Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556605/Gau-8349.inp" -scrdir="/scratch/webmo-13362/556605/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8350. 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 31-Dec-2020 ****************************************** %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=anisole) 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=84,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=84/2; 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=84,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=84/2; 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; ------------------------------------------- C10H13O2(+1) meta propylium anisole arenium ------------------------------------------- Symbolic Z-matrix: Charge = 1 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 3 A7 2 D6 0 O 3 B9 4 A8 5 D7 0 C 10 B10 3 A9 4 D8 0 H 11 B11 10 A10 3 D9 0 H 11 B12 10 A11 3 D10 0 H 11 B13 10 A12 3 D11 0 H 2 B14 3 A13 4 D12 0 C 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 C 16 B17 1 A16 2 D15 0 C 18 B18 16 A17 1 D16 0 H 19 B19 18 A18 16 D17 0 H 19 B20 18 A19 16 D18 0 H 19 B21 18 A20 16 D19 0 H 18 B22 16 A21 1 D20 0 H 18 B23 16 A22 1 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.46738 B2 1.35397 B3 1.43362 B4 1.43489 B5 1.47667 B6 1.082 B7 1.08117 B8 1.295 B9 1.07972 B10 1.5 B11 1.09 B12 1.09 B13 1.09 B14 1.08338 B15 1.63273 B16 1.19083 B17 1.5116 B18 1.52584 B19 1.08832 B20 1.08894 B21 1.08913 B22 1.09494 B23 1.09576 B24 1.09769 A1 123.09304 A2 118.8857 A3 120.89512 A4 115.02843 A5 118.19847 A6 122.53858 A7 123.99757 A8 120.14476 A9 96.10535 A10 109.47122 A11 109.47125 A12 109.47121 A13 119.54728 A14 109.87573 A15 119.41761 A16 115.4163 A17 113.22495 A18 111.22458 A19 111.22009 A20 109.45747 A21 108.26015 A22 107.1962 A23 110.06331 D1 -3.09776 D2 3.60136 D3 -0.90529 D4 -175.97724 D5 178.09764 D6 -176.89702 D7 -178.93304 D8 2.58671 D9 -179.99999 D10 -59.99999 D11 59.99998 D12 -176.40951 D13 123.53759 D14 -8.79205 D15 170.42311 D16 -170.32095 D17 -59.3982 D18 60.92434 D19 -179.33538 D20 -45.87343 D21 67.34139 D22 -125.88745 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 estimate D2E/DX2 ! ! R2 R(1,6) 1.4767 estimate D2E/DX2 ! ! R3 R(1,16) 1.6327 estimate D2E/DX2 ! ! R4 R(1,25) 1.0977 estimate D2E/DX2 ! ! R5 R(2,3) 1.354 estimate D2E/DX2 ! ! R6 R(2,15) 1.0834 estimate D2E/DX2 ! ! R7 R(3,4) 1.4336 estimate D2E/DX2 ! ! R8 R(3,10) 1.0797 estimate D2E/DX2 ! ! R9 R(4,5) 1.4349 estimate D2E/DX2 ! ! R10 R(4,9) 1.295 estimate D2E/DX2 ! ! R11 R(5,6) 1.3502 estimate D2E/DX2 ! ! R12 R(5,8) 1.0812 estimate D2E/DX2 ! ! R13 R(6,7) 1.082 estimate D2E/DX2 ! ! R14 R(10,11) 1.5 estimate D2E/DX2 ! ! R15 R(11,12) 1.09 estimate D2E/DX2 ! ! R16 R(11,13) 1.09 estimate D2E/DX2 ! ! R17 R(11,14) 1.09 estimate D2E/DX2 ! ! R18 R(16,17) 1.1908 estimate D2E/DX2 ! ! R19 R(16,18) 1.5116 estimate D2E/DX2 ! ! R20 R(18,19) 1.5258 estimate D2E/DX2 ! ! R21 R(18,23) 1.0949 estimate D2E/DX2 ! ! R22 R(18,24) 1.0958 estimate D2E/DX2 ! ! R23 R(19,20) 1.0883 estimate D2E/DX2 ! ! R24 R(19,21) 1.0889 estimate D2E/DX2 ! ! R25 R(19,22) 1.0891 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.0284 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.8757 estimate D2E/DX2 ! ! A3 A(2,1,25) 110.0633 estimate D2E/DX2 ! ! A4 A(6,1,16) 109.7619 estimate D2E/DX2 ! ! A5 A(6,1,25) 110.049 estimate D2E/DX2 ! ! A6 A(16,1,25) 101.1751 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.093 estimate D2E/DX2 ! ! A8 A(1,2,15) 117.0402 estimate D2E/DX2 ! ! A9 A(3,2,15) 119.5473 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.8857 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.9201 estimate D2E/DX2 ! ! A12 A(4,3,10) 120.1448 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.8951 estimate D2E/DX2 ! ! A14 A(3,4,9) 123.9976 estimate D2E/DX2 ! ! A15 A(5,4,9) 115.1056 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6118 estimate D2E/DX2 ! ! A17 A(4,5,8) 117.8005 estimate D2E/DX2 ! ! A18 A(6,5,8) 122.5386 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.2351 estimate D2E/DX2 ! ! A20 A(1,6,7) 118.1985 estimate D2E/DX2 ! ! A21 A(5,6,7) 119.5613 estimate D2E/DX2 ! ! A22 A(3,10,11) 96.1053 estimate D2E/DX2 ! ! A23 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A24 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A25 A(10,11,14) 109.4712 estimate D2E/DX2 ! ! A26 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A27 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A28 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A29 A(1,16,17) 119.4176 estimate D2E/DX2 ! ! A30 A(1,16,18) 115.4163 estimate D2E/DX2 ! ! A31 A(17,16,18) 125.1609 estimate D2E/DX2 ! ! A32 A(16,18,19) 113.225 estimate D2E/DX2 ! ! A33 A(16,18,23) 108.2601 estimate D2E/DX2 ! ! A34 A(16,18,24) 107.1962 estimate D2E/DX2 ! ! A35 A(19,18,23) 111.7204 estimate D2E/DX2 ! ! A36 A(19,18,24) 110.671 estimate D2E/DX2 ! ! A37 A(23,18,24) 105.3647 estimate D2E/DX2 ! ! A38 A(18,19,20) 111.2246 estimate D2E/DX2 ! ! A39 A(18,19,21) 111.2201 estimate D2E/DX2 ! ! A40 A(18,19,22) 109.4575 estimate D2E/DX2 ! ! A41 A(20,19,21) 107.9193 estimate D2E/DX2 ! ! A42 A(20,19,22) 108.5443 estimate D2E/DX2 ! ! A43 A(21,19,22) 108.3883 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.9053 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 172.5629 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 123.5376 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -62.9943 estimate D2E/DX2 ! ! D5 D(25,1,2,3) -125.8875 estimate D2E/DX2 ! ! D6 D(25,1,2,15) 47.5807 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 4.8525 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -175.9772 estimate D2E/DX2 ! ! D9 D(16,1,6,5) -119.6501 estimate D2E/DX2 ! ! D10 D(16,1,6,7) 59.5202 estimate D2E/DX2 ! ! D11 D(25,1,6,5) 129.8422 estimate D2E/DX2 ! ! D12 D(25,1,6,7) -50.9876 estimate D2E/DX2 ! ! D13 D(2,1,16,17) -8.792 estimate D2E/DX2 ! ! D14 D(2,1,16,18) 170.4231 estimate D2E/DX2 ! ! D15 D(6,1,16,17) 118.6458 estimate D2E/DX2 ! ! D16 D(6,1,16,18) -62.1391 estimate D2E/DX2 ! ! D17 D(25,1,16,17) -125.1039 estimate D2E/DX2 ! ! D18 D(25,1,16,18) 54.1112 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -3.0978 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 179.457 estimate D2E/DX2 ! ! D21 D(15,2,3,4) -176.4095 estimate D2E/DX2 ! ! D22 D(15,2,3,10) 6.1452 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 3.6014 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -176.897 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -178.933 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 0.5686 estimate D2E/DX2 ! ! D27 D(2,3,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(4,3,10,11) 2.5867 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.2022 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 177.7175 estimate D2E/DX2 ! ! D31 D(9,4,5,6) -179.3415 estimate D2E/DX2 ! ! D32 D(9,4,5,8) -1.8262 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -4.5096 estimate D2E/DX2 ! ! D34 D(4,5,6,7) 176.3312 estimate D2E/DX2 ! ! D35 D(8,5,6,1) 178.0976 estimate D2E/DX2 ! ! D36 D(8,5,6,7) -1.0616 estimate D2E/DX2 ! ! D37 D(3,10,11,12) -180.0 estimate D2E/DX2 ! ! D38 D(3,10,11,13) -60.0 estimate D2E/DX2 ! ! D39 D(3,10,11,14) 60.0 estimate D2E/DX2 ! ! D40 D(1,16,18,19) -170.3209 estimate D2E/DX2 ! ! D41 D(1,16,18,23) -45.8734 estimate D2E/DX2 ! ! D42 D(1,16,18,24) 67.3414 estimate D2E/DX2 ! ! D43 D(17,16,18,19) 8.8428 estimate D2E/DX2 ! ! D44 D(17,16,18,23) 133.2903 estimate D2E/DX2 ! ! D45 D(17,16,18,24) -113.4948 estimate D2E/DX2 ! ! D46 D(16,18,19,20) -59.3982 estimate D2E/DX2 ! ! D47 D(16,18,19,21) 60.9243 estimate D2E/DX2 ! ! D48 D(16,18,19,22) -179.3354 estimate D2E/DX2 ! ! D49 D(23,18,19,20) 178.0567 estimate D2E/DX2 ! ! D50 D(23,18,19,21) -61.6208 estimate D2E/DX2 ! ! D51 D(23,18,19,22) 58.1195 estimate D2E/DX2 ! ! D52 D(24,18,19,20) 60.9832 estimate D2E/DX2 ! ! D53 D(24,18,19,21) -178.6943 estimate D2E/DX2 ! ! D54 D(24,18,19,22) -58.954 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 132 maximum allowed number of steps= 150. 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 1.467376 3 6 0 1.134333 0.000000 2.206642 4 6 0 2.398895 -0.067834 1.534664 5 6 0 2.473273 -0.057545 0.101737 6 6 0 1.337842 0.021140 -0.624732 7 1 0 1.397605 0.088989 -1.702945 8 1 0 3.454323 -0.072702 -0.352390 9 1 0 3.539967 -0.132142 2.143639 10 8 0 1.093416 0.008779 3.285547 11 6 0 2.577771 0.002812 3.501544 12 1 0 2.789374 0.010207 4.570782 13 1 0 3.006681 -0.892995 3.052470 14 1 0 3.015892 0.886888 3.038336 15 1 0 -0.958692 0.109769 1.959897 16 6 0 -0.848323 -1.279851 -0.555097 17 8 0 -1.212618 -2.116430 0.210084 18 6 0 -1.121860 -1.281398 -2.041737 19 6 0 -2.108147 -2.363622 -2.470940 20 1 0 -1.741832 -3.355372 -2.212724 21 1 0 -3.075759 -2.228176 -1.990141 22 1 0 -2.250997 -2.317133 -3.549661 23 1 0 -1.466514 -0.282372 -2.328201 24 1 0 -0.159046 -1.412658 -2.548150 25 1 0 -0.604413 0.835348 -0.376572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467376 0.000000 3 C 2.481125 1.353966 0.000000 4 C 2.848595 2.400797 1.433622 0.000000 5 C 2.476033 2.825838 2.495335 1.434893 0.000000 6 C 1.476671 2.483381 2.838757 2.407642 1.350241 7 H 2.204822 3.465856 3.919452 3.392534 2.106042 8 H 3.473012 3.905020 3.454893 2.162158 1.081167 9 H 4.140534 3.606406 2.410085 1.295003 2.304944 10 O 3.462724 2.121647 1.079717 2.185346 3.470598 11 C 4.348071 3.283710 1.939148 1.976260 3.401948 12 H 5.354695 4.172750 2.885901 3.062120 4.480723 13 H 4.376659 3.514270 2.240212 1.831401 3.112768 14 H 4.371917 3.514270 2.240212 1.884996 3.132093 15 H 2.184568 1.083382 2.110375 3.389064 3.906294 16 C 1.632728 2.539304 3.632649 4.047284 3.599786 17 O 2.448235 2.744176 3.738141 4.358243 4.223332 18 C 2.658804 3.900567 4.978063 5.163245 4.360880 19 C 4.017031 5.053843 6.162805 6.452049 5.738124 20 H 4.380485 5.275949 6.249931 6.480466 5.830909 21 H 4.287857 5.136096 6.348434 6.860259 6.315009 22 H 4.799602 5.967139 7.068563 7.247841 6.384134 23 H 2.766029 4.078824 5.235355 5.468925 4.634336 24 H 2.917870 4.259735 5.126058 5.002098 3.973328 25 H 1.097692 2.112645 3.223979 3.672658 3.240090 6 7 8 9 10 6 C 0.000000 7 H 1.081998 0.000000 8 H 2.135994 2.465813 0.000000 9 H 3.540725 4.408495 2.498205 0.000000 10 O 3.917931 4.998402 4.337639 2.703595 0.000000 11 C 4.308586 5.337315 3.953081 1.669712 1.500000 12 H 5.394482 6.426732 4.968567 2.544539 2.127933 13 H 4.140348 5.115407 3.530770 1.299717 2.127933 14 H 4.121097 5.072992 3.551065 1.453809 2.127934 15 H 3.458646 4.355340 4.985445 4.508904 2.445137 16 C 2.544944 2.869751 4.473372 5.278021 4.492379 17 O 3.430884 3.916225 5.125772 5.501191 4.392355 18 C 3.123242 2.887983 5.025564 6.369521 5.912019 19 C 4.579347 4.346886 6.377903 7.627257 7.001103 20 H 4.838072 4.688236 6.421588 7.567332 7.041813 21 H 5.138446 5.046059 7.068964 8.077705 7.086527 22 H 5.186761 4.744689 6.914527 8.409703 7.957075 23 H 3.295199 2.955002 5.306829 6.714520 6.176746 24 H 2.827717 2.322170 4.435457 6.110262 6.133610 25 H 2.120583 2.514834 4.159144 4.946048 4.120311 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090001 1.779964 1.779963 0.000000 15 H 3.859363 4.568876 4.233607 4.190974 0.000000 16 C 5.462571 6.416519 5.293888 5.704356 2.875486 17 O 5.449031 6.289214 5.232440 5.907557 2.842936 18 C 6.787078 7.790469 6.568611 6.901420 4.239698 19 C 7.951630 8.899811 7.670220 8.195958 5.203002 20 H 7.911336 8.824676 7.505594 8.258713 5.480080 21 H 8.191356 9.080520 8.012908 8.491019 5.054776 22 H 8.855430 9.836841 8.559175 9.022614 6.157527 23 H 7.100951 8.111360 7.023813 7.089348 4.335833 24 H 6.789147 7.835618 6.454364 6.824732 4.824905 25 H 5.085194 6.055986 5.271195 4.977034 2.472058 16 17 18 19 20 16 C 0.000000 17 O 1.190831 0.000000 18 C 1.511596 2.403376 0.000000 19 C 2.536173 2.837423 1.525840 0.000000 20 H 2.802476 2.772192 2.171398 1.088315 0.000000 21 H 2.814274 2.885268 2.171812 1.088938 1.760533 22 H 3.465669 3.905662 2.149775 1.089130 1.767650 23 H 2.126270 3.141835 1.094943 2.182583 3.087469 24 H 2.113055 3.035320 1.095763 2.170090 2.528213 25 H 2.136687 3.070355 2.742469 4.108650 4.714585 21 22 23 24 25 21 H 0.000000 22 H 1.766422 0.000000 23 H 2.547568 2.499526 0.000000 24 H 3.079555 2.489449 1.742239 0.000000 25 H 4.253979 4.766326 2.408604 3.157156 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.471060 0.201723 0.784011 2 6 0 0.618624 -0.778627 0.715492 3 6 0 1.844038 -0.488315 0.218195 4 6 0 2.078432 0.816216 -0.328185 5 6 0 1.061820 1.827802 -0.282237 6 6 0 -0.130759 1.549829 0.286655 7 1 0 -0.875126 2.330164 0.374485 8 1 0 1.304985 2.805276 -0.675094 9 1 0 3.191506 1.180542 -0.880784 10 8 0 2.623518 -1.235001 0.192513 11 6 0 3.667256 -0.354750 -0.428590 12 1 0 4.589718 -0.920781 -0.558103 13 1 0 3.316454 -0.004654 -1.399400 14 1 0 3.854045 0.500835 0.220398 15 1 0 0.446146 -1.740265 1.183701 16 6 0 -1.779314 -0.366011 -0.010943 17 8 0 -1.683352 -1.359238 -0.660843 18 6 0 -3.046892 0.437675 0.168661 19 6 0 -4.283682 -0.255178 -0.395690 20 1 0 -4.175819 -0.447290 -1.461471 21 1 0 -4.462356 -1.208087 0.100118 22 1 0 -5.155760 0.379544 -0.244652 23 1 0 -3.160597 0.665637 1.233558 24 1 0 -2.888823 1.405532 -0.320177 25 1 0 -0.856477 0.265273 1.809849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3797349 0.5128888 0.4533834 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 700.4067712364 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.05D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 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= 10267500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 443. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1383 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1478 668. Error on total polarization charges = 0.01567 SCF Done: E(RB3LYP) = -538.971231608 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0012 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25553 -19.19127 -10.34310 -10.31170 -10.29669 Alpha occ. eigenvalues -- -10.28086 -10.26994 -10.26429 -10.25694 -10.24546 Alpha occ. eigenvalues -- -10.23098 -10.19454 -1.30243 -1.13217 -0.93402 Alpha occ. eigenvalues -- -0.88954 -0.84191 -0.82061 -0.81022 -0.71876 Alpha occ. eigenvalues -- -0.68895 -0.67717 -0.65660 -0.61838 -0.59873 Alpha occ. eigenvalues -- -0.58674 -0.55758 -0.54467 -0.54063 -0.51835 Alpha occ. eigenvalues -- -0.50548 -0.50043 -0.48496 -0.48218 -0.45375 Alpha occ. eigenvalues -- -0.44045 -0.42282 -0.41140 -0.40429 -0.39309 Alpha occ. eigenvalues -- -0.38905 -0.34479 -0.32215 -0.30101 Alpha virt. eigenvalues -- -0.18543 -0.08653 -0.08454 -0.05629 -0.03541 Alpha virt. eigenvalues -- -0.02092 -0.00690 -0.00240 0.00502 0.01097 Alpha virt. eigenvalues -- 0.01504 0.02070 0.02661 0.03357 0.04075 Alpha virt. eigenvalues -- 0.04171 0.05044 0.05222 0.05539 0.06198 Alpha virt. eigenvalues -- 0.06960 0.07413 0.07620 0.07919 0.08999 Alpha virt. eigenvalues -- 0.09322 0.09992 0.10348 0.10756 0.11558 Alpha virt. eigenvalues -- 0.11861 0.12028 0.12154 0.12824 0.13563 Alpha virt. eigenvalues -- 0.14729 0.15144 0.15426 0.15784 0.16070 Alpha virt. eigenvalues -- 0.16634 0.17021 0.17513 0.17857 0.18086 Alpha virt. eigenvalues -- 0.18512 0.19039 0.19266 0.19648 0.20496 Alpha virt. eigenvalues -- 0.20879 0.21240 0.21302 0.21715 0.22409 Alpha virt. eigenvalues -- 0.23162 0.23567 0.24350 0.24631 0.25026 Alpha virt. eigenvalues -- 0.25764 0.26663 0.26902 0.27265 0.27870 Alpha virt. eigenvalues -- 0.28198 0.29687 0.29890 0.30991 0.32940 Alpha virt. eigenvalues -- 0.33954 0.34840 0.35024 0.35449 0.36299 Alpha virt. eigenvalues -- 0.36604 0.39387 0.41962 0.42410 0.43720 Alpha virt. eigenvalues -- 0.45049 0.46018 0.46230 0.47594 0.47780 Alpha virt. eigenvalues -- 0.48163 0.48866 0.49469 0.50260 0.50786 Alpha virt. eigenvalues -- 0.51116 0.52149 0.53145 0.53664 0.53884 Alpha virt. eigenvalues -- 0.54630 0.56663 0.56842 0.57287 0.58501 Alpha virt. eigenvalues -- 0.58648 0.59995 0.60340 0.60991 0.61488 Alpha virt. eigenvalues -- 0.62881 0.63328 0.63859 0.64799 0.65426 Alpha virt. eigenvalues -- 0.65780 0.66628 0.67288 0.68281 0.69454 Alpha virt. eigenvalues -- 0.69861 0.70376 0.71940 0.72807 0.73504 Alpha virt. eigenvalues -- 0.74058 0.74882 0.75639 0.76278 0.77346 Alpha virt. eigenvalues -- 0.78370 0.79246 0.82414 0.83009 0.84902 Alpha virt. eigenvalues -- 0.85868 0.86871 0.87522 0.87941 0.90091 Alpha virt. eigenvalues -- 0.90472 0.92206 0.94148 0.96872 0.97406 Alpha virt. eigenvalues -- 0.98882 1.00512 1.03174 1.03854 1.06359 Alpha virt. eigenvalues -- 1.06711 1.07785 1.07956 1.08334 1.10549 Alpha virt. eigenvalues -- 1.11481 1.12150 1.14925 1.15296 1.15814 Alpha virt. eigenvalues -- 1.16672 1.17606 1.18758 1.20664 1.21826 Alpha virt. eigenvalues -- 1.22706 1.25181 1.26423 1.27084 1.28034 Alpha virt. eigenvalues -- 1.29239 1.29838 1.30590 1.31176 1.32841 Alpha virt. eigenvalues -- 1.34440 1.36768 1.38241 1.39759 1.41624 Alpha virt. eigenvalues -- 1.43525 1.43977 1.45935 1.45952 1.48889 Alpha virt. eigenvalues -- 1.51459 1.53072 1.55498 1.58407 1.60722 Alpha virt. eigenvalues -- 1.64734 1.65418 1.66631 1.69001 1.70356 Alpha virt. eigenvalues -- 1.71673 1.72875 1.74552 1.76386 1.76711 Alpha virt. eigenvalues -- 1.77684 1.80770 1.83856 1.85524 1.88362 Alpha virt. eigenvalues -- 1.92415 1.94459 1.98581 2.00822 2.02734 Alpha virt. eigenvalues -- 2.04369 2.06449 2.08876 2.11743 2.13689 Alpha virt. eigenvalues -- 2.15870 2.16202 2.17098 2.17720 2.18740 Alpha virt. eigenvalues -- 2.21753 2.25024 2.27915 2.28659 2.30145 Alpha virt. eigenvalues -- 2.32158 2.33180 2.33473 2.35459 2.36829 Alpha virt. eigenvalues -- 2.38237 2.42160 2.43185 2.46089 2.49118 Alpha virt. eigenvalues -- 2.50464 2.54684 2.55132 2.56008 2.59424 Alpha virt. eigenvalues -- 2.62544 2.64160 2.65786 2.66536 2.69311 Alpha virt. eigenvalues -- 2.70436 2.73500 2.74534 2.77505 2.78610 Alpha virt. eigenvalues -- 2.80537 2.81106 2.84234 2.85260 2.85883 Alpha virt. eigenvalues -- 2.87583 2.88056 2.92632 2.95647 2.98190 Alpha virt. eigenvalues -- 3.00446 3.03209 3.04163 3.06036 3.08381 Alpha virt. eigenvalues -- 3.10974 3.12593 3.18557 3.20355 3.21707 Alpha virt. eigenvalues -- 3.23202 3.23958 3.26757 3.27831 3.29302 Alpha virt. eigenvalues -- 3.30223 3.30889 3.31204 3.33598 3.35293 Alpha virt. eigenvalues -- 3.36577 3.37552 3.38870 3.39552 3.40523 Alpha virt. eigenvalues -- 3.41515 3.43313 3.44296 3.44640 3.46407 Alpha virt. eigenvalues -- 3.47692 3.50328 3.51476 3.52816 3.54428 Alpha virt. eigenvalues -- 3.55813 3.56870 3.57255 3.60396 3.61446 Alpha virt. eigenvalues -- 3.64181 3.64721 3.67171 3.69158 3.70436 Alpha virt. eigenvalues -- 3.71577 3.73104 3.75192 3.76186 3.78860 Alpha virt. eigenvalues -- 3.79307 3.81283 3.84762 3.86523 3.91075 Alpha virt. eigenvalues -- 3.94039 3.96991 4.00062 4.04558 4.07633 Alpha virt. eigenvalues -- 4.10254 4.15322 4.16864 4.18799 4.21701 Alpha virt. eigenvalues -- 4.22091 4.28707 4.32995 4.36516 4.46903 Alpha virt. eigenvalues -- 4.49458 4.53179 4.65190 4.80940 5.02397 Alpha virt. eigenvalues -- 5.04767 5.06252 5.31983 5.55198 5.98151 Alpha virt. eigenvalues -- 6.21374 6.77214 6.80928 6.87749 6.97719 Alpha virt. eigenvalues -- 7.01798 7.09577 7.17010 7.20224 7.28500 Alpha virt. eigenvalues -- 7.39037 23.79281 23.83574 23.90305 23.92426 Alpha virt. eigenvalues -- 23.97587 24.00203 24.04928 24.07291 24.19920 Alpha virt. eigenvalues -- 24.35866 49.96454 50.14427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.149654 -1.710072 0.504090 -1.395562 1.188284 -1.730095 2 C -1.710072 12.515339 -3.395714 -0.101255 -1.241091 0.720369 3 C 0.504090 -3.395714 8.741893 -0.274001 0.512653 -0.713193 4 C -1.395562 -0.101255 -0.274001 7.154825 -0.921656 0.906125 5 C 1.188284 -1.241091 0.512653 -0.921656 8.147797 -0.896014 6 C -1.730095 0.720369 -0.713193 0.906125 -0.896014 7.108668 7 H -0.045972 0.009614 -0.004749 0.022131 -0.082446 0.449940 8 H 0.011769 -0.007024 -0.001866 -0.062300 0.449766 -0.040593 9 H 0.017631 -0.033850 -0.038480 0.538073 -0.017426 0.024687 10 O 0.015677 -0.971294 0.381285 0.233146 -0.025120 -0.009635 11 C -0.090267 -0.312268 -0.009987 -0.322718 -0.259965 0.022090 12 H -0.000106 -0.018210 0.030589 0.046152 0.001111 0.001384 13 H -0.009711 0.030455 -0.007038 -0.122187 -0.014950 -0.010853 14 H 0.000920 0.012397 -0.106535 -0.038132 0.021806 0.001915 15 H -0.052918 0.494746 -0.106696 0.002963 -0.008186 0.030000 16 C -1.013252 0.544534 -0.005919 0.097657 0.002511 0.358074 17 O 0.089366 0.083453 -0.135222 0.000075 -0.000723 -0.054198 18 C 0.332488 -0.215448 0.031399 -0.005916 -0.025460 -0.052765 19 C -0.156615 0.054538 -0.036747 -0.001787 -0.025309 0.011125 20 H -0.001184 -0.000820 0.002548 -0.000030 0.000607 -0.000493 21 H 0.000598 -0.002277 -0.000133 -0.000152 0.000695 -0.000290 22 H 0.004065 0.000069 -0.000089 -0.000072 -0.000234 0.000602 23 H 0.035865 0.011766 0.010110 -0.000335 -0.005849 -0.041202 24 H -0.014960 0.005419 -0.007403 -0.003665 0.000472 0.015668 25 H 0.507144 -0.050590 -0.006200 -0.020528 0.024134 -0.073537 7 8 9 10 11 12 1 C -0.045972 0.011769 0.017631 0.015677 -0.090267 -0.000106 2 C 0.009614 -0.007024 -0.033850 -0.971294 -0.312268 -0.018210 3 C -0.004749 -0.001866 -0.038480 0.381285 -0.009987 0.030589 4 C 0.022131 -0.062300 0.538073 0.233146 -0.322718 0.046152 5 C -0.082446 0.449766 -0.017426 -0.025120 -0.259965 0.001111 6 C 0.449940 -0.040593 0.024687 -0.009635 0.022090 0.001384 7 H 0.511840 -0.005163 -0.000308 0.000186 0.001307 -0.000003 8 H -0.005163 0.521158 -0.007142 -0.000070 0.002074 0.000019 9 H -0.000308 -0.007142 0.570393 0.015979 -0.200083 0.014812 10 O 0.000186 -0.000070 0.015979 8.409599 0.306016 -0.030249 11 C 0.001307 0.002074 -0.200083 0.306016 5.582424 0.336089 12 H -0.000003 0.000019 0.014812 -0.030249 0.336089 0.536253 13 H 0.000040 -0.000073 -0.055030 -0.025419 0.520188 -0.033714 14 H 0.000038 0.000042 -0.052903 -0.009909 0.499061 -0.030145 15 H -0.000215 0.000067 -0.000236 0.008608 -0.003444 0.000093 16 C -0.007237 -0.001535 -0.002582 -0.002307 -0.004697 -0.000286 17 O 0.000553 0.000045 -0.000003 0.001784 -0.003694 0.000000 18 C -0.002416 0.000661 0.000026 0.002586 0.000669 -0.000005 19 C 0.003013 -0.000099 -0.000009 0.000137 -0.001496 -0.000001 20 H 0.000039 0.000000 -0.000000 0.000000 0.000029 0.000000 21 H -0.000010 -0.000000 0.000000 -0.000001 -0.000001 -0.000000 22 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 23 H 0.001207 -0.000002 -0.000000 -0.000010 0.000141 -0.000000 24 H -0.001106 -0.000005 0.000000 -0.000007 -0.000257 -0.000000 25 H -0.002647 -0.000274 0.000025 -0.000573 -0.000027 -0.000003 13 14 15 16 17 18 1 C -0.009711 0.000920 -0.052918 -1.013252 0.089366 0.332488 2 C 0.030455 0.012397 0.494746 0.544534 0.083453 -0.215448 3 C -0.007038 -0.106535 -0.106696 -0.005919 -0.135222 0.031399 4 C -0.122187 -0.038132 0.002963 0.097657 0.000075 -0.005916 5 C -0.014950 0.021806 -0.008186 0.002511 -0.000723 -0.025460 6 C -0.010853 0.001915 0.030000 0.358074 -0.054198 -0.052765 7 H 0.000040 0.000038 -0.000215 -0.007237 0.000553 -0.002416 8 H -0.000073 0.000042 0.000067 -0.001535 0.000045 0.000661 9 H -0.055030 -0.052903 -0.000236 -0.002582 -0.000003 0.000026 10 O -0.025419 -0.009909 0.008608 -0.002307 0.001784 0.002586 11 C 0.520188 0.499061 -0.003444 -0.004697 -0.003694 0.000669 12 H -0.033714 -0.030145 0.000093 -0.000286 0.000000 -0.000005 13 H 0.567725 -0.022750 0.000038 0.000533 0.000004 -0.000168 14 H -0.022750 0.518626 -0.000018 0.000725 -0.000001 0.000030 15 H 0.000038 -0.000018 0.493923 -0.011016 -0.004334 -0.000705 16 C 0.000533 0.000725 -0.011016 5.600568 0.368486 -0.170508 17 O 0.000004 -0.000001 -0.004334 0.368486 8.055572 0.004292 18 C -0.000168 0.000030 -0.000705 -0.170508 0.004292 5.430782 19 C -0.000011 0.000007 -0.000433 0.051954 -0.019885 0.116925 20 H -0.000000 0.000000 0.000006 0.004205 0.000199 -0.052377 21 H 0.000000 -0.000000 0.000003 -0.006863 -0.000919 -0.047860 22 H 0.000000 -0.000000 -0.000000 0.014387 0.000960 -0.019367 23 H 0.000000 0.000000 0.000119 -0.026097 -0.000638 0.391960 24 H -0.000001 0.000000 -0.000003 -0.023402 -0.001772 0.393633 25 H 0.000022 -0.000001 -0.003485 -0.050796 -0.003536 0.002083 19 20 21 22 23 24 1 C -0.156615 -0.001184 0.000598 0.004065 0.035865 -0.014960 2 C 0.054538 -0.000820 -0.002277 0.000069 0.011766 0.005419 3 C -0.036747 0.002548 -0.000133 -0.000089 0.010110 -0.007403 4 C -0.001787 -0.000030 -0.000152 -0.000072 -0.000335 -0.003665 5 C -0.025309 0.000607 0.000695 -0.000234 -0.005849 0.000472 6 C 0.011125 -0.000493 -0.000290 0.000602 -0.041202 0.015668 7 H 0.003013 0.000039 -0.000010 -0.000001 0.001207 -0.001106 8 H -0.000099 0.000000 -0.000000 -0.000000 -0.000002 -0.000005 9 H -0.000009 -0.000000 0.000000 -0.000000 -0.000000 0.000000 10 O 0.000137 0.000000 -0.000001 -0.000000 -0.000010 -0.000007 11 C -0.001496 0.000029 -0.000001 -0.000001 0.000141 -0.000257 12 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000011 -0.000000 0.000000 0.000000 0.000000 -0.000001 14 H 0.000007 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H -0.000433 0.000006 0.000003 -0.000000 0.000119 -0.000003 16 C 0.051954 0.004205 -0.006863 0.014387 -0.026097 -0.023402 17 O -0.019885 0.000199 -0.000919 0.000960 -0.000638 -0.001772 18 C 0.116925 -0.052377 -0.047860 -0.019367 0.391960 0.393633 19 C 5.398467 0.421991 0.429969 0.377046 -0.029360 -0.023284 20 H 0.421991 0.534964 -0.028898 -0.025010 0.006405 -0.005512 21 H 0.429969 -0.028898 0.538766 -0.025070 -0.005769 0.006510 22 H 0.377046 -0.025010 -0.025070 0.542261 -0.004298 -0.004220 23 H -0.029360 0.006405 -0.005769 -0.004298 0.530465 -0.033866 24 H -0.023284 -0.005512 0.006510 -0.004220 -0.033866 0.542997 25 H -0.001622 0.000013 0.000047 -0.000025 0.000616 0.000468 25 1 C 0.507144 2 C -0.050590 3 C -0.006200 4 C -0.020528 5 C 0.024134 6 C -0.073537 7 H -0.002647 8 H -0.000274 9 H 0.000025 10 O -0.000573 11 C -0.000027 12 H -0.000003 13 H 0.000022 14 H -0.000001 15 H -0.003485 16 C -0.050796 17 O -0.003536 18 C 0.002083 19 C -0.001622 20 H 0.000013 21 H 0.000047 22 H -0.000025 23 H 0.000616 24 H 0.000468 25 H 0.480828 Mulliken charges: 1 1 C 0.363161 2 C -0.422787 3 C 0.635406 4 C 0.269147 5 C -0.825410 6 C -0.027780 7 H 0.152364 8 H 0.140546 9 H 0.226426 10 O -0.300409 11 C -0.061186 12 H 0.146221 13 H 0.182902 14 H 0.204827 15 H 0.161124 16 C 0.282865 17 O -0.379865 18 C -0.114537 19 C -0.568516 20 H 0.143318 21 H 0.141653 22 H 0.138996 23 H 0.158771 24 H 0.154297 25 H 0.198467 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.561628 2 C -0.261663 3 C 0.635406 4 C 0.495573 5 C -0.684864 6 C 0.124584 10 O -0.300409 11 C 0.472764 16 C 0.282865 17 O -0.379865 18 C 0.198531 19 C -0.144549 Electronic spatial extent (au): = 2498.2260 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6600 Y= 4.3412 Z= 1.3511 Tot= 6.5105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0805 YY= -64.5865 ZZ= -65.5579 XY= -0.6805 XZ= -9.1629 YZ= -3.9762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.6611 YY= -11.8448 ZZ= -12.8163 XY= -0.6805 XZ= -9.1629 YZ= -3.9762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.0368 YYY= 11.2230 ZZZ= 2.3913 XYY= 7.6944 XXY= 19.6864 XXZ= -16.1883 XZZ= 5.1294 YZZ= -3.0700 YYZ= 1.0976 XYZ= -0.8616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1996.0799 YYYY= -464.3942 ZZZZ= -176.7207 XXXY= 2.8835 XXXZ= -77.7376 YYYX= -3.9303 YYYZ= -19.2149 ZZZX= -11.8535 ZZZY= -0.6844 XXYY= -501.9204 XXZZ= -436.6444 YYZZ= -115.1582 XXYZ= -9.6602 YYXZ= -14.9494 ZZXY= -3.2942 N-N= 7.004067712364D+02 E-N=-2.642599355966D+03 KE= 5.383160485926D+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 0.014059011 -0.003511647 0.011585729 2 6 -0.028342418 0.015291127 -0.047984301 3 6 -0.000662776 -0.014662080 -0.485328715 4 6 0.083387274 -0.006685159 -0.135440879 5 6 -0.004987811 0.002192529 0.027012647 6 6 -0.012783740 -0.000371727 -0.016764754 7 1 -0.001468443 -0.000804233 -0.001255313 8 1 -0.001132865 -0.000129334 -0.002267434 9 1 -0.066785320 0.005112102 -0.117352249 10 8 0.068231273 0.007518249 0.502166224 11 6 -0.008442270 0.002453117 0.188380547 12 1 -0.011728515 0.001992276 0.008407948 13 1 -0.016230905 -0.009648167 0.043076766 14 1 -0.010747285 0.008008206 0.026754999 15 1 0.000748597 -0.005398496 0.003506254 16 6 -0.000868164 -0.002569501 -0.004764662 17 8 -0.000840340 -0.000450527 -0.000232659 18 6 -0.000055200 0.000889194 -0.000043011 19 6 0.000633878 0.000989500 0.000710362 20 1 0.000529610 -0.000929813 -0.000056792 21 1 -0.000964293 0.000275754 0.000281407 22 1 -0.000137489 -0.000085170 -0.000884200 23 1 -0.000362855 -0.000247122 0.000224165 24 1 0.000044910 -0.000233011 0.000544103 25 1 -0.001093863 0.001003932 -0.000276181 ------------------------------------------------------------------- Cartesian Forces: Max 0.502166224 RMS 0.087947502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.828355031 RMS 0.116391024 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00369 0.00424 0.00434 0.00613 Eigenvalues --- 0.01223 0.01636 0.01672 0.01770 0.02007 Eigenvalues --- 0.02123 0.02277 0.02836 0.03984 0.04764 Eigenvalues --- 0.05260 0.05542 0.05714 0.05929 0.06527 Eigenvalues --- 0.07024 0.09648 0.09988 0.09988 0.12951 Eigenvalues --- 0.15867 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17364 0.18853 0.19683 0.21662 0.21892 Eigenvalues --- 0.21986 0.23483 0.24974 0.24997 0.25000 Eigenvalues --- 0.25000 0.29811 0.31191 0.32377 0.33503 Eigenvalues --- 0.33939 0.34155 0.34248 0.34813 0.34813 Eigenvalues --- 0.34813 0.34913 0.34936 0.35008 0.35051 Eigenvalues --- 0.35589 0.35754 0.35854 0.39005 0.39825 Eigenvalues --- 0.51196 0.54607 1.09569 1.98854 RFO step: Lambda=-1.02733275D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.15376370 RMS(Int)= 0.01085907 Iteration 2 RMS(Cart)= 0.04980894 RMS(Int)= 0.00099305 Iteration 3 RMS(Cart)= 0.00202402 RMS(Int)= 0.00003412 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00003412 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77294 -0.00864 0.00000 -0.00230 -0.00228 2.77066 R2 2.79050 -0.04432 0.00000 -0.01189 -0.01196 2.77855 R3 3.08541 0.00433 0.00000 0.00124 0.00124 3.08665 R4 2.07434 0.00146 0.00000 0.00038 0.00038 2.07472 R5 2.55863 0.07385 0.00000 0.01701 0.01709 2.57572 R6 2.04729 0.00039 0.00000 0.00010 0.00010 2.04739 R7 2.70915 0.15550 0.00000 0.03898 0.03905 2.74820 R8 2.04037 0.76753 0.00000 0.09036 0.09036 2.13073 R9 2.71155 -0.00369 0.00000 -0.00081 -0.00082 2.71073 R10 2.44720 -0.11429 0.00000 -0.03338 -0.03338 2.41383 R11 2.55159 -0.01830 0.00000 -0.00441 -0.00449 2.54709 R12 2.04311 -0.00008 0.00000 -0.00002 -0.00002 2.04309 R13 2.04468 0.00112 0.00000 0.00029 0.00029 2.04497 R14 2.83459 -0.00832 0.00000 -0.00219 -0.00219 2.83240 R15 2.05980 0.00599 0.00000 0.00155 0.00155 2.06135 R16 2.05980 -0.01622 0.00000 -0.00419 -0.00419 2.05562 R17 2.05980 -0.00920 0.00000 -0.00237 -0.00237 2.05743 R18 2.25034 0.00042 0.00000 0.00007 0.00007 2.25041 R19 2.85650 -0.00067 0.00000 -0.00018 -0.00018 2.85633 R20 2.88342 -0.00024 0.00000 -0.00006 -0.00006 2.88335 R21 2.06914 -0.00017 0.00000 -0.00005 -0.00005 2.06910 R22 2.07069 -0.00017 0.00000 -0.00004 -0.00004 2.07065 R23 2.05662 0.00102 0.00000 0.00026 0.00026 2.05688 R24 2.05779 0.00100 0.00000 0.00026 0.00026 2.05805 R25 2.05816 0.00090 0.00000 0.00023 0.00023 2.05839 A1 2.00762 0.01056 0.00000 0.00252 0.00248 2.01011 A2 1.91769 0.00101 0.00000 0.00056 0.00057 1.91826 A3 1.92097 -0.00444 0.00000 -0.00114 -0.00112 1.91985 A4 1.91571 -0.00638 0.00000 -0.00160 -0.00157 1.91414 A5 1.92072 -0.00300 0.00000 -0.00075 -0.00075 1.91997 A6 1.76584 0.00088 0.00000 0.00005 0.00005 1.76589 A7 2.14838 0.08543 0.00000 0.02440 0.02450 2.17287 A8 2.04274 -0.03933 0.00000 -0.01117 -0.01121 2.03152 A9 2.08649 -0.04554 0.00000 -0.01305 -0.01310 2.07339 A10 2.07495 -0.14486 0.00000 -0.03961 -0.03946 2.03549 A11 2.11045 -0.29055 0.00000 -0.08111 -0.08118 2.02927 A12 2.09692 0.43563 0.00000 0.12080 0.12072 2.21765 A13 2.11002 0.02888 0.00000 0.00861 0.00866 2.11867 A14 2.16417 0.07372 0.00000 0.02206 0.02204 2.18620 A15 2.00897 -0.10259 0.00000 -0.03067 -0.03069 1.97828 A16 2.08762 0.03843 0.00000 0.01043 0.01032 2.09794 A17 2.05601 -0.01667 0.00000 -0.00445 -0.00440 2.05161 A18 2.13870 -0.02163 0.00000 -0.00594 -0.00589 2.13281 A19 2.13340 -0.01846 0.00000 -0.00636 -0.00650 2.12690 A20 2.06295 0.00767 0.00000 0.00271 0.00279 2.06574 A21 2.08674 0.01077 0.00000 0.00364 0.00371 2.09045 A22 1.67735 0.82836 0.00000 0.23027 0.23027 1.90762 A23 1.91063 -0.03629 0.00000 -0.01116 -0.01118 1.89945 A24 1.91063 0.00476 0.00000 0.00155 0.00152 1.91215 A25 1.91063 0.00902 0.00000 0.00288 0.00285 1.91348 A26 1.91063 -0.01197 0.00000 -0.00393 -0.00396 1.90667 A27 1.91063 -0.00635 0.00000 -0.00215 -0.00217 1.90846 A28 1.91063 0.04082 0.00000 0.01282 0.01278 1.92341 A29 2.08423 0.00169 0.00000 0.00047 0.00047 2.08470 A30 2.01439 -0.00165 0.00000 -0.00046 -0.00046 2.01394 A31 2.18447 -0.00004 0.00000 -0.00001 -0.00001 2.18446 A32 1.97615 0.00043 0.00000 0.00012 0.00012 1.97627 A33 1.88950 -0.00007 0.00000 -0.00002 -0.00002 1.88948 A34 1.87093 -0.00045 0.00000 -0.00014 -0.00014 1.87079 A35 1.94989 -0.00027 0.00000 -0.00008 -0.00008 1.94981 A36 1.93157 0.00004 0.00000 0.00001 0.00001 1.93159 A37 1.83896 0.00031 0.00000 0.00010 0.00010 1.83906 A38 1.94124 -0.00006 0.00000 -0.00002 -0.00002 1.94122 A39 1.94116 0.00003 0.00000 0.00001 0.00001 1.94117 A40 1.91039 0.00008 0.00000 0.00002 0.00002 1.91041 A41 1.88355 0.00019 0.00000 0.00006 0.00006 1.88361 A42 1.89446 -0.00015 0.00000 -0.00005 -0.00005 1.89441 A43 1.89173 -0.00009 0.00000 -0.00003 -0.00003 1.89171 D1 -0.01580 -0.00199 0.00000 -0.00079 -0.00082 -0.01662 D2 3.01179 0.00014 0.00000 0.00004 0.00003 3.01182 D3 2.15614 -0.00170 0.00000 -0.00056 -0.00058 2.15556 D4 -1.09946 0.00044 0.00000 0.00027 0.00027 -1.09919 D5 -2.19715 -0.00245 0.00000 -0.00080 -0.00081 -2.19796 D6 0.83044 -0.00032 0.00000 0.00004 0.00004 0.83048 D7 0.08469 0.00167 0.00000 0.00051 0.00050 0.08519 D8 -3.07138 0.00085 0.00000 0.00031 0.00031 -3.07107 D9 -2.08829 -0.00249 0.00000 -0.00085 -0.00086 -2.08915 D10 1.03882 -0.00331 0.00000 -0.00105 -0.00105 1.03778 D11 2.26617 0.00137 0.00000 0.00031 0.00029 2.26646 D12 -0.88990 0.00055 0.00000 0.00011 0.00011 -0.88980 D13 -0.15345 -0.00455 0.00000 -0.00115 -0.00114 -0.15459 D14 2.97444 -0.00482 0.00000 -0.00124 -0.00123 2.97322 D15 2.07076 0.00515 0.00000 0.00134 0.00133 2.07209 D16 -1.08453 0.00488 0.00000 0.00125 0.00124 -1.08329 D17 -2.18348 -0.00035 0.00000 -0.00011 -0.00011 -2.18359 D18 0.94442 -0.00062 0.00000 -0.00020 -0.00020 0.94421 D19 -0.05407 0.00460 0.00000 0.00145 0.00145 -0.05262 D20 3.13211 -0.01245 0.00000 -0.00360 -0.00359 3.12852 D21 -3.07893 0.00174 0.00000 0.00040 0.00038 -3.07854 D22 0.10725 -0.01531 0.00000 -0.00465 -0.00466 0.10260 D23 0.06286 -0.00276 0.00000 -0.00082 -0.00082 0.06204 D24 -3.08744 -0.00270 0.00000 -0.00089 -0.00089 -3.08833 D25 -3.12297 -0.00474 0.00000 -0.00106 -0.00103 -3.12400 D26 0.00992 -0.00469 0.00000 -0.00114 -0.00110 0.00882 D27 3.14159 -0.00272 0.00000 -0.00077 -0.00083 3.14076 D28 0.04515 -0.00495 0.00000 -0.00173 -0.00167 0.04347 D29 0.00353 -0.00360 0.00000 -0.00100 -0.00098 0.00255 D30 3.10176 -0.00106 0.00000 -0.00029 -0.00027 3.10148 D31 -3.13010 -0.00443 0.00000 -0.00117 -0.00114 -3.13124 D32 -0.03187 -0.00188 0.00000 -0.00045 -0.00044 -0.03231 D33 -0.07871 0.00051 0.00000 0.00019 0.00020 -0.07851 D34 3.07756 0.00137 0.00000 0.00040 0.00039 3.07795 D35 3.10839 -0.00239 0.00000 -0.00063 -0.00061 3.10778 D36 -0.01853 -0.00152 0.00000 -0.00042 -0.00041 -0.01894 D37 -3.14159 -0.00821 0.00000 -0.00292 -0.00293 3.13866 D38 -1.04720 -0.04217 0.00000 -0.01362 -0.01362 -1.06082 D39 1.04720 0.01626 0.00000 0.00479 0.00480 1.05200 D40 -2.97266 0.00010 0.00000 0.00003 0.00003 -2.97263 D41 -0.80064 -0.00000 0.00000 0.00000 0.00000 -0.80064 D42 1.17533 0.00010 0.00000 0.00004 0.00004 1.17537 D43 0.15434 -0.00016 0.00000 -0.00006 -0.00006 0.15428 D44 2.32636 -0.00027 0.00000 -0.00009 -0.00009 2.32626 D45 -1.98086 -0.00017 0.00000 -0.00006 -0.00006 -1.98092 D46 -1.03669 -0.00005 0.00000 -0.00002 -0.00002 -1.03671 D47 1.06333 0.00017 0.00000 0.00005 0.00005 1.06338 D48 -3.12999 0.00013 0.00000 0.00004 0.00004 -3.12995 D49 3.10768 -0.00007 0.00000 -0.00002 -0.00002 3.10765 D50 -1.07548 0.00015 0.00000 0.00005 0.00005 -1.07543 D51 1.01438 0.00011 0.00000 0.00004 0.00004 1.01441 D52 1.06436 -0.00031 0.00000 -0.00010 -0.00010 1.06426 D53 -3.11880 -0.00009 0.00000 -0.00003 -0.00003 -3.11883 D54 -1.02894 -0.00013 0.00000 -0.00004 -0.00004 -1.02898 Item Value Threshold Converged? Maximum Force 0.828355 0.000450 NO RMS Force 0.116391 0.000300 NO Maximum Displacement 0.937334 0.001800 NO RMS Displacement 0.198981 0.001200 NO Predicted change in Energy=-3.463835D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033202 -0.004777 -0.074708 2 6 0 0.109115 -0.014495 1.389463 3 6 0 1.270839 -0.006027 2.102290 4 6 0 2.505974 -0.054365 1.336100 5 6 0 2.496876 -0.032205 -0.098158 6 6 0 1.329230 0.037576 -0.767838 7 1 0 1.332567 0.113556 -1.847312 8 1 0 3.452225 -0.032416 -0.604326 9 1 0 3.680944 -0.109766 1.834071 10 8 0 1.167370 -0.002160 3.225062 11 6 0 2.530555 0.005764 3.848113 12 1 0 2.421579 0.012491 4.933454 13 1 0 3.073393 -0.887782 3.547818 14 1 0 3.071021 0.897287 3.534352 15 1 0 -0.830129 0.080217 1.921139 16 6 0 -0.827123 -1.291810 -0.595599 17 8 0 -1.140510 -2.139240 0.180171 18 6 0 -1.177848 -1.284837 -2.065831 19 6 0 -2.171519 -2.376174 -2.452718 20 1 0 -1.779775 -3.365296 -2.222704 21 1 0 -3.114508 -2.257203 -1.921021 22 1 0 -2.370994 -2.322723 -3.522215 23 1 0 -1.549516 -0.288103 -2.325126 24 1 0 -0.241162 -1.399472 -2.622718 25 1 0 -0.600634 0.825665 -0.412331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466170 0.000000 3 C 2.504210 1.363010 0.000000 4 C 2.847357 2.397784 1.454284 0.000000 5 C 2.463938 2.813313 2.519092 1.434457 0.000000 6 C 1.470344 2.478979 2.871053 2.412413 1.347865 7 H 2.201016 3.462649 3.951894 3.396938 2.106277 8 H 3.459910 3.892544 3.476336 2.158964 1.081156 9 H 4.118311 3.600655 2.427203 1.277341 2.267497 10 O 3.489245 2.118839 1.127536 2.315764 3.579424 11 C 4.650313 3.450905 2.152887 2.512854 3.946598 12 H 5.548543 4.231795 3.056147 3.598965 5.032374 13 H 4.810941 3.769359 2.473104 2.430688 3.789132 14 H 4.802851 3.768924 2.471323 2.461145 3.793247 15 H 2.176228 1.083434 2.110526 3.389685 3.893476 16 C 1.633383 2.539398 3.651477 4.046266 3.589293 17 O 2.449183 2.745631 3.749632 4.356572 4.212795 18 C 2.658903 3.899884 5.000466 5.163113 4.352519 19 C 4.017369 5.053828 6.181871 6.451735 5.729927 20 H 4.381080 5.276696 6.268693 6.480354 5.823481 21 H 4.288399 5.136223 6.362868 6.859383 6.305638 22 H 4.799827 5.966862 7.089788 7.247999 6.377053 23 H 2.765800 4.077265 5.256994 5.468657 4.625814 24 H 2.917671 4.258925 5.153012 5.002830 3.967326 25 H 1.097893 2.110941 3.243060 3.671849 3.229429 6 7 8 9 10 6 C 0.000000 7 H 1.082149 0.000000 8 H 2.130433 2.461559 0.000000 9 H 3.510300 4.372337 2.450322 0.000000 10 O 3.996377 5.076382 4.459337 2.874802 0.000000 11 C 4.769822 5.821053 4.546994 2.322307 1.498843 12 H 5.805049 6.868402 5.633050 3.347704 2.119400 13 H 4.745870 5.756785 4.256226 1.977714 2.126363 14 H 4.720358 5.709533 4.258911 2.068119 2.128040 15 H 3.448948 4.345064 4.972848 4.515912 2.386840 16 C 2.539053 2.864629 4.460826 5.255778 4.498739 17 O 3.425911 3.911762 5.113449 5.486399 4.377760 18 C 3.117531 2.881915 5.014193 6.340181 5.927804 19 C 4.573867 4.340955 6.366809 7.600296 7.001522 20 H 4.833434 4.682948 6.411011 7.541575 7.048014 21 H 5.132508 5.040079 7.057290 8.055456 7.064125 22 H 5.181628 4.738895 6.904308 8.379317 7.964345 23 H 3.289132 2.948904 5.295653 6.684942 6.186099 24 H 2.823441 2.316707 4.425365 6.075297 6.175190 25 H 2.114673 2.510684 4.147148 4.924761 4.128167 11 12 13 14 15 11 C 0.000000 12 H 1.090819 0.000000 13 H 1.087785 1.776328 0.000000 14 H 1.088744 1.778237 1.785122 0.000000 15 H 3.874658 4.433084 4.338270 4.299888 0.000000 16 C 5.718766 6.544134 5.704837 6.086392 2.866433 17 O 5.615298 6.317605 5.537524 6.181264 2.837833 18 C 7.098778 7.976774 7.052925 7.360476 4.228500 19 C 8.214841 9.019857 8.107456 8.604928 5.192669 20 H 8.172993 8.959432 7.936639 8.651216 5.472187 21 H 8.382760 9.098549 8.370999 8.830213 5.044216 22 H 9.152529 9.996016 9.038018 9.475186 6.146421 23 H 7.405554 8.279308 7.498158 7.555660 4.322493 24 H 7.178354 8.135082 7.023077 7.359020 4.814872 25 H 5.350511 6.194549 5.667199 5.390964 2.460374 16 17 18 19 20 16 C 0.000000 17 O 1.190868 0.000000 18 C 1.511502 2.403315 0.000000 19 C 2.536166 2.837467 1.525805 0.000000 20 H 2.802564 2.772306 2.171460 1.088454 0.000000 21 H 2.814401 2.885409 2.171892 1.089074 1.760794 22 H 3.465747 3.905818 2.149851 1.089253 1.767831 23 H 2.126157 3.141736 1.094920 2.182478 3.087496 24 H 2.112854 3.035171 1.095739 2.170052 2.528202 25 H 2.137424 3.071348 2.742527 4.108848 4.715080 21 22 23 24 25 21 H 0.000000 22 H 1.766615 0.000000 23 H 2.547519 2.499506 0.000000 24 H 3.079642 2.489513 1.742266 0.000000 25 H 4.254383 4.766330 2.408245 3.156939 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.503309 0.260891 0.767456 2 6 0 0.637165 -0.658400 0.705198 3 6 0 1.860592 -0.337392 0.197283 4 6 0 2.000826 0.993026 -0.373037 5 6 0 0.925952 1.941910 -0.329075 6 6 0 -0.245349 1.613261 0.251257 7 1 0 -1.030701 2.353219 0.333297 8 1 0 1.110338 2.925640 -0.737945 9 1 0 3.051896 1.444725 -0.941210 10 8 0 2.643021 -1.148605 0.230094 11 6 0 3.917909 -0.631522 -0.364728 12 1 0 4.669852 -1.420826 -0.326424 13 1 0 3.747675 -0.348509 -1.401165 14 1 0 4.266612 0.226886 0.207029 15 1 0 0.509511 -1.617970 1.191777 16 6 0 -1.784660 -0.389070 -0.009481 17 8 0 -1.639519 -1.384505 -0.646827 18 6 0 -3.092797 0.346599 0.169985 19 6 0 -4.294209 -0.420273 -0.374624 20 1 0 -4.184199 -0.620879 -1.438761 21 1 0 -4.416851 -1.374680 0.135423 22 1 0 -5.198548 0.168096 -0.224742 23 1 0 -3.210657 0.582627 1.232647 24 1 0 -2.991488 1.314754 -0.333063 25 1 0 -0.884183 0.317605 1.795604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2591790 0.4987446 0.4371555 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 689.0031696789 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.46D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999758 0.019807 0.001664 -0.009478 Ang= 2.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10648368. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1762 319. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 890. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1787 1125. Error on total polarization charges = 0.01647 SCF Done: E(RB3LYP) = -539.157239553 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0031 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 0.015255983 -0.002587197 0.012849374 2 6 -0.026990934 0.015914810 -0.044509408 3 6 0.031361504 -0.009474563 -0.321980880 4 6 0.059999849 -0.004144627 -0.011474530 5 6 0.008245821 0.001565253 0.034065999 6 6 -0.015657911 -0.000395926 -0.015135472 7 1 -0.000449654 -0.000924764 -0.000467342 8 1 -0.001025239 -0.000126505 -0.001989660 9 1 -0.077460248 0.003942651 -0.032322538 10 8 0.038553772 0.004058216 0.347511217 11 6 -0.011384535 0.000131500 0.037859544 12 1 -0.007098324 0.000206562 -0.004560464 13 1 -0.004967858 -0.001045857 0.001478497 14 1 -0.004678662 0.001009427 0.000369121 15 1 0.001045857 -0.005628473 0.003019373 16 6 -0.002818681 -0.004978875 -0.004396229 17 8 -0.000209500 0.000768402 -0.001062264 18 6 0.000080962 0.001222276 -0.000241539 19 6 0.000518431 0.000846770 0.000911280 20 1 0.000498737 -0.000818185 -0.000125970 21 1 -0.000859408 0.000306495 0.000300933 22 1 -0.000104461 -0.000027283 -0.000778508 23 1 -0.000259669 -0.000117887 0.000405013 24 1 0.000105221 -0.000275333 0.000437671 25 1 -0.001701052 0.000573113 -0.000163217 ------------------------------------------------------------------- Cartesian Forces: Max 0.347511217 RMS 0.057118674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.380104968 RMS 0.037900395 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-01 DEPred=-3.46D-01 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0136D-01 Trust test= 5.37D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.541 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.80317. Iteration 1 RMS(Cart)= 0.19547482 RMS(Int)= 0.02678051 Iteration 2 RMS(Cart)= 0.13117867 RMS(Int)= 0.00910018 Iteration 3 RMS(Cart)= 0.02523284 RMS(Int)= 0.00035001 Iteration 4 RMS(Cart)= 0.00071825 RMS(Int)= 0.00017078 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00017078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77066 -0.00658 -0.00411 0.00000 -0.00401 2.76665 R2 2.77855 -0.01034 -0.02156 0.00000 -0.02188 2.75667 R3 3.08665 0.00550 0.00223 0.00000 0.00223 3.08888 R4 2.07472 0.00147 0.00068 0.00000 0.00068 2.07540 R5 2.57572 0.04199 0.03082 0.00000 0.03120 2.60692 R6 2.04739 0.00008 0.00018 0.00000 0.00018 2.04757 R7 2.74820 0.00187 0.07041 0.00000 0.07070 2.81890 R8 2.13073 0.38010 0.16294 0.00000 0.16294 2.29368 R9 2.71073 -0.01796 -0.00148 0.00000 -0.00157 2.70916 R10 2.41383 -0.08403 -0.06018 0.00000 -0.06018 2.35364 R11 2.54709 0.01006 -0.00810 0.00000 -0.00849 2.53860 R12 2.04309 0.00002 -0.00004 0.00000 -0.00004 2.04305 R13 2.04497 0.00040 0.00052 0.00000 0.00052 2.04548 R14 2.83240 -0.01098 -0.00394 0.00000 -0.00394 2.82846 R15 2.06135 -0.00383 0.00279 0.00000 0.00279 2.06414 R16 2.05562 -0.00204 -0.00755 0.00000 -0.00755 2.04807 R17 2.05743 -0.00160 -0.00428 0.00000 -0.00428 2.05315 R18 2.25041 -0.00118 0.00013 0.00000 0.00013 2.25054 R19 2.85633 -0.00088 -0.00032 0.00000 -0.00032 2.85601 R20 2.88335 -0.00033 -0.00012 0.00000 -0.00012 2.88324 R21 2.06910 -0.00012 -0.00008 0.00000 -0.00008 2.06902 R22 2.07065 -0.00010 -0.00008 0.00000 -0.00008 2.07057 R23 2.05688 0.00090 0.00047 0.00000 0.00047 2.05735 R24 2.05805 0.00092 0.00046 0.00000 0.00046 2.05852 R25 2.05839 0.00078 0.00042 0.00000 0.00042 2.05881 A1 2.01011 0.00259 0.00448 0.00000 0.00429 2.01439 A2 1.91826 0.00353 0.00103 0.00000 0.00106 1.91933 A3 1.91985 -0.00185 -0.00202 0.00000 -0.00194 1.91790 A4 1.91414 -0.00372 -0.00283 0.00000 -0.00271 1.91143 A5 1.91997 0.00013 -0.00134 0.00000 -0.00134 1.91863 A6 1.76589 -0.00118 0.00008 0.00000 0.00005 1.76593 A7 2.17287 0.00982 0.04417 0.00000 0.04466 2.21753 A8 2.03152 -0.00159 -0.02022 0.00000 -0.02047 2.01105 A9 2.07339 -0.00787 -0.02362 0.00000 -0.02386 2.04954 A10 2.03549 -0.02677 -0.07116 0.00000 -0.07039 1.96509 A11 2.02927 -0.00590 -0.14639 0.00000 -0.14676 1.88251 A12 2.21765 0.03274 0.21769 0.00000 0.21731 2.43496 A13 2.11867 0.01352 0.01561 0.00000 0.01582 2.13449 A14 2.18620 -0.00733 0.03974 0.00000 0.03963 2.22583 A15 1.97828 -0.00619 -0.05534 0.00000 -0.05545 1.92283 A16 2.09794 0.00835 0.01862 0.00000 0.01809 2.11603 A17 2.05161 -0.00190 -0.00793 0.00000 -0.00766 2.04395 A18 2.13281 -0.00642 -0.01063 0.00000 -0.01037 2.12244 A19 2.12690 -0.00750 -0.01173 0.00000 -0.01246 2.11444 A20 2.06574 0.00329 0.00503 0.00000 0.00539 2.07113 A21 2.09045 0.00421 0.00670 0.00000 0.00706 2.09751 A22 1.90762 0.13548 0.41521 0.00000 0.41521 2.32283 A23 1.89945 -0.01159 -0.02016 0.00000 -0.02028 1.87918 A24 1.91215 -0.00155 0.00274 0.00000 0.00257 1.91473 A25 1.91348 -0.00212 0.00513 0.00000 0.00499 1.91847 A26 1.90667 0.00378 -0.00714 0.00000 -0.00729 1.89938 A27 1.90846 0.00413 -0.00392 0.00000 -0.00402 1.90444 A28 1.92341 0.00714 0.02305 0.00000 0.02286 1.94628 A29 2.08470 0.00161 0.00085 0.00000 0.00085 2.08555 A30 2.01394 -0.00212 -0.00083 0.00000 -0.00083 2.01311 A31 2.18446 0.00050 -0.00002 0.00000 -0.00002 2.18444 A32 1.97627 0.00003 0.00022 0.00000 0.00022 1.97648 A33 1.88948 -0.00012 -0.00003 0.00000 -0.00003 1.88944 A34 1.87079 -0.00023 -0.00025 0.00000 -0.00025 1.87054 A35 1.94981 -0.00008 -0.00014 0.00000 -0.00014 1.94966 A36 1.93159 0.00015 0.00002 0.00000 0.00002 1.93161 A37 1.83906 0.00025 0.00017 0.00000 0.00017 1.83923 A38 1.94122 -0.00002 -0.00003 0.00000 -0.00003 1.94118 A39 1.94117 -0.00004 0.00002 0.00000 0.00002 1.94118 A40 1.91041 -0.00002 0.00004 0.00000 0.00004 1.91045 A41 1.88361 0.00022 0.00011 0.00000 0.00011 1.88372 A42 1.89441 -0.00012 -0.00009 0.00000 -0.00009 1.89432 A43 1.89171 -0.00002 -0.00005 0.00000 -0.00005 1.89166 D1 -0.01662 -0.00151 -0.00148 0.00000 -0.00163 -0.01825 D2 3.01182 0.00170 0.00005 0.00000 -0.00004 3.01178 D3 2.15556 -0.00164 -0.00104 0.00000 -0.00112 2.15445 D4 -1.09919 0.00157 0.00049 0.00000 0.00048 -1.09871 D5 -2.19796 -0.00216 -0.00146 0.00000 -0.00152 -2.19948 D6 0.83048 0.00105 0.00007 0.00000 0.00007 0.83055 D7 0.08519 0.00042 0.00090 0.00000 0.00083 0.08602 D8 -3.07107 0.00054 0.00057 0.00000 0.00058 -3.07049 D9 -2.08915 -0.00323 -0.00156 0.00000 -0.00163 -2.09078 D10 1.03778 -0.00311 -0.00189 0.00000 -0.00188 1.03590 D11 2.26646 0.00004 0.00052 0.00000 0.00041 2.26687 D12 -0.88980 0.00016 0.00019 0.00000 0.00016 -0.88963 D13 -0.15459 -0.00146 -0.00205 0.00000 -0.00198 -0.15656 D14 2.97322 -0.00189 -0.00221 0.00000 -0.00214 2.97108 D15 2.07209 0.00174 0.00240 0.00000 0.00234 2.07444 D16 -1.08329 0.00131 0.00224 0.00000 0.00218 -1.08111 D17 -2.18359 -0.00018 -0.00020 0.00000 -0.00022 -2.18381 D18 0.94421 -0.00060 -0.00037 0.00000 -0.00038 0.94383 D19 -0.05262 0.00168 0.00261 0.00000 0.00256 -0.05006 D20 3.12852 -0.00069 -0.00648 0.00000 -0.00649 3.12203 D21 -3.07854 -0.00201 0.00069 0.00000 0.00061 -3.07793 D22 0.10260 -0.00438 -0.00840 0.00000 -0.00844 0.09416 D23 0.06204 -0.00064 -0.00148 0.00000 -0.00147 0.06057 D24 -3.08833 -0.00119 -0.00161 0.00000 -0.00158 -3.08991 D25 -3.12400 0.00079 -0.00186 0.00000 -0.00174 -3.12574 D26 0.00882 0.00024 -0.00199 0.00000 -0.00185 0.00697 D27 3.14076 0.00074 -0.00150 0.00000 -0.00179 3.13896 D28 0.04347 -0.00022 -0.00302 0.00000 -0.00273 0.04075 D29 0.00255 -0.00094 -0.00176 0.00000 -0.00164 0.00092 D30 3.10148 -0.00055 -0.00049 0.00000 -0.00042 3.10106 D31 -3.13124 -0.00043 -0.00206 0.00000 -0.00193 -3.13317 D32 -0.03231 -0.00003 -0.00079 0.00000 -0.00072 -0.03303 D33 -0.07851 0.00007 0.00036 0.00000 0.00041 -0.07810 D34 3.07795 -0.00004 0.00071 0.00000 0.00067 3.07863 D35 3.10778 -0.00048 -0.00109 0.00000 -0.00098 3.10681 D36 -0.01894 -0.00059 -0.00074 0.00000 -0.00071 -0.01965 D37 3.13866 -0.00079 -0.00528 0.00000 -0.00533 3.13334 D38 -1.06082 -0.00406 -0.02457 0.00000 -0.02459 -1.08541 D39 1.05200 0.00244 0.00866 0.00000 0.00873 1.06072 D40 -2.97263 0.00033 0.00006 0.00000 0.00006 -2.97257 D41 -0.80064 0.00016 0.00000 0.00000 0.00000 -0.80064 D42 1.17537 0.00028 0.00007 0.00000 0.00007 1.17543 D43 0.15428 -0.00011 -0.00011 0.00000 -0.00011 0.15417 D44 2.32626 -0.00028 -0.00017 0.00000 -0.00017 2.32610 D45 -1.98092 -0.00016 -0.00010 0.00000 -0.00010 -1.98102 D46 -1.03671 -0.00015 -0.00003 0.00000 -0.00003 -1.03674 D47 1.06338 0.00009 0.00010 0.00000 0.00010 1.06348 D48 -3.12995 0.00002 0.00007 0.00000 0.00007 -3.12988 D49 3.10765 0.00004 -0.00004 0.00000 -0.00004 3.10762 D50 -1.07543 0.00028 0.00009 0.00000 0.00009 -1.07534 D51 1.01441 0.00021 0.00007 0.00000 0.00007 1.01448 D52 1.06426 -0.00032 -0.00018 0.00000 -0.00018 1.06407 D53 -3.11883 -0.00008 -0.00005 0.00000 -0.00005 -3.11889 D54 -1.02898 -0.00015 -0.00008 0.00000 -0.00008 -1.02906 Item Value Threshold Converged? Maximum Force 0.380105 0.000450 NO RMS Force 0.037900 0.000300 NO Maximum Displacement 1.481318 0.001800 NO RMS Displacement 0.339098 0.001200 NO Predicted change in Energy=-3.330540D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142387 -0.006216 -0.171335 2 6 0 0.375600 -0.037458 1.273683 3 6 0 1.594351 -0.016653 1.919662 4 6 0 2.745772 -0.024418 0.971328 5 6 0 2.567514 0.022553 -0.450396 6 6 0 1.341793 0.077290 -0.997438 7 1 0 1.228214 0.170992 -2.069799 8 1 0 3.461104 0.051816 -1.058260 9 1 0 3.958890 -0.061136 1.251063 10 8 0 1.382561 -0.032504 3.114697 11 6 0 2.280257 -0.026809 4.312356 12 1 0 1.646403 -0.039271 5.201839 13 1 0 2.897774 -0.917466 4.310441 14 1 0 2.883897 0.876528 4.318232 15 1 0 -0.515440 0.027620 1.886748 16 6 0 -0.741952 -1.304831 -0.622268 17 8 0 -0.951054 -2.173756 0.164862 18 6 0 -1.250280 -1.278773 -2.045312 19 6 0 -2.256379 -2.385766 -2.345685 20 1 0 -1.820734 -3.369720 -2.180378 21 1 0 -3.138714 -2.299054 -1.712769 22 1 0 -2.571817 -2.317014 -3.386226 23 1 0 -1.669286 -0.286504 -2.241756 24 1 0 -0.377237 -1.360832 -2.702285 25 1 0 -0.542454 0.815087 -0.421574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464049 0.000000 3 C 2.545697 1.379521 0.000000 4 C 2.843171 2.389415 1.491699 0.000000 5 C 2.441300 2.789361 2.562373 1.433625 0.000000 6 C 1.458765 2.470766 2.929519 2.420236 1.343370 7 H 2.194217 3.456772 4.010619 3.404353 2.106709 8 H 3.435679 3.868626 3.515319 2.153309 1.081137 9 H 4.073319 3.583440 2.457651 1.245494 2.199522 10 O 3.512368 2.098411 1.213761 2.540166 3.757264 11 C 4.967333 3.586275 2.489087 3.373304 4.771662 12 H 5.579798 4.128602 3.282668 4.371047 5.727131 13 H 5.339368 4.044463 2.868136 3.459814 4.863977 14 H 5.333978 4.049223 2.865980 3.468796 4.854810 15 H 2.160922 1.083530 2.110513 3.387655 3.868705 16 C 1.634564 2.539643 3.684986 4.042675 3.569881 17 O 2.450892 2.748320 3.769815 4.351616 4.193165 18 C 2.659081 3.898727 5.040425 5.161584 4.337367 19 C 4.017977 5.053879 6.215626 6.449810 5.715073 20 H 4.382153 5.278105 6.302079 6.478988 5.810084 21 H 4.289376 5.136547 6.387943 6.856057 6.288440 22 H 4.800231 5.966439 7.127487 7.247139 6.364385 23 H 2.765387 4.074542 5.295427 5.466748 4.610310 24 H 2.917311 4.257511 5.201574 5.003461 3.956806 25 H 1.098255 2.107974 3.277059 3.668429 3.209492 6 7 8 9 10 6 C 0.000000 7 H 1.082422 0.000000 8 H 2.120337 2.454223 0.000000 9 H 3.453131 4.305647 2.365063 0.000000 10 O 4.113802 5.190783 4.662727 3.179847 0.000000 11 C 5.393094 6.471307 5.499463 3.491490 1.496756 12 H 6.207850 7.286687 6.518456 4.577850 2.103763 13 H 5.619982 6.684282 5.484505 3.349487 2.123402 14 H 5.592245 6.636716 5.469916 3.382654 2.128108 15 H 3.430788 4.326101 4.948390 4.520134 2.261389 16 C 2.528439 2.855687 4.438047 5.210956 4.482999 17 O 3.416913 3.903941 5.090809 5.454406 4.328077 18 C 3.107376 2.871471 4.994184 6.283644 5.925431 19 C 4.564127 4.330763 6.347352 7.547852 6.971048 20 H 4.825226 4.673859 6.392486 7.491701 7.031070 21 H 5.121880 5.029777 7.036517 8.010528 6.991681 22 H 5.172557 4.728994 6.886720 8.321272 7.944690 23 H 3.278303 2.938431 5.275985 6.627740 6.170079 24 H 2.815984 2.307378 4.408090 6.010006 6.220822 25 H 2.103889 2.503351 4.125097 4.881351 4.114524 11 12 13 14 15 11 C 0.000000 12 H 1.092294 0.000000 13 H 1.083791 1.769675 0.000000 14 H 1.086478 1.775061 1.794065 0.000000 15 H 3.701683 3.958266 4.291563 4.264769 0.000000 16 C 5.926011 6.420756 6.142416 6.504894 2.849894 17 O 5.679125 6.055902 5.794615 6.423516 2.828552 18 C 7.379163 7.902425 7.598190 7.888690 4.208057 19 C 8.394954 8.814923 8.545479 9.026228 5.173857 20 H 8.375487 8.809657 8.390984 9.077231 5.457768 21 H 8.416084 8.707225 8.638694 9.095556 5.025087 22 H 9.383807 9.835464 9.545357 9.966052 6.126194 23 H 7.656547 8.152424 8.011706 8.069545 4.298207 24 H 7.618863 8.265398 7.752457 8.057818 4.796470 25 H 5.575534 6.094571 6.101547 5.848882 2.439095 16 17 18 19 20 16 C 0.000000 17 O 1.190936 0.000000 18 C 1.511334 2.403206 0.000000 19 C 2.536154 2.837546 1.525744 0.000000 20 H 2.802721 2.772513 2.171571 1.088705 0.000000 21 H 2.814630 2.885664 2.172036 1.089320 1.761266 22 H 3.465889 3.906100 2.149990 1.089474 1.768158 23 H 2.125954 3.141558 1.094877 2.182288 3.087544 24 H 2.112492 3.034903 1.095696 2.169983 2.528182 25 H 2.138722 3.073116 2.742589 4.109161 4.715931 21 22 23 24 25 21 H 0.000000 22 H 1.766962 0.000000 23 H 2.547431 2.499469 0.000000 24 H 3.079798 2.489627 1.742314 0.000000 25 H 4.255071 4.766292 2.407554 3.156511 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.522788 0.338753 0.735654 2 6 0 0.706601 -0.448843 0.627323 3 6 0 1.911306 -0.040216 0.093669 4 6 0 1.851540 1.341912 -0.464288 5 6 0 0.676250 2.157090 -0.367025 6 6 0 -0.435328 1.707457 0.238670 7 1 0 -1.293051 2.357571 0.354006 8 1 0 0.737787 3.159893 -0.766346 9 1 0 2.756881 1.962196 -1.053237 10 8 0 2.696621 -0.959525 0.200295 11 6 0 4.132375 -1.127996 -0.187655 12 1 0 4.441031 -2.132124 0.111619 13 1 0 4.233500 -1.036922 -1.262868 14 1 0 4.744817 -0.397376 0.333442 15 1 0 0.677510 -1.418906 1.109163 16 6 0 -1.750662 -0.437065 -0.014166 17 8 0 -1.519372 -1.402206 -0.672448 18 6 0 -3.124017 0.149803 0.217371 19 6 0 -4.252580 -0.735079 -0.303419 20 1 0 -4.155758 -0.908022 -1.373930 21 1 0 -4.255284 -1.704227 0.193938 22 1 0 -5.210001 -0.250084 -0.116124 23 1 0 -3.232603 0.357043 1.286958 24 1 0 -3.143729 1.129938 -0.272014 25 1 0 -0.875263 0.339976 1.775810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9643814 0.4935053 0.4191423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.0642203277 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.48D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999662 0.018340 -0.000065 -0.018445 Ang= 2.98 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= 11737452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1621 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 1811 1785. Error on total polarization charges = 0.01688 SCF Done: E(RB3LYP) = -539.193046024 A.U. after 14 cycles NFock= 14 Conv=0.89D-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 0.012990563 -0.002643967 0.011048753 2 6 -0.020065124 0.016209780 -0.037275272 3 6 0.025573420 -0.004776904 -0.155298703 4 6 0.047730046 -0.002795839 0.024242508 5 6 0.011902980 0.001305379 0.031063834 6 6 -0.015895835 -0.000379212 -0.015741931 7 1 0.000241129 -0.000889371 -0.000116012 8 1 -0.000355641 -0.000268707 -0.000522300 9 1 -0.071482270 0.002388717 -0.001750863 10 8 0.015217062 -0.000042741 0.177665275 11 6 -0.000770154 0.001060668 -0.015785727 12 1 -0.004491372 0.000293423 -0.009870161 13 1 0.002269852 -0.002225403 -0.003758336 14 1 0.000980010 0.000912734 -0.003541387 15 1 0.001716187 -0.005767529 0.002144110 16 6 -0.004043773 -0.004910107 -0.003291255 17 8 0.000138038 0.000971420 -0.000977072 18 6 0.000174050 0.001550171 -0.000362846 19 6 0.000536188 0.000660493 0.000919860 20 1 0.000416524 -0.000665734 -0.000244292 21 1 -0.000558949 0.000211861 0.000232769 22 1 -0.000129724 0.000002418 -0.000607213 23 1 -0.000231742 -0.000209394 0.000470002 24 1 0.000110843 -0.000260508 0.000443132 25 1 -0.001972307 0.000268351 0.000913126 ------------------------------------------------------------------- Cartesian Forces: Max 0.177665275 RMS 0.030344310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140169088 RMS 0.018049196 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00369 0.00424 0.00434 0.00613 Eigenvalues --- 0.01227 0.01637 0.01673 0.01770 0.02001 Eigenvalues --- 0.02119 0.02270 0.02792 0.03982 0.04720 Eigenvalues --- 0.05260 0.05541 0.05714 0.05928 0.06518 Eigenvalues --- 0.07049 0.09651 0.09873 0.10235 0.12952 Eigenvalues --- 0.15891 0.15975 0.15987 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.17447 0.18839 0.19669 0.21662 0.21893 Eigenvalues --- 0.21972 0.23467 0.24942 0.24997 0.25000 Eigenvalues --- 0.29811 0.31191 0.31874 0.33365 0.33939 Eigenvalues --- 0.34155 0.34248 0.34792 0.34813 0.34813 Eigenvalues --- 0.34913 0.34936 0.35008 0.35028 0.35588 Eigenvalues --- 0.35754 0.35854 0.37733 0.39355 0.45820 Eigenvalues --- 0.51311 0.54564 1.09569 1.48628 RFO step: Lambda=-7.21437005D-02 EMin= 2.29999845D-03 Quartic linear search produced a step of -0.29057. Iteration 1 RMS(Cart)= 0.19467291 RMS(Int)= 0.01496063 Iteration 2 RMS(Cart)= 0.02988819 RMS(Int)= 0.00029017 Iteration 3 RMS(Cart)= 0.00044385 RMS(Int)= 0.00023226 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00023226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76665 -0.00652 0.00116 -0.01281 -0.01161 2.75504 R2 2.75667 -0.00066 0.00636 -0.00539 0.00109 2.75775 R3 3.08888 0.00502 -0.00065 0.01752 0.01687 3.10575 R4 2.07540 0.00122 -0.00020 0.00311 0.00291 2.07831 R5 2.60692 0.02574 -0.00907 0.05133 0.04219 2.64911 R6 2.04757 -0.00055 -0.00005 -0.00087 -0.00092 2.04665 R7 2.81890 -0.04485 -0.02054 -0.06846 -0.08911 2.72979 R8 2.29368 0.14017 -0.04735 0.13030 0.08295 2.37663 R9 2.70916 -0.01718 0.00046 -0.03869 -0.03827 2.67089 R10 2.35364 -0.07009 0.01749 -0.27240 -0.25491 2.09873 R11 2.53860 0.01709 0.00247 0.02371 0.02624 2.56484 R12 2.04305 -0.00001 0.00001 0.00001 0.00002 2.04307 R13 2.04548 0.00001 -0.00015 0.00027 0.00012 2.04560 R14 2.82846 -0.02758 0.00115 -0.05791 -0.05677 2.77169 R15 2.06414 -0.00543 -0.00081 -0.01194 -0.01275 2.05138 R16 2.04807 0.00312 0.00219 0.00422 0.00641 2.05448 R17 2.05315 0.00129 0.00124 0.00128 0.00253 2.05567 R18 2.25054 -0.00138 -0.00004 -0.00111 -0.00115 2.24939 R19 2.85601 -0.00091 0.00009 -0.00232 -0.00223 2.85378 R20 2.88324 -0.00037 0.00003 -0.00096 -0.00093 2.88231 R21 2.06902 -0.00019 0.00002 -0.00041 -0.00039 2.06863 R22 2.07057 -0.00016 0.00002 -0.00034 -0.00032 2.07025 R23 2.05735 0.00074 -0.00014 0.00184 0.00171 2.05906 R24 2.05852 0.00061 -0.00014 0.00163 0.00150 2.06001 R25 2.05881 0.00061 -0.00012 0.00156 0.00143 2.06024 A1 2.01439 -0.00134 -0.00125 0.00600 0.00481 2.01921 A2 1.91933 0.00413 -0.00031 0.01639 0.01615 1.93548 A3 1.91790 -0.00097 0.00056 -0.00934 -0.00883 1.90908 A4 1.91143 -0.00180 0.00079 -0.00869 -0.00795 1.90348 A5 1.91863 0.00180 0.00039 0.00411 0.00438 1.92301 A6 1.76593 -0.00186 -0.00001 -0.01057 -0.01052 1.75541 A7 2.21753 -0.00614 -0.01298 -0.00818 -0.02133 2.19620 A8 2.01105 0.00606 0.00595 0.01779 0.02360 2.03465 A9 2.04954 0.00039 0.00693 -0.00652 0.00029 2.04982 A10 1.96509 0.00412 0.02045 -0.00843 0.01187 1.97696 A11 1.88251 0.06194 0.04265 0.15093 0.19370 2.07620 A12 2.43496 -0.06606 -0.06315 -0.14223 -0.20534 2.22962 A13 2.13449 0.00758 -0.00460 0.02297 0.01827 2.15276 A14 2.22583 -0.02067 -0.01152 -0.07619 -0.08767 2.13817 A15 1.92283 0.01309 0.01611 0.05318 0.06934 1.99217 A16 2.11603 0.00323 -0.00526 0.00974 0.00456 2.12059 A17 2.04395 -0.00098 0.00223 -0.00040 0.00179 2.04573 A18 2.12244 -0.00224 0.00301 -0.00913 -0.00615 2.11628 A19 2.11444 -0.00746 0.00362 -0.02168 -0.01786 2.09658 A20 2.07113 0.00397 -0.00157 0.01128 0.00961 2.08074 A21 2.09751 0.00349 -0.00205 0.01042 0.00826 2.10578 A22 2.32283 -0.04040 -0.12065 -0.01843 -0.13908 2.18375 A23 1.87918 -0.01261 0.00589 -0.04733 -0.04163 1.83754 A24 1.91473 -0.00164 -0.00075 -0.00787 -0.00876 1.90596 A25 1.91847 -0.00180 -0.00145 -0.01013 -0.01176 1.90672 A26 1.89938 0.00719 0.00212 0.03015 0.03210 1.93148 A27 1.90444 0.00674 0.00117 0.02730 0.02822 1.93266 A28 1.94628 0.00174 -0.00664 0.00657 -0.00020 1.94608 A29 2.08555 0.00126 -0.00025 0.00411 0.00386 2.08940 A30 2.01311 -0.00225 0.00024 -0.00679 -0.00656 2.00655 A31 2.18444 0.00099 0.00001 0.00264 0.00265 2.18709 A32 1.97648 -0.00004 -0.00006 -0.00044 -0.00050 1.97598 A33 1.88944 -0.00012 0.00001 -0.00091 -0.00090 1.88854 A34 1.87054 -0.00018 0.00007 -0.00112 -0.00105 1.86950 A35 1.94966 0.00000 0.00004 -0.00002 0.00002 1.94969 A36 1.93161 0.00008 -0.00001 0.00061 0.00060 1.93222 A37 1.83923 0.00026 -0.00005 0.00198 0.00193 1.84116 A38 1.94118 0.00002 0.00001 0.00012 0.00013 1.94132 A39 1.94118 -0.00002 -0.00001 0.00009 0.00008 1.94126 A40 1.91045 -0.00006 -0.00001 -0.00047 -0.00048 1.90998 A41 1.88372 0.00018 -0.00003 0.00128 0.00125 1.88496 A42 1.89432 -0.00012 0.00003 -0.00084 -0.00082 1.89350 A43 1.89166 -0.00001 0.00001 -0.00019 -0.00017 1.89148 D1 -0.01825 -0.00154 0.00047 -0.01477 -0.01448 -0.03273 D2 3.01178 0.00206 0.00001 0.01893 0.01871 3.03049 D3 2.15445 -0.00157 0.00032 -0.00833 -0.00796 2.14649 D4 -1.09871 0.00202 -0.00014 0.02537 0.02524 -1.07347 D5 -2.19948 -0.00212 0.00044 -0.01719 -0.01674 -2.21622 D6 0.83055 0.00147 -0.00002 0.01651 0.01645 0.84700 D7 0.08602 0.00012 -0.00024 0.00192 0.00187 0.08789 D8 -3.07049 0.00047 -0.00017 0.00317 0.00316 -3.06732 D9 -2.09078 -0.00293 0.00047 -0.01750 -0.01696 -2.10775 D10 1.03590 -0.00258 0.00055 -0.01625 -0.01567 1.02023 D11 2.26687 -0.00073 -0.00012 -0.00263 -0.00268 2.26420 D12 -0.88963 -0.00038 -0.00005 -0.00138 -0.00138 -0.89102 D13 -0.15656 -0.00027 0.00057 -0.00904 -0.00856 -0.16512 D14 2.97108 -0.00048 0.00062 -0.01237 -0.01184 2.95924 D15 2.07444 -0.00030 -0.00068 0.00429 0.00365 2.07809 D16 -1.08111 -0.00051 -0.00063 0.00096 0.00037 -1.08074 D17 -2.18381 0.00011 0.00006 0.00034 0.00045 -2.18336 D18 0.94383 -0.00010 0.00011 -0.00299 -0.00283 0.94101 D19 -0.05006 0.00085 -0.00075 0.01414 0.01373 -0.03632 D20 3.12203 0.00238 0.00188 0.01066 0.01116 3.13319 D21 -3.07793 -0.00312 -0.00018 -0.02156 -0.02101 -3.09894 D22 0.09416 -0.00159 0.00245 -0.02504 -0.02358 0.07058 D23 0.06057 0.00006 0.00043 -0.00342 -0.00311 0.05745 D24 -3.08991 -0.00104 0.00046 -0.00998 -0.00913 -3.09904 D25 -3.12574 0.00218 0.00051 0.01131 0.01071 -3.11504 D26 0.00697 0.00107 0.00054 0.00475 0.00469 0.01166 D27 3.13896 0.00057 0.00052 0.00763 0.00773 -3.13649 D28 0.04075 -0.00068 0.00079 -0.00440 -0.00320 0.03755 D29 0.00092 -0.00036 0.00048 -0.00616 -0.00597 -0.00505 D30 3.10106 -0.00044 0.00012 -0.00067 -0.00058 3.10048 D31 -3.13317 0.00073 0.00056 -0.00003 0.00030 -3.13288 D32 -0.03303 0.00064 0.00021 0.00546 0.00568 -0.02734 D33 -0.07810 -0.00007 -0.00012 0.00618 0.00627 -0.07183 D34 3.07863 -0.00043 -0.00020 0.00491 0.00496 3.08358 D35 3.10681 -0.00002 0.00028 0.00021 0.00047 3.10728 D36 -0.01965 -0.00038 0.00021 -0.00106 -0.00085 -0.02050 D37 3.13334 -0.00023 0.00155 0.00419 0.00580 3.13914 D38 -1.08541 0.00018 0.00714 0.00858 0.01577 -1.06964 D39 1.06072 0.00009 -0.00254 0.00488 0.00224 1.06297 D40 -2.97257 0.00007 -0.00002 0.00156 0.00154 -2.97103 D41 -0.80064 -0.00004 -0.00000 0.00055 0.00055 -0.80009 D42 1.17543 0.00011 -0.00002 0.00186 0.00184 1.17727 D43 0.15417 -0.00016 0.00003 -0.00198 -0.00195 0.15222 D44 2.32610 -0.00027 0.00005 -0.00299 -0.00294 2.32316 D45 -1.98102 -0.00011 0.00003 -0.00168 -0.00165 -1.98267 D46 -1.03674 -0.00015 0.00001 -0.00131 -0.00130 -1.03804 D47 1.06348 0.00008 -0.00003 0.00045 0.00043 1.06391 D48 -3.12988 0.00002 -0.00002 -0.00003 -0.00005 -3.12993 D49 3.10762 0.00003 0.00001 0.00024 0.00025 3.10786 D50 -1.07534 0.00027 -0.00003 0.00200 0.00197 -1.07337 D51 1.01448 0.00020 -0.00002 0.00151 0.00150 1.01597 D52 1.06407 -0.00035 0.00005 -0.00261 -0.00256 1.06152 D53 -3.11889 -0.00011 0.00002 -0.00085 -0.00084 -3.11972 D54 -1.02906 -0.00018 0.00002 -0.00133 -0.00131 -1.03038 Item Value Threshold Converged? Maximum Force 0.140169 0.000450 NO RMS Force 0.018049 0.000300 NO Maximum Displacement 0.942689 0.001800 NO RMS Displacement 0.207881 0.001200 NO Predicted change in Energy=-3.781260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061761 -0.021991 -0.138120 2 6 0 0.195454 -0.017954 1.313635 3 6 0 1.402391 -0.005843 2.026610 4 6 0 2.568658 -0.045359 1.175164 5 6 0 2.501095 -0.023805 -0.236427 6 6 0 1.312134 0.030673 -0.888766 7 1 0 1.277719 0.100531 -1.968448 8 1 0 3.437846 -0.017886 -0.776185 9 1 0 3.602222 -0.081699 1.579963 10 8 0 1.366908 0.005554 3.283716 11 6 0 2.542276 0.025155 4.160861 12 1 0 2.145252 0.033310 5.171165 13 1 0 3.132606 -0.871250 3.987825 14 1 0 3.119628 0.926433 3.966684 15 1 0 -0.722307 0.050855 1.884562 16 6 0 -0.812909 -1.318722 -0.642600 17 8 0 -1.091246 -2.179658 0.130830 18 6 0 -1.219334 -1.286770 -2.096685 19 6 0 -2.220118 -2.377148 -2.465338 20 1 0 -1.812952 -3.368780 -2.270077 21 1 0 -3.143786 -2.274077 -1.895637 22 1 0 -2.460807 -2.304962 -3.526218 23 1 0 -1.607411 -0.288183 -2.321465 24 1 0 -0.303424 -1.385055 -2.689669 25 1 0 -0.600486 0.800336 -0.445949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457903 0.000000 3 C 2.546292 1.401847 0.000000 4 C 2.830158 2.377398 1.444542 0.000000 5 C 2.441315 2.778256 2.515713 1.413372 0.000000 6 C 1.459341 2.469799 2.917002 2.417529 1.357256 7 H 2.200833 3.457947 3.998418 3.401486 2.124148 8 H 3.435854 3.857519 3.463941 2.136354 1.081146 9 H 3.935764 3.417757 2.245998 1.110602 2.124878 10 O 3.662394 2.292178 1.257659 2.427506 3.698466 11 C 4.963508 3.690004 2.419778 2.986646 4.397754 12 H 5.703726 4.322601 3.231346 4.019139 5.419588 13 H 5.212940 4.062790 2.754802 2.985162 4.354455 14 H 5.205715 4.059720 2.753530 3.006747 4.353352 15 H 2.170555 1.083041 2.130195 3.367930 3.859338 16 C 1.643490 2.556492 3.708893 4.044839 3.581119 17 O 2.461156 2.779855 3.812831 4.363573 4.205651 18 C 2.660235 3.904075 5.051314 5.157033 4.347095 19 C 4.021155 5.067684 6.238850 6.451580 5.726790 20 H 4.388712 5.301389 6.333190 6.489478 5.825426 21 H 4.293751 5.151703 6.418460 6.857772 6.299316 22 H 4.801512 5.975810 7.144518 7.245986 6.375490 23 H 2.761158 4.066608 5.295694 5.452058 4.614878 24 H 2.915769 4.259611 5.201472 4.998057 3.966954 25 H 1.099797 2.097440 3.282528 3.658782 3.216040 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 H 2.129246 2.470154 0.000000 9 H 3.369237 4.245909 2.362737 0.000000 10 O 4.172918 5.253780 4.557646 2.811942 0.000000 11 C 5.197308 6.258850 5.017801 2.792120 1.466716 12 H 6.116932 7.192440 6.086410 3.877205 2.041825 13 H 5.282871 6.313648 4.849453 2.577155 2.093380 14 H 5.257834 6.269013 4.846422 2.635462 2.094394 15 H 3.439579 4.341458 4.938742 4.337269 2.514857 16 C 2.529283 2.853573 4.447352 5.095429 4.682016 17 O 3.420727 3.901054 5.099864 5.341355 4.556136 18 C 3.098879 2.859427 5.004310 6.182018 6.107984 19 C 4.556312 4.315166 6.358610 7.452060 7.183012 20 H 4.819798 4.656108 6.405551 7.412950 7.234796 21 H 5.116726 5.019340 7.047089 7.899048 7.236628 22 H 5.162017 4.710586 6.898370 8.232637 8.146477 23 H 3.267726 2.932524 5.283519 6.511840 6.352237 24 H 2.803134 2.286293 4.419013 5.931489 6.356503 25 H 2.108693 2.517019 4.133603 4.748165 4.291005 11 12 13 14 15 11 C 0.000000 12 H 1.085545 0.000000 13 H 1.087185 1.787005 0.000000 14 H 1.087815 1.788253 1.797854 0.000000 15 H 3.979912 4.361761 4.487131 4.456717 0.000000 16 C 6.011365 6.661724 6.099849 6.461506 2.875847 17 O 5.857033 6.385697 5.867646 6.487915 2.861273 18 C 7.418068 8.116938 7.492216 7.777486 4.229255 19 C 8.506349 9.120468 8.518374 8.988740 5.201949 20 H 8.476070 9.089207 8.358082 9.037499 5.490395 21 H 8.619683 9.123467 8.716430 9.156442 5.055569 22 H 9.463163 10.115718 9.476425 9.885683 6.152137 23 H 7.703157 8.386020 7.912956 7.959963 4.311499 24 H 7.550924 8.354668 7.527232 7.833727 4.812576 25 H 5.630325 6.299157 6.032290 5.772909 2.451090 16 17 18 19 20 16 C 0.000000 17 O 1.190326 0.000000 18 C 1.510154 2.403222 0.000000 19 C 2.534340 2.837859 1.525254 0.000000 20 H 2.802054 2.774748 2.171915 1.089608 0.000000 21 H 2.813502 2.885897 2.172259 1.090113 1.763435 22 H 3.464605 3.907095 2.149775 1.090233 1.768987 23 H 2.124107 3.139722 1.094671 2.181716 3.087874 24 H 2.110561 3.034349 1.095529 2.169860 2.527825 25 H 2.138739 3.074717 2.732016 4.098481 4.709464 21 22 23 24 25 21 H 0.000000 22 H 1.768109 0.000000 23 H 2.546675 2.499422 0.000000 24 H 3.080342 2.490049 1.743297 0.000000 25 H 4.245231 4.753076 2.390885 3.146182 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.547939 0.296368 0.746282 2 6 0 0.635619 -0.553837 0.703585 3 6 0 1.883146 -0.197777 0.172479 4 6 0 1.901729 1.127597 -0.401752 5 6 0 0.794549 2.005372 -0.365946 6 6 0 -0.377189 1.645538 0.216886 7 1 0 -1.198612 2.347352 0.283947 8 1 0 0.930005 2.989669 -0.792194 9 1 0 2.800014 1.549557 -0.900220 10 8 0 2.822383 -1.033259 0.211345 11 6 0 4.178642 -0.802368 -0.297088 12 1 0 4.719005 -1.722815 -0.099116 13 1 0 4.131603 -0.607298 -1.365595 14 1 0 4.626355 0.030365 0.240918 15 1 0 0.556467 -1.519241 1.188051 16 6 0 -1.814127 -0.422897 -0.015614 17 8 0 -1.635638 -1.415473 -0.647920 18 6 0 -3.147600 0.257469 0.183170 19 6 0 -4.324230 -0.562379 -0.336244 20 1 0 -4.224941 -0.763342 -1.402546 21 1 0 -4.397869 -1.518914 0.181408 22 1 0 -5.250568 -0.011120 -0.173090 23 1 0 -3.256251 0.492911 1.246686 24 1 0 -3.094807 1.225560 -0.326923 25 1 0 -0.929967 0.338665 1.776727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1849645 0.4752417 0.4154088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.7132907173 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.51D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 -0.005211 0.000211 0.005792 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= 11070723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1895 130. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1342 991. Error on total polarization charges = 0.01721 SCF Done: E(RB3LYP) = -539.240224121 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012529858 -0.000347404 0.008570928 2 6 -0.000397186 0.011926411 0.011043384 3 6 0.007733565 -0.006334423 -0.097722424 4 6 0.009609253 -0.000826235 0.007841107 5 6 0.004814543 0.001549476 0.012084313 6 6 -0.005421905 -0.000354091 -0.006633748 7 1 0.000364217 -0.000718295 0.000456987 8 1 -0.000468557 -0.000162985 -0.001646644 9 1 -0.018095063 0.000827585 0.000801012 10 8 -0.000428841 0.002075061 0.080254038 11 6 -0.006043349 0.000031850 -0.012605217 12 1 -0.000878327 0.000025020 -0.001661464 13 1 0.001348327 -0.000838536 0.000242863 14 1 0.001138220 0.000519928 -0.000046158 15 1 -0.000716998 -0.004407315 0.001464202 16 6 -0.005330558 -0.007187270 -0.001356564 17 8 0.001621403 0.003522465 -0.001812857 18 6 0.000371086 0.001631325 -0.000563559 19 6 0.000004592 -0.000057559 0.000775355 20 1 0.000167179 -0.000123921 -0.000237337 21 1 -0.000150894 0.000161563 -0.000026593 22 1 0.000069475 0.000033639 -0.000095242 23 1 -0.000045513 0.000071415 0.000145282 24 1 0.000018968 -0.000293592 0.000269335 25 1 -0.001813492 -0.000724114 0.000459002 ------------------------------------------------------------------- Cartesian Forces: Max 0.097722424 RMS 0.015342952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066280711 RMS 0.007312870 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.72D-02 DEPred=-3.78D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 8.4853D-01 1.3755D+00 Trust test= 1.25D+00 RLast= 4.59D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00369 0.00424 0.00434 0.00613 Eigenvalues --- 0.01227 0.01636 0.01667 0.01759 0.01994 Eigenvalues --- 0.02116 0.02274 0.02869 0.03990 0.04651 Eigenvalues --- 0.05259 0.05538 0.05719 0.05928 0.06469 Eigenvalues --- 0.07090 0.09646 0.10041 0.10495 0.12946 Eigenvalues --- 0.15492 0.15949 0.15991 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16110 Eigenvalues --- 0.17570 0.18651 0.19874 0.21637 0.21897 Eigenvalues --- 0.22010 0.23672 0.24982 0.24998 0.28679 Eigenvalues --- 0.29811 0.31189 0.32019 0.33282 0.33928 Eigenvalues --- 0.34155 0.34247 0.34382 0.34802 0.34813 Eigenvalues --- 0.34875 0.34915 0.34938 0.35008 0.35587 Eigenvalues --- 0.35743 0.35849 0.35907 0.38446 0.40367 Eigenvalues --- 0.52311 0.58752 1.09508 1.30964 RFO step: Lambda=-8.86200420D-03 EMin= 2.30009843D-03 Quartic linear search produced a step of 0.33861. Iteration 1 RMS(Cart)= 0.07377171 RMS(Int)= 0.00228925 Iteration 2 RMS(Cart)= 0.00374222 RMS(Int)= 0.00034527 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00034522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75504 -0.00333 -0.00393 -0.01023 -0.01396 2.74108 R2 2.75775 0.00184 0.00037 0.00643 0.00669 2.76445 R3 3.10575 0.00441 0.00571 0.02083 0.02654 3.13229 R4 2.07831 0.00042 0.00099 0.00085 0.00184 2.08015 R5 2.64911 -0.01319 0.01429 -0.04198 -0.02740 2.62170 R6 2.04665 0.00110 -0.00031 0.00445 0.00413 2.05079 R7 2.72979 -0.01715 -0.03017 -0.02565 -0.05574 2.67405 R8 2.37663 0.06628 0.02809 0.04620 0.07429 2.45092 R9 2.67089 -0.00770 -0.01296 -0.01401 -0.02716 2.64373 R10 2.09873 -0.01657 -0.08631 -0.02308 -0.10939 1.98934 R11 2.56484 0.00574 0.00889 0.00796 0.01656 2.58140 R12 2.04307 0.00042 0.00001 0.00154 0.00154 2.04461 R13 2.04560 -0.00051 0.00004 -0.00185 -0.00181 2.04379 R14 2.77169 -0.01195 -0.01922 -0.02818 -0.04740 2.72429 R15 2.05138 -0.00123 -0.00432 -0.00087 -0.00519 2.04619 R16 2.05448 0.00139 0.00217 0.00261 0.00478 2.05926 R17 2.05567 0.00105 0.00086 0.00278 0.00364 2.05931 R18 2.24939 -0.00410 -0.00039 -0.00474 -0.00513 2.24426 R19 2.85378 -0.00037 -0.00075 -0.00091 -0.00166 2.85212 R20 2.88231 -0.00016 -0.00031 -0.00041 -0.00072 2.88159 R21 2.06863 0.00005 -0.00013 0.00033 0.00020 2.06883 R22 2.07025 -0.00011 -0.00011 -0.00033 -0.00043 2.06982 R23 2.05906 0.00013 0.00058 0.00003 0.00061 2.05967 R24 2.06001 0.00014 0.00051 0.00017 0.00068 2.06069 R25 2.06024 0.00007 0.00049 -0.00010 0.00039 2.06063 A1 2.01921 0.00184 0.00163 0.02105 0.02261 2.04182 A2 1.93548 0.00119 0.00547 0.00773 0.01337 1.94885 A3 1.90908 -0.00132 -0.00299 -0.01390 -0.01716 1.89192 A4 1.90348 -0.00138 -0.00269 -0.00127 -0.00463 1.89885 A5 1.92301 0.00054 0.00148 0.00464 0.00622 1.92923 A6 1.75541 -0.00131 -0.00356 -0.02447 -0.02796 1.72744 A7 2.19620 -0.00878 -0.00722 -0.04932 -0.05690 2.13931 A8 2.03465 0.00532 0.00799 0.02932 0.03597 2.07062 A9 2.04982 0.00361 0.00010 0.02466 0.02342 2.07324 A10 1.97696 0.01361 0.00402 0.05799 0.06248 2.03944 A11 2.07620 -0.00028 0.06559 -0.06748 -0.00226 2.07394 A12 2.22962 -0.01331 -0.06953 0.01008 -0.05983 2.16980 A13 2.15276 -0.00134 0.00619 -0.01356 -0.00734 2.14543 A14 2.13817 -0.00703 -0.02968 -0.02574 -0.05545 2.08272 A15 1.99217 0.00837 0.02348 0.03927 0.06273 2.05490 A16 2.12059 -0.00325 0.00154 -0.01509 -0.01396 2.10663 A17 2.04573 0.00333 0.00060 0.02048 0.02123 2.06696 A18 2.11628 -0.00008 -0.00208 -0.00490 -0.00684 2.10944 A19 2.09658 -0.00206 -0.00605 -0.00018 -0.00661 2.08997 A20 2.08074 0.00138 0.00325 0.00247 0.00592 2.08666 A21 2.10578 0.00068 0.00280 -0.00231 0.00067 2.10645 A22 2.18375 -0.02006 -0.04709 -0.04080 -0.08789 2.09586 A23 1.83754 -0.00256 -0.01410 -0.00162 -0.01577 1.82177 A24 1.90596 0.00143 -0.00297 0.01471 0.01167 1.91764 A25 1.90672 0.00103 -0.00398 0.01199 0.00792 1.91464 A26 1.93148 0.00030 0.01087 -0.01044 0.00039 1.93187 A27 1.93266 0.00043 0.00955 -0.00820 0.00128 1.93394 A28 1.94608 -0.00069 -0.00007 -0.00543 -0.00560 1.94047 A29 2.08940 -0.00068 0.00131 -0.00479 -0.00353 2.08587 A30 2.00655 -0.00137 -0.00222 -0.00512 -0.00739 1.99916 A31 2.18709 0.00205 0.00090 0.00963 0.01047 2.19755 A32 1.97598 -0.00044 -0.00017 -0.00306 -0.00323 1.97274 A33 1.88854 0.00009 -0.00031 0.00023 -0.00008 1.88846 A34 1.86950 0.00003 -0.00035 -0.00052 -0.00088 1.86862 A35 1.94969 0.00012 0.00001 0.00084 0.00084 1.95053 A36 1.93222 0.00015 0.00020 0.00084 0.00104 1.93325 A37 1.84116 0.00008 0.00065 0.00197 0.00262 1.84378 A38 1.94132 0.00004 0.00004 0.00057 0.00061 1.94193 A39 1.94126 -0.00004 0.00003 0.00008 0.00011 1.94137 A40 1.90998 -0.00015 -0.00016 -0.00169 -0.00185 1.90812 A41 1.88496 0.00015 0.00042 0.00202 0.00244 1.88740 A42 1.89350 -0.00005 -0.00028 -0.00083 -0.00111 1.89239 A43 1.89148 0.00004 -0.00006 -0.00015 -0.00021 1.89127 D1 -0.03273 -0.00107 -0.00490 -0.03035 -0.03505 -0.06779 D2 3.03049 0.00147 0.00634 0.04379 0.05013 3.08062 D3 2.14649 -0.00046 -0.00269 -0.00864 -0.01082 2.13567 D4 -1.07347 0.00207 0.00855 0.06549 0.07436 -0.99911 D5 -2.21622 -0.00211 -0.00567 -0.04116 -0.04635 -2.26257 D6 0.84700 0.00043 0.00557 0.03297 0.03883 0.88583 D7 0.08789 0.00010 0.00063 0.00398 0.00535 0.09324 D8 -3.06732 0.00030 0.00107 0.00254 0.00404 -3.06329 D9 -2.10775 -0.00177 -0.00574 -0.02168 -0.02697 -2.13471 D10 1.02023 -0.00157 -0.00531 -0.02311 -0.02828 0.99195 D11 2.26420 0.00020 -0.00091 0.00544 0.00514 2.26934 D12 -0.89102 0.00040 -0.00047 0.00400 0.00383 -0.88719 D13 -0.16512 -0.00139 -0.00290 -0.02354 -0.02660 -0.19173 D14 2.95924 -0.00161 -0.00401 -0.04021 -0.04430 2.91494 D15 2.07809 0.00085 0.00124 0.00872 0.00981 2.08790 D16 -1.08074 0.00063 0.00012 -0.00796 -0.00788 -1.08862 D17 -2.18336 0.00032 0.00015 0.00184 0.00216 -2.18120 D18 0.94101 0.00010 -0.00096 -0.01483 -0.01553 0.92547 D19 -0.03632 0.00084 0.00465 0.03277 0.03774 0.00141 D20 3.13319 0.00044 0.00378 0.01175 0.01417 -3.13582 D21 -3.09894 -0.00177 -0.00711 -0.04209 -0.04806 3.13618 D22 0.07058 -0.00217 -0.00799 -0.06311 -0.07162 -0.00105 D23 0.05745 -0.00013 -0.00105 -0.01166 -0.01329 0.04416 D24 -3.09904 -0.00032 -0.00309 -0.01371 -0.01696 -3.11600 D25 -3.11504 0.00063 0.00362 0.01021 0.01298 -3.10206 D26 0.01166 0.00044 0.00159 0.00816 0.00932 0.02097 D27 -3.13649 0.00037 0.00262 0.01008 0.01222 -3.12426 D28 0.03755 -0.00062 -0.00108 -0.01490 -0.01551 0.02204 D29 -0.00505 -0.00013 -0.00202 -0.01020 -0.01291 -0.01796 D30 3.10048 0.00015 -0.00020 0.00517 0.00500 3.10548 D31 -3.13288 0.00016 0.00010 -0.00784 -0.00839 -3.14127 D32 -0.02734 0.00044 0.00192 0.00753 0.00951 -0.01783 D33 -0.07183 0.00057 0.00212 0.01614 0.01860 -0.05323 D34 3.08358 0.00036 0.00168 0.01756 0.01989 3.10347 D35 3.10728 0.00022 0.00016 -0.00036 -0.00032 3.10696 D36 -0.02050 0.00001 -0.00029 0.00106 0.00097 -0.01953 D37 3.13914 -0.00022 0.00196 -0.02440 -0.02241 3.11673 D38 -1.06964 -0.00055 0.00534 -0.03012 -0.02483 -1.09448 D39 1.06297 0.00016 0.00076 -0.01995 -0.01918 1.04379 D40 -2.97103 0.00025 0.00052 0.02014 0.02070 -2.95032 D41 -0.80009 0.00016 0.00019 0.01927 0.01950 -0.78059 D42 1.17727 0.00031 0.00062 0.02140 0.02206 1.19933 D43 0.15222 -0.00002 -0.00066 0.00222 0.00152 0.15375 D44 2.32316 -0.00010 -0.00099 0.00135 0.00032 2.32348 D45 -1.98267 0.00005 -0.00056 0.00348 0.00288 -1.97979 D46 -1.03804 -0.00011 -0.00044 -0.00213 -0.00257 -1.04061 D47 1.06391 0.00009 0.00014 0.00088 0.00103 1.06494 D48 -3.12993 0.00002 -0.00002 -0.00035 -0.00037 -3.13030 D49 3.10786 0.00001 0.00008 -0.00078 -0.00070 3.10717 D50 -1.07337 0.00021 0.00067 0.00223 0.00290 -1.07048 D51 1.01597 0.00013 0.00051 0.00099 0.00150 1.01747 D52 1.06152 -0.00027 -0.00087 -0.00431 -0.00517 1.05634 D53 -3.11972 -0.00007 -0.00028 -0.00129 -0.00158 -3.12130 D54 -1.03038 -0.00014 -0.00044 -0.00253 -0.00298 -1.03335 Item Value Threshold Converged? Maximum Force 0.066281 0.000450 NO RMS Force 0.007313 0.000300 NO Maximum Displacement 0.352405 0.001800 NO RMS Displacement 0.073416 0.001200 NO Predicted change in Energy=-8.347876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063404 -0.043731 -0.105613 2 6 0 0.144036 -0.009233 1.342251 3 6 0 1.352771 -0.008219 2.023196 4 6 0 2.529093 -0.041010 1.237352 5 6 0 2.509917 -0.021530 -0.161382 6 6 0 1.326116 0.010111 -0.842281 7 1 0 1.311820 0.060603 -1.922536 8 1 0 3.454260 -0.014852 -0.689410 9 1 0 3.467310 -0.064927 1.714199 10 8 0 1.340059 0.017217 3.319854 11 6 0 2.580321 0.040577 4.054371 12 1 0 2.277025 0.084929 5.092878 13 1 0 3.145047 -0.870209 3.856806 14 1 0 3.153011 0.926233 3.780199 15 1 0 -0.778030 0.010299 1.914208 16 6 0 -0.810795 -1.347151 -0.638805 17 8 0 -1.106461 -2.205854 0.126460 18 6 0 -1.199263 -1.287762 -2.096020 19 6 0 -2.216069 -2.355004 -2.486312 20 1 0 -1.828579 -3.356732 -2.301001 21 1 0 -3.143874 -2.240628 -1.924863 22 1 0 -2.444172 -2.264776 -3.548802 23 1 0 -1.566729 -0.279180 -2.311128 24 1 0 -0.278379 -1.397092 -2.678857 25 1 0 -0.610667 0.761629 -0.435336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450518 0.000000 3 C 2.489087 1.387346 0.000000 4 C 2.807701 2.387574 1.415047 0.000000 5 C 2.447249 2.803294 2.472153 1.399001 0.000000 6 C 1.462881 2.483922 2.865659 2.403048 1.366019 7 H 2.206952 3.468059 3.946544 3.387767 2.131629 8 H 3.440866 3.883975 3.431403 2.137529 1.081963 9 H 3.859889 3.344487 2.137748 1.052713 2.106250 10 O 3.656144 2.311295 1.296970 2.398751 3.672747 11 C 4.862864 3.646033 2.373801 2.818665 4.216798 12 H 5.651635 4.315751 3.207159 3.865809 5.260496 13 H 5.087274 4.008782 2.705071 2.815761 4.155657 14 H 5.058264 3.984045 2.683491 2.791219 4.104617 15 H 2.188745 1.085229 2.133667 3.376067 3.888403 16 C 1.657535 2.574162 3.682391 4.047323 3.607261 17 O 2.469255 2.804824 3.804606 4.374687 4.234656 18 C 2.665269 3.906507 5.011791 5.154260 4.370833 19 C 4.025632 5.072538 6.211255 6.460403 5.760672 20 H 4.401739 5.326373 6.327101 6.519453 5.875721 21 H 4.292162 5.144270 6.386755 6.857148 6.324524 22 H 4.803803 5.975675 7.110273 7.251604 6.407009 23 H 2.752647 4.043114 5.232902 5.424408 4.615933 24 H 2.927454 4.274798 5.167099 5.005752 4.000555 25 H 1.100769 2.079332 3.239156 3.646945 3.228998 6 7 8 9 10 6 C 0.000000 7 H 1.081528 0.000000 8 H 2.133774 2.473124 0.000000 9 H 3.335555 4.229389 2.404166 0.000000 10 O 4.162164 5.242645 4.532667 2.666471 0.000000 11 C 5.054815 6.110066 4.823930 2.504852 1.441634 12 H 6.011317 7.081542 5.901753 3.585346 2.006515 13 H 5.115163 6.134160 4.636305 2.311514 2.081784 14 H 5.054121 6.054790 4.577531 2.312906 2.079669 15 H 3.467804 4.369280 4.969079 4.250714 2.542084 16 C 2.539676 2.852233 4.468588 5.048059 4.707298 17 O 3.430218 3.896575 5.125067 5.293757 4.596223 18 C 3.103849 2.855473 5.025349 6.147357 6.122321 19 C 4.565489 4.312657 6.392011 7.428967 7.210066 20 H 4.838967 4.656557 6.455524 7.416485 7.281333 21 H 5.120412 5.014866 7.072185 7.853929 7.260205 22 H 5.168698 4.707399 6.930352 8.214872 8.167394 23 H 3.257262 2.924467 5.283009 6.449086 6.343913 24 H 2.815606 2.285963 4.449841 5.924845 6.372138 25 H 2.116958 2.529655 4.146216 4.683331 4.296619 11 12 13 14 15 11 C 0.000000 12 H 1.082798 0.000000 13 H 1.089715 1.787072 0.000000 14 H 1.089739 1.788371 1.798091 0.000000 15 H 3.982428 4.409407 4.465369 4.446790 0.000000 16 C 5.954104 6.666158 6.007219 6.356699 2.891646 17 O 5.836720 6.431249 5.811605 6.426732 2.866224 18 C 7.340099 8.102414 7.381296 7.640289 4.236074 19 C 8.457228 9.142499 8.436903 8.880467 5.198768 20 H 8.448128 9.130743 8.296888 8.952152 5.496229 21 H 8.586125 9.167499 8.651952 9.067938 5.040075 22 H 9.400447 10.123707 9.382282 9.758342 6.147883 23 H 7.603936 8.350229 7.784187 7.799567 4.308052 24 H 7.454892 8.314225 7.396779 7.674091 4.829766 25 H 5.555158 6.273582 5.932180 5.653592 2.472420 16 17 18 19 20 16 C 0.000000 17 O 1.187611 0.000000 18 C 1.509275 2.406434 0.000000 19 C 2.530583 2.842544 1.524870 0.000000 20 H 2.799500 2.781824 2.172256 1.089930 0.000000 21 H 2.809894 2.891399 2.172271 1.090472 1.765550 22 H 3.460930 3.911584 2.148238 1.090439 1.768709 23 H 2.123362 3.140980 1.094779 2.182058 3.088688 24 H 2.108975 3.034736 1.095299 2.170095 2.527071 25 H 2.128005 3.060618 2.702650 4.061677 4.682405 21 22 23 24 25 21 H 0.000000 22 H 1.768430 0.000000 23 H 2.546343 2.498866 0.000000 24 H 3.080767 2.490048 1.744935 0.000000 25 H 4.201116 4.713230 2.348603 3.131114 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.527756 0.275950 0.729585 2 6 0 0.625754 -0.603488 0.727019 3 6 0 1.847531 -0.231308 0.185289 4 6 0 1.929829 1.065483 -0.374995 5 6 0 0.865204 1.972808 -0.351786 6 6 0 -0.332422 1.628611 0.207881 7 1 0 -1.143970 2.341814 0.257228 8 1 0 1.018802 2.957975 -0.771901 9 1 0 2.831793 1.379689 -0.817648 10 8 0 2.829385 -1.078143 0.216338 11 6 0 4.116676 -0.712015 -0.319517 12 1 0 4.738900 -1.580078 -0.141316 13 1 0 4.030360 -0.512904 -1.387405 14 1 0 4.502657 0.156836 0.213069 15 1 0 0.526097 -1.593335 1.160601 16 6 0 -1.823390 -0.412108 -0.041993 17 8 0 -1.667853 -1.405356 -0.674200 18 6 0 -3.136276 0.297573 0.182941 19 6 0 -4.337876 -0.499402 -0.313261 20 1 0 -4.264389 -0.701215 -1.381820 21 1 0 -4.421088 -1.453829 0.207577 22 1 0 -5.249201 0.071341 -0.132168 23 1 0 -3.218627 0.534721 1.248548 24 1 0 -3.071823 1.263021 -0.330321 25 1 0 -0.935407 0.311327 1.751476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2389897 0.4770343 0.4186993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.1342961904 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.57D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.004922 -0.000419 0.004109 Ang= -0.74 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= 10852812. Iteration 1 A*A^-1 deviation from unit magnitude is 1.79D-14 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1902 94. Iteration 1 A^-1*A deviation from unit magnitude is 1.79D-14 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1447 202. Error on total polarization charges = 0.01706 SCF Done: E(RB3LYP) = -539.248348739 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0040 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 0.006423217 0.002566494 0.001359622 2 6 0.002037454 0.002498169 0.006157925 3 6 -0.003522206 -0.001918446 -0.040931677 4 6 -0.016487286 0.000706014 -0.008966761 5 6 0.000939941 0.000227708 -0.001055082 6 6 -0.002859124 -0.000018977 0.001583999 7 1 -0.000181191 -0.000147283 0.000173880 8 1 -0.000441367 -0.000009708 -0.000653046 9 1 0.019490659 -0.000544235 0.009542436 10 8 -0.002970892 0.000764376 0.034592672 11 6 -0.003919055 0.000064047 -0.002533323 12 1 0.001908226 0.000126927 0.001847724 13 1 0.001231203 -0.000397048 0.001321895 14 1 0.001494609 0.000235576 0.001629216 15 1 0.000938935 -0.001340940 -0.000837055 16 6 -0.005564122 -0.004911317 -0.000436765 17 8 0.001974053 0.002681870 -0.001443815 18 6 0.000548620 0.000941083 -0.000400233 19 6 -0.000224727 -0.000401767 0.000300655 20 1 0.000012762 0.000075782 -0.000159526 21 1 0.000124571 0.000048435 -0.000100313 22 1 0.000039948 0.000023249 -0.000002900 23 1 -0.000079949 -0.000487872 0.000267902 24 1 0.000077327 -0.000287233 0.000014269 25 1 -0.000991607 -0.000494906 -0.001271699 ------------------------------------------------------------------- Cartesian Forces: Max 0.040931677 RMS 0.007254398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036893527 RMS 0.004069444 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.12D-03 DEPred=-8.35D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.4270D+00 8.9074D-01 Trust test= 9.73D-01 RLast= 2.97D-01 DXMaxT set to 8.91D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00370 0.00424 0.00439 0.00613 Eigenvalues --- 0.01223 0.01636 0.01659 0.01740 0.01990 Eigenvalues --- 0.02119 0.02268 0.02841 0.04013 0.04451 Eigenvalues --- 0.05258 0.05529 0.05734 0.05926 0.06315 Eigenvalues --- 0.07244 0.09619 0.09931 0.10543 0.12924 Eigenvalues --- 0.14913 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16145 Eigenvalues --- 0.17997 0.19574 0.20901 0.21898 0.21997 Eigenvalues --- 0.22883 0.24810 0.24941 0.25405 0.29806 Eigenvalues --- 0.29891 0.31188 0.32047 0.33596 0.33969 Eigenvalues --- 0.34155 0.34241 0.34599 0.34788 0.34813 Eigenvalues --- 0.34914 0.34935 0.35006 0.35164 0.35357 Eigenvalues --- 0.35744 0.35787 0.35855 0.39478 0.40291 Eigenvalues --- 0.51458 0.57245 1.08266 1.14958 RFO step: Lambda=-4.01017879D-03 EMin= 2.30164168D-03 Quartic linear search produced a step of 0.01123. Iteration 1 RMS(Cart)= 0.01844019 RMS(Int)= 0.00023304 Iteration 2 RMS(Cart)= 0.00037652 RMS(Int)= 0.00010285 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74108 0.00032 -0.00016 -0.00379 -0.00389 2.73719 R2 2.76445 -0.00262 0.00008 -0.00713 -0.00706 2.75739 R3 3.13229 0.00407 0.00030 0.02507 0.02537 3.15766 R4 2.08015 0.00062 0.00002 0.00240 0.00242 2.08257 R5 2.62170 -0.00520 -0.00031 -0.01179 -0.01204 2.60966 R6 2.05079 -0.00127 0.00005 -0.00283 -0.00279 2.04800 R7 2.67405 0.00269 -0.00063 -0.00811 -0.00873 2.66532 R8 2.45092 0.03689 0.00083 0.04764 0.04847 2.49939 R9 2.64373 0.00150 -0.00031 -0.00332 -0.00367 2.64006 R10 1.98934 0.02171 -0.00123 0.07254 0.07131 2.06065 R11 2.58140 0.00067 0.00019 0.00612 0.00625 2.58765 R12 2.04461 -0.00006 0.00002 0.00014 0.00016 2.04477 R13 2.04379 -0.00018 -0.00002 -0.00086 -0.00088 2.04291 R14 2.72429 0.00175 -0.00053 -0.01085 -0.01139 2.71291 R15 2.04619 0.00125 -0.00006 0.00186 0.00180 2.04799 R16 2.05926 0.00072 0.00005 0.00339 0.00344 2.06270 R17 2.05931 0.00057 0.00004 0.00251 0.00255 2.06186 R18 2.24426 -0.00336 -0.00006 -0.00420 -0.00426 2.24000 R19 2.85212 -0.00006 -0.00002 -0.00070 -0.00072 2.85139 R20 2.88159 0.00020 -0.00001 0.00044 0.00044 2.88202 R21 2.06883 -0.00048 0.00000 -0.00138 -0.00138 2.06745 R22 2.06982 0.00009 -0.00000 0.00013 0.00012 2.06994 R23 2.05967 -0.00010 0.00001 -0.00005 -0.00004 2.05963 R24 2.06069 -0.00014 0.00001 -0.00018 -0.00017 2.06052 R25 2.06063 -0.00001 0.00000 0.00016 0.00016 2.06079 A1 2.04182 0.00020 0.00025 0.00580 0.00609 2.04790 A2 1.94885 -0.00040 0.00015 0.00190 0.00207 1.95092 A3 1.89192 0.00057 -0.00019 0.00360 0.00331 1.89523 A4 1.89885 0.00041 -0.00005 0.00062 0.00046 1.89930 A5 1.92923 -0.00013 0.00007 0.00235 0.00240 1.93163 A6 1.72744 -0.00082 -0.00031 -0.01807 -0.01837 1.70907 A7 2.13931 -0.00003 -0.00064 -0.01403 -0.01497 2.12434 A8 2.07062 -0.00023 0.00040 0.00745 0.00730 2.07792 A9 2.07324 0.00026 0.00026 0.00626 0.00598 2.07922 A10 2.03944 0.00181 0.00070 0.01882 0.01963 2.05907 A11 2.07394 -0.00525 -0.00003 -0.01176 -0.01185 2.06209 A12 2.16980 0.00343 -0.00067 -0.00704 -0.00777 2.16203 A13 2.14543 -0.00212 -0.00008 -0.00805 -0.00815 2.13728 A14 2.08272 0.00138 -0.00062 -0.01049 -0.01112 2.07160 A15 2.05490 0.00075 0.00070 0.01864 0.01934 2.07424 A16 2.10663 -0.00077 -0.00016 -0.00322 -0.00347 2.10316 A17 2.06696 0.00118 0.00024 0.00923 0.00948 2.07644 A18 2.10944 -0.00041 -0.00008 -0.00581 -0.00587 2.10357 A19 2.08997 0.00092 -0.00007 0.00066 0.00055 2.09052 A20 2.08666 -0.00063 0.00007 -0.00069 -0.00061 2.08606 A21 2.10645 -0.00029 0.00001 -0.00001 0.00001 2.10646 A22 2.09586 0.00398 -0.00099 -0.00121 -0.00220 2.09366 A23 1.82177 0.00256 -0.00018 0.00627 0.00603 1.82781 A24 1.91764 0.00152 0.00013 0.01165 0.01168 1.92932 A25 1.91464 0.00243 0.00009 0.01693 0.01691 1.93155 A26 1.93187 -0.00227 0.00000 -0.01241 -0.01245 1.91942 A27 1.93394 -0.00247 0.00001 -0.01315 -0.01320 1.92075 A28 1.94047 -0.00144 -0.00006 -0.00780 -0.00800 1.93247 A29 2.08587 -0.00172 -0.00004 -0.00681 -0.00712 2.07875 A30 1.99916 0.00075 -0.00008 0.00143 0.00108 2.00024 A31 2.19755 0.00098 0.00012 0.00677 0.00662 2.20417 A32 1.97274 -0.00011 -0.00004 -0.00180 -0.00184 1.97091 A33 1.88846 0.00001 -0.00000 -0.00049 -0.00049 1.88797 A34 1.86862 0.00006 -0.00001 -0.00011 -0.00012 1.86850 A35 1.95053 -0.00003 0.00001 -0.00033 -0.00032 1.95021 A36 1.93325 -0.00008 0.00001 -0.00053 -0.00052 1.93274 A37 1.84378 0.00017 0.00003 0.00363 0.00366 1.84744 A38 1.94193 0.00007 0.00001 0.00077 0.00078 1.94271 A39 1.94137 -0.00006 0.00000 -0.00016 -0.00016 1.94122 A40 1.90812 -0.00008 -0.00002 -0.00126 -0.00128 1.90684 A41 1.88740 0.00007 0.00003 0.00160 0.00163 1.88903 A42 1.89239 -0.00003 -0.00001 -0.00079 -0.00080 1.89159 A43 1.89127 0.00003 -0.00000 -0.00019 -0.00019 1.89108 D1 -0.06779 -0.00023 -0.00039 -0.02020 -0.02048 -0.08827 D2 3.08062 0.00052 0.00056 0.03546 0.03608 3.11669 D3 2.13567 0.00016 -0.00012 -0.01255 -0.01257 2.12309 D4 -0.99911 0.00091 0.00084 0.04311 0.04398 -0.95513 D5 -2.26257 -0.00070 -0.00052 -0.03103 -0.03148 -2.29405 D6 0.88583 0.00005 0.00044 0.02462 0.02508 0.91091 D7 0.09324 -0.00011 0.00006 0.00161 0.00179 0.09503 D8 -3.06329 -0.00021 0.00005 -0.00156 -0.00147 -3.06475 D9 -2.13471 -0.00009 -0.00030 -0.00637 -0.00659 -2.14130 D10 0.99195 -0.00019 -0.00032 -0.00954 -0.00984 0.98211 D11 2.26934 0.00073 0.00006 0.01334 0.01351 2.28285 D12 -0.88719 0.00063 0.00004 0.01017 0.01026 -0.87693 D13 -0.19173 -0.00031 -0.00030 -0.03543 -0.03566 -0.22739 D14 2.91494 0.00007 -0.00050 0.00526 0.00464 2.91959 D15 2.08790 -0.00001 0.00011 -0.02569 -0.02549 2.06241 D16 -1.08862 0.00036 -0.00009 0.01500 0.01482 -1.07380 D17 -2.18120 -0.00040 0.00002 -0.03104 -0.03089 -2.21209 D18 0.92547 -0.00002 -0.00017 0.00966 0.00941 0.93489 D19 0.00141 0.00038 0.00042 0.02533 0.02577 0.02718 D20 -3.13582 0.00031 0.00016 0.02045 0.02053 -3.11529 D21 3.13618 -0.00038 -0.00054 -0.03040 -0.03082 3.10536 D22 -0.00105 -0.00045 -0.00080 -0.03529 -0.03606 -0.03711 D23 0.04416 -0.00029 -0.00015 -0.01320 -0.01343 0.03073 D24 -3.11600 -0.00009 -0.00019 -0.00703 -0.00735 -3.12334 D25 -3.10206 -0.00024 0.00015 -0.00802 -0.00787 -3.10993 D26 0.02097 -0.00004 0.00010 -0.00185 -0.00179 0.01918 D27 -3.12426 -0.00037 0.00014 -0.00453 -0.00439 -3.12866 D28 0.02204 -0.00044 -0.00017 -0.00987 -0.01004 0.01200 D29 -0.01796 -0.00006 -0.00015 -0.00460 -0.00485 -0.02281 D30 3.10548 0.00022 0.00006 0.00741 0.00750 3.11298 D31 -3.14127 -0.00026 -0.00009 -0.01039 -0.01064 3.13128 D32 -0.01783 0.00001 0.00011 0.00162 0.00172 -0.01611 D33 -0.05323 0.00030 0.00021 0.01071 0.01092 -0.04231 D34 3.10347 0.00041 0.00022 0.01392 0.01421 3.11768 D35 3.10696 0.00000 -0.00000 -0.00176 -0.00179 3.10517 D36 -0.01953 0.00011 0.00001 0.00145 0.00151 -0.01802 D37 3.11673 0.00001 -0.00025 -0.00365 -0.00389 3.11284 D38 -1.09448 -0.00049 -0.00028 -0.00901 -0.00935 -1.10383 D39 1.04379 0.00030 -0.00022 -0.00000 -0.00017 1.04363 D40 -2.95032 -0.00017 0.00023 -0.02163 -0.02148 -2.97180 D41 -0.78059 -0.00028 0.00022 -0.02365 -0.02352 -0.80411 D42 1.19933 -0.00005 0.00025 -0.01975 -0.01959 1.17974 D43 0.15375 0.00016 0.00002 0.02178 0.02188 0.17562 D44 2.32348 0.00006 0.00000 0.01975 0.01984 2.34331 D45 -1.97979 0.00029 0.00003 0.02365 0.02377 -1.95602 D46 -1.04061 -0.00007 -0.00003 -0.00277 -0.00280 -1.04341 D47 1.06494 0.00003 0.00001 -0.00032 -0.00030 1.06463 D48 -3.13030 -0.00002 -0.00000 -0.00146 -0.00147 -3.13176 D49 3.10717 0.00002 -0.00001 -0.00054 -0.00055 3.10661 D50 -1.07048 0.00012 0.00003 0.00191 0.00195 -1.06853 D51 1.01747 0.00007 0.00002 0.00077 0.00079 1.01826 D52 1.05634 -0.00012 -0.00006 -0.00452 -0.00458 1.05176 D53 -3.12130 -0.00003 -0.00002 -0.00207 -0.00208 -3.12338 D54 -1.03335 -0.00008 -0.00003 -0.00321 -0.00324 -1.03660 Item Value Threshold Converged? Maximum Force 0.036894 0.000450 NO RMS Force 0.004069 0.000300 NO Maximum Displacement 0.068475 0.001800 NO RMS Displacement 0.018506 0.001200 NO Predicted change in Energy=-2.064756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064113 -0.023077 -0.106936 2 6 0 0.140677 0.027002 1.338631 3 6 0 1.351390 0.007467 2.002616 4 6 0 2.529920 -0.029573 1.228668 5 6 0 2.510518 -0.010617 -0.168126 6 6 0 1.321328 0.018811 -0.846371 7 1 0 1.302997 0.055758 -1.926646 8 1 0 3.449731 -0.014063 -0.705428 9 1 0 3.491925 -0.062749 1.741039 10 8 0 1.338144 0.025582 3.325047 11 6 0 2.574634 0.022414 4.054468 12 1 0 2.279993 0.069834 5.096318 13 1 0 3.128611 -0.898855 3.865201 14 1 0 3.176571 0.894921 3.795863 15 1 0 -0.777187 0.021210 1.914838 16 6 0 -0.828808 -1.332820 -0.635493 17 8 0 -1.100974 -2.193064 0.133258 18 6 0 -1.205886 -1.287943 -2.095820 19 6 0 -2.210095 -2.368302 -2.483530 20 1 0 -1.814195 -3.365050 -2.289477 21 1 0 -3.142558 -2.257699 -1.929262 22 1 0 -2.431915 -2.287680 -3.548209 23 1 0 -1.582232 -0.285512 -2.320402 24 1 0 -0.279476 -1.395363 -2.670319 25 1 0 -0.616054 0.773072 -0.450498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448459 0.000000 3 C 2.471481 1.380972 0.000000 4 C 2.804297 2.392441 1.410426 0.000000 5 C 2.447202 2.808537 2.460899 1.397057 0.000000 6 C 1.459146 2.483594 2.849168 2.401838 1.369327 7 H 2.202815 3.466100 3.929857 3.386537 2.134223 8 H 3.438122 3.889692 3.425931 2.141733 1.082047 9 H 3.894416 3.376514 2.157601 1.090448 2.147274 10 O 3.661151 2.319435 1.322622 2.412090 3.684838 11 C 4.860253 3.646908 2.388859 2.826632 4.223210 12 H 5.656200 4.324202 3.230664 3.876991 5.270103 13 H 5.092740 4.021009 2.729315 2.839963 4.175971 14 H 5.075623 4.000990 2.708246 2.804164 4.120295 15 H 2.190278 1.083754 2.130430 3.377923 3.892140 16 C 1.670960 2.585766 3.675493 4.056428 3.621844 17 O 2.474665 2.814839 3.788262 4.366236 4.230459 18 C 2.677395 3.916346 5.001492 5.156740 4.377125 19 C 4.039840 5.086505 6.201126 6.458933 5.762288 20 H 4.411384 5.337669 6.310060 6.509538 5.869880 21 H 4.312441 5.165135 6.386408 6.863969 6.333107 22 H 4.816736 5.988088 7.098786 7.248270 6.406062 23 H 2.771057 4.056427 5.232634 5.437940 4.632328 24 H 2.927824 4.274498 5.144315 4.996017 3.995317 25 H 1.102051 2.080924 3.236472 3.655269 3.235639 6 7 8 9 10 6 C 0.000000 7 H 1.081062 0.000000 8 H 2.133318 2.470772 0.000000 9 H 3.378288 4.272864 2.447315 0.000000 10 O 4.171457 5.251898 4.550286 2.675006 0.000000 11 C 5.058558 6.114892 4.839808 2.490107 1.435608 12 H 6.019734 7.090610 5.919086 3.569910 2.006599 13 H 5.129064 6.147329 4.666543 2.311522 2.086174 14 H 5.075414 6.079604 4.600271 2.288861 2.087398 15 H 3.468147 4.368679 4.973316 4.273473 2.542309 16 C 2.548423 2.853036 4.477712 5.092123 4.714533 17 O 3.423392 3.883231 5.114720 5.312055 4.589031 18 C 3.107336 2.851077 5.023019 6.188054 6.130517 19 C 4.566131 4.304416 6.382611 7.461608 7.215279 20 H 4.833691 4.642247 6.437953 7.436743 7.277122 21 H 5.126541 5.011491 7.070357 7.893369 7.273089 22 H 5.167849 4.697950 6.916972 8.247323 8.173505 23 H 3.270480 2.931902 5.291736 6.503229 6.363684 24 H 2.808780 2.272228 4.435738 5.954779 6.370259 25 H 2.116382 2.525136 4.149118 4.730425 4.316523 11 12 13 14 15 11 C 0.000000 12 H 1.083749 0.000000 13 H 1.091536 1.781617 0.000000 14 H 1.091088 1.782078 1.795756 0.000000 15 H 3.976521 4.412542 4.461580 4.464731 0.000000 16 C 5.951119 6.669763 6.008805 6.375171 2.887950 17 O 5.813289 6.417446 5.787207 6.422439 2.860398 18 C 7.337262 8.106896 7.380584 7.660467 4.240642 19 C 8.447164 9.141089 8.424218 8.893569 5.206596 20 H 8.425104 9.116511 8.270037 8.949104 5.497127 21 H 8.584301 9.174979 8.645797 9.091064 5.056235 22 H 9.391633 10.123626 9.370536 9.773406 6.157433 23 H 7.616647 8.369635 7.799353 7.838898 4.321971 24 H 7.441693 8.307727 7.387462 7.681222 4.824734 25 H 5.571238 6.296729 5.953412 5.694772 2.487182 16 17 18 19 20 16 C 0.000000 17 O 1.185358 0.000000 18 C 1.508893 2.408120 0.000000 19 C 2.528916 2.847532 1.525100 0.000000 20 H 2.799394 2.784219 2.172997 1.089908 0.000000 21 H 2.807610 2.902796 2.172296 1.090382 1.766502 22 H 3.459137 3.915809 2.147570 1.090526 1.768251 23 H 2.122126 3.144966 1.094048 2.181476 3.088416 24 H 2.108600 3.028404 1.095364 2.169975 2.525880 25 H 2.124681 3.061679 2.702364 4.067237 4.684168 21 22 23 24 25 21 H 0.000000 22 H 1.768305 0.000000 23 H 2.545021 2.497629 0.000000 24 H 3.080589 2.489963 1.746821 0.000000 25 H 4.213732 4.718195 2.355980 3.121378 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.522362 0.284212 0.740527 2 6 0 0.631670 -0.591007 0.755871 3 6 0 1.835667 -0.214788 0.193792 4 6 0 1.926860 1.072814 -0.374596 5 6 0 0.863341 1.978503 -0.354007 6 6 0 -0.335994 1.629520 0.207121 7 1 0 -1.153936 2.335406 0.244429 8 1 0 1.003836 2.961704 -0.783427 9 1 0 2.866839 1.375609 -0.837015 10 8 0 2.834661 -1.081166 0.220753 11 6 0 4.108051 -0.724663 -0.338133 12 1 0 4.738849 -1.587497 -0.158901 13 1 0 4.018568 -0.544602 -1.410989 14 1 0 4.519017 0.150628 0.167284 15 1 0 0.530397 -1.588398 1.167546 16 6 0 -1.827272 -0.423784 -0.026324 17 8 0 -1.655790 -1.405608 -0.667953 18 6 0 -3.140154 0.291080 0.178777 19 6 0 -4.336254 -0.504988 -0.332644 20 1 0 -4.249850 -0.707880 -1.400010 21 1 0 -4.428600 -1.457823 0.189381 22 1 0 -5.248416 0.068502 -0.164369 23 1 0 -3.236596 0.529056 1.242266 24 1 0 -3.065730 1.254141 -0.337747 25 1 0 -0.946666 0.323952 1.756845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2205948 0.4770295 0.4188061 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.3569042429 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.64D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001412 0.000104 -0.000347 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10875648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1527 692. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1444 202. Error on total polarization charges = 0.01701 SCF Done: E(RB3LYP) = -539.250397662 A.U. after 12 cycles NFock= 12 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 0.001439134 0.004492252 -0.000599512 2 6 0.002245777 -0.002230621 0.002903352 3 6 -0.002282858 0.000160532 -0.013833663 4 6 0.006728388 0.000112888 0.003372514 5 6 0.000592291 -0.000520001 -0.003252124 6 6 -0.000919102 -0.000067731 0.003163845 7 1 0.000105271 0.000323846 -0.000057845 8 1 -0.000233750 0.000175278 -0.000043539 9 1 -0.004233230 0.000015219 -0.004578874 10 8 -0.003638904 0.000359676 0.013027383 11 6 -0.000228662 -0.000324419 -0.000105700 12 1 0.000947803 0.000053148 0.001373662 13 1 0.000234907 0.000146224 0.000496984 14 1 0.000235235 0.000105685 0.000564712 15 1 0.000265394 0.000555744 -0.000468324 16 6 0.000166309 -0.006356458 -0.000867932 17 8 -0.000161994 0.002527989 -0.000564856 18 6 -0.000698953 0.001444780 0.000262583 19 6 -0.000308705 -0.000362448 0.000113031 20 1 0.000018440 0.000131144 -0.000027295 21 1 0.000084147 -0.000018540 -0.000077245 22 1 0.000022665 0.000048873 0.000060868 23 1 -0.000069452 -0.000022497 -0.000135206 24 1 0.000019545 -0.000084629 0.000379075 25 1 -0.000329696 -0.000665931 -0.001105892 ------------------------------------------------------------------- Cartesian Forces: Max 0.013833663 RMS 0.002818077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015400531 RMS 0.001801432 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.05D-03 DEPred=-2.06D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4980D+00 5.0124D-01 Trust test= 9.92D-01 RLast= 1.67D-01 DXMaxT set to 8.91D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00370 0.00424 0.00465 0.00613 Eigenvalues --- 0.01224 0.01635 0.01670 0.01778 0.02051 Eigenvalues --- 0.02125 0.02265 0.02828 0.04033 0.04392 Eigenvalues --- 0.05256 0.05521 0.05745 0.05920 0.06125 Eigenvalues --- 0.07319 0.09598 0.09750 0.10460 0.12894 Eigenvalues --- 0.13989 0.15963 0.15988 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16570 Eigenvalues --- 0.18189 0.18964 0.20093 0.21904 0.22007 Eigenvalues --- 0.22999 0.24889 0.24985 0.26978 0.29810 Eigenvalues --- 0.31162 0.31362 0.32668 0.33928 0.34151 Eigenvalues --- 0.34240 0.34606 0.34761 0.34812 0.34899 Eigenvalues --- 0.34914 0.34935 0.35008 0.35313 0.35742 Eigenvalues --- 0.35768 0.35852 0.37334 0.39769 0.40319 Eigenvalues --- 0.49239 0.55239 0.93272 1.10636 RFO step: Lambda=-1.44084778D-03 EMin= 2.29468131D-03 Quartic linear search produced a step of 0.05525. Iteration 1 RMS(Cart)= 0.06884705 RMS(Int)= 0.00181928 Iteration 2 RMS(Cart)= 0.00411642 RMS(Int)= 0.00060785 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00060785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73719 0.00087 -0.00022 -0.00037 -0.00059 2.73660 R2 2.75739 -0.00179 -0.00039 -0.00750 -0.00789 2.74950 R3 3.15766 0.00285 0.00140 0.02555 0.02695 3.18461 R4 2.08257 0.00007 0.00013 0.00121 0.00134 2.08391 R5 2.60966 -0.00217 -0.00067 -0.01196 -0.01262 2.59704 R6 2.04800 -0.00048 -0.00015 -0.00213 -0.00229 2.04571 R7 2.66532 0.00434 -0.00048 0.00334 0.00286 2.66818 R8 2.49939 0.01540 0.00268 0.03455 0.03723 2.53662 R9 2.64006 0.00189 -0.00020 0.00212 0.00192 2.64198 R10 2.06065 -0.00588 0.00394 -0.01156 -0.00762 2.05303 R11 2.58765 -0.00093 0.00035 0.00175 0.00209 2.58974 R12 2.04477 -0.00017 0.00001 -0.00033 -0.00032 2.04445 R13 2.04291 0.00007 -0.00005 -0.00031 -0.00036 2.04255 R14 2.71291 0.00218 -0.00063 -0.00241 -0.00304 2.70987 R15 2.04799 0.00107 0.00010 0.00366 0.00376 2.05175 R16 2.06270 -0.00010 0.00019 0.00155 0.00174 2.06444 R17 2.06186 0.00008 0.00014 0.00163 0.00177 2.06363 R18 2.24000 -0.00217 -0.00024 -0.00417 -0.00441 2.23560 R19 2.85139 -0.00029 -0.00004 -0.00139 -0.00143 2.84996 R20 2.88202 0.00024 0.00002 0.00096 0.00099 2.88301 R21 2.06745 0.00003 -0.00008 -0.00038 -0.00046 2.06699 R22 2.06994 -0.00017 0.00001 -0.00054 -0.00054 2.06940 R23 2.05963 -0.00013 -0.00000 -0.00040 -0.00040 2.05923 R24 2.06052 -0.00010 -0.00001 -0.00036 -0.00037 2.06016 R25 2.06079 -0.00006 0.00001 -0.00012 -0.00011 2.06068 A1 2.04790 -0.00028 0.00034 0.00089 0.00120 2.04910 A2 1.95092 -0.00067 0.00011 -0.00441 -0.00429 1.94663 A3 1.89523 0.00078 0.00018 0.01129 0.01141 1.90664 A4 1.89930 0.00074 0.00003 0.00172 0.00175 1.90105 A5 1.93163 -0.00015 0.00013 0.00249 0.00257 1.93419 A6 1.70907 -0.00046 -0.00101 -0.01450 -0.01549 1.69358 A7 2.12434 0.00116 -0.00083 -0.00638 -0.00723 2.11711 A8 2.07792 -0.00083 0.00040 0.00183 0.00219 2.08011 A9 2.07922 -0.00030 0.00033 0.00433 0.00462 2.08385 A10 2.05907 -0.00087 0.00108 0.01174 0.01284 2.07191 A11 2.06209 -0.00382 -0.00065 -0.02005 -0.02072 2.04137 A12 2.16203 0.00469 -0.00043 0.00831 0.00787 2.16990 A13 2.13728 -0.00079 -0.00045 -0.00737 -0.00782 2.12947 A14 2.07160 0.00250 -0.00061 0.00622 0.00559 2.07719 A15 2.07424 -0.00171 0.00107 0.00122 0.00227 2.07651 A16 2.10316 -0.00051 -0.00019 -0.00474 -0.00493 2.09823 A17 2.07644 0.00040 0.00052 0.00700 0.00752 2.08396 A18 2.10357 0.00011 -0.00032 -0.00228 -0.00261 2.10096 A19 2.09052 0.00131 0.00003 0.00593 0.00596 2.09648 A20 2.08606 -0.00052 -0.00003 -0.00182 -0.00186 2.08420 A21 2.10646 -0.00079 0.00000 -0.00410 -0.00410 2.10236 A22 2.09366 0.00266 -0.00012 -0.00707 -0.00719 2.08647 A23 1.82781 0.00164 0.00033 0.01221 0.01247 1.84028 A24 1.92932 0.00045 0.00065 0.00853 0.00911 1.93842 A25 1.93155 0.00036 0.00093 0.00955 0.01041 1.94196 A26 1.91942 -0.00094 -0.00069 -0.01046 -0.01121 1.90820 A27 1.92075 -0.00105 -0.00073 -0.01185 -0.01265 1.90810 A28 1.93247 -0.00038 -0.00044 -0.00722 -0.00774 1.92473 A29 2.07875 -0.00075 -0.00039 -0.00607 -0.01016 2.06859 A30 2.00024 -0.00022 0.00006 -0.00096 -0.00468 1.99557 A31 2.20417 0.00097 0.00037 0.00784 0.00429 2.20847 A32 1.97091 -0.00014 -0.00010 -0.00195 -0.00206 1.96885 A33 1.88797 0.00025 -0.00003 0.00241 0.00238 1.89036 A34 1.86850 -0.00025 -0.00001 -0.00364 -0.00364 1.86486 A35 1.95021 -0.00011 -0.00002 -0.00013 -0.00015 1.95006 A36 1.93274 0.00022 -0.00003 0.00082 0.00078 1.93352 A37 1.84744 0.00003 0.00020 0.00267 0.00287 1.85031 A38 1.94271 -0.00005 0.00004 0.00010 0.00014 1.94285 A39 1.94122 0.00003 -0.00001 0.00014 0.00013 1.94135 A40 1.90684 -0.00007 -0.00007 -0.00118 -0.00125 1.90559 A41 1.88903 0.00003 0.00009 0.00118 0.00127 1.89030 A42 1.89159 0.00006 -0.00004 -0.00001 -0.00005 1.89154 A43 1.89108 0.00000 -0.00001 -0.00022 -0.00023 1.89084 D1 -0.08827 0.00028 -0.00113 0.00085 -0.00025 -0.08852 D2 3.11669 -0.00018 0.00199 0.00475 0.00677 3.12346 D3 2.12309 0.00047 -0.00069 -0.00006 -0.00073 2.12236 D4 -0.95513 0.00001 0.00243 0.00384 0.00629 -0.94884 D5 -2.29405 0.00002 -0.00174 -0.01333 -0.01511 -2.30915 D6 0.91091 -0.00044 0.00139 -0.00943 -0.00809 0.90283 D7 0.09503 -0.00017 0.00010 0.00067 0.00077 0.09579 D8 -3.06475 -0.00020 -0.00008 0.00100 0.00091 -3.06384 D9 -2.14130 0.00031 -0.00036 0.00453 0.00417 -2.13713 D10 0.98211 0.00029 -0.00054 0.00486 0.00431 0.98642 D11 2.28285 0.00055 0.00075 0.01943 0.02018 2.30302 D12 -0.87693 0.00053 0.00057 0.01976 0.02032 -0.85661 D13 -0.22739 0.00059 -0.00197 0.04365 0.04123 -0.18616 D14 2.91959 -0.00032 0.00026 -0.11034 -0.10959 2.80999 D15 2.06241 0.00029 -0.00141 0.04273 0.04085 2.10326 D16 -1.07380 -0.00061 0.00082 -0.11126 -0.10997 -1.18377 D17 -2.21209 0.00016 -0.00171 0.03961 0.03742 -2.17467 D18 0.93489 -0.00075 0.00052 -0.11438 -0.11341 0.82148 D19 0.02718 -0.00018 0.00142 0.00006 0.00149 0.02867 D20 -3.11529 -0.00021 0.00113 -0.00156 -0.00042 -3.11571 D21 3.10536 0.00025 -0.00170 -0.00393 -0.00563 3.09973 D22 -0.03711 0.00023 -0.00199 -0.00555 -0.00754 -0.04465 D23 0.03073 -0.00003 -0.00074 -0.00230 -0.00306 0.02767 D24 -3.12334 0.00007 -0.00041 0.00369 0.00327 -3.12007 D25 -3.10993 0.00001 -0.00043 -0.00056 -0.00099 -3.11091 D26 0.01918 0.00011 -0.00010 0.00544 0.00534 0.02453 D27 -3.12866 0.00007 -0.00024 -0.00128 -0.00153 -3.13019 D28 0.01200 0.00003 -0.00055 -0.00300 -0.00355 0.00845 D29 -0.02281 0.00010 -0.00027 0.00346 0.00318 -0.01964 D30 3.11298 0.00003 0.00041 -0.00006 0.00033 3.11331 D31 3.13128 -0.00003 -0.00059 -0.00258 -0.00317 3.12810 D32 -0.01611 -0.00010 0.00009 -0.00610 -0.00602 -0.02213 D33 -0.04231 -0.00001 0.00060 -0.00235 -0.00176 -0.04407 D34 3.11768 0.00001 0.00079 -0.00272 -0.00194 3.11575 D35 3.10517 0.00006 -0.00010 0.00119 0.00108 3.10625 D36 -0.01802 0.00008 0.00008 0.00083 0.00090 -0.01712 D37 3.11284 0.00000 -0.00022 0.01540 0.01519 3.12802 D38 -1.10383 0.00004 -0.00052 0.01427 0.01375 -1.09008 D39 1.04363 0.00012 -0.00001 0.01760 0.01759 1.06122 D40 -2.97180 0.00058 -0.00119 0.09152 0.09059 -2.88121 D41 -0.80411 0.00052 -0.00130 0.09179 0.09075 -0.71337 D42 1.17974 0.00055 -0.00108 0.09423 0.09341 1.27314 D43 0.17562 -0.00040 0.00121 -0.07535 -0.07440 0.10123 D44 2.34331 -0.00046 0.00110 -0.07508 -0.07425 2.26907 D45 -1.95602 -0.00042 0.00131 -0.07264 -0.07159 -2.02761 D46 -1.04341 0.00012 -0.00015 0.00092 0.00077 -1.04264 D47 1.06463 0.00015 -0.00002 0.00259 0.00257 1.06720 D48 -3.13176 0.00012 -0.00008 0.00164 0.00156 -3.13021 D49 3.10661 -0.00002 -0.00003 -0.00070 -0.00073 3.10588 D50 -1.06853 0.00001 0.00011 0.00096 0.00107 -1.06746 D51 1.01826 -0.00001 0.00004 0.00001 0.00006 1.01831 D52 1.05176 -0.00013 -0.00025 -0.00449 -0.00474 1.04702 D53 -3.12338 -0.00011 -0.00012 -0.00283 -0.00294 -3.12633 D54 -1.03660 -0.00013 -0.00018 -0.00378 -0.00396 -1.04055 Item Value Threshold Converged? Maximum Force 0.015401 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.272897 0.001800 NO RMS Displacement 0.068699 0.001200 NO Predicted change in Energy=-7.946422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117480 -0.059483 -0.138885 2 6 0 0.167404 -0.010891 1.307586 3 6 0 1.365515 -0.000657 1.980722 4 6 0 2.563456 -0.003132 1.233392 5 6 0 2.564850 0.017168 -0.164533 6 6 0 1.381389 0.017127 -0.855547 7 1 0 1.377637 0.056852 -1.935684 8 1 0 3.507768 0.041029 -0.694437 9 1 0 3.513346 -0.015521 1.760515 10 8 0 1.310023 0.014481 3.321810 11 6 0 2.527133 0.039951 4.079670 12 1 0 2.219105 0.062314 5.120558 13 1 0 3.121823 -0.858212 3.897719 14 1 0 3.113688 0.933776 3.857072 15 1 0 -0.757294 -0.048592 1.869201 16 6 0 -0.738824 -1.404927 -0.683404 17 8 0 -1.030118 -2.243532 0.098543 18 6 0 -1.220580 -1.299975 -2.108663 19 6 0 -2.279762 -2.342556 -2.453173 20 1 0 -1.897604 -3.354361 -2.320334 21 1 0 -3.165810 -2.226442 -1.828716 22 1 0 -2.576326 -2.221152 -3.495491 23 1 0 -1.585377 -0.282138 -2.274003 24 1 0 -0.340493 -1.413456 -2.750355 25 1 0 -0.587257 0.706034 -0.504135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448148 0.000000 3 C 2.460444 1.374295 0.000000 4 C 2.805195 2.397213 1.411939 0.000000 5 C 2.448704 2.813480 2.457813 1.398073 0.000000 6 C 1.454970 2.480663 2.836370 2.400283 1.370431 7 H 2.197729 3.462377 3.916847 3.384200 2.132610 8 H 3.436974 3.894717 3.427457 2.147138 1.081878 9 H 3.891215 3.376462 2.159142 1.086418 2.146281 10 O 3.661153 2.315884 1.342320 2.435753 3.705291 11 C 4.859272 3.640791 2.399289 2.846835 4.244431 12 H 5.665104 4.330542 3.254405 3.902937 5.296580 13 H 5.094921 4.019370 2.737681 2.853344 4.192660 14 H 5.092298 4.009099 2.729463 2.839763 4.161094 15 H 2.190378 1.082543 2.126277 3.381375 3.895772 16 C 1.685223 2.593959 3.673932 4.067454 3.633985 17 O 2.478593 2.807227 3.783139 4.384181 4.254853 18 C 2.685005 3.906276 5.009909 5.212491 4.454660 19 C 4.039197 5.056538 6.199351 6.520768 5.854608 20 H 4.435708 5.348350 6.355655 6.615191 5.994012 21 H 4.281499 5.084818 6.324464 6.866156 6.375246 22 H 4.816244 5.956748 7.103352 7.327981 6.522044 23 H 2.740078 3.996698 5.185526 5.439897 4.665173 24 H 2.977038 4.323428 5.223940 5.127589 4.144175 25 H 1.102760 2.089456 3.238402 3.667275 3.244325 6 7 8 9 10 6 C 0.000000 7 H 1.080873 0.000000 8 H 2.132607 2.465441 0.000000 9 H 3.374920 4.269470 2.455610 0.000000 10 O 4.177967 5.258099 4.578321 2.700588 0.000000 11 C 5.066519 6.124223 4.873781 2.520748 1.434001 12 H 6.034703 7.106240 5.956112 3.601528 2.015989 13 H 5.137010 6.156957 4.695262 2.330463 2.091861 14 H 5.103909 6.110556 4.654947 2.335904 2.093996 15 H 3.464468 4.364195 4.977050 4.272151 2.527420 16 C 2.558745 2.860841 4.486028 5.097463 4.717438 17 O 3.440383 3.902195 5.142027 5.326279 4.578682 18 C 3.174162 2.936262 5.114255 6.247433 6.133659 19 C 4.639454 4.404716 6.501548 7.531955 7.196707 20 H 4.925884 4.744632 6.587128 7.555101 7.312438 21 H 5.163108 5.086039 7.138954 7.898220 7.182112 22 H 5.257633 4.822461 7.069623 8.341134 8.159494 23 H 3.302011 3.001471 5.342246 6.507334 6.307491 24 H 2.932873 2.403636 4.599069 6.095428 6.452472 25 H 2.115100 2.516262 4.153032 4.739644 4.326173 11 12 13 14 15 11 C 0.000000 12 H 1.085740 0.000000 13 H 1.092455 1.776964 0.000000 14 H 1.092026 1.776548 1.792467 0.000000 15 H 3.959985 4.409374 4.451733 4.461075 0.000000 16 C 5.953236 6.677433 6.015827 6.397445 2.890635 17 O 5.806695 6.410539 5.795815 6.433736 2.833270 18 C 7.357732 8.120893 7.424840 7.704903 4.195711 19 C 8.453438 9.131517 8.468425 8.924284 5.124752 20 H 8.488798 9.164487 8.371953 9.036676 5.457161 21 H 8.512060 9.084499 8.613852 9.041420 4.921236 22 H 9.409619 10.121594 9.433242 9.817842 6.067026 23 H 7.575331 8.322996 7.783299 7.819830 4.231595 24 H 7.548835 8.407182 7.516171 7.816583 4.834963 25 H 5.581609 6.318799 5.964936 5.724421 2.496216 16 17 18 19 20 16 C 0.000000 17 O 1.183026 0.000000 18 C 1.508134 2.407972 0.000000 19 C 2.526998 2.843003 1.525623 0.000000 20 H 2.796892 2.799542 2.173400 1.089698 0.000000 21 H 2.806580 2.876769 2.172701 1.090188 1.766985 22 H 3.456945 3.912587 2.147069 1.090466 1.767999 23 H 2.123044 3.127995 1.093804 2.181649 3.088396 24 H 2.105000 3.046445 1.095080 2.170785 2.525198 25 H 2.123974 3.042907 2.645691 3.994649 4.637067 21 22 23 24 25 21 H 0.000000 22 H 1.767953 0.000000 23 H 2.544871 2.496755 0.000000 24 H 3.081036 2.491295 1.748293 0.000000 25 H 4.123453 4.633899 2.259460 3.098166 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.523570 0.323333 0.696884 2 6 0 0.612771 -0.573838 0.727633 3 6 0 1.824965 -0.209328 0.192466 4 6 0 1.960161 1.081194 -0.364174 5 6 0 0.910858 2.005054 -0.356864 6 6 0 -0.303265 1.665635 0.180519 7 1 0 -1.109754 2.384668 0.209746 8 1 0 1.068965 2.991675 -0.771644 9 1 0 2.910208 1.367294 -0.806736 10 8 0 2.810163 -1.119740 0.241035 11 6 0 4.101977 -0.792678 -0.288687 12 1 0 4.714835 -1.672917 -0.120120 13 1 0 4.046935 -0.590233 -1.360808 14 1 0 4.540869 0.059006 0.235267 15 1 0 0.485186 -1.573889 1.121991 16 6 0 -1.833171 -0.364625 -0.110354 17 8 0 -1.660507 -1.365777 -0.716517 18 6 0 -3.160651 0.283432 0.193432 19 6 0 -4.348311 -0.565198 -0.250207 20 1 0 -4.323390 -0.751058 -1.323648 21 1 0 -4.360378 -1.526641 0.263595 22 1 0 -5.273328 -0.038296 -0.013911 23 1 0 -3.198192 0.504319 1.264043 24 1 0 -3.164314 1.253099 -0.315421 25 1 0 -0.985471 0.359226 1.697603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1898748 0.4763054 0.4160025 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.0968900713 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.67D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.002086 0.000448 0.002566 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1899 96. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1862 1261. Error on total polarization charges = 0.01708 SCF Done: E(RB3LYP) = -539.250053503 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 0.002105653 0.004123636 -0.001369863 2 6 0.000853723 -0.002676275 -0.002016659 3 6 -0.000859425 0.000679404 0.002820433 4 6 0.003117049 -0.000096191 0.002276967 5 6 -0.000140325 -0.000561077 -0.001734557 6 6 -0.000114889 -0.000472860 0.001762381 7 1 -0.000200472 0.000136589 -0.000565962 8 1 0.000061668 -0.000012657 0.000500004 9 1 -0.001982133 0.000189810 -0.002834702 10 8 -0.000076978 0.000101324 -0.000052793 11 6 0.002210543 -0.000339335 0.001783102 12 1 -0.000450050 -0.000037126 -0.000078670 13 1 -0.000598793 0.000087295 -0.000252309 14 1 -0.000613079 0.000070754 -0.000624798 15 1 -0.000068022 0.000881127 0.000067470 16 6 -0.013756107 0.004375270 0.004343204 17 8 0.004832442 -0.002432404 -0.001527811 18 6 0.004379481 -0.001898548 -0.001901136 19 6 0.000117172 -0.000445104 -0.000035594 20 1 -0.000127617 0.000002685 -0.000075309 21 1 0.000202792 -0.000082188 0.000028345 22 1 0.000077772 0.000071594 -0.000028271 23 1 0.000546774 -0.000501868 0.000797198 24 1 0.000103269 0.000322371 -0.001130284 25 1 0.000379551 -0.001486225 -0.000150384 ------------------------------------------------------------------- Cartesian Forces: Max 0.013756107 RMS 0.002249571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003107841 RMS 0.000939180 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 DE= 3.44D-04 DEPred=-7.95D-04 R=-4.33D-01 Trust test=-4.33D-01 RLast= 3.00D-01 DXMaxT set to 4.45D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00369 0.00424 0.00612 0.01208 Eigenvalues --- 0.01627 0.01667 0.01772 0.02023 0.02114 Eigenvalues --- 0.02256 0.02282 0.02812 0.04081 0.04135 Eigenvalues --- 0.05270 0.05515 0.05754 0.05845 0.06024 Eigenvalues --- 0.07298 0.09578 0.09626 0.10353 0.12075 Eigenvalues --- 0.13077 0.15815 0.15953 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16015 Eigenvalues --- 0.17557 0.18440 0.19785 0.21909 0.21997 Eigenvalues --- 0.23002 0.24335 0.25025 0.25690 0.29809 Eigenvalues --- 0.30988 0.31188 0.32361 0.33791 0.34133 Eigenvalues --- 0.34220 0.34273 0.34653 0.34801 0.34813 Eigenvalues --- 0.34914 0.34936 0.35007 0.35063 0.35638 Eigenvalues --- 0.35760 0.35851 0.36026 0.39144 0.40304 Eigenvalues --- 0.48264 0.54581 0.83529 1.10522 RFO step: Lambda=-1.34978463D-03 EMin= 2.34793287D-03 Quartic linear search produced a step of -0.60616. Iteration 1 RMS(Cart)= 0.06961065 RMS(Int)= 0.00188916 Iteration 2 RMS(Cart)= 0.00437578 RMS(Int)= 0.00039345 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00039345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73660 0.00048 0.00036 0.00114 0.00150 2.73811 R2 2.74950 -0.00090 0.00478 -0.01154 -0.00674 2.74275 R3 3.18461 0.00212 -0.01634 0.03897 0.02263 3.20724 R4 2.08391 -0.00123 -0.00081 -0.00011 -0.00092 2.08299 R5 2.59704 0.00208 0.00765 -0.01505 -0.00741 2.58963 R6 2.04571 0.00006 0.00139 -0.00278 -0.00140 2.04431 R7 2.66818 0.00183 -0.00173 0.01002 0.00828 2.67646 R8 2.53662 0.00076 -0.02256 0.04386 0.02130 2.55791 R9 2.64198 0.00063 -0.00116 0.00528 0.00410 2.64608 R10 2.05303 -0.00311 0.00462 -0.03714 -0.03252 2.02051 R11 2.58974 -0.00060 -0.00126 0.00061 -0.00065 2.58909 R12 2.04445 -0.00019 0.00019 -0.00079 -0.00060 2.04386 R13 2.04255 0.00057 0.00022 0.00036 0.00058 2.04313 R14 2.70987 0.00090 0.00184 0.00052 0.00236 2.71223 R15 2.05175 0.00005 -0.00228 0.00568 0.00340 2.05515 R16 2.06444 -0.00035 -0.00105 0.00126 0.00021 2.06465 R17 2.06363 -0.00015 -0.00107 0.00185 0.00078 2.06441 R18 2.23560 -0.00048 0.00267 -0.00591 -0.00323 2.23236 R19 2.84996 0.00037 0.00087 -0.00156 -0.00069 2.84927 R20 2.88301 0.00013 -0.00060 0.00164 0.00104 2.88405 R21 2.06699 -0.00076 0.00028 -0.00123 -0.00095 2.06604 R22 2.06940 0.00071 0.00033 -0.00004 0.00029 2.06969 R23 2.05923 -0.00007 0.00024 -0.00072 -0.00048 2.05875 R24 2.06016 -0.00015 0.00022 -0.00073 -0.00051 2.05964 R25 2.06068 0.00002 0.00007 -0.00022 -0.00016 2.06053 A1 2.04910 -0.00037 -0.00073 -0.00190 -0.00265 2.04646 A2 1.94663 0.00078 0.00260 -0.00800 -0.00542 1.94120 A3 1.90664 0.00065 -0.00692 0.02259 0.01567 1.92231 A4 1.90105 -0.00116 -0.00106 -0.00219 -0.00330 1.89775 A5 1.93419 0.00020 -0.00156 0.00483 0.00324 1.93744 A6 1.69358 -0.00002 0.00939 -0.01811 -0.00869 1.68489 A7 2.11711 0.00093 0.00438 -0.00395 0.00039 2.11750 A8 2.08011 -0.00038 -0.00133 0.00029 -0.00110 2.07901 A9 2.08385 -0.00052 -0.00280 0.00464 0.00177 2.08562 A10 2.07191 -0.00162 -0.00778 0.01184 0.00404 2.07596 A11 2.04137 0.00112 0.01256 -0.02871 -0.01615 2.02522 A12 2.16990 0.00050 -0.00477 0.01687 0.01211 2.18200 A13 2.12947 0.00009 0.00474 -0.01009 -0.00537 2.12410 A14 2.07719 0.00151 -0.00339 0.01718 0.01380 2.09099 A15 2.07651 -0.00160 -0.00138 -0.00706 -0.00842 2.06809 A16 2.09823 0.00032 0.00299 -0.00640 -0.00342 2.09480 A17 2.08396 -0.00064 -0.00456 0.00750 0.00293 2.08690 A18 2.10096 0.00032 0.00158 -0.00118 0.00039 2.10135 A19 2.09648 0.00068 -0.00361 0.01087 0.00728 2.10376 A20 2.08420 -0.00053 0.00113 -0.00407 -0.00296 2.08124 A21 2.10236 -0.00015 0.00248 -0.00682 -0.00435 2.09801 A22 2.08647 0.00064 0.00436 -0.00960 -0.00524 2.08123 A23 1.84028 -0.00033 -0.00756 0.01787 0.01033 1.85060 A24 1.93842 -0.00053 -0.00552 0.00946 0.00396 1.94238 A25 1.94196 -0.00105 -0.00631 0.00868 0.00240 1.94435 A26 1.90820 0.00050 0.00680 -0.01289 -0.00608 1.90213 A27 1.90810 0.00072 0.00767 -0.01440 -0.00671 1.90139 A28 1.92473 0.00070 0.00469 -0.00852 -0.00380 1.92093 A29 2.06859 0.00042 0.00616 -0.00478 -0.00083 2.06776 A30 1.99557 -0.00091 0.00283 -0.00029 0.00031 1.99587 A31 2.20847 0.00105 -0.00260 0.01576 0.01090 2.21936 A32 1.96885 0.00009 0.00125 -0.00229 -0.00105 1.96780 A33 1.89036 -0.00090 -0.00144 0.00009 -0.00136 1.88900 A34 1.86486 0.00082 0.00221 -0.00174 0.00047 1.86532 A35 1.95006 0.00069 0.00009 0.00107 0.00116 1.95122 A36 1.93352 -0.00058 -0.00047 0.00069 0.00022 1.93374 A37 1.85031 -0.00014 -0.00174 0.00235 0.00061 1.85092 A38 1.94285 0.00023 -0.00009 0.00057 0.00048 1.94333 A39 1.94135 -0.00007 -0.00008 0.00005 -0.00003 1.94132 A40 1.90559 -0.00018 0.00076 -0.00204 -0.00128 1.90431 A41 1.89030 -0.00008 -0.00077 0.00127 0.00050 1.89080 A42 1.89154 -0.00002 0.00003 0.00014 0.00017 1.89171 A43 1.89084 0.00013 0.00014 0.00003 0.00017 1.89101 D1 -0.08852 0.00053 0.00015 0.01048 0.01063 -0.07789 D2 3.12346 0.00011 -0.00410 -0.00585 -0.00994 3.11352 D3 2.12236 -0.00072 0.00044 -0.00184 -0.00139 2.12097 D4 -0.94884 -0.00113 -0.00381 -0.01817 -0.02196 -0.97080 D5 -2.30915 -0.00004 0.00916 -0.01541 -0.00627 -2.31543 D6 0.90283 -0.00045 0.00490 -0.03173 -0.02684 0.87599 D7 0.09579 -0.00024 -0.00046 0.00060 0.00014 0.09593 D8 -3.06384 -0.00029 -0.00055 -0.00103 -0.00157 -3.06541 D9 -2.13713 0.00005 -0.00253 0.01545 0.01293 -2.12421 D10 0.98642 -0.00001 -0.00262 0.01383 0.01121 0.99763 D11 2.30302 0.00055 -0.01223 0.03540 0.02317 2.32620 D12 -0.85661 0.00049 -0.01232 0.03377 0.02146 -0.83515 D13 -0.18616 -0.00099 -0.02499 -0.01677 -0.04118 -0.22734 D14 2.80999 0.00296 0.06643 0.05773 0.12354 2.93353 D15 2.10326 -0.00181 -0.02476 -0.02753 -0.05168 2.05159 D16 -1.18377 0.00214 0.06666 0.04698 0.11305 -1.07072 D17 -2.17467 -0.00195 -0.02268 -0.03075 -0.05282 -2.22749 D18 0.82148 0.00200 0.06875 0.04375 0.11190 0.93338 D19 0.02867 -0.00044 -0.00090 -0.01123 -0.01214 0.01654 D20 -3.11571 -0.00026 0.00025 -0.01070 -0.01048 -3.12618 D21 3.09973 -0.00002 0.00341 0.00496 0.00840 3.10812 D22 -0.04465 0.00017 0.00457 0.00549 0.01006 -0.03459 D23 0.02767 0.00007 0.00185 0.00159 0.00344 0.03111 D24 -3.12007 0.00008 -0.00198 0.00793 0.00596 -3.11412 D25 -3.11091 -0.00013 0.00060 0.00110 0.00167 -3.10924 D26 0.02453 -0.00011 -0.00324 0.00744 0.00418 0.02871 D27 -3.13019 -0.00029 0.00093 -0.00342 -0.00248 -3.13267 D28 0.00845 -0.00010 0.00215 -0.00287 -0.00073 0.00772 D29 -0.01964 0.00020 -0.00193 0.00882 0.00689 -0.01275 D30 3.11331 0.00006 -0.00020 -0.00165 -0.00185 3.11146 D31 3.12810 0.00017 0.00192 0.00241 0.00433 3.13243 D32 -0.02213 0.00003 0.00365 -0.00806 -0.00441 -0.02654 D33 -0.04407 -0.00014 0.00107 -0.00956 -0.00849 -0.05256 D34 3.11575 -0.00008 0.00117 -0.00795 -0.00677 3.10898 D35 3.10625 -0.00000 -0.00065 0.00097 0.00031 3.10656 D36 -0.01712 0.00006 -0.00055 0.00258 0.00203 -0.01509 D37 3.12802 -0.00011 -0.00921 0.00992 0.00071 3.12873 D38 -1.09008 0.00002 -0.00833 0.00997 0.00165 -1.08843 D39 1.06122 -0.00022 -0.01066 0.01199 0.00132 1.06253 D40 -2.88121 -0.00249 -0.05492 -0.04162 -0.09707 -2.97828 D41 -0.71337 -0.00220 -0.05501 -0.04176 -0.09729 -0.81066 D42 1.27314 -0.00239 -0.05662 -0.03986 -0.09701 1.17613 D43 0.10123 0.00175 0.04510 0.03773 0.08336 0.18458 D44 2.26907 0.00204 0.04501 0.03759 0.08313 2.35220 D45 -2.02761 0.00185 0.04339 0.03949 0.08342 -1.94419 D46 -1.04264 -0.00047 -0.00047 -0.00298 -0.00345 -1.04609 D47 1.06720 -0.00046 -0.00156 -0.00094 -0.00250 1.06470 D48 -3.13021 -0.00047 -0.00094 -0.00219 -0.00313 -3.13334 D49 3.10588 0.00013 0.00044 -0.00220 -0.00176 3.10412 D50 -1.06746 0.00013 -0.00065 -0.00017 -0.00081 -1.06827 D51 1.01831 0.00013 -0.00003 -0.00141 -0.00144 1.01687 D52 1.04702 0.00024 0.00288 -0.00628 -0.00341 1.04361 D53 -3.12633 0.00024 0.00178 -0.00424 -0.00246 -3.12879 D54 -1.04055 0.00024 0.00240 -0.00549 -0.00309 -1.04364 Item Value Threshold Converged? Maximum Force 0.003108 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.269573 0.001800 NO RMS Displacement 0.070076 0.001200 NO Predicted change in Energy=-9.214395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072741 -0.000986 -0.107716 2 6 0 0.158068 0.035830 1.338244 3 6 0 1.367873 0.010243 1.981397 4 6 0 2.554098 -0.033025 1.208766 5 6 0 2.521688 -0.013171 -0.190961 6 6 0 1.320506 0.034419 -0.848255 7 1 0 1.292757 0.080313 -1.928103 8 1 0 3.449667 -0.019288 -0.746473 9 1 0 3.504549 -0.078856 1.696360 10 8 0 1.322213 0.030417 3.334066 11 6 0 2.549911 0.016899 4.077382 12 1 0 2.266102 0.050876 5.126685 13 1 0 3.115971 -0.898974 3.891779 14 1 0 3.164576 0.890345 3.847823 15 1 0 -0.754281 0.037419 1.919548 16 6 0 -0.836896 -1.332978 -0.635769 17 8 0 -1.090749 -2.185437 0.141647 18 6 0 -1.211314 -1.290785 -2.095701 19 6 0 -2.211847 -2.377294 -2.479949 20 1 0 -1.811513 -3.371691 -2.285547 21 1 0 -3.144321 -2.268813 -1.926194 22 1 0 -2.433675 -2.297915 -3.544574 23 1 0 -1.590709 -0.290880 -2.322759 24 1 0 -0.282192 -1.398711 -2.665455 25 1 0 -0.622051 0.775749 -0.466811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448943 0.000000 3 C 2.458025 1.370376 0.000000 4 C 2.809143 2.400514 1.416320 0.000000 5 C 2.450392 2.815593 2.459873 1.400243 0.000000 6 C 1.451402 2.476296 2.830152 2.399506 1.370086 7 H 2.192911 3.458110 3.910850 3.382865 2.129947 8 H 3.436856 3.896628 3.431620 2.150626 1.081562 9 H 3.877894 3.367541 2.157445 1.069208 2.128922 10 O 3.661698 2.310534 1.353589 2.457329 3.723769 11 C 4.863305 3.636502 2.406327 2.869054 4.268542 12 H 5.675603 4.335472 3.271284 3.929385 5.324170 13 H 5.105252 4.017909 2.744463 2.874739 4.219785 14 H 5.099040 4.008401 2.736104 2.861803 4.188248 15 H 2.189804 1.081803 2.123229 3.384604 3.897278 16 C 1.697198 2.600061 3.676249 4.073208 3.635908 17 O 2.487512 2.815211 3.774985 4.365378 4.228364 18 C 2.695267 3.927734 4.996760 5.165249 4.381283 19 C 4.061240 5.100810 6.198253 6.466563 5.764971 20 H 4.433397 5.349982 6.304981 6.512716 5.868865 21 H 4.335826 5.183986 6.389308 6.877405 6.340553 22 H 4.834252 6.000451 7.093357 7.252713 6.404873 23 H 2.785232 4.070368 5.231600 5.451383 4.640419 24 H 2.936263 4.275669 5.128460 4.991916 3.988056 25 H 1.102271 2.101020 3.246462 3.680977 3.252934 6 7 8 9 10 6 C 0.000000 7 H 1.081180 0.000000 8 H 2.132269 2.461388 0.000000 9 H 3.355285 4.249011 2.444176 0.000000 10 O 4.182323 5.262488 4.602101 2.730680 0.000000 11 C 5.076775 6.135985 4.907184 2.567055 1.435250 12 H 6.049324 7.121678 5.991639 3.649344 2.026037 13 H 5.153914 6.176904 4.732714 2.375594 2.095801 14 H 5.117260 6.125454 4.692150 2.384056 2.097075 15 H 3.459116 4.358512 4.978360 4.266259 2.512516 16 C 2.563066 2.864077 4.484714 5.085252 4.720190 17 O 3.423714 3.885690 5.108457 5.288816 4.574269 18 C 3.118077 2.859785 5.016161 6.171537 6.135691 19 C 4.577806 4.315856 6.373215 7.443222 7.217300 20 H 4.845301 4.656242 6.425524 7.413424 7.278367 21 H 5.138240 5.020563 7.066313 7.882022 7.273700 22 H 5.177238 4.706935 6.901827 8.225212 8.175788 23 H 3.279505 2.933924 5.288083 6.493067 6.370872 24 H 2.815089 2.282907 4.417247 5.925104 6.372659 25 H 2.113905 2.507089 4.158026 4.736927 4.333860 11 12 13 14 15 11 C 0.000000 12 H 1.087538 0.000000 13 H 1.092565 1.774679 0.000000 14 H 1.092437 1.774106 1.790518 0.000000 15 H 3.946436 4.405522 4.443577 4.450075 0.000000 16 C 5.958727 6.689508 6.025961 6.407616 2.900769 17 O 5.796093 6.412499 5.780568 6.426816 2.866222 18 C 7.346007 8.127444 7.397894 7.696183 4.253849 19 C 8.450153 9.154720 8.436231 8.923233 5.225984 20 H 8.425641 9.125902 8.279721 8.974667 5.515668 21 H 8.584386 9.186769 8.655433 9.117112 5.081410 22 H 9.396207 10.138809 9.383760 9.805761 6.175012 23 H 7.628975 8.395593 7.819405 7.879347 4.336422 24 H 7.449202 8.325416 7.402335 7.716397 4.827794 25 H 5.593468 6.336723 5.981204 5.741754 2.501464 16 17 18 19 20 16 C 0.000000 17 O 1.181314 0.000000 18 C 1.507770 2.412606 0.000000 19 C 2.526279 2.857697 1.526176 0.000000 20 H 2.797855 2.796063 2.174039 1.089442 0.000000 21 H 2.804495 2.915489 2.172967 1.089917 1.766876 22 H 3.455713 3.924835 2.146557 1.090383 1.767831 23 H 2.121352 3.148428 1.093300 2.182577 3.088937 24 H 2.105146 3.025314 1.095233 2.171544 2.525034 25 H 2.126367 3.059170 2.696494 4.064709 4.682294 21 22 23 24 25 21 H 0.000000 22 H 1.767772 0.000000 23 H 2.546211 2.496320 0.000000 24 H 3.081455 2.492046 1.748412 0.000000 25 H 4.214381 4.711902 2.349583 3.110919 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.512599 0.294678 0.755151 2 6 0 0.644617 -0.577266 0.754163 3 6 0 1.829518 -0.187922 0.186404 4 6 0 1.921646 1.102016 -0.391121 5 6 0 0.846888 1.999125 -0.363362 6 6 0 -0.337281 1.632409 0.220075 7 1 0 -1.159083 2.333194 0.270003 8 1 0 0.964171 2.985927 -0.790263 9 1 0 2.831596 1.410543 -0.860171 10 8 0 2.834823 -1.093300 0.229495 11 6 0 4.109647 -0.752978 -0.335260 12 1 0 4.750196 -1.616784 -0.173169 13 1 0 4.030677 -0.565501 -1.408718 14 1 0 4.548929 0.113108 0.165086 15 1 0 0.554676 -1.571879 1.170041 16 6 0 -1.832412 -0.435117 -0.023294 17 8 0 -1.639881 -1.407235 -0.666272 18 6 0 -3.145478 0.277884 0.178841 19 6 0 -4.337357 -0.522363 -0.339077 20 1 0 -4.247573 -0.721563 -1.406383 21 1 0 -4.428655 -1.475751 0.181149 22 1 0 -5.250845 0.048939 -0.171474 23 1 0 -3.246225 0.514411 1.241484 24 1 0 -3.068105 1.239625 -0.339428 25 1 0 -0.962440 0.327210 1.760927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1840569 0.4768870 0.4178284 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.9209190953 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.69D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000812 -0.000136 -0.001004 Ang= 0.15 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 -0.001396 -0.000581 -0.003577 Ang= -0.44 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= 10955763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1901 78. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1906 1204. Error on total polarization charges = 0.01714 SCF Done: E(RB3LYP) = -539.250638755 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.001605816 0.003699783 0.000738006 2 6 -0.002018652 -0.000192803 -0.006127818 3 6 0.001847947 0.000081150 0.009591062 4 6 -0.009283962 -0.000023724 -0.002549393 5 6 -0.001817321 0.000245065 0.001061814 6 6 0.000619783 -0.000610682 -0.001129243 7 1 0.000041304 0.000386447 -0.000307194 8 1 0.000328931 -0.000114771 0.000617108 9 1 0.007967792 -0.000150110 0.004291768 10 8 0.003636104 -0.000259216 -0.005948991 11 6 0.002960328 -0.000128717 0.002078210 12 1 -0.001453781 -0.000052400 -0.001450326 13 1 -0.000960609 0.000004968 -0.000830848 14 1 -0.000928005 0.000105504 -0.001006266 15 1 -0.000416054 0.000357063 0.000541280 16 6 0.004009360 -0.004881727 -0.001099731 17 8 -0.001706247 0.001070639 0.000041628 18 6 -0.001377819 0.000919566 0.000723479 19 6 -0.000064413 0.000188748 -0.000102067 20 1 0.000133129 -0.000064786 0.000086263 21 1 -0.000108655 -0.000011106 0.000071677 22 1 -0.000022512 0.000004241 -0.000023858 23 1 -0.000035226 0.000313671 -0.000275246 24 1 0.000039022 0.000081637 0.000419266 25 1 0.000215372 -0.000968437 0.000589421 ------------------------------------------------------------------- Cartesian Forces: Max 0.009591062 RMS 0.002466019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009050491 RMS 0.001428572 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 8 DE= -2.41D-04 DEPred=-9.21D-04 R= 2.62D-01 Trust test= 2.62D-01 RLast= 1.56D-01 DXMaxT set to 4.45D-01 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00370 0.00424 0.00612 0.01190 Eigenvalues --- 0.01637 0.01667 0.01763 0.02010 0.02124 Eigenvalues --- 0.02258 0.02782 0.02975 0.04076 0.04175 Eigenvalues --- 0.05268 0.05514 0.05762 0.05882 0.06039 Eigenvalues --- 0.07424 0.09565 0.09591 0.10281 0.13052 Eigenvalues --- 0.13580 0.15495 0.15977 0.15996 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16057 Eigenvalues --- 0.17076 0.18220 0.19520 0.21908 0.22018 Eigenvalues --- 0.22838 0.24696 0.25060 0.28612 0.29809 Eigenvalues --- 0.31076 0.31229 0.31432 0.33376 0.34041 Eigenvalues --- 0.34174 0.34298 0.34796 0.34810 0.34872 Eigenvalues --- 0.34914 0.34937 0.35008 0.35079 0.35636 Eigenvalues --- 0.35767 0.35853 0.36657 0.39172 0.40356 Eigenvalues --- 0.50806 0.55631 0.83124 1.10760 RFO step: Lambda=-2.65519038D-04 EMin= 2.33917059D-03 Quartic linear search produced a step of -0.43093. Iteration 1 RMS(Cart)= 0.01454678 RMS(Int)= 0.00011094 Iteration 2 RMS(Cart)= 0.00021381 RMS(Int)= 0.00004703 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73811 -0.00084 -0.00039 -0.00005 -0.00045 2.73766 R2 2.74275 0.00033 0.00631 -0.00264 0.00366 2.74641 R3 3.20724 0.00144 -0.02137 0.01267 -0.00870 3.19854 R4 2.08299 -0.00101 -0.00018 -0.00180 -0.00198 2.08101 R5 2.58963 0.00467 0.00863 0.00113 0.00976 2.59939 R6 2.04431 0.00064 0.00159 0.00015 0.00174 2.04605 R7 2.67646 -0.00319 -0.00480 0.00073 -0.00406 2.67240 R8 2.55791 -0.00726 -0.02522 0.00661 -0.01861 2.53931 R9 2.64608 -0.00053 -0.00259 0.00113 -0.00146 2.64462 R10 2.02051 0.00905 0.01730 0.00727 0.02457 2.04508 R11 2.58909 0.00013 -0.00062 -0.00037 -0.00099 2.58810 R12 2.04386 -0.00003 0.00039 -0.00031 0.00008 2.04394 R13 2.04313 0.00032 -0.00010 0.00071 0.00061 2.04375 R14 2.71223 -0.00097 0.00029 0.00043 0.00073 2.71296 R15 2.05515 -0.00102 -0.00308 0.00019 -0.00290 2.05225 R16 2.06465 -0.00037 -0.00084 -0.00048 -0.00132 2.06333 R17 2.06441 -0.00022 -0.00110 -0.00001 -0.00111 2.06330 R18 2.23236 -0.00038 0.00329 -0.00152 0.00177 2.23413 R19 2.84927 -0.00048 0.00091 -0.00091 0.00000 2.84928 R20 2.88405 -0.00005 -0.00088 0.00039 -0.00049 2.88356 R21 2.06604 0.00035 0.00061 -0.00004 0.00057 2.06661 R22 2.06969 -0.00019 0.00011 -0.00004 0.00007 2.06976 R23 2.05875 0.00012 0.00038 -0.00006 0.00032 2.05906 R24 2.05964 0.00014 0.00038 -0.00006 0.00032 2.05997 R25 2.06053 0.00003 0.00012 -0.00003 0.00009 2.06061 A1 2.04646 -0.00028 0.00062 -0.00193 -0.00126 2.04520 A2 1.94120 0.00012 0.00419 -0.00276 0.00142 1.94262 A3 1.92231 -0.00011 -0.01167 0.00632 -0.00529 1.91702 A4 1.89775 -0.00015 0.00067 -0.00281 -0.00213 1.89562 A5 1.93744 0.00043 -0.00250 0.00379 0.00139 1.93882 A6 1.68489 0.00005 0.01042 -0.00286 0.00751 1.69240 A7 2.11750 0.00060 0.00295 0.00271 0.00565 2.12316 A8 2.07901 -0.00006 -0.00047 -0.00108 -0.00154 2.07747 A9 2.08562 -0.00054 -0.00276 -0.00129 -0.00403 2.08159 A10 2.07596 -0.00124 -0.00728 -0.00154 -0.00882 2.06714 A11 2.02522 0.00509 0.01589 0.00160 0.01749 2.04271 A12 2.18200 -0.00384 -0.00861 -0.00006 -0.00867 2.17333 A13 2.12410 0.00040 0.00568 -0.00165 0.00403 2.12812 A14 2.09099 -0.00039 -0.00836 0.00584 -0.00252 2.08847 A15 2.06809 -0.00001 0.00265 -0.00421 -0.00156 2.06653 A16 2.09480 0.00158 0.00360 0.00136 0.00496 2.09977 A17 2.08690 -0.00152 -0.00451 -0.00222 -0.00672 2.08018 A18 2.10135 -0.00006 0.00096 0.00083 0.00180 2.10315 A19 2.10376 -0.00106 -0.00570 0.00086 -0.00487 2.09889 A20 2.08124 0.00060 0.00207 -0.00007 0.00202 2.08326 A21 2.09801 0.00047 0.00364 -0.00079 0.00286 2.10088 A22 2.08123 -0.00131 0.00536 -0.00085 0.00451 2.08573 A23 1.85060 -0.00207 -0.00982 -0.00137 -0.01118 1.83943 A24 1.94238 -0.00110 -0.00563 -0.00156 -0.00718 1.93521 A25 1.94435 -0.00129 -0.00552 -0.00278 -0.00829 1.93606 A26 1.90213 0.00155 0.00745 0.00170 0.00917 1.91130 A27 1.90139 0.00168 0.00834 0.00188 0.01024 1.91162 A28 1.92093 0.00125 0.00497 0.00220 0.00718 1.92811 A29 2.06776 0.00084 0.00474 0.00003 0.00449 2.07225 A30 1.99587 -0.00110 0.00188 -0.00308 -0.00148 1.99440 A31 2.21936 0.00029 -0.00655 0.00374 -0.00308 2.21629 A32 1.96780 -0.00001 0.00134 -0.00038 0.00095 1.96876 A33 1.88900 0.00021 -0.00044 0.00013 -0.00032 1.88868 A34 1.86532 -0.00036 0.00137 -0.00122 0.00015 1.86547 A35 1.95122 -0.00011 -0.00044 0.00068 0.00024 1.95146 A36 1.93374 0.00031 -0.00043 0.00080 0.00037 1.93411 A37 1.85092 -0.00005 -0.00150 -0.00007 -0.00157 1.84935 A38 1.94333 -0.00016 -0.00027 -0.00024 -0.00051 1.94282 A39 1.94132 0.00002 -0.00004 0.00001 -0.00004 1.94129 A40 1.90431 0.00005 0.00109 -0.00035 0.00074 1.90505 A41 1.89080 0.00004 -0.00076 0.00017 -0.00059 1.89021 A42 1.89171 0.00007 -0.00005 0.00028 0.00023 1.89194 A43 1.89101 -0.00001 0.00003 0.00015 0.00018 1.89119 D1 -0.07789 -0.00002 -0.00447 0.00078 -0.00370 -0.08159 D2 3.11352 -0.00004 0.00137 -0.00711 -0.00576 3.10775 D3 2.12097 -0.00036 0.00091 -0.00737 -0.00648 2.11449 D4 -0.97080 -0.00037 0.00675 -0.01526 -0.00854 -0.97934 D5 -2.31543 -0.00029 0.00921 -0.00890 0.00039 -2.31504 D6 0.87599 -0.00030 0.01505 -0.01679 -0.00168 0.87431 D7 0.09593 -0.00001 -0.00039 0.00261 0.00223 0.09816 D8 -3.06541 0.00007 0.00028 0.00256 0.00286 -3.06256 D9 -2.12421 0.00018 -0.00737 0.01057 0.00321 -2.12100 D10 0.99763 0.00026 -0.00669 0.01052 0.00383 1.00146 D11 2.32620 -0.00001 -0.01868 0.01355 -0.00513 2.32107 D12 -0.83515 0.00008 -0.01800 0.01350 -0.00450 -0.83965 D13 -0.22734 0.00068 -0.00002 0.01832 0.01831 -0.20903 D14 2.93353 -0.00066 -0.00601 -0.01724 -0.02329 2.91024 D15 2.05159 0.00028 0.00466 0.01136 0.01604 2.06763 D16 -1.07072 -0.00105 -0.00132 -0.02421 -0.02556 -1.09628 D17 -2.22749 0.00073 0.00664 0.01349 0.02016 -2.20733 D18 0.93338 -0.00060 0.00065 -0.02208 -0.02144 0.91194 D19 0.01654 -0.00005 0.00459 -0.00396 0.00064 0.01718 D20 -3.12618 -0.00002 0.00470 -0.00377 0.00093 -3.12525 D21 3.10812 -0.00003 -0.00119 0.00397 0.00278 3.11091 D22 -0.03459 0.00000 -0.00108 0.00416 0.00307 -0.03153 D23 0.03111 0.00010 -0.00017 0.00395 0.00379 0.03490 D24 -3.11412 -0.00006 -0.00398 -0.00072 -0.00471 -3.11883 D25 -3.10924 0.00006 -0.00030 0.00374 0.00346 -3.10579 D26 0.02871 -0.00010 -0.00411 -0.00092 -0.00504 0.02367 D27 -3.13267 -0.00001 0.00173 -0.00078 0.00095 -3.13172 D28 0.00772 0.00002 0.00184 -0.00058 0.00126 0.00898 D29 -0.01275 -0.00007 -0.00434 -0.00058 -0.00492 -0.01767 D30 3.11146 -0.00003 0.00066 -0.00232 -0.00165 3.10980 D31 3.13243 0.00009 -0.00050 0.00400 0.00348 3.13591 D32 -0.02654 0.00013 0.00449 0.00226 0.00674 -0.01980 D33 -0.05256 -0.00001 0.00442 -0.00283 0.00159 -0.05097 D34 3.10898 -0.00009 0.00375 -0.00279 0.00096 3.10994 D35 3.10656 -0.00003 -0.00060 -0.00104 -0.00163 3.10493 D36 -0.01509 -0.00012 -0.00126 -0.00100 -0.00226 -0.01735 D37 3.12873 -0.00003 -0.00685 -0.01223 -0.01908 3.10965 D38 -1.08843 0.00000 -0.00664 -0.01186 -0.01850 -1.10693 D39 1.06253 -0.00011 -0.00815 -0.01216 -0.02030 1.04223 D40 -2.97828 0.00086 0.00279 0.02089 0.02366 -2.95462 D41 -0.81066 0.00087 0.00282 0.02159 0.02439 -0.78627 D42 1.17613 0.00073 0.00155 0.02097 0.02250 1.19864 D43 0.18458 -0.00062 -0.00386 -0.01828 -0.02211 0.16247 D44 2.35220 -0.00061 -0.00383 -0.01758 -0.02138 2.33081 D45 -1.94419 -0.00075 -0.00510 -0.01820 -0.02327 -1.96746 D46 -1.04609 0.00017 0.00115 0.00042 0.00157 -1.04451 D47 1.06470 0.00013 -0.00003 0.00048 0.00045 1.06515 D48 -3.13334 0.00016 0.00068 0.00045 0.00112 -3.13221 D49 3.10412 -0.00002 0.00107 0.00003 0.00111 3.10523 D50 -1.06827 -0.00006 -0.00011 0.00009 -0.00002 -1.06830 D51 1.01687 -0.00003 0.00060 0.00006 0.00066 1.01753 D52 1.04361 -0.00008 0.00351 -0.00084 0.00267 1.04628 D53 -3.12879 -0.00013 0.00233 -0.00078 0.00155 -3.12724 D54 -1.04364 -0.00010 0.00304 -0.00081 0.00222 -1.04142 Item Value Threshold Converged? Maximum Force 0.009050 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.051175 0.001800 NO RMS Displacement 0.014556 0.001200 NO Predicted change in Energy=-4.257277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074579 -0.011743 -0.112889 2 6 0 0.153765 0.027103 1.333130 3 6 0 1.361854 0.007483 1.990584 4 6 0 2.547214 -0.030875 1.220306 5 6 0 2.521916 -0.007708 -0.178746 6 6 0 1.327604 0.032846 -0.847829 7 1 0 1.307361 0.080296 -1.928102 8 1 0 3.456464 -0.008898 -0.723253 9 1 0 3.507853 -0.068238 1.717251 10 8 0 1.326759 0.027446 3.333721 11 6 0 2.557208 0.020804 4.073314 12 1 0 2.265766 0.073504 5.118153 13 1 0 3.112918 -0.902166 3.895864 14 1 0 3.168756 0.889337 3.820742 15 1 0 -0.762675 0.027511 1.909695 16 6 0 -0.816040 -1.349392 -0.644278 17 8 0 -1.083477 -2.199190 0.132922 18 6 0 -1.210111 -1.293512 -2.098570 19 6 0 -2.221546 -2.370869 -2.478996 20 1 0 -1.824412 -3.369029 -2.296765 21 1 0 -3.146380 -2.261723 -1.912375 22 1 0 -2.456441 -2.282323 -3.540138 23 1 0 -1.586451 -0.289215 -2.312388 24 1 0 -0.289365 -1.400633 -2.681977 25 1 0 -0.621946 0.762888 -0.469951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448707 0.000000 3 C 2.466181 1.375541 0.000000 4 C 2.809217 2.396809 1.414171 0.000000 5 C 2.448226 2.809826 2.460074 1.399472 0.000000 6 C 1.453340 2.476795 2.838733 2.401810 1.369561 7 H 2.196183 3.459660 3.919741 3.385567 2.131463 8 H 3.436524 3.890737 3.428202 2.145842 1.081605 9 H 3.891011 3.377358 2.164660 1.082209 2.137882 10 O 3.667235 2.319111 1.343743 2.441196 3.710399 11 C 4.867114 3.644885 2.401418 2.853494 4.252302 12 H 5.672069 4.334640 3.256241 3.909389 5.303711 13 H 5.108273 4.023398 2.742950 2.870153 4.213286 14 H 5.085207 4.002728 2.718830 2.827610 4.149578 15 H 2.189379 1.082723 2.126163 3.381425 3.892475 16 C 1.692596 2.597191 3.677885 4.065297 3.627504 17 O 2.487256 2.815608 3.781529 4.366453 4.230673 18 C 2.690035 3.921829 5.002877 5.169785 4.389423 19 C 4.054149 5.091627 6.202778 6.473134 5.777206 20 H 4.432478 5.350050 6.319375 6.528719 5.888553 21 H 4.321474 5.163621 6.380170 6.870763 6.341580 22 H 4.827798 5.991274 7.100104 7.264117 6.423151 23 H 2.770164 4.051939 5.224567 5.443698 4.637926 24 H 2.943074 4.284376 5.151907 5.015000 4.013690 25 H 1.101223 2.096237 3.249667 3.678397 3.249997 6 7 8 9 10 6 C 0.000000 7 H 1.081504 0.000000 8 H 2.132910 2.465412 0.000000 9 H 3.367987 4.260613 2.441766 0.000000 10 O 4.181553 5.262124 4.582139 2.716487 0.000000 11 C 5.072447 6.130469 4.880225 2.542182 1.435635 12 H 6.039433 7.111139 5.962095 3.623397 2.016942 13 H 5.154048 6.176070 4.717223 2.365959 2.090586 14 H 5.091068 6.096601 4.640850 2.335940 2.091172 15 H 3.460236 4.360794 4.973417 4.275934 2.528554 16 C 2.558755 2.863746 4.478555 5.090601 4.723531 17 O 3.428873 3.893582 5.112874 5.303901 4.583914 18 C 3.124672 2.872990 5.031764 6.190392 6.139252 19 C 4.586394 4.331844 6.395415 7.465695 7.220115 20 H 4.858743 4.673517 6.453997 7.445844 7.291660 21 H 5.139537 5.032009 7.077202 7.890778 7.264350 22 H 5.189175 4.727244 6.932946 8.253187 8.179093 23 H 3.277251 2.942510 5.294801 6.499135 6.361259 24 H 2.834352 2.304564 4.450254 5.962159 6.390610 25 H 2.115773 2.512839 4.158514 4.746563 4.336617 11 12 13 14 15 11 C 0.000000 12 H 1.086004 0.000000 13 H 1.091868 1.778648 0.000000 14 H 1.091849 1.778834 1.793947 0.000000 15 H 3.962690 4.412231 4.453020 4.455446 0.000000 16 C 5.959187 6.687883 6.020765 6.389594 2.901980 17 O 5.806001 6.421457 5.783748 6.420320 2.866712 18 C 7.349304 8.125980 7.401011 7.679685 4.243994 19 C 8.455137 9.155741 8.441115 8.909040 5.209715 20 H 8.442006 9.141204 8.295258 8.971584 5.509817 21 H 8.577256 9.174581 8.646551 9.092786 5.052807 22 H 9.402431 10.139781 9.392375 9.792079 6.156692 23 H 7.618609 8.377594 7.810388 7.849603 4.313340 24 H 7.467089 8.339293 7.422398 7.712841 4.831881 25 H 5.594547 6.327799 5.981801 5.726732 2.494654 16 17 18 19 20 16 C 0.000000 17 O 1.182252 0.000000 18 C 1.507772 2.411606 0.000000 19 C 2.526865 2.854258 1.525916 0.000000 20 H 2.797582 2.796585 2.173573 1.089609 0.000000 21 H 2.805513 2.905635 2.172841 1.090088 1.766772 22 H 3.456483 3.922156 2.146906 1.090430 1.768153 23 H 2.121343 3.143331 1.093601 2.182747 3.089033 24 H 2.105286 3.031825 1.095267 2.171607 2.525736 25 H 2.128330 3.057838 2.688330 4.051594 4.675031 21 22 23 24 25 21 H 0.000000 22 H 1.768065 0.000000 23 H 2.546404 2.497345 0.000000 24 H 3.081606 2.491994 1.747649 0.000000 25 H 4.195429 4.697311 2.330615 3.111992 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.518146 0.298131 0.747007 2 6 0 0.635367 -0.578295 0.753172 3 6 0 1.832085 -0.200206 0.190122 4 6 0 1.927948 1.087396 -0.386742 5 6 0 0.859607 1.991030 -0.361911 6 6 0 -0.331762 1.637082 0.213464 7 1 0 -1.148432 2.344614 0.259290 8 1 0 0.991284 2.975323 -0.790510 9 1 0 2.853582 1.397338 -0.853982 10 8 0 2.835478 -1.093060 0.230865 11 6 0 4.111286 -0.748981 -0.330357 12 1 0 4.748763 -1.608552 -0.145517 13 1 0 4.030341 -0.579608 -1.405966 14 1 0 4.530723 0.129511 0.164069 15 1 0 0.538313 -1.571573 1.173012 16 6 0 -1.831847 -0.419961 -0.042561 17 8 0 -1.647592 -1.402372 -0.673938 18 6 0 -3.147420 0.282668 0.178705 19 6 0 -4.340876 -0.524836 -0.323312 20 1 0 -4.263665 -0.723034 -1.391958 21 1 0 -4.418508 -1.479500 0.197151 22 1 0 -5.256123 0.039905 -0.143232 23 1 0 -3.234656 0.517609 1.243203 24 1 0 -3.084302 1.246231 -0.338183 25 1 0 -0.967852 0.331031 1.751683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1955741 0.4762391 0.4175336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.1078502774 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.67D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000624 0.000128 0.000704 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1884 85. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 426. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1906 119. Error on total polarization charges = 0.01719 SCF Done: E(RB3LYP) = -539.251092406 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745546 0.003136798 0.000797956 2 6 -0.000244431 -0.000295084 -0.001421991 3 6 0.000345234 -0.000272066 0.001696759 4 6 -0.000202225 0.000189469 0.000607662 5 6 -0.000378969 -0.000171403 -0.000085936 6 6 0.000082426 -0.000486826 -0.000202146 7 1 0.000016800 0.000216713 -0.000073371 8 1 0.000099386 -0.000001282 0.000155095 9 1 -0.000138059 -0.000043879 -0.000287543 10 8 -0.000080607 -0.000094954 -0.001271995 11 6 0.001077792 0.000090092 0.000573626 12 1 -0.000203044 -0.000021033 -0.000268957 13 1 -0.000182668 0.000071347 -0.000209855 14 1 -0.000200428 -0.000067405 -0.000007134 15 1 -0.000078577 0.000205432 0.000117000 16 6 -0.001028120 -0.003020421 0.000195399 17 8 0.000356659 0.000950296 -0.000667878 18 6 0.000109433 0.000405462 0.000128724 19 6 -0.000040851 -0.000020952 0.000009295 20 1 0.000059496 -0.000020463 -0.000009315 21 1 0.000009930 -0.000011801 0.000012775 22 1 0.000017788 0.000010960 0.000006463 23 1 0.000002627 0.000047658 0.000005678 24 1 0.000076843 0.000038817 0.000107420 25 1 -0.000221979 -0.000835476 0.000092270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136798 RMS 0.000668149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551227 RMS 0.000297614 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 8 9 DE= -4.54D-04 DEPred=-4.26D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 7.4902D-01 2.9758D-01 Trust test= 1.07D+00 RLast= 9.92D-02 DXMaxT set to 4.45D-01 ITU= 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00379 0.00424 0.00612 0.01125 Eigenvalues --- 0.01642 0.01663 0.01770 0.02004 0.02120 Eigenvalues --- 0.02259 0.02807 0.02972 0.03964 0.04200 Eigenvalues --- 0.05265 0.05519 0.05757 0.05906 0.06100 Eigenvalues --- 0.07376 0.09570 0.09690 0.10375 0.13051 Eigenvalues --- 0.14410 0.14973 0.15978 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16073 Eigenvalues --- 0.16925 0.18186 0.19641 0.21776 0.21911 Eigenvalues --- 0.22351 0.24607 0.24888 0.27052 0.29808 Eigenvalues --- 0.31159 0.31702 0.33125 0.33615 0.34172 Eigenvalues --- 0.34284 0.34505 0.34796 0.34806 0.34913 Eigenvalues --- 0.34936 0.34990 0.35009 0.35222 0.35694 Eigenvalues --- 0.35808 0.35860 0.37932 0.39638 0.42044 Eigenvalues --- 0.49501 0.55094 0.83326 1.10554 RFO step: Lambda=-8.16355658D-05 EMin= 2.34142699D-03 Quartic linear search produced a step of 0.06444. Iteration 1 RMS(Cart)= 0.01084833 RMS(Int)= 0.00006053 Iteration 2 RMS(Cart)= 0.00009339 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73766 -0.00052 -0.00003 -0.00156 -0.00158 2.73608 R2 2.74641 0.00001 0.00024 -0.00082 -0.00058 2.74583 R3 3.19854 0.00155 -0.00056 0.01169 0.01113 3.20968 R4 2.08101 -0.00048 -0.00013 -0.00187 -0.00199 2.07902 R5 2.59939 0.00068 0.00063 0.00072 0.00135 2.60074 R6 2.04605 0.00012 0.00011 0.00027 0.00038 2.04643 R7 2.67240 -0.00049 -0.00026 -0.00069 -0.00096 2.67144 R8 2.53931 -0.00119 -0.00120 0.00187 0.00067 2.53998 R9 2.64462 0.00004 -0.00009 0.00050 0.00040 2.64502 R10 2.04508 -0.00025 0.00158 -0.00015 0.00144 2.04652 R11 2.58810 -0.00011 -0.00006 -0.00029 -0.00036 2.58774 R12 2.04394 0.00001 0.00001 -0.00002 -0.00002 2.04392 R13 2.04375 0.00008 0.00004 0.00037 0.00041 2.04416 R14 2.71296 0.00045 0.00005 0.00201 0.00206 2.71502 R15 2.05225 -0.00020 -0.00019 -0.00036 -0.00054 2.05171 R16 2.06333 -0.00013 -0.00008 -0.00042 -0.00051 2.06283 R17 2.06330 -0.00016 -0.00007 -0.00046 -0.00053 2.06277 R18 2.23413 -0.00121 0.00011 -0.00176 -0.00164 2.23249 R19 2.84928 -0.00030 0.00000 -0.00127 -0.00127 2.84801 R20 2.88356 -0.00001 -0.00003 0.00009 0.00005 2.88362 R21 2.06661 0.00004 0.00004 0.00005 0.00008 2.06669 R22 2.06976 0.00000 0.00000 0.00004 0.00004 2.06980 R23 2.05906 0.00003 0.00002 0.00004 0.00006 2.05913 R24 2.05997 0.00001 0.00002 -0.00002 0.00000 2.05997 R25 2.06061 -0.00001 0.00001 -0.00005 -0.00004 2.06057 A1 2.04520 0.00013 -0.00008 -0.00004 -0.00015 2.04504 A2 1.94262 -0.00001 0.00009 -0.00369 -0.00361 1.93901 A3 1.91702 0.00002 -0.00034 0.00500 0.00463 1.92165 A4 1.89562 -0.00036 -0.00014 -0.00557 -0.00572 1.88990 A5 1.93882 0.00026 0.00009 0.00689 0.00695 1.94578 A6 1.69240 -0.00007 0.00048 -0.00327 -0.00276 1.68964 A7 2.12316 0.00017 0.00036 0.00112 0.00150 2.12465 A8 2.07747 -0.00002 -0.00010 -0.00026 -0.00037 2.07710 A9 2.08159 -0.00015 -0.00026 -0.00087 -0.00114 2.08045 A10 2.06714 -0.00035 -0.00057 -0.00117 -0.00173 2.06540 A11 2.04271 0.00075 0.00113 0.00167 0.00280 2.04551 A12 2.17333 -0.00040 -0.00056 -0.00051 -0.00106 2.17227 A13 2.12812 0.00012 0.00026 -0.00025 0.00000 2.12813 A14 2.08847 0.00013 -0.00016 0.00281 0.00265 2.09112 A15 2.06653 -0.00025 -0.00010 -0.00253 -0.00263 2.06390 A16 2.09977 0.00022 0.00032 0.00081 0.00113 2.10090 A17 2.08018 -0.00031 -0.00043 -0.00178 -0.00221 2.07796 A18 2.10315 0.00009 0.00012 0.00096 0.00107 2.10423 A19 2.09889 -0.00028 -0.00031 -0.00089 -0.00120 2.09769 A20 2.08326 0.00018 0.00013 0.00075 0.00087 2.08413 A21 2.10088 0.00011 0.00018 0.00011 0.00029 2.10117 A22 2.08573 -0.00024 0.00029 -0.00111 -0.00082 2.08492 A23 1.83943 -0.00033 -0.00072 -0.00151 -0.00224 1.83719 A24 1.93521 -0.00027 -0.00046 -0.00163 -0.00210 1.93311 A25 1.93606 -0.00007 -0.00053 -0.00024 -0.00078 1.93528 A26 1.91130 0.00029 0.00059 0.00145 0.00203 1.91333 A27 1.91162 0.00019 0.00066 0.00066 0.00132 1.91294 A28 1.92811 0.00019 0.00046 0.00121 0.00167 1.92978 A29 2.07225 0.00023 0.00029 0.00060 0.00087 2.07312 A30 1.99440 -0.00085 -0.00010 -0.00447 -0.00459 1.98981 A31 2.21629 0.00062 -0.00020 0.00388 0.00367 2.21995 A32 1.96876 0.00000 0.00006 -0.00020 -0.00014 1.96862 A33 1.88868 0.00000 -0.00002 -0.00001 -0.00003 1.88865 A34 1.86547 -0.00011 0.00001 -0.00152 -0.00151 1.86396 A35 1.95146 0.00001 0.00002 0.00067 0.00068 1.95214 A36 1.93411 0.00009 0.00002 0.00085 0.00087 1.93498 A37 1.84935 -0.00001 -0.00010 0.00013 0.00003 1.84938 A38 1.94282 -0.00003 -0.00003 -0.00022 -0.00025 1.94257 A39 1.94129 -0.00001 -0.00000 -0.00007 -0.00007 1.94121 A40 1.90505 -0.00002 0.00005 -0.00029 -0.00024 1.90481 A41 1.89021 0.00003 -0.00004 0.00028 0.00024 1.89045 A42 1.89194 0.00002 0.00002 0.00014 0.00016 1.89210 A43 1.89119 0.00002 0.00001 0.00017 0.00018 1.89137 D1 -0.08159 0.00013 -0.00024 -0.00476 -0.00500 -0.08659 D2 3.10775 0.00013 -0.00037 -0.00436 -0.00473 3.10303 D3 2.11449 -0.00029 -0.00042 -0.01603 -0.01644 2.09805 D4 -0.97934 -0.00028 -0.00055 -0.01563 -0.01617 -0.99552 D5 -2.31504 -0.00037 0.00002 -0.01913 -0.01911 -2.33415 D6 0.87431 -0.00036 -0.00011 -0.01873 -0.01884 0.85547 D7 0.09816 -0.00012 0.00014 0.00547 0.00561 0.10377 D8 -3.06256 -0.00010 0.00018 0.00327 0.00345 -3.05911 D9 -2.12100 0.00013 0.00021 0.01563 0.01582 -2.10518 D10 1.00146 0.00014 0.00025 0.01343 0.01366 1.01513 D11 2.32107 0.00027 -0.00033 0.01904 0.01873 2.33979 D12 -0.83965 0.00028 -0.00029 0.01684 0.01656 -0.82309 D13 -0.20903 0.00003 0.00118 -0.00437 -0.00320 -0.21222 D14 2.91024 0.00000 -0.00150 -0.00384 -0.00535 2.90489 D15 2.06763 -0.00010 0.00103 -0.01173 -0.01069 2.05694 D16 -1.09628 -0.00013 -0.00165 -0.01120 -0.01284 -1.10912 D17 -2.20733 0.00005 0.00130 -0.00722 -0.00592 -2.21325 D18 0.91194 0.00002 -0.00138 -0.00669 -0.00808 0.90386 D19 0.01718 -0.00006 0.00004 0.00213 0.00217 0.01935 D20 -3.12525 -0.00002 0.00006 0.00198 0.00204 -3.12321 D21 3.11091 -0.00006 0.00018 0.00175 0.00192 3.11283 D22 -0.03153 -0.00003 0.00020 0.00160 0.00179 -0.02973 D23 0.03490 -0.00005 0.00024 -0.00017 0.00007 0.03497 D24 -3.11883 0.00006 -0.00030 0.00249 0.00219 -3.11664 D25 -3.10579 -0.00009 0.00022 -0.00001 0.00021 -3.10557 D26 0.02367 0.00002 -0.00032 0.00266 0.00233 0.02600 D27 -3.13172 0.00009 0.00006 0.00187 0.00193 -3.12979 D28 0.00898 0.00013 0.00008 0.00170 0.00179 0.01077 D29 -0.01767 0.00008 -0.00032 0.00103 0.00072 -0.01695 D30 3.10980 0.00009 -0.00011 0.00043 0.00032 3.11013 D31 3.13591 -0.00003 0.00022 -0.00163 -0.00141 3.13451 D32 -0.01980 -0.00002 0.00043 -0.00224 -0.00180 -0.02160 D33 -0.05097 0.00001 0.00010 -0.00377 -0.00367 -0.05464 D34 3.10994 -0.00000 0.00006 -0.00155 -0.00149 3.10845 D35 3.10493 0.00000 -0.00011 -0.00313 -0.00324 3.10169 D36 -0.01735 -0.00001 -0.00015 -0.00091 -0.00106 -0.01841 D37 3.10965 0.00008 -0.00123 0.02191 0.02068 3.13033 D38 -1.10693 0.00008 -0.00119 0.02190 0.02071 -1.08622 D39 1.04223 0.00009 -0.00131 0.02213 0.02082 1.06305 D40 -2.95462 0.00003 0.00152 -0.00086 0.00066 -2.95396 D41 -0.78627 0.00005 0.00157 -0.00016 0.00141 -0.78486 D42 1.19864 -0.00001 0.00145 -0.00076 0.00069 1.19933 D43 0.16247 -0.00002 -0.00142 -0.00035 -0.00177 0.16070 D44 2.33081 0.00001 -0.00138 0.00036 -0.00101 2.32980 D45 -1.96746 -0.00005 -0.00150 -0.00024 -0.00174 -1.96920 D46 -1.04451 0.00002 0.00010 -0.00028 -0.00018 -1.04470 D47 1.06515 0.00003 0.00003 -0.00012 -0.00010 1.06505 D48 -3.13221 0.00003 0.00007 -0.00014 -0.00007 -3.13228 D49 3.10523 0.00001 0.00007 -0.00062 -0.00055 3.10468 D50 -1.06830 0.00001 -0.00000 -0.00046 -0.00046 -1.06876 D51 1.01753 0.00001 0.00004 -0.00048 -0.00043 1.01709 D52 1.04628 -0.00005 0.00017 -0.00177 -0.00160 1.04468 D53 -3.12724 -0.00005 0.00010 -0.00161 -0.00151 -3.12875 D54 -1.04142 -0.00004 0.00014 -0.00163 -0.00149 -1.04291 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.046330 0.001800 NO RMS Displacement 0.010866 0.001200 NO Predicted change in Energy=-4.278013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073699 0.001145 -0.116382 2 6 0 0.151841 0.041897 1.328803 3 6 0 1.358697 0.011844 1.989612 4 6 0 2.543841 -0.036734 1.220509 5 6 0 2.519814 -0.013212 -0.178772 6 6 0 1.327366 0.038630 -0.850012 7 1 0 1.309319 0.087719 -1.930468 8 1 0 3.455919 -0.022841 -0.720495 9 1 0 3.505638 -0.084566 1.715972 10 8 0 1.324179 0.032181 3.333114 11 6 0 2.556341 0.017187 4.071848 12 1 0 2.263518 0.050369 5.116805 13 1 0 3.113601 -0.900842 3.876210 14 1 0 3.163496 0.892493 3.833678 15 1 0 -0.765479 0.052028 1.904255 16 6 0 -0.811633 -1.349333 -0.642935 17 8 0 -1.069632 -2.199264 0.135985 18 6 0 -1.211133 -1.292465 -2.095008 19 6 0 -2.216725 -2.375700 -2.474342 20 1 0 -1.811911 -3.371526 -2.296078 21 1 0 -3.140110 -2.274138 -1.903955 22 1 0 -2.456012 -2.285935 -3.534376 23 1 0 -1.594235 -0.289888 -2.305090 24 1 0 -0.290908 -1.392099 -2.680600 25 1 0 -0.628322 0.766754 -0.478847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447870 0.000000 3 C 2.467092 1.376254 0.000000 4 C 2.808971 2.395742 1.413664 0.000000 5 C 2.446953 2.807689 2.459819 1.399685 0.000000 6 C 1.453032 2.475704 2.839923 2.402613 1.369373 7 H 2.196626 3.459004 3.921125 3.386472 2.131648 8 H 3.435832 3.888541 3.426984 2.144662 1.081596 9 H 3.891410 3.378439 2.166455 1.082970 2.137054 10 O 3.669289 2.322010 1.344099 2.440374 3.710114 11 C 4.868782 3.647811 2.402100 2.851876 4.250885 12 H 5.673092 4.336843 3.255691 3.907338 5.302157 13 H 5.098566 4.018714 2.733484 2.850273 4.193250 14 H 5.093557 4.008488 2.726430 2.841846 4.163458 15 H 2.188556 1.082922 2.126270 3.380382 3.890553 16 C 1.698488 2.598376 3.673342 4.056421 3.619282 17 O 2.492528 2.817378 3.771169 4.348554 4.214501 18 C 2.690573 3.919274 4.998937 5.164237 4.385021 19 C 4.056527 5.091050 6.197652 6.464184 5.769383 20 H 4.436384 5.352340 6.314038 6.516118 5.875806 21 H 4.324453 5.162527 6.373762 6.861163 6.334254 22 H 4.828339 5.989174 7.095508 7.257160 6.417491 23 H 2.767155 4.045249 5.220662 5.442206 4.639307 24 H 2.940967 4.281085 5.148119 5.009139 4.007572 25 H 1.100168 2.098016 3.257518 3.687279 3.257169 6 7 8 9 10 6 C 0.000000 7 H 1.081721 0.000000 8 H 2.133376 2.466607 0.000000 9 H 3.368133 4.260285 2.437756 0.000000 10 O 4.183132 5.263896 4.580293 2.718003 0.000000 11 C 5.073021 6.130892 4.876206 2.541981 1.436724 12 H 6.039820 7.111677 5.958292 3.623083 2.015997 13 H 5.139107 6.160373 4.692308 2.342354 2.089861 14 H 5.102686 6.108274 4.654443 2.357198 2.091361 15 H 3.459214 4.360179 4.971430 4.277446 2.531541 16 C 2.558250 2.867281 4.469631 5.079656 4.720089 17 O 3.424319 3.893575 5.094211 5.282178 4.575075 18 C 3.125029 2.878309 5.028182 6.183083 6.135715 19 C 4.585632 4.335576 6.386769 7.453419 7.215430 20 H 4.855443 4.673556 6.437871 7.428120 7.287529 21 H 5.139848 5.037508 7.069407 7.878075 7.257814 22 H 5.188773 4.731223 6.927514 8.243388 8.174712 23 H 3.280385 2.951873 5.299652 6.497676 6.356902 24 H 2.831404 2.305057 4.444727 5.954263 6.387631 25 H 2.119586 2.514507 4.166879 4.757268 4.345446 11 12 13 14 15 11 C 0.000000 12 H 1.085717 0.000000 13 H 1.091600 1.779472 0.000000 14 H 1.091569 1.779198 1.794534 0.000000 15 H 3.966631 4.415349 4.454641 4.457117 0.000000 16 C 5.953134 6.677599 6.002606 6.392769 2.907597 17 O 5.792353 6.401508 5.759741 6.414926 2.878820 18 C 7.344328 8.117059 7.383233 7.685099 4.242685 19 C 8.447524 9.142423 8.421228 8.911733 5.212685 20 H 8.432999 9.125202 8.274181 8.972761 5.518925 21 H 8.567960 9.159345 8.625842 9.093043 5.054937 22 H 9.395887 10.127942 9.373145 9.796402 6.156515 23 H 7.614913 8.371532 7.793936 7.856112 4.303757 24 H 7.462471 8.330986 7.404308 7.719332 4.830281 25 H 5.604708 6.339343 5.979079 5.743828 2.491750 16 17 18 19 20 16 C 0.000000 17 O 1.181382 0.000000 18 C 1.507100 2.412392 0.000000 19 C 2.526215 2.856704 1.525945 0.000000 20 H 2.796909 2.800018 2.173444 1.089643 0.000000 21 H 2.804860 2.907549 2.172817 1.090090 1.766956 22 H 3.455667 3.924424 2.146738 1.090407 1.768263 23 H 2.120765 3.143210 1.093646 2.183289 3.089329 24 H 2.103583 3.031679 1.095289 2.172276 2.525754 25 H 2.130340 3.061051 2.681795 4.047226 4.672105 21 22 23 24 25 21 H 0.000000 22 H 1.768163 0.000000 23 H 2.547133 2.497600 0.000000 24 H 3.082064 2.493100 1.747724 0.000000 25 H 4.193690 4.689948 2.320483 3.101969 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.518253 0.303375 0.757955 2 6 0 0.635146 -0.571800 0.766200 3 6 0 1.830164 -0.199826 0.193800 4 6 0 1.922737 1.083123 -0.392644 5 6 0 0.854494 1.987208 -0.368033 6 6 0 -0.333660 1.639326 0.217159 7 1 0 -1.149147 2.348521 0.263471 8 1 0 0.985911 2.967702 -0.805310 9 1 0 2.844468 1.391566 -0.870242 10 8 0 2.834871 -1.091736 0.234593 11 6 0 4.108133 -0.748264 -0.335504 12 1 0 4.739803 -1.615146 -0.167306 13 1 0 4.015207 -0.564780 -1.407553 14 1 0 4.537548 0.120717 0.166487 15 1 0 0.540393 -1.561446 1.195552 16 6 0 -1.828818 -0.419953 -0.044588 17 8 0 -1.637421 -1.397321 -0.680027 18 6 0 -3.145945 0.277160 0.180266 19 6 0 -4.336573 -0.530147 -0.328821 20 1 0 -4.257511 -0.720175 -1.398849 21 1 0 -4.411904 -1.488757 0.184684 22 1 0 -5.253471 0.030824 -0.145526 23 1 0 -3.234516 0.504906 1.246262 24 1 0 -3.083420 1.244223 -0.330164 25 1 0 -0.977521 0.333090 1.757235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1916837 0.4768482 0.4185439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.2156371278 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.68D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000298 0.000044 -0.000359 Ang= 0.05 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= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1891 96. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1438 208. Error on total polarization charges = 0.01715 SCF Done: E(RB3LYP) = -539.251163699 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0043 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 0.001220219 0.002987345 0.001043838 2 6 -0.000361007 0.000022246 -0.000472368 3 6 0.000318233 -0.000265076 0.001587664 4 6 0.000513133 -0.000046208 0.000253472 5 6 0.000010603 -0.000173032 0.000190923 6 6 -0.000252956 -0.000533543 -0.000384982 7 1 0.000000770 0.000143962 0.000082805 8 1 0.000023201 0.000051714 -0.000021267 9 1 -0.000737006 0.000148950 -0.000331087 10 8 -0.000163935 -0.000038766 -0.001625708 11 6 0.000197849 -0.000110690 0.000083821 12 1 -0.000020049 -0.000038904 -0.000057744 13 1 0.000023057 0.000032873 0.000123291 14 1 -0.000026228 -0.000008431 -0.000108205 15 1 0.000000437 0.000138312 0.000053197 16 6 -0.001148848 -0.002665439 0.000195485 17 8 0.000477558 0.000751599 -0.000643100 18 6 0.000117584 0.000362255 -0.000102040 19 6 -0.000017508 -0.000026465 0.000033321 20 1 0.000030162 -0.000006111 -0.000029903 21 1 0.000012522 -0.000013454 -0.000000128 22 1 0.000011127 0.000002430 0.000003496 23 1 0.000036903 -0.000031891 0.000056288 24 1 0.000016746 0.000009984 0.000048876 25 1 -0.000282565 -0.000693660 0.000020054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987345 RMS 0.000625388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001646063 RMS 0.000281110 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 8 9 10 DE= -7.13D-05 DEPred=-4.28D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 7.4902D-01 2.0267D-01 Trust test= 1.67D+00 RLast= 6.76D-02 DXMaxT set to 4.45D-01 ITU= 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00398 0.00428 0.00567 0.00628 Eigenvalues --- 0.01647 0.01703 0.01764 0.01997 0.02097 Eigenvalues --- 0.02285 0.02772 0.02836 0.03289 0.04153 Eigenvalues --- 0.05261 0.05522 0.05760 0.06076 0.06108 Eigenvalues --- 0.07401 0.09546 0.09712 0.10395 0.12932 Eigenvalues --- 0.13396 0.15159 0.15976 0.15987 0.15998 Eigenvalues --- 0.15999 0.16001 0.16010 0.16045 0.16256 Eigenvalues --- 0.16663 0.18265 0.19431 0.21600 0.21934 Eigenvalues --- 0.22119 0.24666 0.24803 0.27164 0.29809 Eigenvalues --- 0.31290 0.31803 0.33292 0.33590 0.34173 Eigenvalues --- 0.34286 0.34579 0.34793 0.34833 0.34913 Eigenvalues --- 0.34936 0.35007 0.35175 0.35341 0.35700 Eigenvalues --- 0.35849 0.36163 0.39001 0.39617 0.47039 Eigenvalues --- 0.50627 0.54835 0.89005 1.09582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-4.68266790D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.07543102 RMS(Int)= 0.00247770 Iteration 2 RMS(Cart)= 0.00492850 RMS(Int)= 0.00035092 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.00035085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73608 -0.00044 -0.00316 -0.00760 -0.01046 2.72562 R2 2.74583 -0.00010 -0.00116 -0.00458 -0.00544 2.74039 R3 3.20968 0.00165 0.02227 0.06042 0.08269 3.29237 R4 2.07902 -0.00031 -0.00399 -0.00895 -0.01294 2.06608 R5 2.60074 0.00012 0.00270 0.00445 0.00715 2.60789 R6 2.04643 0.00002 0.00075 0.00110 0.00186 2.04828 R7 2.67144 -0.00015 -0.00192 -0.00309 -0.00532 2.66612 R8 2.53998 -0.00158 0.00134 0.00475 0.00609 2.54607 R9 2.64502 -0.00007 0.00081 0.00144 0.00193 2.64695 R10 2.04652 -0.00081 0.00288 0.00387 0.00674 2.05326 R11 2.58774 0.00007 -0.00071 -0.00061 -0.00133 2.58641 R12 2.04392 0.00004 -0.00003 0.00001 -0.00002 2.04390 R13 2.04416 -0.00007 0.00082 0.00092 0.00174 2.04590 R14 2.71502 0.00016 0.00412 0.00693 0.01105 2.72606 R15 2.05171 -0.00005 -0.00108 -0.00152 -0.00261 2.04910 R16 2.06283 -0.00005 -0.00101 -0.00190 -0.00291 2.05991 R17 2.06277 0.00001 -0.00106 -0.00116 -0.00222 2.06054 R18 2.23249 -0.00107 -0.00329 -0.00825 -0.01154 2.22095 R19 2.84801 -0.00006 -0.00254 -0.00436 -0.00690 2.84110 R20 2.88362 0.00000 0.00011 0.00049 0.00060 2.88422 R21 2.06669 -0.00005 0.00017 -0.00036 -0.00019 2.06650 R22 2.06980 -0.00001 0.00008 -0.00002 0.00006 2.06986 R23 2.05913 0.00000 0.00013 0.00012 0.00025 2.05937 R24 2.05997 -0.00000 0.00001 -0.00005 -0.00004 2.05993 R25 2.06057 -0.00001 -0.00009 -0.00019 -0.00027 2.06030 A1 2.04504 0.00030 -0.00030 0.00128 -0.00062 2.04442 A2 1.93901 0.00010 -0.00723 -0.01595 -0.02412 1.91489 A3 1.92165 -0.00006 0.00926 0.02297 0.03084 1.95249 A4 1.88990 -0.00062 -0.01145 -0.03268 -0.04467 1.84523 A5 1.94578 0.00022 0.01390 0.03415 0.04670 1.99247 A6 1.68964 -0.00002 -0.00552 -0.01405 -0.01831 1.67134 A7 2.12465 -0.00013 0.00300 0.00357 0.00718 2.13183 A8 2.07710 0.00011 -0.00074 -0.00013 -0.00118 2.07592 A9 2.08045 0.00001 -0.00228 -0.00380 -0.00640 2.07404 A10 2.06540 -0.00002 -0.00347 -0.00530 -0.00877 2.05664 A11 2.04551 -0.00006 0.00560 0.00743 0.01302 2.05854 A12 2.17227 0.00008 -0.00213 -0.00214 -0.00427 2.16800 A13 2.12813 0.00008 0.00001 -0.00064 -0.00094 2.12719 A14 2.09112 -0.00009 0.00529 0.00942 0.01487 2.10598 A15 2.06390 0.00001 -0.00526 -0.00885 -0.01396 2.04994 A16 2.10090 -0.00003 0.00227 0.00356 0.00583 2.10673 A17 2.07796 0.00001 -0.00443 -0.00684 -0.01127 2.06669 A18 2.10423 0.00001 0.00215 0.00325 0.00539 2.10962 A19 2.09769 -0.00019 -0.00240 -0.00486 -0.00666 2.09103 A20 2.08413 0.00011 0.00174 0.00353 0.00492 2.08905 A21 2.10117 0.00008 0.00058 0.00115 0.00138 2.10255 A22 2.08492 -0.00000 -0.00164 -0.00306 -0.00470 2.08021 A23 1.83719 -0.00007 -0.00447 -0.00765 -0.01218 1.82501 A24 1.93311 0.00018 -0.00420 -0.00267 -0.00690 1.92620 A25 1.93528 -0.00013 -0.00156 -0.00602 -0.00763 1.92766 A26 1.91333 -0.00006 0.00407 0.00443 0.00844 1.92178 A27 1.91294 0.00009 0.00264 0.00574 0.00832 1.92126 A28 1.92978 0.00000 0.00333 0.00577 0.00907 1.93885 A29 2.07312 0.00013 0.00174 0.00325 0.00498 2.07810 A30 1.98981 -0.00061 -0.00917 -0.02088 -0.03006 1.95976 A31 2.21995 0.00048 0.00733 0.01757 0.02489 2.24484 A32 1.96862 0.00000 -0.00027 -0.00079 -0.00106 1.96756 A33 1.88865 -0.00003 -0.00007 -0.00119 -0.00126 1.88739 A34 1.86396 -0.00003 -0.00302 -0.00565 -0.00867 1.85529 A35 1.95214 0.00003 0.00136 0.00309 0.00444 1.95658 A36 1.93498 0.00003 0.00174 0.00370 0.00542 1.94040 A37 1.84938 -0.00000 0.00006 0.00047 0.00050 1.84988 A38 1.94257 0.00000 -0.00050 -0.00074 -0.00125 1.94132 A39 1.94121 -0.00001 -0.00014 -0.00021 -0.00036 1.94086 A40 1.90481 -0.00001 -0.00048 -0.00118 -0.00166 1.90315 A41 1.89045 0.00001 0.00049 0.00116 0.00165 1.89210 A42 1.89210 -0.00000 0.00032 0.00041 0.00073 1.89283 A43 1.89137 0.00001 0.00036 0.00063 0.00099 1.89236 D1 -0.08659 0.00011 -0.00999 -0.02949 -0.03940 -0.12599 D2 3.10303 0.00018 -0.00945 -0.02073 -0.03007 3.07295 D3 2.09805 -0.00041 -0.03289 -0.08852 -0.12136 1.97669 D4 -0.99552 -0.00034 -0.03235 -0.07976 -0.11204 -1.10756 D5 -2.33415 -0.00041 -0.03822 -0.10129 -0.13986 -2.47401 D6 0.85547 -0.00033 -0.03769 -0.09253 -0.13053 0.72494 D7 0.10377 -0.00012 0.01122 0.02732 0.03824 0.14201 D8 -3.05911 -0.00009 0.00689 0.01737 0.02399 -3.03512 D9 -2.10518 0.00005 0.03165 0.07714 0.10821 -1.99697 D10 1.01513 0.00007 0.02733 0.06719 0.09396 1.10909 D11 2.33979 0.00027 0.03745 0.09442 0.13267 2.47246 D12 -0.82309 0.00030 0.03313 0.08447 0.11842 -0.70467 D13 -0.21222 -0.00009 -0.00640 -0.05984 -0.06700 -0.27923 D14 2.90489 -0.00004 -0.01071 -0.06179 -0.07319 2.83170 D15 2.05694 -0.00010 -0.02137 -0.09573 -0.11656 1.94038 D16 -1.10912 -0.00006 -0.02568 -0.09769 -0.12275 -1.23188 D17 -2.21325 -0.00005 -0.01184 -0.07380 -0.08553 -2.29878 D18 0.90386 -0.00000 -0.01615 -0.07576 -0.09172 0.81215 D19 0.01935 -0.00003 0.00435 0.01582 0.02011 0.03946 D20 -3.12321 -0.00002 0.00408 0.01156 0.01561 -3.10760 D21 3.11283 -0.00010 0.00385 0.00715 0.01093 3.12376 D22 -0.02973 -0.00009 0.00359 0.00289 0.00643 -0.02330 D23 0.03497 -0.00006 0.00014 0.00015 0.00033 0.03530 D24 -3.11664 -0.00004 0.00439 -0.00759 -0.00315 -3.11978 D25 -3.10557 -0.00007 0.00042 0.00474 0.00513 -3.10045 D26 0.02600 -0.00005 0.00467 -0.00300 0.00165 0.02765 D27 -3.12979 -0.00007 0.00385 0.00255 0.00639 -3.12340 D28 0.01077 -0.00006 0.00357 -0.00201 0.00158 0.01235 D29 -0.01695 0.00006 0.00144 -0.00154 -0.00003 -0.01698 D30 3.11013 0.00005 0.00064 -0.00470 -0.00399 3.10613 D31 3.13451 0.00004 -0.00281 0.00598 0.00319 3.13770 D32 -0.02160 0.00003 -0.00361 0.00281 -0.00078 -0.02238 D33 -0.05464 0.00005 -0.00734 -0.01276 -0.02007 -0.07471 D34 3.10845 0.00002 -0.00298 -0.00274 -0.00575 3.10270 D35 3.10169 0.00006 -0.00647 -0.00946 -0.01586 3.08582 D36 -0.01841 0.00004 -0.00212 0.00056 -0.00155 -0.01995 D37 3.13033 -0.00009 0.04135 -0.03518 0.00618 3.13651 D38 -1.08622 -0.00011 0.04142 -0.03572 0.00572 -1.08051 D39 1.06305 -0.00008 0.04164 -0.03444 0.00718 1.07022 D40 -2.95396 -0.00001 0.00132 0.00516 0.00651 -2.94745 D41 -0.78486 0.00001 0.00283 0.00770 0.01056 -0.77430 D42 1.19933 -0.00003 0.00138 0.00490 0.00631 1.20564 D43 0.16070 0.00003 -0.00354 0.00270 -0.00086 0.15984 D44 2.32980 0.00005 -0.00203 0.00525 0.00318 2.33298 D45 -1.96920 0.00002 -0.00347 0.00244 -0.00107 -1.97026 D46 -1.04470 -0.00001 -0.00037 -0.00212 -0.00248 -1.04717 D47 1.06505 0.00000 -0.00019 -0.00129 -0.00148 1.06358 D48 -3.13228 -0.00000 -0.00014 -0.00141 -0.00154 -3.13382 D49 3.10468 0.00001 -0.00110 -0.00228 -0.00337 3.10131 D50 -1.06876 0.00002 -0.00092 -0.00145 -0.00237 -1.07113 D51 1.01709 0.00002 -0.00087 -0.00157 -0.00243 1.01466 D52 1.04468 -0.00003 -0.00320 -0.00729 -0.01050 1.03418 D53 -3.12875 -0.00002 -0.00302 -0.00646 -0.00950 -3.13825 D54 -1.04291 -0.00002 -0.00297 -0.00658 -0.00956 -1.05247 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.315986 0.001800 NO RMS Displacement 0.076932 0.001200 NO Predicted change in Energy=-2.794471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079211 0.089640 -0.147625 2 6 0 0.144999 0.142039 1.292254 3 6 0 1.338858 0.040009 1.976940 4 6 0 2.524648 -0.071220 1.220615 5 6 0 2.514804 -0.037829 -0.179659 6 6 0 1.338028 0.085658 -0.867557 7 1 0 1.337868 0.147196 -1.948448 8 1 0 3.459956 -0.094400 -0.702450 9 1 0 3.487981 -0.174429 1.712449 10 8 0 1.298116 0.059457 3.323506 11 6 0 2.532254 -0.022604 4.065921 12 1 0 2.228065 0.017906 5.105930 13 1 0 3.037008 -0.966462 3.859561 14 1 0 3.175435 0.825884 3.830666 15 1 0 -0.777378 0.211399 1.857284 16 6 0 -0.754109 -1.357075 -0.645633 17 8 0 -0.902419 -2.226607 0.131023 18 6 0 -1.232823 -1.278103 -2.068639 19 6 0 -2.189450 -2.410241 -2.432792 20 1 0 -1.713212 -3.383118 -2.313154 21 1 0 -3.084049 -2.386012 -1.810416 22 1 0 -2.491349 -2.299610 -3.474565 23 1 0 -1.683128 -0.293478 -2.222206 24 1 0 -0.335624 -1.300823 -2.696532 25 1 0 -0.662517 0.786530 -0.547044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442333 0.000000 3 C 2.470415 1.380037 0.000000 4 C 2.806798 2.390259 1.410850 0.000000 5 C 2.439137 2.795507 2.457607 1.400707 0.000000 6 C 1.450152 2.468053 2.844864 2.406894 1.368669 7 H 2.197839 3.453276 3.926852 3.391034 2.132611 8 H 3.430910 3.876040 3.419979 2.138578 1.081583 9 H 3.892213 3.384116 2.175930 1.086537 2.132090 10 O 3.679048 2.337195 1.347323 2.437952 3.709712 11 C 4.876883 3.663239 2.406648 2.845732 4.245644 12 H 5.676492 4.347263 3.252961 3.897638 5.293655 13 H 5.091312 4.022879 2.727812 2.833374 4.177362 14 H 5.094650 4.011822 2.725236 2.835611 4.155135 15 H 2.183627 1.083905 2.126534 3.374700 3.879397 16 C 1.742246 2.609817 3.634590 3.985793 3.555747 17 O 2.531056 2.838315 3.683515 4.192576 4.069974 18 C 2.698602 3.900103 4.971687 5.137543 4.376213 19 C 4.076545 5.083283 6.156170 6.406334 5.730180 20 H 4.467924 5.373886 6.279955 6.435499 5.798179 21 H 4.347406 5.142408 6.308070 6.782543 6.286532 22 H 4.835786 5.969468 7.061389 7.222926 6.405750 23 H 2.748909 3.985367 5.184249 5.441304 4.675466 24 H 2.932985 4.268872 5.142282 5.003710 4.006837 25 H 1.093321 2.109614 3.306553 3.744112 3.303016 6 7 8 9 10 6 C 0.000000 7 H 1.082642 0.000000 8 H 2.135945 2.472679 0.000000 9 H 3.368438 4.257769 2.416387 0.000000 10 O 4.191335 5.272835 4.572259 2.728684 0.000000 11 C 5.077116 6.134169 4.858307 2.544660 1.442571 12 H 6.039810 7.111499 5.938640 3.624926 2.010862 13 H 5.132167 6.153071 4.663831 2.332549 2.088926 14 H 5.098755 6.102084 4.634330 2.363293 2.090203 15 H 3.451886 4.354536 4.959915 4.285222 2.545697 16 C 2.551033 2.887305 4.399537 4.995451 4.687457 17 O 3.370955 3.870146 4.926591 5.097839 4.501155 18 C 3.148288 2.941832 5.028897 6.148229 6.104912 19 C 4.595931 4.383725 6.346101 7.376660 7.169205 20 H 4.840684 4.680301 6.338115 7.318031 7.258881 21 H 5.152951 5.097994 7.021615 7.777741 7.179195 22 H 5.210578 4.793620 6.925721 8.195969 8.132590 23 H 3.332597 3.065216 5.366619 6.498926 6.306132 24 H 2.840526 2.336014 4.454015 5.943722 6.384381 25 H 2.143859 2.524722 4.218409 4.822384 4.399305 11 12 13 14 15 11 C 0.000000 12 H 1.084339 0.000000 13 H 1.090060 1.782359 0.000000 14 H 1.090393 1.782312 1.797916 0.000000 15 H 3.985788 4.429879 4.466096 4.460556 0.000000 16 C 5.897435 6.623021 5.901010 6.343806 2.953853 17 O 5.669042 6.291858 5.568577 6.295550 2.989898 18 C 7.306498 8.070429 7.312464 7.659067 4.223614 19 C 8.380250 9.068775 8.306267 8.859199 5.222231 20 H 8.367177 9.063302 8.155196 8.908484 5.584702 21 H 8.465217 9.046171 8.463516 9.017717 5.051663 22 H 9.342392 10.063232 9.280594 9.759485 6.137709 23 H 7.575181 8.312398 7.727902 7.841929 4.209218 24 H 7.455826 8.318050 7.380298 7.710689 4.818630 25 H 5.669278 6.395496 6.014785 5.822008 2.474826 16 17 18 19 20 16 C 0.000000 17 O 1.175277 0.000000 18 C 1.503446 2.418127 0.000000 19 C 2.522559 2.874599 1.526263 0.000000 20 H 2.793807 2.822924 2.172936 1.089773 0.000000 21 H 2.800723 2.924740 2.172827 1.090067 1.768095 22 H 3.450976 3.940849 2.145691 1.090263 1.768718 23 H 2.116577 3.143912 1.093546 2.186640 3.091125 24 H 2.093915 3.028762 1.095323 2.176474 2.526001 25 H 2.147825 3.097793 2.627395 4.013342 4.648555 21 22 23 24 25 21 H 0.000000 22 H 1.768658 0.000000 23 H 2.551637 2.499238 0.000000 24 H 3.084911 2.500012 1.747997 0.000000 25 H 4.186280 4.630255 2.239247 3.014000 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.518485 0.354955 0.828922 2 6 0 0.632398 -0.513768 0.862305 3 6 0 1.812877 -0.193530 0.223228 4 6 0 1.887594 1.050539 -0.437989 5 6 0 0.824374 1.962273 -0.421137 6 6 0 -0.342396 1.663354 0.228900 7 1 0 -1.148312 2.385100 0.270060 8 1 0 0.954375 2.913716 -0.918811 9 1 0 2.787771 1.340610 -0.972876 10 8 0 2.821509 -1.085242 0.276051 11 6 0 4.075091 -0.768112 -0.363457 12 1 0 4.704295 -1.630404 -0.172812 13 1 0 3.931574 -0.638727 -1.436254 14 1 0 4.516038 0.123277 0.083698 15 1 0 0.551487 -1.472637 1.361177 16 6 0 -1.803802 -0.406477 -0.067516 17 8 0 -1.552834 -1.324116 -0.757611 18 6 0 -3.141378 0.222175 0.208232 19 6 0 -4.303348 -0.594380 -0.350822 20 1 0 -4.223347 -0.705620 -1.431947 21 1 0 -4.337786 -1.588118 0.095882 22 1 0 -5.239049 -0.082421 -0.124914 23 1 0 -3.228831 0.377023 1.287221 24 1 0 -3.109201 1.221775 -0.238419 25 1 0 -1.045965 0.369109 1.786479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1558116 0.4817704 0.4267906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 679.1020642982 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.81D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 0.004583 0.000549 -0.002520 Ang= 0.60 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= 10887075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1890 98. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1902 1869. Error on total polarization charges = 0.01733 SCF Done: E(RB3LYP) = -539.251539045 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0043 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 0.004255846 0.002737374 0.003132292 2 6 -0.001925027 0.000979377 0.003968795 3 6 0.000310800 -0.000639743 0.001824193 4 6 0.004126405 -0.000630527 -0.001623284 5 6 0.002036099 -0.000145834 0.001914043 6 6 -0.002508734 -0.001297650 -0.001846315 7 1 -0.000185034 -0.000203914 0.000669257 8 1 -0.000348349 0.000286693 -0.000950940 9 1 -0.003640001 0.000374859 -0.000223362 10 8 -0.000220803 0.000031592 -0.004445213 11 6 -0.004425835 0.000416305 -0.002438202 12 1 0.000985979 -0.000098061 0.001085822 13 1 0.000967553 -0.000237974 0.000587315 14 1 0.000936488 0.000022148 0.000409967 15 1 0.000267794 -0.000050173 -0.000229749 16 6 -0.001338983 -0.001739792 0.000093860 17 8 0.001018227 -0.000253421 -0.000286399 18 6 -0.000165028 0.000444629 -0.001238018 19 6 0.000313343 -0.000233929 0.000203543 20 1 -0.000206099 0.000063788 -0.000092453 21 1 -0.000062399 0.000016248 -0.000144114 22 1 -0.000017979 0.000004072 -0.000015652 23 1 -0.000125001 -0.000596661 0.000131388 24 1 -0.000043469 0.000032435 -0.000151078 25 1 -0.000005794 0.000718159 -0.000335696 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445213 RMS 0.001520040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004726166 RMS 0.001006904 Search for a local minimum. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -3.75D-04 DEPred=-2.79D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 7.4902D-01 1.3211D+00 Trust test= 1.34D+00 RLast= 4.40D-01 DXMaxT set to 7.49D-01 ITU= 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00424 0.00460 0.00576 0.00670 Eigenvalues --- 0.01650 0.01719 0.01772 0.02003 0.02120 Eigenvalues --- 0.02299 0.02780 0.02850 0.03121 0.04138 Eigenvalues --- 0.05234 0.05531 0.05775 0.06105 0.06293 Eigenvalues --- 0.07729 0.09578 0.09792 0.10496 0.12626 Eigenvalues --- 0.13194 0.15676 0.15968 0.15994 0.15999 Eigenvalues --- 0.16002 0.16003 0.16009 0.16165 0.16356 Eigenvalues --- 0.16665 0.17926 0.20094 0.21881 0.22114 Eigenvalues --- 0.23266 0.24817 0.25476 0.27798 0.29810 Eigenvalues --- 0.31371 0.32590 0.33218 0.33589 0.34174 Eigenvalues --- 0.34285 0.34610 0.34805 0.34837 0.34913 Eigenvalues --- 0.34937 0.35008 0.35207 0.35483 0.35710 Eigenvalues --- 0.35851 0.36628 0.39084 0.39919 0.48169 Eigenvalues --- 0.52474 0.57260 1.07420 1.37346 RFO step: Lambda=-5.16488457D-04 EMin= 4.90314631D-04 Quartic linear search produced a step of 0.43202. Iteration 1 RMS(Cart)= 0.11953995 RMS(Int)= 0.00633113 Iteration 2 RMS(Cart)= 0.01064995 RMS(Int)= 0.00082500 Iteration 3 RMS(Cart)= 0.00007198 RMS(Int)= 0.00082433 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72562 -0.00052 -0.00452 -0.00988 -0.01363 2.71199 R2 2.74039 -0.00088 -0.00235 -0.00934 -0.01091 2.72948 R3 3.29237 0.00262 0.03572 0.08821 0.12393 3.41630 R4 2.06608 0.00058 -0.00559 -0.01083 -0.01642 2.04966 R5 2.60789 -0.00246 0.00309 0.00358 0.00670 2.61459 R6 2.04828 -0.00035 0.00080 0.00094 0.00174 2.05003 R7 2.66612 0.00149 -0.00230 -0.00115 -0.00425 2.66188 R8 2.54607 -0.00473 0.00263 0.01160 0.01423 2.56031 R9 2.64695 -0.00063 0.00083 0.00187 0.00191 2.64886 R10 2.05326 -0.00336 0.00291 -0.00093 0.00198 2.05524 R11 2.58641 0.00119 -0.00057 0.00036 -0.00024 2.58617 R12 2.04390 0.00014 -0.00001 -0.00011 -0.00012 2.04377 R13 2.04590 -0.00068 0.00075 0.00098 0.00173 2.04763 R14 2.72606 -0.00152 0.00477 0.00561 0.01039 2.73645 R15 2.04910 0.00077 -0.00113 -0.00025 -0.00138 2.04773 R16 2.05991 0.00053 -0.00126 -0.00155 -0.00281 2.05711 R17 2.06054 0.00048 -0.00096 -0.00107 -0.00203 2.05852 R18 2.22095 -0.00013 -0.00498 -0.01092 -0.01590 2.20505 R19 2.84110 0.00133 -0.00298 -0.00355 -0.00653 2.83457 R20 2.88422 0.00011 0.00026 0.00118 0.00144 2.88566 R21 2.06650 -0.00051 -0.00008 -0.00114 -0.00122 2.06528 R22 2.06986 0.00006 0.00003 0.00018 0.00021 2.07007 R23 2.05937 -0.00015 0.00011 -0.00019 -0.00008 2.05929 R24 2.05993 -0.00004 -0.00002 -0.00016 -0.00018 2.05975 R25 2.06030 0.00002 -0.00012 -0.00019 -0.00031 2.05999 A1 2.04442 0.00187 -0.00027 0.00361 -0.00035 2.04407 A2 1.91489 0.00056 -0.01042 -0.02181 -0.03418 1.88071 A3 1.95249 -0.00077 0.01332 0.02899 0.03903 1.99152 A4 1.84523 -0.00254 -0.01930 -0.05023 -0.07063 1.77460 A5 1.99247 -0.00041 0.02017 0.03708 0.05381 2.04628 A6 1.67134 0.00100 -0.00791 -0.01220 -0.01731 1.65403 A7 2.13183 -0.00216 0.00310 0.00080 0.00553 2.13736 A8 2.07592 0.00103 -0.00051 0.00144 0.00010 2.07602 A9 2.07404 0.00112 -0.00277 -0.00225 -0.00585 2.06820 A10 2.05664 0.00186 -0.00379 -0.00302 -0.00675 2.04988 A11 2.05854 -0.00378 0.00563 0.00239 0.00798 2.06651 A12 2.16800 0.00193 -0.00185 0.00060 -0.00129 2.16671 A13 2.12719 -0.00018 -0.00041 -0.00270 -0.00382 2.12337 A14 2.10598 -0.00141 0.00642 0.01129 0.01807 2.12406 A15 2.04994 0.00159 -0.00603 -0.00860 -0.01427 2.03567 A16 2.10673 -0.00135 0.00252 0.00248 0.00506 2.11179 A17 2.06669 0.00171 -0.00487 -0.00486 -0.00977 2.05692 A18 2.10962 -0.00036 0.00233 0.00235 0.00463 2.11425 A19 2.09103 0.00001 -0.00288 -0.00426 -0.00554 2.08549 A20 2.08905 -0.00017 0.00213 0.00298 0.00424 2.09329 A21 2.10255 0.00017 0.00060 0.00098 0.00070 2.10325 A22 2.08021 0.00074 -0.00203 -0.00387 -0.00590 2.07431 A23 1.82501 0.00152 -0.00526 -0.00380 -0.00911 1.81590 A24 1.92620 0.00103 -0.00298 -0.00506 -0.00810 1.91811 A25 1.92766 0.00083 -0.00330 -0.00300 -0.00634 1.92131 A26 1.92178 -0.00115 0.00365 0.00447 0.00806 1.92983 A27 1.92126 -0.00101 0.00360 0.00294 0.00648 1.92774 A28 1.93885 -0.00108 0.00392 0.00402 0.00790 1.94675 A29 2.07810 -0.00050 0.00215 0.00216 0.00424 2.08233 A30 1.95976 0.00067 -0.01298 -0.02510 -0.03815 1.92160 A31 2.24484 -0.00015 0.01075 0.02366 0.03434 2.27919 A32 1.96756 0.00009 -0.00046 -0.00102 -0.00148 1.96608 A33 1.88739 0.00004 -0.00054 0.00044 -0.00010 1.88728 A34 1.85529 0.00008 -0.00375 -0.00824 -0.01197 1.84332 A35 1.95658 -0.00016 0.00192 0.00262 0.00452 1.96110 A36 1.94040 -0.00014 0.00234 0.00445 0.00676 1.94716 A37 1.84988 0.00011 0.00021 0.00128 0.00144 1.85132 A38 1.94132 0.00025 -0.00054 0.00025 -0.00029 1.94103 A39 1.94086 0.00008 -0.00015 0.00020 0.00004 1.94090 A40 1.90315 -0.00008 -0.00072 -0.00255 -0.00327 1.89988 A41 1.89210 -0.00009 0.00071 0.00171 0.00242 1.89452 A42 1.89283 -0.00009 0.00032 0.00047 0.00078 1.89361 A43 1.89236 -0.00008 0.00043 -0.00004 0.00038 1.89274 D1 -0.12599 0.00032 -0.01702 -0.02579 -0.04265 -0.16864 D2 3.07295 0.00051 -0.01299 -0.02544 -0.03822 3.03473 D3 1.97669 -0.00128 -0.05243 -0.10773 -0.16000 1.81669 D4 -1.10756 -0.00109 -0.04840 -0.10738 -0.15557 -1.26313 D5 -2.47401 -0.00018 -0.06042 -0.11941 -0.18044 -2.65445 D6 0.72494 0.00001 -0.05639 -0.11906 -0.17601 0.54892 D7 0.14201 -0.00028 0.01652 0.02527 0.04136 0.18337 D8 -3.03512 -0.00014 0.01037 0.01554 0.02546 -3.00966 D9 -1.99697 -0.00024 0.04675 0.09089 0.13637 -1.86060 D10 1.10909 -0.00010 0.04059 0.08116 0.12047 1.22955 D11 2.47246 0.00011 0.05731 0.11697 0.17603 2.64849 D12 -0.70467 0.00025 0.05116 0.10724 0.16013 -0.54454 D13 -0.27923 -0.00094 -0.02895 -0.11109 -0.14179 -0.42102 D14 2.83170 -0.00042 -0.03162 -0.08816 -0.12179 2.70991 D15 1.94038 0.00003 -0.05036 -0.15358 -0.20236 1.73802 D16 -1.23188 0.00054 -0.05303 -0.13065 -0.18235 -1.41423 D17 -2.29878 -0.00070 -0.03695 -0.13132 -0.16773 -2.46651 D18 0.81215 -0.00018 -0.03962 -0.10839 -0.14772 0.66443 D19 0.03946 -0.00014 0.00869 0.01174 0.02040 0.05985 D20 -3.10760 -0.00015 0.00674 0.00654 0.01327 -3.09433 D21 3.12376 -0.00034 0.00472 0.01151 0.01617 3.13993 D22 -0.02330 -0.00034 0.00278 0.00631 0.00905 -0.01425 D23 0.03530 -0.00013 0.00014 0.00244 0.00264 0.03795 D24 -3.11978 -0.00004 -0.00136 0.00218 0.00086 -3.11892 D25 -3.10045 -0.00011 0.00221 0.00799 0.01019 -3.09026 D26 0.02765 -0.00002 0.00071 0.00773 0.00841 0.03606 D27 -3.12340 0.00003 0.00276 0.00976 0.01253 -3.11087 D28 0.01235 0.00003 0.00068 0.00419 0.00487 0.01722 D29 -0.01698 0.00005 -0.00001 -0.00212 -0.00208 -0.01906 D30 3.10613 0.00005 -0.00173 -0.00461 -0.00629 3.09984 D31 3.13770 -0.00001 0.00138 -0.00201 -0.00062 3.13707 D32 -0.02238 -0.00002 -0.00034 -0.00450 -0.00483 -0.02721 D33 -0.07471 0.00031 -0.00867 -0.01204 -0.02072 -0.09543 D34 3.10270 0.00017 -0.00248 -0.00228 -0.00481 3.09790 D35 3.08582 0.00029 -0.00685 -0.00941 -0.01622 3.06960 D36 -0.01995 0.00015 -0.00067 0.00036 -0.00030 -0.02025 D37 3.13651 -0.00005 0.00267 0.04236 0.04502 -3.10166 D38 -1.08051 -0.00004 0.00247 0.04297 0.04546 -1.03505 D39 1.07022 -0.00013 0.00310 0.04253 0.04561 1.11583 D40 -2.94745 -0.00042 0.00281 -0.03232 -0.02960 -2.97704 D41 -0.77430 -0.00053 0.00456 -0.02933 -0.02489 -0.79919 D42 1.20564 -0.00035 0.00273 -0.03165 -0.02904 1.17660 D43 0.15984 0.00015 -0.00037 -0.00727 -0.00753 0.15231 D44 2.33298 0.00004 0.00137 -0.00429 -0.00282 2.33017 D45 -1.97026 0.00022 -0.00046 -0.00660 -0.00697 -1.97723 D46 -1.04717 -0.00004 -0.00107 0.00333 0.00226 -1.04491 D47 1.06358 0.00007 -0.00064 0.00580 0.00517 1.06875 D48 -3.13382 -0.00003 -0.00067 0.00423 0.00358 -3.13025 D49 3.10131 -0.00004 -0.00146 0.00154 0.00010 3.10141 D50 -1.07113 0.00006 -0.00102 0.00402 0.00300 -1.06812 D51 1.01466 -0.00003 -0.00105 0.00245 0.00141 1.01607 D52 1.03418 0.00003 -0.00453 -0.00480 -0.00936 1.02483 D53 -3.13825 0.00014 -0.00410 -0.00233 -0.00645 3.13849 D54 -1.05247 0.00004 -0.00413 -0.00389 -0.00804 -1.06051 Item Value Threshold Converged? Maximum Force 0.004726 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.517747 0.001800 NO RMS Displacement 0.123281 0.001200 NO Predicted change in Energy=-4.680874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101876 0.217836 -0.198612 2 6 0 0.148961 0.282508 1.234279 3 6 0 1.315711 0.077121 1.948988 4 6 0 2.499314 -0.130627 1.214080 5 6 0 2.512793 -0.086457 -0.186877 6 6 0 1.364357 0.139847 -0.895954 7 1 0 1.390510 0.212575 -1.976752 8 1 0 3.462815 -0.215497 -0.687365 9 1 0 3.451189 -0.319449 1.705124 10 8 0 1.255414 0.102397 3.302265 11 6 0 2.477196 -0.072982 4.059490 12 1 0 2.151208 -0.053876 5.092727 13 1 0 2.927860 -1.034088 3.818304 14 1 0 3.161757 0.750802 3.861061 15 1 0 -0.772911 0.442719 1.783221 16 6 0 -0.665744 -1.354118 -0.654643 17 8 0 -0.628439 -2.246931 0.095730 18 6 0 -1.284968 -1.249389 -2.016835 19 6 0 -2.144723 -2.461909 -2.366731 20 1 0 -1.556670 -3.379258 -2.353527 21 1 0 -2.974284 -2.571760 -1.668303 22 1 0 -2.552814 -2.327127 -3.368533 23 1 0 -1.847295 -0.313435 -2.063804 24 1 0 -0.447348 -1.135234 -2.713495 25 1 0 -0.674595 0.830035 -0.644410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435123 0.000000 3 C 2.470907 1.383582 0.000000 4 C 2.804432 2.386472 1.408604 0.000000 5 C 2.430073 2.782718 2.453911 1.401718 0.000000 6 C 1.444378 2.456712 2.846049 2.411126 1.368542 7 H 2.195993 3.443407 3.928788 3.395385 2.133680 8 H 3.423823 3.862946 3.412629 2.133314 1.081518 9 H 3.889831 3.389507 2.185636 1.087586 2.124744 10 O 3.687834 2.352285 1.354855 2.441741 3.713593 11 C 4.884481 3.678161 2.413669 2.846080 4.246538 12 H 5.680833 4.360019 3.255505 3.894993 5.292072 13 H 5.068444 4.016577 2.707056 2.789602 4.136637 14 H 5.111543 4.024453 2.741852 2.867447 4.184251 15 H 2.177954 1.084828 2.126848 3.370475 3.867449 16 C 1.807829 2.628748 3.571205 3.873842 3.453820 17 O 2.587484 2.880747 3.551831 3.938565 3.822938 18 C 2.716987 3.869444 4.924521 5.100121 4.373116 19 C 4.114484 5.075439 6.086601 6.310639 5.664538 20 H 4.509270 5.402782 6.221637 6.303367 5.665460 21 H 4.405066 5.130935 6.205275 6.650380 6.203175 22 H 4.855163 5.941015 7.001566 7.165819 6.387794 23 H 2.749629 3.900967 5.124417 5.447106 4.752341 24 H 2.908106 4.236803 5.130003 5.011777 4.030654 25 H 1.084633 2.123088 3.354685 3.801389 3.347945 6 7 8 9 10 6 C 0.000000 7 H 1.083557 0.000000 8 H 2.138528 2.477944 0.000000 9 H 3.366218 4.252723 2.394774 0.000000 10 O 4.199799 5.281894 4.570647 2.747770 0.000000 11 C 5.083319 6.139922 4.850195 2.559776 1.448067 12 H 6.043258 7.115279 5.929241 3.638178 2.008139 13 H 5.103616 6.123748 4.610567 2.291313 2.086857 14 H 5.121826 6.124301 4.659672 2.424309 2.089695 15 H 3.440585 4.344047 4.947566 4.293020 2.556837 16 C 2.532089 2.903563 4.282818 4.856767 4.633509 17 O 3.263646 3.797434 4.634471 4.790480 4.398876 18 C 3.194570 3.049119 5.037644 6.094994 6.047618 19 C 4.609334 4.450036 6.269858 7.244610 7.090424 20 H 4.800106 4.661448 6.162849 7.135386 7.212331 21 H 5.174278 5.186434 6.924627 7.598660 7.053227 22 H 5.248222 4.892540 6.916316 8.113003 8.056347 23 H 3.447325 3.281410 5.486478 6.502215 6.212441 24 H 2.865583 2.395225 4.498943 5.948806 6.373421 25 H 2.167247 2.533979 4.267685 4.885050 4.453160 11 12 13 14 15 11 C 0.000000 12 H 1.083611 0.000000 13 H 1.088574 1.785542 0.000000 14 H 1.089320 1.784858 1.800658 0.000000 15 H 4.001318 4.444087 4.474174 4.460263 0.000000 16 C 5.808824 6.531318 5.746623 6.282678 3.030394 17 O 5.484744 6.124207 5.289217 6.126149 3.178477 18 C 7.242895 7.986390 7.200217 7.637001 4.191164 19 C 8.268339 8.938521 8.125542 8.790087 5.247936 20 H 8.266216 8.958416 7.981374 8.828479 5.686340 21 H 8.292777 8.849969 8.203817 8.903050 5.083911 22 H 9.249740 9.944266 9.130190 9.715812 6.113973 23 H 7.500252 8.201911 7.610562 7.831171 4.065178 24 H 7.453501 8.298129 7.353004 7.733535 4.776649 25 H 5.733751 6.456098 6.030627 5.918035 2.460298 16 17 18 19 20 16 C 0.000000 17 O 1.166862 0.000000 18 C 1.499990 2.426736 0.000000 19 C 2.519092 2.899835 1.527027 0.000000 20 H 2.789470 2.853530 2.173367 1.089729 0.000000 21 H 2.799914 2.953018 2.173461 1.089973 1.769524 22 H 3.445718 3.963681 2.143838 1.090097 1.769045 23 H 2.113011 3.144456 1.092899 2.190015 3.093165 24 H 2.081941 3.026617 1.095433 2.182062 2.528995 25 H 2.184195 3.165068 2.565172 3.995568 4.627881 21 22 23 24 25 21 H 0.000000 22 H 1.768690 0.000000 23 H 2.554713 2.501005 0.000000 24 H 3.088923 2.506525 1.748514 0.000000 25 H 4.231919 4.573426 2.167356 2.862697 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.514365 0.437093 0.925125 2 6 0 0.632500 -0.423409 0.986890 3 6 0 1.783967 -0.179477 0.259621 4 6 0 1.830400 1.002067 -0.505860 5 6 0 0.774551 1.924005 -0.500722 6 6 0 -0.356021 1.696662 0.236184 7 1 0 -1.150238 2.433140 0.266454 8 1 0 0.891619 2.829546 -1.080353 9 1 0 2.692816 1.251859 -1.119608 10 8 0 2.797045 -1.075762 0.336949 11 6 0 4.021287 -0.810854 -0.389656 12 1 0 4.635692 -1.682220 -0.196163 13 1 0 3.808752 -0.721287 -1.453517 14 1 0 4.500434 0.086725 -0.000567 15 1 0 0.577841 -1.329281 1.581246 16 6 0 -1.764059 -0.382006 -0.092511 17 8 0 -1.429354 -1.176784 -0.878557 18 6 0 -3.131693 0.115609 0.270709 19 6 0 -4.246255 -0.696151 -0.385498 20 1 0 -4.172372 -0.660897 -1.472147 21 1 0 -4.213188 -1.738749 -0.069370 22 1 0 -5.208165 -0.276614 -0.090490 23 1 0 -3.211426 0.126215 1.360644 24 1 0 -3.157556 1.164097 -0.045486 25 1 0 -1.117614 0.436601 1.826524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0986068 0.4897184 0.4404927 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.7166392803 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.98D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 0.005358 0.000668 -0.003850 Ang= 0.76 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= 10852812. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1884 140. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1433 256. Error on total polarization charges = 0.01700 SCF Done: E(RB3LYP) = -539.252346060 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0043 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 0.008340665 0.002687199 0.006805368 2 6 -0.005416960 0.001873752 0.007143576 3 6 0.001307484 -0.000388140 0.004596816 4 6 0.005656924 -0.001865472 -0.003843730 5 6 0.003684390 -0.000226413 0.004307220 6 6 -0.004473344 -0.001622925 -0.004620259 7 1 -0.000324850 -0.000736651 0.001072078 8 1 -0.000546375 0.000555725 -0.001751868 9 1 -0.004985769 0.001207118 0.001056447 10 8 0.000185780 -0.000038841 -0.009843775 11 6 -0.008463956 0.001057273 -0.004851569 12 1 0.001718211 -0.000343870 0.001798216 13 1 0.001894219 -0.000753397 0.001379894 14 1 0.001669861 -0.000088431 0.000428978 15 1 0.000541288 -0.000340223 -0.000564931 16 6 -0.000870995 -0.003284434 -0.001871644 17 8 0.001495492 -0.001068574 0.001223273 18 6 -0.001310008 0.000656460 -0.000985275 19 6 0.000663013 -0.000137345 0.000492043 20 1 -0.000137623 -0.000049675 -0.000062519 21 1 -0.000063163 0.000011767 -0.000073987 22 1 -0.000016924 0.000121003 -0.000133519 23 1 -0.000364692 -0.001073041 -0.000131621 24 1 -0.000444885 0.000492248 -0.000416439 25 1 0.000262214 0.003354887 -0.001152773 ------------------------------------------------------------------- Cartesian Forces: Max 0.009843775 RMS 0.002914302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010911152 RMS 0.001978419 Search for a local minimum. Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.07D-04 DEPred=-4.68D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-01 DXNew= 1.2597D+00 1.9220D+00 Trust test= 1.72D+00 RLast= 6.41D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01423 0.00105 0.00426 0.00482 0.00636 Eigenvalues --- 0.01646 0.01708 0.01771 0.01989 0.02050 Eigenvalues --- 0.02243 0.02697 0.02766 0.02904 0.04129 Eigenvalues --- 0.04837 0.05238 0.05530 0.05800 0.06080 Eigenvalues --- 0.08123 0.09538 0.09873 0.10575 0.11637 Eigenvalues --- 0.12945 0.13547 0.15742 0.15955 0.15985 Eigenvalues --- 0.15994 0.16000 0.16006 0.16025 0.16111 Eigenvalues --- 0.16317 0.16893 0.19316 0.21244 0.22096 Eigenvalues --- 0.22749 0.23886 0.25124 0.27309 0.29766 Eigenvalues --- 0.31255 0.32225 0.33185 0.33500 0.34171 Eigenvalues --- 0.34254 0.34439 0.34779 0.34835 0.34904 Eigenvalues --- 0.34935 0.34973 0.35080 0.35344 0.35687 Eigenvalues --- 0.35850 0.36309 0.38613 0.39578 0.45189 Eigenvalues --- 0.49072 0.54786 0.93963 1.10252 RFO step: Lambda=-1.67399842D-02 EMin=-1.42336535D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.26052301 RMS(Int)= 0.03289877 Iteration 2 RMS(Cart)= 0.08222237 RMS(Int)= 0.00377886 Iteration 3 RMS(Cart)= 0.00471821 RMS(Int)= 0.00113756 Iteration 4 RMS(Cart)= 0.00001702 RMS(Int)= 0.00113752 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71199 -0.00159 0.00000 -0.03564 -0.03482 2.67717 R2 2.72948 -0.00084 0.00000 0.00144 0.00217 2.73165 R3 3.41630 0.00476 0.00000 0.15514 0.15514 3.57144 R4 2.04966 0.00218 0.00000 0.03087 0.03087 2.08053 R5 2.61459 -0.00443 0.00000 0.00137 0.00154 2.61613 R6 2.05003 -0.00079 0.00000 -0.00777 -0.00777 2.04226 R7 2.66188 0.00194 0.00000 0.00111 0.00041 2.66229 R8 2.56031 -0.01091 0.00000 -0.01905 -0.01905 2.54125 R9 2.64886 -0.00119 0.00000 -0.00086 -0.00173 2.64714 R10 2.05524 -0.00410 0.00000 -0.00191 -0.00191 2.05333 R11 2.58617 0.00280 0.00000 0.02168 0.02150 2.60767 R12 2.04377 0.00026 0.00000 0.00004 0.00004 2.04381 R13 2.04763 -0.00113 0.00000 0.00184 0.00184 2.04946 R14 2.73645 -0.00336 0.00000 -0.02453 -0.02453 2.71192 R15 2.04773 0.00120 0.00000 0.00229 0.00229 2.05002 R16 2.05711 0.00113 0.00000 0.00806 0.00806 2.06517 R17 2.05852 0.00090 0.00000 0.00156 0.00156 2.06008 R18 2.20505 0.00165 0.00000 0.00977 0.00977 2.21482 R19 2.83457 0.00188 0.00000 -0.00698 -0.00698 2.82759 R20 2.88566 -0.00025 0.00000 -0.01457 -0.01457 2.87109 R21 2.06528 -0.00074 0.00000 -0.00256 -0.00256 2.06271 R22 2.07007 -0.00001 0.00000 0.00005 0.00005 2.07012 R23 2.05929 -0.00001 0.00000 0.00719 0.00719 2.06648 R24 2.05975 -0.00002 0.00000 0.00050 0.00050 2.06026 R25 2.05999 0.00014 0.00000 0.00396 0.00396 2.06394 A1 2.04407 0.00401 0.00000 0.06437 0.06108 2.10515 A2 1.88071 -0.00043 0.00000 -0.11727 -0.11543 1.76528 A3 1.99152 -0.00180 0.00000 -0.01605 -0.01230 1.97922 A4 1.77460 -0.00376 0.00000 -0.05805 -0.05710 1.71750 A5 2.04628 -0.00150 0.00000 -0.05076 -0.05036 1.99592 A6 1.65403 0.00289 0.00000 0.18006 0.18122 1.83525 A7 2.13736 -0.00442 0.00000 -0.04952 -0.04787 2.08950 A8 2.07602 0.00202 0.00000 0.01741 0.01653 2.09255 A9 2.06820 0.00239 0.00000 0.03135 0.03048 2.09868 A10 2.04988 0.00395 0.00000 0.02870 0.02835 2.07823 A11 2.06651 -0.00685 0.00000 -0.03694 -0.03742 2.02910 A12 2.16671 0.00290 0.00000 0.00888 0.00835 2.17507 A13 2.12337 -0.00037 0.00000 -0.00151 -0.00246 2.12091 A14 2.12406 -0.00317 0.00000 -0.04456 -0.04410 2.07995 A15 2.03567 0.00354 0.00000 0.04603 0.04651 2.08217 A16 2.11179 -0.00235 0.00000 -0.00248 -0.00318 2.10860 A17 2.05692 0.00308 0.00000 0.01658 0.01650 2.07342 A18 2.11425 -0.00073 0.00000 -0.01320 -0.01331 2.10095 A19 2.08549 -0.00068 0.00000 -0.03063 -0.02947 2.05602 A20 2.09329 0.00014 0.00000 0.01773 0.01712 2.11040 A21 2.10325 0.00054 0.00000 0.01288 0.01232 2.11557 A22 2.07431 0.00073 0.00000 0.00484 0.00484 2.07915 A23 1.81590 0.00267 0.00000 0.02161 0.02144 1.83733 A24 1.91811 0.00242 0.00000 0.03329 0.03314 1.95125 A25 1.92131 0.00115 0.00000 -0.01134 -0.01134 1.90998 A26 1.92983 -0.00225 0.00000 -0.01993 -0.02026 1.90957 A27 1.92774 -0.00163 0.00000 -0.00411 -0.00412 1.92362 A28 1.94675 -0.00201 0.00000 -0.01668 -0.01667 1.93008 A29 2.08233 -0.00238 0.00000 -0.07628 -0.07633 2.00600 A30 1.92160 0.00270 0.00000 0.05003 0.04997 1.97157 A31 2.27919 -0.00032 0.00000 0.02602 0.02592 2.30511 A32 1.96608 -0.00083 0.00000 -0.04982 -0.04954 1.91654 A33 1.88728 0.00057 0.00000 0.03271 0.03230 1.91958 A34 1.84332 0.00070 0.00000 0.04562 0.04536 1.88868 A35 1.96110 -0.00011 0.00000 -0.00010 0.00023 1.96133 A36 1.94716 -0.00014 0.00000 -0.00135 -0.00079 1.94637 A37 1.85132 -0.00008 0.00000 -0.02207 -0.02280 1.82852 A38 1.94103 0.00023 0.00000 -0.01093 -0.01099 1.93004 A39 1.94090 0.00010 0.00000 -0.00084 -0.00085 1.94005 A40 1.89988 -0.00023 0.00000 -0.01170 -0.01174 1.88814 A41 1.89452 -0.00009 0.00000 0.00206 0.00204 1.89656 A42 1.89361 -0.00003 0.00000 0.00822 0.00813 1.90174 A43 1.89274 0.00001 0.00000 0.01414 0.01415 1.90689 D1 -0.16864 0.00057 0.00000 0.02596 0.02707 -0.14156 D2 3.03473 0.00093 0.00000 0.03938 0.04039 3.07513 D3 1.81669 -0.00218 0.00000 -0.09242 -0.09355 1.72313 D4 -1.26313 -0.00182 0.00000 -0.07900 -0.08023 -1.34336 D5 -2.65445 0.00021 0.00000 0.04981 0.05015 -2.60430 D6 0.54892 0.00057 0.00000 0.06323 0.06347 0.61239 D7 0.18337 -0.00068 0.00000 -0.06929 -0.07022 0.11315 D8 -3.00966 -0.00048 0.00000 -0.06935 -0.07062 -3.08028 D9 -1.86060 0.00044 0.00000 0.08237 0.08308 -1.77752 D10 1.22955 0.00063 0.00000 0.08232 0.08268 1.31223 D11 2.64849 -0.00032 0.00000 -0.07896 -0.07860 2.56988 D12 -0.54454 -0.00013 0.00000 -0.07901 -0.07900 -0.62354 D13 -0.42102 -0.00226 0.00000 -0.27246 -0.27835 -0.69937 D14 2.70991 -0.00191 0.00000 -0.29252 -0.29769 2.41222 D15 1.73802 0.00017 0.00000 -0.28315 -0.27966 1.45836 D16 -1.41423 0.00052 0.00000 -0.30321 -0.29900 -1.71323 D17 -2.46651 -0.00137 0.00000 -0.29735 -0.29603 -2.76254 D18 0.66443 -0.00102 0.00000 -0.31741 -0.31537 0.34905 D19 0.05985 -0.00016 0.00000 0.01357 0.01404 0.07389 D20 -3.09433 0.00001 0.00000 0.06764 0.06731 -3.02702 D21 3.13993 -0.00053 0.00000 -0.00025 0.00019 3.14012 D22 -0.01425 -0.00036 0.00000 0.05382 0.05346 0.03920 D23 0.03795 -0.00036 0.00000 -0.01836 -0.01830 0.01964 D24 -3.11892 -0.00022 0.00000 -0.02177 -0.02195 -3.14087 D25 -3.09026 -0.00046 0.00000 -0.07548 -0.07602 3.11691 D26 0.03606 -0.00032 0.00000 -0.07890 -0.07967 -0.04361 D27 -3.11087 -0.00058 0.00000 -0.09095 -0.09025 3.08207 D28 0.01722 -0.00040 0.00000 -0.03284 -0.03354 -0.01632 D29 -0.01906 -0.00003 0.00000 -0.02670 -0.02781 -0.04687 D30 3.09984 0.00023 0.00000 0.01789 0.01721 3.11705 D31 3.13707 -0.00011 0.00000 -0.02271 -0.02340 3.11367 D32 -0.02721 0.00015 0.00000 0.02188 0.02161 -0.00560 D33 -0.09543 0.00097 0.00000 0.07682 0.07585 -0.01959 D34 3.09790 0.00078 0.00000 0.07674 0.07611 -3.10918 D35 3.06960 0.00065 0.00000 0.03037 0.02973 3.09933 D36 -0.02025 0.00047 0.00000 0.03029 0.02999 0.00974 D37 -3.10166 -0.00037 0.00000 -0.09359 -0.09386 3.08767 D38 -1.03505 -0.00037 0.00000 -0.08904 -0.08876 -1.12381 D39 1.11583 -0.00049 0.00000 -0.09523 -0.09525 1.02059 D40 -2.97704 -0.00073 0.00000 -0.18546 -0.18525 3.12089 D41 -0.79919 -0.00102 0.00000 -0.19584 -0.19606 -0.99525 D42 1.17660 -0.00053 0.00000 -0.18479 -0.18390 0.99271 D43 0.15231 -0.00034 0.00000 -0.20929 -0.20967 -0.05736 D44 2.33017 -0.00063 0.00000 -0.21967 -0.22048 2.10969 D45 -1.97723 -0.00014 0.00000 -0.20862 -0.20831 -2.18554 D46 -1.04491 -0.00010 0.00000 -0.01835 -0.01831 -1.06322 D47 1.06875 0.00001 0.00000 -0.02382 -0.02379 1.04496 D48 -3.13025 -0.00006 0.00000 -0.01434 -0.01435 3.13859 D49 3.10141 -0.00015 0.00000 -0.02393 -0.02401 3.07740 D50 -1.06812 -0.00004 0.00000 -0.02940 -0.02948 -1.09760 D51 1.01607 -0.00011 0.00000 -0.01992 -0.02005 0.99602 D52 1.02483 0.00013 0.00000 0.00526 0.00535 1.03018 D53 3.13849 0.00024 0.00000 -0.00021 -0.00012 3.13836 D54 -1.06051 0.00017 0.00000 0.00926 0.00931 -1.05120 Item Value Threshold Converged? Maximum Force 0.010911 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.864312 0.001800 NO RMS Displacement 0.309257 0.001200 NO Predicted change in Energy=-1.420239D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256303 0.453337 -0.343734 2 6 0 0.185403 0.494729 1.070583 3 6 0 1.299887 0.166764 1.823526 4 6 0 2.512484 -0.115819 1.164332 5 6 0 2.620351 -0.049566 -0.230741 6 6 0 1.520956 0.243264 -1.011615 7 1 0 1.590375 0.266953 -2.093660 8 1 0 3.578443 -0.252938 -0.689464 9 1 0 3.388040 -0.374071 1.753696 10 8 0 1.119164 0.096241 3.154232 11 6 0 2.214468 -0.310912 3.987300 12 1 0 1.843539 -0.235714 5.003959 13 1 0 2.516023 -1.341862 3.786040 14 1 0 3.053681 0.369382 3.841217 15 1 0 -0.754717 0.713651 1.556587 16 6 0 -0.526946 -1.229423 -0.699611 17 8 0 -0.223619 -2.082868 0.044216 18 6 0 -1.459264 -1.203639 -1.869665 19 6 0 -2.023556 -2.593801 -2.109122 20 1 0 -1.220404 -3.301483 -2.332622 21 1 0 -2.571308 -2.951713 -1.237061 22 1 0 -2.700904 -2.543996 -2.964457 23 1 0 -2.241548 -0.459978 -1.706990 24 1 0 -0.904722 -0.839429 -2.741370 25 1 0 -0.400957 1.186597 -0.836145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416698 0.000000 3 C 2.422438 1.384398 0.000000 4 C 2.772824 2.407668 1.408823 0.000000 5 C 2.419586 2.814013 2.451619 1.400804 0.000000 6 C 1.445524 2.486460 2.844775 2.418018 1.379921 7 H 2.208331 3.469619 3.929219 3.407537 2.152092 8 H 3.413937 3.894803 3.418053 2.142809 1.081540 9 H 3.858963 3.387970 2.158185 1.086574 2.152358 10 O 3.620471 2.317821 1.344773 2.438445 3.705788 11 C 4.814181 3.643268 2.397196 2.845351 4.245576 12 H 5.620670 4.330636 3.251569 3.899308 5.295298 13 H 5.038264 4.022258 2.757970 2.894227 4.220835 14 H 5.034500 3.989880 2.681031 2.773811 4.116326 15 H 2.168213 1.080719 2.142834 3.393595 3.894628 16 C 1.889922 2.571717 3.413631 3.735309 3.393726 17 O 2.610204 2.804414 3.247746 3.551085 3.506862 18 C 2.831466 3.772855 4.809425 5.115004 4.545460 19 C 4.195164 4.952680 5.842234 6.118133 5.618479 20 H 4.498334 5.288603 5.971110 6.025910 5.453830 21 H 4.515283 4.980225 5.837657 6.297136 6.032284 22 H 4.959563 5.817746 6.802891 7.079715 6.481600 23 H 2.988624 3.810049 5.039753 5.564509 5.097628 24 H 2.961060 4.183220 5.168268 5.239791 4.399236 25 H 1.100967 2.111423 3.317646 3.766475 3.320077 6 7 8 9 10 6 C 0.000000 7 H 1.084529 0.000000 8 H 2.140853 2.488869 0.000000 9 H 3.393236 4.294725 2.453561 0.000000 10 O 4.187759 5.271769 4.576459 2.707488 0.000000 11 C 5.077126 6.140154 4.871951 2.523934 1.435084 12 H 6.043228 7.119899 5.951912 3.601227 2.014052 13 H 5.149784 6.165710 4.727011 2.414012 2.102031 14 H 5.090690 6.113470 4.603231 2.241040 2.070968 15 H 3.463468 4.361571 4.975472 4.287706 2.538719 16 C 2.541664 2.943732 4.219934 4.698666 4.395358 17 O 3.093414 3.658243 4.282827 4.345848 4.027876 18 C 3.422205 3.393097 5.260722 6.108460 5.794611 19 C 4.670870 4.609191 6.235179 7.009560 6.694468 20 H 4.671760 4.548770 5.917983 6.819494 6.864668 21 H 5.196665 5.330401 6.738152 7.148615 6.495618 22 H 5.422778 5.203345 7.060789 8.002799 7.681284 23 H 3.890313 3.919385 5.911897 6.608782 5.935929 24 H 3.169888 2.805195 4.965185 6.232975 6.303151 25 H 2.148119 2.528338 4.234312 4.847624 4.407125 11 12 13 14 15 11 C 0.000000 12 H 1.084823 0.000000 13 H 1.092840 1.777393 0.000000 14 H 1.090145 1.783971 1.794568 0.000000 15 H 3.971668 4.420023 4.460194 4.454430 0.000000 16 C 5.506918 6.255987 5.421565 5.999682 2.986277 17 O 4.963065 5.681917 4.696379 5.583139 3.223329 18 C 6.971176 7.687138 6.914405 7.446827 3.988933 19 C 7.767804 8.432729 7.545069 8.364527 5.097707 20 H 7.789947 8.521274 7.432296 8.358189 5.609288 21 H 7.561179 8.112821 7.328308 8.274000 4.953723 22 H 8.801959 9.459165 8.615722 9.376578 5.902521 23 H 7.232098 7.859712 7.320218 7.714266 3.773462 24 H 7.435299 8.240602 7.386542 7.775643 4.572417 25 H 5.687582 6.416194 6.022164 5.871973 2.464546 16 17 18 19 20 16 C 0.000000 17 O 1.172030 0.000000 18 C 1.496297 2.441884 0.000000 19 C 2.467405 2.852663 1.519314 0.000000 20 H 2.727827 2.850957 2.161558 1.093535 0.000000 21 H 2.726638 2.812153 2.166240 1.090240 1.774129 22 H 3.403487 3.924499 2.129977 1.092190 1.779011 23 H 2.132304 3.126105 1.091542 2.182299 3.083553 24 H 2.112720 3.125624 1.095461 2.174706 2.515639 25 H 2.423152 3.390558 2.810943 4.306356 4.801437 21 22 23 24 25 21 H 0.000000 22 H 1.779586 0.000000 23 H 2.557013 2.476966 0.000000 24 H 3.082563 2.486280 1.732347 0.000000 25 H 4.690071 4.872042 2.618656 2.826383 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.476527 0.723201 0.993444 2 6 0 0.584241 -0.202527 1.151025 3 6 0 1.699782 -0.113301 0.336062 4 6 0 1.797080 0.955433 -0.576694 5 6 0 0.803617 1.939412 -0.660781 6 6 0 -0.335162 1.862239 0.114724 7 1 0 -1.121900 2.604280 0.033361 8 1 0 0.934145 2.753044 -1.361277 9 1 0 2.671630 1.026643 -1.217581 10 8 0 2.601129 -1.104694 0.450630 11 6 0 3.744288 -1.113109 -0.416886 12 1 0 4.338689 -1.962738 -0.098050 13 1 0 3.458369 -1.242258 -1.463724 14 1 0 4.306924 -0.188816 -0.284449 15 1 0 0.489462 -1.015257 1.857027 16 6 0 -1.687494 -0.283355 -0.051644 17 8 0 -1.192821 -0.934467 -0.891290 18 6 0 -3.109374 -0.123124 0.385951 19 6 0 -4.020861 -0.936546 -0.517295 20 1 0 -3.944805 -0.590907 -1.551978 21 1 0 -3.764899 -1.995776 -0.483563 22 1 0 -5.048841 -0.803248 -0.173247 23 1 0 -3.209888 -0.401136 1.436698 24 1 0 -3.359368 0.942953 0.354058 25 1 0 -1.013529 0.936562 1.930586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8522374 0.5321854 0.4749249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.6302083613 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.08D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 0.030413 0.004075 0.001072 Ang= 3.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10750347. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 428. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1720 353. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 428. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1890 1222. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -539.251762373 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0043 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 -0.002855683 0.013419302 -0.015774452 2 6 0.008682535 0.004255406 0.003095548 3 6 -0.006895594 -0.007173417 0.003682395 4 6 0.000276573 0.001648059 -0.000069129 5 6 -0.001263640 -0.002963705 -0.003217437 6 6 0.001931638 -0.002029009 0.011968473 7 1 -0.001240892 0.001515883 0.002205199 8 1 0.000627064 0.000194697 -0.000139616 9 1 -0.002041051 0.000259513 -0.003599839 10 8 0.000860245 -0.000737326 -0.000820034 11 6 0.000783972 0.002789863 -0.000218058 12 1 0.000340846 0.000532721 0.000770825 13 1 -0.001061378 0.000742930 -0.001852318 14 1 0.001985197 -0.000481684 0.002877567 15 1 -0.000389924 0.001387826 0.001234214 16 6 0.003526777 -0.005986274 0.013548638 17 8 -0.003569752 0.007294867 -0.013648398 18 6 0.004489806 0.002373995 -0.002439286 19 6 -0.001539649 -0.004482061 -0.003320346 20 1 -0.002818100 0.000643807 -0.000059947 21 1 -0.000515886 -0.000269039 -0.001293879 22 1 0.000300673 -0.001687595 0.001190810 23 1 0.000424623 0.001392181 0.004900210 24 1 0.002141654 0.000640647 0.001943027 25 1 -0.002180055 -0.013281587 -0.000964168 ------------------------------------------------------------------- Cartesian Forces: Max 0.015774452 RMS 0.004714877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014896529 RMS 0.003373762 Search for a local minimum. Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 5.84D-04 DEPred=-1.42D-02 R=-4.11D-02 Trust test=-4.11D-02 RLast= 1.01D+00 DXMaxT set to 6.30D-01 ITU= -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00426 0.00481 0.00636 0.00933 Eigenvalues --- 0.01646 0.01716 0.01772 0.01993 0.02101 Eigenvalues --- 0.02273 0.02766 0.02830 0.02912 0.04351 Eigenvalues --- 0.05306 0.05604 0.05890 0.06056 0.06279 Eigenvalues --- 0.07906 0.09293 0.09739 0.10418 0.12026 Eigenvalues --- 0.12798 0.15168 0.15937 0.15962 0.15989 Eigenvalues --- 0.16000 0.16007 0.16017 0.16028 0.16294 Eigenvalues --- 0.16771 0.17225 0.19256 0.21978 0.22467 Eigenvalues --- 0.22759 0.25113 0.25966 0.27269 0.30293 Eigenvalues --- 0.31269 0.32492 0.33147 0.33623 0.34172 Eigenvalues --- 0.34256 0.34621 0.34807 0.34837 0.34919 Eigenvalues --- 0.34939 0.35023 0.35356 0.35678 0.35849 Eigenvalues --- 0.36305 0.36416 0.38786 0.39663 0.45604 Eigenvalues --- 0.49198 0.55197 0.98865 1.10839 RFO step: Lambda=-3.60964668D-03 EMin= 8.20927070D-04 Quartic linear search produced a step of -0.55732. Iteration 1 RMS(Cart)= 0.08486760 RMS(Int)= 0.00784411 Iteration 2 RMS(Cart)= 0.01171000 RMS(Int)= 0.00123895 Iteration 3 RMS(Cart)= 0.00011563 RMS(Int)= 0.00123502 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00123502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67717 0.00703 0.01940 -0.02314 -0.00354 2.67363 R2 2.73165 -0.00542 -0.00121 -0.02109 -0.02213 2.70951 R3 3.57144 -0.00108 -0.08646 0.21810 0.13165 3.70308 R4 2.08053 -0.00711 -0.01720 -0.01482 -0.03202 2.04851 R5 2.61613 -0.00060 -0.00086 0.00438 0.00348 2.61962 R6 2.04226 0.00118 0.00433 -0.00052 0.00381 2.04607 R7 2.66229 0.00079 -0.00023 -0.00217 -0.00261 2.65968 R8 2.54125 0.00022 0.01062 0.01187 0.02249 2.56374 R9 2.64714 -0.00202 0.00096 -0.00157 -0.00077 2.64637 R10 2.05333 -0.00366 0.00107 -0.00912 -0.00806 2.04527 R11 2.60767 -0.00487 -0.01198 0.00664 -0.00531 2.60236 R12 2.04381 0.00057 -0.00002 0.00068 0.00065 2.04447 R13 2.04946 -0.00225 -0.00102 -0.00119 -0.00221 2.04725 R14 2.71192 0.00145 0.01367 -0.00009 0.01358 2.72550 R15 2.05002 0.00065 -0.00128 0.00198 0.00071 2.05073 R16 2.06517 -0.00065 -0.00449 0.00032 -0.00418 2.06099 R17 2.06008 0.00084 -0.00087 0.00052 -0.00035 2.05973 R18 2.21482 -0.01490 -0.00544 -0.02138 -0.02682 2.18799 R19 2.82759 -0.00230 0.00389 -0.00927 -0.00538 2.82222 R20 2.87109 0.00756 0.00812 0.00585 0.01397 2.88506 R21 2.06271 0.00137 0.00143 -0.00214 -0.00071 2.06200 R22 2.07012 -0.00025 -0.00003 -0.00025 -0.00027 2.06985 R23 2.06648 -0.00246 -0.00401 -0.00042 -0.00443 2.06205 R24 2.06026 -0.00069 -0.00028 -0.00077 -0.00105 2.05921 R25 2.06394 -0.00120 -0.00220 -0.00011 -0.00232 2.06162 A1 2.10515 -0.00504 -0.03404 0.01944 -0.01618 2.08897 A2 1.76528 0.00757 0.06433 -0.06429 -0.00252 1.76276 A3 1.97922 0.00197 0.00686 0.04447 0.04483 2.02406 A4 1.71750 -0.00325 0.03182 -0.12531 -0.09453 1.62297 A5 1.99592 0.00410 0.02807 0.05026 0.07049 2.06640 A6 1.83525 -0.00639 -0.10100 0.01873 -0.07942 1.75582 A7 2.08950 0.00220 0.02668 -0.01403 0.01318 2.10268 A8 2.09255 -0.00019 -0.00921 0.00937 -0.00011 2.09244 A9 2.09868 -0.00204 -0.01699 0.00378 -0.01343 2.08525 A10 2.07823 -0.00306 -0.01580 0.00512 -0.01065 2.06758 A11 2.02910 0.00316 0.02085 -0.01070 0.01002 2.03912 A12 2.17507 -0.00004 -0.00466 0.00620 0.00141 2.17647 A13 2.12091 0.00172 0.00137 -0.00494 -0.00357 2.11734 A14 2.07995 0.00109 0.02458 0.00175 0.02634 2.10629 A15 2.08217 -0.00282 -0.02592 0.00312 -0.02279 2.05938 A16 2.10860 -0.00110 0.00177 -0.00151 0.00057 2.10918 A17 2.07342 0.00047 -0.00920 0.00295 -0.00628 2.06714 A18 2.10095 0.00065 0.00742 -0.00146 0.00592 2.10687 A19 2.05602 0.00517 0.01642 -0.00789 0.00901 2.06503 A20 2.11040 -0.00404 -0.00954 0.00276 -0.00709 2.10331 A21 2.11557 -0.00114 -0.00687 0.00413 -0.00310 2.11247 A22 2.07915 0.00220 -0.00270 -0.00225 -0.00494 2.07420 A23 1.83733 0.00029 -0.01195 0.00534 -0.00654 1.83079 A24 1.95125 -0.00400 -0.01847 -0.00074 -0.01915 1.93210 A25 1.90998 0.00544 0.00632 0.00458 0.01092 1.92089 A26 1.90957 0.00091 0.01129 -0.00266 0.00875 1.91832 A27 1.92362 -0.00211 0.00230 -0.00310 -0.00079 1.92283 A28 1.93008 -0.00053 0.00929 -0.00312 0.00619 1.93627 A29 2.00600 0.01091 0.04254 -0.00877 0.03357 2.03957 A30 1.97157 -0.01250 -0.02785 -0.04358 -0.07164 1.89993 A31 2.30511 0.00162 -0.01445 0.05322 0.03855 2.34366 A32 1.91654 0.00938 0.02761 -0.00503 0.02254 1.93909 A33 1.91958 -0.00627 -0.01800 -0.00455 -0.02249 1.89709 A34 1.88868 -0.00437 -0.02528 -0.00802 -0.03334 1.85534 A35 1.96133 -0.00078 -0.00013 0.00499 0.00477 1.96610 A36 1.94637 -0.00076 0.00044 0.01254 0.01282 1.95919 A37 1.82852 0.00206 0.01271 -0.00024 0.01236 1.84088 A38 1.93004 0.00163 0.00612 0.00135 0.00749 1.93752 A39 1.94005 0.00069 0.00048 0.00177 0.00223 1.94227 A40 1.88814 0.00183 0.00654 -0.00533 0.00123 1.88937 A41 1.89656 -0.00093 -0.00114 0.00276 0.00161 1.89817 A42 1.90174 -0.00168 -0.00453 -0.00018 -0.00467 1.89707 A43 1.90689 -0.00163 -0.00788 -0.00044 -0.00833 1.89856 D1 -0.14156 -0.00071 -0.01509 -0.03778 -0.05331 -0.19487 D2 3.07513 -0.00014 -0.02251 -0.02451 -0.04744 3.02769 D3 1.72313 -0.00150 0.05214 -0.22727 -0.17438 1.54875 D4 -1.34336 -0.00092 0.04472 -0.21401 -0.16851 -1.51188 D5 -2.60430 -0.00398 -0.02795 -0.22352 -0.25136 -2.85566 D6 0.61239 -0.00341 -0.03537 -0.21025 -0.24549 0.36690 D7 0.11315 0.00141 0.03914 0.02453 0.06378 0.17693 D8 -3.08028 0.00122 0.03936 0.00297 0.04244 -3.03783 D9 -1.77752 -0.00382 -0.04630 0.18000 0.13130 -1.64623 D10 1.31223 -0.00401 -0.04608 0.15844 0.10996 1.42219 D11 2.56988 0.00391 0.04381 0.20969 0.25633 2.82621 D12 -0.62354 0.00371 0.04403 0.18813 0.23499 -0.38855 D13 -0.69937 0.00063 0.15513 -0.16002 -0.00260 -0.70197 D14 2.41222 0.00172 0.16591 -0.13306 0.03433 2.44655 D15 1.45836 -0.00348 0.15586 -0.20112 -0.04806 1.41030 D16 -1.71323 -0.00240 0.16664 -0.17415 -0.01113 -1.72436 D17 -2.76254 -0.00230 0.16498 -0.18928 -0.02257 -2.78511 D18 0.34905 -0.00121 0.17576 -0.16231 0.01436 0.36342 D19 0.07389 0.00021 -0.00782 0.02771 0.01994 0.09384 D20 -3.02702 -0.00135 -0.03751 0.01139 -0.02584 -3.05286 D21 3.14012 -0.00029 -0.00010 0.01464 0.01467 -3.12839 D22 0.03920 -0.00185 -0.02979 -0.00168 -0.03110 0.00810 D23 0.01964 0.00002 0.01020 -0.00732 0.00294 0.02258 D24 -3.14087 -0.00026 0.01223 -0.01121 0.00100 -3.13987 D25 3.11691 0.00178 0.04237 0.01005 0.05281 -3.11347 D26 -0.04361 0.00151 0.04440 0.00616 0.05087 0.00726 D27 3.08207 0.00267 0.05030 0.00896 0.05915 3.14121 D28 -0.01632 0.00109 0.01869 -0.00831 0.01049 -0.00584 D29 -0.04687 0.00062 0.01550 -0.00618 0.00960 -0.03727 D30 3.11705 -0.00066 -0.00959 -0.00459 -0.01398 3.10306 D31 3.11367 0.00085 0.01304 -0.00227 0.01097 3.12464 D32 -0.00560 -0.00043 -0.01205 -0.00068 -0.01262 -0.01821 D33 -0.01959 -0.00168 -0.04227 -0.00126 -0.04323 -0.06281 D34 -3.10918 -0.00140 -0.04242 0.02042 -0.02165 -3.13083 D35 3.09933 -0.00039 -0.01657 -0.00282 -0.01926 3.08007 D36 0.00974 -0.00010 -0.01672 0.01886 0.00232 0.01205 D37 3.08767 0.00128 0.05231 0.05324 0.10563 -3.08988 D38 -1.12381 0.00043 0.04947 0.05289 0.10227 -1.02154 D39 1.02059 0.00087 0.05308 0.05164 0.10472 1.12531 D40 3.12089 -0.00065 0.10324 -0.05932 0.04361 -3.11869 D41 -0.99525 0.00050 0.10927 -0.05956 0.04942 -0.94583 D42 0.99271 -0.00270 0.10249 -0.06658 0.03554 1.02825 D43 -0.05736 0.00082 0.11685 -0.02829 0.08890 0.03154 D44 2.10969 0.00196 0.12287 -0.02853 0.09471 2.20440 D45 -2.18554 -0.00124 0.11609 -0.03554 0.08083 -2.10471 D46 -1.06322 -0.00077 0.01021 0.00125 0.01142 -1.05180 D47 1.04496 -0.00039 0.01326 0.00683 0.02007 1.06503 D48 3.13859 -0.00081 0.00800 0.00396 0.01195 -3.13265 D49 3.07740 0.00106 0.01338 0.00727 0.02068 3.09808 D50 -1.09760 0.00144 0.01643 0.01285 0.02934 -1.06827 D51 0.99602 0.00102 0.01117 0.00997 0.02121 1.01723 D52 1.03018 -0.00052 -0.00298 -0.00406 -0.00709 1.02308 D53 3.13836 -0.00013 0.00007 0.00152 0.00156 3.13992 D54 -1.05120 -0.00056 -0.00519 -0.00136 -0.00656 -1.05776 Item Value Threshold Converged? Maximum Force 0.014897 0.000450 NO RMS Force 0.003374 0.000300 NO Maximum Displacement 0.352607 0.001800 NO RMS Displacement 0.090495 0.001200 NO Predicted change in Energy=-4.549290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212813 0.550093 -0.331094 2 6 0 0.182309 0.597522 1.082607 3 6 0 1.271951 0.167999 1.824132 4 6 0 2.443889 -0.205163 1.139872 5 6 0 2.529413 -0.123064 -0.255500 6 6 0 1.449807 0.285883 -1.006264 7 1 0 1.509477 0.341034 -2.086570 8 1 0 3.464645 -0.387468 -0.730798 9 1 0 3.315276 -0.547368 1.682986 10 8 0 1.124623 0.145815 3.172600 11 6 0 2.231173 -0.294243 3.986261 12 1 0 1.854641 -0.273909 5.003838 13 1 0 2.525939 -1.309835 3.719504 14 1 0 3.069254 0.394762 3.881810 15 1 0 -0.723399 0.900243 1.592872 16 6 0 -0.470767 -1.256815 -0.659390 17 8 0 -0.101824 -2.092866 0.051584 18 6 0 -1.386061 -1.219748 -1.838909 19 6 0 -1.974997 -2.599713 -2.121203 20 1 0 -1.188070 -3.324450 -2.336152 21 1 0 -2.561702 -2.959736 -1.276470 22 1 0 -2.626041 -2.521543 -2.993117 23 1 0 -2.152842 -0.463616 -1.662978 24 1 0 -0.791238 -0.843051 -2.677956 25 1 0 -0.537098 1.142946 -0.842234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414825 0.000000 3 C 2.431618 1.386242 0.000000 4 C 2.777022 2.400484 1.407445 0.000000 5 C 2.413605 2.796189 2.447610 1.400399 0.000000 6 C 1.433812 2.463139 2.838427 2.415620 1.377110 7 H 2.192428 3.445410 3.921727 3.403143 2.146735 8 H 3.407814 3.877161 3.412348 2.138828 1.081886 9 H 3.858266 3.389205 2.169528 1.082309 2.134325 10 O 3.642899 2.336678 1.356674 2.448598 3.714512 11 C 4.840066 3.663918 2.410100 2.855717 4.255677 12 H 5.642346 4.351107 3.262720 3.909242 5.304593 13 H 5.021676 4.010466 2.710889 2.807407 4.148385 14 H 5.092341 4.026301 2.741489 2.875625 4.204391 15 H 2.168119 1.082736 2.138008 3.385091 3.878714 16 C 1.959586 2.626715 3.351871 3.583090 3.232584 17 O 2.688991 2.895157 3.184445 3.350887 3.301186 18 C 2.821744 3.781206 4.733786 4.956917 4.363580 19 C 4.232290 5.014049 5.811073 5.991246 5.468487 20 H 4.582010 5.380309 5.962958 5.916403 5.328946 21 H 4.572807 5.074340 5.838951 6.203412 5.916801 22 H 4.957862 5.850378 6.755283 6.939120 6.310780 23 H 2.897903 3.757284 4.928293 5.390055 4.901069 24 H 2.908046 4.143053 5.054480 5.044676 4.172936 25 H 1.084023 2.126041 3.366405 3.825235 3.369054 6 7 8 9 10 6 C 0.000000 7 H 1.083358 0.000000 8 H 2.142162 2.488275 0.000000 9 H 3.377328 4.273139 2.423681 0.000000 10 O 4.193837 5.276845 4.582206 2.738323 0.000000 11 C 5.086490 6.148471 4.876556 2.558208 1.442272 12 H 6.049676 7.125389 5.957437 3.638172 2.015571 13 H 5.102672 6.121197 4.640810 2.313399 2.093253 14 H 5.150507 6.169064 4.695144 2.404780 2.084836 15 H 3.443220 4.340132 4.959572 4.291223 2.545562 16 C 2.487739 2.917419 4.030922 4.508233 4.381415 17 O 3.030685 3.618268 4.029914 4.089818 4.031948 18 C 3.316982 3.298714 5.044794 5.912564 5.769187 19 C 4.615088 4.559688 6.034646 6.831615 6.720857 20 H 4.664923 4.557941 5.731561 6.644230 6.909243 21 H 5.167132 5.303380 6.575042 7.008336 6.559548 22 H 5.333082 5.110644 6.838773 7.814253 7.694046 23 H 3.737927 3.773523 5.694815 6.411147 5.873330 24 H 3.015183 2.654258 4.702289 5.997391 6.235174 25 H 2.170082 2.525848 4.285853 4.906596 4.458081 11 12 13 14 15 11 C 0.000000 12 H 1.085197 0.000000 13 H 1.090630 1.781375 0.000000 14 H 1.089962 1.783635 1.796437 0.000000 15 H 3.985549 4.433916 4.468244 4.458583 0.000000 16 C 5.459772 6.200466 5.306390 5.990155 3.128803 17 O 4.915242 5.626826 4.579510 5.560095 3.423540 18 C 6.919072 7.630199 6.797633 7.428533 4.087861 19 C 7.765834 8.416751 7.485724 8.393302 5.254574 20 H 7.800404 8.511131 7.384004 8.403595 5.788021 21 H 7.600845 8.133881 7.318881 8.340754 5.148973 22 H 8.790057 9.438201 8.548123 9.391796 6.029922 23 H 7.152775 7.780896 7.181796 7.664971 3.808409 24 H 7.338117 8.144603 7.221430 7.711427 4.613421 25 H 5.748322 6.473365 6.017291 5.990171 2.454252 16 17 18 19 20 16 C 0.000000 17 O 1.157836 0.000000 18 C 1.493453 2.446541 0.000000 19 C 2.490578 2.913190 1.526708 0.000000 20 H 2.757022 2.897933 2.171686 1.091192 0.000000 21 H 2.766357 2.926805 2.173942 1.089685 1.772796 22 H 3.419213 3.978145 2.136449 1.090964 1.773139 23 H 2.113227 3.130632 1.091165 2.191919 3.093270 24 H 2.085308 3.080214 1.095315 2.190233 2.536069 25 H 2.407631 3.385094 2.701190 4.208422 4.755333 21 22 23 24 25 21 H 0.000000 22 H 1.772859 0.000000 23 H 2.558744 2.495646 0.000000 24 H 3.095006 2.506624 1.740148 0.000000 25 H 4.595605 4.734814 2.421837 2.716367 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.470415 0.752132 1.079086 2 6 0 0.630387 -0.122833 1.235293 3 6 0 1.683172 -0.096074 0.333852 4 6 0 1.684853 0.894136 -0.666338 5 6 0 0.666855 1.852721 -0.743223 6 6 0 -0.393676 1.828449 0.134909 7 1 0 -1.187902 2.562550 0.071940 8 1 0 0.733274 2.614540 -1.508533 9 1 0 2.488202 0.947108 -1.389676 10 8 0 2.648153 -1.036617 0.491192 11 6 0 3.763466 -1.048892 -0.423178 12 1 0 4.356349 -1.908723 -0.128504 13 1 0 3.418347 -1.170186 -1.450628 14 1 0 4.346841 -0.134739 -0.313554 15 1 0 0.618829 -0.869906 2.018916 16 6 0 -1.635944 -0.316334 -0.078456 17 8 0 -1.123986 -0.914365 -0.927480 18 6 0 -3.050241 -0.143892 0.369237 19 6 0 -4.001872 -0.982468 -0.480484 20 1 0 -3.949604 -0.690148 -1.530492 21 1 0 -3.771844 -2.044596 -0.400591 22 1 0 -5.018293 -0.815246 -0.121139 23 1 0 -3.112615 -0.384663 1.431678 24 1 0 -3.266442 0.927589 0.299226 25 1 0 -1.107989 0.872606 1.947470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8635504 0.5344318 0.4864898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.5078948544 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.00D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999030 0.043365 0.001420 -0.007486 Ang= 5.05 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999884 0.012164 -0.003241 -0.008521 Ang= 1.74 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= 10659675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 658. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1872 100. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 658. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1550 435. Error on total polarization charges = 0.01631 SCF Done: E(RB3LYP) = -539.257641639 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0043 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 0.004396855 0.008306777 -0.000833188 2 6 -0.001631102 0.000801162 0.003318892 3 6 -0.001853579 -0.000820896 0.008465368 4 6 0.000778150 -0.000215256 -0.003281842 5 6 0.001507933 -0.000370167 0.002356853 6 6 -0.001369917 -0.002696518 0.002012184 7 1 -0.000244446 0.000830041 0.000978832 8 1 -0.000137415 0.000286415 -0.000752749 9 1 -0.001097082 0.000413815 0.000614049 10 8 0.002520876 -0.001025894 -0.009362171 11 6 -0.003676851 0.001986891 -0.002769237 12 1 0.000610125 0.000036743 0.000627710 13 1 0.000308678 -0.000311774 0.000351699 14 1 0.001362687 -0.000350640 0.000609733 15 1 0.000320773 0.000286468 0.000279772 16 6 0.000443362 -0.007311777 0.000066568 17 8 -0.000508555 0.001740787 -0.001607896 18 6 0.001503473 0.002494067 -0.000551996 19 6 -0.000006829 -0.001348005 -0.001201993 20 1 -0.001213094 0.000465484 0.000058471 21 1 -0.000206450 0.000141875 -0.000431140 22 1 0.000096815 -0.000429116 0.000467672 23 1 -0.000393054 0.000433275 0.002174595 24 1 -0.000102903 -0.000243763 0.000677787 25 1 -0.001408449 -0.003099995 -0.002267974 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362171 RMS 0.002411076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010601586 RMS 0.001529353 Search for a local minimum. Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 DE= -5.30D-03 DEPred=-4.55D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.0593D+00 3.2374D+00 Trust test= 1.16D+00 RLast= 1.08D+00 DXMaxT set to 1.06D+00 ITU= 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00426 0.00482 0.00613 0.00820 Eigenvalues --- 0.01653 0.01715 0.01775 0.01987 0.02090 Eigenvalues --- 0.02274 0.02658 0.02861 0.02972 0.04253 Eigenvalues --- 0.05203 0.05542 0.05872 0.06058 0.06513 Eigenvalues --- 0.08656 0.09593 0.09798 0.10466 0.11884 Eigenvalues --- 0.12836 0.14993 0.15820 0.15951 0.15986 Eigenvalues --- 0.15999 0.16000 0.16009 0.16025 0.16225 Eigenvalues --- 0.16558 0.16874 0.19114 0.22001 0.22466 Eigenvalues --- 0.22786 0.25129 0.27054 0.28604 0.30678 Eigenvalues --- 0.31520 0.32620 0.33141 0.33648 0.34174 Eigenvalues --- 0.34254 0.34627 0.34808 0.34836 0.34921 Eigenvalues --- 0.34939 0.35033 0.35320 0.35679 0.35849 Eigenvalues --- 0.36258 0.37599 0.39526 0.40575 0.44802 Eigenvalues --- 0.50476 0.55042 0.92899 1.10743 RFO step: Lambda=-3.02376822D-03 EMin= 9.43139140D-04 Quartic linear search produced a step of 0.74236. Iteration 1 RMS(Cart)= 0.23683536 RMS(Int)= 0.04013417 Iteration 2 RMS(Cart)= 0.10822973 RMS(Int)= 0.00682616 Iteration 3 RMS(Cart)= 0.00743209 RMS(Int)= 0.00487939 Iteration 4 RMS(Cart)= 0.00002917 RMS(Int)= 0.00487936 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00487936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67363 0.00149 -0.02847 -0.00966 -0.03249 2.64115 R2 2.70951 -0.00146 -0.01482 -0.01011 -0.01927 2.69024 R3 3.70308 0.00395 0.21289 0.12558 0.33847 4.04156 R4 2.04851 0.00035 -0.00086 -0.00535 -0.00620 2.04230 R5 2.61962 -0.00130 0.00373 0.00615 0.00994 2.62956 R6 2.04607 -0.00005 -0.00294 0.00001 -0.00292 2.04315 R7 2.65968 0.00035 -0.00163 -0.00216 -0.00943 2.65026 R8 2.56374 -0.01060 0.00255 -0.00399 -0.00144 2.56230 R9 2.64637 -0.00253 -0.00185 -0.00617 -0.01369 2.63268 R10 2.04527 -0.00071 -0.00740 0.00271 -0.00469 2.04057 R11 2.60236 -0.00004 0.01202 0.00226 0.01412 2.61648 R12 2.04447 0.00014 0.00052 0.00000 0.00052 2.04499 R13 2.04725 -0.00095 -0.00028 -0.00025 -0.00053 2.04671 R14 2.72550 -0.00215 -0.00813 -0.00083 -0.00896 2.71654 R15 2.05073 0.00038 0.00223 -0.00037 0.00186 2.05259 R16 2.06099 0.00029 0.00288 -0.00043 0.00245 2.06344 R17 2.05973 0.00077 0.00090 0.00034 0.00124 2.06097 R18 2.18799 -0.00240 -0.01266 -0.01113 -0.02380 2.16420 R19 2.82222 -0.00072 -0.00917 -0.00809 -0.01726 2.80496 R20 2.88506 0.00178 -0.00045 0.00372 0.00328 2.88834 R21 2.06200 0.00092 -0.00243 0.00178 -0.00066 2.06135 R22 2.06985 -0.00066 -0.00017 -0.00174 -0.00191 2.06794 R23 2.06205 -0.00118 0.00205 -0.00268 -0.00062 2.06143 R24 2.05921 -0.00028 -0.00040 -0.00087 -0.00127 2.05794 R25 2.06162 -0.00046 0.00122 -0.00106 0.00016 2.06178 A1 2.08897 -0.00018 0.03333 0.00606 0.01673 2.10570 A2 1.76276 0.00148 -0.08756 -0.03143 -0.11523 1.64753 A3 2.02406 0.00049 0.02415 0.02486 0.03765 2.06170 A4 1.62297 -0.00087 -0.11257 -0.05988 -0.17288 1.45009 A5 2.06640 0.00028 0.01494 0.02443 0.02783 2.09423 A6 1.75582 -0.00190 0.07557 -0.02450 0.05483 1.81065 A7 2.10268 -0.00180 -0.02575 -0.00524 -0.01881 2.08387 A8 2.09244 0.00128 0.01219 0.00701 0.01299 2.10543 A9 2.08525 0.00052 0.01266 -0.00101 0.00551 2.09076 A10 2.06758 0.00137 0.01314 0.00167 0.01574 2.08332 A11 2.03912 -0.00084 -0.02034 0.00336 -0.01745 2.02167 A12 2.17647 -0.00054 0.00725 -0.00506 0.00171 2.17818 A13 2.11734 0.00036 -0.00448 -0.00074 -0.01005 2.10729 A14 2.10629 -0.00133 -0.01319 0.00113 -0.00967 2.09662 A15 2.05938 0.00096 0.01760 -0.00038 0.01962 2.07899 A16 2.10918 -0.00130 -0.00194 -0.00132 -0.00246 2.10672 A17 2.06714 0.00146 0.00759 0.00105 0.00810 2.07523 A18 2.10687 -0.00016 -0.00548 0.00028 -0.00576 2.10110 A19 2.06503 0.00156 -0.01519 0.00075 -0.00226 2.06277 A20 2.10331 -0.00120 0.00744 -0.00080 0.00041 2.10372 A21 2.11247 -0.00033 0.00685 0.00144 0.00215 2.11463 A22 2.07420 0.00010 -0.00008 0.00045 0.00037 2.07457 A23 1.83079 0.00075 0.01106 -0.00169 0.00929 1.84008 A24 1.93210 0.00015 0.01039 -0.00281 0.00751 1.93961 A25 1.92089 0.00176 -0.00031 0.00324 0.00289 1.92378 A26 1.91832 -0.00064 -0.00855 0.00099 -0.00767 1.91066 A27 1.92283 -0.00097 -0.00365 0.00048 -0.00322 1.91961 A28 1.93627 -0.00097 -0.00778 -0.00025 -0.00806 1.92821 A29 2.03957 0.00287 -0.03175 0.00538 -0.02644 2.01312 A30 1.89993 -0.00592 -0.01609 -0.04770 -0.06386 1.83607 A31 2.34366 0.00306 0.04786 0.04252 0.09031 2.43397 A32 1.93909 0.00314 -0.02004 0.00592 -0.01412 1.92496 A33 1.89709 -0.00235 0.00728 -0.01928 -0.01208 1.88501 A34 1.85534 -0.00088 0.00892 0.00028 0.00933 1.86467 A35 1.96610 -0.00037 0.00371 -0.00016 0.00335 1.96945 A36 1.95919 -0.00060 0.00894 0.00722 0.01622 1.97541 A37 1.84088 0.00083 -0.00775 0.00518 -0.00265 1.83822 A38 1.93752 0.00067 -0.00260 0.00379 0.00117 1.93869 A39 1.94227 -0.00001 0.00102 -0.00131 -0.00030 1.94198 A40 1.88937 0.00043 -0.00780 -0.00232 -0.01014 1.87923 A41 1.89817 -0.00021 0.00271 0.00220 0.00491 1.90307 A42 1.89707 -0.00048 0.00257 -0.00025 0.00228 1.89935 A43 1.89856 -0.00043 0.00432 -0.00224 0.00206 1.90062 D1 -0.19487 0.00026 -0.01948 0.00493 -0.01408 -0.20895 D2 3.02769 0.00024 -0.00523 -0.00589 -0.01008 3.01760 D3 1.54875 0.00008 -0.19890 -0.08371 -0.28187 1.26688 D4 -1.51188 0.00006 -0.18466 -0.09454 -0.27787 -1.78975 D5 -2.85566 -0.00112 -0.14937 -0.12142 -0.27332 -3.12898 D6 0.36690 -0.00114 -0.13513 -0.13225 -0.26932 0.09758 D7 0.17693 -0.00015 -0.00478 -0.01119 -0.01583 0.16111 D8 -3.03783 0.00029 -0.02092 0.01025 -0.01086 -3.04869 D9 -1.64623 -0.00132 0.15914 0.06038 0.21865 -1.42758 D10 1.42219 -0.00089 0.14301 0.08182 0.22362 1.64581 D11 2.82621 0.00131 0.13194 0.11815 0.25081 3.07702 D12 -0.38855 0.00175 0.11580 0.13959 0.25578 -0.13278 D13 -0.70197 -0.00063 -0.20857 -0.08840 -0.31595 -1.01792 D14 2.44655 -0.00125 -0.19551 -0.11289 -0.32728 2.11927 D15 1.41030 -0.00077 -0.24329 -0.10318 -0.32725 1.08305 D16 -1.72436 -0.00140 -0.23023 -0.12767 -0.33859 -2.06295 D17 -2.78511 -0.00101 -0.23652 -0.09675 -0.33364 -3.11875 D18 0.36342 -0.00163 -0.22346 -0.12124 -0.34497 0.01844 D19 0.09384 0.00000 0.02523 0.00109 0.02746 0.12130 D20 -3.05286 -0.00037 0.03079 -0.00589 0.02575 -3.02711 D21 -3.12839 0.00006 0.01103 0.01224 0.02386 -3.10453 D22 0.00810 -0.00032 0.01659 0.00526 0.02215 0.03025 D23 0.02258 -0.00007 -0.01140 -0.00118 -0.01197 0.01061 D24 -3.13987 -0.00025 -0.01555 -0.00122 -0.01688 3.12643 D25 -3.11347 0.00034 -0.01723 0.00637 -0.01004 -3.12351 D26 0.00726 0.00016 -0.02138 0.00633 -0.01496 -0.00770 D27 3.14121 0.00013 -0.02309 0.00255 -0.02038 3.12083 D28 -0.00584 -0.00027 -0.01711 -0.00489 -0.02215 -0.02799 D29 -0.03727 -0.00014 -0.01352 -0.00597 -0.02024 -0.05751 D30 3.10306 -0.00020 0.00239 -0.00318 -0.00181 3.10125 D31 3.12464 0.00005 -0.00923 -0.00596 -0.01504 3.10960 D32 -0.01821 -0.00000 0.00668 -0.00316 0.00339 -0.01482 D33 -0.06281 0.00021 0.02422 0.01246 0.03537 -0.02744 D34 -3.13083 -0.00019 0.04043 -0.00900 0.03045 -3.10038 D35 3.08007 0.00027 0.00777 0.00960 0.01666 3.09673 D36 0.01205 -0.00013 0.02398 -0.01186 0.01173 0.02378 D37 -3.08988 -0.00026 0.00874 -0.03092 -0.02223 -3.11211 D38 -1.02154 -0.00051 0.01003 -0.03215 -0.02206 -1.04360 D39 1.12531 -0.00043 0.00703 -0.03216 -0.02515 1.10016 D40 -3.11869 0.00046 -0.10515 0.04071 -0.06449 3.10001 D41 -0.94583 0.00047 -0.10886 0.03099 -0.07778 -1.02361 D42 1.02825 -0.00009 -0.11013 0.02819 -0.08189 0.94635 D43 0.03154 -0.00030 -0.08965 0.01052 -0.07924 -0.04770 D44 2.20440 -0.00030 -0.09337 0.00081 -0.09253 2.11186 D45 -2.10471 -0.00086 -0.09463 -0.00200 -0.09665 -2.20136 D46 -1.05180 -0.00055 -0.00512 -0.00471 -0.00979 -1.06159 D47 1.06503 -0.00036 -0.00276 -0.00019 -0.00292 1.06211 D48 -3.13265 -0.00062 -0.00178 -0.00520 -0.00696 -3.13961 D49 3.09808 0.00046 -0.00247 0.01612 0.01368 3.11177 D50 -1.06827 0.00065 -0.00011 0.02064 0.02055 -1.04772 D51 1.01723 0.00039 0.00087 0.01564 0.01652 1.03375 D52 1.02308 0.00007 -0.00130 0.00449 0.00315 1.02624 D53 3.13992 0.00026 0.00106 0.00900 0.01002 -3.13325 D54 -1.05776 -0.00001 0.00204 0.00400 0.00598 -1.05178 Item Value Threshold Converged? Maximum Force 0.010602 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 1.153689 0.001800 NO RMS Displacement 0.333307 0.001200 NO Predicted change in Energy=-3.861783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331674 0.858804 -0.482758 2 6 0 0.224989 0.860207 0.910798 3 6 0 1.202924 0.226560 1.671334 4 6 0 2.350124 -0.273250 1.038083 5 6 0 2.523978 -0.130349 -0.336772 6 6 0 1.537631 0.447682 -1.117842 7 1 0 1.648878 0.528167 -2.192177 8 1 0 3.437574 -0.493558 -0.788983 9 1 0 3.123217 -0.754665 1.618245 10 8 0 0.959124 0.151156 3.003014 11 6 0 1.914601 -0.513237 3.846894 12 1 0 1.493502 -0.473351 4.847331 13 1 0 2.045786 -1.555366 3.548463 14 1 0 2.869251 0.013567 3.823016 15 1 0 -0.645855 1.278498 1.396218 16 6 0 -0.175250 -1.209189 -0.683921 17 8 0 0.508682 -1.938185 -0.125005 18 6 0 -1.378503 -1.232184 -1.552746 19 6 0 -1.809693 -2.673419 -1.823031 20 1 0 -1.022893 -3.228809 -2.335346 21 1 0 -2.064498 -3.189471 -0.898524 22 1 0 -2.691955 -2.640492 -2.464055 23 1 0 -2.156370 -0.641485 -1.067071 24 1 0 -1.122829 -0.681125 -2.462950 25 1 0 -0.432919 1.367199 -1.052786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397634 0.000000 3 C 2.408095 1.391503 0.000000 4 C 2.769231 2.411872 1.402457 0.000000 5 C 2.409550 2.796960 2.430033 1.393152 0.000000 6 C 1.423616 2.451241 2.817876 2.414104 1.384584 7 H 2.183223 3.430185 3.900841 3.401264 2.154523 8 H 3.401363 3.878484 3.400793 2.137582 1.082161 9 H 3.848404 3.392347 2.157116 1.079825 2.137978 10 O 3.611796 2.327891 1.355912 2.444577 3.698944 11 C 4.809786 3.655380 2.405586 2.852489 4.245116 12 H 5.615544 4.345549 3.265160 3.909503 5.296646 13 H 5.001714 4.013424 2.722001 2.835216 4.165861 14 H 5.068867 4.023672 2.729789 2.847387 4.176573 15 H 2.159226 1.081188 2.144818 3.392944 3.877621 16 C 2.138699 2.643050 3.083498 3.196684 2.927497 17 O 2.825326 2.997393 2.897400 2.741476 2.715609 18 C 2.905480 3.608093 4.380227 4.640539 4.233437 19 C 4.342625 4.909202 5.449434 5.590247 5.239931 20 H 4.687805 5.367933 5.739976 5.611826 5.116155 21 H 4.722609 4.991521 5.380472 5.634152 5.543276 22 H 5.031197 5.670369 6.363294 6.579617 6.167018 23 H 2.963554 3.440626 4.420092 4.987560 4.764478 24 H 2.899676 3.946453 4.829630 4.948232 4.257134 25 H 1.080740 2.132028 3.376073 3.848133 3.390954 6 7 8 9 10 6 C 0.000000 7 H 1.083075 0.000000 8 H 2.145662 2.492450 0.000000 9 H 3.383179 4.282366 2.441669 0.000000 10 O 4.171816 5.254323 4.575764 2.724224 0.000000 11 C 5.070905 6.133964 4.879672 2.546746 1.437529 12 H 6.036020 7.112093 5.962203 3.627962 2.019176 13 H 5.103413 6.119934 4.677387 2.351110 2.095368 14 H 5.135538 6.159276 4.674474 2.348551 2.083247 15 H 3.431961 4.324971 4.958798 4.288234 2.535478 16 C 2.422285 2.936100 3.684516 4.048017 4.090334 17 O 2.781514 3.414109 3.332600 3.357891 3.788502 18 C 3.393365 3.559880 4.931886 5.527087 5.304063 19 C 4.630674 4.727382 5.775367 6.313288 6.239815 20 H 4.642756 4.612345 5.456061 6.240392 6.621982 21 H 5.123701 5.411426 6.128029 6.258977 5.960208 22 H 5.407264 5.381185 6.707184 7.351037 7.142305 23 H 3.851558 4.136891 5.602805 5.924337 5.186537 24 H 3.187721 3.036127 4.861546 5.889862 5.907959 25 H 2.175502 2.517155 4.302642 4.927760 4.457135 11 12 13 14 15 11 C 0.000000 12 H 1.086181 0.000000 13 H 1.091927 1.778436 0.000000 14 H 1.090618 1.782974 1.793049 0.000000 15 H 3.971405 4.422217 4.461824 4.454814 0.000000 16 C 5.037867 5.824168 4.792276 5.574638 3.276741 17 O 4.447816 5.276338 4.000451 4.996848 3.740872 18 C 6.365338 7.055865 6.152441 6.963772 3.941661 19 C 7.119326 7.761774 6.705797 7.809626 5.228358 20 H 7.363647 8.094173 6.843713 7.974158 5.863663 21 H 6.746439 7.283647 6.272194 7.542829 5.219304 22 H 8.097756 8.698903 7.731369 8.803312 5.869133 23 H 6.382500 6.951977 6.308442 7.042649 3.469262 24 H 7.004877 7.767147 6.851387 7.478815 4.354400 25 H 5.749239 6.473801 5.988059 6.042358 2.459843 16 17 18 19 20 16 C 0.000000 17 O 1.145244 0.000000 18 C 1.484320 2.469483 0.000000 19 C 2.472438 2.966265 1.528443 0.000000 20 H 2.743095 2.982790 2.173806 1.090862 0.000000 21 H 2.745329 2.964001 2.174757 1.089012 1.775090 22 H 3.398722 4.025974 2.130486 1.091046 1.774387 23 H 2.096170 3.109891 1.090818 2.195545 3.096375 24 H 2.083675 3.115769 1.094306 2.202388 2.552835 25 H 2.615383 3.559909 2.810851 4.337670 4.807944 21 22 23 24 25 21 H 0.000000 22 H 1.773688 0.000000 23 H 2.555207 2.496888 0.000000 24 H 3.102574 2.510234 1.737313 0.000000 25 H 4.842426 4.812122 2.646753 2.580731 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.429642 1.129166 1.134860 2 6 0 0.621839 0.243164 1.385395 3 6 0 1.551099 -0.015099 0.382371 4 6 0 1.502394 0.725565 -0.807557 5 6 0 0.544620 1.721051 -0.987973 6 6 0 -0.422130 1.954934 -0.024767 7 1 0 -1.192909 2.701046 -0.173987 8 1 0 0.557705 2.299910 -1.902207 9 1 0 2.226137 0.545038 -1.588344 10 8 0 2.458000 -0.986094 0.652922 11 6 0 3.432388 -1.324086 -0.348486 12 1 0 4.017296 -2.133375 0.078976 13 1 0 2.950773 -1.668271 -1.266030 14 1 0 4.075344 -0.467284 -0.553293 15 1 0 0.674263 -0.299652 2.318974 16 6 0 -1.479194 -0.220961 -0.149520 17 8 0 -0.893863 -0.580961 -1.065693 18 6 0 -2.810940 -0.401574 0.480588 19 6 0 -3.686843 -1.309573 -0.382237 20 1 0 -3.846215 -0.876838 -1.370832 21 1 0 -3.241907 -2.297207 -0.494301 22 1 0 -4.651493 -1.411194 0.117268 23 1 0 -2.657397 -0.793267 1.487011 24 1 0 -3.233515 0.598078 0.620696 25 1 0 -1.132730 1.323925 1.932191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6131563 0.6076703 0.5498900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 700.6850547470 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.72D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998509 0.054166 -0.001805 -0.006576 Ang= 6.26 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= 10479483. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1329 856. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1439 226. Error on total polarization charges = 0.01667 SCF Done: E(RB3LYP) = -539.254763374 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 0.008142872 0.003840358 -0.004622489 2 6 -0.000706609 -0.004490854 0.005363197 3 6 -0.003241484 0.006499713 0.011454449 4 6 0.002444863 0.001556076 -0.001523329 5 6 0.003936874 0.008388295 -0.001288426 6 6 0.001249080 0.000824265 0.001653237 7 1 -0.000465110 0.000714863 0.000842423 8 1 -0.000179352 0.000106395 -0.000484280 9 1 0.000467971 -0.000887065 0.000014293 10 8 0.002616347 -0.001655043 -0.007585306 11 6 -0.000324693 0.001187222 -0.000644096 12 1 0.000217465 0.000480785 -0.000089807 13 1 -0.000226195 0.000348302 -0.000380249 14 1 0.000773415 -0.000437647 0.000904366 15 1 -0.000859922 -0.000774528 0.000672685 16 6 -0.004626023 -0.008603700 -0.004819724 17 8 -0.009772350 -0.007765894 0.002349182 18 6 0.003249465 0.003500229 -0.000911762 19 6 -0.001178483 -0.001111745 -0.002255192 20 1 -0.001366414 0.000285926 0.000405029 21 1 -0.000401947 -0.000033907 -0.000207921 22 1 0.000406905 -0.000948693 0.000351322 23 1 -0.000245113 0.000518693 0.002877063 24 1 0.000373249 -0.001617835 0.000091554 25 1 -0.000284812 0.000075789 -0.002166219 ------------------------------------------------------------------- Cartesian Forces: Max 0.011454449 RMS 0.003358159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018843796 RMS 0.004592796 Search for a local minimum. Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 2.88D-03 DEPred=-3.86D-03 R=-7.45D-01 Trust test=-7.45D-01 RLast= 1.19D+00 DXMaxT set to 5.30D-01 ITU= -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00445 0.00514 0.00681 0.01189 Eigenvalues --- 0.01672 0.01714 0.01861 0.02039 0.02109 Eigenvalues --- 0.02271 0.02576 0.02843 0.02924 0.04326 Eigenvalues --- 0.05139 0.05532 0.05937 0.06059 0.06835 Eigenvalues --- 0.09238 0.09589 0.09743 0.10388 0.12113 Eigenvalues --- 0.12850 0.14813 0.15932 0.15946 0.15980 Eigenvalues --- 0.15995 0.16005 0.16021 0.16046 0.16085 Eigenvalues --- 0.16395 0.16909 0.19643 0.21999 0.22625 Eigenvalues --- 0.23819 0.25852 0.27146 0.28777 0.30432 Eigenvalues --- 0.31037 0.32663 0.33063 0.33677 0.34172 Eigenvalues --- 0.34246 0.34621 0.34810 0.34838 0.34920 Eigenvalues --- 0.34940 0.35033 0.35324 0.35681 0.35849 Eigenvalues --- 0.36186 0.37634 0.38762 0.39545 0.44981 Eigenvalues --- 0.49582 0.55099 0.91482 1.09744 RFO step: Lambda=-5.35299243D-03 EMin= 4.22245380D-03 Quartic linear search produced a step of -0.56243. Iteration 1 RMS(Cart)= 0.20126898 RMS(Int)= 0.00651410 Iteration 2 RMS(Cart)= 0.01254596 RMS(Int)= 0.00112297 Iteration 3 RMS(Cart)= 0.00008077 RMS(Int)= 0.00112250 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64115 0.00738 0.01827 0.00311 0.02003 2.66117 R2 2.69024 -0.00094 0.01084 -0.00703 0.00249 2.69273 R3 4.04156 0.01861 -0.19037 0.15166 -0.03871 4.00285 R4 2.04230 0.00138 0.00349 0.00833 0.01182 2.05413 R5 2.62956 0.00046 -0.00559 -0.00046 -0.00606 2.62350 R6 2.04315 0.00070 0.00164 -0.00222 -0.00057 2.04258 R7 2.65026 0.00430 0.00530 0.00072 0.00734 2.65760 R8 2.56230 -0.00813 0.00081 -0.01519 -0.01438 2.54792 R9 2.63268 0.00089 0.00770 -0.01488 -0.00583 2.62684 R10 2.04057 0.00074 0.00264 -0.00576 -0.00312 2.03746 R11 2.61648 -0.00248 -0.00794 0.00599 -0.00190 2.61458 R12 2.04499 0.00001 -0.00029 0.00067 0.00038 2.04537 R13 2.04671 -0.00084 0.00030 -0.00417 -0.00387 2.04284 R14 2.71654 -0.00058 0.00504 -0.01667 -0.01163 2.70490 R15 2.05259 -0.00013 -0.00105 0.00277 0.00173 2.05431 R16 2.06344 -0.00025 -0.00138 0.00361 0.00223 2.06568 R17 2.06097 0.00042 -0.00070 0.00403 0.00333 2.06430 R18 2.16420 0.00025 0.01338 -0.00487 0.00852 2.17272 R19 2.80496 -0.00089 0.00971 -0.00714 0.00256 2.80752 R20 2.88834 0.00270 -0.00184 0.00877 0.00693 2.89526 R21 2.06135 0.00173 0.00037 0.00343 0.00380 2.06514 R22 2.06794 -0.00079 0.00107 -0.00281 -0.00174 2.06620 R23 2.06143 -0.00130 0.00035 -0.00421 -0.00386 2.05757 R24 2.05794 -0.00009 0.00071 -0.00136 -0.00064 2.05729 R25 2.06178 -0.00056 -0.00009 -0.00127 -0.00135 2.06043 A1 2.10570 -0.00161 -0.00941 0.00623 0.00126 2.10695 A2 1.64753 -0.00088 0.06481 -0.01552 0.04813 1.69567 A3 2.06170 0.00348 -0.02117 0.01596 -0.00143 2.06027 A4 1.45009 0.01852 0.09723 -0.00238 0.09518 1.54527 A5 2.09423 -0.00304 -0.01565 -0.01346 -0.02460 2.06963 A6 1.81065 -0.01295 -0.03084 -0.02215 -0.05356 1.75709 A7 2.08387 -0.00032 0.01058 -0.01545 -0.00840 2.07548 A8 2.10543 0.00032 -0.00731 0.01202 0.00586 2.11130 A9 2.09076 0.00026 -0.00310 0.00719 0.00523 2.09599 A10 2.08332 -0.00147 -0.00885 0.01726 0.00798 2.09130 A11 2.02167 0.00242 0.00982 -0.01572 -0.00573 2.01594 A12 2.17818 -0.00096 -0.00096 -0.00163 -0.00241 2.17577 A13 2.10729 0.00100 0.00565 -0.00067 0.00594 2.11323 A14 2.09662 -0.00016 0.00544 -0.02230 -0.01734 2.07928 A15 2.07899 -0.00086 -0.01103 0.02299 0.01148 2.09047 A16 2.10672 -0.00048 0.00138 -0.01080 -0.00971 2.09701 A17 2.07523 0.00078 -0.00455 0.01889 0.01452 2.08976 A18 2.10110 -0.00030 0.00324 -0.00832 -0.00490 2.09621 A19 2.06277 0.00253 0.00127 0.01531 0.01253 2.07530 A20 2.10372 -0.00201 -0.00023 -0.01106 -0.01086 2.09286 A21 2.11463 -0.00033 -0.00121 0.00106 0.00027 2.11490 A22 2.07457 0.00077 -0.00021 0.00720 0.00700 2.08157 A23 1.84008 -0.00038 -0.00522 0.01373 0.00847 1.84855 A24 1.93961 -0.00097 -0.00423 0.00713 0.00287 1.94249 A25 1.92378 0.00195 -0.00163 0.01939 0.01771 1.94149 A26 1.91066 0.00039 0.00431 -0.01246 -0.00815 1.90250 A27 1.91961 -0.00073 0.00181 -0.01273 -0.01098 1.90863 A28 1.92821 -0.00028 0.00453 -0.01426 -0.00978 1.91844 A29 2.01312 0.01814 0.01487 0.01703 0.03167 2.04480 A30 1.83607 -0.01351 0.03591 -0.04764 -0.01192 1.82416 A31 2.43397 -0.00464 -0.05079 0.03041 -0.02051 2.41347 A32 1.92496 0.00484 0.00794 0.01082 0.01875 1.94372 A33 1.88501 -0.00302 0.00679 -0.03142 -0.02452 1.86049 A34 1.86467 -0.00113 -0.00525 0.01344 0.00811 1.87278 A35 1.96945 -0.00075 -0.00189 -0.00409 -0.00579 1.96366 A36 1.97541 -0.00181 -0.00912 0.00386 -0.00541 1.97000 A37 1.83822 0.00157 0.00149 0.00627 0.00781 1.84603 A38 1.93869 0.00059 -0.00066 0.00662 0.00596 1.94465 A39 1.94198 0.00001 0.00017 -0.00037 -0.00019 1.94179 A40 1.87923 0.00113 0.00571 -0.00002 0.00568 1.88491 A41 1.90307 -0.00024 -0.00276 0.00082 -0.00194 1.90114 A42 1.89935 -0.00083 -0.00128 -0.00311 -0.00441 1.89494 A43 1.90062 -0.00070 -0.00116 -0.00426 -0.00541 1.89521 D1 -0.20895 -0.00214 0.00792 0.07183 0.07876 -0.13019 D2 3.01760 -0.00564 0.00567 0.02045 0.02511 3.04271 D3 1.26688 0.01884 0.15853 0.06007 0.21840 1.48528 D4 -1.78975 0.01534 0.15628 0.00869 0.16475 -1.62500 D5 -3.12898 0.00416 0.15372 0.02929 0.18397 -2.94501 D6 0.09758 0.00066 0.15147 -0.02209 0.13032 0.22790 D7 0.16111 0.00084 0.00890 -0.09998 -0.09096 0.07015 D8 -3.04869 0.00400 0.00611 -0.01217 -0.00604 -3.05473 D9 -1.42758 -0.00925 -0.12297 -0.07977 -0.20318 -1.63077 D10 1.64581 -0.00608 -0.12577 0.00804 -0.11826 1.52754 D11 3.07702 -0.00475 -0.14106 -0.05288 -0.19378 2.88325 D12 -0.13278 -0.00158 -0.14386 0.03493 -0.10886 -0.24163 D13 -1.01792 0.00354 0.17770 -0.14229 0.03955 -0.97837 D14 2.11927 0.00145 0.18407 -0.17740 0.00962 2.12889 D15 1.08305 0.00233 0.18406 -0.13458 0.04667 1.12972 D16 -2.06295 0.00024 0.19043 -0.16969 0.01674 -2.04621 D17 -3.11875 0.00316 0.18765 -0.14889 0.03921 -3.07954 D18 0.01844 0.00108 0.19402 -0.18400 0.00928 0.02772 D19 0.12130 0.00176 -0.01544 -0.01084 -0.02650 0.09480 D20 -3.02711 -0.00014 -0.01448 -0.02481 -0.03941 -3.06652 D21 -3.10453 0.00524 -0.01342 0.04035 0.02671 -3.07782 D22 0.03025 0.00333 -0.01246 0.02638 0.01380 0.04405 D23 0.01061 -0.00001 0.00673 -0.01807 -0.01132 -0.00071 D24 3.12643 -0.00099 0.00950 -0.01701 -0.00746 3.11898 D25 -3.12351 0.00206 0.00565 -0.00271 0.00286 -3.12065 D26 -0.00770 0.00108 0.00841 -0.00164 0.00672 -0.00097 D27 3.12083 0.00155 0.01146 -0.00644 0.00493 3.12576 D28 -0.02799 -0.00047 0.01246 -0.02119 -0.00864 -0.03663 D29 -0.05751 -0.00153 0.01138 -0.01476 -0.00319 -0.06070 D30 3.10125 -0.00135 0.00102 0.00047 0.00159 3.10284 D31 3.10960 -0.00057 0.00846 -0.01515 -0.00666 3.10295 D32 -0.01482 -0.00038 -0.00191 0.00007 -0.00188 -0.01670 D33 -0.02744 0.00086 -0.01989 0.07260 0.05291 0.02547 D34 -3.10038 -0.00226 -0.01712 -0.01530 -0.03268 -3.13306 D35 3.09673 0.00067 -0.00937 0.05741 0.04831 -3.13815 D36 0.02378 -0.00245 -0.00660 -0.03049 -0.03728 -0.01350 D37 -3.11211 -0.00000 0.01250 -0.05943 -0.04688 3.12420 D38 -1.04360 -0.00027 0.01240 -0.06246 -0.05008 -1.09368 D39 1.10016 0.00007 0.01414 -0.06220 -0.04807 1.05208 D40 3.10001 0.00160 0.03627 -0.01948 0.01648 3.11649 D41 -1.02361 0.00175 0.04374 -0.03845 0.00479 -1.01882 D42 0.94635 0.00161 0.04606 -0.03941 0.00613 0.95248 D43 -0.04770 -0.00122 0.04457 -0.06846 -0.02331 -0.07101 D44 2.11186 -0.00107 0.05204 -0.08743 -0.03500 2.07687 D45 -2.20136 -0.00121 0.05436 -0.08839 -0.03366 -2.23502 D46 -1.06159 -0.00056 0.00550 -0.01812 -0.01261 -1.07421 D47 1.06211 -0.00045 0.00164 -0.01272 -0.01107 1.05104 D48 -3.13961 -0.00059 0.00391 -0.01815 -0.01425 3.12933 D49 3.11177 0.00038 -0.00770 0.01725 0.00955 3.12131 D50 -1.04772 0.00050 -0.01156 0.02265 0.01109 -1.03663 D51 1.03375 0.00035 -0.00929 0.01722 0.00791 1.04166 D52 1.02624 0.00019 -0.00177 0.00923 0.00747 1.03371 D53 -3.13325 0.00030 -0.00563 0.01463 0.00901 -3.12424 D54 -1.05178 0.00016 -0.00337 0.00920 0.00584 -1.04594 Item Value Threshold Converged? Maximum Force 0.018844 0.000450 NO RMS Force 0.004593 0.000300 NO Maximum Displacement 0.562410 0.001800 NO RMS Displacement 0.203209 0.001200 NO Predicted change in Energy=-5.461865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330997 0.648824 -0.430987 2 6 0 0.200649 0.650607 0.971199 3 6 0 1.255347 0.183983 1.744012 4 6 0 2.469098 -0.171759 1.129149 5 6 0 2.634599 -0.065455 -0.246929 6 6 0 1.575586 0.327456 -1.045928 7 1 0 1.683637 0.408064 -2.118516 8 1 0 3.589568 -0.310961 -0.693325 9 1 0 3.287862 -0.512834 1.742137 10 8 0 1.023863 0.131658 3.071263 11 6 0 2.050149 -0.355806 3.941863 12 1 0 1.644677 -0.287456 4.948192 13 1 0 2.291567 -1.399736 3.725490 14 1 0 2.951919 0.256806 3.872479 15 1 0 -0.713303 0.980883 1.444402 16 6 0 -0.281916 -1.353466 -0.750373 17 8 0 0.297071 -2.174963 -0.191941 18 6 0 -1.448023 -1.244663 -1.664477 19 6 0 -2.000682 -2.625793 -2.031087 20 1 0 -1.257712 -3.225196 -2.554762 21 1 0 -2.330494 -3.166663 -1.145712 22 1 0 -2.857617 -2.481778 -2.689677 23 1 0 -2.186437 -0.620174 -1.155529 24 1 0 -1.124622 -0.670956 -2.537268 25 1 0 -0.414613 1.183086 -1.014247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408232 0.000000 3 C 2.408551 1.388295 0.000000 4 C 2.771075 2.418076 1.406342 0.000000 5 C 2.418813 2.814373 2.434831 1.390066 0.000000 6 C 1.424933 2.462454 2.811922 2.403859 1.383577 7 H 2.176087 3.435756 3.892655 3.391235 2.152066 8 H 3.407095 3.896155 3.410890 2.143885 1.082362 9 H 3.849021 3.388041 2.148645 1.078175 2.140860 10 O 3.607392 2.314575 1.348302 2.439789 3.693741 11 C 4.804849 3.641203 2.398673 2.849693 4.239324 12 H 5.615864 4.333780 3.261993 3.908726 5.293252 13 H 5.031573 4.020194 2.740104 2.877574 4.204532 14 H 5.053981 4.017709 2.722872 2.818269 4.144160 15 H 2.172075 1.080886 2.144855 3.399360 3.894083 16 C 2.118215 2.685701 3.308909 3.535125 3.227768 17 O 2.834090 3.057129 3.198567 3.236635 3.149140 18 C 2.876057 3.641011 4.578977 4.929432 4.479707 19 C 4.326680 4.959272 5.722581 5.999025 5.587878 20 H 4.694938 5.438848 6.034685 6.064964 5.519071 21 H 4.706624 5.045746 5.695225 6.097584 5.922622 22 H 5.006957 5.706737 6.609111 6.949354 6.478432 23 H 2.910805 3.440354 4.571638 5.205269 4.937170 24 H 2.880462 3.976457 4.972376 5.158161 4.443425 25 H 1.086997 2.145711 3.375643 3.839992 3.383094 6 7 8 9 10 6 C 0.000000 7 H 1.081026 0.000000 8 H 2.141968 2.486110 0.000000 9 H 3.378059 4.280915 2.462367 0.000000 10 O 4.158606 5.238847 4.577213 2.703265 0.000000 11 C 5.056691 6.119316 4.884342 2.528911 1.431372 12 H 6.025974 7.100960 5.967400 3.609660 2.020872 13 H 5.124671 6.147368 4.732459 2.390165 2.092905 14 H 5.107838 6.125638 4.644945 2.289882 2.091652 15 H 3.444957 4.332186 4.975283 4.281258 2.526976 16 C 2.522531 2.972911 4.009795 4.434251 4.302971 17 O 2.937005 3.508032 3.816599 3.930415 4.061679 18 C 3.463578 3.570007 5.214620 5.879558 5.516495 19 C 4.741510 4.773483 6.196689 6.831582 6.541054 20 H 4.788058 4.694936 5.954313 6.817807 6.937306 21 H 5.241783 5.462442 6.588386 6.851891 6.317714 22 H 5.499727 5.412985 7.089716 7.828450 7.421885 23 H 3.881086 4.118505 5.802713 6.194831 5.360695 24 H 3.242228 3.037425 5.074772 6.148847 6.059356 25 H 2.166564 2.494538 4.285864 4.917531 4.457141 11 12 13 14 15 11 C 0.000000 12 H 1.087095 0.000000 13 H 1.093109 1.775002 0.000000 14 H 1.092382 1.778275 1.789357 0.000000 15 H 3.957362 4.409682 4.460936 4.455749 0.000000 16 C 5.333941 6.109155 5.163168 5.866977 3.233005 17 O 4.844683 5.639122 4.463772 5.429662 3.695652 18 C 6.667707 7.362637 6.562037 7.229922 3.893328 19 C 7.565593 8.213817 7.284559 8.227376 5.171507 20 H 7.834633 8.564373 7.441186 8.435328 5.829305 21 H 7.278349 7.824799 6.943637 8.050234 5.150353 22 H 8.519580 9.133605 8.296944 9.182181 5.803337 23 H 6.633397 7.214121 6.669676 7.242420 3.390154 24 H 7.222023 7.990506 7.171025 7.652697 4.330295 25 H 5.745108 6.477178 6.038169 6.005965 2.484966 16 17 18 19 20 16 C 0.000000 17 O 1.149752 0.000000 18 C 1.485675 2.465598 0.000000 19 C 2.492630 2.977478 1.532108 0.000000 20 H 2.776936 3.017161 2.179755 1.088817 0.000000 21 H 2.764173 2.966015 2.177603 1.088671 1.771922 22 H 3.415879 4.035453 2.137392 1.090330 1.769341 23 H 2.080642 3.084426 1.092827 2.196273 3.099439 24 H 2.090208 3.127908 1.093386 2.201157 2.557765 25 H 2.553690 3.529755 2.717481 4.249369 4.745203 21 22 23 24 25 21 H 0.000000 22 H 1.769394 0.000000 23 H 2.550580 2.503930 0.000000 24 H 3.101469 2.511092 1.743339 0.000000 25 H 4.754808 4.712384 2.532008 2.502234 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.422737 0.888681 1.123614 2 6 0 0.593215 -0.073715 1.280954 3 6 0 1.628461 -0.114195 0.356838 4 6 0 1.709693 0.868512 -0.645903 5 6 0 0.766802 1.886334 -0.731201 6 6 0 -0.313947 1.906596 0.132429 7 1 0 -1.061115 2.685783 0.075639 8 1 0 0.870339 2.651875 -1.489314 9 1 0 2.530030 0.838638 -1.344914 10 8 0 2.513890 -1.117757 0.520534 11 6 0 3.602860 -1.247119 -0.399377 12 1 0 4.181066 -2.102242 -0.058466 13 1 0 3.244740 -1.441129 -1.413772 14 1 0 4.235134 -0.356349 -0.391926 15 1 0 0.559288 -0.791345 2.088524 16 6 0 -1.627743 -0.217385 -0.222274 17 8 0 -1.130450 -0.584588 -1.191702 18 6 0 -2.944659 -0.322793 0.457323 19 6 0 -3.960772 -1.075088 -0.408080 20 1 0 -4.143428 -0.556868 -1.348084 21 1 0 -3.623341 -2.087625 -0.622823 22 1 0 -4.898496 -1.131290 0.145395 23 1 0 -2.763145 -0.817336 1.414794 24 1 0 -3.265693 0.692954 0.703668 25 1 0 -1.119938 1.034734 1.944675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7041721 0.5533051 0.5014799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.8460697041 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.83D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999919 -0.009228 -0.000186 0.008794 Ang= -1.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998125 -0.059292 0.001645 0.015132 Ang= -7.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1884 103. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1481 1222. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -539.260230309 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 0.003307989 0.005310485 -0.002843756 2 6 0.002616867 -0.001254989 -0.004765543 3 6 -0.003550130 0.000871130 0.006045466 4 6 -0.002079655 0.000194929 0.002759878 5 6 -0.002769197 -0.001807348 -0.004427202 6 6 -0.000013040 0.005632884 0.002918538 7 1 -0.000248539 -0.000020121 -0.000610598 8 1 -0.000028812 -0.000406901 0.000641215 9 1 0.002507353 -0.000942519 -0.000245482 10 8 0.001538264 -0.000964546 -0.001420928 11 6 0.002892044 -0.001168268 0.002717543 12 1 -0.000567453 0.000706338 -0.000899316 13 1 -0.000767520 0.000795168 -0.001251365 14 1 -0.000642497 0.000409727 -0.000014677 15 1 -0.000566667 -0.000275624 0.000582843 16 6 -0.000618070 -0.010914305 0.000333447 17 8 -0.001967591 0.005740293 -0.000047347 18 6 0.000753225 0.003188927 -0.001055742 19 6 -0.000132065 -0.000079233 0.000130293 20 1 0.000295186 0.000052563 -0.000166297 21 1 -0.000213270 -0.000058606 0.000065829 22 1 0.000109740 0.000250522 0.000039073 23 1 -0.000467554 0.000151984 0.001049298 24 1 0.000300378 -0.000844993 -0.000200317 25 1 0.000311014 -0.004567498 0.000665147 ------------------------------------------------------------------- Cartesian Forces: Max 0.010914305 RMS 0.002421063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005112969 RMS 0.001332727 Search for a local minimum. Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 DE= -2.59D-03 DEPred=-5.46D-03 R= 4.74D-01 Trust test= 4.74D-01 RLast= 9.36D-01 DXMaxT set to 5.30D-01 ITU= 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00486 0.00538 0.00683 0.01141 Eigenvalues --- 0.01669 0.01716 0.01851 0.02095 0.02206 Eigenvalues --- 0.02297 0.02555 0.02891 0.03038 0.04253 Eigenvalues --- 0.05133 0.05496 0.05895 0.06092 0.06874 Eigenvalues --- 0.09106 0.09626 0.09704 0.10301 0.12051 Eigenvalues --- 0.12819 0.14830 0.15685 0.15978 0.15995 Eigenvalues --- 0.15997 0.16006 0.16009 0.16045 0.16115 Eigenvalues --- 0.16292 0.16889 0.19581 0.22020 0.22384 Eigenvalues --- 0.23421 0.25599 0.26718 0.28235 0.30552 Eigenvalues --- 0.31334 0.32577 0.33389 0.34153 0.34171 Eigenvalues --- 0.34259 0.34622 0.34808 0.34837 0.34921 Eigenvalues --- 0.34941 0.35109 0.35283 0.35612 0.35845 Eigenvalues --- 0.36048 0.36485 0.38730 0.39635 0.45371 Eigenvalues --- 0.49241 0.55142 0.93251 1.09451 RFO step: Lambda=-1.60208500D-03 EMin= 4.23635549D-03 Quartic linear search produced a step of -0.08460. Iteration 1 RMS(Cart)= 0.02996534 RMS(Int)= 0.00055896 Iteration 2 RMS(Cart)= 0.00091616 RMS(Int)= 0.00014133 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00014133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 0.00055 0.00105 -0.00426 -0.00316 2.65801 R2 2.69273 -0.00395 0.00142 -0.01697 -0.01550 2.67723 R3 4.00285 0.00296 -0.02536 0.12150 0.09614 4.09899 R4 2.05413 -0.00281 -0.00048 -0.00957 -0.01004 2.04408 R5 2.62350 0.00212 -0.00033 0.00313 0.00280 2.62630 R6 2.04258 0.00066 0.00030 0.00106 0.00136 2.04393 R7 2.65760 0.00057 0.00018 0.00298 0.00311 2.66071 R8 2.54792 -0.00128 0.00134 -0.00183 -0.00049 2.54743 R9 2.62684 0.00280 0.00165 0.00197 0.00358 2.63042 R10 2.03746 0.00206 0.00066 -0.00067 -0.00001 2.03745 R11 2.61458 -0.00197 -0.00103 -0.00017 -0.00120 2.61339 R12 2.04537 -0.00021 -0.00008 -0.00022 -0.00030 2.04507 R13 2.04284 0.00058 0.00037 -0.00022 0.00015 2.04299 R14 2.70490 0.00076 0.00174 -0.00121 0.00053 2.70544 R15 2.05431 -0.00058 -0.00030 0.00002 -0.00028 2.05403 R16 2.06568 -0.00067 -0.00040 -0.00097 -0.00137 2.06431 R17 2.06430 -0.00030 -0.00039 0.00050 0.00012 2.06442 R18 2.17272 -0.00511 0.00129 -0.01156 -0.01026 2.16245 R19 2.80752 -0.00026 0.00124 -0.00073 0.00051 2.80803 R20 2.89526 -0.00016 -0.00086 0.00105 0.00019 2.89545 R21 2.06514 0.00089 -0.00027 0.00131 0.00105 2.06619 R22 2.06620 -0.00020 0.00031 -0.00123 -0.00092 2.06528 R23 2.05757 0.00027 0.00038 -0.00079 -0.00041 2.05715 R24 2.05729 0.00015 0.00016 0.00002 0.00019 2.05748 R25 2.06043 -0.00008 0.00010 -0.00058 -0.00048 2.05994 A1 2.10695 -0.00019 -0.00152 0.00385 0.00219 2.10915 A2 1.69567 -0.00159 0.00568 -0.02442 -0.01875 1.67692 A3 2.06027 0.00093 -0.00306 0.01583 0.01178 2.07205 A4 1.54527 0.00258 0.00657 -0.01710 -0.01051 1.53475 A5 2.06963 -0.00049 -0.00027 0.00727 0.00623 2.07586 A6 1.75709 -0.00182 -0.00011 -0.04235 -0.04234 1.71476 A7 2.07548 0.00234 0.00230 0.00062 0.00304 2.07852 A8 2.11130 -0.00079 -0.00160 0.00363 0.00201 2.11331 A9 2.09599 -0.00154 -0.00091 -0.00398 -0.00491 2.09107 A10 2.09130 -0.00328 -0.00201 -0.00291 -0.00492 2.08638 A11 2.01594 0.00444 0.00196 0.00357 0.00554 2.02147 A12 2.17577 -0.00116 0.00006 -0.00068 -0.00061 2.17515 A13 2.11323 -0.00020 0.00035 -0.00256 -0.00225 2.11098 A14 2.07928 0.00187 0.00228 0.00429 0.00659 2.08587 A15 2.09047 -0.00167 -0.00263 -0.00177 -0.00438 2.08609 A16 2.09701 0.00127 0.00103 0.00064 0.00166 2.09867 A17 2.08976 -0.00129 -0.00191 0.00185 -0.00008 2.08968 A18 2.09621 0.00002 0.00090 -0.00230 -0.00142 2.09479 A19 2.07530 0.00007 -0.00087 0.00118 0.00045 2.07574 A20 2.09286 -0.00033 0.00088 -0.00334 -0.00246 2.09040 A21 2.11490 0.00028 -0.00021 0.00235 0.00213 2.11703 A22 2.08157 0.00013 -0.00062 0.00146 0.00084 2.08240 A23 1.84855 -0.00116 -0.00150 -0.00087 -0.00236 1.84619 A24 1.94249 -0.00166 -0.00088 -0.00261 -0.00348 1.93901 A25 1.94149 -0.00031 -0.00174 0.00044 -0.00130 1.94020 A26 1.90250 0.00158 0.00134 0.00356 0.00491 1.90741 A27 1.90863 0.00049 0.00120 -0.00126 -0.00005 1.90858 A28 1.91844 0.00105 0.00151 0.00077 0.00228 1.92072 A29 2.04480 -0.00147 -0.00044 0.00511 0.00458 2.04938 A30 1.82416 -0.00317 0.00641 -0.04169 -0.03538 1.78878 A31 2.41347 0.00463 -0.00591 0.03529 0.02924 2.44271 A32 1.94372 0.00041 -0.00039 0.00246 0.00208 1.94580 A33 1.86049 -0.00038 0.00310 -0.00809 -0.00499 1.85550 A34 1.87278 -0.00001 -0.00148 -0.00043 -0.00189 1.87088 A35 1.96366 -0.00001 0.00021 -0.00084 -0.00061 1.96305 A36 1.97000 -0.00054 -0.00091 -0.00337 -0.00427 1.96574 A37 1.84603 0.00054 -0.00044 0.01030 0.00985 1.85588 A38 1.94465 -0.00029 -0.00060 0.00124 0.00063 1.94528 A39 1.94179 0.00026 0.00004 0.00156 0.00160 1.94339 A40 1.88491 -0.00037 0.00038 -0.00472 -0.00434 1.88056 A41 1.90114 0.00013 -0.00025 0.00324 0.00298 1.90412 A42 1.89494 0.00022 0.00018 -0.00036 -0.00019 1.89476 A43 1.89521 0.00006 0.00028 -0.00114 -0.00085 1.89436 D1 -0.13019 -0.00036 -0.00547 0.00218 -0.00323 -0.13342 D2 3.04271 -0.00042 -0.00127 -0.00748 -0.00873 3.03398 D3 1.48528 0.00169 0.00537 -0.03196 -0.02650 1.45878 D4 -1.62500 0.00163 0.00957 -0.04162 -0.03200 -1.65701 D5 -2.94501 -0.00111 0.00756 -0.09137 -0.08384 -3.02884 D6 0.22790 -0.00117 0.01176 -0.10103 -0.08934 0.13856 D7 0.07015 0.00096 0.00903 0.01320 0.02227 0.09242 D8 -3.05473 -0.00031 0.00143 0.00028 0.00177 -3.05296 D9 -1.63077 0.00128 -0.00131 0.05163 0.05029 -1.58047 D10 1.52754 0.00001 -0.00891 0.03871 0.02979 1.55733 D11 2.88325 0.00197 -0.00483 0.10880 0.10407 2.98731 D12 -0.24163 0.00070 -0.01243 0.09588 0.08356 -0.15807 D13 -0.97837 0.00077 0.02338 0.02600 0.04952 -0.92885 D14 2.12889 0.00055 0.02687 -0.00227 0.02511 2.15401 D15 1.12972 0.00085 0.02374 0.02654 0.04987 1.17959 D16 -2.04621 0.00062 0.02723 -0.00173 0.02547 -2.02074 D17 -3.07954 0.00073 0.02491 0.02736 0.05197 -3.02756 D18 0.02772 0.00050 0.02840 -0.00091 0.02757 0.05529 D19 0.09480 -0.00046 -0.00008 -0.01198 -0.01209 0.08271 D20 -3.06652 -0.00041 0.00116 -0.01283 -0.01173 -3.07825 D21 -3.07782 -0.00039 -0.00428 -0.00227 -0.00653 -3.08435 D22 0.04405 -0.00034 -0.00304 -0.00311 -0.00617 0.03788 D23 -0.00071 0.00036 0.00197 0.00589 0.00779 0.00709 D24 3.11898 0.00038 0.00206 0.00408 0.00609 3.12507 D25 -3.12065 0.00024 0.00061 0.00678 0.00733 -3.11332 D26 -0.00097 0.00026 0.00070 0.00496 0.00563 0.00466 D27 3.12576 0.00107 0.00131 0.01338 0.01471 3.14047 D28 -0.03663 0.00110 0.00261 0.01246 0.01504 -0.02159 D29 -0.06070 0.00046 0.00198 0.01000 0.01196 -0.04873 D30 3.10284 0.00013 0.00002 -0.00009 -0.00006 3.10279 D31 3.10295 0.00039 0.00184 0.01175 0.01353 3.11647 D32 -0.01670 0.00007 -0.00013 0.00166 0.00151 -0.01519 D33 0.02547 -0.00111 -0.00747 -0.01895 -0.02639 -0.00092 D34 -3.13306 0.00016 0.00019 -0.00591 -0.00561 -3.13867 D35 -3.13815 -0.00080 -0.00550 -0.00877 -0.01432 3.13071 D36 -0.01350 0.00047 0.00216 0.00426 0.00646 -0.00703 D37 3.12420 0.00020 0.00585 0.00223 0.00807 3.13228 D38 -1.09368 0.00052 0.00610 0.00459 0.01070 -1.08298 D39 1.05208 0.00047 0.00619 0.00403 0.01023 1.06232 D40 3.11649 0.00019 0.00406 -0.01633 -0.01213 3.10436 D41 -1.01882 0.00018 0.00617 -0.02121 -0.01491 -1.03373 D42 0.95248 0.00061 0.00641 -0.01340 -0.00684 0.94564 D43 -0.07101 -0.00039 0.00868 -0.05584 -0.04730 -0.11831 D44 2.07687 -0.00040 0.01079 -0.06072 -0.05008 2.02679 D45 -2.23502 0.00004 0.01102 -0.05291 -0.04201 -2.27703 D46 -1.07421 -0.00011 0.00190 -0.00047 0.00143 -1.07277 D47 1.05104 0.00004 0.00118 0.00565 0.00684 1.05787 D48 3.12933 0.00003 0.00179 0.00222 0.00402 3.13335 D49 3.12131 0.00010 -0.00197 0.00875 0.00678 3.12810 D50 -1.03663 0.00025 -0.00268 0.01486 0.01219 -1.02444 D51 1.04166 0.00024 -0.00207 0.01144 0.00937 1.05103 D52 1.03371 -0.00021 -0.00090 -0.00162 -0.00252 1.03118 D53 -3.12424 -0.00006 -0.00161 0.00449 0.00288 -3.12136 D54 -1.04594 -0.00007 -0.00100 0.00106 0.00006 -1.04588 Item Value Threshold Converged? Maximum Force 0.005113 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.131638 0.001800 NO RMS Displacement 0.030468 0.001200 NO Predicted change in Energy=-8.837345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326468 0.677425 -0.425301 2 6 0 0.199926 0.671019 0.975541 3 6 0 1.249846 0.186683 1.746619 4 6 0 2.452980 -0.192672 1.121326 5 6 0 2.609167 -0.081770 -0.257391 6 6 0 1.558160 0.351570 -1.044877 7 1 0 1.659858 0.441414 -2.117432 8 1 0 3.554694 -0.345028 -0.713283 9 1 0 3.272566 -0.553894 1.721534 10 8 0 1.029461 0.140023 3.075705 11 6 0 2.060808 -0.347932 3.940495 12 1 0 1.658090 -0.280990 4.947861 13 1 0 2.301467 -1.389693 3.716620 14 1 0 2.960162 0.268030 3.868468 15 1 0 -0.706622 1.013479 1.455915 16 6 0 -0.277478 -1.384945 -0.719977 17 8 0 0.277973 -2.187256 -0.122281 18 6 0 -1.424917 -1.253319 -1.654909 19 6 0 -1.987727 -2.622855 -2.048956 20 1 0 -1.242595 -3.226246 -2.564462 21 1 0 -2.347947 -3.168697 -1.178485 22 1 0 -2.826594 -2.455477 -2.724642 23 1 0 -2.164341 -0.627845 -1.147450 24 1 0 -1.075480 -0.678628 -2.516331 25 1 0 -0.446753 1.151307 -1.014877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406560 0.000000 3 C 2.410537 1.389776 0.000000 4 C 2.769688 2.417327 1.407989 0.000000 5 C 2.411490 2.809138 2.436365 1.391960 0.000000 6 C 1.416729 2.455389 2.813307 2.406104 1.382944 7 H 2.167242 3.427915 3.894083 3.394209 2.152826 8 H 3.398497 3.890880 3.412647 2.145408 1.082203 9 H 3.847667 3.390876 2.154177 1.078171 2.139893 10 O 3.611099 2.319650 1.348042 2.440633 3.695157 11 C 4.808270 3.645833 2.399284 2.850547 4.241908 12 H 5.618064 4.337268 3.260879 3.909223 5.295175 13 H 5.032803 4.022005 2.733454 2.862057 4.195009 14 H 5.053751 4.018748 2.726544 2.831302 4.155511 15 H 2.172367 1.081604 2.143798 3.398505 3.889658 16 C 2.169091 2.707339 3.299520 3.502472 3.200776 17 O 2.881071 3.062849 3.173785 3.202433 3.144168 18 C 2.882197 3.641766 4.560521 4.885748 4.427123 19 C 4.345527 4.978255 5.725537 5.972969 5.549618 20 H 4.719811 5.459044 6.037033 6.036960 5.481458 21 H 4.744728 5.086738 5.723541 6.098750 5.911896 22 H 5.004383 5.711931 6.602314 6.912717 6.424119 23 H 2.903336 3.432768 4.549260 5.162981 4.886388 24 H 2.859501 3.954918 4.932408 5.091044 4.362989 25 H 1.081682 2.147239 3.381540 3.844229 3.381259 6 7 8 9 10 6 C 0.000000 7 H 1.081105 0.000000 8 H 2.140410 2.486067 0.000000 9 H 3.378178 4.281253 2.459991 0.000000 10 O 4.159744 5.239934 4.579138 2.710502 0.000000 11 C 5.059239 6.122279 4.887674 2.536645 1.431655 12 H 6.026859 7.102129 5.970742 3.618038 2.019256 13 H 5.124096 6.148233 4.720799 2.371068 2.090168 14 H 5.110142 6.127956 4.660660 2.320017 2.091044 15 H 3.438215 4.323921 4.970893 4.284991 2.529947 16 C 2.547668 3.006947 3.970770 4.387988 4.294278 17 O 2.989264 3.577727 3.805258 3.877514 4.025926 18 C 3.441882 3.549912 5.148609 5.827170 5.508547 19 C 4.735894 4.764379 6.139296 6.794695 6.557368 20 H 4.791047 4.698488 5.894257 6.774800 6.950215 21 H 5.260019 5.475127 6.559778 6.843791 6.360240 22 H 5.470575 5.374842 7.015725 7.783589 7.433021 23 H 3.850557 4.087625 5.742460 6.147886 5.350237 24 H 3.187874 2.982564 4.980039 6.072937 6.030907 25 H 2.158739 2.481408 4.282704 4.922296 4.464837 11 12 13 14 15 11 C 0.000000 12 H 1.086945 0.000000 13 H 1.092384 1.777389 0.000000 14 H 1.092444 1.778174 1.790246 0.000000 15 H 3.960460 4.411485 4.464821 4.452124 0.000000 16 C 5.316294 6.090117 5.131703 5.853927 3.266667 17 O 4.802891 5.589715 4.412233 5.398948 3.702004 18 C 6.654213 7.351662 6.538950 7.214646 3.915552 19 C 7.578881 8.229931 7.291073 8.237398 5.210401 20 H 7.842935 8.574585 7.442130 8.441310 5.867365 21 H 7.321051 7.868882 6.981688 8.090664 5.208129 22 H 8.529507 9.149212 8.301973 9.185485 5.831380 23 H 6.619473 7.203062 6.647032 7.226518 3.405349 24 H 7.185838 7.958938 7.124540 7.612373 4.333362 25 H 5.752503 6.483524 6.032948 6.019494 2.488241 16 17 18 19 20 16 C 0.000000 17 O 1.144320 0.000000 18 C 1.485947 2.474070 0.000000 19 C 2.494706 3.005865 1.532207 0.000000 20 H 2.779202 3.058738 2.180130 1.088599 0.000000 21 H 2.771073 2.995706 2.178908 1.088770 1.773710 22 H 3.415071 4.059872 2.134060 1.090075 1.768839 23 H 2.077543 3.073700 1.093380 2.196354 3.099875 24 H 2.088679 3.136761 1.092897 2.197875 2.553546 25 H 2.558944 3.531000 2.673700 4.205737 4.711427 21 22 23 24 25 21 H 0.000000 22 H 1.768724 0.000000 23 H 2.547666 2.503268 0.000000 24 H 3.099911 2.503395 1.749867 0.000000 25 H 4.722684 4.647131 2.476503 2.449148 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.415297 0.928386 1.126697 2 6 0 0.601633 -0.028393 1.296513 3 6 0 1.625269 -0.100092 0.359227 4 6 0 1.680678 0.846092 -0.681974 5 6 0 0.729633 1.857613 -0.781431 6 6 0 -0.323187 1.914314 0.113494 7 1 0 -1.072779 2.690784 0.050312 8 1 0 0.811602 2.595811 -1.568520 9 1 0 2.483656 0.799321 -1.399951 10 8 0 2.522551 -1.088978 0.544177 11 6 0 3.607689 -1.232422 -0.378611 12 1 0 4.190463 -2.077181 -0.020553 13 1 0 3.241980 -1.447163 -1.385312 14 1 0 4.235690 -0.338613 -0.391009 15 1 0 0.584637 -0.719795 2.128103 16 6 0 -1.615673 -0.252395 -0.240712 17 8 0 -1.096344 -0.672344 -1.169910 18 6 0 -2.929578 -0.308141 0.451087 19 6 0 -3.969396 -1.067428 -0.379529 20 1 0 -4.149161 -0.578910 -1.335606 21 1 0 -3.660044 -2.096015 -0.557658 22 1 0 -4.901784 -1.078763 0.185084 23 1 0 -2.746078 -0.777475 1.421413 24 1 0 -3.228845 0.722085 0.659646 25 1 0 -1.149623 1.051281 1.911362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7020795 0.5541783 0.5033815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.8872831128 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.78D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999909 0.013334 -0.000688 -0.001892 Ang= 1.55 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= 10807212. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1895 1267. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1894 1266. Error on total polarization charges = 0.01704 SCF Done: E(RB3LYP) = -539.261422494 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 0.001437096 0.003466027 0.001848929 2 6 0.001224512 -0.000716610 -0.003635725 3 6 -0.000832143 0.001566585 0.003874506 4 6 -0.002167022 0.000229242 0.000870416 5 6 -0.000721696 -0.000111906 -0.000877266 6 6 0.000011248 0.000916704 -0.000074105 7 1 0.000245273 -0.000202305 -0.000583440 8 1 0.000193476 -0.000399705 0.000758675 9 1 0.002028178 -0.000936519 0.000191883 10 8 0.000619268 -0.000553539 -0.001917069 11 6 0.002404135 -0.000768916 0.002025173 12 1 -0.000422472 0.000353150 -0.000731700 13 1 -0.000398216 0.000419728 -0.000651195 14 1 -0.000571788 0.000180038 -0.000257995 15 1 -0.000587178 -0.000821811 0.000060670 16 6 -0.005532354 -0.007920064 -0.002304188 17 8 0.001894576 0.003310233 0.001506304 18 6 0.001967647 0.002517830 -0.001175532 19 6 -0.000218100 -0.000399311 0.000626399 20 1 0.000289675 -0.000048544 -0.000047182 21 1 -0.000005150 -0.000047695 -0.000022941 22 1 -0.000052133 0.000274264 -0.000154715 23 1 -0.000166818 -0.000005258 0.000528254 24 1 -0.000104060 -0.000470805 0.000057611 25 1 -0.000535955 0.000169186 0.000084234 ------------------------------------------------------------------- Cartesian Forces: Max 0.007920064 RMS 0.001678806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004597986 RMS 0.000883443 Search for a local minimum. Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -1.19D-03 DEPred=-8.84D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.9074D-01 8.0948D-01 Trust test= 1.35D+00 RLast= 2.70D-01 DXMaxT set to 8.09D-01 ITU= 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00473 0.00574 0.00687 0.01136 Eigenvalues --- 0.01648 0.01715 0.01742 0.01997 0.02112 Eigenvalues --- 0.02281 0.02379 0.02876 0.02945 0.04281 Eigenvalues --- 0.05104 0.05475 0.05923 0.05946 0.07156 Eigenvalues --- 0.09383 0.09652 0.09685 0.10298 0.10837 Eigenvalues --- 0.12799 0.14859 0.15372 0.15987 0.15998 Eigenvalues --- 0.16004 0.16006 0.16024 0.16080 0.16103 Eigenvalues --- 0.16254 0.16884 0.19510 0.21125 0.22038 Eigenvalues --- 0.22974 0.25382 0.26380 0.29393 0.30418 Eigenvalues --- 0.31195 0.32413 0.33168 0.34020 0.34166 Eigenvalues --- 0.34268 0.34619 0.34809 0.34838 0.34921 Eigenvalues --- 0.34940 0.35047 0.35424 0.35728 0.35855 Eigenvalues --- 0.36318 0.37875 0.39199 0.39864 0.44489 Eigenvalues --- 0.48430 0.55611 0.92528 1.09872 RFO step: Lambda=-7.15911860D-04 EMin= 4.20701649D-03 Quartic linear search produced a step of 0.42123. Iteration 1 RMS(Cart)= 0.03257841 RMS(Int)= 0.00037212 Iteration 2 RMS(Cart)= 0.00059822 RMS(Int)= 0.00020068 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65801 -0.00071 -0.00133 -0.00388 -0.00512 2.65290 R2 2.67723 0.00011 -0.00653 -0.00248 -0.00889 2.66834 R3 4.09899 0.00331 0.04050 0.06206 0.10256 4.20154 R4 2.04408 0.00041 -0.00423 0.00037 -0.00386 2.04022 R5 2.62630 0.00179 0.00118 0.00387 0.00502 2.63131 R6 2.04393 0.00026 0.00057 0.00082 0.00139 2.04532 R7 2.66071 -0.00047 0.00131 -0.00008 0.00111 2.66182 R8 2.54743 -0.00179 -0.00021 -0.00633 -0.00654 2.54089 R9 2.63042 0.00040 0.00151 -0.00128 0.00013 2.63055 R10 2.03745 0.00196 -0.00000 0.00360 0.00359 2.04104 R11 2.61339 0.00016 -0.00050 0.00133 0.00085 2.61423 R12 2.04507 -0.00006 -0.00013 0.00010 -0.00003 2.04504 R13 2.04299 0.00058 0.00006 0.00076 0.00082 2.04381 R14 2.70544 0.00094 0.00023 0.00319 0.00341 2.70885 R15 2.05403 -0.00051 -0.00012 -0.00100 -0.00112 2.05291 R16 2.06431 -0.00034 -0.00058 -0.00103 -0.00161 2.06270 R17 2.06442 -0.00035 0.00005 -0.00055 -0.00050 2.06392 R18 2.16245 -0.00062 -0.00432 -0.00426 -0.00859 2.15386 R19 2.80803 -0.00103 0.00022 -0.00417 -0.00395 2.80408 R20 2.89545 0.00009 0.00008 0.00217 0.00225 2.89770 R21 2.06619 0.00036 0.00044 0.00125 0.00169 2.06788 R22 2.06528 -0.00033 -0.00039 -0.00192 -0.00231 2.06296 R23 2.05715 0.00025 -0.00017 -0.00000 -0.00018 2.05698 R24 2.05748 0.00001 0.00008 -0.00019 -0.00011 2.05736 R25 2.05994 0.00018 -0.00020 0.00040 0.00020 2.06015 A1 2.10915 -0.00034 0.00092 0.00003 0.00021 2.10936 A2 1.67692 -0.00042 -0.00790 -0.00718 -0.01504 1.66188 A3 2.07205 0.00023 0.00496 0.00268 0.00637 2.07842 A4 1.53475 0.00051 -0.00443 -0.01319 -0.01761 1.51715 A5 2.07586 0.00015 0.00262 0.00449 0.00589 2.08175 A6 1.71476 -0.00025 -0.01783 -0.00915 -0.02679 1.68796 A7 2.07852 0.00124 0.00128 0.00562 0.00700 2.08552 A8 2.11331 -0.00062 0.00085 -0.00188 -0.00110 2.11221 A9 2.09107 -0.00062 -0.00207 -0.00366 -0.00579 2.08528 A10 2.08638 -0.00125 -0.00207 -0.00361 -0.00581 2.08057 A11 2.02147 0.00289 0.00233 0.00819 0.01056 2.03204 A12 2.17515 -0.00164 -0.00026 -0.00440 -0.00462 2.17053 A13 2.11098 0.00006 -0.00095 0.00011 -0.00103 2.10995 A14 2.08587 0.00108 0.00278 0.00605 0.00891 2.09478 A15 2.08609 -0.00113 -0.00184 -0.00597 -0.00773 2.07836 A16 2.09867 0.00082 0.00070 0.00232 0.00297 2.10165 A17 2.08968 -0.00126 -0.00003 -0.00513 -0.00516 2.08452 A18 2.09479 0.00044 -0.00060 0.00282 0.00222 2.09701 A19 2.07574 -0.00049 0.00019 -0.00031 0.00003 2.07577 A20 2.09040 0.00049 -0.00104 0.00145 0.00028 2.09069 A21 2.11703 -0.00000 0.00090 -0.00114 -0.00037 2.11666 A22 2.08240 -0.00073 0.00035 0.00015 0.00050 2.08291 A23 1.84619 -0.00079 -0.00099 -0.00248 -0.00348 1.84271 A24 1.93901 -0.00079 -0.00147 -0.00361 -0.00509 1.93392 A25 1.94020 -0.00051 -0.00055 -0.00193 -0.00248 1.93772 A26 1.90741 0.00090 0.00207 0.00453 0.00659 1.91400 A27 1.90858 0.00056 -0.00002 0.00174 0.00172 1.91030 A28 1.92072 0.00062 0.00096 0.00181 0.00276 1.92348 A29 2.04938 -0.00420 0.00193 -0.01869 -0.01678 2.03260 A30 1.78878 -0.00039 -0.01490 -0.01490 -0.02986 1.75892 A31 2.44271 0.00460 0.01232 0.03384 0.04603 2.48873 A32 1.94580 -0.00037 0.00088 -0.00060 0.00027 1.94607 A33 1.85550 -0.00005 -0.00210 -0.00732 -0.00943 1.84606 A34 1.87088 0.00030 -0.00080 0.00240 0.00161 1.87249 A35 1.96305 0.00004 -0.00026 -0.00261 -0.00289 1.96016 A36 1.96574 -0.00005 -0.00180 0.00121 -0.00059 1.96515 A37 1.85588 0.00016 0.00415 0.00697 0.01113 1.86701 A38 1.94528 -0.00021 0.00027 -0.00026 0.00000 1.94528 A39 1.94339 0.00019 0.00067 0.00228 0.00296 1.94634 A40 1.88056 -0.00035 -0.00183 -0.00351 -0.00534 1.87522 A41 1.90412 0.00003 0.00126 0.00086 0.00211 1.90623 A42 1.89476 0.00021 -0.00008 0.00022 0.00013 1.89489 A43 1.89436 0.00013 -0.00036 0.00032 -0.00003 1.89433 D1 -0.13342 0.00038 -0.00136 0.04072 0.03946 -0.09396 D2 3.03398 0.00030 -0.00368 0.03725 0.03365 3.06762 D3 1.45878 0.00068 -0.01116 0.02098 0.00990 1.46868 D4 -1.65701 0.00060 -0.01348 0.01751 0.00409 -1.65292 D5 -3.02884 0.00020 -0.03531 0.00675 -0.02866 -3.05751 D6 0.13856 0.00013 -0.03763 0.00328 -0.03447 0.10408 D7 0.09242 0.00001 0.00938 -0.02504 -0.01565 0.07676 D8 -3.05296 -0.00026 0.00074 -0.02456 -0.02383 -3.07679 D9 -1.58047 0.00020 0.02118 -0.00881 0.01235 -1.56812 D10 1.55733 -0.00006 0.01255 -0.00834 0.00418 1.56151 D11 2.98731 0.00019 0.04384 0.00875 0.05266 3.03997 D12 -0.15807 -0.00007 0.03520 0.00922 0.04449 -0.11358 D13 -0.92885 0.00039 0.02086 0.00519 0.02579 -0.90306 D14 2.15401 0.00076 0.01058 0.00994 0.02091 2.17492 D15 1.17959 0.00009 0.02101 0.00371 0.02435 1.20394 D16 -2.02074 0.00046 0.01073 0.00846 0.01947 -2.00127 D17 -3.02756 0.00030 0.02189 0.00598 0.02751 -3.00005 D18 0.05529 0.00068 0.01161 0.01073 0.02263 0.07793 D19 0.08271 -0.00055 -0.00509 -0.02984 -0.03493 0.04778 D20 -3.07825 -0.00029 -0.00494 -0.01993 -0.02484 -3.10309 D21 -3.08435 -0.00047 -0.00275 -0.02639 -0.02914 -3.11349 D22 0.03788 -0.00022 -0.00260 -0.01648 -0.01906 0.01882 D23 0.00709 0.00029 0.00328 0.00387 0.00710 0.01419 D24 3.12507 0.00037 0.00257 0.01356 0.01610 3.14116 D25 -3.11332 -0.00004 0.00309 -0.00712 -0.00402 -3.11734 D26 0.00466 0.00003 0.00237 0.00257 0.00498 0.00964 D27 3.14047 0.00055 0.00620 0.01021 0.01640 -3.12632 D28 -0.02159 0.00083 0.00634 0.02071 0.02706 0.00546 D29 -0.04873 0.00020 0.00504 0.01239 0.01737 -0.03137 D30 3.10279 0.00011 -0.00002 0.01114 0.01108 3.11387 D31 3.11647 0.00010 0.00570 0.00254 0.00823 3.12470 D32 -0.01519 0.00000 0.00064 0.00129 0.00195 -0.01325 D33 -0.00092 -0.00035 -0.01112 -0.00178 -0.01292 -0.01384 D34 -3.13867 -0.00009 -0.00236 -0.00227 -0.00462 3.13989 D35 3.13071 -0.00027 -0.00603 -0.00058 -0.00663 3.12408 D36 -0.00703 -0.00000 0.00272 -0.00107 0.00166 -0.00537 D37 3.13228 0.00010 0.00340 -0.00135 0.00205 3.13433 D38 -1.08298 0.00029 0.00451 0.00068 0.00518 -1.07780 D39 1.06232 0.00017 0.00431 -0.00094 0.00337 1.06569 D40 3.10436 0.00018 -0.00511 0.00780 0.00290 3.10726 D41 -1.03373 -0.00003 -0.00628 -0.00060 -0.00665 -1.04037 D42 0.94564 0.00028 -0.00288 0.00504 0.00237 0.94801 D43 -0.11831 0.00007 -0.01992 0.01030 -0.00985 -0.12816 D44 2.02679 -0.00013 -0.02109 0.00190 -0.01939 2.00739 D45 -2.27703 0.00017 -0.01770 0.00754 -0.01038 -2.28741 D46 -1.07277 -0.00014 0.00060 -0.00117 -0.00056 -1.07334 D47 1.05787 -0.00011 0.00288 0.00138 0.00427 1.06214 D48 3.13335 -0.00006 0.00169 0.00092 0.00261 3.13595 D49 3.12810 0.00015 0.00286 0.01040 0.01325 3.14135 D50 -1.02444 0.00018 0.00513 0.01295 0.01808 -1.00636 D51 1.05103 0.00024 0.00395 0.01249 0.01643 1.06746 D52 1.03118 -0.00005 -0.00106 0.00235 0.00129 1.03247 D53 -3.12136 -0.00002 0.00121 0.00490 0.00612 -3.11524 D54 -1.04588 0.00003 0.00003 0.00444 0.00446 -1.04142 Item Value Threshold Converged? Maximum Force 0.004598 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.101772 0.001800 NO RMS Displacement 0.032586 0.001200 NO Predicted change in Energy=-5.609168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319903 0.691313 -0.410220 2 6 0 0.192126 0.662504 0.987508 3 6 0 1.246547 0.186775 1.762585 4 6 0 2.443614 -0.202126 1.130231 5 6 0 2.588198 -0.100503 -0.250533 6 6 0 1.540785 0.351631 -1.033015 7 1 0 1.638377 0.437510 -2.106713 8 1 0 3.527252 -0.381703 -0.709049 9 1 0 3.270004 -0.572650 1.718747 10 8 0 1.041080 0.143601 3.090672 11 6 0 2.091975 -0.317940 3.949397 12 1 0 1.693807 -0.253916 4.958124 13 1 0 2.351778 -1.353449 3.722098 14 1 0 2.974808 0.319597 3.865706 15 1 0 -0.720164 0.987148 1.471028 16 6 0 -0.285578 -1.426575 -0.712340 17 8 0 0.267958 -2.206417 -0.092232 18 6 0 -1.410742 -1.260283 -1.665327 19 6 0 -1.995090 -2.613901 -2.086712 20 1 0 -1.253455 -3.226530 -2.596131 21 1 0 -2.387625 -3.162768 -1.232341 22 1 0 -2.814869 -2.415189 -2.777345 23 1 0 -2.145271 -0.632545 -1.151666 24 1 0 -1.035532 -0.683322 -2.512724 25 1 0 -0.468718 1.133444 -1.000318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403853 0.000000 3 C 2.415432 1.392432 0.000000 4 C 2.771529 2.416020 1.408575 0.000000 5 C 2.407827 2.802871 2.436226 1.392028 0.000000 6 C 1.412024 2.449089 2.815871 2.408605 1.383393 7 H 2.163534 3.422933 3.897162 3.396373 2.153375 8 H 3.395254 3.884809 3.410829 2.142305 1.082189 9 H 3.851389 3.396122 2.161718 1.080074 2.136784 10 O 3.616121 2.326646 1.344581 2.435151 3.690097 11 C 4.813013 3.652873 2.398256 2.843372 4.234729 12 H 5.621405 4.342886 3.256642 3.900982 5.287114 13 H 5.038415 4.025686 2.726448 2.837561 4.172238 14 H 5.046804 4.018074 2.725370 2.834993 4.155644 15 H 2.169874 1.082339 2.143258 3.397058 3.884844 16 C 2.223361 2.735313 3.327997 3.513237 3.198487 17 O 2.915588 3.066316 3.182035 3.200793 3.137426 18 C 2.894676 3.647441 4.572279 4.877591 4.397527 19 C 4.369698 4.996957 5.759261 5.988946 5.540329 20 H 4.754277 5.482404 6.074460 6.058144 5.480161 21 H 4.781269 5.120112 5.778947 6.139056 5.924544 22 H 5.008036 5.717370 6.623917 6.915087 6.398099 23 H 2.894724 3.422958 4.546271 5.142974 4.847766 24 H 2.854356 3.945886 4.923741 5.060349 4.311450 25 H 1.079638 2.147080 3.387026 3.847682 3.380759 6 7 8 9 10 6 C 0.000000 7 H 1.081540 0.000000 8 H 2.142144 2.488459 0.000000 9 H 3.378858 4.279810 2.448843 0.000000 10 O 4.159060 5.239844 4.571092 2.713540 0.000000 11 C 5.057328 6.119880 4.874958 2.535435 1.433461 12 H 6.023607 7.098808 5.957743 3.616566 2.017783 13 H 5.116259 6.139342 4.686267 2.337991 2.087532 14 H 5.104401 6.121253 4.661052 2.343646 2.090682 15 H 3.433075 4.320306 4.966591 4.291360 2.537085 16 C 2.569135 3.020049 3.953409 4.391075 4.323006 17 O 3.008117 3.595349 3.785900 3.867960 4.031276 18 C 3.421929 3.517733 5.105894 5.816715 5.531894 19 C 4.733611 4.744849 6.113667 6.809511 6.605109 20 H 4.801494 4.693337 5.874459 6.791386 6.997314 21 H 5.274764 5.471309 6.556975 6.886682 6.432460 22 H 5.446990 5.330951 6.973909 7.786877 7.473244 23 H 3.817026 4.046372 5.695292 6.129279 5.362152 24 H 3.146121 2.927610 4.915610 6.037817 6.032758 25 H 2.156479 2.479573 4.283490 4.927688 4.471630 11 12 13 14 15 11 C 0.000000 12 H 1.086354 0.000000 13 H 1.091531 1.780353 0.000000 14 H 1.092178 1.778555 1.791053 0.000000 15 H 3.969092 4.418974 4.470183 4.453417 0.000000 16 C 5.349171 6.119417 5.159965 5.885384 3.283599 17 O 4.819559 5.599232 4.429331 5.419691 3.690396 18 C 6.684471 7.383840 6.571878 7.233352 3.919766 19 C 7.642654 8.295011 7.363850 8.290752 5.220202 20 H 7.905424 8.636524 7.511734 8.497561 5.880583 21 H 7.416891 7.965008 7.090983 8.177568 5.225938 22 H 8.586304 9.210686 8.370441 9.226566 5.832011 23 H 6.638831 7.225747 6.670587 7.231584 3.396007 24 H 7.188450 7.965378 7.127128 7.600858 4.331305 25 H 5.758762 6.488783 6.036642 6.016510 2.488408 16 17 18 19 20 16 C 0.000000 17 O 1.139776 0.000000 18 C 1.483856 2.487535 0.000000 19 C 2.494207 3.043909 1.533399 0.000000 20 H 2.779440 3.102392 2.181115 1.088505 0.000000 21 H 2.775494 3.044105 2.182023 1.088710 1.774917 22 H 3.411584 4.093560 2.131188 1.090182 1.768934 23 H 2.069287 3.069714 1.094273 2.196050 3.100092 24 H 2.087160 3.142879 1.091672 2.197583 2.553890 25 H 2.582668 3.538641 2.656986 4.189590 4.708695 21 22 23 24 25 21 H 0.000000 22 H 1.768742 0.000000 23 H 2.543083 2.503799 0.000000 24 H 3.100837 2.497083 1.756865 0.000000 25 H 4.710996 4.610320 2.439766 2.430904 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.404626 0.932704 1.140204 2 6 0 0.603667 -0.031749 1.295052 3 6 0 1.634121 -0.102179 0.361205 4 6 0 1.674922 0.835215 -0.689372 5 6 0 0.711673 1.834778 -0.793128 6 6 0 -0.328060 1.902637 0.116886 7 1 0 -1.083062 2.674172 0.050299 8 1 0 0.780312 2.558315 -1.594949 9 1 0 2.468520 0.792967 -1.420793 10 8 0 2.541355 -1.077660 0.543576 11 6 0 3.639356 -1.195548 -0.370374 12 1 0 4.226367 -2.037396 -0.014177 13 1 0 3.282020 -1.398580 -1.381577 14 1 0 4.254875 -0.293376 -0.361797 15 1 0 0.582617 -0.733391 2.118892 16 6 0 -1.629690 -0.279245 -0.264692 17 8 0 -1.087972 -0.707162 -1.171619 18 6 0 -2.933490 -0.291569 0.443675 19 6 0 -4.001793 -1.044371 -0.358403 20 1 0 -4.183746 -0.571007 -1.321555 21 1 0 -3.722590 -2.084595 -0.517369 22 1 0 -4.924697 -1.017932 0.221292 23 1 0 -2.739652 -0.755886 1.415411 24 1 0 -3.207981 0.747376 0.636022 25 1 0 -1.156532 1.033867 1.908331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7207603 0.5484018 0.5006806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.0806217229 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.76D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002520 -0.000591 -0.000882 Ang= 0.31 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= 10784448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1768 72. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1892 1259. Error on total polarization charges = 0.01718 SCF Done: E(RB3LYP) = -539.262142576 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000793822 0.001051504 0.003853795 2 6 0.000214637 0.000562710 -0.000914401 3 6 0.001291965 0.000751538 -0.000475054 4 6 -0.001001004 -0.000203386 0.000057496 5 6 0.000438216 0.000708024 0.000594859 6 6 0.000086295 -0.000378738 -0.001773900 7 1 0.000669293 0.000125986 -0.000310201 8 1 0.000135611 -0.000251874 0.000334625 9 1 0.000577218 -0.000172186 0.000113877 10 8 -0.000783398 0.000011665 0.000199972 11 6 0.001076073 -0.000118045 0.000644773 12 1 -0.000271891 -0.000043668 -0.000320340 13 1 -0.000048875 -0.000078786 0.000093547 14 1 -0.000416845 -0.000029746 -0.000353665 15 1 -0.000098308 -0.000294591 -0.000163455 16 6 -0.005965360 -0.005240567 -0.004734501 17 8 0.002615815 0.000523918 0.002555706 18 6 0.001437179 0.001095305 0.000899900 19 6 -0.000195724 -0.000441691 0.000288983 20 1 0.000244882 -0.000057551 -0.000020635 21 1 0.000199333 0.000094289 0.000137738 22 1 -0.000001331 0.000102385 -0.000048629 23 1 0.000075351 -0.000024102 -0.000544561 24 1 -0.000241602 0.000036659 -0.000099467 25 1 -0.000831351 0.002270947 -0.000016463 ------------------------------------------------------------------- Cartesian Forces: Max 0.005965360 RMS 0.001363806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004423618 RMS 0.000756983 Search for a local minimum. Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -7.20D-04 DEPred=-5.61D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.3614D+00 5.7567D-01 Trust test= 1.28D+00 RLast= 1.92D-01 DXMaxT set to 8.09D-01 ITU= 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00421 0.00453 0.00562 0.00717 0.01037 Eigenvalues --- 0.01577 0.01681 0.01744 0.01927 0.02123 Eigenvalues --- 0.02279 0.02394 0.02900 0.02947 0.04288 Eigenvalues --- 0.05015 0.05449 0.05721 0.05956 0.07116 Eigenvalues --- 0.09151 0.09544 0.09716 0.09953 0.10390 Eigenvalues --- 0.12810 0.14721 0.15305 0.15988 0.15999 Eigenvalues --- 0.16006 0.16021 0.16034 0.16094 0.16154 Eigenvalues --- 0.16275 0.16890 0.19279 0.21027 0.22065 Eigenvalues --- 0.22827 0.26248 0.26504 0.29218 0.30371 Eigenvalues --- 0.31389 0.32492 0.33343 0.34052 0.34178 Eigenvalues --- 0.34421 0.34622 0.34811 0.34838 0.34924 Eigenvalues --- 0.34941 0.35043 0.35424 0.35735 0.35856 Eigenvalues --- 0.36278 0.38911 0.39430 0.42283 0.45533 Eigenvalues --- 0.49149 0.56169 0.92935 1.13244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-8.96241182D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.33267 -1.33267 Iteration 1 RMS(Cart)= 0.02740531 RMS(Int)= 0.00109115 Iteration 2 RMS(Cart)= 0.00135038 RMS(Int)= 0.00049753 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00049753 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65290 -0.00102 -0.00682 -0.00339 -0.01002 2.64288 R2 2.66834 0.00187 -0.01185 0.00075 -0.01084 2.65750 R3 4.20154 0.00442 0.13667 0.07004 0.20671 4.40825 R4 2.04022 0.00155 -0.00515 0.00235 -0.00280 2.03742 R5 2.63131 0.00023 0.00669 -0.00206 0.00456 2.63587 R6 2.04532 -0.00008 0.00185 -0.00088 0.00097 2.04629 R7 2.66182 -0.00057 0.00148 -0.00181 -0.00059 2.66123 R8 2.54089 0.00031 -0.00872 0.00642 -0.00230 2.53859 R9 2.63055 -0.00019 0.00017 -0.00190 -0.00192 2.62864 R10 2.04104 0.00056 0.00479 -0.00292 0.00187 2.04291 R11 2.61423 0.00086 0.00113 0.00267 0.00386 2.61809 R12 2.04504 0.00005 -0.00004 0.00030 0.00026 2.04530 R13 2.04381 0.00038 0.00110 0.00004 0.00113 2.04495 R14 2.70885 0.00040 0.00455 -0.00306 0.00149 2.71033 R15 2.05291 -0.00021 -0.00149 0.00063 -0.00086 2.05205 R16 2.06270 0.00005 -0.00215 0.00119 -0.00096 2.06173 R17 2.06392 -0.00032 -0.00067 -0.00006 -0.00073 2.06318 R18 2.15386 0.00230 -0.01144 -0.00133 -0.01278 2.14109 R19 2.80408 -0.00144 -0.00527 -0.00725 -0.01251 2.79157 R20 2.89770 0.00007 0.00300 0.00256 0.00556 2.90326 R21 2.06788 -0.00031 0.00225 -0.00136 0.00089 2.06876 R22 2.06296 0.00001 -0.00308 0.00055 -0.00253 2.06043 R23 2.05698 0.00019 -0.00024 -0.00045 -0.00068 2.05629 R24 2.05736 -0.00000 -0.00015 -0.00028 -0.00043 2.05693 R25 2.06015 0.00005 0.00027 -0.00067 -0.00040 2.05975 A1 2.10936 -0.00001 0.00028 0.00164 0.00043 2.10979 A2 1.66188 0.00003 -0.02004 -0.00288 -0.02285 1.63903 A3 2.07842 -0.00037 0.00850 -0.00148 0.00485 2.08328 A4 1.51715 0.00011 -0.02346 -0.00174 -0.02522 1.49193 A5 2.08175 0.00025 0.00785 -0.00086 0.00475 2.08650 A6 1.68796 0.00059 -0.03570 0.00882 -0.02661 1.66135 A7 2.08552 0.00026 0.00933 -0.00461 0.00495 2.09047 A8 2.11221 -0.00025 -0.00146 0.00262 0.00101 2.11323 A9 2.08528 -0.00000 -0.00772 0.00203 -0.00584 2.07944 A10 2.08057 0.00020 -0.00774 0.00546 -0.00253 2.07805 A11 2.03204 -0.00021 0.01408 -0.00944 0.00471 2.03674 A12 2.17053 0.00002 -0.00616 0.00395 -0.00214 2.16840 A13 2.10995 0.00004 -0.00137 -0.00211 -0.00382 2.10613 A14 2.09478 0.00023 0.01187 -0.00237 0.00965 2.10443 A15 2.07836 -0.00027 -0.01030 0.00430 -0.00585 2.07251 A16 2.10165 0.00026 0.00396 -0.00156 0.00239 2.10404 A17 2.08452 -0.00054 -0.00687 0.00262 -0.00426 2.08026 A18 2.09701 0.00028 0.00296 -0.00108 0.00187 2.09888 A19 2.07577 -0.00077 0.00004 -0.00006 0.00038 2.07616 A20 2.09069 0.00097 0.00038 0.00275 0.00286 2.09354 A21 2.11666 -0.00019 -0.00049 -0.00242 -0.00318 2.11348 A22 2.08291 -0.00036 0.00067 -0.00150 -0.00083 2.08208 A23 1.84271 -0.00041 -0.00464 0.00055 -0.00410 1.83861 A24 1.93392 0.00021 -0.00678 0.00363 -0.00316 1.93076 A25 1.93772 -0.00054 -0.00331 0.00259 -0.00073 1.93699 A26 1.91400 0.00006 0.00878 -0.00417 0.00459 1.91860 A27 1.91030 0.00046 0.00229 -0.00084 0.00144 1.91173 A28 1.92348 0.00021 0.00368 -0.00181 0.00186 1.92534 A29 2.03260 -0.00396 -0.02236 -0.00756 -0.02976 2.00284 A30 1.75892 0.00168 -0.03979 -0.00642 -0.04621 1.71271 A31 2.48873 0.00227 0.06134 0.01257 0.07337 2.56211 A32 1.94607 -0.00146 0.00035 -0.00576 -0.00547 1.94060 A33 1.84606 0.00070 -0.01257 0.00069 -0.01196 1.83410 A34 1.87249 0.00062 0.00214 0.00418 0.00635 1.87884 A35 1.96016 0.00016 -0.00386 0.00064 -0.00335 1.95680 A36 1.96515 0.00038 -0.00078 0.00299 0.00221 1.96736 A37 1.86701 -0.00032 0.01483 -0.00261 0.01226 1.87926 A38 1.94528 -0.00011 0.00000 0.00081 0.00080 1.94609 A39 1.94634 -0.00028 0.00394 -0.00400 -0.00006 1.94628 A40 1.87522 -0.00004 -0.00712 0.00133 -0.00580 1.86942 A41 1.90623 0.00012 0.00282 0.00056 0.00336 1.90959 A42 1.89489 0.00012 0.00018 0.00060 0.00077 1.89566 A43 1.89433 0.00020 -0.00004 0.00083 0.00078 1.89511 D1 -0.09396 -0.00012 0.05259 -0.01705 0.03567 -0.05829 D2 3.06762 -0.00010 0.04484 -0.01954 0.02538 3.09300 D3 1.46868 0.00002 0.01319 -0.02065 -0.00734 1.46134 D4 -1.65292 0.00005 0.00545 -0.02315 -0.01763 -1.67055 D5 -3.05751 0.00065 -0.03820 -0.01238 -0.05060 -3.10811 D6 0.10408 0.00068 -0.04594 -0.01488 -0.06090 0.04318 D7 0.07676 0.00009 -0.02086 0.00076 -0.02006 0.05670 D8 -3.07679 0.00033 -0.03175 0.02681 -0.00494 -3.08173 D9 -1.56812 -0.00002 0.01646 0.00517 0.02160 -1.54652 D10 1.56151 0.00022 0.00557 0.03121 0.03672 1.59823 D11 3.03997 -0.00075 0.07018 -0.00397 0.06638 3.10635 D12 -0.11358 -0.00051 0.05929 0.02208 0.08150 -0.03208 D13 -0.90306 0.00007 0.03437 -0.01542 0.01743 -0.88563 D14 2.17492 0.00021 0.02787 -0.03003 -0.00082 2.17411 D15 1.20394 0.00007 0.03245 -0.01388 0.01719 1.22113 D16 -2.00127 0.00021 0.02595 -0.02850 -0.00105 -2.00232 D17 -3.00005 0.00034 0.03667 -0.01490 0.02036 -2.97969 D18 0.07793 0.00048 0.03016 -0.02951 0.00212 0.08004 D19 0.04778 -0.00001 -0.04654 0.01518 -0.03134 0.01645 D20 -3.10309 0.00016 -0.03311 0.01235 -0.02071 -3.12380 D21 -3.11349 -0.00004 -0.03883 0.01765 -0.02116 -3.13466 D22 0.01882 0.00013 -0.02540 0.01482 -0.01054 0.00828 D23 0.01419 0.00019 0.00946 0.00277 0.01211 0.02629 D24 3.14116 0.00005 0.02145 -0.01117 0.01020 -3.13182 D25 -3.11734 0.00001 -0.00535 0.00591 0.00059 -3.11675 D26 0.00964 -0.00013 0.00664 -0.00803 -0.00133 0.00831 D27 -3.12632 0.00000 0.02185 -0.00344 0.01840 -3.10792 D28 0.00546 0.00018 0.03606 -0.00643 0.02964 0.03510 D29 -0.03137 -0.00019 0.02315 -0.01950 0.00354 -0.02783 D30 3.11387 -0.00008 0.01477 -0.01049 0.00424 3.11810 D31 3.12470 -0.00005 0.01097 -0.00564 0.00529 3.12999 D32 -0.01325 0.00005 0.00259 0.00337 0.00598 -0.00726 D33 -0.01384 0.00006 -0.01722 0.01762 0.00038 -0.01347 D34 3.13989 -0.00019 -0.00616 -0.00886 -0.01497 3.12493 D35 3.12408 -0.00004 -0.00884 0.00856 -0.00034 3.12374 D36 -0.00537 -0.00029 0.00222 -0.01793 -0.01568 -0.02105 D37 3.13433 -0.00003 0.00273 -0.02783 -0.02510 3.10923 D38 -1.07780 -0.00010 0.00690 -0.03057 -0.02367 -1.10147 D39 1.06569 -0.00006 0.00450 -0.02852 -0.02402 1.04167 D40 3.10726 0.00033 0.00386 0.00206 0.00674 3.11399 D41 -1.04037 0.00013 -0.00886 -0.00008 -0.00801 -1.04839 D42 0.94801 0.00037 0.00316 -0.00085 0.00315 0.95116 D43 -0.12816 0.00007 -0.01313 -0.02143 -0.03546 -0.16362 D44 2.00739 -0.00014 -0.02585 -0.02357 -0.05021 1.95718 D45 -2.28741 0.00010 -0.01383 -0.02434 -0.03905 -2.32646 D46 -1.07334 0.00004 -0.00075 -0.00888 -0.00961 -1.08295 D47 1.06214 -0.00008 0.00568 -0.01044 -0.00474 1.05740 D48 3.13595 -0.00002 0.00348 -0.01090 -0.00742 3.12854 D49 3.14135 0.00004 0.01766 -0.00627 0.01139 -3.13045 D50 -1.00636 -0.00008 0.02410 -0.00782 0.01627 -0.99009 D51 1.06746 -0.00002 0.02189 -0.00829 0.01359 1.08105 D52 1.03247 0.00006 0.00172 -0.00550 -0.00378 1.02869 D53 -3.11524 -0.00006 0.00815 -0.00705 0.00110 -3.11414 D54 -1.04142 0.00000 0.00594 -0.00752 -0.00158 -1.04301 Item Value Threshold Converged? Maximum Force 0.004424 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.134940 0.001800 NO RMS Displacement 0.028009 0.001200 NO Predicted change in Energy=-4.817024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327513 0.732801 -0.403455 2 6 0 0.192353 0.675206 0.987358 3 6 0 1.243824 0.191858 1.766058 4 6 0 2.434871 -0.212071 1.132462 5 6 0 2.577097 -0.102911 -0.246949 6 6 0 1.536348 0.374992 -1.026619 7 1 0 1.642731 0.477931 -2.098584 8 1 0 3.510903 -0.400015 -0.706478 9 1 0 3.261865 -0.598851 1.711407 10 8 0 1.039731 0.143919 3.092962 11 6 0 2.098645 -0.304482 3.950110 12 1 0 1.706100 -0.221701 4.959186 13 1 0 2.353938 -1.343064 3.734461 14 1 0 2.980134 0.331562 3.847991 15 1 0 -0.721687 0.992244 1.473760 16 6 0 -0.279457 -1.497982 -0.714747 17 8 0 0.286260 -2.238025 -0.069748 18 6 0 -1.393211 -1.281432 -1.660728 19 6 0 -2.008738 -2.615915 -2.108633 20 1 0 -1.284016 -3.232003 -2.637091 21 1 0 -2.410405 -3.173517 -1.264513 22 1 0 -2.826460 -2.379433 -2.789399 23 1 0 -2.110982 -0.658048 -1.117903 24 1 0 -1.008904 -0.693855 -2.494928 25 1 0 -0.477280 1.136496 -0.996553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398552 0.000000 3 C 2.416409 1.394844 0.000000 4 C 2.773587 2.416031 1.408260 0.000000 5 C 2.404899 2.795709 2.432428 1.391014 0.000000 6 C 1.406287 2.439786 2.813922 2.411144 1.385436 7 H 2.160606 3.415488 3.895694 3.397536 2.153827 8 H 3.392502 3.877881 3.406376 2.138894 1.082327 9 H 3.854395 3.401378 2.168109 1.081062 2.133079 10 O 3.616486 2.331069 1.343364 2.432428 3.685028 11 C 4.813149 3.656725 2.397323 2.839143 4.229049 12 H 5.618674 4.344109 3.252813 3.895513 5.279829 13 H 5.053510 4.036389 2.731840 2.838326 4.176052 14 H 5.027145 4.009119 2.714541 2.822579 4.137602 15 H 2.166118 1.082852 2.142262 3.395691 3.878425 16 C 2.332747 2.800449 3.366057 3.526092 3.213247 17 O 2.989794 3.100517 3.192404 3.188467 3.136565 18 C 2.932363 3.654422 4.568085 4.857947 4.376188 19 C 4.424883 5.026076 5.785843 6.002401 5.550760 20 H 4.827610 5.530152 6.123767 6.095871 5.514724 21 H 4.847363 5.163133 5.819235 6.163793 5.944681 22 H 5.032521 5.719086 6.628042 6.910865 6.391011 23 H 2.896748 3.393382 4.504919 5.091936 4.800502 24 H 2.862798 3.929843 4.900538 5.024904 4.273409 25 H 1.078158 2.144085 3.389183 3.851228 3.380422 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 2.145226 2.489743 0.000000 9 H 3.379728 4.277510 2.438796 0.000000 10 O 4.155836 5.237111 4.564899 2.719978 0.000000 11 C 5.054275 6.116105 4.866972 2.539986 1.434247 12 H 6.017866 7.092646 5.948854 3.620872 2.015072 13 H 5.127188 6.151932 4.685067 2.339003 2.085612 14 H 5.084115 6.096871 4.643287 2.347346 2.090561 15 H 3.425145 4.314700 4.960508 4.296131 2.538516 16 C 2.627251 3.084485 3.946192 4.385843 4.351407 17 O 3.050603 3.651384 3.765904 3.835834 4.030398 18 C 3.424639 3.536102 5.073246 5.788518 5.527060 19 C 4.762763 4.785939 6.110867 6.814727 6.630719 20 H 4.853709 4.755991 5.893953 6.819674 7.044867 21 H 5.312755 5.518755 6.562439 6.903597 6.472743 22 H 5.452371 5.349339 6.958364 7.777880 7.477761 23 H 3.791902 4.042591 5.642822 6.072559 5.319917 24 H 3.126768 2.925977 4.869657 5.995144 6.010265 25 H 2.153019 2.478432 4.283762 4.932107 4.473328 11 12 13 14 15 11 C 0.000000 12 H 1.085900 0.000000 13 H 1.091023 1.782442 0.000000 14 H 1.091789 1.778769 1.791475 0.000000 15 H 3.970904 4.417692 4.474807 4.447129 0.000000 16 C 5.370354 6.145311 5.172448 5.898368 3.344601 17 O 4.814830 5.601043 4.421341 5.404481 3.719276 18 C 6.680493 7.385933 6.569093 7.216223 3.930084 19 C 7.676046 8.335847 7.402354 8.310104 5.244888 20 H 7.962663 8.700927 7.576245 8.540390 5.921112 21 H 7.466940 8.024541 7.144177 8.214694 5.263409 22 H 8.601341 9.232577 8.394721 9.226103 5.828619 23 H 6.597782 7.189681 6.629494 7.180452 3.371990 24 H 7.165682 7.947200 7.108831 7.562839 4.321563 25 H 5.760320 6.487116 6.045371 6.005933 2.486561 16 17 18 19 20 16 C 0.000000 17 O 1.133015 0.000000 18 C 1.477234 2.503379 0.000000 19 C 2.486585 3.093036 1.536339 0.000000 20 H 2.776936 3.169387 2.184019 1.088143 0.000000 21 H 2.765972 3.094287 2.184412 1.088483 1.776554 22 H 3.401229 4.135883 2.129251 1.089970 1.768956 23 H 2.054874 3.056423 1.094743 2.196644 3.101137 24 H 2.085128 3.153317 1.090334 2.200728 2.556969 25 H 2.656883 3.581809 2.669538 4.202698 4.735607 21 22 23 24 25 21 H 0.000000 22 H 1.768883 0.000000 23 H 2.537466 2.503792 0.000000 24 H 3.102716 2.496276 1.764102 0.000000 25 H 4.731277 4.592897 2.429834 2.424446 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.376882 0.984882 1.150862 2 6 0 0.611897 0.008032 1.305871 3 6 0 1.636972 -0.095289 0.365586 4 6 0 1.665874 0.805310 -0.716673 5 6 0 0.706085 1.805353 -0.833464 6 6 0 -0.315622 1.912914 0.096040 7 1 0 -1.058030 2.696757 0.022260 8 1 0 0.763851 2.498142 -1.663005 9 1 0 2.443980 0.741591 -1.464461 10 8 0 2.541600 -1.068496 0.563430 11 6 0 3.642714 -1.198609 -0.346342 12 1 0 4.239042 -2.019845 0.039846 13 1 0 3.286268 -1.437459 -1.349451 14 1 0 4.244325 -0.287714 -0.364769 15 1 0 0.592071 -0.679644 2.142098 16 6 0 -1.653730 -0.311489 -0.308860 17 8 0 -1.078159 -0.750861 -1.180291 18 6 0 -2.926941 -0.275983 0.439402 19 6 0 -4.031572 -1.038795 -0.307756 20 1 0 -4.241964 -0.589046 -1.276011 21 1 0 -3.770582 -2.086624 -0.444624 22 1 0 -4.931195 -0.982109 0.305023 23 1 0 -2.699296 -0.726854 1.410667 24 1 0 -3.180214 0.770480 0.611439 25 1 0 -1.148550 1.079217 1.897892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7056632 0.5451962 0.4989944 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.5793595568 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.72D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999930 0.011775 -0.001161 0.000752 Ang= 1.36 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= 10955763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 642. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1504 484. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 656. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1906 1263. Error on total polarization charges = 0.01733 SCF Done: E(RB3LYP) = -539.262774692 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304737 -0.001456483 0.004341560 2 6 -0.000574887 0.001234723 0.001821419 3 6 0.002651848 -0.000067348 -0.003011483 4 6 -0.000028225 0.000126761 -0.000071090 5 6 0.000723635 0.001043339 0.000761754 6 6 0.001445470 -0.001188935 -0.002988084 7 1 0.000434379 -0.000270251 -0.000089333 8 1 0.000059654 0.000021592 -0.000067125 9 1 -0.000549277 0.000200602 0.000452431 10 8 -0.001342225 0.000533822 0.001418974 11 6 -0.000148932 0.000246626 -0.000133508 12 1 0.000006879 -0.000414019 0.000150555 13 1 0.000327929 -0.000449017 0.000429723 14 1 -0.000209933 -0.000037255 -0.000327961 15 1 0.000075219 -0.000052608 -0.000352540 16 6 -0.007299473 -0.001923774 -0.006832688 17 8 0.004354189 -0.001955887 0.004043577 18 6 0.000960231 -0.000536393 0.002055494 19 6 -0.000093088 -0.000371938 0.000203967 20 1 0.000516056 -0.000043210 -0.000029486 21 1 0.000366652 0.000042516 0.000159487 22 1 -0.000079386 0.000137798 -0.000106151 23 1 -0.000062741 0.000346122 -0.001376755 24 1 -0.000314818 0.000388061 -0.000189658 25 1 -0.000914419 0.004445157 -0.000263080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299473 RMS 0.001769563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005751354 RMS 0.001090747 Search for a local minimum. Step number 19 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -6.32D-04 DEPred=-4.82D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.3614D+00 8.9633D-01 Trust test= 1.31D+00 RLast= 2.99D-01 DXMaxT set to 8.96D-01 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00409 0.00428 0.00573 0.00742 0.00962 Eigenvalues --- 0.01428 0.01682 0.01730 0.01917 0.02124 Eigenvalues --- 0.02279 0.02391 0.02864 0.02928 0.04343 Eigenvalues --- 0.04834 0.05420 0.05550 0.05995 0.06899 Eigenvalues --- 0.08716 0.09566 0.09734 0.09970 0.10412 Eigenvalues --- 0.12762 0.14679 0.15448 0.15992 0.16004 Eigenvalues --- 0.16008 0.16030 0.16058 0.16096 0.16145 Eigenvalues --- 0.16279 0.16883 0.19345 0.20937 0.22113 Eigenvalues --- 0.22802 0.26188 0.26874 0.29089 0.30351 Eigenvalues --- 0.31393 0.32599 0.33481 0.34108 0.34186 Eigenvalues --- 0.34619 0.34778 0.34820 0.34850 0.34924 Eigenvalues --- 0.34943 0.35041 0.35421 0.35744 0.35856 Eigenvalues --- 0.36248 0.39141 0.39577 0.42245 0.46734 Eigenvalues --- 0.51790 0.56546 0.93143 1.18912 RFO step: Lambda=-6.43888259D-04 EMin= 4.08778642D-03 Quartic linear search produced a step of 0.68995. Iteration 1 RMS(Cart)= 0.04038581 RMS(Int)= 0.00235911 Iteration 2 RMS(Cart)= 0.00393317 RMS(Int)= 0.00054645 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00054644 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00054644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64288 0.00001 -0.00691 0.00087 -0.00590 2.63698 R2 2.65750 0.00353 -0.00748 0.00231 -0.00499 2.65250 R3 4.40825 0.00441 0.14262 0.07952 0.22214 4.63039 R4 2.03742 0.00248 -0.00193 0.00239 0.00046 2.03788 R5 2.63587 -0.00033 0.00315 0.00109 0.00419 2.64007 R6 2.04629 -0.00025 0.00067 0.00033 0.00100 2.04729 R7 2.66123 -0.00074 -0.00041 -0.00202 -0.00260 2.65862 R8 2.53859 0.00170 -0.00159 0.00310 0.00151 2.54010 R9 2.62864 0.00021 -0.00132 0.00223 0.00078 2.62941 R10 2.04291 -0.00024 0.00129 0.00047 0.00176 2.04467 R11 2.61809 0.00086 0.00266 0.00058 0.00328 2.62137 R12 2.04530 0.00009 0.00018 0.00022 0.00040 2.04570 R13 2.04495 0.00011 0.00078 0.00026 0.00104 2.04598 R14 2.71033 0.00026 0.00103 0.00168 0.00271 2.71304 R15 2.05205 0.00010 -0.00059 0.00009 -0.00050 2.05155 R16 2.06173 0.00041 -0.00066 0.00042 -0.00025 2.06149 R17 2.06318 -0.00015 -0.00051 -0.00013 -0.00063 2.06255 R18 2.14109 0.00575 -0.00882 -0.00075 -0.00957 2.13152 R19 2.79157 -0.00139 -0.00863 -0.00830 -0.01693 2.77464 R20 2.90326 -0.00017 0.00383 0.00245 0.00628 2.90954 R21 2.06876 -0.00043 0.00061 0.00081 0.00143 2.07019 R22 2.06043 0.00024 -0.00174 -0.00049 -0.00224 2.05820 R23 2.05629 0.00035 -0.00047 0.00056 0.00009 2.05638 R24 2.05693 -0.00001 -0.00030 -0.00023 -0.00052 2.05641 R25 2.05975 0.00017 -0.00028 0.00022 -0.00006 2.05969 A1 2.10979 0.00012 0.00030 -0.00144 -0.00217 2.10761 A2 1.63903 0.00082 -0.01577 0.00371 -0.01204 1.62699 A3 2.08328 -0.00053 0.00335 -0.00005 0.00203 2.08530 A4 1.49193 -0.00077 -0.01740 -0.00925 -0.02668 1.46525 A5 2.08650 0.00029 0.00327 0.00149 0.00332 2.08982 A6 1.66135 0.00135 -0.01836 0.00550 -0.01272 1.64863 A7 2.09047 -0.00051 0.00342 0.00217 0.00576 2.09623 A8 2.11323 -0.00003 0.00070 -0.00087 -0.00030 2.11292 A9 2.07944 0.00055 -0.00403 -0.00126 -0.00542 2.07402 A10 2.07805 0.00108 -0.00174 -0.00032 -0.00220 2.07584 A11 2.03674 -0.00169 0.00325 0.00055 0.00383 2.04057 A12 2.16840 0.00061 -0.00148 -0.00023 -0.00167 2.16672 A13 2.10613 0.00021 -0.00264 -0.00056 -0.00341 2.10272 A14 2.10443 -0.00081 0.00666 0.00060 0.00736 2.11179 A15 2.07251 0.00060 -0.00404 0.00005 -0.00389 2.06862 A16 2.10404 -0.00000 0.00165 0.00157 0.00323 2.10727 A17 2.08026 0.00004 -0.00294 -0.00150 -0.00445 2.07581 A18 2.09888 -0.00004 0.00129 -0.00006 0.00122 2.10010 A19 2.07616 -0.00090 0.00027 -0.00079 -0.00023 2.07593 A20 2.09354 0.00098 0.00197 0.00246 0.00423 2.09778 A21 2.11348 -0.00008 -0.00220 -0.00167 -0.00407 2.10941 A22 2.08208 -0.00024 -0.00057 -0.00159 -0.00217 2.07991 A23 1.83861 0.00027 -0.00283 0.00071 -0.00213 1.83648 A24 1.93076 0.00077 -0.00218 -0.00025 -0.00244 1.92833 A25 1.93699 -0.00059 -0.00050 -0.00172 -0.00223 1.93476 A26 1.91860 -0.00054 0.00317 0.00016 0.00332 1.92192 A27 1.91173 0.00023 0.00099 0.00086 0.00184 1.91357 A28 1.92534 -0.00013 0.00128 0.00029 0.00156 1.92690 A29 2.00284 -0.00447 -0.02053 -0.02573 -0.04586 1.95698 A30 1.71271 0.00366 -0.03188 -0.00579 -0.03749 1.67523 A31 2.56211 0.00084 0.05062 0.03148 0.08131 2.64342 A32 1.94060 -0.00233 -0.00377 -0.00752 -0.01135 1.92925 A33 1.83410 0.00142 -0.00825 0.00563 -0.00269 1.83141 A34 1.87884 0.00082 0.00438 0.00014 0.00452 1.88337 A35 1.95680 0.00041 -0.00231 0.00369 0.00127 1.95807 A36 1.96736 0.00053 0.00153 -0.00147 0.00006 1.96742 A37 1.87926 -0.00074 0.00846 0.00008 0.00855 1.88781 A38 1.94609 -0.00039 0.00055 -0.00357 -0.00303 1.94306 A39 1.94628 -0.00030 -0.00004 -0.00028 -0.00033 1.94595 A40 1.86942 0.00001 -0.00400 -0.00118 -0.00520 1.86423 A41 1.90959 0.00020 0.00232 0.00091 0.00323 1.91282 A42 1.89566 0.00025 0.00053 0.00208 0.00260 1.89825 A43 1.89511 0.00026 0.00054 0.00224 0.00277 1.89788 D1 -0.05829 -0.00020 0.02461 0.01311 0.03776 -0.02053 D2 3.09300 -0.00020 0.01751 0.00703 0.02451 3.11751 D3 1.46134 -0.00060 -0.00506 0.00448 -0.00051 1.46083 D4 -1.67055 -0.00060 -0.01217 -0.00160 -0.01375 -1.68431 D5 -3.10811 0.00135 -0.03491 0.01298 -0.02188 -3.12999 D6 0.04318 0.00135 -0.04202 0.00690 -0.03513 0.00805 D7 0.05670 -0.00002 -0.01384 -0.00688 -0.02067 0.03603 D8 -3.08173 0.00042 -0.00341 -0.00831 -0.01167 -3.09340 D9 -1.54652 -0.00051 0.01490 -0.00578 0.00908 -1.53744 D10 1.59823 -0.00007 0.02533 -0.00721 0.01808 1.61631 D11 3.10635 -0.00161 0.04580 -0.00683 0.03905 -3.13778 D12 -0.03208 -0.00117 0.05623 -0.00826 0.04806 0.01598 D13 -0.88563 -0.00006 0.01203 0.02683 0.03666 -0.84896 D14 2.17411 0.00029 -0.00056 0.02904 0.03028 2.20439 D15 1.22113 -0.00002 0.01186 0.02489 0.03486 1.25600 D16 -2.00232 0.00033 -0.00073 0.02710 0.02848 -1.97384 D17 -2.97969 0.00017 0.01405 0.02562 0.03775 -2.94193 D18 0.08004 0.00052 0.00146 0.02783 0.03137 0.11142 D19 0.01645 0.00023 -0.02162 -0.00838 -0.03002 -0.01357 D20 -3.12380 0.00032 -0.01429 -0.00676 -0.02107 3.13832 D21 -3.13466 0.00022 -0.01460 -0.00242 -0.01704 3.13149 D22 0.00828 0.00031 -0.00727 -0.00080 -0.00809 0.00020 D23 0.02629 -0.00002 0.00835 -0.00237 0.00589 0.03218 D24 -3.13182 -0.00005 0.00704 0.00397 0.01094 -3.12088 D25 -3.11675 -0.00012 0.00040 -0.00412 -0.00375 -3.12050 D26 0.00831 -0.00015 -0.00091 0.00222 0.00130 0.00961 D27 -3.10792 -0.00023 0.01270 0.00957 0.02226 -3.08565 D28 0.03510 -0.00013 0.02045 0.01128 0.03173 0.06683 D29 -0.02783 -0.00017 0.00244 0.00872 0.01110 -0.01672 D30 3.11810 -0.00010 0.00292 0.00627 0.00919 3.12729 D31 3.12999 -0.00013 0.00365 0.00248 0.00607 3.13607 D32 -0.00726 -0.00006 0.00413 0.00004 0.00415 -0.00311 D33 -0.01347 0.00021 0.00026 -0.00411 -0.00386 -0.01732 D34 3.12493 -0.00024 -0.01033 -0.00266 -0.01291 3.11202 D35 3.12374 0.00014 -0.00023 -0.00164 -0.00193 3.12181 D36 -0.02105 -0.00031 -0.01082 -0.00019 -0.01098 -0.03202 D37 3.10923 0.00003 -0.01731 0.00342 -0.01390 3.09533 D38 -1.10147 -0.00005 -0.01633 0.00389 -0.01244 -1.11391 D39 1.04167 -0.00009 -0.01657 0.00288 -0.01369 1.02798 D40 3.11399 -0.00014 0.00465 -0.02303 -0.01740 3.09659 D41 -1.04839 -0.00005 -0.00553 -0.01925 -0.02371 -1.07210 D42 0.95116 0.00015 0.00217 -0.01643 -0.01324 0.93792 D43 -0.16362 -0.00001 -0.02447 -0.02754 -0.05307 -0.21669 D44 1.95718 0.00008 -0.03464 -0.02376 -0.05938 1.89780 D45 -2.32646 0.00027 -0.02694 -0.02094 -0.04891 -2.37537 D46 -1.08295 0.00034 -0.00663 0.00016 -0.00646 -1.08942 D47 1.05740 0.00010 -0.00327 -0.00144 -0.00470 1.05270 D48 3.12854 0.00025 -0.00512 0.00039 -0.00472 3.12382 D49 -3.13045 -0.00019 0.00786 -0.00436 0.00349 -3.12695 D50 -0.99009 -0.00043 0.01122 -0.00597 0.00525 -0.98484 D51 1.08105 -0.00027 0.00937 -0.00413 0.00523 1.08628 D52 1.02869 0.00008 -0.00261 -0.00612 -0.00873 1.01996 D53 -3.11414 -0.00016 0.00076 -0.00773 -0.00697 -3.12111 D54 -1.04301 -0.00000 -0.00109 -0.00589 -0.00699 -1.04999 Item Value Threshold Converged? Maximum Force 0.005751 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.153836 0.001800 NO RMS Displacement 0.042269 0.001200 NO Predicted change in Energy=-3.913025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324645 0.771182 -0.379321 2 6 0 0.196256 0.694070 1.008049 3 6 0 1.249177 0.201424 1.782930 4 6 0 2.424941 -0.227141 1.140103 5 6 0 2.550893 -0.125413 -0.241871 6 6 0 1.514793 0.380835 -1.012879 7 1 0 1.620723 0.486253 -2.085202 8 1 0 3.471724 -0.450310 -0.709199 9 1 0 3.253487 -0.632074 1.706011 10 8 0 1.058012 0.158974 3.112755 11 6 0 2.132836 -0.273234 3.960771 12 1 0 1.754001 -0.175299 4.973439 13 1 0 2.387249 -1.313762 3.754323 14 1 0 3.008932 0.365150 3.833504 15 1 0 -0.711953 1.014772 1.504055 16 6 0 -0.313783 -1.571674 -0.707036 17 8 0 0.254323 -2.266399 -0.023743 18 6 0 -1.390543 -1.303826 -1.668637 19 6 0 -2.010863 -2.622293 -2.166041 20 1 0 -1.279002 -3.229082 -2.695519 21 1 0 -2.436687 -3.196982 -1.345919 22 1 0 -2.809640 -2.353832 -2.857311 23 1 0 -2.111940 -0.688114 -1.120368 24 1 0 -0.976026 -0.702660 -2.476735 25 1 0 -0.490381 1.163143 -0.966728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395430 0.000000 3 C 2.419652 1.397063 0.000000 4 C 2.777866 2.415183 1.406882 0.000000 5 C 2.403946 2.788936 2.429219 1.391425 0.000000 6 C 1.403645 2.433270 2.814123 2.415230 1.387171 7 H 2.161257 3.411817 3.896360 3.399748 2.153421 8 H 3.391898 3.871336 3.402232 2.136698 1.082536 9 H 3.859515 3.404772 2.172072 1.081994 2.131804 10 O 3.620390 2.336395 1.344165 2.430831 3.682809 11 C 4.816301 3.661227 2.397737 2.836127 4.225969 12 H 5.620581 4.348183 3.252094 3.891956 5.276076 13 H 5.068366 4.046463 2.734481 2.831309 4.172351 14 H 5.011801 4.000316 2.707100 2.818912 4.130270 15 H 2.163556 1.083381 2.141340 3.393363 3.872265 16 C 2.450298 2.887084 3.433170 3.566553 3.242594 17 O 3.059130 3.135656 3.216202 3.197607 3.147321 18 C 2.984939 3.697860 4.598611 4.858620 4.354220 19 C 4.490283 5.093573 5.847702 6.028574 5.544949 20 H 4.892705 5.593203 6.181956 6.119055 5.506473 21 H 4.930070 5.254887 5.909692 6.215761 5.960655 22 H 5.072464 5.767679 6.673468 6.921197 6.367236 23 H 2.935241 3.430504 4.529628 5.089746 4.778116 24 H 2.874560 3.933041 4.890158 4.987405 4.215090 25 H 1.078401 2.142719 3.392873 3.856259 3.381589 6 7 8 9 10 6 C 0.000000 7 H 1.082687 0.000000 8 H 2.147698 2.489325 0.000000 9 H 3.382515 4.276666 2.431853 0.000000 10 O 4.156769 5.238560 4.561203 2.724848 0.000000 11 C 5.054401 6.114971 4.861337 2.543338 1.435681 12 H 6.016852 7.090827 5.942944 3.623974 2.014518 13 H 5.134107 6.158544 4.673828 2.326080 2.085050 14 H 5.071501 6.080532 4.638459 2.362306 2.089994 15 H 3.419828 4.313174 4.954605 4.298558 2.540292 16 C 2.692493 3.142725 3.948104 4.408068 4.412230 17 O 3.094353 3.700507 3.757619 3.828583 4.045487 18 C 3.421853 3.527837 5.028981 5.779837 5.567488 19 C 4.772715 4.781005 6.074427 6.831335 6.709630 20 H 4.864984 4.752326 5.851191 6.830913 7.118751 21 H 5.340962 5.529497 6.546674 6.947741 6.584462 22 H 5.438846 5.318868 6.906035 7.781379 7.544178 23 H 3.782511 4.030237 5.603830 6.064599 5.355883 24 H 3.085614 2.882693 4.792739 5.948876 6.010168 25 H 2.152872 2.483128 4.285771 4.937904 4.477506 11 12 13 14 15 11 C 0.000000 12 H 1.085636 0.000000 13 H 1.090892 1.784193 0.000000 14 H 1.091455 1.779435 1.792066 0.000000 15 H 3.973315 4.419709 4.482279 4.437716 0.000000 16 C 5.427736 6.204305 5.221669 5.950481 3.425955 17 O 4.835066 5.620815 4.441922 5.421371 3.746189 18 C 6.720607 7.434979 6.609108 7.239780 3.987776 19 C 7.760551 8.434107 7.490418 8.373631 5.327759 20 H 8.042629 8.794181 7.662266 8.598431 5.997354 21 H 7.588794 8.162519 7.268380 8.316848 5.369909 22 H 8.674283 9.321667 8.473671 9.274461 5.896549 23 H 6.633869 7.234844 6.663089 7.202328 3.427445 24 H 7.161767 7.952122 7.107120 7.539179 4.343500 25 H 5.764086 6.489551 6.058394 5.993681 2.485131 16 17 18 19 20 16 C 0.000000 17 O 1.127952 0.000000 18 C 1.468275 2.517500 0.000000 19 C 2.472362 3.138020 1.539663 0.000000 20 H 2.762736 3.227419 2.184842 1.088191 0.000000 21 H 2.748912 3.139374 2.186916 1.088206 1.778394 22 H 3.385964 4.174281 2.128214 1.089940 1.770618 23 H 2.045700 3.048404 1.095497 2.201067 3.103450 24 H 2.079804 3.158514 1.089150 2.202819 2.553913 25 H 2.752790 3.633946 2.718254 4.252028 4.785633 21 22 23 24 25 21 H 0.000000 22 H 1.770395 0.000000 23 H 2.539833 2.505668 0.000000 24 H 3.103855 2.496668 1.769249 0.000000 25 H 4.789841 4.617616 2.465808 2.448916 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.342767 1.030195 1.157711 2 6 0 0.640079 0.052319 1.315815 3 6 0 1.655044 -0.081241 0.365135 4 6 0 1.656418 0.771857 -0.753587 5 6 0 0.684332 1.757970 -0.890304 6 6 0 -0.314139 1.906029 0.061210 7 1 0 -1.055476 2.689918 -0.029048 8 1 0 0.716899 2.409307 -1.754355 9 1 0 2.415515 0.684910 -1.519697 10 8 0 2.570263 -1.041303 0.582930 11 6 0 3.673271 -1.175767 -0.326174 12 1 0 4.285423 -1.972890 0.084277 13 1 0 3.317417 -1.449910 -1.320287 14 1 0 4.254430 -0.252996 -0.371127 15 1 0 0.635282 -0.611774 2.171777 16 6 0 -1.694697 -0.372511 -0.328446 17 8 0 -1.078661 -0.836085 -1.151778 18 6 0 -2.939643 -0.255333 0.441107 19 6 0 -4.085090 -1.000940 -0.267823 20 1 0 -4.293676 -0.569076 -1.244627 21 1 0 -3.863573 -2.060744 -0.377089 22 1 0 -4.969124 -0.890897 0.360144 23 1 0 -2.707929 -0.688124 1.420451 24 1 0 -3.149469 0.804442 0.579301 25 1 0 -1.115380 1.131478 1.903204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7120767 0.5356872 0.4932003 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.0844364937 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.73D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999881 0.015269 -0.002208 -0.000093 Ang= 1.77 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= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1903 99. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1606 640. Error on total polarization charges = 0.01719 SCF Done: E(RB3LYP) = -539.263341260 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000599651 -0.003608001 0.004733206 2 6 -0.001037071 0.002360041 0.003123401 3 6 0.002990993 -0.000943070 -0.004351136 4 6 0.000993462 -0.000024976 -0.000996450 5 6 0.001021425 0.001406853 0.001335795 6 6 0.001647146 -0.001691758 -0.002933362 7 1 0.000209223 -0.000347188 0.000106850 8 1 -0.000011084 0.000282498 -0.000388273 9 1 -0.001370917 0.000518010 0.000589926 10 8 -0.001388861 0.000897026 0.001831865 11 6 -0.001409559 0.000477431 -0.001202739 12 1 0.000155806 -0.000626398 0.000421368 13 1 0.000568605 -0.000449180 0.000734755 14 1 0.000028203 -0.000096973 -0.000217255 15 1 0.000255504 0.000209470 -0.000523834 16 6 -0.006686461 0.000346372 -0.006527684 17 8 0.004442869 -0.003104049 0.004304733 18 6 0.000534250 -0.001899043 0.002232148 19 6 -0.000177690 -0.000109355 -0.000106547 20 1 0.000218655 0.000069487 -0.000015543 21 1 0.000335830 0.000050796 0.000205468 22 1 0.000049425 -0.000128585 -0.000060093 23 1 0.000173088 0.000465223 -0.001726235 24 1 -0.000255810 0.000759293 -0.000413781 25 1 -0.000687379 0.005186076 -0.000156586 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686461 RMS 0.001975205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006758922 RMS 0.001203310 Search for a local minimum. Step number 20 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -5.67D-04 DEPred=-3.91D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 1.5074D+00 9.0803D-01 Trust test= 1.45D+00 RLast= 3.03D-01 DXMaxT set to 9.08D-01 ITU= 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00428 0.00581 0.00748 0.00924 Eigenvalues --- 0.01405 0.01683 0.01730 0.01925 0.02125 Eigenvalues --- 0.02279 0.02386 0.02798 0.02925 0.04330 Eigenvalues --- 0.04584 0.05379 0.05494 0.06035 0.06635 Eigenvalues --- 0.08499 0.09511 0.09758 0.10013 0.10428 Eigenvalues --- 0.12678 0.14576 0.15643 0.15994 0.16004 Eigenvalues --- 0.16010 0.16033 0.16089 0.16129 0.16169 Eigenvalues --- 0.16286 0.16873 0.19471 0.21306 0.22152 Eigenvalues --- 0.22796 0.26060 0.27147 0.28774 0.30303 Eigenvalues --- 0.31350 0.32675 0.33523 0.34103 0.34212 Eigenvalues --- 0.34623 0.34793 0.34820 0.34841 0.34932 Eigenvalues --- 0.34942 0.35051 0.35419 0.35747 0.35856 Eigenvalues --- 0.36218 0.39074 0.39551 0.41148 0.46919 Eigenvalues --- 0.52314 0.56104 0.93682 1.18432 RFO step: Lambda=-9.97763344D-04 EMin= 3.18827459D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10875749 RMS(Int)= 0.03082427 Iteration 2 RMS(Cart)= 0.03293139 RMS(Int)= 0.01222137 Iteration 3 RMS(Cart)= 0.02335705 RMS(Int)= 0.00241515 Iteration 4 RMS(Cart)= 0.00014689 RMS(Int)= 0.00241469 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00241469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63698 -0.00042 -0.01180 -0.00462 -0.01616 2.62082 R2 2.65250 0.00360 -0.00999 0.00083 -0.00880 2.64370 R3 4.63039 0.00405 0.44428 0.07481 0.51909 5.14949 R4 2.03788 0.00249 0.00092 0.00094 0.00185 2.03974 R5 2.64007 -0.00104 0.00839 -0.00066 0.00764 2.64770 R6 2.04729 -0.00040 0.00200 -0.00031 0.00169 2.04898 R7 2.65862 -0.00044 -0.00521 -0.00147 -0.00704 2.65159 R8 2.54010 0.00178 0.00303 0.00834 0.01137 2.55147 R9 2.62941 -0.00038 0.00155 -0.00213 -0.00084 2.62857 R10 2.04467 -0.00093 0.00352 -0.00161 0.00191 2.04659 R11 2.62137 0.00046 0.00656 -0.00139 0.00526 2.62663 R12 2.04570 0.00008 0.00079 -0.00003 0.00076 2.04646 R13 2.04598 -0.00011 0.00207 0.00000 0.00207 2.04805 R14 2.71304 -0.00043 0.00542 -0.00216 0.00325 2.71630 R15 2.05155 0.00027 -0.00100 0.00024 -0.00075 2.05080 R16 2.06149 0.00041 -0.00049 -0.00057 -0.00106 2.06043 R17 2.06255 0.00001 -0.00126 0.00020 -0.00106 2.06149 R18 2.13152 0.00676 -0.01913 -0.00022 -0.01935 2.11217 R19 2.77464 -0.00086 -0.03386 -0.00639 -0.04025 2.73439 R20 2.90954 -0.00007 0.01256 0.00416 0.01672 2.92626 R21 2.07019 -0.00070 0.00285 -0.00099 0.00187 2.07206 R22 2.05820 0.00062 -0.00448 0.00195 -0.00252 2.05567 R23 2.05638 0.00009 0.00018 -0.00151 -0.00132 2.05506 R24 2.05641 0.00002 -0.00105 -0.00002 -0.00106 2.05535 R25 2.05969 -0.00003 -0.00011 -0.00140 -0.00151 2.05817 A1 2.10761 0.00045 -0.00435 0.00015 -0.00654 2.10107 A2 1.62699 0.00122 -0.02408 0.00963 -0.01451 1.61248 A3 2.08530 -0.00067 0.00405 -0.00137 0.00059 2.08589 A4 1.46525 -0.00090 -0.05336 -0.00654 -0.06005 1.40520 A5 2.08982 0.00017 0.00665 0.00075 0.00429 2.09411 A6 1.64863 0.00155 -0.02544 0.01165 -0.01345 1.63518 A7 2.09623 -0.00136 0.01152 -0.00316 0.00860 2.10484 A8 2.11292 0.00026 -0.00061 0.00021 -0.00068 2.11224 A9 2.07402 0.00111 -0.01084 0.00297 -0.00815 2.06587 A10 2.07584 0.00184 -0.00441 0.00439 -0.00033 2.07551 A11 2.04057 -0.00300 0.00765 -0.00504 0.00270 2.04327 A12 2.16672 0.00116 -0.00334 0.00069 -0.00258 2.16415 A13 2.10272 0.00011 -0.00682 -0.00186 -0.00913 2.09359 A14 2.11179 -0.00135 0.01471 -0.00071 0.01421 2.12600 A15 2.06862 0.00123 -0.00777 0.00254 -0.00503 2.06359 A16 2.10727 -0.00048 0.00646 -0.00154 0.00494 2.11221 A17 2.07581 0.00068 -0.00889 0.00204 -0.00686 2.06895 A18 2.10010 -0.00020 0.00244 -0.00052 0.00191 2.10201 A19 2.07593 -0.00056 -0.00046 0.00212 0.00211 2.07804 A20 2.09778 0.00063 0.00847 -0.00041 0.00753 2.10530 A21 2.10941 -0.00007 -0.00813 -0.00188 -0.01051 2.09890 A22 2.07991 -0.00021 -0.00433 -0.00369 -0.00803 2.07189 A23 1.83648 0.00059 -0.00425 0.00031 -0.00395 1.83253 A24 1.92833 0.00121 -0.00487 0.00237 -0.00251 1.92582 A25 1.93476 -0.00041 -0.00446 0.00052 -0.00396 1.93080 A26 1.92192 -0.00095 0.00665 -0.00244 0.00420 1.92612 A27 1.91357 0.00004 0.00368 0.00065 0.00432 1.91789 A28 1.92690 -0.00046 0.00312 -0.00136 0.00174 1.92864 A29 1.95698 -0.00370 -0.09172 -0.02162 -0.10982 1.84717 A30 1.67523 0.00412 -0.07497 -0.00501 -0.07718 1.59805 A31 2.64342 -0.00039 0.16262 0.02563 0.18326 2.82668 A32 1.92925 -0.00199 -0.02269 -0.00099 -0.02380 1.90545 A33 1.83141 0.00137 -0.00538 0.00107 -0.00444 1.82698 A34 1.88337 0.00069 0.00905 0.00104 0.01005 1.89342 A35 1.95807 0.00034 0.00254 0.00089 0.00318 1.96125 A36 1.96742 0.00052 0.00011 0.00194 0.00205 1.96947 A37 1.88781 -0.00085 0.01709 -0.00404 0.01300 1.90081 A38 1.94306 -0.00026 -0.00605 -0.00080 -0.00689 1.93618 A39 1.94595 -0.00040 -0.00065 -0.00211 -0.00277 1.94319 A40 1.86423 0.00034 -0.01039 0.00366 -0.00677 1.85746 A41 1.91282 0.00018 0.00645 0.00079 0.00724 1.92006 A42 1.89825 0.00001 0.00519 -0.00228 0.00285 1.90110 A43 1.89788 0.00016 0.00555 0.00080 0.00633 1.90421 D1 -0.02053 -0.00056 0.07551 -0.01601 0.05943 0.03890 D2 3.11751 -0.00044 0.04902 -0.00959 0.03917 -3.12650 D3 1.46083 -0.00088 -0.00101 -0.01792 -0.01872 1.44211 D4 -1.68431 -0.00076 -0.02750 -0.01149 -0.03898 -1.72329 D5 -3.12999 0.00154 -0.04377 0.00093 -0.04252 3.11067 D6 0.00805 0.00165 -0.07026 0.00735 -0.06278 -0.05473 D7 0.03603 0.00003 -0.04135 -0.00284 -0.04396 -0.00793 D8 -3.09340 0.00067 -0.02334 0.01338 -0.00959 -3.10299 D9 -1.53744 -0.00082 0.01816 -0.01019 0.00775 -1.52969 D10 1.61631 -0.00018 0.03617 0.00604 0.04212 1.65843 D11 -3.13778 -0.00208 0.07810 -0.01987 0.05841 -3.07937 D12 0.01598 -0.00145 0.09611 -0.00364 0.09277 0.10875 D13 -0.84896 -0.00006 0.07333 0.06892 0.13166 -0.71730 D14 2.20439 0.00018 0.06057 0.06568 0.13536 2.33974 D15 1.25600 0.00027 0.06972 0.06819 0.12834 1.38433 D16 -1.97384 0.00051 0.05696 0.06495 0.13204 -1.84180 D17 -2.94193 0.00029 0.07551 0.06785 0.13398 -2.80796 D18 0.11142 0.00053 0.06274 0.06461 0.13767 0.24909 D19 -0.01357 0.00061 -0.06003 0.01894 -0.04119 -0.05476 D20 3.13832 0.00054 -0.04213 0.01435 -0.02789 3.11043 D21 3.13149 0.00050 -0.03407 0.01267 -0.02147 3.11002 D22 0.00020 0.00044 -0.01617 0.00808 -0.00817 -0.00797 D23 0.03218 -0.00013 0.01178 -0.00335 0.00814 0.04032 D24 -3.12088 -0.00021 0.02188 -0.00692 0.01485 -3.10603 D25 -3.12050 -0.00009 -0.00750 0.00156 -0.00612 -3.12662 D26 0.00961 -0.00017 0.00260 -0.00201 0.00060 0.01021 D27 -3.08565 -0.00033 0.04453 0.01004 0.05458 -3.03107 D28 0.06683 -0.00040 0.06346 0.00516 0.06861 0.13544 D29 -0.01672 -0.00035 0.02221 -0.01561 0.00650 -0.01022 D30 3.12729 -0.00022 0.01837 -0.00740 0.01104 3.13833 D31 3.13607 -0.00026 0.01214 -0.01211 -0.00010 3.13596 D32 -0.00311 -0.00013 0.00831 -0.00390 0.00443 0.00132 D33 -0.01732 0.00045 -0.00771 0.01866 0.01100 -0.00632 D34 3.11202 -0.00019 -0.02581 0.00233 -0.02310 3.08892 D35 3.12181 0.00032 -0.00385 0.01034 0.00637 3.12819 D36 -0.03202 -0.00032 -0.02195 -0.00599 -0.02773 -0.05976 D37 3.09533 0.00012 -0.02780 0.00602 -0.02178 3.07356 D38 -1.11391 -0.00004 -0.02489 0.00452 -0.02036 -1.13428 D39 1.02798 -0.00006 -0.02738 0.00479 -0.02259 1.00539 D40 3.09659 -0.00017 -0.03480 -0.02988 -0.06164 3.03496 D41 -1.07210 -0.00001 -0.04742 -0.02871 -0.07289 -1.14499 D42 0.93792 -0.00001 -0.02648 -0.03235 -0.05565 0.88227 D43 -0.21669 0.00016 -0.10614 -0.04593 -0.15533 -0.37203 D44 1.89780 0.00032 -0.11876 -0.04476 -0.16659 1.73121 D45 -2.37537 0.00032 -0.09782 -0.04839 -0.14934 -2.52471 D46 -1.08942 0.00034 -0.01293 -0.01313 -0.02605 -1.11546 D47 1.05270 0.00009 -0.00941 -0.01419 -0.02361 1.02909 D48 3.12382 0.00026 -0.00945 -0.01215 -0.02162 3.10219 D49 -3.12695 -0.00031 0.00698 -0.01437 -0.00737 -3.13433 D50 -0.98484 -0.00055 0.01050 -0.01544 -0.00494 -0.98978 D51 1.08628 -0.00038 0.01046 -0.01340 -0.00295 1.08333 D52 1.01996 0.00016 -0.01746 -0.01117 -0.02861 0.99135 D53 -3.12111 -0.00008 -0.01394 -0.01223 -0.02617 3.13590 D54 -1.04999 0.00009 -0.01398 -0.01019 -0.02418 -1.07418 Item Value Threshold Converged? Maximum Force 0.006759 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.434409 0.001800 NO RMS Displacement 0.125761 0.001200 NO Predicted change in Energy=-2.915470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303504 0.865201 -0.304212 2 6 0 0.213343 0.770184 1.076467 3 6 0 1.268823 0.232513 1.824775 4 6 0 2.391922 -0.269831 1.150126 5 6 0 2.464767 -0.184874 -0.236346 6 6 0 1.432455 0.382109 -0.974477 7 1 0 1.523017 0.486360 -2.049427 8 1 0 3.343368 -0.577071 -0.733332 9 1 0 3.219678 -0.725052 1.679746 10 8 0 1.120646 0.207915 3.166574 11 6 0 2.233215 -0.206934 3.976648 12 1 0 1.898790 -0.076848 5.000843 13 1 0 2.471768 -1.253546 3.785552 14 1 0 3.102825 0.423905 3.787272 15 1 0 -0.662794 1.128565 1.605234 16 6 0 -0.453519 -1.730074 -0.646314 17 8 0 0.076502 -2.309730 0.148895 18 6 0 -1.382744 -1.362481 -1.692808 19 6 0 -1.975831 -2.647664 -2.320850 20 1 0 -1.201230 -3.235179 -2.808143 21 1 0 -2.488154 -3.252141 -1.575799 22 1 0 -2.695130 -2.320498 -3.070378 23 1 0 -2.143512 -0.755185 -1.188129 24 1 0 -0.859168 -0.741634 -2.416519 25 1 0 -0.531369 1.255695 -0.865966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386879 0.000000 3 C 2.421719 1.401104 0.000000 4 C 2.786555 2.415215 1.403159 0.000000 5 C 2.403814 2.775703 2.419239 1.390981 0.000000 6 C 1.398987 2.417274 2.808019 2.420649 1.389955 7 H 2.162524 3.401032 3.890822 3.400583 2.150514 8 H 3.391913 3.858436 3.391619 2.132384 1.082937 9 H 3.868988 3.411412 2.178027 1.083007 2.129106 10 O 3.625756 2.346890 1.350180 2.431142 3.679785 11 C 4.816536 3.666836 2.398692 2.831673 4.219411 12 H 5.619253 4.354184 3.252687 3.886958 5.268790 13 H 5.090838 4.066338 2.738629 2.814168 4.161463 14 H 4.977066 3.977119 2.692878 2.818012 4.119130 15 H 2.156172 1.084273 2.140620 3.390270 3.859817 16 C 2.724990 3.108692 3.595064 3.668248 3.327478 17 O 3.215125 3.219470 3.270046 3.244198 3.219819 18 C 3.119968 3.842478 4.684891 4.850182 4.279180 19 C 4.647840 5.293008 6.000783 6.064572 5.489025 20 H 5.034582 5.756227 6.292057 6.113259 5.418306 21 H 5.134471 5.523739 6.149926 6.335612 5.977766 22 H 5.176115 5.933621 6.796566 6.920693 6.262361 23 H 3.065102 3.606926 4.658022 5.125736 4.739977 24 H 2.897510 3.954343 4.844160 4.849035 4.013936 25 H 1.079382 2.136204 3.395244 3.864905 3.383563 6 7 8 9 10 6 C 0.000000 7 H 1.083784 0.000000 8 H 2.151689 2.485291 0.000000 9 H 3.385982 4.272343 2.420773 0.000000 10 O 4.156426 5.238904 4.556970 2.736243 0.000000 11 C 5.049934 6.107260 4.853180 2.552904 1.437403 12 H 6.011037 7.082706 5.934458 3.632438 2.012744 13 H 5.139398 6.162336 4.651625 2.296322 2.084354 14 H 5.046398 6.047045 4.636343 2.403211 2.088289 15 H 3.406197 4.306594 4.942411 4.302911 2.542841 16 C 2.850598 3.284510 3.969048 4.462399 4.557621 17 O 3.216610 3.839681 3.801690 3.838524 4.066345 18 C 3.388944 3.462490 4.886062 5.741318 5.687416 19 C 4.754857 4.705074 5.924648 6.833339 6.917682 20 H 4.835639 4.674081 5.658954 6.781321 7.276212 21 H 5.379641 5.503654 6.470889 7.040177 6.890974 22 H 5.360396 5.168517 6.705579 7.752038 7.736446 23 H 3.758541 3.965691 5.508577 6.081893 5.526819 24 H 2.931522 2.705094 4.530067 5.780713 5.999353 25 H 2.152100 2.492581 4.288382 4.947158 4.482007 11 12 13 14 15 11 C 0.000000 12 H 1.085236 0.000000 13 H 1.090331 1.786016 0.000000 14 H 1.090891 1.781351 1.792227 0.000000 15 H 3.974170 4.420961 4.500413 4.408823 0.000000 16 C 5.559700 6.336946 5.331586 6.078149 3.644871 17 O 4.870816 5.643393 4.480858 5.465270 3.806489 18 C 6.822989 7.564806 6.699370 7.303614 4.195322 19 C 7.958122 8.673463 7.681981 8.516832 5.603401 20 H 8.185296 8.975826 7.803499 8.684083 6.229773 21 H 7.899005 8.519388 7.572271 8.575249 5.713273 22 H 8.855299 9.554197 8.650954 9.390176 6.155305 23 H 6.791998 7.423188 6.803431 7.325908 3.680206 24 H 7.121890 7.941381 7.058532 7.452710 4.439674 25 H 5.764817 6.488513 6.078794 5.962539 2.477956 16 17 18 19 20 16 C 0.000000 17 O 1.117712 0.000000 18 C 1.446974 2.533486 0.000000 19 C 2.442023 3.228918 1.548510 0.000000 20 H 2.738233 3.351587 2.187217 1.087490 0.000000 21 H 2.705618 3.231125 2.192359 1.087643 1.781890 22 H 3.354029 4.248033 2.130224 1.089138 1.771199 23 H 2.024858 3.022038 1.096484 2.211934 3.108490 24 H 2.067654 3.148930 1.087815 2.211118 2.547184 25 H 2.994850 3.756556 2.874605 4.409011 4.938494 21 22 23 24 25 21 H 0.000000 22 H 1.773292 0.000000 23 H 2.550266 2.509452 0.000000 24 H 3.108545 2.508207 1.777263 0.000000 25 H 4.965225 4.725511 2.597390 2.549704 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.253640 1.181016 1.121525 2 6 0 0.736240 0.233195 1.334144 3 6 0 1.704351 -0.019315 0.353281 4 6 0 1.617845 0.654109 -0.874673 5 6 0 0.610823 1.590603 -1.083757 6 6 0 -0.327198 1.866442 -0.095827 7 1 0 -1.076867 2.633106 -0.253336 8 1 0 0.567273 2.099069 -2.038910 9 1 0 2.321560 0.470642 -1.677186 10 8 0 2.656362 -0.929736 0.649588 11 6 0 3.743886 -1.116377 -0.271598 12 1 0 4.401170 -1.832314 0.211257 13 1 0 3.375690 -1.516750 -1.216561 14 1 0 4.274329 -0.177293 -0.435293 15 1 0 0.794489 -0.314067 2.268360 16 6 0 -1.789171 -0.573032 -0.289514 17 8 0 -1.081031 -1.145022 -0.938086 18 6 0 -2.977117 -0.178046 0.436093 19 6 0 -4.210178 -0.876290 -0.188329 20 1 0 -4.367097 -0.545242 -1.212252 21 1 0 -4.109250 -1.958829 -0.158487 22 1 0 -5.068646 -0.581604 0.413679 23 1 0 -2.792710 -0.500693 1.467679 24 1 0 -3.050013 0.907095 0.413832 25 1 0 -1.007621 1.341109 1.877136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7366333 0.5146298 0.4782163 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.4762837222 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.87D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998205 0.059526 -0.006547 -0.000794 Ang= 6.87 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= 10852812. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1446 206. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-14 for 1873 1860. Error on total polarization charges = 0.01710 SCF Done: E(RB3LYP) = -539.263762331 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.002304294 -0.008224646 0.002655588 2 6 -0.001086712 0.004234786 0.007564957 3 6 0.002480082 -0.002259569 -0.003152201 4 6 0.001898221 -0.000175562 -0.001276897 5 6 0.000694248 0.000738091 0.000460313 6 6 0.004472822 -0.000474677 -0.003257591 7 1 -0.000501138 -0.000806934 0.000237991 8 1 -0.000099506 0.000821130 -0.000910986 9 1 -0.002227496 0.001338962 0.001036181 10 8 -0.000731753 0.001641020 -0.000127309 11 6 -0.003846080 0.000810066 -0.002621552 12 1 0.000587308 -0.000816204 0.000944950 13 1 0.000997888 -0.000742101 0.001311566 14 1 0.000559135 -0.000112620 -0.000057853 15 1 0.000582570 0.000331138 -0.000631417 16 6 -0.005439373 0.006819393 -0.008373442 17 8 0.006682803 -0.006511357 0.008304602 18 6 -0.001183022 -0.004859398 0.001034251 19 6 -0.000735039 0.001244087 -0.000670517 20 1 0.000027549 -0.000326020 0.000064666 21 1 -0.000374328 -0.000325764 -0.000152981 22 1 -0.000297769 -0.000341941 -0.000129283 23 1 0.000326590 0.000925778 -0.001333249 24 1 -0.000221225 0.000908400 -0.000322689 25 1 -0.000261479 0.006163943 -0.000597098 ------------------------------------------------------------------- Cartesian Forces: Max 0.008373442 RMS 0.002899873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012454945 RMS 0.001709989 Search for a local minimum. Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -4.21D-04 DEPred=-2.92D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 1.5271D+00 2.2636D+00 Trust test= 1.44D+00 RLast= 7.55D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00431 0.00579 0.00782 0.00931 Eigenvalues --- 0.01388 0.01681 0.01731 0.01935 0.02125 Eigenvalues --- 0.02290 0.02398 0.02614 0.02924 0.04201 Eigenvalues --- 0.04611 0.05368 0.05533 0.06101 0.06502 Eigenvalues --- 0.08310 0.09374 0.09799 0.10087 0.10458 Eigenvalues --- 0.12509 0.14364 0.15727 0.15994 0.16000 Eigenvalues --- 0.16008 0.16053 0.16087 0.16131 0.16208 Eigenvalues --- 0.16284 0.16894 0.19605 0.21319 0.22255 Eigenvalues --- 0.23376 0.25621 0.26701 0.28786 0.30489 Eigenvalues --- 0.31394 0.32714 0.33547 0.34157 0.34210 Eigenvalues --- 0.34620 0.34790 0.34814 0.34841 0.34932 Eigenvalues --- 0.34942 0.35051 0.35429 0.35751 0.35858 Eigenvalues --- 0.36220 0.39190 0.39856 0.40417 0.46522 Eigenvalues --- 0.51070 0.55929 0.93789 1.16675 RFO step: Lambda=-7.60738383D-04 EMin= 3.16036921D-03 Quartic linear search produced a step of -0.31741. Iteration 1 RMS(Cart)= 0.03748129 RMS(Int)= 0.00069058 Iteration 2 RMS(Cart)= 0.00091017 RMS(Int)= 0.00055043 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00055042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62082 0.00194 0.00513 0.00244 0.00759 2.62841 R2 2.64370 0.00453 0.00279 0.00515 0.00797 2.65167 R3 5.14949 0.00290 -0.16477 0.07748 -0.08728 5.06220 R4 2.03974 0.00275 -0.00059 0.00413 0.00354 2.04327 R5 2.64770 -0.00247 -0.00242 0.00027 -0.00216 2.64555 R6 2.04898 -0.00065 -0.00054 -0.00022 -0.00075 2.04823 R7 2.65159 0.00006 0.00223 -0.00110 0.00111 2.65269 R8 2.55147 -0.00025 -0.00361 0.00004 -0.00357 2.54790 R9 2.62857 0.00088 0.00027 0.00333 0.00358 2.63215 R10 2.04659 -0.00177 -0.00061 0.00104 0.00044 2.04702 R11 2.62663 -0.00020 -0.00167 -0.00095 -0.00262 2.62401 R12 2.04646 0.00002 -0.00024 -0.00002 -0.00026 2.04619 R13 2.04805 -0.00036 -0.00066 0.00055 -0.00011 2.04794 R14 2.71630 -0.00132 -0.00103 -0.00070 -0.00173 2.71456 R15 2.05080 0.00062 0.00024 0.00000 0.00024 2.05104 R16 2.06043 0.00071 0.00034 0.00036 0.00070 2.06112 R17 2.06149 0.00037 0.00034 0.00004 0.00037 2.06186 R18 2.11217 0.01245 0.00614 0.00430 0.01044 2.12261 R19 2.73439 0.00194 0.01278 -0.00399 0.00879 2.74318 R20 2.92626 0.00070 -0.00531 0.00494 -0.00036 2.92590 R21 2.07206 -0.00034 -0.00059 0.00106 0.00047 2.07252 R22 2.05567 0.00064 0.00080 0.00051 0.00131 2.05698 R23 2.05506 0.00020 0.00042 0.00036 0.00078 2.05584 R24 2.05535 0.00023 0.00034 0.00026 0.00059 2.05594 R25 2.05817 0.00018 0.00048 0.00007 0.00056 2.05873 A1 2.10107 0.00087 0.00208 0.00133 0.00326 2.10433 A2 1.61248 0.00131 0.00461 0.01028 0.01488 1.62736 A3 2.08589 -0.00089 -0.00019 -0.00040 -0.00096 2.08493 A4 1.40520 -0.00005 0.01906 0.00694 0.02601 1.43121 A5 2.09411 0.00022 -0.00136 0.00149 -0.00019 2.09392 A6 1.63518 0.00158 0.00427 0.01746 0.02170 1.65689 A7 2.10484 -0.00204 -0.00273 -0.00027 -0.00299 2.10185 A8 2.11224 0.00064 0.00022 -0.00018 -0.00000 2.11224 A9 2.06587 0.00141 0.00259 0.00065 0.00320 2.06907 A10 2.07551 0.00227 0.00011 0.00005 0.00015 2.07566 A11 2.04327 -0.00496 -0.00086 -0.00233 -0.00317 2.04009 A12 2.16415 0.00270 0.00082 0.00226 0.00309 2.16724 A13 2.09359 0.00046 0.00290 0.00095 0.00381 2.09740 A14 2.12600 -0.00245 -0.00451 -0.00267 -0.00717 2.11883 A15 2.06359 0.00199 0.00160 0.00171 0.00332 2.06691 A16 2.11221 -0.00072 -0.00157 0.00106 -0.00050 2.11170 A17 2.06895 0.00145 0.00218 -0.00007 0.00210 2.07105 A18 2.10201 -0.00073 -0.00061 -0.00096 -0.00157 2.10043 A19 2.07804 -0.00079 -0.00067 -0.00260 -0.00322 2.07482 A20 2.10530 0.00030 -0.00239 0.00201 -0.00039 2.10491 A21 2.09890 0.00048 0.00334 0.00090 0.00421 2.10311 A22 2.07189 0.00108 0.00255 0.00069 0.00324 2.07512 A23 1.83253 0.00121 0.00125 0.00005 0.00131 1.83383 A24 1.92582 0.00200 0.00080 0.00212 0.00291 1.92873 A25 1.93080 -0.00003 0.00126 -0.00086 0.00040 1.93120 A26 1.92612 -0.00174 -0.00133 -0.00194 -0.00327 1.92284 A27 1.91789 -0.00042 -0.00137 0.00090 -0.00047 1.91742 A28 1.92864 -0.00093 -0.00055 -0.00026 -0.00081 1.92783 A29 1.84717 -0.00247 0.03486 -0.02783 0.00615 1.85331 A30 1.59805 0.00405 0.02450 -0.00243 0.02137 1.61942 A31 2.82668 -0.00163 -0.05817 0.02936 -0.02779 2.79889 A32 1.90545 0.00218 0.00755 0.00663 0.01418 1.91963 A33 1.82698 -0.00004 0.00141 -0.00081 0.00060 1.82758 A34 1.89342 -0.00089 -0.00319 0.00088 -0.00231 1.89111 A35 1.96125 -0.00055 -0.00101 -0.00044 -0.00144 1.95981 A36 1.96947 -0.00029 -0.00065 -0.00138 -0.00205 1.96742 A37 1.90081 -0.00040 -0.00413 -0.00474 -0.00887 1.89194 A38 1.93618 0.00006 0.00219 -0.00133 0.00086 1.93703 A39 1.94319 0.00048 0.00088 0.00232 0.00320 1.94639 A40 1.85746 0.00051 0.00215 0.00069 0.00284 1.86030 A41 1.92006 -0.00034 -0.00230 -0.00046 -0.00276 1.91730 A42 1.90110 -0.00021 -0.00090 -0.00013 -0.00102 1.90008 A43 1.90421 -0.00050 -0.00201 -0.00111 -0.00312 1.90110 D1 0.03890 -0.00147 -0.01886 -0.01885 -0.03772 0.00117 D2 -3.12650 -0.00106 -0.01243 -0.00938 -0.02181 3.13488 D3 1.44211 -0.00081 0.00594 -0.00483 0.00109 1.44321 D4 -1.72329 -0.00040 0.01237 0.00464 0.01701 -1.70628 D5 3.11067 0.00168 0.01350 0.02116 0.03459 -3.13792 D6 -0.05473 0.00209 0.01993 0.03063 0.05051 -0.00422 D7 -0.00793 0.00060 0.01395 0.01415 0.02808 0.02016 D8 -3.10299 0.00098 0.00304 0.00659 0.00960 -3.09339 D9 -1.52969 -0.00074 -0.00246 -0.00181 -0.00425 -1.53395 D10 1.65843 -0.00037 -0.01337 -0.00937 -0.02273 1.63569 D11 -3.07937 -0.00252 -0.01854 -0.02598 -0.04458 -3.12395 D12 0.10875 -0.00214 -0.02945 -0.03354 -0.06305 0.04569 D13 -0.71730 -0.00045 -0.04179 0.00940 -0.03007 -0.74737 D14 2.33974 -0.00083 -0.04296 0.01035 -0.03481 2.30493 D15 1.38433 0.00021 -0.04074 0.00867 -0.02985 1.35449 D16 -1.84180 -0.00017 -0.04191 0.00961 -0.03460 -1.87640 D17 -2.80796 0.00019 -0.04253 0.00731 -0.03298 -2.84094 D18 0.24909 -0.00020 -0.04370 0.00826 -0.03773 0.21136 D19 -0.05476 0.00130 0.01307 0.01282 0.02589 -0.02887 D20 3.11043 0.00100 0.00885 0.01356 0.02242 3.13286 D21 3.11002 0.00090 0.00682 0.00361 0.01040 3.12042 D22 -0.00797 0.00061 0.00259 0.00435 0.00693 -0.00104 D23 0.04032 -0.00027 -0.00258 -0.00233 -0.00490 0.03542 D24 -3.10603 -0.00055 -0.00471 -0.00656 -0.01126 -3.11729 D25 -3.12662 -0.00007 0.00194 -0.00320 -0.00126 -3.12788 D26 0.01021 -0.00035 -0.00019 -0.00743 -0.00762 0.00259 D27 -3.03107 -0.00090 -0.01732 0.00357 -0.01376 -3.04484 D28 0.13544 -0.00119 -0.02178 0.00439 -0.01738 0.11806 D29 -0.01022 -0.00045 -0.00206 -0.00209 -0.00415 -0.01437 D30 3.13833 -0.00050 -0.00350 -0.00600 -0.00952 3.12881 D31 3.13596 -0.00017 0.00003 0.00200 0.00206 3.13802 D32 0.00132 -0.00022 -0.00141 -0.00191 -0.00332 -0.00200 D33 -0.00632 0.00035 -0.00349 -0.00372 -0.00722 -0.01354 D34 3.08892 -0.00003 0.00733 0.00384 0.01112 3.10004 D35 3.12819 0.00041 -0.00202 0.00027 -0.00173 3.12645 D36 -0.05976 0.00003 0.00880 0.00783 0.01660 -0.04316 D37 3.07356 0.00005 0.00691 0.00675 0.01366 3.08722 D38 -1.13428 -0.00029 0.00646 0.00556 0.01203 -1.12225 D39 1.00539 -0.00012 0.00717 0.00610 0.01327 1.01866 D40 3.03496 0.00034 0.01956 0.00742 0.02621 3.06117 D41 -1.14499 0.00077 0.02314 0.00983 0.03217 -1.11281 D42 0.88227 -0.00011 0.01766 0.00439 0.02125 0.90353 D43 -0.37203 0.00027 0.04931 -0.01619 0.03392 -0.33811 D44 1.73121 0.00070 0.05288 -0.01378 0.03988 1.77109 D45 -2.52471 -0.00018 0.04740 -0.01923 0.02896 -2.49576 D46 -1.11546 0.00036 0.00827 0.00414 0.01241 -1.10306 D47 1.02909 0.00031 0.00749 0.00424 0.01174 1.04082 D48 3.10219 0.00028 0.00686 0.00461 0.01147 3.11367 D49 -3.13433 -0.00062 0.00234 0.00125 0.00359 -3.13074 D50 -0.98978 -0.00067 0.00157 0.00135 0.00292 -0.98686 D51 1.08333 -0.00071 0.00094 0.00172 0.00266 1.08599 D52 0.99135 0.00057 0.00908 0.00897 0.01805 1.00940 D53 3.13590 0.00051 0.00831 0.00907 0.01738 -3.12990 D54 -1.07418 0.00048 0.00768 0.00944 0.01712 -1.05706 Item Value Threshold Converged? Maximum Force 0.012455 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.111270 0.001800 NO RMS Displacement 0.037295 0.001200 NO Predicted change in Energy=-5.338119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313457 0.838364 -0.319973 2 6 0 0.217638 0.757447 1.065254 3 6 0 1.272805 0.230321 1.819349 4 6 0 2.412191 -0.246466 1.152288 5 6 0 2.501535 -0.153671 -0.234618 6 6 0 1.466998 0.392295 -0.982801 7 1 0 1.560627 0.495854 -2.057495 8 1 0 3.396584 -0.518189 -0.722945 9 1 0 3.242355 -0.682720 1.694427 10 8 0 1.108206 0.195116 3.157091 11 6 0 2.207761 -0.224064 3.980960 12 1 0 1.853604 -0.115116 5.001116 13 1 0 2.460518 -1.265834 3.779829 14 1 0 3.075800 0.416960 3.819487 15 1 0 -0.667376 1.105494 1.585252 16 6 0 -0.422132 -1.713302 -0.671957 17 8 0 0.127284 -2.307832 0.106722 18 6 0 -1.390419 -1.366909 -1.696482 19 6 0 -2.012737 -2.653054 -2.293003 20 1 0 -1.256906 -3.257064 -2.790422 21 1 0 -2.515001 -3.244256 -1.530205 22 1 0 -2.747003 -2.330246 -3.030235 23 1 0 -2.132765 -0.746593 -1.179809 24 1 0 -0.892300 -0.754225 -2.445711 25 1 0 -0.509555 1.251395 -0.886691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390893 0.000000 3 C 2.422141 1.399963 0.000000 4 C 2.783720 2.414845 1.403744 0.000000 5 C 2.403977 2.781364 2.424048 1.392875 0.000000 6 C 1.403202 2.426678 2.813537 2.420746 1.388569 7 H 2.166040 3.409342 3.896571 3.402779 2.151760 8 H 3.392389 3.864014 3.396169 2.135267 1.082798 9 H 3.866516 3.408643 2.174483 1.083238 2.133054 10 O 3.624275 2.342031 1.348290 2.431996 3.683301 11 C 4.818212 3.664054 2.398576 2.836138 4.226387 12 H 5.620958 4.350720 3.252737 3.891369 5.275814 13 H 5.083887 4.061169 2.737266 2.818762 4.165858 14 H 4.994322 3.983820 2.699292 2.827448 4.134146 15 H 2.159461 1.083874 2.141268 3.391015 3.865154 16 C 2.678802 3.087363 3.585678 3.675984 3.342385 17 O 3.180452 3.212924 3.269179 3.250113 3.223971 18 C 3.108246 3.837437 4.690945 4.881671 4.330854 19 C 4.636165 5.280529 6.001673 6.102596 5.555404 20 H 5.034053 5.758196 6.309618 6.170165 5.503550 21 H 5.112007 5.497032 6.135118 6.360796 6.032901 22 H 5.172235 5.924186 6.799546 6.960813 6.332464 23 H 3.038981 3.581458 4.641898 5.132779 4.766726 24 H 2.917010 3.980451 4.883416 4.911525 4.094840 25 H 1.081254 2.140767 3.397359 3.864921 3.386159 6 7 8 9 10 6 C 0.000000 7 H 1.083724 0.000000 8 H 2.149374 2.485970 0.000000 9 H 3.387491 4.277167 2.427868 0.000000 10 O 4.160086 5.242808 4.560719 2.732137 0.000000 11 C 5.056436 6.115554 4.860713 2.551271 1.436486 12 H 6.017823 7.091058 5.942065 3.631115 2.013030 13 H 5.139953 6.163416 4.659417 2.302215 2.085887 14 H 5.064664 6.069669 4.648773 2.398523 2.087920 15 H 3.414543 4.313382 4.947716 4.300653 2.540110 16 C 2.845869 3.275884 4.001685 4.482224 4.543743 17 O 3.205086 3.820858 3.818310 3.855576 4.065920 18 C 3.430593 3.508402 4.958175 5.781779 5.678047 19 C 4.806177 4.768649 6.023578 6.884607 6.896078 20 H 4.899487 4.749744 5.781944 6.854522 7.272153 21 H 5.420375 5.556725 6.559722 7.078620 6.850376 22 H 5.418673 5.242970 6.808142 7.804434 7.715121 23 H 3.780764 3.994390 5.552891 6.095673 5.495399 24 H 3.003482 2.780335 4.627977 5.851601 6.024505 25 H 2.157325 2.495452 4.291406 4.947706 4.481634 11 12 13 14 15 11 C 0.000000 12 H 1.085365 0.000000 13 H 1.090700 1.784388 0.000000 14 H 1.091090 1.781324 1.792189 0.000000 15 H 3.971593 4.417393 4.497008 4.413304 0.000000 16 C 5.548315 6.317985 5.322433 6.078372 3.619495 17 O 4.866230 5.634118 4.474534 5.468351 3.803725 18 C 6.818088 7.546422 6.695514 7.318142 4.171971 19 C 7.941990 8.636777 7.669008 8.525300 5.565747 20 H 8.188688 8.958526 7.807204 8.715600 6.206930 21 H 7.861232 8.457800 7.540981 8.560418 5.660399 22 H 8.839827 9.517090 8.638763 9.400578 6.118160 23 H 6.763633 7.381988 6.779813 7.312726 3.636366 24 H 7.154966 7.962643 7.089463 7.508009 4.444975 25 H 5.766698 6.489849 6.077350 5.974877 2.481269 16 17 18 19 20 16 C 0.000000 17 O 1.123238 0.000000 18 C 1.451626 2.537775 0.000000 19 C 2.457835 3.233813 1.548318 0.000000 20 H 2.750990 3.348203 2.187972 1.087903 0.000000 21 H 2.731394 3.246242 2.194713 1.087957 1.780762 22 H 3.368549 4.254707 2.132425 1.089432 1.771128 23 H 2.029459 3.033224 1.096731 2.210928 3.108644 24 H 2.070529 3.157239 1.088507 2.210034 2.552640 25 H 2.973749 3.749737 2.878749 4.413841 4.950650 21 22 23 24 25 21 H 0.000000 22 H 1.771816 0.000000 23 H 2.550921 2.511836 0.000000 24 H 3.109914 2.503085 1.772376 0.000000 25 H 4.964555 4.735938 2.590886 2.568959 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.268576 1.140240 1.131902 2 6 0 0.723499 0.186565 1.334073 3 6 0 1.701437 -0.037167 0.357611 4 6 0 1.643097 0.690965 -0.841104 5 6 0 0.650174 1.649266 -1.030480 6 6 0 -0.305784 1.891192 -0.052862 7 1 0 -1.051482 2.665106 -0.192324 8 1 0 0.635261 2.205085 -1.959617 9 1 0 2.365805 0.533915 -1.632579 10 8 0 2.634828 -0.970627 0.632051 11 6 0 3.726564 -1.150896 -0.283977 12 1 0 4.359939 -1.902583 0.176261 13 1 0 3.361458 -1.506016 -1.248452 14 1 0 4.283896 -0.220879 -0.406150 15 1 0 0.762841 -0.393248 2.248979 16 6 0 -1.786219 -0.524872 -0.317285 17 8 0 -1.084996 -1.067828 -1.006595 18 6 0 -2.986309 -0.194687 0.429697 19 6 0 -4.211167 -0.906504 -0.195065 20 1 0 -4.387938 -0.558463 -1.210522 21 1 0 -4.089458 -1.987624 -0.190953 22 1 0 -5.070555 -0.645340 0.421464 23 1 0 -2.781948 -0.538004 1.451064 24 1 0 -3.092630 0.888490 0.446122 25 1 0 -1.014135 1.302587 1.897994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7187782 0.5154850 0.4773473 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.9947552605 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.85D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999864 -0.016303 0.001674 0.001960 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= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 648. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1452 210. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 648. Iteration 1 A^-1*A deviation from orthogonality is 8.39D-15 for 1667 1643. Error on total polarization charges = 0.01729 SCF Done: E(RB3LYP) = -539.264491093 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000075600 -0.003592633 0.003132890 2 6 -0.001320414 0.002295702 0.003412129 3 6 0.002042677 -0.001990235 -0.004297486 4 6 0.002158663 -0.000029925 -0.001591576 5 6 0.000941231 0.000665736 0.001882048 6 6 0.000289070 -0.001305329 -0.001564972 7 1 -0.000246712 -0.000384948 0.000448904 8 1 -0.000025070 0.000455308 -0.000645343 9 1 -0.002119681 0.001017596 0.000417577 10 8 -0.000659311 0.001323307 0.001048567 11 6 -0.002961692 0.000671104 -0.002183659 12 1 0.000492549 -0.000613774 0.000817207 13 1 0.000759051 -0.000485817 0.000981906 14 1 0.000465626 -0.000136125 -0.000012928 15 1 0.000409502 0.000348545 -0.000558693 16 6 -0.001663594 0.000976578 -0.001465591 17 8 0.001784260 -0.000886513 0.000329010 18 6 -0.000952225 -0.003790117 0.001079104 19 6 0.000064925 0.000661929 -0.000131135 20 1 -0.000091960 -0.000170050 0.000073601 21 1 0.000004015 -0.000111208 0.000201074 22 1 -0.000007216 0.000049490 0.000014447 23 1 0.000718888 0.000410586 -0.001107836 24 1 -0.000018061 0.000747837 -0.000276336 25 1 -0.000140119 0.003872958 -0.000002908 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297486 RMS 0.001445502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003868681 RMS 0.000916845 Search for a local minimum. Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 22 DE= -7.29D-04 DEPred=-5.34D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.5683D+00 6.1053D-01 Trust test= 1.37D+00 RLast= 2.04D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00430 0.00555 0.00804 0.00869 Eigenvalues --- 0.01368 0.01682 0.01728 0.01912 0.02034 Eigenvalues --- 0.02213 0.02435 0.02645 0.02905 0.03293 Eigenvalues --- 0.04535 0.05159 0.05518 0.05977 0.06076 Eigenvalues --- 0.08534 0.09385 0.09772 0.10127 0.10433 Eigenvalues --- 0.12604 0.14399 0.15449 0.15963 0.15996 Eigenvalues --- 0.16010 0.16055 0.16072 0.16131 0.16148 Eigenvalues --- 0.16327 0.16770 0.19574 0.21087 0.22283 Eigenvalues --- 0.22638 0.25625 0.26675 0.28281 0.30690 Eigenvalues --- 0.31361 0.32561 0.33400 0.34141 0.34253 Eigenvalues --- 0.34561 0.34783 0.34811 0.34851 0.34935 Eigenvalues --- 0.34966 0.35068 0.35470 0.35750 0.35855 Eigenvalues --- 0.36504 0.37667 0.39614 0.40543 0.44706 Eigenvalues --- 0.48835 0.55963 0.91934 1.22423 RFO step: Lambda=-8.95279617D-04 EMin= 3.08416999D-03 Quartic linear search produced a step of 0.82000. Iteration 1 RMS(Cart)= 0.07661884 RMS(Int)= 0.00164232 Iteration 2 RMS(Cart)= 0.00362908 RMS(Int)= 0.00025543 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00025541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62841 -0.00100 0.00622 -0.00847 -0.00215 2.62625 R2 2.65167 0.00148 0.00653 -0.00689 -0.00021 2.65146 R3 5.06220 0.00209 -0.07157 0.17772 0.10615 5.16835 R4 2.04327 0.00158 0.00290 0.00240 0.00530 2.04858 R5 2.64555 -0.00187 -0.00177 -0.00080 -0.00262 2.64293 R6 2.04823 -0.00050 -0.00062 -0.00122 -0.00184 2.04639 R7 2.65269 -0.00027 0.00091 -0.00364 -0.00288 2.64981 R8 2.54790 0.00091 -0.00293 0.00897 0.00604 2.55394 R9 2.63215 -0.00098 0.00293 -0.00294 -0.00010 2.63205 R10 2.04702 -0.00181 0.00036 -0.00414 -0.00378 2.04324 R11 2.62401 0.00047 -0.00215 0.00169 -0.00040 2.62361 R12 2.04619 0.00013 -0.00022 0.00035 0.00014 2.04633 R13 2.04794 -0.00051 -0.00009 -0.00118 -0.00128 2.04666 R14 2.71456 -0.00103 -0.00142 -0.00681 -0.00823 2.70633 R15 2.05104 0.00056 0.00020 0.00186 0.00206 2.05310 R16 2.06112 0.00047 0.00057 0.00128 0.00185 2.06298 R17 2.06186 0.00027 0.00031 0.00134 0.00165 2.06351 R18 2.12261 0.00156 0.00856 -0.00889 -0.00033 2.12228 R19 2.74318 -0.00014 0.00721 -0.01378 -0.00657 2.73661 R20 2.92590 -0.00045 -0.00030 0.00310 0.00280 2.92870 R21 2.07252 -0.00077 0.00038 -0.00077 -0.00039 2.07213 R22 2.05698 0.00062 0.00107 0.00188 0.00295 2.05993 R23 2.05584 -0.00002 0.00064 -0.00068 -0.00004 2.05580 R24 2.05594 0.00018 0.00049 0.00057 0.00106 2.05700 R25 2.05873 0.00003 0.00046 -0.00043 0.00003 2.05876 A1 2.10433 0.00065 0.00268 0.00271 0.00453 2.10887 A2 1.62736 0.00101 0.01220 -0.00389 0.00826 1.63561 A3 2.08493 -0.00089 -0.00079 -0.00061 -0.00281 2.08212 A4 1.43121 -0.00129 0.02133 -0.01661 0.00464 1.43585 A5 2.09392 0.00025 -0.00016 -0.00211 -0.00372 2.09019 A6 1.65689 0.00161 0.01780 0.02628 0.04416 1.70104 A7 2.10185 -0.00152 -0.00245 -0.00624 -0.00868 2.09317 A8 2.11224 0.00034 -0.00000 0.00116 0.00110 2.11334 A9 2.06907 0.00119 0.00262 0.00504 0.00761 2.07668 A10 2.07566 0.00202 0.00012 0.00887 0.00876 2.08442 A11 2.04009 -0.00387 -0.00260 -0.01234 -0.01487 2.02522 A12 2.16724 0.00185 0.00254 0.00367 0.00628 2.17352 A13 2.09740 -0.00024 0.00313 -0.00532 -0.00244 2.09496 A14 2.11883 -0.00147 -0.00588 -0.00677 -0.01254 2.10629 A15 2.06691 0.00171 0.00272 0.01220 0.01503 2.08194 A16 2.11170 -0.00079 -0.00041 -0.00192 -0.00237 2.10933 A17 2.07105 0.00109 0.00172 0.00549 0.00723 2.07828 A18 2.10043 -0.00030 -0.00129 -0.00358 -0.00486 2.09557 A19 2.07482 -0.00010 -0.00264 0.00289 0.00043 2.07524 A20 2.10491 0.00003 -0.00032 -0.00319 -0.00366 2.10125 A21 2.10311 0.00006 0.00346 -0.00002 0.00329 2.10641 A22 2.07512 0.00065 0.00265 -0.00038 0.00227 2.07740 A23 1.83383 0.00102 0.00107 0.00662 0.00767 1.84150 A24 1.92873 0.00146 0.00239 0.00640 0.00876 1.93749 A25 1.93120 0.00008 0.00033 0.00376 0.00406 1.93526 A26 1.92284 -0.00133 -0.00268 -0.00775 -0.01046 1.91238 A27 1.91742 -0.00038 -0.00039 -0.00312 -0.00354 1.91388 A28 1.92783 -0.00078 -0.00066 -0.00545 -0.00614 1.92169 A29 1.85331 -0.00209 0.00504 -0.03820 -0.03293 1.82039 A30 1.61942 0.00320 0.01752 -0.01732 0.00039 1.61980 A31 2.79889 -0.00114 -0.02279 0.05331 0.03019 2.82908 A32 1.91963 0.00038 0.01162 0.00641 0.01794 1.93756 A33 1.82758 0.00019 0.00050 -0.00773 -0.00728 1.82030 A34 1.89111 -0.00025 -0.00190 0.00301 0.00100 1.89210 A35 1.95981 -0.00007 -0.00118 0.00182 0.00062 1.96043 A36 1.96742 0.00022 -0.00168 0.00334 0.00156 1.96897 A37 1.89194 -0.00048 -0.00727 -0.00769 -0.01498 1.87696 A38 1.93703 0.00027 0.00070 0.00212 0.00282 1.93985 A39 1.94639 -0.00016 0.00263 -0.00036 0.00226 1.94865 A40 1.86030 -0.00011 0.00233 -0.00556 -0.00323 1.85708 A41 1.91730 -0.00010 -0.00226 0.00123 -0.00104 1.91626 A42 1.90008 -0.00000 -0.00084 0.00099 0.00016 1.90023 A43 1.90110 0.00009 -0.00256 0.00142 -0.00114 1.89996 D1 0.00117 -0.00046 -0.03093 0.00079 -0.03007 -0.02889 D2 3.13488 -0.00022 -0.01788 -0.00505 -0.02293 3.11194 D3 1.44321 -0.00137 0.00090 -0.02085 -0.01985 1.42335 D4 -1.70628 -0.00113 0.01395 -0.02669 -0.01272 -1.71900 D5 -3.13792 0.00095 0.02837 0.00720 0.03563 -3.10229 D6 -0.00422 0.00120 0.04142 0.00136 0.04276 0.03855 D7 0.02016 -0.00014 0.02303 -0.02404 -0.00093 0.01923 D8 -3.09339 0.00033 0.00788 -0.01122 -0.00329 -3.09668 D9 -1.53395 -0.00047 -0.00349 -0.00923 -0.01271 -1.54666 D10 1.63569 0.00001 -0.01864 0.00360 -0.01507 1.62062 D11 -3.12395 -0.00156 -0.03655 -0.03049 -0.06693 3.09231 D12 0.04569 -0.00109 -0.05170 -0.01766 -0.06928 -0.02359 D13 -0.74737 -0.00049 -0.02465 -0.04698 -0.07214 -0.81951 D14 2.30493 -0.00073 -0.02855 -0.04803 -0.07588 2.22905 D15 1.35449 0.00005 -0.02448 -0.04345 -0.06864 1.28584 D16 -1.87640 -0.00019 -0.02837 -0.04450 -0.07238 -1.94878 D17 -2.84094 0.00010 -0.02704 -0.04887 -0.07649 -2.91743 D18 0.21136 -0.00014 -0.03094 -0.04992 -0.08023 0.13113 D19 -0.02887 0.00068 0.02123 0.02260 0.04379 0.01492 D20 3.13286 0.00047 0.01839 0.01240 0.03077 -3.11956 D21 3.12042 0.00044 0.00853 0.02831 0.03683 -3.12593 D22 -0.00104 0.00023 0.00569 0.01811 0.02381 0.02278 D23 0.03542 -0.00032 -0.00402 -0.02300 -0.02715 0.00827 D24 -3.11729 -0.00029 -0.00923 -0.01011 -0.01951 -3.13680 D25 -3.12788 -0.00016 -0.00103 -0.01220 -0.01321 -3.14109 D26 0.00259 -0.00013 -0.00625 0.00070 -0.00556 -0.00297 D27 -3.04484 -0.00071 -0.01129 0.00054 -0.01076 -3.05560 D28 0.11806 -0.00094 -0.01425 -0.01030 -0.02454 0.09352 D29 -0.01437 -0.00022 -0.00340 -0.00014 -0.00361 -0.01797 D30 3.12881 -0.00012 -0.00781 0.00622 -0.00159 3.12722 D31 3.13802 -0.00023 0.00169 -0.01254 -0.01098 3.12704 D32 -0.00200 -0.00013 -0.00272 -0.00618 -0.00895 -0.01095 D33 -0.01354 0.00050 -0.00592 0.02375 0.01784 0.00430 D34 3.10004 0.00002 0.00912 0.01088 0.02009 3.12013 D35 3.12645 0.00040 -0.00142 0.01729 0.01581 -3.14092 D36 -0.04316 -0.00008 0.01361 0.00443 0.01806 -0.02510 D37 3.08722 0.00001 0.01120 0.00522 0.01643 3.10364 D38 -1.12225 -0.00023 0.00986 0.00314 0.01300 -1.10925 D39 1.01866 -0.00017 0.01088 0.00319 0.01407 1.03273 D40 3.06117 0.00036 0.02150 0.03643 0.05814 3.11931 D41 -1.11281 0.00058 0.02638 0.03745 0.06401 -1.04880 D42 0.90353 0.00001 0.01743 0.02620 0.04380 0.94732 D43 -0.33811 0.00035 0.02781 -0.00896 0.01869 -0.31942 D44 1.77109 0.00057 0.03270 -0.00794 0.02456 1.79565 D45 -2.49576 -0.00000 0.02374 -0.01920 0.00434 -2.49141 D46 -1.10306 0.00016 0.01017 -0.00176 0.00841 -1.09465 D47 1.04082 0.00012 0.00962 0.00110 0.01071 1.05154 D48 3.11367 0.00008 0.00941 -0.00079 0.00861 3.12228 D49 -3.13074 -0.00027 0.00295 0.00264 0.00558 -3.12516 D50 -0.98686 -0.00031 0.00240 0.00550 0.00789 -0.97897 D51 1.08599 -0.00035 0.00218 0.00361 0.00579 1.09177 D52 1.00940 0.00025 0.01480 0.00889 0.02371 1.03311 D53 -3.12990 0.00022 0.01425 0.01174 0.02601 -3.10389 D54 -1.05706 0.00018 0.01404 0.00986 0.02391 -1.03315 Item Value Threshold Converged? Maximum Force 0.003869 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.245462 0.001800 NO RMS Displacement 0.076524 0.001200 NO Predicted change in Energy=-6.249482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352168 0.853947 -0.343225 2 6 0 0.236149 0.774073 1.039372 3 6 0 1.281782 0.237555 1.797538 4 6 0 2.447500 -0.198868 1.151897 5 6 0 2.561409 -0.087351 -0.231773 6 6 0 1.523122 0.433717 -0.992021 7 1 0 1.622156 0.537566 -2.065520 8 1 0 3.473838 -0.416829 -0.712944 9 1 0 3.266508 -0.620948 1.717715 10 8 0 1.074982 0.173236 3.131557 11 6 0 2.142289 -0.265229 3.979848 12 1 0 1.755561 -0.195855 4.992769 13 1 0 2.415143 -1.299702 3.762632 14 1 0 3.014628 0.383084 3.874503 15 1 0 -0.654874 1.122404 1.546735 16 6 0 -0.359658 -1.758005 -0.731923 17 8 0 0.257177 -2.327582 0.013977 18 6 0 -1.387909 -1.409451 -1.690230 19 6 0 -2.087553 -2.678031 -2.240767 20 1 0 -1.385765 -3.310333 -2.780373 21 1 0 -2.564166 -3.250301 -1.446904 22 1 0 -2.853581 -2.330863 -2.933278 23 1 0 -2.074888 -0.765672 -1.128114 24 1 0 -0.935952 -0.802019 -2.474454 25 1 0 -0.448894 1.305160 -0.917588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389754 0.000000 3 C 2.413915 1.398577 0.000000 4 C 2.781048 2.418544 1.402218 0.000000 5 C 2.403998 2.786520 2.420973 1.392823 0.000000 6 C 1.403090 2.428724 2.806842 2.418889 1.388355 7 H 2.163161 3.408417 3.889612 3.402250 2.152986 8 H 3.390632 3.869301 3.396446 2.139746 1.082871 9 H 3.862145 3.404307 2.163917 1.081237 2.140652 10 O 3.613854 2.332785 1.351485 2.437483 3.686375 11 C 4.811034 3.655123 2.399113 2.845147 4.236160 12 H 5.616443 4.344965 3.259112 3.902702 5.287438 13 H 5.074656 4.057672 2.740303 2.833516 4.176895 14 H 5.009954 3.988833 2.708822 2.841282 4.157910 15 H 2.158276 1.082901 2.143945 3.395053 3.869247 16 C 2.734973 3.147045 3.615903 3.722879 3.402039 17 O 3.202928 3.266825 3.287984 3.259418 3.223122 18 C 3.156781 3.854357 4.690885 4.924791 4.412727 19 C 4.693376 5.298672 6.013399 6.182486 5.688631 20 H 5.128483 5.822665 6.376566 6.311727 5.697645 21 H 5.154412 5.497173 6.122324 6.417305 6.144291 22 H 5.208476 5.913459 6.788123 7.023925 6.453959 23 H 3.021559 3.522741 4.564333 5.096245 4.770618 24 H 2.990588 4.025526 4.924324 4.996195 4.215673 25 H 1.084060 2.140334 3.392186 3.864449 3.386938 6 7 8 9 10 6 C 0.000000 7 H 1.083048 0.000000 8 H 2.146300 2.483758 0.000000 9 H 3.390336 4.284730 2.448010 0.000000 10 O 4.156029 5.238488 4.569779 2.726255 0.000000 11 C 5.058792 6.120580 4.880400 2.551010 1.432129 12 H 6.022300 7.097546 5.962925 3.631755 2.015819 13 H 5.138790 6.162121 4.683063 2.316725 2.088979 14 H 5.090207 6.103009 4.679253 2.392333 2.087638 15 H 3.415149 4.309907 4.951935 4.294851 2.530807 16 C 2.901062 3.312962 4.061380 4.521361 4.551303 17 O 3.199910 3.794279 3.811339 3.856345 4.079486 18 C 3.515519 3.604471 5.057368 5.822321 5.640954 19 C 4.927405 4.912506 6.194865 6.969012 6.855160 20 H 5.067321 4.936085 6.021825 7.007798 7.289818 21 H 5.521307 5.679429 6.710048 7.136179 6.776895 22 H 5.528735 5.386382 6.973495 7.874708 7.647636 23 H 3.795093 4.030545 5.575161 6.053940 5.380337 24 H 3.125972 2.916442 4.764193 5.938664 6.035092 25 H 2.157267 2.489216 4.288933 4.945596 4.472027 11 12 13 14 15 11 C 0.000000 12 H 1.086453 0.000000 13 H 1.091680 1.779541 0.000000 14 H 1.091963 1.780713 1.789878 0.000000 15 H 3.958496 4.407171 4.494641 4.407987 0.000000 16 C 5.539757 6.299727 5.301942 6.098297 3.684588 17 O 4.851298 5.619412 4.445872 5.463965 3.883760 18 C 6.776528 7.484430 6.648981 7.318591 4.174395 19 C 7.899952 8.558900 7.629866 8.532245 5.553472 20 H 8.210994 8.943693 7.829461 8.791597 6.237566 21 H 7.778882 8.334210 7.465763 8.523016 5.632745 22 H 8.775926 9.414068 8.582421 9.388678 6.068763 23 H 6.642764 7.243082 6.660703 7.228347 3.568766 24 H 7.170894 7.960596 7.097800 7.571050 4.466807 25 H 5.758926 6.484210 6.073917 5.984174 2.479661 16 17 18 19 20 16 C 0.000000 17 O 1.123062 0.000000 18 C 1.448151 2.540392 0.000000 19 C 2.471574 3.271764 1.549802 0.000000 20 H 2.767448 3.387248 2.191294 1.087882 0.000000 21 H 2.756446 3.308406 2.198070 1.088518 1.780554 22 H 3.375468 4.285223 2.131282 1.089448 1.771221 23 H 2.020818 3.030258 1.096524 2.212526 3.111294 24 H 2.069405 3.153282 1.090067 2.213643 2.566624 25 H 3.070084 3.816172 2.974532 4.505754 5.064629 21 22 23 24 25 21 H 0.000000 22 H 1.771564 0.000000 23 H 2.552332 2.512927 0.000000 24 H 3.114646 2.495031 1.763838 0.000000 25 H 5.050423 4.802727 2.641311 2.664819 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.243874 1.164019 1.134586 2 6 0 0.726520 0.191211 1.342899 3 6 0 1.694810 -0.049642 0.362888 4 6 0 1.685517 0.709438 -0.816064 5 6 0 0.723901 1.700159 -0.999699 6 6 0 -0.247238 1.937190 -0.036250 7 1 0 -0.981606 2.721426 -0.172894 8 1 0 0.739296 2.286181 -1.910166 9 1 0 2.421816 0.537273 -1.588913 10 8 0 2.583828 -1.030324 0.635690 11 6 0 3.666364 -1.259499 -0.273481 12 1 0 4.256572 -2.055344 0.172237 13 1 0 3.296736 -1.580810 -1.249134 14 1 0 4.280457 -0.363044 -0.381377 15 1 0 0.749271 -0.389132 2.256878 16 6 0 -1.816766 -0.477463 -0.385819 17 8 0 -1.102432 -0.953299 -1.110095 18 6 0 -2.992995 -0.211131 0.415863 19 6 0 -4.227013 -0.966251 -0.139907 20 1 0 -4.473941 -0.628942 -1.144266 21 1 0 -4.071755 -2.043639 -0.140647 22 1 0 -5.057130 -0.730532 0.525103 23 1 0 -2.716843 -0.548168 1.422099 24 1 0 -3.142327 0.867749 0.460190 25 1 0 -0.967068 1.367776 1.916034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6515279 0.5163956 0.4749423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.0237293188 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.80D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999953 -0.007509 0.000794 0.006042 Ang= -1.11 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= 11139987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1925 1842. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-14 for 1551 1509. Error on total polarization charges = 0.01736 SCF Done: E(RB3LYP) = -539.265097263 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0043 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 0.000022120 0.002038975 0.000285570 2 6 -0.000586677 -0.000438604 0.000483688 3 6 -0.000172010 -0.000106927 -0.000904356 4 6 0.000334748 -0.000244420 -0.000442869 5 6 0.000744000 -0.000072829 0.000745944 6 6 -0.000717134 -0.001135045 -0.000680095 7 1 0.000204284 0.000195239 0.000145310 8 1 0.000091057 0.000037913 -0.000023276 9 1 -0.000215248 0.000411115 -0.000130153 10 8 0.000054690 0.000643858 0.000357316 11 6 -0.000309326 -0.000066964 -0.000234144 12 1 0.000071620 -0.000041943 0.000061077 13 1 0.000144294 -0.000248485 0.000101156 14 1 0.000022382 -0.000080441 -0.000116037 15 1 0.000122972 0.000027999 0.000057609 16 6 -0.001248476 -0.001092811 0.000644546 17 8 0.000176414 -0.000037334 -0.001289255 18 6 -0.000943091 -0.001666378 0.000819566 19 6 0.000465386 0.000419055 0.000331752 20 1 0.000373930 -0.000005370 0.000015824 21 1 0.000650443 0.000444626 0.000275384 22 1 0.000084957 0.000112660 0.000090948 23 1 -0.000460799 0.000183731 -0.000802038 24 1 0.000858446 0.000001597 -0.000386801 25 1 0.000231019 0.000720782 0.000593333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038975 RMS 0.000566545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132827 RMS 0.000506280 Search for a local minimum. Step number 23 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -6.06D-04 DEPred=-6.25D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 2.5683D+00 8.8492D-01 Trust test= 9.70D-01 RLast= 2.95D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00322 0.00435 0.00566 0.00764 0.00897 Eigenvalues --- 0.01383 0.01676 0.01736 0.01930 0.02045 Eigenvalues --- 0.02193 0.02463 0.02675 0.02801 0.03080 Eigenvalues --- 0.04442 0.05108 0.05499 0.05874 0.06086 Eigenvalues --- 0.08578 0.09541 0.09702 0.10116 0.10372 Eigenvalues --- 0.12743 0.14392 0.15422 0.15990 0.15995 Eigenvalues --- 0.16012 0.16065 0.16103 0.16131 0.16197 Eigenvalues --- 0.16346 0.16802 0.19581 0.21175 0.22348 Eigenvalues --- 0.22490 0.25711 0.26596 0.28027 0.30992 Eigenvalues --- 0.31216 0.32737 0.33362 0.34090 0.34277 Eigenvalues --- 0.34628 0.34800 0.34843 0.34877 0.34953 Eigenvalues --- 0.35002 0.35066 0.35480 0.35759 0.35860 Eigenvalues --- 0.36597 0.37247 0.39554 0.40926 0.44446 Eigenvalues --- 0.48677 0.55946 0.91796 1.23233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 RFO step: Lambda=-3.92972566D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11081 -0.11081 Iteration 1 RMS(Cart)= 0.03310651 RMS(Int)= 0.00107160 Iteration 2 RMS(Cart)= 0.00097084 RMS(Int)= 0.00019835 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00019834 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62625 0.00002 -0.00024 -0.00141 -0.00164 2.62462 R2 2.65146 0.00070 -0.00002 0.00036 0.00035 2.65181 R3 5.16835 0.00149 0.01176 0.16845 0.18021 5.34856 R4 2.04858 -0.00020 0.00059 0.00001 0.00060 2.04918 R5 2.64293 -0.00022 -0.00029 0.00146 0.00117 2.64409 R6 2.04639 -0.00008 -0.00020 0.00010 -0.00010 2.04628 R7 2.64981 0.00018 -0.00032 -0.00174 -0.00208 2.64773 R8 2.55394 0.00017 0.00067 0.00460 0.00527 2.55921 R9 2.63205 -0.00074 -0.00001 0.00037 0.00035 2.63240 R10 2.04324 -0.00038 -0.00042 -0.00085 -0.00127 2.04197 R11 2.62361 0.00047 -0.00004 0.00078 0.00074 2.62435 R12 2.04633 0.00009 0.00002 0.00032 0.00034 2.04667 R13 2.04666 -0.00010 -0.00014 0.00030 0.00016 2.04683 R14 2.70633 -0.00002 -0.00091 0.00036 -0.00055 2.70578 R15 2.05310 0.00003 0.00023 0.00013 0.00036 2.05346 R16 2.06298 0.00026 0.00021 0.00055 0.00075 2.06373 R17 2.06351 -0.00003 0.00018 -0.00016 0.00002 2.06353 R18 2.12228 -0.00075 -0.00004 -0.00428 -0.00432 2.11796 R19 2.73661 -0.00097 -0.00073 -0.01291 -0.01364 2.72297 R20 2.92870 -0.00181 0.00031 0.00121 0.00152 2.93022 R21 2.07213 -0.00000 -0.00004 0.00150 0.00146 2.07359 R22 2.05993 0.00064 0.00033 0.00152 0.00185 2.06177 R23 2.05580 0.00021 -0.00000 0.00031 0.00031 2.05611 R24 2.05700 -0.00032 0.00012 -0.00079 -0.00067 2.05633 R25 2.05876 -0.00006 0.00000 -0.00041 -0.00041 2.05835 A1 2.10887 0.00001 0.00050 -0.00129 -0.00087 2.10800 A2 1.63561 -0.00010 0.00092 -0.00335 -0.00243 1.63318 A3 2.08212 -0.00014 -0.00031 -0.00041 -0.00084 2.08128 A4 1.43585 -0.00083 0.00051 -0.01648 -0.01598 1.41987 A5 2.09019 0.00013 -0.00041 0.00219 0.00176 2.09195 A6 1.70104 0.00090 0.00489 0.01286 0.01776 1.71880 A7 2.09317 -0.00052 -0.00096 0.00044 -0.00052 2.09265 A8 2.11334 0.00035 0.00012 0.00111 0.00123 2.11456 A9 2.07668 0.00017 0.00084 -0.00155 -0.00071 2.07597 A10 2.08442 0.00057 0.00097 0.00125 0.00219 2.08661 A11 2.02522 -0.00011 -0.00165 -0.00073 -0.00237 2.02285 A12 2.17352 -0.00045 0.00070 -0.00050 0.00020 2.17372 A13 2.09496 0.00014 -0.00027 -0.00141 -0.00171 2.09324 A14 2.10629 -0.00013 -0.00139 0.00207 0.00069 2.10698 A15 2.08194 -0.00001 0.00167 -0.00068 0.00100 2.08293 A16 2.10933 -0.00036 -0.00026 0.00033 0.00006 2.10939 A17 2.07828 0.00016 0.00080 -0.00078 0.00002 2.07830 A18 2.09557 0.00020 -0.00054 0.00046 -0.00008 2.09549 A19 2.07524 0.00016 0.00005 0.00081 0.00086 2.07611 A20 2.10125 0.00006 -0.00041 0.00136 0.00092 2.10217 A21 2.10641 -0.00023 0.00036 -0.00242 -0.00209 2.10432 A22 2.07740 -0.00051 0.00025 -0.00223 -0.00198 2.07542 A23 1.84150 0.00013 0.00085 0.00048 0.00133 1.84283 A24 1.93749 0.00019 0.00097 0.00035 0.00132 1.93881 A25 1.93526 -0.00007 0.00045 0.00037 0.00082 1.93608 A26 1.91238 -0.00014 -0.00116 -0.00086 -0.00202 1.91036 A27 1.91388 0.00002 -0.00039 0.00045 0.00006 1.91394 A28 1.92169 -0.00012 -0.00068 -0.00076 -0.00144 1.92024 A29 1.82039 -0.00098 -0.00365 -0.03772 -0.04094 1.77945 A30 1.61980 0.00178 0.00004 -0.01641 -0.01599 1.60381 A31 2.82908 -0.00078 0.00335 0.05402 0.05694 2.88602 A32 1.93756 -0.00213 0.00199 -0.00458 -0.00261 1.93495 A33 1.82030 0.00149 -0.00081 0.00721 0.00640 1.82670 A34 1.89210 0.00020 0.00011 -0.00595 -0.00586 1.88624 A35 1.96043 0.00012 0.00007 0.00191 0.00198 1.96241 A36 1.96897 0.00068 0.00017 -0.00003 0.00011 1.96909 A37 1.87696 -0.00025 -0.00166 0.00186 0.00021 1.87716 A38 1.93985 -0.00019 0.00031 -0.00229 -0.00198 1.93787 A39 1.94865 -0.00097 0.00025 -0.00435 -0.00411 1.94455 A40 1.85708 0.00002 -0.00036 -0.00086 -0.00121 1.85586 A41 1.91626 0.00044 -0.00012 0.00188 0.00176 1.91802 A42 1.90023 0.00024 0.00002 0.00300 0.00302 1.90325 A43 1.89996 0.00050 -0.00013 0.00284 0.00271 1.90266 D1 -0.02889 0.00031 -0.00333 0.00516 0.00184 -0.02705 D2 3.11194 0.00026 -0.00254 0.00081 -0.00173 3.11022 D3 1.42335 -0.00072 -0.00220 -0.01601 -0.01819 1.40516 D4 -1.71900 -0.00077 -0.00141 -0.02036 -0.02176 -1.74076 D5 -3.10229 0.00024 0.00395 -0.00312 0.00084 -3.10145 D6 0.03855 0.00019 0.00474 -0.00747 -0.00273 0.03581 D7 0.01923 -0.00034 -0.00010 -0.00869 -0.00878 0.01045 D8 -3.09668 -0.00010 -0.00036 0.00270 0.00235 -3.09432 D9 -1.54666 0.00028 -0.00141 0.00490 0.00349 -1.54317 D10 1.62062 0.00052 -0.00167 0.01630 0.01463 1.63525 D11 3.09231 -0.00029 -0.00742 -0.00047 -0.00787 3.08444 D12 -0.02359 -0.00004 -0.00768 0.01093 0.00326 -0.02033 D13 -0.81951 0.00028 -0.00799 0.03331 0.02450 -0.79501 D14 2.22905 0.00024 -0.00841 0.04144 0.03384 2.26290 D15 1.28584 0.00031 -0.00761 0.03248 0.02411 1.30996 D16 -1.94878 0.00027 -0.00802 0.04061 0.03346 -1.91532 D17 -2.91743 0.00030 -0.00848 0.03242 0.02308 -2.89435 D18 0.13113 0.00027 -0.00889 0.04055 0.03242 0.16356 D19 0.01492 -0.00010 0.00485 0.00097 0.00583 0.02074 D20 -3.11956 -0.00014 0.00341 -0.00106 0.00235 -3.11721 D21 -3.12593 -0.00005 0.00408 0.00523 0.00932 -3.11662 D22 0.02278 -0.00009 0.00264 0.00320 0.00584 0.02862 D23 0.00827 -0.00004 -0.00301 -0.00344 -0.00646 0.00181 D24 -3.13680 -0.00014 -0.00216 -0.00905 -0.01123 3.13516 D25 -3.14109 0.00000 -0.00146 -0.00122 -0.00268 3.13942 D26 -0.00297 -0.00010 -0.00062 -0.00683 -0.00744 -0.01041 D27 -3.05560 -0.00057 -0.00119 0.00567 0.00447 -3.05113 D28 0.09352 -0.00061 -0.00272 0.00351 0.00079 0.09431 D29 -0.01797 -0.00000 -0.00040 -0.00018 -0.00058 -0.01856 D30 3.12722 0.00000 -0.00018 -0.00333 -0.00350 3.12372 D31 3.12704 0.00010 -0.00122 0.00535 0.00412 3.13116 D32 -0.01095 0.00010 -0.00099 0.00220 0.00120 -0.00975 D33 0.00430 0.00020 0.00198 0.00618 0.00815 0.01245 D34 3.12013 -0.00004 0.00223 -0.00520 -0.00295 3.11718 D35 -3.14092 0.00019 0.00175 0.00936 0.01110 -3.12983 D36 -0.02510 -0.00004 0.00200 -0.00202 -0.00000 -0.02510 D37 3.10364 -0.00012 0.00182 -0.02291 -0.02109 3.08255 D38 -1.10925 -0.00011 0.00144 -0.02346 -0.02202 -1.13127 D39 1.03273 -0.00018 0.00156 -0.02393 -0.02237 1.01036 D40 3.11931 -0.00032 0.00644 -0.00687 -0.00020 3.11911 D41 -1.04880 -0.00041 0.00709 -0.00266 0.00465 -1.04415 D42 0.94732 0.00011 0.00485 0.00036 0.00541 0.95273 D43 -0.31942 0.00023 0.00207 -0.03433 -0.03246 -0.35188 D44 1.79565 0.00015 0.00272 -0.03012 -0.02761 1.76804 D45 -2.49141 0.00066 0.00048 -0.02710 -0.02684 -2.51826 D46 -1.09465 0.00056 0.00093 0.00179 0.00272 -1.09193 D47 1.05154 0.00029 0.00119 -0.00056 0.00063 1.05216 D48 3.12228 0.00037 0.00095 -0.00006 0.00090 3.12318 D49 -3.12516 0.00001 0.00062 -0.00547 -0.00486 -3.13002 D50 -0.97897 -0.00027 0.00087 -0.00782 -0.00695 -0.98592 D51 1.09177 -0.00019 0.00064 -0.00732 -0.00668 1.08509 D52 1.03311 -0.00026 0.00263 -0.00933 -0.00670 1.02640 D53 -3.10389 -0.00053 0.00288 -0.01168 -0.00880 -3.11269 D54 -1.03315 -0.00045 0.00265 -0.01118 -0.00853 -1.04167 Item Value Threshold Converged? Maximum Force 0.002133 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.111523 0.001800 NO RMS Displacement 0.033845 0.001200 NO Predicted change in Energy=-2.050183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351253 0.894670 -0.324886 2 6 0 0.245605 0.812268 1.057523 3 6 0 1.288007 0.252767 1.804584 4 6 0 2.442500 -0.197569 1.150769 5 6 0 2.546301 -0.084095 -0.233722 6 6 0 1.508083 0.451898 -0.984339 7 1 0 1.602679 0.558736 -2.058032 8 1 0 3.451740 -0.421304 -0.723073 9 1 0 3.261360 -0.627294 1.709721 10 8 0 1.087579 0.186100 3.142284 11 6 0 2.155035 -0.270438 3.980302 12 1 0 1.786006 -0.180220 4.998376 13 1 0 2.398355 -1.314644 3.772785 14 1 0 3.043123 0.352437 3.854877 15 1 0 -0.632203 1.178473 1.575116 16 6 0 -0.392071 -1.807573 -0.720058 17 8 0 0.227615 -2.333999 0.051309 18 6 0 -1.384361 -1.441339 -1.698592 19 6 0 -2.090077 -2.699566 -2.267103 20 1 0 -1.382693 -3.343015 -2.786164 21 1 0 -2.594523 -3.260563 -1.482937 22 1 0 -2.831666 -2.339459 -2.978995 23 1 0 -2.075485 -0.781080 -1.159641 24 1 0 -0.894803 -0.845658 -2.470520 25 1 0 -0.446188 1.364176 -0.890153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388887 0.000000 3 C 2.413336 1.399194 0.000000 4 C 2.782779 2.419672 1.401118 0.000000 5 C 2.405105 2.786392 2.418981 1.393006 0.000000 6 C 1.403275 2.427533 2.804671 2.419428 1.388745 7 H 2.163958 3.407728 3.887471 3.402014 2.152153 8 H 3.391661 3.869306 3.394873 2.140072 1.083049 9 H 3.863252 3.404772 2.162782 1.080565 2.140874 10 O 3.614625 2.333931 1.354274 2.439087 3.687586 11 C 4.811003 3.655244 2.399840 2.845031 4.236249 12 H 5.617030 4.346054 3.261256 3.903251 5.287924 13 H 5.085529 4.065801 2.750176 2.850399 4.193833 14 H 5.001060 3.982805 2.700753 2.824084 4.141742 15 H 2.158180 1.082846 2.144013 3.395197 3.868962 16 C 2.830337 3.229549 3.666262 3.758577 3.441065 17 O 3.252862 3.303299 3.299964 3.267853 3.243396 18 C 3.218130 3.915572 4.720571 4.930588 4.408862 19 C 4.759289 5.370431 6.058577 6.203716 5.698362 20 H 5.198310 5.889963 6.413833 6.326561 5.707234 21 H 5.223470 5.577474 6.182663 6.456775 6.170783 22 H 5.256887 5.974652 6.824512 7.032743 6.445598 23 H 3.064965 3.583578 4.600929 5.107903 4.764873 24 H 3.030700 4.061568 4.924196 4.967026 4.174260 25 H 1.084377 2.139304 3.391794 3.866384 3.388714 6 7 8 9 10 6 C 0.000000 7 H 1.083133 0.000000 8 H 2.146753 2.482262 0.000000 9 H 3.390663 4.284139 2.448911 0.000000 10 O 4.156500 5.239033 4.571562 2.727484 0.000000 11 C 5.058456 6.119976 4.881183 2.550851 1.431839 12 H 6.022433 7.097363 5.963873 3.632051 2.016697 13 H 5.152037 6.175846 4.703235 2.339543 2.089952 14 H 5.077820 6.089329 4.660823 2.368374 2.087967 15 H 3.414608 4.310283 4.951723 4.294036 2.529519 16 C 2.964058 3.371738 4.086152 4.543615 4.591490 17 O 3.236262 3.835106 3.827931 3.855747 4.079775 18 C 3.529977 3.612742 5.037855 5.819106 5.673899 19 C 4.952167 4.929167 6.187588 6.981928 6.905507 20 H 5.099463 4.966516 6.013691 7.011088 7.328260 21 H 5.555389 5.703883 6.722804 7.170672 6.843247 22 H 5.532065 5.376907 6.946200 7.876581 7.694738 23 H 3.793800 4.016354 5.556100 6.061254 5.426506 24 H 3.109058 2.894803 4.703837 5.898795 6.041352 25 H 2.158772 2.492093 4.290652 4.946837 4.472231 11 12 13 14 15 11 C 0.000000 12 H 1.086645 0.000000 13 H 1.092078 1.778753 0.000000 14 H 1.091973 1.780915 1.789309 0.000000 15 H 3.956382 4.405960 4.497740 4.403142 0.000000 16 C 5.562725 6.331886 5.311788 6.115245 3.773852 17 O 4.838410 5.616121 4.427254 5.441613 3.924123 18 C 6.793245 7.516052 6.652892 7.325385 4.259851 19 C 7.934211 8.611521 7.651423 8.552374 5.650419 20 H 8.230511 8.980144 7.837757 8.794751 6.326758 21 H 7.832377 8.407435 7.505868 8.563240 5.736501 22 H 8.807943 9.466977 8.601739 9.405385 6.160635 23 H 6.676606 7.293375 6.680476 7.254681 3.660848 24 H 7.158596 7.963288 7.074157 7.546743 4.531362 25 H 5.758442 6.484028 6.083625 5.976136 2.479242 16 17 18 19 20 16 C 0.000000 17 O 1.120777 0.000000 18 C 1.440936 2.541154 0.000000 19 C 2.464189 3.298540 1.550604 0.000000 20 H 2.758208 3.415034 2.190704 1.088046 0.000000 21 H 2.746627 3.343186 2.195581 1.088163 1.781497 22 H 3.367095 4.306039 2.130902 1.089230 1.773085 23 H 2.020100 3.030218 1.097298 2.215236 3.112723 24 H 2.059645 3.136017 1.091043 2.215183 2.564071 25 H 3.176767 3.875159 3.066701 4.594819 5.160382 21 22 23 24 25 21 H 0.000000 22 H 1.772811 0.000000 23 H 2.553773 2.512052 0.000000 24 H 3.113862 2.498285 1.765385 0.000000 25 H 5.133707 4.875519 2.707278 2.753576 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.208913 1.227316 1.116232 2 6 0 0.763044 0.263314 1.350767 3 6 0 1.707790 -0.029798 0.361180 4 6 0 1.679193 0.672039 -0.851147 5 6 0 0.715371 1.655313 -1.062539 6 6 0 -0.237942 1.938415 -0.093179 7 1 0 -0.971234 2.719339 -0.253236 8 1 0 0.716382 2.200854 -1.998156 9 1 0 2.403369 0.465133 -1.625989 10 8 0 2.599476 -1.002979 0.664286 11 6 0 3.662996 -1.277911 -0.254137 12 1 0 4.272689 -2.039385 0.224642 13 1 0 3.275745 -1.663409 -1.199686 14 1 0 4.264656 -0.384376 -0.433034 15 1 0 0.808672 -0.268624 2.292848 16 6 0 -1.848470 -0.534049 -0.373818 17 8 0 -1.103365 -1.030131 -1.048253 18 6 0 -3.009866 -0.189409 0.406362 19 6 0 -4.262883 -0.946665 -0.104405 20 1 0 -4.497983 -0.666116 -1.129034 21 1 0 -4.130671 -2.024641 -0.036688 22 1 0 -5.086154 -0.648698 0.543563 23 1 0 -2.744906 -0.464147 1.435137 24 1 0 -3.128823 0.894692 0.375539 25 1 0 -0.912545 1.472870 1.903937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6383428 0.5115658 0.4703225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 674.0352098328 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.85D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999792 0.020285 -0.001969 0.001194 Ang= 2.34 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= 11337408. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1500 243. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1870 1049. Error on total polarization charges = 0.01699 SCF Done: E(RB3LYP) = -539.265339093 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0043 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 0.000864517 0.002104427 0.000001346 2 6 -0.000261792 -0.000844519 0.000086696 3 6 -0.000586862 0.000063515 0.000401586 4 6 0.000058101 0.000033013 -0.000413561 5 6 0.000258737 -0.000147772 0.000646260 6 6 -0.001228925 -0.000347574 -0.000075081 7 1 0.000086746 0.000145772 0.000096253 8 1 0.000003080 -0.000128725 -0.000007023 9 1 0.000049954 0.000044922 0.000110922 10 8 0.000606089 0.000629994 -0.000536832 11 6 -0.000278172 -0.000219167 -0.000184038 12 1 0.000000114 0.000078303 -0.000035982 13 1 0.000089272 -0.000121030 -0.000170972 14 1 -0.000043707 -0.000003907 0.000051703 15 1 0.000045993 -0.000070357 0.000022113 16 6 -0.000471155 0.000664338 0.001463546 17 8 0.000829427 -0.001143532 -0.000852508 18 6 -0.001591503 -0.001019553 -0.000091612 19 6 0.000487806 0.000394085 0.000147097 20 1 0.000112106 -0.000063416 0.000000897 21 1 0.000112762 0.000202663 0.000226108 22 1 0.000041576 -0.000069915 -0.000026718 23 1 -0.000171810 -0.000254410 -0.000873537 24 1 0.000819656 -0.000329023 -0.000408510 25 1 0.000167989 0.000401867 0.000421849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104427 RMS 0.000541262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034357 RMS 0.000433751 Search for a local minimum. Step number 24 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -2.42D-04 DEPred=-2.05D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.5683D+00 6.6987D-01 Trust test= 1.18D+00 RLast= 2.23D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00160 0.00438 0.00552 0.00603 0.00921 Eigenvalues --- 0.01380 0.01672 0.01747 0.01943 0.02091 Eigenvalues --- 0.02224 0.02448 0.02603 0.02803 0.03077 Eigenvalues --- 0.04295 0.05082 0.05499 0.05635 0.06105 Eigenvalues --- 0.08668 0.09559 0.09698 0.10119 0.10439 Eigenvalues --- 0.12535 0.14365 0.15519 0.15962 0.15996 Eigenvalues --- 0.16013 0.16053 0.16080 0.16135 0.16162 Eigenvalues --- 0.16360 0.16902 0.19607 0.20860 0.21990 Eigenvalues --- 0.22602 0.24171 0.26652 0.27666 0.30299 Eigenvalues --- 0.31790 0.33081 0.33796 0.34085 0.34280 Eigenvalues --- 0.34748 0.34798 0.34841 0.34872 0.34969 Eigenvalues --- 0.35049 0.35080 0.35527 0.35803 0.35862 Eigenvalues --- 0.36726 0.39201 0.39910 0.40840 0.44566 Eigenvalues --- 0.49465 0.55791 0.92082 1.23004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 RFO step: Lambda=-8.24364720D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.65697 -0.34303 Iteration 1 RMS(Cart)= 0.06757426 RMS(Int)= 0.03292960 Iteration 2 RMS(Cart)= 0.03478636 RMS(Int)= 0.01385378 Iteration 3 RMS(Cart)= 0.02672592 RMS(Int)= 0.00182391 Iteration 4 RMS(Cart)= 0.00017900 RMS(Int)= 0.00182312 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00182312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62462 -0.00000 -0.00402 0.00023 -0.00370 2.62092 R2 2.65181 -0.00052 0.00063 -0.00282 -0.00208 2.64972 R3 5.34856 0.00142 0.39683 0.11447 0.51131 5.85987 R4 2.04918 -0.00018 0.00302 -0.00169 0.00132 2.05050 R5 2.64409 -0.00024 0.00143 0.00197 0.00338 2.64747 R6 2.04628 -0.00007 -0.00084 0.00054 -0.00030 2.04598 R7 2.64773 -0.00006 -0.00515 -0.00158 -0.00683 2.64090 R8 2.55921 -0.00096 0.01261 0.00183 0.01445 2.57365 R9 2.63240 -0.00065 0.00066 0.00064 0.00121 2.63360 R10 2.04197 0.00009 -0.00384 0.00238 -0.00145 2.04052 R11 2.62435 0.00031 0.00134 -0.00057 0.00079 2.62514 R12 2.04667 0.00006 0.00072 0.00024 0.00096 2.04763 R13 2.04683 -0.00007 -0.00012 0.00080 0.00068 2.04751 R14 2.70578 -0.00025 -0.00392 0.00308 -0.00084 2.70494 R15 2.05346 -0.00004 0.00143 -0.00098 0.00045 2.05391 R16 2.06373 0.00018 0.00214 -0.00021 0.00193 2.06565 R17 2.06353 -0.00004 0.00061 -0.00112 -0.00052 2.06301 R18 2.11796 0.00040 -0.00875 -0.00040 -0.00915 2.10881 R19 2.72297 0.00066 -0.02952 -0.00054 -0.03006 2.69292 R20 2.93022 -0.00090 0.00399 0.00137 0.00537 2.93558 R21 2.07359 -0.00045 0.00279 -0.00210 0.00069 2.07428 R22 2.06177 0.00048 0.00470 0.00214 0.00684 2.06861 R23 2.05611 0.00007 0.00061 0.00018 0.00078 2.05689 R24 2.05633 0.00001 -0.00098 0.00060 -0.00038 2.05595 R25 2.05835 -0.00001 -0.00081 -0.00013 -0.00095 2.05740 A1 2.10800 0.00002 -0.00018 -0.00319 -0.00386 2.10414 A2 1.63318 -0.00022 -0.00203 -0.00412 -0.00617 1.62701 A3 2.08128 -0.00006 -0.00264 -0.00029 -0.00367 2.07761 A4 1.41987 -0.00087 -0.03037 -0.01738 -0.04778 1.37209 A5 2.09195 0.00006 0.00224 0.00415 0.00696 2.09891 A6 1.71880 0.00087 0.05066 0.01164 0.06224 1.78104 A7 2.09265 -0.00025 -0.00402 0.00516 0.00122 2.09387 A8 2.11456 0.00019 0.00283 -0.00137 0.00139 2.11595 A9 2.07597 0.00007 0.00119 -0.00380 -0.00269 2.07327 A10 2.08661 0.00026 0.00739 -0.00369 0.00358 2.09019 A11 2.02285 0.00041 -0.00984 0.00743 -0.00239 2.02046 A12 2.17372 -0.00067 0.00255 -0.00376 -0.00118 2.17254 A13 2.09324 -0.00003 -0.00426 -0.00062 -0.00506 2.08818 A14 2.10698 -0.00005 -0.00292 0.00632 0.00348 2.11046 A15 2.08293 0.00008 0.00715 -0.00569 0.00154 2.08447 A16 2.10939 -0.00015 -0.00070 0.00264 0.00189 2.11128 A17 2.07830 0.00004 0.00253 -0.00492 -0.00238 2.07592 A18 2.09549 0.00011 -0.00182 0.00229 0.00048 2.09598 A19 2.07611 0.00016 0.00187 0.00002 0.00198 2.07808 A20 2.10217 -0.00004 0.00059 0.00212 0.00254 2.10471 A21 2.10432 -0.00012 -0.00305 -0.00206 -0.00528 2.09904 A22 2.07542 -0.00061 -0.00318 -0.00335 -0.00653 2.06888 A23 1.84283 -0.00001 0.00528 -0.00412 0.00115 1.84398 A24 1.93881 -0.00009 0.00564 -0.00417 0.00146 1.94027 A25 1.93608 0.00004 0.00304 -0.00239 0.00064 1.93672 A26 1.91036 0.00014 -0.00762 0.00545 -0.00219 1.90818 A27 1.91394 -0.00004 -0.00110 0.00226 0.00115 1.91509 A28 1.92024 -0.00003 -0.00500 0.00290 -0.00211 1.91813 A29 1.77945 -0.00079 -0.09318 -0.02577 -0.11424 1.66520 A30 1.60381 0.00203 -0.03185 -0.00011 -0.02735 1.57646 A31 2.88602 -0.00129 0.12423 0.02664 0.14605 3.03207 A32 1.93495 -0.00097 0.00093 -0.00280 -0.00207 1.93288 A33 1.82670 0.00113 0.01031 0.01750 0.02780 1.85451 A34 1.88624 -0.00020 -0.01138 -0.01347 -0.02493 1.86131 A35 1.96241 -0.00030 0.00418 -0.00258 0.00145 1.96386 A36 1.96909 0.00035 0.00076 -0.00355 -0.00302 1.96607 A37 1.87716 0.00006 -0.00472 0.00610 0.00157 1.87874 A38 1.93787 0.00006 -0.00300 0.00031 -0.00271 1.93516 A39 1.94455 -0.00053 -0.00744 -0.00351 -0.01099 1.93356 A40 1.85586 0.00014 -0.00353 0.00163 -0.00192 1.85394 A41 1.91802 0.00020 0.00316 0.00173 0.00485 1.92287 A42 1.90325 -0.00000 0.00609 0.00044 0.00653 1.90978 A43 1.90266 0.00015 0.00502 -0.00056 0.00443 1.90709 D1 -0.02705 0.00039 -0.00663 0.01031 0.00374 -0.02331 D2 3.11022 0.00036 -0.01132 0.00482 -0.00648 3.10373 D3 1.40516 -0.00074 -0.04319 -0.01231 -0.05535 1.34982 D4 -1.74076 -0.00078 -0.04788 -0.01780 -0.06557 -1.80632 D5 -3.10145 0.00012 0.01390 -0.00127 0.01261 -3.08884 D6 0.03581 0.00009 0.00920 -0.00676 0.00239 0.03821 D7 0.01045 -0.00027 -0.01788 0.00037 -0.01744 -0.00699 D8 -3.09432 -0.00026 0.00357 -0.00215 0.00151 -3.09281 D9 -1.54317 0.00051 0.00262 0.01510 0.01773 -1.52543 D10 1.63525 0.00052 0.02408 0.01258 0.03668 1.67193 D11 3.08444 0.00000 -0.03870 0.01184 -0.02684 3.05761 D12 -0.02033 0.00001 -0.01724 0.00932 -0.00789 -0.02821 D13 -0.79501 0.00041 0.02425 0.04091 0.05768 -0.73733 D14 2.26290 0.00009 0.04166 0.04774 0.09679 2.35968 D15 1.30996 0.00047 0.02468 0.03856 0.05650 1.36645 D16 -1.91532 0.00015 0.04209 0.04539 0.09560 -1.81972 D17 -2.89435 0.00038 0.01992 0.04022 0.05206 -2.84229 D18 0.16356 0.00006 0.03733 0.04705 0.09117 0.25473 D19 0.02074 -0.00027 0.02667 -0.01315 0.01357 0.03431 D20 -3.11721 -0.00017 0.01526 -0.00459 0.01071 -3.10650 D21 -3.11662 -0.00024 0.03127 -0.00779 0.02352 -3.09309 D22 0.02862 -0.00013 0.01985 0.00077 0.02066 0.04928 D23 0.00181 0.00004 -0.02223 0.00542 -0.01684 -0.01503 D24 3.13516 0.00008 -0.02915 0.00754 -0.02165 3.11351 D25 3.13942 -0.00008 -0.00988 -0.00389 -0.01371 3.12571 D26 -0.01041 -0.00003 -0.01680 -0.00177 -0.01853 -0.02894 D27 -3.05113 -0.00053 0.00525 -0.00502 0.00022 -3.05091 D28 0.09431 -0.00042 -0.00683 0.00401 -0.00280 0.09151 D29 -0.01856 0.00009 -0.00240 0.00539 0.00297 -0.01559 D30 3.12372 0.00013 -0.00755 0.00665 -0.00088 3.12283 D31 3.13116 0.00004 0.00448 0.00324 0.00770 3.13887 D32 -0.00975 0.00009 -0.00067 0.00451 0.00385 -0.00589 D33 0.01245 0.00003 0.02242 -0.00829 0.01412 0.02657 D34 3.11718 0.00002 0.00099 -0.00568 -0.00460 3.11258 D35 -3.12983 -0.00002 0.02762 -0.00957 0.01801 -3.11181 D36 -0.02510 -0.00003 0.00619 -0.00696 -0.00071 -0.02581 D37 3.08255 0.00001 -0.03655 0.01950 -0.01704 3.06551 D38 -1.13127 0.00012 -0.03958 0.02138 -0.01820 -1.14947 D39 1.01036 0.00004 -0.03992 0.02049 -0.01943 0.99093 D40 3.11911 0.00004 0.01954 0.03542 0.05580 -3.10828 D41 -1.04415 -0.00016 0.03125 0.04144 0.07364 -0.97051 D42 0.95273 0.00037 0.02585 0.05087 0.07736 1.03009 D43 -0.35188 0.00035 -0.05851 0.02654 -0.03275 -0.38463 D44 1.76804 0.00015 -0.04680 0.03256 -0.01491 1.75313 D45 -2.51826 0.00068 -0.05220 0.04199 -0.01119 -2.52945 D46 -1.09193 0.00052 0.00832 0.02795 0.03626 -1.05567 D47 1.05216 0.00044 0.00493 0.02791 0.03283 1.08500 D48 3.12318 0.00041 0.00475 0.02629 0.03104 -3.12897 D49 -3.13002 -0.00008 -0.00780 0.00946 0.00164 -3.12837 D50 -0.98592 -0.00015 -0.01120 0.00942 -0.00178 -0.98770 D51 1.08509 -0.00018 -0.01138 0.00780 -0.00358 1.08151 D52 1.02640 -0.00019 -0.00528 0.00602 0.00074 1.02714 D53 -3.11269 -0.00027 -0.00867 0.00597 -0.00269 -3.11537 D54 -1.04167 -0.00030 -0.00885 0.00435 -0.00448 -1.04616 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.368405 0.001800 NO RMS Displacement 0.104890 0.001200 NO Predicted change in Energy=-5.270625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352577 1.029020 -0.270627 2 6 0 0.274306 0.929562 1.110516 3 6 0 1.303719 0.304906 1.826661 4 6 0 2.425704 -0.179212 1.148583 5 6 0 2.501723 -0.051931 -0.237153 6 6 0 1.469182 0.533485 -0.958901 7 1 0 1.551774 0.650998 -2.032834 8 1 0 3.384634 -0.415409 -0.749450 9 1 0 3.241650 -0.640620 1.684582 10 8 0 1.119227 0.216873 3.173151 11 6 0 2.181772 -0.307645 3.976122 12 1 0 1.846788 -0.210592 5.005530 13 1 0 2.362158 -1.362247 3.752213 14 1 0 3.099832 0.265199 3.831808 15 1 0 -0.566304 1.339271 1.656161 16 6 0 -0.460354 -1.931759 -0.704863 17 8 0 0.172272 -2.336673 0.120446 18 6 0 -1.356743 -1.542011 -1.741826 19 6 0 -2.113820 -2.775116 -2.307048 20 1 0 -1.417496 -3.499204 -2.726065 21 1 0 -2.721488 -3.242309 -1.534951 22 1 0 -2.762650 -2.398326 -3.095960 23 1 0 -2.033558 -0.799401 -1.299889 24 1 0 -0.755181 -1.032281 -2.501156 25 1 0 -0.428552 1.559127 -0.805621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386930 0.000000 3 C 2.414048 1.400982 0.000000 4 C 2.787801 2.420608 1.397502 0.000000 5 C 2.405911 2.782253 2.412857 1.393644 0.000000 6 C 1.402172 2.422209 2.799819 2.421644 1.389163 7 H 2.164798 3.404435 3.882914 3.402119 2.149647 8 H 3.392495 3.865561 3.389013 2.139594 1.083557 9 H 3.867465 3.405900 2.160968 1.079797 2.141755 10 O 3.620351 2.340145 1.361918 2.441852 3.689678 11 C 4.813263 3.657978 2.401328 2.840946 4.233136 12 H 5.622023 4.352446 3.265864 3.900279 5.285815 13 H 5.093114 4.073092 2.758159 2.860507 4.201363 14 H 4.996079 3.978744 2.692250 2.802079 4.124893 15 H 2.157106 1.082688 2.143820 3.393455 3.864307 16 C 3.100908 3.467346 3.810937 3.851754 3.539267 17 O 3.393131 3.414519 3.342047 3.284761 3.282418 18 C 3.420001 4.111551 4.819052 4.951625 4.401380 19 C 4.970068 5.577413 6.184954 6.267964 5.744862 20 H 5.446756 6.098813 6.527142 6.387912 5.782617 21 H 5.412268 5.777351 6.331308 6.563345 6.256575 22 H 5.425297 6.163796 6.933615 7.061134 6.433659 23 H 3.177443 3.758405 4.704491 5.124906 4.717722 24 H 3.232855 4.237081 4.975655 4.915928 4.085857 25 H 1.085077 2.135870 3.391569 3.871370 3.391928 6 7 8 9 10 6 C 0.000000 7 H 1.083496 0.000000 8 H 2.147842 2.478644 0.000000 9 H 3.392369 4.282890 2.448607 0.000000 10 O 4.158914 5.241931 4.573691 2.730533 0.000000 11 C 5.056653 6.117471 4.877450 2.546638 1.431393 12 H 6.022515 7.097038 5.960429 3.627569 2.017347 13 H 5.156142 6.178725 4.712423 2.359946 2.091366 14 H 5.067730 6.077775 4.640287 2.334780 2.087812 15 H 3.410432 4.309137 4.947300 4.292002 2.530227 16 C 3.140871 3.533101 4.133430 4.591440 4.706452 17 O 3.329380 3.932661 3.842817 3.839817 4.091005 18 C 3.592563 3.654237 4.973400 5.804998 5.777638 19 C 5.059866 5.024941 6.182825 7.012149 7.031157 20 H 5.264823 5.149885 6.039640 7.023742 7.419228 21 H 5.670112 5.802284 6.774445 7.259007 6.991656 22 H 5.574131 5.389144 6.872203 7.873673 7.823681 23 H 3.763250 3.936429 5.459601 6.063011 5.566054 24 H 3.126974 2.893924 4.537298 5.800729 6.105043 25 H 2.162598 2.500488 4.294454 4.950795 4.475253 11 12 13 14 15 11 C 0.000000 12 H 1.086884 0.000000 13 H 1.093097 1.778405 0.000000 14 H 1.091700 1.781606 1.788597 0.000000 15 H 3.955562 4.409463 4.501946 4.396319 0.000000 16 C 5.615176 6.394835 5.306264 6.171137 4.035504 17 O 4.798049 5.584646 4.351417 5.395789 4.051725 18 C 6.836643 7.586970 6.636792 7.361553 4.524699 19 C 8.001172 8.702701 7.664543 8.608788 5.918615 20 H 8.249854 9.013772 7.798746 8.808102 6.583257 21 H 7.938900 8.534539 7.571802 8.659819 5.984888 22 H 8.878772 9.574301 8.615949 9.458172 6.432435 23 H 6.771051 7.427119 6.720331 7.336169 3.932554 24 H 7.148841 7.987225 6.995091 7.526686 4.789908 25 H 5.758792 6.486798 6.090676 5.969044 2.475415 16 17 18 19 20 16 C 0.000000 17 O 1.115933 0.000000 18 C 1.425029 2.537210 0.000000 19 C 2.451978 3.363210 1.553444 0.000000 20 H 2.730982 3.461426 2.191580 1.088461 0.000000 21 H 2.742137 3.454615 2.190055 1.087964 1.784697 22 H 3.351953 4.354634 2.131555 1.088730 1.777131 23 H 2.027625 3.040764 1.097660 2.219068 3.114876 24 H 2.030432 3.071548 1.094662 2.218344 2.564168 25 H 3.492484 4.049178 3.369730 4.886724 5.500257 21 22 23 24 25 21 H 0.000000 22 H 1.775036 0.000000 23 H 2.548785 2.512769 0.000000 24 H 3.111936 2.499960 1.769612 0.000000 25 H 5.370593 5.133722 2.895341 3.113988 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.094185 1.418415 1.048085 2 6 0 0.875220 0.474441 1.352620 3 6 0 1.747976 0.020629 0.355072 4 6 0 1.664067 0.552560 -0.934509 5 6 0 0.700075 1.517449 -1.220780 6 6 0 -0.192888 1.946637 -0.247031 7 1 0 -0.920314 2.716758 -0.474468 8 1 0 0.656558 1.934951 -2.219727 9 1 0 2.344092 0.235235 -1.710931 10 8 0 2.637821 -0.936743 0.737742 11 6 0 3.630764 -1.362040 -0.201444 12 1 0 4.265967 -2.059113 0.338854 13 1 0 3.175038 -1.873415 -1.053307 14 1 0 4.225800 -0.516048 -0.550783 15 1 0 0.983710 0.085003 2.357002 16 6 0 -1.939380 -0.662787 -0.322858 17 8 0 -1.118419 -1.191657 -0.862884 18 6 0 -3.069021 -0.120095 0.355452 19 6 0 -4.355369 -0.918816 0.008261 20 1 0 -4.560068 -0.879157 -1.060043 21 1 0 -4.267908 -1.952745 0.335377 22 1 0 -5.167697 -0.437886 0.550628 23 1 0 -2.829654 -0.153335 1.426180 24 1 0 -3.134634 0.932642 0.062667 25 1 0 -0.729652 1.795946 1.842469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5882261 0.4995807 0.4568030 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.5481482177 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.93D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998358 0.056751 -0.005727 0.005337 Ang= 6.57 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= 11749323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1973. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1962 1213. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1973. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1579 714. Error on total polarization charges = 0.01783 SCF Done: E(RB3LYP) = -539.265519476 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0043 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 0.001913946 0.003047443 -0.000026466 2 6 0.000164739 -0.001729269 0.000493996 3 6 -0.002096499 0.000188655 0.004016492 4 6 0.000058049 0.000090270 -0.000886324 5 6 0.000297465 -0.000755452 0.000219925 6 6 -0.000842818 0.001246119 -0.000003784 7 1 -0.000250075 0.000256837 0.000225187 8 1 -0.000249196 -0.000087813 -0.000115568 9 1 0.000277180 -0.000500958 0.000313097 10 8 0.001655043 0.000899710 -0.003586596 11 6 -0.000872081 -0.000423989 -0.000313197 12 1 0.000082520 0.000203755 -0.000050956 13 1 0.000009194 0.000334235 -0.000358968 14 1 0.000145867 0.000158009 0.000275431 15 1 -0.000296183 -0.000423638 -0.000015945 16 6 0.000338845 0.006234011 0.002436732 17 8 0.001948056 -0.004628571 0.002265150 18 6 -0.003153207 -0.001592973 -0.004191070 19 6 -0.000009624 0.000879934 -0.000019489 20 1 -0.000413517 0.000086535 -0.000097187 21 1 0.000164508 -0.000222788 -0.000517990 22 1 0.000043575 -0.000710563 -0.000010071 23 1 0.000914973 -0.000602844 0.000345193 24 1 0.000019433 -0.000561322 -0.000174408 25 1 0.000149809 -0.001385332 -0.000223185 ------------------------------------------------------------------- Cartesian Forces: Max 0.006234011 RMS 0.001506188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004448078 RMS 0.000895307 Search for a local minimum. Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -1.80D-04 DEPred=-5.27D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 6.13D-01 DXMaxT set to 1.53D+00 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00280 0.00433 0.00583 0.00656 0.00917 Eigenvalues --- 0.01374 0.01670 0.01747 0.01951 0.02018 Eigenvalues --- 0.02182 0.02343 0.02486 0.02771 0.03101 Eigenvalues --- 0.04245 0.05108 0.05436 0.05651 0.06146 Eigenvalues --- 0.08560 0.09516 0.09686 0.09984 0.10399 Eigenvalues --- 0.12650 0.14195 0.15556 0.15919 0.15994 Eigenvalues --- 0.16011 0.16052 0.16077 0.16128 0.16179 Eigenvalues --- 0.16350 0.16897 0.19447 0.19971 0.21696 Eigenvalues --- 0.22494 0.23868 0.26656 0.28021 0.30247 Eigenvalues --- 0.31810 0.33356 0.33845 0.34150 0.34273 Eigenvalues --- 0.34798 0.34830 0.34845 0.34887 0.34974 Eigenvalues --- 0.35055 0.35089 0.35544 0.35806 0.35869 Eigenvalues --- 0.36746 0.39569 0.40389 0.40946 0.44597 Eigenvalues --- 0.49552 0.55756 0.92709 1.24069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 RFO step: Lambda=-4.53412302D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.73665 -0.07619 0.14595 0.19358 Iteration 1 RMS(Cart)= 0.03422586 RMS(Int)= 0.00397500 Iteration 2 RMS(Cart)= 0.00301207 RMS(Int)= 0.00050866 Iteration 3 RMS(Cart)= 0.00002339 RMS(Int)= 0.00050785 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00050785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00020 0.00195 0.00108 0.00299 2.62391 R2 2.64972 -0.00122 0.00047 0.00059 0.00102 2.65074 R3 5.85987 0.00096 -0.21639 -0.00048 -0.21687 5.64300 R4 2.05050 -0.00069 -0.00158 -0.00118 -0.00276 2.04774 R5 2.64747 -0.00086 -0.00078 -0.00118 -0.00195 2.64552 R6 2.04598 0.00004 0.00047 -0.00031 0.00016 2.04614 R7 2.64090 0.00081 0.00306 0.00143 0.00454 2.64543 R8 2.57365 -0.00423 -0.00676 -0.00103 -0.00780 2.56586 R9 2.63360 -0.00023 -0.00042 -0.00116 -0.00154 2.63206 R10 2.04052 0.00059 0.00155 -0.00055 0.00100 2.04152 R11 2.62514 0.00016 -0.00038 -0.00022 -0.00061 2.62453 R12 2.04763 -0.00010 -0.00039 -0.00005 -0.00044 2.04718 R13 2.04751 -0.00021 0.00001 -0.00076 -0.00075 2.04676 R14 2.70494 -0.00078 0.00200 -0.00128 0.00072 2.70566 R15 2.05391 -0.00006 -0.00064 0.00015 -0.00049 2.05343 R16 2.06565 -0.00023 -0.00112 0.00003 -0.00109 2.06457 R17 2.06301 0.00017 -0.00019 0.00031 0.00012 2.06313 R18 2.10881 0.00445 0.00394 0.00318 0.00712 2.11593 R19 2.69292 0.00430 0.01382 0.00694 0.02075 2.71367 R20 2.93558 0.00027 -0.00247 -0.00285 -0.00532 2.93026 R21 2.07428 -0.00081 -0.00060 -0.00159 -0.00219 2.07209 R22 2.06861 -0.00013 -0.00300 0.00157 -0.00143 2.06718 R23 2.05689 -0.00033 -0.00030 -0.00035 -0.00066 2.05624 R24 2.05595 -0.00035 0.00012 -0.00105 -0.00093 2.05502 R25 2.05740 -0.00024 0.00038 -0.00057 -0.00019 2.05721 A1 2.10414 0.00024 0.00043 0.00096 0.00159 2.10573 A2 1.62701 -0.00092 0.00085 -0.00532 -0.00448 1.62253 A3 2.07761 0.00042 0.00179 0.00093 0.00315 2.08076 A4 1.37209 0.00034 0.01711 -0.00246 0.01465 1.38674 A5 2.09891 -0.00061 -0.00171 -0.00216 -0.00408 2.09483 A6 1.78104 -0.00010 -0.03097 0.01138 -0.01953 1.76151 A7 2.09387 -0.00014 0.00153 -0.00220 -0.00070 2.09318 A8 2.11595 0.00006 -0.00099 0.00046 -0.00052 2.11543 A9 2.07327 0.00007 -0.00052 0.00171 0.00121 2.07448 A10 2.09019 0.00001 -0.00338 0.00105 -0.00227 2.08792 A11 2.02046 0.00021 0.00431 -0.00110 0.00320 2.02366 A12 2.17254 -0.00022 -0.00097 0.00006 -0.00093 2.17161 A13 2.08818 -0.00004 0.00239 0.00115 0.00362 2.09180 A14 2.11046 -0.00003 0.00128 -0.00168 -0.00044 2.11002 A15 2.08447 0.00007 -0.00365 0.00051 -0.00318 2.08129 A16 2.11128 -0.00036 -0.00006 -0.00185 -0.00188 2.10940 A17 2.07592 0.00035 -0.00078 0.00162 0.00083 2.07675 A18 2.09598 0.00001 0.00084 0.00023 0.00106 2.09703 A19 2.07808 0.00031 -0.00090 0.00091 -0.00002 2.07806 A20 2.10471 -0.00048 -0.00027 -0.00180 -0.00202 2.10269 A21 2.09904 0.00019 0.00146 0.00090 0.00242 2.10146 A22 2.06888 -0.00015 0.00195 0.00061 0.00256 2.07144 A23 1.84398 0.00002 -0.00224 0.00115 -0.00108 1.84290 A24 1.94027 -0.00036 -0.00253 -0.00026 -0.00278 1.93749 A25 1.93672 0.00024 -0.00123 0.00106 -0.00017 1.93655 A26 1.90818 0.00036 0.00329 -0.00001 0.00328 1.91146 A27 1.91509 -0.00026 0.00036 -0.00105 -0.00068 1.91441 A28 1.91813 -0.00001 0.00224 -0.00084 0.00140 1.91953 A29 1.66520 0.00099 0.05036 0.00273 0.05191 1.71711 A30 1.57646 0.00228 0.01256 0.01515 0.02658 1.60304 A31 3.03207 -0.00357 -0.06364 -0.01882 -0.08133 2.95074 A32 1.93288 0.00129 -0.00204 0.00295 0.00097 1.93386 A33 1.85451 -0.00105 -0.00809 0.00085 -0.00719 1.84732 A34 1.86131 -0.00019 0.00836 -0.00512 0.00323 1.86454 A35 1.96386 0.00019 -0.00117 0.00339 0.00232 1.96618 A36 1.96607 -0.00069 0.00046 -0.00123 -0.00075 1.96532 A37 1.87874 0.00038 0.00242 -0.00125 0.00110 1.87984 A38 1.93516 0.00019 0.00084 0.00041 0.00126 1.93642 A39 1.93356 0.00044 0.00385 -0.00177 0.00209 1.93565 A40 1.85394 0.00077 0.00154 0.00437 0.00591 1.85985 A41 1.92287 -0.00037 -0.00167 -0.00216 -0.00382 1.91905 A42 1.90978 -0.00055 -0.00277 -0.00098 -0.00376 1.90602 A43 1.90709 -0.00047 -0.00187 0.00036 -0.00150 1.90559 D1 -0.02331 0.00039 0.00421 0.00023 0.00441 -0.01891 D2 3.10373 0.00031 0.00673 -0.00247 0.00423 3.10797 D3 1.34982 0.00023 0.02459 -0.00583 0.01871 1.36853 D4 -1.80632 0.00014 0.02712 -0.00854 0.01853 -1.78779 D5 -3.08884 -0.00035 -0.01050 0.00447 -0.00601 -3.09485 D6 0.03821 -0.00043 -0.00798 0.00176 -0.00619 0.03202 D7 -0.00699 -0.00003 0.00775 0.00028 0.00801 0.00102 D8 -3.09281 -0.00043 -0.00056 -0.00002 -0.00059 -3.09340 D9 -1.52543 0.00092 -0.00339 0.00828 0.00484 -1.52059 D10 1.67193 0.00052 -0.01171 0.00798 -0.00375 1.66818 D11 3.05761 0.00076 0.02270 -0.00387 0.01883 3.07644 D12 -0.02821 0.00037 0.01438 -0.00417 0.01023 -0.01798 D13 -0.73733 0.00089 -0.00954 0.00955 0.00203 -0.73529 D14 2.35968 -0.00053 -0.02229 0.00344 -0.02098 2.33870 D15 1.36645 0.00130 -0.00978 0.01172 0.00376 1.37022 D16 -1.81972 -0.00012 -0.02253 0.00561 -0.01925 -1.83897 D17 -2.84229 0.00073 -0.00674 0.00789 0.00354 -2.83875 D18 0.25473 -0.00069 -0.01949 0.00178 -0.01947 0.23525 D19 0.03431 -0.00051 -0.01403 -0.00172 -0.01576 0.01855 D20 -3.10650 -0.00049 -0.00957 -0.00590 -0.01549 -3.12200 D21 -3.09309 -0.00043 -0.01649 0.00093 -0.01557 -3.10867 D22 0.04928 -0.00041 -0.01204 -0.00325 -0.01531 0.03397 D23 -0.01503 0.00025 0.01188 0.00264 0.01455 -0.00048 D24 3.11351 0.00035 0.01329 0.00101 0.01434 3.12784 D25 3.12571 0.00023 0.00708 0.00721 0.01426 3.13997 D26 -0.02894 0.00032 0.00848 0.00558 0.01405 -0.01489 D27 -3.05091 -0.00013 0.00051 -0.01129 -0.01077 -3.06168 D28 0.09151 -0.00011 0.00522 -0.01570 -0.01049 0.08102 D29 -0.01559 0.00012 0.00011 -0.00218 -0.00204 -0.01763 D30 3.12283 0.00017 0.00173 -0.00141 0.00033 3.12316 D31 3.13887 0.00003 -0.00130 -0.00056 -0.00185 3.13702 D32 -0.00589 0.00007 0.00031 0.00021 0.00052 -0.00537 D33 0.02657 -0.00023 -0.00994 0.00069 -0.00924 0.01733 D34 3.11258 0.00014 -0.00167 0.00090 -0.00079 3.11178 D35 -3.11181 -0.00028 -0.01157 -0.00008 -0.01164 -3.12345 D36 -0.02581 0.00009 -0.00331 0.00012 -0.00319 -0.02900 D37 3.06551 0.00008 0.00847 0.00138 0.00985 3.07536 D38 -1.14947 0.00035 0.00975 0.00191 0.01166 -1.13781 D39 0.99093 0.00025 0.00999 0.00139 0.01138 1.00231 D40 -3.10828 -0.00021 -0.02588 -0.00042 -0.02668 -3.13495 D41 -0.97051 0.00011 -0.03336 0.00599 -0.02784 -0.99835 D42 1.03009 -0.00002 -0.03069 0.00261 -0.02844 1.00166 D43 -0.38463 0.00005 0.01603 0.01485 0.03130 -0.35333 D44 1.75313 0.00038 0.00855 0.02126 0.03014 1.78327 D45 -2.52945 0.00024 0.01122 0.01789 0.02954 -2.49990 D46 -1.05567 -0.00022 -0.01210 -0.00552 -0.01762 -1.07329 D47 1.08500 -0.00025 -0.01093 -0.00921 -0.02016 1.06484 D48 -3.12897 -0.00012 -0.01015 -0.00716 -0.01731 3.13690 D49 -3.12837 0.00010 0.00014 -0.01084 -0.01069 -3.13906 D50 -0.98770 0.00007 0.00130 -0.01454 -0.01323 -1.00093 D51 1.08151 0.00020 0.00209 -0.01248 -0.01039 1.07113 D52 1.02714 -0.00002 -0.00251 -0.01082 -0.01332 1.01382 D53 -3.11537 -0.00006 -0.00134 -0.01452 -0.01587 -3.13124 D54 -1.04616 0.00007 -0.00055 -0.01247 -0.01302 -1.05918 Item Value Threshold Converged? Maximum Force 0.004448 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.144329 0.001800 NO RMS Displacement 0.035934 0.001200 NO Predicted change in Energy=-2.209471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349600 0.995122 -0.286688 2 6 0 0.261700 0.896548 1.095528 3 6 0 1.294541 0.289214 1.819577 4 6 0 2.421080 -0.195260 1.144357 5 6 0 2.506311 -0.070570 -0.240257 6 6 0 1.476378 0.511419 -0.967862 7 1 0 1.562176 0.629649 -2.041065 8 1 0 3.392023 -0.434776 -0.746673 9 1 0 3.235660 -0.656084 1.683987 10 8 0 1.114276 0.215190 3.163313 11 6 0 2.175928 -0.304046 3.971559 12 1 0 1.836641 -0.203771 4.998975 13 1 0 2.358482 -1.357888 3.748639 14 1 0 3.092567 0.271638 3.829073 15 1 0 -0.589666 1.294490 1.633313 16 6 0 -0.440762 -1.855383 -0.695365 17 8 0 0.166977 -2.312715 0.126361 18 6 0 -1.368627 -1.498070 -1.731476 19 6 0 -2.085046 -2.756089 -2.286971 20 1 0 -1.370367 -3.447594 -2.728611 21 1 0 -2.651598 -3.256838 -1.505394 22 1 0 -2.770028 -2.407960 -3.058151 23 1 0 -2.063871 -0.782299 -1.276919 24 1 0 -0.797774 -0.966309 -2.498278 25 1 0 -0.435432 1.506086 -0.831544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388512 0.000000 3 C 2.414037 1.399950 0.000000 4 C 2.784947 2.420196 1.399903 0.000000 5 C 2.406088 2.785304 2.416764 1.392827 0.000000 6 C 1.402710 2.425148 2.802187 2.419364 1.388842 7 H 2.163735 3.405979 3.884853 3.400750 2.150490 8 H 3.393012 3.868468 3.392526 2.139180 1.083323 9 H 3.865151 3.406081 2.163312 1.080325 2.139508 10 O 3.618775 2.338133 1.357793 2.439752 3.688320 11 C 4.812066 3.657492 2.399964 2.839895 4.231200 12 H 5.620220 4.350637 3.262741 3.898683 5.283536 13 H 5.084892 4.064231 2.750672 2.852702 4.194082 14 H 4.998679 3.984543 2.696531 2.806526 4.125560 15 H 2.158297 1.082772 2.143714 3.394558 3.867651 16 C 2.986147 3.357659 3.733029 3.785595 3.475331 17 O 3.338525 3.353748 3.302789 3.255903 3.260997 18 C 3.354955 4.047729 4.785062 4.932505 4.390516 19 C 4.899002 5.503660 6.128557 6.215869 5.699264 20 H 5.353410 6.013256 6.461538 6.320809 5.711814 21 H 5.345241 5.701115 6.261144 6.490493 6.193294 22 H 5.384613 6.112626 6.898384 7.035959 6.422123 23 H 3.156680 3.722273 4.692053 5.130495 4.740020 24 H 3.170932 4.184275 4.959636 4.921821 4.100973 25 H 1.083618 2.138022 3.391464 3.867612 3.389590 6 7 8 9 10 6 C 0.000000 7 H 1.083100 0.000000 8 H 2.148000 2.481288 0.000000 9 H 3.389756 4.281317 2.445718 0.000000 10 O 4.157580 5.240032 4.571496 2.729065 0.000000 11 C 5.054921 6.115564 4.874186 2.545574 1.431772 12 H 6.020335 7.094511 5.956933 3.626429 2.016680 13 H 5.149543 6.172931 4.704059 2.350480 2.089314 14 H 5.067558 6.076906 4.639628 2.341481 2.088075 15 H 3.412894 4.309697 4.950610 4.294232 2.531641 16 C 3.058012 3.463821 4.087909 4.540454 4.647022 17 O 3.299634 3.911754 3.832722 3.819351 4.063343 18 C 3.565839 3.634920 4.976365 5.794289 5.749698 19 C 5.010030 4.982562 6.144859 6.963365 6.983535 20 H 5.184398 5.069165 5.973734 6.962689 7.369139 21 H 5.615059 5.757397 6.713050 7.183027 6.930628 22 H 5.560939 5.387906 6.870753 7.850174 7.789438 23 H 3.781876 3.965569 5.492605 6.071897 5.550790 24 H 3.114100 2.885392 4.572203 5.818606 6.091427 25 H 2.159389 2.494298 4.292267 4.947706 4.475141 11 12 13 14 15 11 C 0.000000 12 H 1.086626 0.000000 13 H 1.092521 1.779788 0.000000 14 H 1.091761 1.781021 1.789052 0.000000 15 H 3.958689 4.411285 4.494585 4.407543 0.000000 16 C 5.570807 6.351370 5.275646 6.122024 3.920027 17 O 4.780813 5.565769 4.339963 5.380337 3.981876 18 C 6.820129 7.566236 6.628925 7.345326 4.441506 19 C 7.958493 8.659040 7.624204 8.566260 5.831979 20 H 8.206727 8.973454 7.760538 8.760918 6.490241 21 H 7.875341 8.471855 7.504117 8.596634 5.900646 22 H 8.849054 9.539242 8.587005 9.433140 6.361757 23 H 6.763959 7.411851 6.718984 7.332857 3.867270 24 H 7.151243 7.983133 7.009939 7.530115 4.714293 25 H 5.758956 6.486978 6.081643 5.974277 2.478726 16 17 18 19 20 16 C 0.000000 17 O 1.119703 0.000000 18 C 1.436012 2.544265 0.000000 19 C 2.459298 3.330520 1.550627 0.000000 20 H 2.744702 3.435440 2.189731 1.088113 0.000000 21 H 2.740076 3.390923 2.188696 1.087471 1.781629 22 H 3.363566 4.333150 2.133517 1.088629 1.774397 23 H 2.030812 3.047631 1.096501 2.217319 3.113222 24 H 2.041667 3.103592 1.093905 2.214731 2.556891 25 H 3.364231 3.982929 3.271954 4.796419 5.386270 21 22 23 24 25 21 H 0.000000 22 H 1.773605 0.000000 23 H 2.553618 2.512811 0.000000 24 H 3.109503 2.506313 1.768780 0.000000 25 H 5.296311 5.072265 2.843744 3.003669 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.134420 1.369547 1.065181 2 6 0 0.836266 0.419512 1.353571 3 6 0 1.730655 0.010075 0.357434 4 6 0 1.653141 0.579766 -0.918956 5 6 0 0.688478 1.547535 -1.188798 6 6 0 -0.216067 1.943501 -0.212123 7 1 0 -0.945413 2.716379 -0.421455 8 1 0 0.652115 1.991578 -2.176265 9 1 0 2.341055 0.288205 -1.699256 10 8 0 2.630785 -0.939271 0.720899 11 6 0 3.636271 -1.329364 -0.220800 12 1 0 4.271347 -2.036319 0.306124 13 1 0 3.190151 -1.817329 -1.090552 14 1 0 4.228427 -0.468969 -0.538631 15 1 0 0.927117 -0.006681 2.344783 16 6 0 -1.887756 -0.615086 -0.314718 17 8 0 -1.095525 -1.165080 -0.883586 18 6 0 -3.052129 -0.136393 0.376091 19 6 0 -4.310669 -0.938610 -0.044585 20 1 0 -4.506661 -0.825009 -1.108856 21 1 0 -4.199751 -1.991936 0.201979 22 1 0 -5.145027 -0.525171 0.519355 23 1 0 -2.827145 -0.233483 1.444862 24 1 0 -3.138426 0.930370 0.149821 25 1 0 -0.792489 1.710273 1.855800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6087646 0.5060663 0.4633272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.0609640947 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.93D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999907 -0.013158 0.001667 -0.003088 Ang= -1.56 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= 11690028. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1450 233. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1637 202. Error on total polarization charges = 0.01764 SCF Done: E(RB3LYP) = -539.265811265 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0043 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 0.001681679 0.001669085 0.000938007 2 6 -0.000170659 -0.000787450 -0.000251490 3 6 -0.000586136 -0.000059561 0.001868114 4 6 0.000306776 0.000062173 -0.000353309 5 6 0.000289362 -0.000564775 0.000589065 6 6 -0.001403213 0.000295471 -0.000255380 7 1 -0.000067568 0.000222617 -0.000008738 8 1 -0.000144697 0.000016436 -0.000129509 9 1 -0.000026701 -0.000151015 0.000360006 10 8 0.000871930 0.000651850 -0.002073371 11 6 -0.000835073 -0.000163714 -0.000446405 12 1 0.000066569 0.000007421 0.000041287 13 1 0.000169787 0.000062215 -0.000051666 14 1 0.000095393 0.000074497 0.000142537 15 1 -0.000160883 -0.000272045 -0.000067684 16 6 -0.000306831 0.000904074 0.004133441 17 8 -0.000497509 -0.000526804 -0.002305056 18 6 0.000880573 -0.000104948 -0.002680907 19 6 0.000140980 -0.000057469 0.000771779 20 1 -0.000062779 -0.000115724 -0.000137021 21 1 -0.000338953 -0.000250890 -0.000098425 22 1 0.000054792 0.000088444 0.000006082 23 1 0.000460894 -0.000400077 0.000229978 24 1 -0.000309521 -0.000283363 -0.000062355 25 1 -0.000108212 -0.000316445 -0.000158981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133441 RMS 0.000851474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002492293 RMS 0.000393891 Search for a local minimum. Step number 26 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -2.92D-04 DEPred=-2.21D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 2.5683D+00 7.9834D-01 Trust test= 1.32D+00 RLast= 2.66D-01 DXMaxT set to 1.53D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.00412 0.00590 0.00660 0.00791 Eigenvalues --- 0.01380 0.01680 0.01748 0.01829 0.02002 Eigenvalues --- 0.02202 0.02412 0.02556 0.02848 0.03040 Eigenvalues --- 0.04528 0.04714 0.05115 0.05688 0.06100 Eigenvalues --- 0.07606 0.09548 0.09697 0.09893 0.10349 Eigenvalues --- 0.12687 0.14291 0.15547 0.15951 0.15997 Eigenvalues --- 0.16011 0.16041 0.16123 0.16172 0.16296 Eigenvalues --- 0.16370 0.16910 0.18221 0.19685 0.21439 Eigenvalues --- 0.22411 0.23894 0.26690 0.27829 0.30501 Eigenvalues --- 0.31777 0.33111 0.33655 0.34081 0.34257 Eigenvalues --- 0.34650 0.34799 0.34844 0.34854 0.34982 Eigenvalues --- 0.35066 0.35110 0.35526 0.35805 0.35862 Eigenvalues --- 0.36744 0.38174 0.39793 0.40979 0.44586 Eigenvalues --- 0.49138 0.55792 0.88457 1.29323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 RFO step: Lambda=-2.61351621D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46542 0.14963 -1.44724 0.52114 0.31105 Iteration 1 RMS(Cart)= 0.02883993 RMS(Int)= 0.00075613 Iteration 2 RMS(Cart)= 0.00055371 RMS(Int)= 0.00067051 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00067051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 -0.00062 0.00115 -0.00239 -0.00124 2.62267 R2 2.65074 -0.00096 -0.00103 -0.00089 -0.00192 2.64882 R3 5.64300 0.00071 0.03056 0.01379 0.04435 5.68735 R4 2.04774 0.00001 -0.00262 0.00103 -0.00159 2.04615 R5 2.64552 -0.00035 0.00102 -0.00069 0.00032 2.64585 R6 2.04614 -0.00001 0.00055 -0.00026 0.00028 2.04643 R7 2.64543 0.00007 0.00054 0.00111 0.00164 2.64707 R8 2.56586 -0.00249 -0.00101 -0.00246 -0.00347 2.56239 R9 2.63206 -0.00021 -0.00023 -0.00006 -0.00030 2.63176 R10 2.04152 0.00022 0.00180 -0.00034 0.00147 2.04299 R11 2.62453 0.00055 -0.00029 0.00133 0.00105 2.62558 R12 2.04718 -0.00006 0.00006 -0.00039 -0.00032 2.04686 R13 2.04676 0.00003 0.00034 -0.00018 0.00016 2.04692 R14 2.70566 -0.00050 0.00283 -0.00317 -0.00034 2.70532 R15 2.05343 0.00001 -0.00089 0.00038 -0.00051 2.05291 R16 2.06457 -0.00001 -0.00052 -0.00015 -0.00067 2.06389 R17 2.06313 0.00011 -0.00079 0.00093 0.00014 2.06327 R18 2.11593 -0.00175 0.00138 -0.00100 0.00038 2.11631 R19 2.71367 0.00062 0.00456 0.00123 0.00579 2.71946 R20 2.93026 0.00017 -0.00131 0.00144 0.00013 2.93039 R21 2.07209 -0.00045 -0.00169 -0.00092 -0.00261 2.06947 R22 2.06718 -0.00026 0.00109 -0.00131 -0.00023 2.06696 R23 2.05624 0.00007 -0.00007 0.00004 -0.00003 2.05620 R24 2.05502 0.00023 -0.00044 0.00001 -0.00043 2.05460 R25 2.05721 -0.00001 -0.00034 -0.00039 -0.00073 2.05648 A1 2.10573 0.00025 -0.00232 0.00345 0.00109 2.10682 A2 1.62253 -0.00039 -0.00643 -0.00678 -0.01317 1.60936 A3 2.08076 0.00012 0.00078 0.00275 0.00394 2.08470 A4 1.38674 -0.00010 -0.01071 0.00005 -0.01066 1.37607 A5 2.09483 -0.00034 0.00207 -0.00590 -0.00390 2.09092 A6 1.76151 0.00010 0.00068 0.00217 0.00286 1.76437 A7 2.09318 -0.00014 0.00356 -0.00345 0.00013 2.09331 A8 2.11543 0.00004 -0.00075 0.00076 -0.00002 2.11542 A9 2.07448 0.00010 -0.00287 0.00268 -0.00021 2.07428 A10 2.08792 0.00031 -0.00340 0.00249 -0.00087 2.08705 A11 2.02366 -0.00015 0.00662 -0.00425 0.00237 2.02603 A12 2.17161 -0.00016 -0.00328 0.00176 -0.00151 2.17010 A13 2.09180 -0.00032 0.00076 -0.00040 0.00039 2.09219 A14 2.11002 -0.00013 0.00526 -0.00436 0.00088 2.11090 A15 2.08129 0.00045 -0.00604 0.00479 -0.00126 2.08003 A16 2.10940 -0.00019 0.00098 -0.00159 -0.00058 2.10882 A17 2.07675 0.00029 -0.00335 0.00379 0.00043 2.07718 A18 2.09703 -0.00010 0.00237 -0.00220 0.00014 2.09718 A19 2.07806 0.00010 0.00036 -0.00037 0.00006 2.07812 A20 2.10269 -0.00023 0.00099 -0.00213 -0.00112 2.10157 A21 2.10146 0.00013 -0.00141 0.00234 0.00094 2.10240 A22 2.07144 -0.00019 -0.00189 0.00217 0.00029 2.07173 A23 1.84290 0.00011 -0.00328 0.00229 -0.00099 1.84191 A24 1.93749 0.00012 -0.00422 0.00316 -0.00105 1.93644 A25 1.93655 0.00006 -0.00163 0.00027 -0.00135 1.93520 A26 1.91146 0.00002 0.00512 -0.00188 0.00325 1.91470 A27 1.91441 -0.00016 0.00144 -0.00166 -0.00021 1.91420 A28 1.91953 -0.00014 0.00247 -0.00210 0.00038 1.91991 A29 1.71711 0.00011 -0.00179 -0.00029 -0.00361 1.71350 A30 1.60304 0.00083 0.00874 0.00363 0.01092 1.61396 A31 2.95074 -0.00100 -0.00480 -0.00423 -0.00752 2.94322 A32 1.93386 -0.00020 -0.00423 0.00180 -0.00245 1.93141 A33 1.84732 -0.00028 0.01069 -0.01750 -0.00675 1.84056 A34 1.86454 0.00036 -0.00926 0.01238 0.00307 1.86761 A35 1.96618 0.00002 0.00013 0.00039 0.00055 1.96672 A36 1.96532 0.00002 -0.00278 0.00470 0.00183 1.96715 A37 1.87984 0.00008 0.00597 -0.00253 0.00347 1.88331 A38 1.93642 0.00019 -0.00031 0.00106 0.00075 1.93717 A39 1.93565 0.00050 -0.00307 0.00618 0.00312 1.93876 A40 1.85985 -0.00030 0.00358 -0.00265 0.00093 1.86078 A41 1.91905 -0.00021 0.00007 -0.00154 -0.00147 1.91758 A42 1.90602 -0.00004 -0.00029 -0.00193 -0.00223 1.90379 A43 1.90559 -0.00015 0.00013 -0.00130 -0.00116 1.90443 D1 -0.01891 0.00037 0.01217 0.00952 0.02164 0.00273 D2 3.10797 0.00032 0.00655 0.00892 0.01544 3.12340 D3 1.36853 0.00001 -0.00402 0.00536 0.00129 1.36982 D4 -1.78779 -0.00004 -0.00964 0.00476 -0.00491 -1.79270 D5 -3.09485 -0.00008 -0.00682 0.00442 -0.00243 -3.09728 D6 0.03202 -0.00013 -0.01243 0.00382 -0.00863 0.02339 D7 0.00102 -0.00020 0.00060 -0.00779 -0.00721 -0.00619 D8 -3.09340 -0.00025 -0.00028 -0.00393 -0.00420 -3.09760 D9 -1.52059 0.00037 0.01421 0.00093 0.01511 -1.50548 D10 1.66818 0.00033 0.01333 0.00480 0.01812 1.68629 D11 3.07644 0.00026 0.01963 -0.00233 0.01723 3.09367 D12 -0.01798 0.00022 0.01875 0.00154 0.02024 0.00226 D13 -0.73529 0.00031 0.03848 -0.00083 0.04015 -0.69514 D14 2.33870 -0.00003 0.04520 -0.00396 0.03822 2.37693 D15 1.37022 0.00064 0.03778 0.00394 0.04450 1.41472 D16 -1.83897 0.00029 0.04451 0.00081 0.04258 -1.79639 D17 -2.83875 0.00027 0.03826 -0.00233 0.03893 -2.79981 D18 0.23525 -0.00007 0.04498 -0.00545 0.03701 0.27226 D19 0.01855 -0.00028 -0.01746 -0.00486 -0.02234 -0.00379 D20 -3.12200 -0.00024 -0.01215 -0.00739 -0.01957 -3.14156 D21 -3.10867 -0.00023 -0.01199 -0.00425 -0.01629 -3.12495 D22 0.03397 -0.00018 -0.00668 -0.00679 -0.01351 0.02046 D23 -0.00048 0.00003 0.01024 -0.00141 0.00885 0.00838 D24 3.12784 0.00014 0.00877 0.00126 0.01006 3.13791 D25 3.13997 -0.00002 0.00454 0.00134 0.00584 -3.13737 D26 -0.01489 0.00009 0.00307 0.00402 0.00705 -0.00784 D27 -3.06168 -0.00014 -0.00525 -0.00352 -0.00876 -3.07043 D28 0.08102 -0.00009 0.00037 -0.00619 -0.00584 0.07518 D29 -0.01763 0.00014 0.00248 0.00308 0.00559 -0.01204 D30 3.12316 0.00011 0.00302 -0.00116 0.00187 3.12503 D31 3.13702 0.00004 0.00386 0.00052 0.00439 3.14140 D32 -0.00537 0.00000 0.00440 -0.00372 0.00066 -0.00471 D33 0.01733 -0.00005 -0.00795 0.00148 -0.00647 0.01086 D34 3.11178 -0.00001 -0.00699 -0.00251 -0.00954 3.10224 D35 -3.12345 -0.00002 -0.00849 0.00577 -0.00271 -3.12616 D36 -0.02900 0.00002 -0.00754 0.00178 -0.00577 -0.03478 D37 3.07536 0.00008 0.00654 0.01402 0.02056 3.09592 D38 -1.13781 0.00023 0.00852 0.01479 0.02331 -1.11451 D39 1.00231 0.00018 0.00759 0.01451 0.02211 1.02442 D40 -3.13495 0.00037 0.00399 0.01633 0.01980 -3.11515 D41 -0.99835 0.00010 0.00856 0.00683 0.01485 -0.98350 D42 1.00166 0.00023 0.01622 0.00143 0.01705 1.01871 D43 -0.35333 0.00041 0.01562 0.00717 0.02338 -0.32995 D44 1.78327 0.00014 0.02020 -0.00233 0.01843 1.80171 D45 -2.49990 0.00027 0.02786 -0.00773 0.02062 -2.47928 D46 -1.07329 -0.00037 0.00922 -0.02787 -0.01866 -1.09195 D47 1.06484 -0.00016 0.00696 -0.02478 -0.01783 1.04701 D48 3.13690 -0.00024 0.00761 -0.02454 -0.01695 3.11995 D49 -3.13906 0.00011 -0.00166 -0.00718 -0.00883 3.13530 D50 -1.00093 0.00033 -0.00392 -0.00409 -0.00800 -1.00893 D51 1.07113 0.00024 -0.00328 -0.00385 -0.00712 1.06401 D52 1.01382 -0.00003 -0.00754 -0.00767 -0.01521 0.99861 D53 -3.13124 0.00018 -0.00981 -0.00458 -0.01438 3.13756 D54 -1.05918 0.00010 -0.00916 -0.00434 -0.01350 -1.07268 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.103528 0.001800 NO RMS Displacement 0.028835 0.001200 NO Predicted change in Energy=-1.176579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348687 1.028604 -0.271881 2 6 0 0.261016 0.913655 1.108425 3 6 0 1.293599 0.296953 1.825217 4 6 0 2.407641 -0.204273 1.139766 5 6 0 2.485036 -0.077204 -0.244933 6 6 0 1.461849 0.529937 -0.962493 7 1 0 1.544450 0.658259 -2.034872 8 1 0 3.359891 -0.455914 -0.759156 9 1 0 3.219073 -0.681464 1.671411 10 8 0 1.127229 0.226853 3.169102 11 6 0 2.187339 -0.312339 3.965906 12 1 0 1.851369 -0.224225 4.995238 13 1 0 2.361966 -1.363009 3.724200 14 1 0 3.106887 0.260203 3.829050 15 1 0 -0.587382 1.310835 1.651737 16 6 0 -0.456698 -1.842553 -0.678816 17 8 0 0.120187 -2.291567 0.169580 18 6 0 -1.353253 -1.503997 -1.752365 19 6 0 -2.072168 -2.770589 -2.284869 20 1 0 -1.358062 -3.477940 -2.701591 21 1 0 -2.652258 -3.250057 -1.500197 22 1 0 -2.744976 -2.438312 -3.073027 23 1 0 -2.048035 -0.769417 -1.331703 24 1 0 -0.757644 -1.002202 -2.520361 25 1 0 -0.434570 1.543471 -0.813935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387856 0.000000 3 C 2.413709 1.400121 0.000000 4 C 2.784246 2.420484 1.400771 0.000000 5 C 2.405728 2.785614 2.417651 1.392670 0.000000 6 C 1.401693 2.424446 2.802484 2.419314 1.389397 7 H 2.162207 3.404812 3.885068 3.401086 2.151625 8 H 3.392430 3.868670 3.393428 2.139161 1.083152 9 H 3.865208 3.407559 2.165273 1.081101 2.139232 10 O 3.617913 2.338463 1.355957 2.437935 3.686696 11 C 4.810157 3.657729 2.398449 2.836772 4.227893 12 H 5.618735 4.351013 3.260639 3.895446 5.280392 13 H 5.073635 4.054561 2.739164 2.832676 4.174022 14 H 5.001574 3.990962 2.702723 2.817256 4.134958 15 H 2.157820 1.082922 2.143861 3.395265 3.868303 16 C 3.009615 3.362444 3.729773 3.767711 3.458108 17 O 3.357177 3.342860 3.289144 3.245074 3.266151 18 C 3.391534 4.078606 4.800869 4.919149 4.363549 19 C 4.934220 5.525563 6.134412 6.195385 5.673074 20 H 5.396797 6.035208 6.463212 6.297098 5.689427 21 H 5.368554 5.712142 6.261744 6.469064 6.167210 22 H 5.425557 6.144608 6.912637 7.020543 6.397341 23 H 3.178109 3.757482 4.719089 5.126460 4.712639 24 H 3.225492 4.228033 4.977896 4.904310 4.067944 25 H 1.082775 2.139153 3.391976 3.866487 3.387396 6 7 8 9 10 6 C 0.000000 7 H 1.083183 0.000000 8 H 2.148444 2.482873 0.000000 9 H 3.390100 4.282027 2.445068 0.000000 10 O 4.156189 5.238466 4.569701 2.728357 0.000000 11 C 5.052215 6.112667 4.870493 2.542722 1.431593 12 H 6.017894 7.091926 5.953349 3.623190 2.015595 13 H 5.134058 6.157984 4.681790 2.326602 2.088150 14 H 5.073243 6.081548 4.650642 2.356847 2.087029 15 H 3.412235 4.308323 4.951240 4.296364 2.533239 16 C 3.064311 3.478152 4.061475 4.514752 4.647337 17 O 3.323030 3.948368 3.837689 3.801450 4.043972 18 C 3.561683 3.626548 4.929369 5.771046 5.776631 19 C 5.013125 4.989932 6.098589 6.929201 6.997614 20 H 5.199945 5.096787 5.929989 6.920519 7.373412 21 H 5.612784 5.759615 6.671005 7.150475 6.940877 22 H 5.564371 5.391261 6.822998 7.820875 7.814170 23 H 3.760840 3.929205 5.447179 6.063733 5.597508 24 H 3.114570 2.879665 4.511582 5.786891 6.118277 25 H 2.155395 2.488133 4.289345 4.947362 4.476302 11 12 13 14 15 11 C 0.000000 12 H 1.086354 0.000000 13 H 1.092164 1.781312 0.000000 14 H 1.091834 1.780727 1.789055 0.000000 15 H 3.960953 4.413945 4.488117 4.414990 0.000000 16 C 5.559310 6.335697 5.249894 6.118952 3.923317 17 O 4.754215 5.527918 4.303850 5.368764 3.959134 18 C 6.830407 7.578757 6.619327 7.359174 4.483051 19 C 7.953526 8.653212 7.599457 8.566698 5.861696 20 H 8.188187 8.951440 7.720255 8.749786 6.517498 21 H 7.869572 8.463391 7.483162 8.595961 5.916091 22 H 8.854043 9.545966 8.569681 9.442719 6.405834 23 H 6.797939 7.452031 6.735177 7.366594 3.919422 24 H 7.156850 7.993524 6.989757 7.539449 4.773419 25 H 5.758934 6.488202 6.071484 5.978796 2.481333 16 17 18 19 20 16 C 0.000000 17 O 1.119904 0.000000 18 C 1.439075 2.546598 0.000000 19 C 2.459756 3.325688 1.550694 0.000000 20 H 2.752919 3.440395 2.190321 1.088095 0.000000 21 H 2.734267 3.375397 2.190827 1.087246 1.780512 22 H 3.365024 4.329571 2.134007 1.088242 1.772660 23 H 2.027371 3.044992 1.095119 2.216708 3.112676 24 H 2.046472 3.109475 1.093786 2.215992 2.553944 25 H 3.388791 3.997821 3.318387 4.843190 5.443405 21 22 23 24 25 21 H 0.000000 22 H 1.772377 0.000000 23 H 2.558720 2.510607 0.000000 24 H 3.111776 2.513432 1.769803 0.000000 25 H 5.326068 5.127969 2.867194 3.081674 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.113044 1.409520 1.050041 2 6 0 0.850783 0.456567 1.348478 3 6 0 1.734406 0.021059 0.353550 4 6 0 1.634315 0.549665 -0.939786 5 6 0 0.665920 1.509364 -1.223893 6 6 0 -0.216631 1.942647 -0.242162 7 1 0 -0.943688 2.715509 -0.459781 8 1 0 0.610981 1.920013 -2.224676 9 1 0 2.307232 0.231719 -1.723924 10 8 0 2.643999 -0.911235 0.730495 11 6 0 3.631150 -1.331318 -0.217408 12 1 0 4.265899 -2.033658 0.315488 13 1 0 3.166014 -1.829579 -1.070759 14 1 0 4.227658 -0.483309 -0.559695 15 1 0 0.948774 0.051606 2.348040 16 6 0 -1.883200 -0.628553 -0.280595 17 8 0 -1.085380 -1.215321 -0.803445 18 6 0 -3.064660 -0.110447 0.357101 19 6 0 -4.310928 -0.943098 -0.040597 20 1 0 -4.495665 -0.881221 -1.111108 21 1 0 -4.197127 -1.983111 0.255251 22 1 0 -5.156293 -0.511591 0.491785 23 1 0 -2.856765 -0.148285 1.431640 24 1 0 -3.149399 0.940974 0.067790 25 1 0 -0.765234 1.770952 1.835164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6081023 0.5065517 0.4627540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 670.9751270675 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.97D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999917 0.012804 -0.001250 -0.000343 Ang= 1.47 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= 11630883. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 256 229. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1965 133. Error on total polarization charges = 0.01770 SCF Done: E(RB3LYP) = -539.265947114 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0043 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 0.000527986 -0.000280035 0.000529642 2 6 0.000095239 0.000455837 0.000434399 3 6 0.000098204 -0.000686120 0.000524754 4 6 0.000599144 0.000017551 -0.000229703 5 6 0.000176880 -0.000083108 0.000677169 6 6 -0.000419215 0.000075692 -0.000441161 7 1 -0.000005118 0.000019780 0.000068779 8 1 0.000001750 0.000003722 -0.000154011 9 1 -0.000454932 0.000211080 0.000157982 10 8 0.000126627 0.000499711 -0.001276642 11 6 -0.000801205 0.000172874 -0.000648112 12 1 0.000107717 -0.000183096 0.000217089 13 1 0.000181338 -0.000163996 0.000319187 14 1 0.000157695 -0.000012974 0.000074939 15 1 0.000075377 -0.000005338 -0.000069371 16 6 -0.000369360 -0.000141720 0.002561356 17 8 -0.000554418 0.000300880 -0.002541721 18 6 0.001832372 -0.001172477 -0.000905841 19 6 0.000496966 -0.000250669 0.000540679 20 1 0.000157235 0.000218599 0.000016084 21 1 -0.000349613 -0.000159119 0.000106218 22 1 -0.000151646 0.000409932 -0.000195930 23 1 -0.000348521 0.000569889 0.000000580 24 1 -0.000498092 -0.000297819 0.000161589 25 1 -0.000682412 0.000480921 0.000072047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561356 RMS 0.000615082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334359 RMS 0.000346629 Search for a local minimum. Step number 27 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -1.36D-04 DEPred=-1.18D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.5683D+00 4.4438D-01 Trust test= 1.15D+00 RLast= 1.48D-01 DXMaxT set to 1.53D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00243 0.00389 0.00556 0.00603 0.00804 Eigenvalues --- 0.01374 0.01687 0.01743 0.01958 0.02042 Eigenvalues --- 0.02201 0.02418 0.02580 0.02864 0.02982 Eigenvalues --- 0.04244 0.04757 0.05184 0.05686 0.06087 Eigenvalues --- 0.07597 0.09540 0.09718 0.09859 0.10357 Eigenvalues --- 0.12745 0.14383 0.15547 0.15925 0.16000 Eigenvalues --- 0.16017 0.16119 0.16144 0.16199 0.16240 Eigenvalues --- 0.16383 0.17069 0.17996 0.19803 0.21432 Eigenvalues --- 0.22418 0.23938 0.26703 0.27723 0.30583 Eigenvalues --- 0.31953 0.32975 0.33608 0.34094 0.34508 Eigenvalues --- 0.34733 0.34800 0.34848 0.34899 0.35059 Eigenvalues --- 0.35103 0.35456 0.35526 0.35803 0.35861 Eigenvalues --- 0.36692 0.38648 0.39783 0.41153 0.44966 Eigenvalues --- 0.49396 0.55855 0.86837 1.31621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 RFO step: Lambda=-1.51279170D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25063 0.22607 0.03572 -0.67037 0.17658 RFO-DIIS coefs: -0.01863 Iteration 1 RMS(Cart)= 0.04000876 RMS(Int)= 0.00060439 Iteration 2 RMS(Cart)= 0.00074581 RMS(Int)= 0.00008061 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62267 -0.00041 -0.00056 -0.00107 -0.00157 2.62110 R2 2.64882 0.00004 -0.00112 0.00068 -0.00038 2.64843 R3 5.68735 0.00043 0.14325 0.00026 0.14351 5.83086 R4 2.04615 0.00068 -0.00103 0.00190 0.00087 2.04702 R5 2.64585 -0.00044 0.00065 -0.00003 0.00062 2.64647 R6 2.04643 -0.00011 -0.00003 -0.00009 -0.00011 2.04631 R7 2.64707 -0.00018 -0.00065 -0.00038 -0.00110 2.64598 R8 2.56239 -0.00131 0.00210 -0.00155 0.00055 2.56293 R9 2.63176 -0.00016 -0.00025 0.00038 0.00007 2.63184 R10 2.04299 -0.00035 0.00023 -0.00035 -0.00012 2.04286 R11 2.62558 0.00056 0.00025 0.00090 0.00116 2.62674 R12 2.04686 0.00008 0.00015 0.00007 0.00022 2.04708 R13 2.04692 -0.00006 -0.00002 0.00011 0.00009 2.04701 R14 2.70532 -0.00020 -0.00024 -0.00032 -0.00056 2.70476 R15 2.05291 0.00015 -0.00015 0.00025 0.00010 2.05301 R16 2.06389 0.00012 0.00022 -0.00004 0.00017 2.06406 R17 2.06327 0.00012 -0.00015 0.00033 0.00018 2.06345 R18 2.11631 -0.00233 -0.00052 -0.00211 -0.00263 2.11368 R19 2.71946 -0.00063 -0.00203 -0.00234 -0.00437 2.71509 R20 2.93039 -0.00042 0.00006 -0.00031 -0.00025 2.93014 R21 2.06947 0.00062 -0.00159 0.00241 0.00082 2.07030 R22 2.06696 -0.00053 0.00253 -0.00232 0.00021 2.06716 R23 2.05620 -0.00007 0.00003 -0.00027 -0.00024 2.05596 R24 2.05460 0.00035 -0.00062 0.00084 0.00022 2.05482 R25 2.05648 0.00037 -0.00069 0.00101 0.00032 2.05680 A1 2.10682 0.00003 -0.00073 -0.00017 -0.00119 2.10562 A2 1.60936 0.00021 -0.00806 0.00049 -0.00747 1.60189 A3 2.08470 -0.00027 0.00069 -0.00111 -0.00041 2.08429 A4 1.37607 -0.00034 -0.01756 0.00138 -0.01619 1.35989 A5 2.09092 0.00024 0.00029 0.00130 0.00179 2.09272 A6 1.76437 0.00021 0.02132 -0.00233 0.01892 1.78329 A7 2.09331 -0.00005 0.00025 0.00054 0.00090 2.09421 A8 2.11542 -0.00000 0.00029 -0.00043 -0.00022 2.11520 A9 2.07428 0.00006 -0.00060 -0.00003 -0.00071 2.07357 A10 2.08705 0.00043 0.00035 0.00046 0.00081 2.08786 A11 2.02603 -0.00096 0.00099 -0.00228 -0.00129 2.02474 A12 2.17010 0.00052 -0.00134 0.00183 0.00049 2.17058 A13 2.09219 -0.00025 -0.00055 -0.00087 -0.00148 2.09071 A14 2.11090 -0.00026 0.00145 -0.00124 0.00024 2.11115 A15 2.08003 0.00052 -0.00092 0.00214 0.00125 2.08128 A16 2.10882 -0.00005 -0.00012 0.00064 0.00052 2.10935 A17 2.07718 0.00016 -0.00059 0.00023 -0.00036 2.07682 A18 2.09718 -0.00011 0.00071 -0.00087 -0.00016 2.09701 A19 2.07812 -0.00010 0.00089 -0.00059 0.00043 2.07855 A20 2.10157 0.00005 -0.00016 0.00003 -0.00020 2.10137 A21 2.10240 0.00005 -0.00093 0.00059 -0.00041 2.10199 A22 2.07173 0.00038 -0.00170 0.00183 0.00012 2.07185 A23 1.84191 0.00022 -0.00024 0.00035 0.00011 1.84203 A24 1.93644 0.00045 -0.00088 0.00198 0.00110 1.93754 A25 1.93520 0.00010 -0.00015 0.00037 0.00022 1.93542 A26 1.91470 -0.00040 0.00138 -0.00193 -0.00055 1.91415 A27 1.91420 -0.00016 0.00014 -0.00053 -0.00039 1.91381 A28 1.91991 -0.00020 -0.00021 -0.00028 -0.00049 1.91942 A29 1.71350 -0.00006 -0.02885 0.00191 -0.02688 1.68662 A30 1.61396 0.00027 0.00393 -0.00248 0.00151 1.61547 A31 2.94322 -0.00023 0.02575 0.00033 0.02604 2.96925 A32 1.93141 -0.00019 -0.00046 0.00096 0.00046 1.93187 A33 1.84056 0.00017 0.00798 -0.00421 0.00377 1.84434 A34 1.86761 0.00022 -0.00952 0.00599 -0.00355 1.86406 A35 1.96672 -0.00003 0.00168 -0.00016 0.00151 1.96823 A36 1.96715 -0.00005 -0.00143 -0.00020 -0.00168 1.96547 A37 1.88331 -0.00009 0.00189 -0.00236 -0.00044 1.88287 A38 1.93717 -0.00031 -0.00023 -0.00212 -0.00236 1.93482 A39 1.93876 0.00035 -0.00316 0.00458 0.00142 1.94019 A40 1.86078 -0.00050 0.00220 -0.00414 -0.00194 1.85884 A41 1.91758 0.00012 -0.00000 0.00158 0.00158 1.91916 A42 1.90379 0.00029 0.00052 0.00039 0.00090 1.90469 A43 1.90443 0.00004 0.00081 -0.00049 0.00033 1.90477 D1 0.00273 -0.00009 0.00859 -0.00557 0.00300 0.00573 D2 3.12340 0.00004 0.00241 -0.00067 0.00172 3.12512 D3 1.36982 -0.00037 -0.01662 -0.00366 -0.02026 1.34956 D4 -1.79270 -0.00024 -0.02279 0.00125 -0.02153 -1.81423 D5 -3.09728 -0.00006 0.00352 -0.00628 -0.00275 -3.10003 D6 0.02339 0.00007 -0.00266 -0.00137 -0.00402 0.01937 D7 -0.00619 0.00002 -0.00555 0.00241 -0.00314 -0.00933 D8 -3.09760 0.00003 -0.00099 0.00160 0.00061 -3.09699 D9 -1.50548 -0.00001 0.01439 0.00095 0.01536 -1.49013 D10 1.68629 0.00000 0.01896 0.00014 0.01911 1.70540 D11 3.09367 -0.00003 -0.00046 0.00306 0.00258 3.09626 D12 0.00226 -0.00001 0.00410 0.00225 0.00634 0.00860 D13 -0.69514 0.00005 0.03538 0.00038 0.03536 -0.65978 D14 2.37693 -0.00002 0.04242 -0.00023 0.04198 2.41891 D15 1.41472 0.00006 0.03681 0.00001 0.03711 1.45183 D16 -1.79639 -0.00001 0.04385 -0.00060 0.04373 -1.75267 D17 -2.79981 0.00024 0.03306 0.00178 0.03466 -2.76516 D18 0.27226 0.00017 0.04009 0.00117 0.04127 0.31353 D19 -0.00379 0.00012 -0.00627 0.00555 -0.00071 -0.00451 D20 -3.14156 0.00009 -0.00660 0.00438 -0.00222 3.13940 D21 -3.12495 -0.00001 -0.00024 0.00076 0.00053 -3.12443 D22 0.02046 -0.00004 -0.00057 -0.00041 -0.00099 0.01947 D23 0.00838 -0.00007 0.00104 -0.00244 -0.00140 0.00698 D24 3.13791 -0.00002 -0.00033 0.00033 -0.00000 3.13790 D25 -3.13737 -0.00005 0.00141 -0.00117 0.00024 -3.13713 D26 -0.00784 0.00000 0.00004 0.00160 0.00164 -0.00621 D27 -3.07043 -0.00025 -0.00812 -0.00029 -0.00842 -3.07885 D28 0.07518 -0.00027 -0.00848 -0.00153 -0.01001 0.06517 D29 -0.01204 -0.00001 0.00197 -0.00072 0.00124 -0.01080 D30 3.12503 0.00004 0.00070 0.00090 0.00159 3.12663 D31 3.14140 -0.00005 0.00331 -0.00342 -0.00012 3.14128 D32 -0.00471 -0.00001 0.00203 -0.00180 0.00023 -0.00448 D33 0.01086 0.00003 0.00025 0.00077 0.00102 0.01188 D34 3.10224 0.00002 -0.00429 0.00155 -0.00273 3.09951 D35 -3.12616 -0.00001 0.00154 -0.00088 0.00066 -3.12550 D36 -0.03478 -0.00002 -0.00299 -0.00009 -0.00309 -0.03786 D37 3.09592 -0.00000 0.00475 -0.00354 0.00122 3.09714 D38 -1.11451 -0.00011 0.00579 -0.00459 0.00120 -1.11330 D39 1.02442 0.00001 0.00481 -0.00330 0.00150 1.02592 D40 -3.11515 0.00015 0.02196 0.00651 0.02850 -3.08665 D41 -0.98350 0.00012 0.02865 0.00425 0.03293 -0.95056 D42 1.01871 0.00019 0.03032 0.00228 0.03259 1.05129 D43 -0.32995 0.00018 0.00948 0.00272 0.01219 -0.31775 D44 1.80171 0.00015 0.01617 0.00046 0.01663 1.81833 D45 -2.47928 0.00022 0.01784 -0.00151 0.01628 -2.46300 D46 -1.09195 -0.00010 0.00523 -0.00812 -0.00288 -1.09483 D47 1.04701 0.00008 0.00285 -0.00437 -0.00152 1.04549 D48 3.11995 0.00002 0.00342 -0.00493 -0.00151 3.11844 D49 3.13530 -0.00017 -0.00559 -0.00334 -0.00894 3.12636 D50 -1.00893 0.00002 -0.00798 0.00040 -0.00758 -1.01652 D51 1.06401 -0.00005 -0.00741 -0.00016 -0.00757 1.05644 D52 0.99861 0.00001 -0.00828 0.00006 -0.00822 0.99038 D53 3.13756 0.00019 -0.01067 0.00380 -0.00686 3.13070 D54 -1.07268 0.00013 -0.01010 0.00325 -0.00685 -1.07953 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.136842 0.001800 NO RMS Displacement 0.040035 0.001200 NO Predicted change in Energy=-7.682297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349724 1.082320 -0.253793 2 6 0 0.271188 0.956469 1.125275 3 6 0 1.297898 0.314939 1.829239 4 6 0 2.397270 -0.201185 1.132440 5 6 0 2.464840 -0.065278 -0.251972 6 6 0 1.446923 0.566507 -0.956832 7 1 0 1.524513 0.703029 -2.028622 8 1 0 3.327906 -0.457000 -0.776510 9 1 0 3.203460 -0.697387 1.654434 10 8 0 1.139797 0.239379 3.174118 11 6 0 2.190279 -0.334672 3.958696 12 1 0 1.864087 -0.246162 4.991190 13 1 0 2.335669 -1.387778 3.707998 14 1 0 3.124094 0.214084 3.820252 15 1 0 -0.564993 1.364877 1.678983 16 6 0 -0.473720 -1.862636 -0.665918 17 8 0 0.089569 -2.277686 0.206724 18 6 0 -1.333741 -1.534985 -1.769231 19 6 0 -2.070668 -2.798635 -2.283402 20 1 0 -1.362740 -3.532036 -2.663711 21 1 0 -2.680938 -3.242925 -1.500755 22 1 0 -2.716025 -2.470921 -3.096269 23 1 0 -2.019427 -0.768121 -1.392411 24 1 0 -0.703424 -1.074615 -2.535630 25 1 0 -0.430369 1.614123 -0.784867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387024 0.000000 3 C 2.413904 1.400449 0.000000 4 C 2.785942 2.420834 1.400190 0.000000 5 C 2.406387 2.784400 2.416145 1.392707 0.000000 6 C 1.401490 2.422724 2.801373 2.420242 1.390013 7 H 2.161945 3.403251 3.883949 3.401708 2.151975 8 H 3.392980 3.867584 3.392161 2.139069 1.083268 9 H 3.866846 3.407854 2.164839 1.081035 2.139978 10 O 3.617367 2.338046 1.356247 2.437987 3.686007 11 C 4.810465 3.657626 2.398526 2.836968 4.228201 12 H 5.618541 4.350741 3.260880 3.895671 5.280565 13 H 5.073574 4.053151 2.739699 2.836423 4.176967 14 H 5.004879 3.994134 2.703571 2.815147 4.134691 15 H 2.156889 1.082861 2.143666 3.395034 3.867016 16 C 3.085558 3.422077 3.755832 3.773207 3.469435 17 O 3.401381 3.366969 3.288513 3.239489 3.278271 18 C 3.461343 4.142621 4.826669 4.911126 4.346416 19 C 5.003940 5.586070 6.160795 6.194933 5.671753 20 H 5.480193 6.096951 6.485739 6.296269 5.699584 21 H 5.426561 5.765934 6.291136 6.478742 6.175429 22 H 5.486711 6.204182 6.937811 7.012807 6.381105 23 H 3.214569 3.815740 4.749388 5.118935 4.680089 24 H 3.311838 4.298535 4.998823 4.881795 4.033826 25 H 1.083235 2.138535 3.392393 3.868714 3.389189 6 7 8 9 10 6 C 0.000000 7 H 1.083232 0.000000 8 H 2.148996 2.483079 0.000000 9 H 3.391396 4.283098 2.445969 0.000000 10 O 4.155249 5.237507 4.569489 2.728676 0.000000 11 C 5.052437 6.112941 4.871482 2.543172 1.431296 12 H 6.017759 7.091828 5.954291 3.623736 2.015464 13 H 5.135148 6.159403 4.686330 2.333843 2.088726 14 H 5.075198 6.083342 4.649958 2.351137 2.086999 15 H 3.410678 4.307019 4.950086 4.295902 2.531498 16 C 3.110344 3.525979 4.054677 4.501499 4.665595 17 O 3.359421 3.992555 3.842977 3.780149 4.030387 18 C 3.578877 3.639451 4.886564 5.745368 5.805468 19 C 5.045534 5.025125 6.074420 6.909285 7.022901 20 H 5.254112 5.164817 5.917730 6.894331 7.386915 21 H 5.643302 5.790942 6.662741 7.145707 6.969856 22 H 5.579722 5.403331 6.779843 7.794544 7.844160 23 H 3.739859 3.889544 5.391669 6.047050 5.643487 24 H 3.132073 2.894958 4.441574 5.741314 6.142090 25 H 2.156686 2.489695 4.291184 4.949544 4.475366 11 12 13 14 15 11 C 0.000000 12 H 1.086406 0.000000 13 H 1.092255 1.781084 0.000000 14 H 1.091930 1.780601 1.788904 0.000000 15 H 3.959429 4.412095 4.484178 4.417999 0.000000 16 C 5.551452 6.330971 5.220086 6.114144 3.990455 17 O 4.718641 5.492460 4.253918 5.336182 3.982997 18 C 6.831444 7.588838 6.594413 7.360289 4.570597 19 C 7.949250 8.655467 7.569887 8.562512 5.941581 20 H 8.167212 8.933470 7.672988 8.729654 6.593569 21 H 7.873518 8.472496 7.465857 8.600141 5.984964 22 H 8.854824 9.556881 8.543469 9.442166 6.491789 23 H 6.822305 7.490292 6.735355 7.388666 4.012297 24 H 7.148238 7.995716 6.951047 7.530464 4.871679 25 H 5.759079 6.487528 6.070273 5.983430 2.480081 16 17 18 19 20 16 C 0.000000 17 O 1.118511 0.000000 18 C 1.436764 2.545941 0.000000 19 C 2.458168 3.337475 1.550562 0.000000 20 H 2.751078 3.452824 2.188412 1.087968 0.000000 21 H 2.733855 3.394537 2.191820 1.087364 1.781488 22 H 3.362224 4.338025 2.132537 1.088410 1.773261 23 H 2.028537 3.046947 1.095554 2.217989 3.112341 24 H 2.041951 3.097858 1.093896 2.214773 2.547551 25 H 3.479063 4.049662 3.420809 4.940508 5.557186 21 22 23 24 25 21 H 0.000000 22 H 1.772819 0.000000 23 H 2.563979 2.507570 0.000000 24 H 3.111767 2.512876 1.769958 0.000000 25 H 5.400784 5.220573 2.927337 3.220100 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.072280 1.476540 1.025044 2 6 0 0.888555 0.527826 1.342175 3 6 0 1.743907 0.038131 0.347273 4 6 0 1.618602 0.507696 -0.965868 5 6 0 0.651448 1.462588 -1.269890 6 6 0 -0.203388 1.949266 -0.287783 7 1 0 -0.927171 2.720077 -0.523112 8 1 0 0.575064 1.827159 -2.287104 9 1 0 2.269574 0.147020 -1.749951 10 8 0 2.654152 -0.884495 0.746797 11 6 0 3.608102 -1.366283 -0.205289 12 1 0 4.249816 -2.048434 0.345302 13 1 0 3.113522 -1.902231 -1.018414 14 1 0 4.204767 -0.545351 -0.608245 15 1 0 1.007654 0.167545 2.356375 16 6 0 -1.897883 -0.658718 -0.251090 17 8 0 -1.081572 -1.264759 -0.717369 18 6 0 -3.081111 -0.086870 0.329646 19 6 0 -4.327542 -0.944157 -0.010519 20 1 0 -4.501775 -0.965393 -1.084235 21 1 0 -4.222164 -1.957849 0.368538 22 1 0 -5.174278 -0.466476 0.478863 23 1 0 -2.885411 -0.031605 1.406161 24 1 0 -3.157502 0.935898 -0.050772 25 1 0 -0.703185 1.877567 1.808967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5882353 0.5056590 0.4599099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.7870722613 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999822 0.018695 -0.002104 0.001540 Ang= 2.16 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= 11678187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1956 1885. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1960 1906. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.01779 SCF Done: E(RB3LYP) = -539.266034846 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0043 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 0.000508606 -0.000471307 0.000367577 2 6 0.000313794 0.000438567 0.000507956 3 6 0.000080698 -0.000450125 0.000479411 4 6 0.000481092 -0.000040532 -0.000143159 5 6 -0.000037026 -0.000018522 0.000389491 6 6 -0.000127264 0.000219915 -0.000294701 7 1 -0.000072913 -0.000154162 0.000060397 8 1 -0.000002517 0.000094993 -0.000159203 9 1 -0.000351935 0.000160089 0.000102199 10 8 0.000124181 0.000277448 -0.001039652 11 6 -0.000656845 0.000322108 -0.000567823 12 1 0.000096747 -0.000168265 0.000220095 13 1 0.000085226 -0.000102213 0.000198203 14 1 0.000117981 -0.000037249 0.000089383 15 1 0.000058885 0.000004166 -0.000002593 16 6 -0.001065763 0.001266919 0.001633934 17 8 0.000244373 -0.000691727 -0.001029523 18 6 0.001339938 -0.001188908 -0.001021768 19 6 0.000403437 -0.000202858 0.000261411 20 1 -0.000227705 0.000099211 0.000005938 21 1 -0.000332462 -0.000052650 0.000261471 22 1 -0.000105846 0.000152848 -0.000116663 23 1 -0.000120386 0.000326089 -0.000082762 24 1 -0.000197503 0.000011809 -0.000114165 25 1 -0.000556790 0.000204356 -0.000005453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633934 RMS 0.000475355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069615 RMS 0.000223504 Search for a local minimum. Step number 28 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -8.77D-05 DEPred=-7.68D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.5683D+00 5.8306D-01 Trust test= 1.14D+00 RLast= 1.94D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 ITU= 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00021 0.00435 0.00544 0.00645 0.00913 Eigenvalues --- 0.01414 0.01693 0.01747 0.01975 0.02198 Eigenvalues --- 0.02384 0.02483 0.02700 0.03039 0.03095 Eigenvalues --- 0.04270 0.05062 0.05216 0.05659 0.06183 Eigenvalues --- 0.08123 0.09534 0.09719 0.10029 0.10445 Eigenvalues --- 0.12967 0.14484 0.15515 0.15924 0.16005 Eigenvalues --- 0.16035 0.16121 0.16158 0.16217 0.16383 Eigenvalues --- 0.16755 0.17437 0.18610 0.20109 0.21492 Eigenvalues --- 0.22424 0.23972 0.26843 0.27903 0.30675 Eigenvalues --- 0.31927 0.33255 0.33617 0.34407 0.34551 Eigenvalues --- 0.34794 0.34817 0.34897 0.34923 0.35089 Eigenvalues --- 0.35369 0.35467 0.35708 0.35815 0.35881 Eigenvalues --- 0.36622 0.39263 0.39960 0.41327 0.44889 Eigenvalues --- 0.49581 0.56243 0.86453 1.38222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 RFO step: Lambda=-5.93850390D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.48115 1.84132 0.12070 0.10792 -0.71809 RFO-DIIS coefs: 0.15677 -0.02746 Iteration 1 RMS(Cart)= 0.00899817 RMS(Int)= 0.00010638 Iteration 2 RMS(Cart)= 0.00004885 RMS(Int)= 0.00010154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62110 -0.00011 0.00130 -0.00126 0.00012 2.62121 R2 2.64843 -0.00012 -0.00091 0.00074 -0.00010 2.64834 R3 5.83086 0.00028 -0.02021 -0.00027 -0.02048 5.81038 R4 2.04702 0.00051 -0.00234 0.00227 -0.00007 2.04695 R5 2.64647 -0.00041 0.00003 -0.00002 0.00000 2.64647 R6 2.04631 -0.00004 0.00013 -0.00014 -0.00000 2.04631 R7 2.64598 -0.00009 0.00056 -0.00040 0.00009 2.64606 R8 2.56293 -0.00107 0.00218 -0.00224 -0.00006 2.56288 R9 2.63184 -0.00005 -0.00029 0.00034 -0.00003 2.63180 R10 2.04286 -0.00029 0.00040 -0.00039 0.00001 2.04287 R11 2.62674 0.00015 -0.00128 0.00117 -0.00011 2.62664 R12 2.04708 0.00003 -0.00013 0.00011 -0.00003 2.04706 R13 2.04701 -0.00009 -0.00009 0.00009 -0.00000 2.04701 R14 2.70476 -0.00027 0.00040 -0.00040 -0.00000 2.70476 R15 2.05301 0.00017 -0.00029 0.00028 -0.00001 2.05300 R16 2.06406 0.00008 0.00007 -0.00006 0.00001 2.06407 R17 2.06345 0.00006 -0.00043 0.00042 -0.00000 2.06345 R18 2.11368 -0.00043 0.00262 -0.00248 0.00014 2.11382 R19 2.71509 -0.00000 0.00242 -0.00233 0.00009 2.71518 R20 2.93014 -0.00002 0.00090 -0.00052 0.00038 2.93052 R21 2.07030 0.00027 -0.00301 0.00295 -0.00006 2.07024 R22 2.06716 -0.00002 0.00279 -0.00298 -0.00019 2.06697 R23 2.05596 -0.00021 0.00045 -0.00035 0.00010 2.05606 R24 2.05482 0.00038 -0.00104 0.00097 -0.00007 2.05475 R25 2.05680 0.00020 -0.00133 0.00126 -0.00006 2.05673 A1 2.10562 0.00004 0.00089 -0.00027 0.00024 2.10586 A2 1.60189 0.00014 0.00108 0.00005 0.00126 1.60315 A3 2.08429 -0.00011 0.00141 -0.00132 0.00010 2.08439 A4 1.35989 0.00001 0.00124 0.00127 0.00252 1.36240 A5 2.09272 0.00006 -0.00226 0.00164 -0.00035 2.09236 A6 1.78329 -0.00009 -0.00083 -0.00255 -0.00347 1.77982 A7 2.09421 -0.00008 -0.00107 0.00069 -0.00024 2.09397 A8 2.11520 0.00008 0.00075 -0.00057 0.00008 2.11528 A9 2.07357 0.00001 0.00027 -0.00002 0.00015 2.07371 A10 2.08786 0.00029 -0.00054 0.00052 -0.00002 2.08784 A11 2.02474 -0.00077 0.00280 -0.00269 0.00010 2.02485 A12 2.17058 0.00048 -0.00226 0.00218 -0.00008 2.17050 A13 2.09071 -0.00021 0.00124 -0.00101 0.00016 2.09087 A14 2.11115 -0.00018 0.00136 -0.00158 -0.00018 2.11097 A15 2.08128 0.00039 -0.00264 0.00262 0.00002 2.08130 A16 2.10935 0.00001 -0.00085 0.00072 -0.00011 2.10924 A17 2.07682 0.00018 -0.00012 0.00028 0.00015 2.07697 A18 2.09701 -0.00019 0.00096 -0.00099 -0.00004 2.09697 A19 2.07855 -0.00006 0.00044 -0.00063 -0.00003 2.07853 A20 2.10137 0.00002 0.00019 -0.00006 0.00003 2.10140 A21 2.10199 0.00004 -0.00064 0.00075 0.00000 2.10199 A22 2.07185 0.00029 -0.00238 0.00234 -0.00004 2.07181 A23 1.84203 0.00025 -0.00033 0.00034 0.00001 1.84204 A24 1.93754 0.00020 -0.00241 0.00242 0.00001 1.93755 A25 1.93542 0.00015 -0.00052 0.00047 -0.00004 1.93538 A26 1.91415 -0.00032 0.00225 -0.00222 0.00003 1.91418 A27 1.91381 -0.00014 0.00075 -0.00073 0.00002 1.91383 A28 1.91942 -0.00014 0.00030 -0.00033 -0.00002 1.91940 A29 1.68662 -0.00002 0.00060 0.00321 0.00387 1.69048 A30 1.61547 0.00051 0.00046 -0.00267 -0.00216 1.61331 A31 2.96925 -0.00054 -0.00092 -0.00076 -0.00173 2.96753 A32 1.93187 -0.00015 -0.00148 0.00144 -0.00010 1.93177 A33 1.84434 0.00012 0.00387 -0.00460 -0.00074 1.84360 A34 1.86406 0.00016 -0.00597 0.00664 0.00064 1.86470 A35 1.96823 -0.00018 -0.00031 0.00017 -0.00016 1.96807 A36 1.96547 0.00017 0.00104 -0.00095 0.00002 1.96549 A37 1.88287 -0.00010 0.00293 -0.00263 0.00034 1.88321 A38 1.93482 0.00020 0.00311 -0.00293 0.00017 1.93499 A39 1.94019 -0.00003 -0.00586 0.00583 -0.00003 1.94016 A40 1.85884 -0.00020 0.00499 -0.00486 0.00014 1.85898 A41 1.91916 0.00001 -0.00210 0.00193 -0.00018 1.91898 A42 1.90469 -0.00001 -0.00049 0.00044 -0.00004 1.90465 A43 1.90477 0.00002 0.00059 -0.00066 -0.00006 1.90470 D1 0.00573 -0.00017 0.00661 -0.00621 0.00037 0.00610 D2 3.12512 -0.00003 0.00082 -0.00105 -0.00027 3.12486 D3 1.34956 -0.00008 0.00868 -0.00467 0.00404 1.35360 D4 -1.81423 0.00007 0.00289 0.00049 0.00340 -1.81083 D5 -3.10003 -0.00012 0.00861 -0.00785 0.00077 -3.09926 D6 0.01937 0.00003 0.00282 -0.00269 0.00013 0.01949 D7 -0.00933 0.00004 -0.00325 0.00312 -0.00012 -0.00945 D8 -3.09699 0.00003 -0.00221 0.00199 -0.00022 -3.09720 D9 -1.49013 -0.00012 -0.00533 0.00221 -0.00310 -1.49323 D10 1.70540 -0.00013 -0.00429 0.00107 -0.00320 1.70221 D11 3.09626 -0.00001 -0.00519 0.00470 -0.00051 3.09574 D12 0.00860 -0.00002 -0.00414 0.00356 -0.00061 0.00799 D13 -0.65978 0.00026 -0.00813 -0.00079 -0.00938 -0.66916 D14 2.41891 0.00004 -0.00797 -0.00150 -0.00976 2.40915 D15 1.45183 0.00028 -0.00887 -0.00119 -0.00965 1.44218 D16 -1.75267 0.00005 -0.00872 -0.00190 -0.01003 -1.76270 D17 -2.76516 0.00035 -0.01004 0.00099 -0.00926 -2.77441 D18 0.31353 0.00013 -0.00988 0.00028 -0.00963 0.30390 D19 -0.00451 0.00019 -0.00613 0.00573 -0.00041 -0.00492 D20 3.13940 0.00020 -0.00436 0.00418 -0.00019 3.13921 D21 -3.12443 0.00004 -0.00048 0.00070 0.00021 -3.12422 D22 0.01947 0.00005 0.00130 -0.00085 0.00043 0.01991 D23 0.00698 -0.00008 0.00244 -0.00221 0.00021 0.00719 D24 3.13790 -0.00005 -0.00131 0.00109 -0.00023 3.13767 D25 -3.13713 -0.00009 0.00051 -0.00053 -0.00003 -3.13716 D26 -0.00621 -0.00006 -0.00323 0.00277 -0.00047 -0.00668 D27 -3.07885 -0.00022 0.00339 -0.00072 0.00267 -3.07618 D28 0.06517 -0.00021 0.00525 -0.00235 0.00290 0.06808 D29 -0.01080 -0.00005 0.00091 -0.00087 0.00003 -0.01076 D30 3.12663 -0.00002 -0.00164 0.00141 -0.00023 3.12640 D31 3.14128 -0.00008 0.00457 -0.00409 0.00047 -3.14143 D32 -0.00448 -0.00005 0.00202 -0.00180 0.00021 -0.00427 D33 0.01188 0.00007 -0.00053 0.00045 -0.00008 0.01180 D34 3.09951 0.00008 -0.00155 0.00156 0.00001 3.09953 D35 -3.12550 0.00004 0.00205 -0.00187 0.00018 -3.12532 D36 -0.03786 0.00005 0.00104 -0.00076 0.00028 -0.03758 D37 3.09714 0.00008 0.00349 -0.00385 -0.00036 3.09678 D38 -1.11330 -0.00004 0.00471 -0.00502 -0.00032 -1.11362 D39 1.02592 0.00002 0.00305 -0.00342 -0.00037 1.02555 D40 -3.08665 0.00053 -0.01343 0.00476 -0.00863 -3.09528 D41 -0.95056 0.00030 -0.01230 0.00292 -0.00934 -0.95990 D42 1.05129 0.00031 -0.00975 0.00077 -0.00901 1.04229 D43 -0.31775 0.00034 -0.00916 0.00222 -0.00693 -0.32468 D44 1.81833 0.00010 -0.00803 0.00038 -0.00764 1.81069 D45 -2.46300 0.00012 -0.00548 -0.00177 -0.00731 -2.47031 D46 -1.09483 -0.00013 0.01031 -0.00854 0.00176 -1.09307 D47 1.04549 0.00000 0.00569 -0.00405 0.00163 1.04712 D48 3.11844 -0.00011 0.00620 -0.00458 0.00163 3.12007 D49 3.12636 -0.00006 0.00667 -0.00380 0.00286 3.12922 D50 -1.01652 0.00007 0.00205 0.00068 0.00273 -1.01378 D51 1.05644 -0.00004 0.00257 0.00016 0.00273 1.05917 D52 0.99038 0.00008 0.00225 0.00028 0.00252 0.99291 D53 3.13070 0.00021 -0.00237 0.00476 0.00239 3.13309 D54 -1.07953 0.00010 -0.00186 0.00424 0.00239 -1.07714 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.031340 0.001800 NO RMS Displacement 0.009005 0.001200 NO Predicted change in Energy=-3.118978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350181 1.072119 -0.257231 2 6 0 0.269582 0.948364 1.121970 3 6 0 1.297352 0.311474 1.828596 4 6 0 2.399376 -0.202456 1.134275 5 6 0 2.468746 -0.068842 -0.250254 6 6 0 1.450002 0.558559 -0.957717 7 1 0 1.528776 0.693430 -2.029629 8 1 0 3.333883 -0.458602 -0.772814 9 1 0 3.206440 -0.694863 1.658517 10 8 0 1.137602 0.237668 3.173346 11 6 0 2.190296 -0.328530 3.960659 12 1 0 1.862184 -0.239586 4.992500 13 1 0 2.342155 -1.381333 3.712515 14 1 0 3.121095 0.225325 3.822216 15 1 0 -0.568649 1.355367 1.673608 16 6 0 -0.471361 -1.862126 -0.668551 17 8 0 0.097062 -2.282727 0.198180 18 6 0 -1.339183 -1.529533 -1.764313 19 6 0 -2.071354 -2.793054 -2.286141 20 1 0 -1.361062 -3.519587 -2.675276 21 1 0 -2.676039 -3.247128 -1.504823 22 1 0 -2.721759 -2.462297 -3.093689 23 1 0 -2.027479 -0.770851 -1.375955 24 1 0 -0.716372 -1.058031 -2.529936 25 1 0 -0.430304 1.600943 -0.790623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387086 0.000000 3 C 2.413791 1.400450 0.000000 4 C 2.785683 2.420859 1.400236 0.000000 5 C 2.406275 2.784607 2.416283 1.392690 0.000000 6 C 1.401439 2.422899 2.801409 2.420100 1.389955 7 H 2.161917 3.403402 3.883986 3.401595 2.151924 8 H 3.392846 3.867777 3.392315 2.139136 1.083255 9 H 3.866591 3.407817 2.164777 1.081040 2.139977 10 O 3.617347 2.338095 1.356215 2.437948 3.686045 11 C 4.810243 3.657561 2.398468 2.836910 4.228092 12 H 5.618398 4.350702 3.260827 3.895619 5.280487 13 H 5.074078 4.053883 2.739774 2.835550 4.176386 14 H 5.003689 3.993149 2.703328 2.815830 4.134865 15 H 2.156992 1.082860 2.143757 3.395124 3.867220 16 C 3.074721 3.413769 3.753481 3.774362 3.469159 17 O 3.395064 3.364982 3.290719 3.241057 3.275251 18 C 3.448745 4.130222 4.821786 4.913224 4.350439 19 C 4.991981 5.576147 6.157705 6.196601 5.672625 20 H 5.464344 6.086105 6.482982 6.297375 5.696999 21 H 5.419445 5.760111 6.289925 6.480331 6.176103 22 H 5.474889 6.192941 6.933682 7.014883 6.383972 23 H 3.209572 3.804185 4.742897 5.120681 4.687863 24 H 3.292456 4.281839 4.992737 4.885318 4.039854 25 H 1.083198 2.138624 3.392319 3.868406 3.388904 6 7 8 9 10 6 C 0.000000 7 H 1.083232 0.000000 8 H 2.148909 2.482977 0.000000 9 H 3.391286 4.283029 2.446105 0.000000 10 O 4.155268 5.237527 4.569531 2.728445 0.000000 11 C 5.052266 6.112738 4.871394 2.542953 1.431295 12 H 6.017642 7.091684 5.954217 3.623499 2.015468 13 H 5.135191 6.159419 4.685416 2.331767 2.088735 14 H 5.074579 6.082655 4.650519 2.352790 2.086966 15 H 3.410825 4.307124 4.950274 4.295925 2.531750 16 C 3.104024 3.519083 4.057170 4.505992 4.664554 17 O 3.352529 3.983773 3.840217 3.784458 4.035681 18 C 3.576350 3.638289 4.895662 5.751098 5.799822 19 C 5.039639 5.018197 6.079178 6.915044 7.020589 20 H 5.242458 5.149518 5.918741 6.900935 7.386925 21 H 5.639751 5.786526 6.665649 7.150128 6.969427 22 H 5.575978 5.399804 6.787640 7.800694 7.839656 23 H 3.746349 3.901071 5.404209 6.050430 5.633026 24 H 3.127045 2.891126 4.455486 5.750085 6.135428 25 H 2.156394 2.489319 4.290820 4.949234 4.475477 11 12 13 14 15 11 C 0.000000 12 H 1.086399 0.000000 13 H 1.092260 1.781101 0.000000 14 H 1.091929 1.780608 1.788891 0.000000 15 H 3.959532 4.412241 4.485471 4.416755 0.000000 16 C 5.555710 6.334474 5.228840 6.118020 3.980883 17 O 4.728294 5.502325 4.266556 5.344973 3.981933 18 C 6.831906 7.587307 6.600747 7.360904 4.553644 19 C 7.953493 8.658610 7.579966 8.566455 5.928501 20 H 8.175000 8.941057 7.686990 8.736790 6.580721 21 H 7.878510 8.476790 7.475565 8.604768 5.977162 22 H 8.856923 9.557166 8.551966 9.444152 6.475921 23 H 6.816504 7.481239 6.734903 7.383845 3.993597 24 H 7.149036 7.994113 6.958973 7.531466 4.849339 25 H 5.758914 6.487492 6.071140 5.981892 2.480298 16 17 18 19 20 16 C 0.000000 17 O 1.118585 0.000000 18 C 1.436812 2.545875 0.000000 19 C 2.458293 3.336812 1.550762 0.000000 20 H 2.750580 3.451478 2.188754 1.088022 0.000000 21 H 2.734627 3.394168 2.191951 1.087329 1.781392 22 H 3.362409 4.337557 2.132793 1.088376 1.773254 23 H 2.028005 3.045874 1.095524 2.218032 3.112538 24 H 2.042389 3.099060 1.093794 2.214885 2.548727 25 H 3.465463 4.042121 3.402061 4.923092 5.535166 21 22 23 24 25 21 H 0.000000 22 H 1.772723 0.000000 23 H 2.563042 2.508710 0.000000 24 H 3.111799 2.512242 1.770070 0.000000 25 H 5.390473 5.202384 2.918731 3.190171 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.079222 1.464940 1.029015 2 6 0 0.881822 0.515409 1.343329 3 6 0 1.742494 0.035050 0.348463 4 6 0 1.621874 0.514365 -0.961640 5 6 0 0.654296 1.469733 -1.262728 6 6 0 -0.205586 1.947394 -0.280680 7 1 0 -0.929812 2.718616 -0.513282 8 1 0 0.581690 1.842026 -2.277404 9 1 0 2.277205 0.161050 -1.745449 10 8 0 2.652772 -0.888904 0.744723 11 6 0 3.613847 -1.358927 -0.206077 12 1 0 4.254293 -2.044328 0.341935 13 1 0 3.125756 -1.888630 -1.027182 14 1 0 4.210424 -0.532468 -0.597702 15 1 0 0.997285 0.147911 2.355356 16 6 0 -1.896886 -0.655283 -0.257321 17 8 0 -1.083556 -1.255967 -0.735762 18 6 0 -3.077598 -0.092255 0.337109 19 6 0 -4.326391 -0.941609 -0.014989 20 1 0 -4.502816 -0.944740 -1.088607 21 1 0 -4.222093 -1.961662 0.346809 22 1 0 -5.171382 -0.470826 0.483924 23 1 0 -2.878277 -0.057750 1.413795 24 1 0 -3.153882 0.937449 -0.023830 25 1 0 -0.714014 1.859418 1.813071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5921908 0.5054772 0.4602746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.9426749942 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003205 0.000360 -0.000240 Ang= -0.37 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= 11630883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 276 244. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1954 106. Error on total polarization charges = 0.01768 SCF Done: E(RB3LYP) = -539.266003065 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0043 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 0.000453905 -0.000475406 0.000298119 2 6 0.000355467 0.000467455 0.000560102 3 6 0.000036108 -0.000481449 0.000487630 4 6 0.000492735 -0.000014630 -0.000137057 5 6 -0.000018318 0.000006601 0.000378718 6 6 -0.000072452 0.000250004 -0.000303250 7 1 -0.000066543 -0.000126386 0.000065636 8 1 -0.000000841 0.000077644 -0.000151125 9 1 -0.000357432 0.000150956 0.000093462 10 8 0.000121870 0.000312626 -0.001064219 11 6 -0.000645032 0.000272990 -0.000567415 12 1 0.000097480 -0.000169455 0.000220671 13 1 0.000072721 -0.000090529 0.000218838 14 1 0.000119007 -0.000030494 0.000080834 15 1 0.000060537 -0.000003044 -0.000004976 16 6 -0.000912886 0.001225712 0.001668198 17 8 0.000193827 -0.000721329 -0.001075494 18 6 0.001092871 -0.001327478 -0.000948552 19 6 0.000499273 -0.000196681 0.000290548 20 1 -0.000192005 0.000146204 -0.000024480 21 1 -0.000300957 -0.000108167 0.000227311 22 1 -0.000121163 0.000180121 -0.000119037 23 1 -0.000092480 0.000359896 -0.000117544 24 1 -0.000239964 0.000052275 -0.000093696 25 1 -0.000575729 0.000242563 0.000016777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668198 RMS 0.000470565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074167 RMS 0.000228352 Search for a local minimum. Step number 29 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= 3.18D-05 DEPred=-3.12D-05 R=-1.02D+00 Trust test=-1.02D+00 RLast= 3.92D-02 DXMaxT set to 7.64D-01 ITU= -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 ITU= 1 0 -1 1 1 1 0 1 0 Eigenvalues --- -0.00975 0.00263 0.00426 0.00593 0.00670 Eigenvalues --- 0.01112 0.01439 0.01702 0.01738 0.01839 Eigenvalues --- 0.02001 0.02231 0.02433 0.02817 0.02922 Eigenvalues --- 0.03877 0.04782 0.05070 0.05660 0.06080 Eigenvalues --- 0.07164 0.09378 0.09702 0.09892 0.10334 Eigenvalues --- 0.12330 0.13973 0.15403 0.15755 0.15993 Eigenvalues --- 0.15995 0.16051 0.16107 0.16157 0.16293 Eigenvalues --- 0.16508 0.17081 0.17870 0.19838 0.21465 Eigenvalues --- 0.22349 0.24025 0.26697 0.27687 0.30541 Eigenvalues --- 0.31600 0.32747 0.33575 0.34032 0.34526 Eigenvalues --- 0.34783 0.34804 0.34858 0.34890 0.35015 Eigenvalues --- 0.35097 0.35444 0.35745 0.35783 0.35881 Eigenvalues --- 0.36593 0.37890 0.39815 0.40981 0.44429 Eigenvalues --- 0.48681 0.55905 0.86308 1.31582 Use linear search instead of GDIIS. RFO step: Lambda=-9.78472464D-03 EMin=-9.74889927D-03 I= 1 Eig= -9.75D-03 Dot1= -3.55D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.55D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.40D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13491730 RMS(Int)= 0.01509430 Iteration 2 RMS(Cart)= 0.03271600 RMS(Int)= 0.00056141 Iteration 3 RMS(Cart)= 0.00093335 RMS(Int)= 0.00020968 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00020968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62121 -0.00011 0.00000 0.00248 0.00248 2.62369 R2 2.64834 -0.00005 0.00000 0.00402 0.00403 2.65236 R3 5.81038 0.00037 0.00000 0.05874 0.05874 5.86912 R4 2.04695 0.00052 0.00000 0.00101 0.00101 2.04796 R5 2.64647 -0.00047 0.00000 0.00232 0.00232 2.64879 R6 2.04631 -0.00005 0.00000 0.00082 0.00082 2.04713 R7 2.64606 -0.00008 0.00000 -0.00113 -0.00113 2.64493 R8 2.56288 -0.00107 0.00000 0.00938 0.00938 2.57226 R9 2.63180 -0.00001 0.00000 -0.00229 -0.00229 2.62951 R10 2.04287 -0.00029 0.00000 -0.00159 -0.00159 2.04128 R11 2.62664 0.00021 0.00000 -0.00406 -0.00406 2.62257 R12 2.04706 0.00004 0.00000 -0.00013 -0.00013 2.04692 R13 2.04701 -0.00009 0.00000 -0.00010 -0.00010 2.04691 R14 2.70476 -0.00026 0.00000 0.00432 0.00432 2.70908 R15 2.05300 0.00017 0.00000 0.00000 0.00000 2.05300 R16 2.06407 0.00006 0.00000 0.00230 0.00230 2.06637 R17 2.06345 0.00007 0.00000 -0.00047 -0.00047 2.06298 R18 2.11382 -0.00047 0.00000 0.00364 0.00364 2.11746 R19 2.71518 0.00004 0.00000 -0.00758 -0.00758 2.70760 R20 2.93052 -0.00011 0.00000 -0.00284 -0.00284 2.92768 R21 2.07024 0.00027 0.00000 0.00771 0.00771 2.07795 R22 2.06697 -0.00004 0.00000 0.00138 0.00138 2.06835 R23 2.05606 -0.00021 0.00000 -0.00050 -0.00050 2.05557 R24 2.05475 0.00036 0.00000 0.00086 0.00086 2.05562 R25 2.05673 0.00022 0.00000 0.00069 0.00069 2.05742 A1 2.10586 0.00003 0.00000 0.00096 0.00093 2.10679 A2 1.60315 0.00016 0.00000 0.00259 0.00259 1.60573 A3 2.08439 -0.00015 0.00000 0.00361 0.00357 2.08796 A4 1.36240 -0.00002 0.00000 -0.01400 -0.01399 1.34841 A5 2.09236 0.00012 0.00000 -0.00471 -0.00464 2.08772 A6 1.77982 -0.00005 0.00000 0.01462 0.01457 1.79439 A7 2.09397 -0.00003 0.00000 -0.00468 -0.00473 2.08924 A8 2.11528 0.00005 0.00000 0.00308 0.00309 2.11837 A9 2.07371 -0.00001 0.00000 0.00177 0.00178 2.07549 A10 2.08784 0.00028 0.00000 0.00192 0.00188 2.08971 A11 2.02485 -0.00085 0.00000 0.00624 0.00626 2.03111 A12 2.17050 0.00057 0.00000 -0.00816 -0.00814 2.16236 A13 2.09087 -0.00021 0.00000 0.00189 0.00185 2.09272 A14 2.11097 -0.00018 0.00000 0.00224 0.00227 2.11323 A15 2.08130 0.00038 0.00000 -0.00415 -0.00412 2.07717 A16 2.10924 0.00002 0.00000 -0.00095 -0.00100 2.10824 A17 2.07697 0.00015 0.00000 0.00140 0.00142 2.07838 A18 2.09697 -0.00017 0.00000 -0.00047 -0.00045 2.09652 A19 2.07853 -0.00009 0.00000 0.00082 0.00079 2.07931 A20 2.10140 0.00004 0.00000 0.00050 0.00052 2.10192 A21 2.10199 0.00005 0.00000 -0.00140 -0.00138 2.10061 A22 2.07181 0.00037 0.00000 -0.00774 -0.00774 2.06407 A23 1.84204 0.00024 0.00000 0.00270 0.00270 1.84474 A24 1.93755 0.00021 0.00000 0.00286 0.00286 1.94040 A25 1.93538 0.00015 0.00000 -0.00122 -0.00122 1.93416 A26 1.91418 -0.00033 0.00000 -0.00188 -0.00188 1.91230 A27 1.91383 -0.00014 0.00000 0.00078 0.00078 1.91461 A28 1.91940 -0.00013 0.00000 -0.00304 -0.00304 1.91636 A29 1.69048 0.00005 0.00000 -0.04439 -0.04428 1.64620 A30 1.61331 0.00056 0.00000 0.02430 0.02439 1.63769 A31 2.96753 -0.00065 0.00000 0.01232 0.01122 2.97875 A32 1.93177 -0.00015 0.00000 -0.00203 -0.00207 1.92971 A33 1.84360 0.00010 0.00000 0.01184 0.01176 1.85536 A34 1.86470 0.00019 0.00000 -0.00839 -0.00839 1.85631 A35 1.96807 -0.00009 0.00000 -0.02526 -0.02521 1.94286 A36 1.96549 0.00010 0.00000 0.01482 0.01486 1.98035 A37 1.88321 -0.00014 0.00000 0.00976 0.00985 1.89305 A38 1.93499 0.00013 0.00000 0.00491 0.00483 1.93982 A39 1.94016 0.00006 0.00000 -0.02461 -0.02462 1.91554 A40 1.85898 -0.00024 0.00000 0.00998 0.00996 1.86893 A41 1.91898 0.00001 0.00000 0.00107 0.00101 1.91999 A42 1.90465 0.00002 0.00000 0.00604 0.00595 1.91060 A43 1.90470 0.00001 0.00000 0.00335 0.00339 1.90810 D1 0.00610 -0.00020 0.00000 0.00264 0.00264 0.00873 D2 3.12486 -0.00004 0.00000 0.01164 0.01163 3.13649 D3 1.35360 -0.00013 0.00000 -0.01224 -0.01224 1.34136 D4 -1.81083 0.00003 0.00000 -0.00324 -0.00325 -1.81408 D5 -3.09926 -0.00012 0.00000 0.00695 0.00696 -3.09231 D6 0.01949 0.00004 0.00000 0.01595 0.01595 0.03545 D7 -0.00945 0.00008 0.00000 -0.01734 -0.01734 -0.02680 D8 -3.09720 0.00005 0.00000 -0.01578 -0.01579 -3.11299 D9 -1.49323 -0.00010 0.00000 -0.01158 -0.01157 -1.50479 D10 1.70221 -0.00012 0.00000 -0.01002 -0.01001 1.69220 D11 3.09574 -0.00001 0.00000 -0.02149 -0.02150 3.07425 D12 0.00799 -0.00003 0.00000 -0.01993 -0.01994 -0.01195 D13 -0.66916 0.00021 0.00000 0.15939 0.15861 -0.51056 D14 2.40915 -0.00003 0.00000 0.14180 0.14264 2.55179 D15 1.44218 0.00020 0.00000 0.16104 0.16025 1.60243 D16 -1.76270 -0.00004 0.00000 0.14345 0.14428 -1.61841 D17 -2.77441 0.00033 0.00000 0.15257 0.15171 -2.62271 D18 0.30390 0.00009 0.00000 0.13498 0.13574 0.43964 D19 -0.00492 0.00019 0.00000 0.01657 0.01655 0.01163 D20 3.13921 0.00020 0.00000 0.01684 0.01682 -3.12716 D21 -3.12422 0.00003 0.00000 0.00776 0.00776 -3.11646 D22 0.01991 0.00004 0.00000 0.00803 0.00802 0.02793 D23 0.00719 -0.00006 0.00000 -0.02097 -0.02099 -0.01380 D24 3.13767 -0.00003 0.00000 -0.02218 -0.02220 3.11548 D25 -3.13716 -0.00007 0.00000 -0.02124 -0.02126 3.12477 D26 -0.00668 -0.00004 0.00000 -0.02245 -0.02246 -0.02914 D27 -3.07618 -0.00025 0.00000 -0.00837 -0.00836 -3.08455 D28 0.06808 -0.00025 0.00000 -0.00810 -0.00810 0.05998 D29 -0.01076 -0.00006 0.00000 0.00623 0.00621 -0.00455 D30 3.12640 -0.00002 0.00000 0.00053 0.00052 3.12692 D31 -3.14143 -0.00008 0.00000 0.00738 0.00736 -3.13408 D32 -0.00427 -0.00004 0.00000 0.00168 0.00166 -0.00261 D33 0.01180 0.00005 0.00000 0.01285 0.01285 0.02464 D34 3.09953 0.00008 0.00000 0.01134 0.01135 3.11088 D35 -3.12532 0.00001 0.00000 0.01861 0.01859 -3.10672 D36 -0.03758 0.00003 0.00000 0.01711 0.01710 -0.02048 D37 3.09678 0.00006 0.00000 0.01552 0.01552 3.11230 D38 -1.11362 -0.00008 0.00000 0.01639 0.01639 -1.09723 D39 1.02555 0.00001 0.00000 0.01364 0.01364 1.03919 D40 -3.09528 0.00034 0.00000 0.24802 0.24816 -2.84712 D41 -0.95990 0.00020 0.00000 0.22365 0.22375 -0.73615 D42 1.04229 0.00017 0.00000 0.23646 0.23658 1.27887 D43 -0.32468 0.00028 0.00000 0.11072 0.11062 -0.21406 D44 1.81069 0.00014 0.00000 0.08635 0.08621 1.89691 D45 -2.47031 0.00012 0.00000 0.09917 0.09905 -2.37126 D46 -1.09307 -0.00016 0.00000 0.04752 0.04756 -1.04551 D47 1.04712 -0.00001 0.00000 0.03511 0.03517 1.08229 D48 3.12007 -0.00010 0.00000 0.03163 0.03163 -3.13149 D49 3.12922 -0.00012 0.00000 0.05038 0.05034 -3.10363 D50 -1.01378 0.00003 0.00000 0.03797 0.03795 -0.97584 D51 1.05917 -0.00007 0.00000 0.03449 0.03440 1.09357 D52 0.99291 0.00005 0.00000 0.04535 0.04538 1.03829 D53 3.13309 0.00020 0.00000 0.03294 0.03299 -3.11710 D54 -1.07714 0.00011 0.00000 0.02946 0.02945 -1.04770 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.597174 0.001800 NO RMS Displacement 0.153812 0.001200 NO Predicted change in Energy=-2.117306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294479 1.104048 -0.209868 2 6 0 0.232315 0.955018 1.169108 3 6 0 1.280909 0.317981 1.846851 4 6 0 2.388019 -0.149962 1.129685 5 6 0 2.434973 0.004383 -0.252407 6 6 0 1.391843 0.614219 -0.935037 7 1 0 1.448328 0.756243 -2.007377 8 1 0 3.304276 -0.350338 -0.792567 9 1 0 3.219026 -0.622535 1.632608 10 8 0 1.141898 0.193146 3.195147 11 6 0 2.221657 -0.387765 3.937998 12 1 0 1.910795 -0.360178 4.978609 13 1 0 2.396831 -1.423854 3.635468 14 1 0 3.136697 0.194070 3.811745 15 1 0 -0.607198 1.333018 1.739949 16 6 0 -0.464815 -1.871392 -0.674891 17 8 0 -0.008829 -2.225924 0.285278 18 6 0 -1.194693 -1.597241 -1.876985 19 6 0 -2.115879 -2.789369 -2.238168 20 1 0 -1.538821 -3.698456 -2.392392 21 1 0 -2.846652 -2.942134 -1.447022 22 1 0 -2.632346 -2.526636 -3.159897 23 1 0 -1.778201 -0.685696 -1.682748 24 1 0 -0.448879 -1.374042 -2.646353 25 1 0 -0.494563 1.637102 -0.727307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388398 0.000000 3 C 2.412683 1.401678 0.000000 4 C 2.783856 2.422725 1.399639 0.000000 5 C 2.406821 2.788569 2.416007 1.391477 0.000000 6 C 1.403571 2.426535 2.799814 2.416488 1.387805 7 H 2.164111 3.407089 3.882676 3.397851 2.149112 8 H 3.393178 3.871572 3.392225 2.138862 1.083184 9 H 3.863778 3.409391 2.164894 1.080198 2.135661 10 O 3.625188 2.347898 1.361180 2.436528 3.686910 11 C 4.810853 3.664328 2.399162 2.823268 4.214116 12 H 5.628208 4.365699 3.265664 3.884089 5.269838 13 H 5.059326 4.053035 2.734670 2.811018 4.142087 14 H 5.007958 3.999751 2.705571 2.805766 4.128648 15 H 2.160379 1.083294 2.146317 3.397496 3.871636 16 C 3.105804 3.446000 3.768301 3.789258 3.479338 17 O 3.380219 3.310241 3.251674 3.281389 3.351946 18 C 3.506263 4.222447 4.864528 4.895968 4.287065 19 C 5.008246 5.580679 6.154768 6.212407 5.697240 20 H 5.584662 6.121767 6.484892 6.357429 5.837944 21 H 5.269615 5.613552 6.206022 6.468185 6.164789 22 H 5.518228 6.250479 6.962251 7.018059 6.366889 23 H 3.109431 3.855801 4.777404 5.055114 4.502546 24 H 3.553867 4.521757 5.103331 4.879019 3.993449 25 H 1.083732 2.142423 3.393916 3.866691 3.387253 6 7 8 9 10 6 C 0.000000 7 H 1.083179 0.000000 8 H 2.146641 2.478876 0.000000 9 H 3.385404 4.276201 2.441892 0.000000 10 O 4.159109 5.241873 4.568710 2.724210 0.000000 11 C 5.043711 6.103628 4.853010 2.522832 1.433584 12 H 6.015809 7.089730 5.937033 3.602224 2.019432 13 H 5.104239 6.123249 4.645792 2.308584 2.093663 14 H 5.074739 6.085131 4.639413 2.328574 2.087922 15 H 3.415902 4.312808 4.954489 4.298337 2.544847 16 C 3.113376 3.512848 4.066140 4.522707 4.671299 17 O 3.393738 4.033967 3.956796 3.847752 3.955174 18 C 3.531004 3.541391 4.792855 5.722605 5.864441 19 C 5.058327 5.032713 6.116920 6.938248 7.002101 20 H 5.414041 5.377327 6.101223 6.949750 7.317883 21 H 5.556492 5.695511 6.706685 7.187288 6.876645 22 H 5.568579 5.362602 6.751593 7.799504 7.875831 23 H 3.506855 3.548953 5.170731 5.997320 5.752669 24 H 3.204691 2.923320 4.309370 5.685754 6.253780 25 H 2.155915 2.487834 4.287814 4.946301 4.488726 11 12 13 14 15 11 C 0.000000 12 H 1.086402 0.000000 13 H 1.093477 1.780917 0.000000 14 H 1.091682 1.780898 1.787778 0.000000 15 H 3.974284 4.438031 4.496390 4.427900 0.000000 16 C 5.540489 6.315802 5.193121 6.112849 4.014968 17 O 4.657924 5.403084 4.201700 5.309112 3.891038 18 C 6.851883 7.627158 6.581508 7.370983 4.691885 19 C 7.920034 8.613764 7.531851 8.549381 5.924155 20 H 8.073147 8.796340 7.549719 8.689277 6.577226 21 H 7.823746 8.401698 7.458619 8.561009 5.783499 22 H 8.860938 9.569166 8.525593 9.449227 6.557945 23 H 6.905100 7.621570 6.801411 7.424262 4.142621 24 H 7.173435 8.045870 6.896508 7.551315 5.156829 25 H 5.765674 6.506331 6.063284 5.989273 2.488475 16 17 18 19 20 16 C 0.000000 17 O 1.120510 0.000000 18 C 1.432798 2.544975 0.000000 19 C 2.452046 3.335403 1.549259 0.000000 20 H 2.727904 3.417476 2.190702 1.087759 0.000000 21 H 2.723201 3.401039 2.173148 1.087785 1.782181 22 H 3.361962 4.340795 2.139272 1.088738 1.777083 23 H 2.036328 3.062043 1.099602 2.201808 3.104452 24 H 2.033291 3.084446 1.094524 2.224557 2.579801 25 H 3.509011 4.022963 3.503272 4.950253 5.686050 21 22 23 24 25 21 H 0.000000 22 H 1.775529 0.000000 23 H 2.507721 2.510099 0.000000 24 H 3.105900 2.521850 1.780295 0.000000 25 H 5.198049 5.274877 2.820635 3.570968 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.067580 1.464323 1.058768 2 6 0 0.895508 0.511279 1.361782 3 6 0 1.746113 0.038286 0.353095 4 6 0 1.626771 0.540807 -0.947758 5 6 0 0.655043 1.493904 -1.236821 6 6 0 -0.206160 1.952449 -0.249872 7 1 0 -0.941277 2.715185 -0.475955 8 1 0 0.583410 1.883819 -2.244850 9 1 0 2.286483 0.209384 -1.736281 10 8 0 2.653209 -0.907465 0.721254 11 6 0 3.590433 -1.367910 -0.260971 12 1 0 4.225704 -2.084448 0.252130 13 1 0 3.080342 -1.860820 -1.093160 14 1 0 4.196684 -0.541264 -0.636317 15 1 0 1.014943 0.130576 2.368920 16 6 0 -1.904243 -0.656977 -0.272686 17 8 0 -1.055474 -1.315519 -0.591209 18 6 0 -3.113683 -0.011921 0.144528 19 6 0 -4.314766 -0.984355 0.035096 20 1 0 -4.449788 -1.327531 -0.988242 21 1 0 -4.160570 -1.834821 0.695557 22 1 0 -5.199935 -0.436438 0.353867 23 1 0 -2.950768 0.306723 1.184263 24 1 0 -3.217778 0.881245 -0.479493 25 1 0 -0.693937 1.862950 1.848230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5836872 0.5082155 0.4581133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.5785951052 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.97D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.003716 -0.000008 -0.000052 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 5.23D-15 for 1654 211. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1474 233. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -539.265868554 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0043 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 0.001194727 -0.000389217 0.000520100 2 6 0.001248478 -0.000109998 -0.000576763 3 6 -0.000075910 -0.001133560 0.003567827 4 6 0.000810846 -0.000118284 -0.000487416 5 6 0.001078882 -0.000833323 0.000918360 6 6 -0.003233086 0.001345322 -0.000590624 7 1 -0.000249572 0.000355688 0.000157633 8 1 -0.000011100 -0.000268126 -0.000114375 9 1 -0.000382546 -0.000280066 0.000526152 10 8 0.001149310 0.000485588 -0.003917057 11 6 -0.001146169 0.000085905 -0.000797547 12 1 -0.000182333 0.000138318 0.000072300 13 1 -0.000490065 0.000630010 0.000210464 14 1 0.000138586 0.000148015 0.000267644 15 1 0.000368546 0.000075987 -0.000299143 16 6 0.000614045 0.001503777 0.007407461 17 8 -0.001184755 0.000295878 -0.005475295 18 6 -0.001585895 0.001030346 -0.001348216 19 6 0.000397213 -0.001196639 0.001638110 20 1 -0.000412427 -0.000130441 -0.000550576 21 1 -0.000825286 -0.001328866 -0.000938319 22 1 0.000532251 0.000373376 0.000120538 23 1 0.003356635 -0.000969567 -0.000128265 24 1 -0.000349813 0.000481868 -0.000853410 25 1 -0.000760564 -0.000191991 0.000670417 ------------------------------------------------------------------- Cartesian Forces: Max 0.007407461 RMS 0.001514412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005269133 RMS 0.001099534 Search for a local minimum. Step number 30 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 27 29 30 28 ITU= 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 ITU= 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00313 0.00387 0.00597 0.00799 Eigenvalues --- 0.01365 0.01676 0.01733 0.01802 0.01981 Eigenvalues --- 0.02048 0.02249 0.02439 0.02839 0.03074 Eigenvalues --- 0.04601 0.04905 0.05273 0.05791 0.06121 Eigenvalues --- 0.08364 0.09577 0.09712 0.09863 0.10359 Eigenvalues --- 0.13223 0.14397 0.15354 0.15938 0.15994 Eigenvalues --- 0.16031 0.16109 0.16148 0.16269 0.16373 Eigenvalues --- 0.17008 0.17617 0.18465 0.20220 0.21689 Eigenvalues --- 0.22390 0.24168 0.26529 0.28132 0.30556 Eigenvalues --- 0.32307 0.33530 0.33798 0.34227 0.34598 Eigenvalues --- 0.34801 0.34809 0.34866 0.34949 0.35026 Eigenvalues --- 0.35141 0.35482 0.35786 0.35843 0.36224 Eigenvalues --- 0.38192 0.39672 0.40795 0.43305 0.46004 Eigenvalues --- 0.49374 0.56543 0.88650 1.32854 RFO step: Lambda=-9.94170933D-05 EMin= 1.70918040D-03 Quartic linear search produced a step of -0.70575. Iteration 1 RMS(Cart)= 0.08210903 RMS(Int)= 0.00482616 Iteration 2 RMS(Cart)= 0.00700871 RMS(Int)= 0.00005031 Iteration 3 RMS(Cart)= 0.00004020 RMS(Int)= 0.00004557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 -0.00214 -0.00183 -0.00101 -0.00285 2.62084 R2 2.65236 -0.00200 -0.00278 -0.00036 -0.00314 2.64922 R3 5.86912 -0.00019 -0.02700 0.03001 0.00301 5.87213 R4 2.04796 0.00014 -0.00066 0.00161 0.00095 2.04890 R5 2.64879 -0.00135 -0.00164 -0.00039 -0.00203 2.64676 R6 2.04713 -0.00041 -0.00058 -0.00025 -0.00083 2.04630 R7 2.64493 0.00014 0.00074 -0.00096 -0.00022 2.64471 R8 2.57226 -0.00421 -0.00658 -0.00076 -0.00734 2.56492 R9 2.62951 0.00068 0.00164 0.00039 0.00204 2.63155 R10 2.04128 0.00007 0.00112 -0.00065 0.00047 2.04175 R11 2.62257 0.00267 0.00294 0.00085 0.00380 2.62637 R12 2.04692 0.00013 0.00011 0.00021 0.00032 2.04724 R13 2.04691 -0.00012 0.00007 -0.00018 -0.00011 2.04680 R14 2.70908 -0.00178 -0.00305 -0.00125 -0.00430 2.70478 R15 2.05300 0.00012 0.00001 0.00041 0.00041 2.05341 R16 2.06637 -0.00073 -0.00163 -0.00015 -0.00178 2.06459 R17 2.06298 0.00016 0.00033 -0.00003 0.00030 2.06328 R18 2.11746 -0.00527 -0.00267 -0.00111 -0.00378 2.11368 R19 2.70760 0.00084 0.00529 -0.00088 0.00441 2.71200 R20 2.92768 0.00187 0.00174 0.00026 0.00200 2.92967 R21 2.07795 -0.00261 -0.00540 -0.00007 -0.00547 2.07248 R22 2.06835 0.00046 -0.00084 0.00129 0.00045 2.06880 R23 2.05557 -0.00003 0.00028 -0.00078 -0.00050 2.05506 R24 2.05562 0.00006 -0.00056 0.00141 0.00085 2.05647 R25 2.05742 -0.00026 -0.00044 0.00060 0.00016 2.05758 A1 2.10679 0.00008 -0.00083 -0.00174 -0.00257 2.10422 A2 1.60573 0.00119 -0.00271 0.00195 -0.00076 1.60497 A3 2.08796 -0.00056 -0.00259 -0.00158 -0.00414 2.08383 A4 1.34841 -0.00172 0.00810 -0.00590 0.00220 1.35061 A5 2.08772 0.00048 0.00352 0.00315 0.00664 2.09437 A6 1.79439 0.00039 -0.00783 0.00821 0.00039 1.79478 A7 2.08924 0.00123 0.00351 0.00195 0.00547 2.09471 A8 2.11837 -0.00074 -0.00224 -0.00074 -0.00297 2.11540 A9 2.07549 -0.00049 -0.00136 -0.00114 -0.00250 2.07300 A10 2.08971 0.00024 -0.00131 0.00030 -0.00099 2.08872 A11 2.03111 -0.00317 -0.00449 -0.00348 -0.00798 2.02313 A12 2.16236 0.00293 0.00580 0.00318 0.00897 2.17133 A13 2.09272 -0.00110 -0.00142 -0.00186 -0.00326 2.08946 A14 2.11323 -0.00006 -0.00147 -0.00032 -0.00180 2.11143 A15 2.07717 0.00116 0.00290 0.00221 0.00509 2.08227 A16 2.10824 -0.00018 0.00079 0.00128 0.00207 2.11031 A17 2.07838 0.00011 -0.00111 -0.00048 -0.00160 2.07679 A18 2.09652 0.00006 0.00035 -0.00077 -0.00043 2.09609 A19 2.07931 -0.00026 -0.00054 0.00001 -0.00053 2.07878 A20 2.10192 -0.00027 -0.00039 -0.00046 -0.00085 2.10107 A21 2.10061 0.00054 0.00097 0.00054 0.00151 2.10213 A22 2.06407 0.00268 0.00549 0.00234 0.00782 2.07190 A23 1.84474 -0.00040 -0.00191 -0.00026 -0.00217 1.84257 A24 1.94040 -0.00034 -0.00202 -0.00055 -0.00257 1.93783 A25 1.93416 0.00042 0.00089 0.00157 0.00246 1.93662 A26 1.91230 0.00007 0.00131 -0.00171 -0.00040 1.91190 A27 1.91461 -0.00009 -0.00057 0.00007 -0.00049 1.91412 A28 1.91636 0.00033 0.00216 0.00078 0.00294 1.91930 A29 1.64620 0.00018 0.02852 -0.00799 0.02059 1.66679 A30 1.63769 0.00002 -0.01569 0.00810 -0.00753 1.63016 A31 2.97875 -0.00017 -0.00670 -0.00122 -0.00766 2.97108 A32 1.92971 0.00052 0.00153 0.00116 0.00268 1.93239 A33 1.85536 -0.00152 -0.00778 0.00243 -0.00535 1.85000 A34 1.85631 0.00060 0.00547 -0.00024 0.00524 1.86155 A35 1.94286 0.00203 0.01790 0.00003 0.01792 1.96078 A36 1.98035 -0.00107 -0.01050 0.00151 -0.00901 1.97135 A37 1.89305 -0.00068 -0.00719 -0.00490 -0.01211 1.88094 A38 1.93982 0.00042 -0.00353 0.00290 -0.00065 1.93917 A39 1.91554 0.00287 0.01739 0.00210 0.01948 1.93502 A40 1.86893 -0.00152 -0.00713 -0.00417 -0.01127 1.85766 A41 1.91999 -0.00114 -0.00059 0.00109 0.00046 1.92045 A42 1.91060 -0.00010 -0.00417 -0.00111 -0.00527 1.90533 A43 1.90810 -0.00056 -0.00235 -0.00101 -0.00333 1.90476 D1 0.00873 0.00006 -0.00212 -0.01137 -0.01350 -0.00477 D2 3.13649 0.00016 -0.00802 -0.00531 -0.01332 3.12316 D3 1.34136 -0.00125 0.00579 -0.01689 -0.01111 1.33025 D4 -1.81408 -0.00114 -0.00011 -0.01083 -0.01093 -1.82501 D5 -3.09231 -0.00019 -0.00545 -0.00645 -0.01193 -3.10423 D6 0.03545 -0.00008 -0.01135 -0.00039 -0.01175 0.02369 D7 -0.02680 0.00025 0.01233 0.00389 0.01620 -0.01059 D8 -3.11299 0.00008 0.01130 0.00197 0.01326 -3.09973 D9 -1.50479 -0.00008 0.01035 0.00470 0.01504 -1.48976 D10 1.69220 -0.00026 0.00932 0.00278 0.01210 1.70429 D11 3.07425 0.00047 0.01553 -0.00114 0.01437 3.08862 D12 -0.01195 0.00030 0.01450 -0.00306 0.01143 -0.00052 D13 -0.51056 0.00023 -0.10531 0.03430 -0.07086 -0.58142 D14 2.55179 0.00024 -0.09378 0.03199 -0.06197 2.48982 D15 1.60243 0.00019 -0.10628 0.03260 -0.07353 1.52889 D16 -1.61841 0.00020 -0.09475 0.03029 -0.06464 -1.68305 D17 -2.62271 0.00039 -0.10053 0.03393 -0.06641 -2.68912 D18 0.43964 0.00041 -0.08900 0.03162 -0.05751 0.38212 D19 0.01163 -0.00030 -0.01139 0.01103 -0.00036 0.01127 D20 -3.12716 -0.00024 -0.01174 0.01109 -0.00063 -3.12779 D21 -3.11646 -0.00039 -0.00562 0.00511 -0.00052 -3.11698 D22 0.02793 -0.00034 -0.00597 0.00518 -0.00080 0.02714 D23 -0.01380 0.00027 0.01466 -0.00327 0.01141 -0.00239 D24 3.11548 0.00033 0.01583 -0.00026 0.01558 3.13105 D25 3.12477 0.00019 0.01502 -0.00336 0.01168 3.13645 D26 -0.02914 0.00026 0.01618 -0.00034 0.01584 -0.01329 D27 -3.08455 -0.00014 0.00402 -0.01085 -0.00684 -3.09138 D28 0.05998 -0.00008 0.00367 -0.01078 -0.00710 0.05287 D29 -0.00455 0.00005 -0.00441 -0.00428 -0.00868 -0.01323 D30 3.12692 0.00004 -0.00021 -0.00024 -0.00045 3.12647 D31 -3.13408 -0.00001 -0.00552 -0.00722 -0.01273 3.13638 D32 -0.00261 -0.00002 -0.00132 -0.00318 -0.00450 -0.00711 D33 0.02464 -0.00030 -0.00901 0.00403 -0.00500 0.01964 D34 3.11088 -0.00015 -0.00802 0.00591 -0.00213 3.10875 D35 -3.10672 -0.00029 -0.01325 -0.00006 -0.01331 -3.12003 D36 -0.02048 -0.00014 -0.01226 0.00183 -0.01044 -0.03092 D37 3.11230 0.00004 -0.01070 -0.00048 -0.01118 3.10112 D38 -1.09723 -0.00031 -0.01134 -0.00297 -0.01431 -1.11154 D39 1.03919 0.00016 -0.00936 -0.00124 -0.01061 1.02858 D40 -2.84712 -0.00126 -0.16905 0.03522 -0.13385 -2.98097 D41 -0.73615 0.00056 -0.15132 0.03741 -0.11393 -0.85008 D42 1.27887 -0.00064 -0.16061 0.03284 -0.12780 1.15106 D43 -0.21406 -0.00056 -0.07318 0.02281 -0.05035 -0.26441 D44 1.89691 0.00126 -0.05545 0.02500 -0.03043 1.86648 D45 -2.37126 0.00006 -0.06475 0.02042 -0.04430 -2.41556 D46 -1.04551 -0.00080 -0.03481 -0.01218 -0.04700 -1.09251 D47 1.08229 -0.00001 -0.02597 -0.00745 -0.03340 1.04889 D48 -3.13149 0.00002 -0.02347 -0.00992 -0.03338 3.11831 D49 -3.10363 -0.00053 -0.03755 -0.01597 -0.05353 3.12602 D50 -0.97584 0.00027 -0.02871 -0.01124 -0.03993 -1.01577 D51 1.09357 0.00029 -0.02620 -0.01371 -0.03992 1.05365 D52 1.03829 -0.00039 -0.03381 -0.01065 -0.04448 0.99381 D53 -3.11710 0.00041 -0.02497 -0.00592 -0.03088 3.13521 D54 -1.04770 0.00043 -0.02247 -0.00838 -0.03086 -1.07856 Item Value Threshold Converged? Maximum Force 0.005269 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.375120 0.001800 NO RMS Displacement 0.083931 0.001200 NO Predicted change in Energy=-3.942007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327796 1.112679 -0.232085 2 6 0 0.266849 0.978604 1.146963 3 6 0 1.298101 0.325456 1.833705 4 6 0 2.393803 -0.177567 1.123023 5 6 0 2.447523 -0.026773 -0.260300 6 6 0 1.419015 0.603901 -0.950230 7 1 0 1.482589 0.744101 -2.022356 8 1 0 3.307854 -0.408091 -0.797033 9 1 0 3.205558 -0.676385 1.632535 10 8 0 1.145556 0.226750 3.178784 11 6 0 2.192970 -0.374017 3.947322 12 1 0 1.871388 -0.304785 4.982954 13 1 0 2.326163 -1.423748 3.675379 14 1 0 3.132418 0.166941 3.817249 15 1 0 -0.562752 1.382436 1.713758 16 6 0 -0.469729 -1.859546 -0.663074 17 8 0 0.043791 -2.242379 0.253879 18 6 0 -1.270157 -1.566373 -1.817614 19 6 0 -2.081972 -2.813268 -2.253151 20 1 0 -1.422740 -3.627035 -2.546132 21 1 0 -2.746941 -3.140639 -1.456343 22 1 0 -2.677396 -2.508549 -3.112311 23 1 0 -1.915982 -0.727108 -1.532457 24 1 0 -0.583989 -1.211417 -2.593300 25 1 0 -0.458544 1.650518 -0.749735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386890 0.000000 3 C 2.414271 1.400606 0.000000 4 C 2.787372 2.420999 1.399522 0.000000 5 C 2.406738 2.783255 2.414558 1.392554 0.000000 6 C 1.401908 2.422004 2.800437 2.420596 1.389814 7 H 2.162052 3.402587 3.883105 3.401939 2.151787 8 H 3.393031 3.866491 3.390867 2.138983 1.083355 9 H 3.867696 3.407459 2.163919 1.080448 2.139962 10 O 3.617682 2.337885 1.357295 2.438800 3.686012 11 C 4.812129 3.658078 2.399465 2.838238 4.229593 12 H 5.620366 4.351604 3.262458 3.897201 5.282133 13 H 5.069044 4.050303 2.740144 2.841138 4.178018 14 H 5.015719 4.000089 2.706343 2.814799 4.139204 15 H 2.156885 1.082856 2.143448 3.394672 3.865816 16 C 3.107398 3.445849 3.759437 3.770811 3.468665 17 O 3.401946 3.349938 3.265413 3.246755 3.309262 18 C 3.499240 4.198572 4.848412 4.899054 4.314712 19 C 5.030383 5.608567 6.162700 6.195001 5.679113 20 H 5.557345 6.140486 6.496779 6.318824 5.758980 21 H 5.389205 5.729598 6.261038 6.469944 6.173260 22 H 5.517262 6.242614 6.949766 7.006326 6.368514 23 H 3.179673 3.854023 4.771715 5.091936 4.598807 24 H 3.436293 4.416976 5.050011 4.873105 4.004539 25 H 1.084234 2.138955 3.393487 3.871047 3.390881 6 7 8 9 10 6 C 0.000000 7 H 1.083121 0.000000 8 H 2.148328 2.482047 0.000000 9 H 3.391393 4.283063 2.446477 0.000000 10 O 4.155211 5.237661 4.570085 2.729496 0.000000 11 C 5.053845 6.114891 4.873709 2.544603 1.431310 12 H 6.019388 7.094061 5.956707 3.625384 2.016034 13 H 5.131329 6.154297 4.690176 2.346295 2.089159 14 H 5.084835 6.095575 4.653283 2.342973 2.087783 15 H 3.410330 4.306906 4.948905 4.294823 2.529866 16 C 3.117432 3.526779 4.049049 4.491929 4.660649 17 O 3.382666 4.021249 3.888847 3.788113 3.983159 18 C 3.562877 3.599697 4.831293 5.720807 5.832233 19 C 5.062762 5.041253 6.079093 6.900927 7.011744 20 H 5.340720 5.274666 5.983265 6.898459 7.363591 21 H 5.624315 5.770658 6.675481 7.144646 6.926416 22 H 5.580549 5.391958 6.752455 7.776859 7.853324 23 H 3.637688 3.735604 5.284986 6.020790 5.699004 24 H 3.163398 2.901857 4.361003 5.701281 6.194885 25 H 2.158896 2.491817 4.292536 4.951296 4.475881 11 12 13 14 15 11 C 0.000000 12 H 1.086619 0.000000 13 H 1.092533 1.780071 0.000000 14 H 1.091842 1.780896 1.788985 0.000000 15 H 3.958275 4.411280 4.479783 4.422260 0.000000 16 C 5.527433 6.306802 5.179682 6.095524 4.020999 17 O 4.663825 5.427572 4.193571 5.295474 3.954545 18 C 6.830040 7.596620 6.567102 7.357902 4.654727 19 C 7.916498 8.618745 7.517306 8.539395 5.970622 20 H 8.112979 8.864297 7.590517 8.696916 6.631820 21 H 7.826654 8.416388 7.417458 8.562577 5.939565 22 H 8.838276 9.543654 8.502067 9.430323 6.549995 23 H 6.858290 7.548053 6.752974 7.409792 4.101136 24 H 7.154892 8.015640 6.914507 7.537021 5.027850 25 H 5.761217 6.489647 6.065257 5.996112 2.480228 16 17 18 19 20 16 C 0.000000 17 O 1.118511 0.000000 18 C 1.435130 2.544509 0.000000 19 C 2.457083 3.336163 1.550317 0.000000 20 H 2.752845 3.450804 2.190969 1.087493 0.000000 21 H 2.730599 3.394101 2.188543 1.088237 1.782619 22 H 3.360619 4.336697 2.131727 1.088825 1.773620 23 H 2.032213 3.054137 1.096709 2.213372 3.111334 24 H 2.039337 3.092478 1.094764 2.219364 2.557525 25 H 3.511152 4.051448 3.485322 4.982084 5.657674 21 22 23 24 25 21 H 0.000000 22 H 1.773867 0.000000 23 H 2.553707 2.499845 0.000000 24 H 3.113347 2.516799 1.770352 0.000000 25 H 5.356420 5.272846 2.896529 3.406631 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.057379 1.496284 1.029315 2 6 0 0.909639 0.553436 1.344554 3 6 0 1.748161 0.047924 0.343037 4 6 0 1.613423 0.508998 -0.971466 5 6 0 0.645361 1.463751 -1.272312 6 6 0 -0.202300 1.956086 -0.287092 7 1 0 -0.932288 2.720668 -0.523066 8 1 0 0.560726 1.822812 -2.290923 9 1 0 2.255431 0.140613 -1.758541 10 8 0 2.653001 -0.882390 0.740569 11 6 0 3.581499 -1.393525 -0.221347 12 1 0 4.221370 -2.079659 0.326855 13 1 0 3.063745 -1.933647 -1.017480 14 1 0 4.184736 -0.589409 -0.647520 15 1 0 1.041858 0.203597 2.360776 16 6 0 -1.897013 -0.660111 -0.244119 17 8 0 -1.063229 -1.296979 -0.631765 18 6 0 -3.098363 -0.048894 0.248598 19 6 0 -4.320359 -0.973545 0.013588 20 1 0 -4.485345 -1.142278 -1.047991 21 1 0 -4.191218 -1.924559 0.526574 22 1 0 -5.182692 -0.456711 0.431683 23 1 0 -2.922828 0.147602 1.313185 24 1 0 -3.189995 0.916874 -0.258752 25 1 0 -0.677693 1.906629 1.818232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5750876 0.5082408 0.4590885 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.6248419339 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.98D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999976 0.006870 -0.000745 0.000349 Ang= 0.79 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 0.006353 -0.001128 0.000626 Ang= 0.74 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= 11678187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 5.26D-15 for 1955 1211. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1958 105. Error on total polarization charges = 0.01798 SCF Done: E(RB3LYP) = -539.266149871 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0043 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 0.000644520 0.000461949 0.000739806 2 6 0.000020423 0.000035124 -0.000013916 3 6 -0.000437863 -0.000227003 0.001508726 4 6 0.000298216 -0.000054186 -0.000421116 5 6 0.000367387 -0.000698688 0.000358954 6 6 -0.001118262 -0.000063800 -0.000594074 7 1 0.000110388 -0.000060232 -0.000033981 8 1 -0.000040463 0.000036164 -0.000122021 9 1 -0.000036230 -0.000046780 0.000255494 10 8 0.000530662 0.000425002 -0.001630299 11 6 -0.000706447 0.000114579 -0.000390598 12 1 0.000111342 0.000000316 0.000087251 13 1 0.000075119 0.000027500 -0.000000679 14 1 0.000097143 0.000025563 0.000118516 15 1 -0.000009505 -0.000084706 -0.000037559 16 6 -0.001394642 0.001763241 0.002095196 17 8 0.000648112 -0.000602690 -0.001122115 18 6 0.000867168 -0.000164694 -0.001231294 19 6 -0.000456369 -0.000061582 0.000503378 20 1 0.000131856 -0.000148022 -0.000069570 21 1 0.000035091 -0.000239901 -0.000544362 22 1 0.000051431 -0.000065826 -0.000017493 23 1 0.000641843 -0.000201455 0.000224074 24 1 -0.000429790 0.000110198 0.000227747 25 1 -0.000001127 -0.000280071 0.000109937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095196 RMS 0.000586167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001847438 RMS 0.000333535 Search for a local minimum. Step number 31 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 27 29 30 28 31 DE= -1.15D-04 DEPred=-3.94D-05 R= 2.92D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.2841D+00 8.2810D-01 Trust test= 2.92D+00 RLast= 2.76D-01 DXMaxT set to 8.28D-01 ITU= 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 ITU= 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00307 0.00356 0.00572 0.00889 Eigenvalues --- 0.01109 0.01370 0.01616 0.01790 0.01810 Eigenvalues --- 0.02019 0.02252 0.02501 0.02828 0.02968 Eigenvalues --- 0.03796 0.04811 0.04929 0.05535 0.06151 Eigenvalues --- 0.07449 0.09473 0.09661 0.09932 0.10290 Eigenvalues --- 0.13116 0.13564 0.15285 0.15906 0.16005 Eigenvalues --- 0.16025 0.16103 0.16117 0.16162 0.16299 Eigenvalues --- 0.16722 0.17024 0.17659 0.20041 0.21503 Eigenvalues --- 0.22252 0.24245 0.26468 0.27820 0.29372 Eigenvalues --- 0.30753 0.33236 0.33545 0.33924 0.34419 Eigenvalues --- 0.34729 0.34786 0.34851 0.34892 0.34920 Eigenvalues --- 0.35098 0.35243 0.35682 0.35842 0.35972 Eigenvalues --- 0.37001 0.39284 0.40604 0.41577 0.43982 Eigenvalues --- 0.48616 0.55273 0.84259 1.23448 RFO step: Lambda=-1.16286117D-04 EMin= 2.49213977D-03 Quartic linear search produced a step of -0.21391. Iteration 1 RMS(Cart)= 0.02661024 RMS(Int)= 0.00055660 Iteration 2 RMS(Cart)= 0.00053057 RMS(Int)= 0.00006937 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00006937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62084 -0.00052 0.00005 -0.00102 -0.00096 2.61989 R2 2.64922 -0.00011 -0.00017 0.00047 0.00031 2.64953 R3 5.87213 -0.00037 -0.00883 0.00302 -0.00581 5.86632 R4 2.04890 -0.00018 -0.00040 0.00042 0.00001 2.04892 R5 2.64676 -0.00043 -0.00006 -0.00070 -0.00076 2.64600 R6 2.04630 -0.00003 0.00000 0.00007 0.00007 2.04637 R7 2.64471 0.00031 0.00027 0.00055 0.00082 2.64553 R8 2.56492 -0.00185 -0.00042 -0.00344 -0.00386 2.56105 R9 2.63155 0.00002 0.00006 -0.00011 -0.00006 2.63149 R10 2.04175 0.00011 0.00024 -0.00007 0.00017 2.04192 R11 2.62637 0.00065 0.00008 0.00120 0.00127 2.62764 R12 2.04724 0.00000 -0.00003 0.00002 -0.00002 2.04723 R13 2.04680 0.00003 0.00004 0.00003 0.00007 2.04687 R14 2.70478 -0.00047 -0.00001 -0.00087 -0.00087 2.70391 R15 2.05341 0.00005 -0.00009 0.00029 0.00020 2.05362 R16 2.06459 -0.00001 -0.00011 -0.00009 -0.00020 2.06439 R17 2.06328 0.00008 0.00004 0.00012 0.00016 2.06344 R18 2.11368 -0.00041 -0.00000 -0.00020 -0.00020 2.11348 R19 2.71200 0.00008 0.00066 0.00251 0.00317 2.71518 R20 2.92967 0.00058 0.00010 -0.00076 -0.00066 2.92902 R21 2.07248 -0.00048 -0.00047 0.00012 -0.00035 2.07213 R22 2.06880 -0.00039 -0.00035 -0.00146 -0.00181 2.06699 R23 2.05506 0.00023 0.00019 -0.00017 0.00002 2.05509 R24 2.05647 -0.00037 -0.00035 0.00044 0.00009 2.05655 R25 2.05758 -0.00004 -0.00017 0.00088 0.00071 2.05829 A1 2.10422 0.00026 0.00030 -0.00059 -0.00031 2.10391 A2 1.60497 0.00077 -0.00066 -0.00154 -0.00218 1.60279 A3 2.08383 -0.00018 0.00010 -0.00052 -0.00043 2.08340 A4 1.35061 -0.00115 0.00198 -0.01178 -0.00979 1.34082 A5 2.09437 -0.00007 -0.00035 0.00150 0.00112 2.09549 A6 1.79478 0.00013 -0.00246 0.00408 0.00162 1.79641 A7 2.09471 -0.00004 -0.00011 0.00146 0.00137 2.09608 A8 2.11540 0.00002 -0.00004 -0.00041 -0.00046 2.11495 A9 2.07300 0.00002 0.00012 -0.00101 -0.00090 2.07210 A10 2.08872 0.00024 -0.00018 -0.00024 -0.00042 2.08830 A11 2.02313 -0.00057 0.00035 -0.00175 -0.00140 2.02173 A12 2.17133 0.00033 -0.00016 0.00199 0.00183 2.17316 A13 2.08946 -0.00016 0.00027 -0.00084 -0.00058 2.08888 A14 2.11143 -0.00016 -0.00006 -0.00052 -0.00058 2.11085 A15 2.08227 0.00032 -0.00021 0.00140 0.00118 2.08345 A16 2.11031 -0.00019 -0.00021 0.00091 0.00071 2.11102 A17 2.07679 0.00024 0.00001 0.00031 0.00031 2.07710 A18 2.09609 -0.00005 0.00020 -0.00122 -0.00102 2.09507 A19 2.07878 -0.00011 -0.00005 -0.00069 -0.00073 2.07805 A20 2.10107 0.00016 0.00006 0.00113 0.00119 2.10226 A21 2.10213 -0.00005 -0.00003 -0.00040 -0.00044 2.10169 A22 2.07190 0.00015 -0.00001 0.00216 0.00215 2.07405 A23 1.84257 0.00015 -0.00012 0.00078 0.00066 1.84323 A24 1.93783 0.00006 -0.00006 0.00015 0.00008 1.93791 A25 1.93662 0.00008 -0.00026 0.00054 0.00028 1.93690 A26 1.91190 -0.00004 0.00048 -0.00068 -0.00020 1.91170 A27 1.91412 -0.00017 -0.00007 -0.00103 -0.00110 1.91302 A28 1.91930 -0.00008 0.00003 0.00023 0.00025 1.91955 A29 1.66679 0.00008 0.00424 0.00358 0.00798 1.67477 A30 1.63016 -0.00007 -0.00314 0.01362 0.01064 1.64080 A31 2.97108 0.00005 -0.00039 -0.01660 -0.01716 2.95392 A32 1.93239 0.00027 -0.00011 0.00111 0.00100 1.93338 A33 1.85000 -0.00053 -0.00121 -0.00107 -0.00229 1.84772 A34 1.86155 0.00010 0.00054 0.00104 0.00157 1.86312 A35 1.96078 0.00052 0.00159 0.00064 0.00224 1.96301 A36 1.97135 -0.00030 -0.00126 0.00177 0.00051 1.97186 A37 1.88094 -0.00010 0.00041 -0.00372 -0.00331 1.87763 A38 1.93917 -0.00021 -0.00093 -0.00038 -0.00131 1.93786 A39 1.93502 0.00078 0.00111 0.00521 0.00632 1.94134 A40 1.85766 -0.00004 0.00025 -0.00185 -0.00160 1.85606 A41 1.92045 -0.00026 -0.00028 0.00021 -0.00007 1.92038 A42 1.90533 -0.00004 -0.00014 -0.00172 -0.00186 1.90347 A43 1.90476 -0.00024 0.00000 -0.00168 -0.00168 1.90309 D1 -0.00477 0.00029 0.00224 0.00235 0.00459 -0.00017 D2 3.12316 0.00031 0.00042 0.00607 0.00649 3.12965 D3 1.33025 -0.00062 0.00413 -0.01224 -0.00811 1.32214 D4 -1.82501 -0.00060 0.00231 -0.00852 -0.00621 -1.83122 D5 -3.10423 -0.00004 0.00090 -0.00850 -0.00760 -3.11183 D6 0.02369 -0.00002 -0.00093 -0.00478 -0.00570 0.01799 D7 -0.01059 -0.00009 0.00027 -0.00210 -0.00183 -0.01242 D8 -3.09973 -0.00009 0.00059 -0.00302 -0.00243 -3.10216 D9 -1.48976 -0.00023 -0.00008 0.00680 0.00672 -1.48303 D10 1.70429 -0.00024 0.00024 0.00588 0.00612 1.71041 D11 3.08862 0.00024 0.00163 0.00878 0.01042 3.09904 D12 -0.00052 0.00024 0.00195 0.00786 0.00981 0.00929 D13 -0.58142 0.00001 -0.01676 0.04590 0.02884 -0.55258 D14 2.48982 0.00015 -0.01517 0.04363 0.02872 2.51855 D15 1.52889 0.00020 -0.01648 0.04678 0.03002 1.55892 D16 -1.68305 0.00034 -0.01489 0.04450 0.02991 -1.65314 D17 -2.68912 -0.00005 -0.01627 0.04617 0.02963 -2.65949 D18 0.38212 0.00009 -0.01467 0.04389 0.02951 0.41163 D19 0.01127 -0.00026 -0.00338 -0.00014 -0.00351 0.00776 D20 -3.12779 -0.00023 -0.00342 0.00002 -0.00340 -3.13119 D21 -3.11698 -0.00028 -0.00159 -0.00377 -0.00537 -3.12235 D22 0.02714 -0.00024 -0.00164 -0.00361 -0.00525 0.02189 D23 -0.00239 0.00004 0.00200 -0.00228 -0.00028 -0.00267 D24 3.13105 0.00008 0.00146 0.00199 0.00345 3.13450 D25 3.13645 -0.00000 0.00206 -0.00247 -0.00041 3.13604 D26 -0.01329 0.00004 0.00152 0.00180 0.00332 -0.00998 D27 -3.09138 -0.00005 0.00268 -0.01593 -0.01325 -3.10463 D28 0.05287 -0.00001 0.00263 -0.01575 -0.01312 0.03975 D29 -0.01323 0.00017 0.00052 0.00255 0.00306 -0.01016 D30 3.12647 0.00001 0.00003 0.00172 0.00176 3.12822 D31 3.13638 0.00013 0.00105 -0.00164 -0.00060 3.13578 D32 -0.00711 -0.00003 0.00056 -0.00247 -0.00191 -0.00902 D33 0.01964 -0.00014 -0.00166 -0.00036 -0.00202 0.01762 D34 3.10875 -0.00013 -0.00198 0.00061 -0.00137 3.10738 D35 -3.12003 0.00001 -0.00117 0.00047 -0.00070 -3.12073 D36 -0.03092 0.00002 -0.00148 0.00144 -0.00005 -0.03097 D37 3.10112 0.00002 -0.00085 0.01315 0.01230 3.11342 D38 -1.11154 0.00010 -0.00038 0.01288 0.01250 -1.09904 D39 1.02858 0.00009 -0.00057 0.01364 0.01308 1.04166 D40 -2.98097 -0.00080 -0.02261 -0.00038 -0.02294 -3.00391 D41 -0.85008 -0.00035 -0.02149 0.00036 -0.02108 -0.87117 D42 1.15106 -0.00066 -0.02134 -0.00390 -0.02519 1.12587 D43 -0.26441 -0.00002 -0.01141 0.02880 0.01734 -0.24707 D44 1.86648 0.00043 -0.01030 0.02954 0.01919 1.88567 D45 -2.41556 0.00011 -0.01015 0.02528 0.01508 -2.40048 D46 -1.09251 -0.00016 -0.00050 -0.01245 -0.01294 -1.10545 D47 1.04889 -0.00009 -0.00073 -0.00877 -0.00950 1.03939 D48 3.11831 0.00002 0.00003 -0.00906 -0.00903 3.10928 D49 3.12602 -0.00001 0.00007 -0.01225 -0.01218 3.11384 D50 -1.01577 0.00006 -0.00016 -0.00858 -0.00874 -1.02450 D51 1.05365 0.00018 0.00060 -0.00886 -0.00827 1.04538 D52 0.99381 -0.00005 -0.00073 -0.00915 -0.00988 0.98393 D53 3.13521 0.00003 -0.00096 -0.00548 -0.00644 3.12877 D54 -1.07856 0.00014 -0.00021 -0.00576 -0.00597 -1.08453 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.092652 0.001800 NO RMS Displacement 0.026710 0.001200 NO Predicted change in Energy=-6.335784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326340 1.132080 -0.225224 2 6 0 0.276141 1.000584 1.153997 3 6 0 1.303722 0.335334 1.833766 4 6 0 2.385052 -0.187205 1.114352 5 6 0 2.426441 -0.043060 -0.270072 6 6 0 1.401836 0.603130 -0.952771 7 1 0 1.457945 0.738320 -2.025995 8 1 0 3.274456 -0.440618 -0.814549 9 1 0 3.192520 -0.698632 1.618338 10 8 0 1.161048 0.245923 3.178517 11 6 0 2.196208 -0.380699 3.942137 12 1 0 1.878765 -0.309256 4.979009 13 1 0 2.306090 -1.431764 3.665394 14 1 0 3.147047 0.140460 3.813283 15 1 0 -0.544053 1.414649 1.727138 16 6 0 -0.489192 -1.834687 -0.637562 17 8 0 0.000808 -2.219908 0.291057 18 6 0 -1.269744 -1.561962 -1.812629 19 6 0 -2.052637 -2.823501 -2.257603 20 1 0 -1.373711 -3.623728 -2.542842 21 1 0 -2.725083 -3.166835 -1.473833 22 1 0 -2.640268 -2.529067 -3.126142 23 1 0 -1.932270 -0.729901 -1.545982 24 1 0 -0.574788 -1.199494 -2.575559 25 1 0 -0.461499 1.673543 -0.736797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386384 0.000000 3 C 2.414439 1.400202 0.000000 4 C 2.788058 2.420727 1.399956 0.000000 5 C 2.406946 2.782257 2.414500 1.392523 0.000000 6 C 1.402071 2.421494 2.801094 2.421640 1.390488 7 H 2.162951 3.402616 3.883805 3.402632 2.152164 8 H 3.392944 3.865505 3.391086 2.139139 1.083345 9 H 3.868490 3.407082 2.164036 1.080539 2.140734 10 O 3.614894 2.334792 1.355251 2.438557 3.684765 11 C 4.811632 3.656272 2.398847 2.840682 4.231987 12 H 5.618853 4.349114 3.261705 3.899589 5.284284 13 H 5.062570 4.042787 2.735368 2.839538 4.175030 14 H 5.024862 4.006709 2.711883 2.823514 4.150511 15 H 2.156188 1.082894 2.142561 3.394275 3.864920 16 C 3.104323 3.440085 3.745797 3.747623 3.441787 17 O 3.407101 3.345452 3.256808 3.239493 3.307148 18 C 3.510726 4.213938 4.849604 4.880031 4.283495 19 C 5.043483 5.629019 6.163010 6.165486 5.634118 20 H 5.556909 6.145966 6.480549 6.270012 5.694543 21 H 5.417645 5.768901 6.279862 6.456808 6.143713 22 H 5.533542 6.267653 6.954174 6.979968 6.325260 23 H 3.211338 3.893783 4.798861 5.100114 4.593263 24 H 3.431085 4.412937 5.032558 4.837439 3.957270 25 H 1.084241 2.138244 3.393317 3.871948 3.391866 6 7 8 9 10 6 C 0.000000 7 H 1.083159 0.000000 8 H 2.148307 2.481372 0.000000 9 H 3.392895 4.284244 2.447902 0.000000 10 O 4.153687 5.236177 4.569727 2.730059 0.000000 11 C 5.055599 6.116849 4.877733 2.548286 1.430849 12 H 6.020459 7.095392 5.960748 3.629280 2.016212 13 H 5.126980 6.149840 4.689349 2.348122 2.088733 14 H 5.096578 6.108001 4.665910 2.350304 2.087640 15 H 3.409833 4.307137 4.948050 4.294156 2.525825 16 C 3.101338 3.512756 4.017437 4.464830 4.649160 17 O 3.388146 4.030272 3.886516 3.776636 3.970379 18 C 3.544618 3.574508 4.785742 5.694618 5.838556 19 C 5.037636 5.006436 6.011527 6.859276 7.021434 20 H 5.300784 5.226172 5.892761 6.835354 7.357523 21 H 5.613876 5.749160 6.622792 7.118396 6.956529 22 H 5.556330 5.355511 6.684986 7.738346 7.867611 23 H 3.639386 3.725540 5.265802 6.023070 5.730771 24 H 3.128887 2.861668 4.300433 5.659703 6.181565 25 H 2.159732 2.494181 4.293376 4.952345 4.472185 11 12 13 14 15 11 C 0.000000 12 H 1.086727 0.000000 13 H 1.092428 1.779948 0.000000 14 H 1.091927 1.780365 1.789125 0.000000 15 H 3.954558 4.406422 4.470148 4.427164 0.000000 16 C 5.504462 6.283313 5.146978 6.077291 4.019080 17 O 4.640352 5.399464 4.161929 5.279795 3.945784 18 C 6.820964 7.590041 6.543109 7.352358 4.681537 19 C 7.902959 8.610801 7.484473 8.525107 6.009651 20 H 8.081863 8.839828 7.542402 8.660640 6.656298 21 H 7.830351 8.426170 7.398299 8.565845 5.999425 22 H 8.829925 9.541629 8.473222 9.422049 6.595555 23 H 6.876462 7.568119 6.753869 7.434965 4.152055 24 H 7.129461 7.992743 6.877710 7.514309 5.034669 25 H 5.759839 6.486814 6.056547 6.006261 2.478875 16 17 18 19 20 16 C 0.000000 17 O 1.118404 0.000000 18 C 1.436810 2.544148 0.000000 19 C 2.458993 3.328157 1.549969 0.000000 20 H 2.759190 3.448332 2.189726 1.087504 0.000000 21 H 2.733711 3.382601 2.192809 1.088282 1.782621 22 H 3.361893 4.329909 2.130480 1.089202 1.772763 23 H 2.031810 3.054771 1.096525 2.214510 3.111262 24 H 2.041232 3.096779 1.093805 2.218679 2.552696 25 H 3.509742 4.053291 3.504164 5.006793 5.670539 21 22 23 24 25 21 H 0.000000 22 H 1.773151 0.000000 23 H 2.563670 2.497031 0.000000 24 H 3.115767 2.517363 1.767288 0.000000 25 H 5.394098 5.302635 2.931636 3.412949 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.047931 1.519365 1.016123 2 6 0 0.927035 0.587087 1.336061 3 6 0 1.752405 0.062248 0.334126 4 6 0 1.593611 0.490911 -0.989093 5 6 0 0.614581 1.432345 -1.296213 6 6 0 -0.218383 1.946174 -0.308484 7 1 0 -0.955905 2.701386 -0.551285 8 1 0 0.509520 1.765660 -2.321639 9 1 0 2.223349 0.104619 -1.777619 10 8 0 2.666929 -0.851536 0.740758 11 6 0 3.574292 -1.395580 -0.222589 12 1 0 4.219500 -2.071331 0.332427 13 1 0 3.038827 -1.953327 -0.994337 14 1 0 4.176107 -0.608193 -0.681004 15 1 0 1.074852 0.258449 2.357241 16 6 0 -1.881975 -0.669056 -0.202039 17 8 0 -1.053092 -1.327699 -0.562555 18 6 0 -3.095259 -0.047350 0.251664 19 6 0 -4.314142 -0.970727 -0.001526 20 1 0 -4.459496 -1.142213 -1.065542 21 1 0 -4.203294 -1.920859 0.517433 22 1 0 -5.182764 -0.447747 0.396405 23 1 0 -2.943645 0.163978 1.316896 24 1 0 -3.171192 0.912147 -0.267961 25 1 0 -0.661958 1.938792 1.805192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5785380 0.5098305 0.4601074 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 670.0794574165 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.98D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999961 0.008670 -0.001523 -0.001054 Ang= 1.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11784972. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 1485 229. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1954 1933. Error on total polarization charges = 0.01826 SCF Done: E(RB3LYP) = -539.266240137 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0043 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 0.000005541 -0.000330232 0.000476779 2 6 -0.000315777 0.000497333 -0.000004470 3 6 -0.000040280 -0.000140210 0.000489809 4 6 0.000013306 -0.000195365 -0.000336568 5 6 0.000502899 -0.000311014 0.000244285 6 6 -0.000819224 -0.000381604 -0.000159070 7 1 0.000210722 0.000103227 -0.000001026 8 1 -0.000018591 0.000014503 -0.000083190 9 1 0.000003898 0.000069844 0.000162104 10 8 0.000255415 0.000179821 -0.000451757 11 6 -0.000378208 0.000141731 -0.000189745 12 1 0.000046909 0.000017444 -0.000005367 13 1 0.000110372 -0.000055825 -0.000042311 14 1 0.000094066 -0.000027389 0.000019901 15 1 0.000011158 -0.000006331 -0.000054478 16 6 -0.002167835 0.000695351 0.000167249 17 8 0.001209380 -0.000104737 -0.000138399 18 6 0.000772765 0.000352111 -0.000321607 19 6 -0.000421795 -0.000146610 -0.000127193 20 1 0.000090558 -0.000203693 0.000136378 21 1 0.000217710 0.000148628 -0.000110418 22 1 0.000114928 -0.000078381 0.000110087 23 1 0.000468295 -0.000012815 0.000304397 24 1 -0.000128810 -0.000126310 -0.000142086 25 1 0.000162598 -0.000099476 0.000056694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002167835 RMS 0.000388238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725820 RMS 0.000210154 Search for a local minimum. Step number 32 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 27 29 30 28 31 32 DE= -9.03D-05 DEPred=-6.34D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.3927D+00 3.1115D-01 Trust test= 1.42D+00 RLast= 1.04D-01 DXMaxT set to 8.28D-01 ITU= 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 ITU= 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00300 0.00395 0.00591 0.00881 Eigenvalues --- 0.01263 0.01406 0.01690 0.01782 0.01944 Eigenvalues --- 0.02082 0.02256 0.02564 0.02839 0.03002 Eigenvalues --- 0.04041 0.04889 0.04981 0.05591 0.06171 Eigenvalues --- 0.07636 0.09514 0.09685 0.10097 0.10290 Eigenvalues --- 0.12938 0.13651 0.15238 0.15968 0.16014 Eigenvalues --- 0.16033 0.16107 0.16179 0.16296 0.16381 Eigenvalues --- 0.16797 0.17069 0.18554 0.20043 0.21548 Eigenvalues --- 0.22666 0.24263 0.26669 0.28879 0.30058 Eigenvalues --- 0.30839 0.33331 0.33573 0.34105 0.34587 Eigenvalues --- 0.34785 0.34858 0.34881 0.34906 0.35096 Eigenvalues --- 0.35185 0.35450 0.35804 0.35859 0.36032 Eigenvalues --- 0.37441 0.38828 0.40979 0.41316 0.43939 Eigenvalues --- 0.48935 0.55240 0.82385 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 RFO step: Lambda=-5.41264460D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83979 -0.83979 Iteration 1 RMS(Cart)= 0.03513091 RMS(Int)= 0.00070710 Iteration 2 RMS(Cart)= 0.00089664 RMS(Int)= 0.00006595 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00006595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61989 -0.00023 -0.00080 -0.00031 -0.00111 2.61878 R2 2.64953 0.00002 0.00026 0.00039 0.00066 2.65019 R3 5.86632 -0.00050 -0.00488 0.00446 -0.00042 5.86590 R4 2.04892 -0.00019 0.00001 -0.00124 -0.00123 2.04769 R5 2.64600 0.00011 -0.00064 0.00131 0.00066 2.64666 R6 2.04637 -0.00002 0.00006 0.00015 0.00021 2.04659 R7 2.64553 0.00016 0.00069 0.00064 0.00132 2.64685 R8 2.56105 -0.00068 -0.00324 0.00145 -0.00180 2.55926 R9 2.63149 -0.00017 -0.00005 -0.00029 -0.00034 2.63115 R10 2.04192 0.00004 0.00014 0.00071 0.00085 2.04278 R11 2.62764 0.00035 0.00107 -0.00022 0.00085 2.62849 R12 2.04723 0.00001 -0.00002 -0.00009 -0.00011 2.04712 R13 2.04687 0.00002 0.00006 0.00023 0.00029 2.04716 R14 2.70391 -0.00023 -0.00073 0.00098 0.00025 2.70416 R15 2.05362 -0.00002 0.00017 -0.00049 -0.00032 2.05330 R16 2.06439 0.00008 -0.00017 0.00022 0.00006 2.06445 R17 2.06344 0.00006 0.00013 -0.00005 0.00008 2.06352 R18 2.11348 0.00045 -0.00017 0.00111 0.00094 2.11441 R19 2.71518 -0.00050 0.00267 -0.00255 0.00011 2.71529 R20 2.92902 0.00022 -0.00055 0.00076 0.00021 2.92922 R21 2.07213 -0.00023 -0.00029 0.00007 -0.00022 2.07191 R22 2.06699 -0.00002 -0.00152 0.00008 -0.00144 2.06555 R23 2.05509 0.00019 0.00002 0.00078 0.00080 2.05588 R24 2.05655 -0.00028 0.00007 -0.00118 -0.00111 2.05545 R25 2.05829 -0.00017 0.00060 -0.00086 -0.00026 2.05803 A1 2.10391 0.00018 -0.00026 0.00091 0.00061 2.10452 A2 1.60279 0.00060 -0.00183 0.00256 0.00075 1.60353 A3 2.08340 -0.00012 -0.00036 0.00145 0.00106 2.08446 A4 1.34082 -0.00065 -0.00822 -0.00351 -0.01173 1.32909 A5 2.09549 -0.00006 0.00094 -0.00236 -0.00144 2.09404 A6 1.79641 0.00004 0.00136 0.00060 0.00195 1.79836 A7 2.09608 -0.00028 0.00115 -0.00126 -0.00011 2.09597 A8 2.11495 0.00011 -0.00038 0.00025 -0.00013 2.11481 A9 2.07210 0.00017 -0.00075 0.00095 0.00020 2.07229 A10 2.08830 0.00023 -0.00036 -0.00006 -0.00042 2.08788 A11 2.02173 -0.00001 -0.00118 0.00283 0.00166 2.02338 A12 2.17316 -0.00022 0.00153 -0.00278 -0.00124 2.17192 A13 2.08888 0.00002 -0.00049 0.00105 0.00055 2.08943 A14 2.11085 -0.00017 -0.00049 0.00066 0.00017 2.11102 A15 2.08345 0.00015 0.00099 -0.00174 -0.00074 2.08271 A16 2.11102 -0.00024 0.00059 -0.00113 -0.00054 2.11048 A17 2.07710 0.00022 0.00026 0.00046 0.00071 2.07781 A18 2.09507 0.00002 -0.00086 0.00067 -0.00020 2.09487 A19 2.07805 0.00010 -0.00061 0.00051 -0.00009 2.07797 A20 2.10226 0.00006 0.00100 0.00014 0.00113 2.10339 A21 2.10169 -0.00017 -0.00037 -0.00094 -0.00132 2.10037 A22 2.07405 -0.00031 0.00181 -0.00218 -0.00037 2.07368 A23 1.84323 0.00005 0.00056 -0.00080 -0.00024 1.84300 A24 1.93791 0.00006 0.00007 0.00022 0.00029 1.93820 A25 1.93690 0.00006 0.00023 -0.00116 -0.00093 1.93597 A26 1.91170 0.00001 -0.00017 0.00175 0.00158 1.91328 A27 1.91302 -0.00005 -0.00092 0.00058 -0.00034 1.91268 A28 1.91955 -0.00012 0.00021 -0.00053 -0.00032 1.91923 A29 1.67477 -0.00056 0.00671 -0.01025 -0.00341 1.67137 A30 1.64080 -0.00011 0.00893 0.00078 0.00985 1.65065 A31 2.95392 0.00073 -0.01441 0.00814 -0.00644 2.94748 A32 1.93338 -0.00038 0.00084 -0.00289 -0.00205 1.93133 A33 1.84772 -0.00023 -0.00192 -0.00189 -0.00381 1.84391 A34 1.86312 0.00030 0.00132 -0.00053 0.00080 1.86392 A35 1.96301 0.00045 0.00188 0.00083 0.00270 1.96571 A36 1.97186 -0.00010 0.00043 -0.00003 0.00039 1.97225 A37 1.87763 -0.00006 -0.00278 0.00447 0.00169 1.87932 A38 1.93786 0.00001 -0.00110 -0.00012 -0.00123 1.93662 A39 1.94134 -0.00017 0.00531 -0.00528 0.00003 1.94136 A40 1.85606 0.00009 -0.00134 0.00347 0.00213 1.85819 A41 1.92038 -0.00001 -0.00006 -0.00139 -0.00146 1.91892 A42 1.90347 0.00002 -0.00156 0.00191 0.00035 1.90382 A43 1.90309 0.00007 -0.00141 0.00175 0.00034 1.90343 D1 -0.00017 0.00009 0.00386 0.00787 0.01173 0.01156 D2 3.12965 0.00010 0.00545 0.00251 0.00796 3.13761 D3 1.32214 -0.00033 -0.00681 0.00521 -0.00160 1.32054 D4 -1.83122 -0.00032 -0.00522 -0.00015 -0.00537 -1.83659 D5 -3.11183 0.00005 -0.00638 0.00771 0.00133 -3.11050 D6 0.01799 0.00006 -0.00479 0.00235 -0.00244 0.01555 D7 -0.01242 -0.00002 -0.00153 -0.00407 -0.00561 -0.01802 D8 -3.10216 0.00012 -0.00204 0.00228 0.00024 -3.10192 D9 -1.48303 -0.00028 0.00565 -0.00471 0.00094 -1.48209 D10 1.71041 -0.00014 0.00514 0.00164 0.00679 1.71720 D11 3.09904 0.00002 0.00875 -0.00385 0.00489 3.10393 D12 0.00929 0.00015 0.00824 0.00251 0.01074 0.02003 D13 -0.55258 -0.00013 0.02422 0.02567 0.04960 -0.50298 D14 2.51855 0.00015 0.02412 0.02398 0.04836 2.56690 D15 1.55892 -0.00004 0.02521 0.02633 0.05129 1.61020 D16 -1.65314 0.00025 0.02512 0.02464 0.05004 -1.60310 D17 -2.65949 -0.00019 0.02488 0.02333 0.04794 -2.61155 D18 0.41163 0.00010 0.02478 0.02164 0.04670 0.45833 D19 0.00776 -0.00010 -0.00295 -0.00729 -0.01024 -0.00248 D20 -3.13119 -0.00011 -0.00285 -0.00785 -0.01071 3.14129 D21 -3.12235 -0.00011 -0.00451 -0.00206 -0.00656 -3.12891 D22 0.02189 -0.00012 -0.00441 -0.00262 -0.00703 0.01486 D23 -0.00267 0.00005 -0.00024 0.00297 0.00274 0.00007 D24 3.13450 -0.00003 0.00290 -0.00425 -0.00136 3.13314 D25 3.13604 0.00005 -0.00035 0.00360 0.00325 3.13929 D26 -0.00998 -0.00003 0.00279 -0.00363 -0.00085 -0.01082 D27 -3.10463 -0.00001 -0.01113 0.00455 -0.00658 -3.11121 D28 0.03975 -0.00001 -0.01102 0.00395 -0.00707 0.03268 D29 -0.01016 0.00002 0.00257 0.00079 0.00337 -0.00680 D30 3.12822 -0.00007 0.00148 -0.00326 -0.00178 3.12644 D31 3.13578 0.00010 -0.00050 0.00790 0.00740 -3.14001 D32 -0.00902 0.00001 -0.00160 0.00385 0.00225 -0.00677 D33 0.01762 -0.00004 -0.00170 -0.00029 -0.00198 0.01564 D34 3.10738 -0.00017 -0.00115 -0.00661 -0.00775 3.09964 D35 -3.12073 0.00006 -0.00059 0.00381 0.00321 -3.11752 D36 -0.03097 -0.00007 -0.00004 -0.00252 -0.00255 -0.03352 D37 3.11342 0.00001 0.01033 0.00766 0.01799 3.13141 D38 -1.09904 0.00009 0.01050 0.00939 0.01989 -1.07915 D39 1.04166 0.00002 0.01098 0.00805 0.01903 1.06069 D40 -3.00391 -0.00007 -0.01926 0.04594 0.02673 -2.97718 D41 -0.87117 0.00011 -0.01770 0.04410 0.02645 -0.84471 D42 1.12587 0.00008 -0.02116 0.04808 0.02698 1.15285 D43 -0.24707 0.00000 0.01456 0.01845 0.03295 -0.21412 D44 1.88567 0.00019 0.01612 0.01661 0.03268 1.91835 D45 -2.40048 0.00016 0.01266 0.02059 0.03320 -2.36728 D46 -1.10545 0.00001 -0.01087 0.02290 0.01203 -1.09342 D47 1.03939 -0.00012 -0.00798 0.01728 0.00930 1.04869 D48 3.10928 -0.00007 -0.00758 0.01860 0.01101 3.12029 D49 3.11384 0.00025 -0.01023 0.02669 0.01646 3.13031 D50 -1.02450 0.00013 -0.00734 0.02107 0.01374 -1.01077 D51 1.04538 0.00018 -0.00695 0.02239 0.01545 1.06083 D52 0.98393 0.00006 -0.00830 0.02017 0.01187 0.99580 D53 3.12877 -0.00006 -0.00541 0.01455 0.00914 3.13791 D54 -1.08453 -0.00002 -0.00501 0.01587 0.01085 -1.07368 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.121228 0.001800 NO RMS Displacement 0.035135 0.001200 NO Predicted change in Energy=-2.771975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310874 1.144231 -0.206797 2 6 0 0.270737 1.008329 1.171736 3 6 0 1.302463 0.338784 1.841661 4 6 0 2.371505 -0.194109 1.110223 5 6 0 2.398425 -0.053228 -0.274713 6 6 0 1.372767 0.603717 -0.946395 7 1 0 1.422103 0.742052 -2.019706 8 1 0 3.237418 -0.457122 -0.828317 9 1 0 3.182970 -0.708128 1.606057 10 8 0 1.178251 0.255328 3.187668 11 6 0 2.216328 -0.382950 3.937802 12 1 0 1.906118 -0.320745 4.977278 13 1 0 2.321818 -1.431115 3.648514 14 1 0 3.167605 0.137233 3.807886 15 1 0 -0.542773 1.425067 1.752629 16 6 0 -0.508239 -1.820490 -0.625054 17 8 0 -0.057363 -2.197030 0.327242 18 6 0 -1.243646 -1.566875 -1.833130 19 6 0 -2.040608 -2.825134 -2.262525 20 1 0 -1.370551 -3.652082 -2.487836 21 1 0 -2.751465 -3.122168 -1.494713 22 1 0 -2.585449 -2.552297 -3.165171 23 1 0 -1.892982 -0.712041 -1.610133 24 1 0 -0.517010 -1.244871 -2.583501 25 1 0 -0.478124 1.689351 -0.711277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385797 0.000000 3 C 2.414161 1.400553 0.000000 4 C 2.787812 2.421336 1.400652 0.000000 5 C 2.407570 2.783196 2.415335 1.392343 0.000000 6 C 1.402418 2.421706 2.801497 2.421504 1.390938 7 H 2.164074 3.403212 3.884210 3.402090 2.151900 8 H 3.393417 3.866388 3.392093 2.139373 1.083289 9 H 3.868670 3.408219 2.165141 1.080991 2.140491 10 O 3.614538 2.335503 1.354301 2.437546 3.684036 11 C 4.810482 3.656788 2.397886 2.838124 4.229322 12 H 5.618326 4.350064 3.260594 3.897016 5.281793 13 H 5.053685 4.036366 2.726966 2.824106 4.158865 14 H 5.029178 4.012473 2.717613 2.832128 4.158789 15 H 2.155674 1.083008 2.143091 3.395208 3.866022 16 C 3.104103 3.440562 3.745101 3.734866 3.419744 17 O 3.403648 3.330937 3.251606 3.244095 3.314986 18 C 3.523008 4.237246 4.859866 4.859746 4.240810 19 C 5.050876 5.641977 6.166915 6.145280 5.598203 20 H 5.570902 6.148636 6.466572 6.237514 5.661699 21 H 5.407293 5.771020 6.288395 6.450120 6.117856 22 H 5.550224 6.296398 6.967251 6.957833 6.280056 23 H 3.205009 3.921753 4.819749 5.084726 4.542418 24 H 3.470147 4.449636 5.039891 4.805332 3.905160 25 H 1.083593 2.137831 3.392936 3.871133 3.391416 6 7 8 9 10 6 C 0.000000 7 H 1.083313 0.000000 8 H 2.148545 2.480483 0.000000 9 H 3.393049 4.283670 2.447886 0.000000 10 O 4.153275 5.235753 4.569014 2.729219 0.000000 11 C 5.053760 6.114599 4.874835 2.545029 1.430980 12 H 6.019052 7.093771 5.957843 3.625678 2.016024 13 H 5.114140 6.136845 4.672152 2.331507 2.089070 14 H 5.103159 6.113379 4.674666 2.358584 2.087138 15 H 3.410079 4.307872 4.949118 4.295715 2.527757 16 C 3.085161 3.498270 3.991244 4.454237 4.657265 17 O 3.392875 4.041681 3.901048 3.788397 3.965204 18 C 3.513315 3.531596 4.724524 5.671012 5.864676 19 C 5.014015 4.977363 5.960033 6.836184 7.039525 20 H 5.292793 5.227474 5.847662 6.794216 7.346808 21 H 5.584995 5.711960 6.588875 7.117576 6.983899 22 H 5.527284 5.312749 6.614864 7.709750 7.899796 23 H 3.582859 3.643065 5.195885 6.009091 5.778163 24 H 3.109445 2.833000 4.218643 5.615188 6.199266 25 H 2.158629 2.494037 4.292586 4.951923 4.472334 11 12 13 14 15 11 C 0.000000 12 H 1.086558 0.000000 13 H 1.092458 1.780826 0.000000 14 H 1.091970 1.780048 1.788986 0.000000 15 H 3.956835 4.409454 4.467443 4.432776 0.000000 16 C 5.505401 6.282075 5.140449 6.082389 4.023457 17 O 4.636454 5.385029 4.156679 5.288108 3.922619 18 C 6.832039 7.606281 6.540596 7.360990 4.722352 19 C 7.907580 8.617619 7.477596 8.529419 6.035659 20 H 8.052437 8.806945 7.498072 8.636543 6.666649 21 H 7.854585 8.451492 7.419613 8.589333 6.008403 22 H 8.843945 9.563131 8.471401 9.431582 6.646557 23 H 6.911896 7.614477 6.777535 7.462288 4.206954 24 H 7.123302 7.993180 6.850668 7.505759 5.092274 25 H 5.759204 6.487276 6.048534 6.010261 2.478882 16 17 18 19 20 16 C 0.000000 17 O 1.118900 0.000000 18 C 1.436869 2.543927 0.000000 19 C 2.457393 3.321847 1.550079 0.000000 20 H 2.751049 3.430204 2.189254 1.087927 0.000000 21 H 2.735460 3.381359 2.192484 1.087696 1.781580 22 H 3.361926 4.326012 2.132095 1.089065 1.773215 23 H 2.028929 3.054195 1.096406 2.216432 3.112417 24 H 2.041306 3.096821 1.093042 2.218469 2.555846 25 H 3.511028 4.044689 3.528114 5.022778 5.699429 21 22 23 24 25 21 H 0.000000 22 H 1.772779 0.000000 23 H 2.561060 2.506830 0.000000 24 H 3.114883 2.515183 1.767668 0.000000 25 H 5.378901 5.334229 2.928558 3.480861 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.040976 1.526834 1.013644 2 6 0 0.939436 0.600983 1.333057 3 6 0 1.757695 0.069754 0.328170 4 6 0 1.576895 0.477417 -0.999591 5 6 0 0.586351 1.406156 -1.307625 6 6 0 -0.234597 1.931283 -0.315156 7 1 0 -0.976420 2.682127 -0.559079 8 1 0 0.465263 1.724525 -2.335971 9 1 0 2.201356 0.087123 -1.790957 10 8 0 2.687487 -0.827363 0.734124 11 6 0 3.581707 -1.380830 -0.236313 12 1 0 4.231404 -2.054412 0.315766 13 1 0 3.035490 -1.940863 -0.998858 14 1 0 4.180491 -0.597819 -0.706153 15 1 0 1.099634 0.284652 2.356375 16 6 0 -1.878010 -0.675878 -0.173294 17 8 0 -1.047998 -1.358247 -0.485367 18 6 0 -3.099935 -0.030118 0.219753 19 6 0 -4.311792 -0.970421 -0.003804 20 1 0 -4.426928 -1.212929 -1.058090 21 1 0 -4.214280 -1.883892 0.578558 22 1 0 -5.191938 -0.425372 0.334320 23 1 0 -2.965329 0.241250 1.273483 24 1 0 -3.166614 0.896741 -0.355771 25 1 0 -0.648693 1.952672 1.803274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5906502 0.5095225 0.4599304 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 670.3342224557 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 0.006411 -0.001303 -0.001248 Ang= 0.76 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= 11940075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1987. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1529 739. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1987. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1969 1215. Error on total polarization charges = 0.01827 SCF Done: E(RB3LYP) = -539.266317048 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0043 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 -0.000212655 -0.001477113 -0.000057275 2 6 -0.000008162 0.000949898 0.000415890 3 6 0.000396442 -0.000432969 -0.000215197 4 6 0.000230938 -0.000062197 -0.000175536 5 6 0.000431257 0.000073123 0.000455790 6 6 -0.000378929 -0.000154922 0.000031551 7 1 -0.000283758 0.000115834 0.000017365 8 1 -0.000011712 -0.000070568 -0.000071389 9 1 -0.000325153 0.000165630 0.000036143 10 8 -0.000047388 -0.000050984 -0.000215605 11 6 -0.000299632 0.000273940 -0.000255556 12 1 0.000018533 -0.000060099 0.000079478 13 1 -0.000000715 -0.000022806 0.000131167 14 1 0.000121410 -0.000077662 -0.000036405 15 1 0.000141249 0.000081962 -0.000065836 16 6 -0.001316518 -0.000099989 0.000446381 17 8 0.000743007 0.000481973 -0.000573005 18 6 0.000357846 0.000312692 0.000276295 19 6 -0.000010963 -0.000353421 -0.000178118 20 1 -0.000090618 -0.000098690 0.000014260 21 1 -0.000032422 0.000130629 0.000248882 22 1 0.000153336 0.000077486 0.000065591 23 1 0.000300892 0.000080782 -0.000076734 24 1 0.000192914 -0.000088424 -0.000337437 25 1 -0.000069197 0.000305897 0.000039299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477113 RMS 0.000345671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932438 RMS 0.000219905 Search for a local minimum. Step number 33 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 28 31 32 33 DE= -7.69D-05 DEPred=-2.77D-05 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.3927D+00 4.6171D-01 Trust test= 2.77D+00 RLast= 1.54D-01 DXMaxT set to 8.28D-01 ITU= 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 ITU= -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00292 0.00382 0.00670 0.00882 Eigenvalues --- 0.01276 0.01649 0.01770 0.01855 0.02000 Eigenvalues --- 0.02238 0.02457 0.02822 0.02936 0.03962 Eigenvalues --- 0.04586 0.04902 0.05432 0.06150 0.06644 Eigenvalues --- 0.07881 0.09602 0.09705 0.10084 0.10533 Eigenvalues --- 0.13512 0.13981 0.15376 0.15968 0.16010 Eigenvalues --- 0.16080 0.16168 0.16261 0.16289 0.16754 Eigenvalues --- 0.17064 0.18854 0.19601 0.21299 0.21946 Eigenvalues --- 0.24260 0.24901 0.26855 0.28756 0.30027 Eigenvalues --- 0.31515 0.33353 0.33630 0.34558 0.34629 Eigenvalues --- 0.34788 0.34861 0.34880 0.34946 0.35090 Eigenvalues --- 0.35197 0.35679 0.35843 0.35963 0.37380 Eigenvalues --- 0.38602 0.40510 0.41259 0.43503 0.48245 Eigenvalues --- 0.54794 0.77798 1.09946 3.56838 Eigenvalue 1 is 4.42D-07 Eigenvector: D15 D16 D13 D14 D17 1 -0.33507 -0.32697 -0.32426 -0.31615 -0.31361 D18 D45 D43 D44 D42 1 -0.30551 -0.21568 -0.21463 -0.21312 -0.17400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 RFO step: Lambda=-3.17431172D-04. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15280810 RMS(Int)= 0.02037204 Iteration 2 RMS(Cart)= 0.04729066 RMS(Int)= 0.00113029 Iteration 3 RMS(Cart)= 0.00167679 RMS(Int)= 0.00017774 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00017774 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61878 -0.00009 0.00000 -0.00616 -0.00621 2.61257 R2 2.65019 -0.00036 0.00000 0.00331 0.00336 2.65355 R3 5.86590 -0.00054 0.00000 -0.02747 -0.02747 5.83844 R4 2.04769 0.00019 0.00000 -0.00674 -0.00674 2.04095 R5 2.64666 0.00002 0.00000 0.00375 0.00365 2.65031 R6 2.04659 -0.00010 0.00000 0.00103 0.00103 2.04762 R7 2.64685 -0.00016 0.00000 0.00746 0.00741 2.65425 R8 2.55926 -0.00024 0.00000 -0.01071 -0.01071 2.54855 R9 2.63115 -0.00020 0.00000 -0.00177 -0.00172 2.62943 R10 2.04278 -0.00031 0.00000 0.00465 0.00465 2.04743 R11 2.62849 0.00038 0.00000 0.00503 0.00514 2.63363 R12 2.04712 0.00004 0.00000 -0.00053 -0.00053 2.04659 R13 2.04716 -0.00003 0.00000 0.00162 0.00162 2.04878 R14 2.70416 -0.00018 0.00000 0.00068 0.00068 2.70484 R15 2.05330 0.00007 0.00000 -0.00169 -0.00169 2.05160 R16 2.06445 0.00000 0.00000 0.00039 0.00039 2.06484 R17 2.06352 0.00006 0.00000 0.00052 0.00052 2.06404 R18 2.11441 -0.00036 0.00000 0.00566 0.00566 2.12007 R19 2.71529 -0.00039 0.00000 -0.00021 -0.00021 2.71508 R20 2.92922 0.00012 0.00000 0.00166 0.00166 2.93089 R21 2.07191 -0.00013 0.00000 -0.00162 -0.00162 2.07029 R22 2.06555 0.00035 0.00000 -0.00751 -0.00751 2.05804 R23 2.05588 0.00003 0.00000 0.00472 0.00472 2.06061 R24 2.05545 0.00013 0.00000 -0.00617 -0.00617 2.04928 R25 2.05803 -0.00010 0.00000 -0.00164 -0.00164 2.05639 A1 2.10452 0.00010 0.00000 0.00366 0.00311 2.10763 A2 1.60353 0.00050 0.00000 0.00960 0.00987 1.61340 A3 2.08446 -0.00012 0.00000 0.00538 0.00510 2.08956 A4 1.32909 -0.00050 0.00000 -0.06319 -0.06327 1.26582 A5 2.09404 0.00002 0.00000 -0.00820 -0.00844 2.08561 A6 1.79836 0.00016 0.00000 0.01038 0.01005 1.80841 A7 2.09597 -0.00025 0.00000 -0.00117 -0.00146 2.09452 A8 2.11481 0.00012 0.00000 -0.00062 -0.00054 2.11427 A9 2.07229 0.00014 0.00000 0.00154 0.00161 2.07391 A10 2.08788 0.00028 0.00000 -0.00208 -0.00233 2.08555 A11 2.02338 -0.00048 0.00000 0.00845 0.00857 2.03196 A12 2.17192 0.00020 0.00000 -0.00637 -0.00624 2.16568 A13 2.08943 -0.00006 0.00000 0.00303 0.00285 2.09228 A14 2.11102 -0.00018 0.00000 -0.00020 -0.00023 2.11078 A15 2.08271 0.00024 0.00000 -0.00300 -0.00303 2.07967 A16 2.11048 -0.00017 0.00000 -0.00336 -0.00340 2.10708 A17 2.07781 0.00013 0.00000 0.00453 0.00439 2.08220 A18 2.09487 0.00004 0.00000 -0.00137 -0.00150 2.09337 A19 2.07797 0.00010 0.00000 -0.00038 -0.00046 2.07751 A20 2.10339 -0.00038 0.00000 0.00571 0.00551 2.10891 A21 2.10037 0.00027 0.00000 -0.00696 -0.00714 2.09324 A22 2.07368 0.00015 0.00000 -0.00157 -0.00157 2.07210 A23 1.84300 0.00007 0.00000 -0.00113 -0.00114 1.84185 A24 1.93820 0.00006 0.00000 0.00127 0.00126 1.93946 A25 1.93597 0.00014 0.00000 -0.00423 -0.00423 1.93174 A26 1.91328 -0.00017 0.00000 0.00829 0.00829 1.92156 A27 1.91268 -0.00000 0.00000 -0.00198 -0.00199 1.91068 A28 1.91923 -0.00010 0.00000 -0.00201 -0.00201 1.91722 A29 1.67137 -0.00079 0.00000 -0.01685 -0.01653 1.65483 A30 1.65065 -0.00009 0.00000 0.05449 0.05480 1.70544 A31 2.94748 0.00093 0.00000 -0.03767 -0.03796 2.90952 A32 1.93133 -0.00027 0.00000 -0.01205 -0.01204 1.91929 A33 1.84391 0.00006 0.00000 -0.02234 -0.02224 1.82166 A34 1.86392 0.00013 0.00000 0.00580 0.00583 1.86975 A35 1.96571 0.00016 0.00000 0.01736 0.01715 1.98287 A36 1.97225 0.00001 0.00000 0.00154 0.00147 1.97372 A37 1.87932 -0.00007 0.00000 0.00799 0.00789 1.88720 A38 1.93662 0.00025 0.00000 -0.00577 -0.00579 1.93083 A39 1.94136 -0.00032 0.00000 -0.00064 -0.00068 1.94068 A40 1.85819 -0.00020 0.00000 0.01123 0.01122 1.86941 A41 1.91892 0.00005 0.00000 -0.00833 -0.00837 1.91055 A42 1.90382 0.00001 0.00000 0.00204 0.00205 1.90587 A43 1.90343 0.00021 0.00000 0.00231 0.00228 1.90571 D1 0.01156 -0.00019 0.00000 0.05829 0.05837 0.06993 D2 3.13761 -0.00001 0.00000 0.03980 0.03988 -3.10570 D3 1.32054 -0.00049 0.00000 -0.01020 -0.01017 1.31038 D4 -1.83659 -0.00031 0.00000 -0.02869 -0.02866 -1.86525 D5 -3.11050 -0.00003 0.00000 0.00869 0.00861 -3.10190 D6 0.01555 0.00015 0.00000 -0.00980 -0.00988 0.00567 D7 -0.01802 0.00007 0.00000 -0.02802 -0.02806 -0.04609 D8 -3.10192 0.00011 0.00000 0.00453 0.00456 -3.09736 D9 -1.48209 -0.00019 0.00000 0.00079 0.00101 -1.48108 D10 1.71720 -0.00015 0.00000 0.03334 0.03363 1.75083 D11 3.10393 -0.00010 0.00000 0.02200 0.02174 3.12567 D12 0.02003 -0.00006 0.00000 0.05455 0.05436 0.07440 D13 -0.50298 -0.00005 0.00000 0.26495 0.26434 -0.23864 D14 2.56690 0.00026 0.00000 0.25765 0.25820 2.82510 D15 1.61020 -0.00002 0.00000 0.27314 0.27258 1.88278 D16 -1.60310 0.00028 0.00000 0.26584 0.26644 -1.33666 D17 -2.61155 -0.00009 0.00000 0.25474 0.25417 -2.35738 D18 0.45833 0.00021 0.00000 0.24744 0.24804 0.70637 D19 -0.00248 0.00017 0.00000 -0.05120 -0.05119 -0.05368 D20 3.14129 0.00021 0.00000 -0.05419 -0.05422 3.08707 D21 -3.12891 -0.00001 0.00000 -0.03314 -0.03311 3.12116 D22 0.01486 0.00003 0.00000 -0.03614 -0.03614 -0.02128 D23 0.00007 -0.00002 0.00000 0.01440 0.01438 0.01445 D24 3.13314 -0.00002 0.00000 -0.00928 -0.00932 3.12383 D25 3.13929 -0.00007 0.00000 0.01768 0.01768 -3.12622 D26 -0.01082 -0.00006 0.00000 -0.00599 -0.00602 -0.01685 D27 -3.11121 -0.00021 0.00000 -0.03745 -0.03744 3.13453 D28 0.03268 -0.00017 0.00000 -0.04062 -0.04063 -0.00795 D29 -0.00680 -0.00010 0.00000 0.01575 0.01575 0.00895 D30 3.12644 -0.00000 0.00000 -0.01129 -0.01132 3.11512 D31 -3.14001 -0.00010 0.00000 0.03903 0.03901 -3.10100 D32 -0.00677 -0.00000 0.00000 0.01199 0.01194 0.00517 D33 0.01564 0.00007 0.00000 -0.00922 -0.00928 0.00636 D34 3.09964 0.00001 0.00000 -0.04128 -0.04118 3.05846 D35 -3.11752 -0.00002 0.00000 0.01806 0.01793 -3.09959 D36 -0.03352 -0.00008 0.00000 -0.01401 -0.01396 -0.04749 D37 3.13141 -0.00000 0.00000 0.09554 0.09554 -3.05623 D38 -1.07915 -0.00013 0.00000 0.10545 0.10545 -0.97370 D39 1.06069 -0.00011 0.00000 0.10080 0.10080 1.16148 D40 -2.97718 0.00026 0.00000 0.15131 0.15135 -2.82583 D41 -0.84471 0.00033 0.00000 0.15158 0.15182 -0.69289 D42 1.15285 0.00034 0.00000 0.15298 0.15311 1.30595 D43 -0.21412 0.00004 0.00000 0.18644 0.18621 -0.02791 D44 1.91835 0.00011 0.00000 0.18671 0.18668 2.10503 D45 -2.36728 0.00011 0.00000 0.18811 0.18797 -2.17931 D46 -1.09342 0.00003 0.00000 0.06704 0.06698 -1.02645 D47 1.04869 0.00004 0.00000 0.05180 0.05176 1.10045 D48 3.12029 0.00000 0.00000 0.06103 0.06099 -3.10191 D49 3.13031 0.00003 0.00000 0.09209 0.09216 -3.06072 D50 -1.01077 0.00005 0.00000 0.07685 0.07694 -0.93383 D51 1.06083 0.00001 0.00000 0.08608 0.08618 1.14701 D52 0.99580 0.00000 0.00000 0.06702 0.06697 1.06276 D53 3.13791 0.00002 0.00000 0.05178 0.05175 -3.09353 D54 -1.07368 -0.00002 0.00000 0.06101 0.06098 -1.01270 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.591685 0.001800 NO RMS Displacement 0.188852 0.001200 NO Predicted change in Energy=-3.036308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220505 1.196715 -0.111464 2 6 0 0.236266 1.040823 1.262142 3 6 0 1.292798 0.354257 1.878038 4 6 0 2.295679 -0.226738 1.084631 5 6 0 2.242901 -0.102431 -0.300233 6 6 0 1.209018 0.603219 -0.912948 7 1 0 1.221396 0.758165 -1.985916 8 1 0 3.034145 -0.532830 -0.901559 9 1 0 3.131017 -0.748315 1.536338 10 8 0 1.269315 0.300891 3.225411 11 6 0 2.319401 -0.395308 3.904643 12 1 0 2.045453 -0.381306 4.955079 13 1 0 2.401037 -1.426149 3.551621 14 1 0 3.273358 0.119373 3.770225 15 1 0 -0.541659 1.468353 1.883541 16 6 0 -0.599517 -1.746765 -0.568550 17 8 0 -0.369623 -2.072500 0.480113 18 6 0 -1.078064 -1.606649 -1.916003 19 6 0 -1.977839 -2.814298 -2.286759 20 1 0 -1.424875 -3.749185 -2.190603 21 1 0 -2.862092 -2.851342 -1.660092 22 1 0 -2.279713 -2.682142 -3.323860 23 1 0 -1.607891 -0.647737 -1.918113 24 1 0 -0.203904 -1.512220 -2.558651 25 1 0 -0.575943 1.757824 -0.577601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382513 0.000000 3 C 2.411983 1.402484 0.000000 4 C 2.786253 2.424748 1.404571 0.000000 5 C 2.411120 2.788302 2.419943 1.391433 0.000000 6 C 1.404198 2.422552 2.803320 2.420740 1.393656 7 H 2.169719 3.405915 3.885663 3.398878 2.150726 8 H 3.395901 3.871190 3.397848 2.141022 1.083007 9 H 3.869040 3.414057 2.170593 1.083454 2.139839 10 O 3.610711 2.338614 1.348635 2.432027 3.679770 11 C 4.803021 3.658515 2.392256 2.825145 4.215757 12 H 5.611634 4.351252 3.252034 3.881607 5.266409 13 H 5.005229 4.001737 2.683080 2.745128 4.076029 14 H 5.054511 4.045179 2.749210 2.878900 4.204719 15 H 2.152841 1.083553 2.146270 3.400306 3.871693 16 C 3.089569 3.438111 3.739110 3.664102 3.294718 17 O 3.374311 3.266718 3.256837 3.297895 3.363836 18 C 3.577917 4.340181 4.884761 4.721239 3.987755 19 C 5.064864 5.688490 6.171089 6.026997 5.395846 20 H 5.611775 6.133923 6.385752 6.080897 5.506804 21 H 5.318592 5.769595 6.329087 6.405049 5.955391 22 H 5.622820 6.420438 7.003020 6.811608 6.020902 23 H 3.163703 4.045512 4.881470 4.942830 4.212302 24 H 3.675211 4.616301 5.040641 4.601509 3.615911 25 H 1.080026 2.135047 3.390037 3.866227 3.388711 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 H 2.149843 2.475592 0.000000 9 H 3.394073 4.280468 2.449319 0.000000 10 O 4.149826 5.231570 4.565260 2.723919 0.000000 11 C 5.043728 6.102032 4.861003 2.528280 1.431338 12 H 6.008549 7.082011 5.941438 3.605681 2.014829 13 H 5.046942 6.068533 4.585811 2.248042 2.090425 14 H 5.140789 6.144246 4.723151 2.400706 2.084696 15 H 3.410818 4.311082 4.954583 4.303803 2.538348 16 C 2.985270 3.405778 3.845522 4.398220 4.698890 17 O 3.404732 4.077414 3.983120 3.888903 3.981930 18 C 3.334724 3.299204 4.369491 5.511059 5.965153 19 C 4.870610 4.805008 5.678368 6.707069 7.115647 20 H 5.245305 5.230761 5.647074 6.606926 7.279766 21 H 5.391304 5.459815 6.380948 7.110363 7.132549 22 H 5.364451 5.087590 6.222875 7.525770 8.024154 23 H 3.241948 3.160067 4.753429 5.865203 5.969427 24 H 3.029814 2.741196 3.766978 5.336122 6.238039 25 H 2.152128 2.492609 4.287748 4.948841 4.471077 11 12 13 14 15 11 C 0.000000 12 H 1.085661 0.000000 13 H 1.092667 1.785450 0.000000 14 H 1.092244 1.778289 1.788119 0.000000 15 H 3.967840 4.421395 4.451976 4.464715 0.000000 16 C 5.509625 6.274617 5.107046 6.107912 4.043894 17 O 4.665965 5.358922 4.186704 5.375914 3.812721 18 C 6.847630 7.646542 6.483181 7.365271 4.917307 19 C 7.915254 8.634266 7.428876 8.536307 6.147773 20 H 7.900640 8.628242 7.280607 8.518838 6.678430 21 H 7.990385 8.599161 7.542789 8.715345 6.049918 22 H 8.867509 9.619862 8.411847 9.434570 6.882184 23 H 7.027932 7.788368 6.826083 7.534735 4.479650 24 H 7.027711 7.924312 6.642932 7.403250 5.360127 25 H 5.754085 6.485225 6.004212 6.033674 2.478343 16 17 18 19 20 16 C 0.000000 17 O 1.121895 0.000000 18 C 1.436757 2.541708 0.000000 19 C 2.447783 3.285149 1.550958 0.000000 20 H 2.705912 3.325290 2.187726 1.090426 0.000000 21 H 2.744231 3.376311 2.190322 1.084430 1.775713 22 H 3.360018 4.300037 2.140725 1.088197 1.775838 23 H 2.011467 3.052006 1.095551 2.228620 3.118770 24 H 2.042553 3.094424 1.089067 2.217245 2.574926 25 H 3.504680 3.979034 3.655561 5.078468 5.800829 21 22 23 24 25 21 H 0.000000 22 H 1.770852 0.000000 23 H 2.548621 2.562474 0.000000 24 H 3.109118 2.502647 1.768841 0.000000 25 H 5.257631 5.491637 2.940853 3.841375 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.008245 1.544964 1.019935 2 6 0 1.001081 0.650112 1.322993 3 6 0 1.782732 0.100466 0.296411 4 6 0 1.489453 0.415911 -1.040489 5 6 0 0.440569 1.281684 -1.334369 6 6 0 -0.319820 1.851047 -0.314608 7 1 0 -1.083256 2.582948 -0.553157 8 1 0 0.238274 1.537918 -2.366999 9 1 0 2.088010 0.017591 -1.851008 10 8 0 2.788290 -0.713269 0.677862 11 6 0 3.611822 -1.308246 -0.330367 12 1 0 4.281404 -1.978712 0.199535 13 1 0 3.010316 -1.869394 -1.049550 14 1 0 4.196229 -0.546015 -0.850433 15 1 0 1.224797 0.384371 2.349355 16 6 0 -1.855653 -0.693899 -0.038373 17 8 0 -1.045234 -1.467950 -0.090464 18 6 0 -3.093987 0.031922 0.024749 19 6 0 -4.289312 -0.955507 -0.015903 20 1 0 -4.262422 -1.553956 -0.927037 21 1 0 -4.285436 -1.611515 0.847594 22 1 0 -5.198682 -0.357895 -0.007004 23 1 0 -3.027624 0.602362 0.957716 24 1 0 -3.094728 0.737715 -0.804662 25 1 0 -0.583160 1.993605 1.816585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6526462 0.5086786 0.4614996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.0616589816 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.94D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999606 0.026579 -0.006984 -0.005669 Ang= 3.22 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= 11940075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1995 154. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1964 136. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -539.265788407 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0043 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 -0.000988421 -0.006155996 -0.002452784 2 6 0.001668396 0.003068788 0.002606378 3 6 0.002516050 -0.002186409 -0.004444157 4 6 0.001335616 0.000592609 0.000892396 5 6 -0.000223493 0.001724432 0.001638132 6 6 0.000806514 0.000356719 0.001036170 7 1 -0.001329292 -0.000397461 0.000615762 8 1 0.000045603 -0.000551907 0.000095465 9 1 -0.002101791 0.000558971 -0.000648063 10 8 -0.001578143 -0.001023871 0.001282642 11 6 0.000471982 0.000740753 -0.000269705 12 1 -0.000077370 -0.000504823 0.000555912 13 1 -0.000623413 0.000296345 0.001061610 14 1 0.000120259 -0.000235030 -0.000290485 15 1 0.000929629 0.000557898 -0.000114284 16 6 0.004120686 -0.004282319 0.003843333 17 8 -0.000382570 0.003487221 -0.003738477 18 6 -0.004240224 0.000821549 0.003597274 19 6 0.002663325 -0.001529927 -0.000074205 20 1 -0.000926053 0.000911763 -0.001047894 21 1 -0.002098702 0.000374373 0.001312731 22 1 0.000318741 0.000636957 -0.000412846 23 1 -0.000813086 0.000035742 -0.003233190 24 1 0.002210172 0.000482065 -0.001399664 25 1 -0.001824416 0.002221556 -0.000412050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006155996 RMS 0.001919426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004593313 RMS 0.001149297 Search for a local minimum. Step number 34 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 28 31 32 34 33 DE= 5.29D-04 DEPred=-3.04D-04 R=-1.74D+00 Trust test=-1.74D+00 RLast= 8.34D-01 DXMaxT set to 4.14D-01 ITU= -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 ITU= 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00173 0.00335 0.00635 0.00845 Eigenvalues --- 0.01257 0.01431 0.01707 0.01808 0.01992 Eigenvalues --- 0.02242 0.02440 0.02754 0.02944 0.03399 Eigenvalues --- 0.04201 0.04902 0.05408 0.05954 0.06376 Eigenvalues --- 0.06725 0.09169 0.09712 0.09977 0.10440 Eigenvalues --- 0.12757 0.13750 0.15283 0.15580 0.15988 Eigenvalues --- 0.16050 0.16090 0.16200 0.16271 0.16760 Eigenvalues --- 0.17065 0.17610 0.19322 0.21095 0.21609 Eigenvalues --- 0.23625 0.24735 0.25162 0.28311 0.30033 Eigenvalues --- 0.31514 0.33419 0.33647 0.34439 0.34581 Eigenvalues --- 0.34810 0.34864 0.34892 0.34917 0.35117 Eigenvalues --- 0.35210 0.35677 0.35845 0.35973 0.37172 Eigenvalues --- 0.38559 0.40509 0.41396 0.43483 0.48233 Eigenvalues --- 0.53879 0.76854 1.10139 3.54900 RFO step: Lambda=-6.17813053D-04 EMin= 1.62623135D-04 Quartic linear search produced a step of -0.84046. Maximum step size ( 0.414) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.15045347 RMS(Int)= 0.02993395 Iteration 2 RMS(Cart)= 0.07467005 RMS(Int)= 0.00234982 Iteration 3 RMS(Cart)= 0.00359013 RMS(Int)= 0.00064754 Iteration 4 RMS(Cart)= 0.00000665 RMS(Int)= 0.00064753 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61257 0.00108 0.00522 -0.00338 0.00244 2.61501 R2 2.65355 -0.00182 -0.00283 -0.00370 -0.00585 2.64770 R3 5.83844 -0.00100 0.02308 -0.38771 -0.36462 5.47382 R4 2.04095 0.00268 0.00566 -0.00645 -0.00079 2.04017 R5 2.65031 -0.00045 -0.00307 0.00589 0.00275 2.65306 R6 2.04762 -0.00050 -0.00087 -0.00160 -0.00246 2.04515 R7 2.65425 -0.00233 -0.00622 0.00686 -0.00004 2.65422 R8 2.54855 0.00241 0.00900 -0.01123 -0.00223 2.54632 R9 2.62943 -0.00055 0.00145 0.00089 0.00174 2.63117 R10 2.04743 -0.00216 -0.00391 0.00368 -0.00023 2.04720 R11 2.63363 0.00060 -0.00432 0.00718 0.00294 2.63656 R12 2.04659 0.00019 0.00045 0.00012 0.00057 2.04716 R13 2.04878 -0.00069 -0.00136 0.00178 0.00042 2.04920 R14 2.70484 0.00032 -0.00057 -0.00729 -0.00786 2.69698 R15 2.05160 0.00055 0.00142 -0.00114 0.00028 2.05189 R16 2.06484 -0.00065 -0.00033 0.00159 0.00125 2.06610 R17 2.06404 0.00002 -0.00044 0.00113 0.00070 2.06474 R18 2.12007 -0.00459 -0.00476 0.01184 0.00708 2.12715 R19 2.71508 0.00239 0.00018 -0.01964 -0.01946 2.69562 R20 2.93089 -0.00026 -0.00140 0.01241 0.01101 2.94190 R21 2.07029 0.00044 0.00136 -0.00798 -0.00662 2.06367 R22 2.05804 0.00265 0.00631 0.00408 0.01039 2.06843 R23 2.06061 -0.00134 -0.00397 0.00937 0.00540 2.06601 R24 2.04928 0.00243 0.00519 -0.00752 -0.00233 2.04694 R25 2.05639 0.00040 0.00138 -0.00691 -0.00553 2.05086 A1 2.10763 -0.00072 -0.00261 0.01157 0.00504 2.11266 A2 1.61340 0.00201 -0.00829 0.09752 0.08986 1.70326 A3 2.08956 -0.00043 -0.00429 0.00143 -0.00485 2.08471 A4 1.26582 -0.00183 0.05317 0.00011 0.05334 1.31916 A5 2.08561 0.00117 0.00709 -0.01045 -0.00498 2.08063 A6 1.80841 0.00048 -0.00845 -0.01697 -0.02558 1.78283 A7 2.09452 0.00040 0.00123 -0.01067 -0.00856 2.08596 A8 2.11427 -0.00004 0.00046 0.00146 0.00142 2.11569 A9 2.07391 -0.00034 -0.00136 0.00943 0.00758 2.08149 A10 2.08555 0.00040 0.00196 0.00394 0.00551 2.09106 A11 2.03196 -0.00283 -0.00721 0.00053 -0.00649 2.02547 A12 2.16568 0.00244 0.00525 -0.00448 0.00096 2.16663 A13 2.09228 -0.00058 -0.00240 0.00466 0.00134 2.09363 A14 2.11078 -0.00003 0.00019 -0.01568 -0.01504 2.09574 A15 2.07967 0.00061 0.00255 0.00980 0.01278 2.09246 A16 2.10708 0.00083 0.00286 -0.00982 -0.00710 2.09998 A17 2.08220 -0.00069 -0.00369 0.01168 0.00810 2.09030 A18 2.09337 -0.00012 0.00126 -0.00189 -0.00053 2.09284 A19 2.07751 -0.00027 0.00038 0.00304 0.00468 2.08219 A20 2.10891 -0.00081 -0.00463 -0.00473 -0.00982 2.09909 A21 2.09324 0.00110 0.00600 -0.00096 0.00461 2.09785 A22 2.07210 0.00270 0.00132 -0.00040 0.00092 2.07302 A23 1.84185 0.00030 0.00096 0.00043 0.00137 1.84323 A24 1.93946 -0.00002 -0.00106 -0.00370 -0.00476 1.93471 A25 1.93174 0.00032 0.00356 0.00755 0.01110 1.94284 A26 1.92156 -0.00097 -0.00696 0.00264 -0.00433 1.91723 A27 1.91068 0.00021 0.00168 -0.00043 0.00123 1.91191 A28 1.91722 0.00016 0.00169 -0.00611 -0.00441 1.91281 A29 1.65483 -0.00226 0.01390 0.00991 0.02365 1.67848 A30 1.70544 0.00045 -0.04605 0.00266 -0.04355 1.66189 A31 2.90952 0.00186 0.03190 -0.01323 0.01881 2.92833 A32 1.91929 0.00124 0.01012 -0.02274 -0.01261 1.90668 A33 1.82166 0.00200 0.01869 -0.03369 -0.01493 1.80673 A34 1.86975 -0.00115 -0.00490 0.02619 0.02119 1.89094 A35 1.98287 -0.00201 -0.01442 0.04828 0.03408 2.01694 A36 1.97372 0.00022 -0.00124 -0.01498 -0.01608 1.95765 A37 1.88720 -0.00015 -0.00663 -0.00501 -0.01141 1.87580 A38 1.93083 0.00119 0.00487 0.01004 0.01492 1.94575 A39 1.94068 -0.00029 0.00057 -0.02444 -0.02385 1.91683 A40 1.86941 -0.00137 -0.00943 0.00649 -0.00300 1.86641 A41 1.91055 0.00014 0.00704 -0.01183 -0.00470 1.90585 A42 1.90587 -0.00015 -0.00172 0.00826 0.00648 1.91235 A43 1.90571 0.00046 -0.00192 0.01258 0.01060 1.91631 D1 0.06993 -0.00117 -0.04906 -0.05276 -0.10182 -0.03189 D2 -3.10570 -0.00039 -0.03352 -0.04492 -0.07854 3.09895 D3 1.31038 -0.00197 0.00854 0.00546 0.01390 1.32428 D4 -1.86525 -0.00119 0.02408 0.01330 0.03718 -1.82806 D5 -3.10190 -0.00028 -0.00723 0.04544 0.03848 -3.06342 D6 0.00567 0.00050 0.00831 0.05328 0.06176 0.06742 D7 -0.04609 0.00060 0.02359 0.02637 0.05018 0.00410 D8 -3.09736 0.00031 -0.00383 0.06005 0.05637 -3.04099 D9 -1.48108 -0.00097 -0.00085 -0.08906 -0.09004 -1.57111 D10 1.75083 -0.00127 -0.02827 -0.05537 -0.08385 1.66699 D11 3.12567 -0.00026 -0.01827 -0.07182 -0.08979 3.03588 D12 0.07440 -0.00055 -0.04569 -0.03813 -0.08360 -0.00921 D13 -0.23864 -0.00002 -0.22217 -0.06744 -0.29155 -0.53019 D14 2.82510 0.00046 -0.21701 -0.07158 -0.29107 2.53404 D15 1.88278 -0.00121 -0.22909 -0.08868 -0.31516 1.56762 D16 -1.33666 -0.00073 -0.22393 -0.09283 -0.31468 -1.65133 D17 -2.35738 -0.00029 -0.21362 -0.09578 -0.30928 -2.66665 D18 0.70637 0.00020 -0.20846 -0.09993 -0.30879 0.39758 D19 -0.05368 0.00095 0.04303 0.03554 0.07846 0.02479 D20 3.08707 0.00114 0.04557 0.02786 0.07338 -3.12274 D21 3.12116 0.00018 0.02783 0.02802 0.05575 -3.10627 D22 -0.02128 0.00037 0.03037 0.02034 0.05067 0.02939 D23 0.01445 -0.00020 -0.01209 0.00773 -0.00455 0.00990 D24 3.12383 0.00020 0.00783 -0.03641 -0.02844 3.09538 D25 -3.12622 -0.00040 -0.01486 0.01603 0.00097 -3.12525 D26 -0.01685 0.00000 0.00506 -0.02812 -0.02292 -0.03977 D27 3.13453 -0.00063 0.03147 -0.00194 0.02950 -3.11915 D28 -0.00795 -0.00043 0.03415 -0.01000 0.02417 0.01622 D29 0.00895 -0.00037 -0.01323 -0.03369 -0.04695 -0.03800 D30 3.11512 0.00025 0.00952 -0.03464 -0.02497 3.09015 D31 -3.10100 -0.00075 -0.03279 0.01014 -0.02259 -3.12359 D32 0.00517 -0.00013 -0.01003 0.00919 -0.00061 0.00456 D33 0.00636 0.00020 0.00780 0.01667 0.02475 0.03111 D34 3.05846 0.00039 0.03461 -0.01690 0.01780 3.07626 D35 -3.09959 -0.00041 -0.01507 0.01736 0.00257 -3.09702 D36 -0.04749 -0.00022 0.01174 -0.01622 -0.00438 -0.05187 D37 -3.05623 -0.00012 -0.08030 -0.01011 -0.09040 3.13656 D38 -0.97370 -0.00111 -0.08863 -0.00868 -0.09729 -1.07099 D39 1.16148 -0.00070 -0.08472 -0.01377 -0.09851 1.06297 D40 -2.82583 0.00075 -0.12720 0.10989 -0.01737 -2.84320 D41 -0.69289 0.00021 -0.12760 0.13531 0.00763 -0.68526 D42 1.30595 0.00046 -0.12868 0.12537 -0.00334 1.30261 D43 -0.02791 0.00009 -0.15650 0.11121 -0.04523 -0.07314 D44 2.10503 -0.00046 -0.15690 0.13663 -0.02023 2.08479 D45 -2.17931 -0.00020 -0.15798 0.12669 -0.03120 -2.21051 D46 -1.02645 0.00039 -0.05629 0.08493 0.02864 -0.99781 D47 1.10045 0.00118 -0.04350 0.06009 0.01651 1.11696 D48 -3.10191 0.00072 -0.05126 0.06545 0.01415 -3.08775 D49 -3.06072 -0.00171 -0.07746 0.11238 0.03491 -3.02580 D50 -0.93383 -0.00091 -0.06467 0.08754 0.02279 -0.91104 D51 1.14701 -0.00137 -0.07243 0.09290 0.02043 1.16744 D52 1.06276 -0.00006 -0.05628 0.09247 0.03631 1.09908 D53 -3.09353 0.00073 -0.04349 0.06763 0.02419 -3.06934 D54 -1.01270 0.00028 -0.05125 0.07299 0.02183 -0.99087 Item Value Threshold Converged? Maximum Force 0.004593 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.774635 0.001800 NO RMS Displacement 0.203600 0.001200 NO Predicted change in Energy=-3.713473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237162 0.977000 -0.197201 2 6 0 0.214165 0.906128 1.184597 3 6 0 1.283204 0.300673 1.864026 4 6 0 2.377447 -0.199528 1.139322 5 6 0 2.404344 -0.083100 -0.247896 6 6 0 1.328147 0.488017 -0.927773 7 1 0 1.376257 0.633137 -2.001333 8 1 0 3.270959 -0.426647 -0.799721 9 1 0 3.223965 -0.628826 1.661549 10 8 0 1.178269 0.249602 3.206415 11 6 0 2.245217 -0.328721 3.957421 12 1 0 1.943668 -0.254887 4.997903 13 1 0 2.388080 -1.378115 3.685880 14 1 0 3.178750 0.218906 3.807669 15 1 0 -0.609031 1.317985 1.753794 16 6 0 -0.435371 -1.788971 -0.733389 17 8 0 0.040296 -2.211345 0.195271 18 6 0 -1.197689 -1.512040 -1.906830 19 6 0 -2.087285 -2.744452 -2.243526 20 1 0 -1.486258 -3.648238 -2.374706 21 1 0 -2.805913 -2.906747 -1.449456 22 1 0 -2.606932 -2.516035 -3.168515 23 1 0 -1.736880 -0.597487 -1.651024 24 1 0 -0.504656 -1.268928 -2.718420 25 1 0 -0.548741 1.506326 -0.714628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383806 0.000000 3 C 2.408377 1.403938 0.000000 4 C 2.784121 2.429879 1.404552 0.000000 5 C 2.413102 2.797766 2.421663 1.392354 0.000000 6 C 1.401102 2.424434 2.798439 2.417981 1.395209 7 H 2.161174 3.402225 3.880746 3.399915 2.155110 8 H 3.396642 3.880437 3.402310 2.147052 1.083308 9 H 3.867120 3.412105 2.161370 1.083333 2.148389 10 O 3.605467 2.334153 1.347452 2.431588 3.680518 11 C 4.795631 3.652201 2.388286 2.824156 4.215488 12 H 5.605248 4.345162 3.250545 3.883282 5.268788 13 H 5.025071 4.024933 2.712606 2.806090 4.141488 14 H 5.026592 4.017653 2.716160 2.817312 4.139869 15 H 2.153763 1.082249 2.151192 3.405800 3.879463 16 C 2.896618 3.371072 3.750557 3.734344 3.348087 17 O 3.218437 3.275307 3.261871 3.225045 3.211627 18 C 3.343195 4.171066 4.864166 4.876815 4.215279 19 C 4.841458 5.511392 6.124130 6.152571 5.589282 20 H 5.394862 6.025141 6.421111 6.258611 5.689492 21 H 5.090378 5.531467 6.163407 6.395157 6.046777 22 H 5.396191 6.214449 6.956542 6.983387 6.289840 23 H 2.913667 3.756086 4.720505 4.987192 4.402624 24 H 3.457027 4.525607 5.163226 4.932779 3.996494 25 H 1.079611 2.132913 3.385125 3.861300 3.385974 6 7 8 9 10 6 C 0.000000 7 H 1.084392 0.000000 8 H 2.151169 2.481312 0.000000 9 H 3.397949 4.292235 2.470007 0.000000 10 O 4.143769 5.225604 4.570097 2.709819 0.000000 11 C 5.037182 6.098115 4.867457 2.513769 1.427181 12 H 6.003699 7.078124 5.950096 3.593083 2.012405 13 H 5.088389 6.116642 4.669623 2.314747 2.083985 14 H 5.091322 6.096316 4.653308 2.307926 2.089108 15 H 3.410617 4.302483 4.961703 4.300051 2.538896 16 C 2.886600 3.279679 3.949330 4.524644 4.720346 17 O 3.194737 3.834181 3.822609 3.845788 4.051941 18 C 3.367288 3.352002 4.729966 5.750167 5.907100 19 C 4.883159 4.843852 6.013948 6.923501 7.023536 20 H 5.207984 5.163679 5.957377 6.898870 7.310388 21 H 5.374666 5.506896 6.595561 7.157284 6.892995 22 H 5.434161 5.210125 6.672805 7.803233 7.913042 23 H 3.331036 3.365825 5.082553 5.965241 5.728033 24 H 3.106837 2.769459 4.318114 5.787614 6.343646 25 H 2.145947 2.474608 4.281790 4.943520 4.465030 11 12 13 14 15 11 C 0.000000 12 H 1.085811 0.000000 13 H 1.093331 1.783409 0.000000 14 H 1.092614 1.779484 1.786187 0.000000 15 H 3.964132 4.417515 4.470412 4.446759 0.000000 16 C 5.596569 6.392257 5.260287 6.141225 3.983643 17 O 4.749708 5.524113 4.288440 5.367069 3.912389 18 C 6.902411 7.689206 6.644854 7.403032 4.664303 19 C 7.940912 8.653601 7.553385 8.551583 5.887885 20 H 8.064672 8.811049 7.542855 8.656723 6.517469 21 H 7.835462 8.435599 7.462303 8.557059 5.738943 22 H 8.894193 9.618271 8.557321 9.466845 6.551369 23 H 6.883602 7.607367 6.790230 7.391024 4.066184 24 H 7.280978 8.158689 7.028151 7.640089 5.167563 25 H 5.744705 6.476648 6.025727 6.000233 2.476330 16 17 18 19 20 16 C 0.000000 17 O 1.125642 0.000000 18 C 1.426458 2.537807 0.000000 19 C 2.433573 3.280021 1.556787 0.000000 20 H 2.693540 3.316597 2.205793 1.093284 0.000000 21 H 2.716918 3.360003 2.177334 1.083196 1.774087 22 H 3.342774 4.291353 2.141453 1.085271 1.779867 23 H 1.988872 3.028481 1.092049 2.254618 3.145411 24 H 2.053192 3.110422 1.094567 2.215268 2.596690 25 H 3.297300 3.872462 3.309534 4.772186 5.495846 21 22 23 24 25 21 H 0.000000 22 H 1.774095 0.000000 23 H 2.552674 2.596266 0.000000 24 H 3.096532 2.485443 1.763106 0.000000 25 H 5.010990 5.141702 2.591243 3.423326 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.152219 1.309706 1.074601 2 6 0 0.878125 0.434094 1.368903 3 6 0 1.759899 0.036540 0.351324 4 6 0 1.607226 0.552760 -0.945972 5 6 0 0.590634 1.465035 -1.216054 6 6 0 -0.307249 1.835944 -0.214634 7 1 0 -1.060324 2.591401 -0.409742 8 1 0 0.505126 1.897623 -2.205555 9 1 0 2.310732 0.282386 -1.724167 10 8 0 2.723176 -0.834717 0.709984 11 6 0 3.668572 -1.256418 -0.272482 12 1 0 4.337728 -1.940475 0.240629 13 1 0 3.169265 -1.773520 -1.096296 14 1 0 4.239523 -0.410684 -0.663064 15 1 0 1.023902 0.056453 2.372595 16 6 0 -1.886897 -0.579406 -0.271708 17 8 0 -1.064064 -1.233649 -0.674177 18 6 0 -3.101710 0.002919 0.197237 19 6 0 -4.263522 -1.017186 0.015132 20 1 0 -4.360334 -1.331864 -1.027401 21 1 0 -4.088474 -1.887916 0.635212 22 1 0 -5.174431 -0.518533 0.330416 23 1 0 -2.872044 0.276228 1.229287 24 1 0 -3.275741 0.930349 -0.357438 25 1 0 -0.784982 1.671551 1.870992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7011081 0.5044766 0.4654046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 674.3560646246 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.07D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999345 -0.035441 0.003091 -0.006575 Ang= -4.15 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997956 -0.063122 0.009975 -0.000568 Ang= -7.33 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= 11501292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1220 422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1257 386. Error on total polarization charges = 0.01676 SCF Done: E(RB3LYP) = -539.264806318 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003352479 0.005513776 0.000344786 2 6 0.002262697 -0.003079038 0.001419632 3 6 -0.001850362 0.000194985 -0.004525153 4 6 0.001803756 0.001809263 -0.000037440 5 6 -0.003494199 0.001124239 0.001049073 6 6 0.003542968 -0.001185896 -0.000713821 7 1 -0.000321361 -0.000778748 0.000634116 8 1 -0.000118833 -0.000618853 0.000702481 9 1 -0.001557836 -0.000366780 -0.002124687 10 8 -0.001156680 0.001122483 0.001121247 11 6 0.002055931 -0.001685674 0.001085610 12 1 0.000026938 -0.000317824 0.000509602 13 1 -0.000309639 0.000344586 0.000840785 14 1 -0.000579982 0.000463430 0.000015403 15 1 0.000065669 -0.000357932 0.000509272 16 6 0.015764652 -0.003828810 0.013263778 17 8 -0.007176452 0.001183262 -0.008683518 18 6 -0.000785052 -0.005028080 -0.003375140 19 6 0.002582367 0.001567871 0.002104021 20 1 -0.000856204 0.004269728 -0.000674890 21 1 -0.003675719 -0.001082061 0.001022164 22 1 -0.001206226 0.000143734 -0.001627332 23 1 -0.006033059 0.000327908 -0.003953050 24 1 0.001544379 0.000050776 0.002016530 25 1 -0.003880232 0.000213654 -0.000923470 ------------------------------------------------------------------- Cartesian Forces: Max 0.015764652 RMS 0.003412451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010638448 RMS 0.002035972 Search for a local minimum. Step number 35 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.14088812 RMS(Int)= 0.02946536 Iteration 2 RMS(Cart)= 0.07152222 RMS(Int)= 0.00226560 Iteration 3 RMS(Cart)= 0.00346417 RMS(Int)= 0.00000252 Iteration 4 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 29 30 28 31 32 34 33 DE= 5.29D-04 DEPred=-3.71D-04 R=-1.42D+00 Trust test=-1.42D+00 RLast= 8.34D-01 DXMaxT set to 2.07D-01 ITU= -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84046. Iteration 1 RMS(Cart)= 0.14059134 RMS(Int)= 0.01313738 Iteration 2 RMS(Cart)= 0.02479006 RMS(Int)= 0.00057606 Iteration 3 RMS(Cart)= 0.00052493 RMS(Int)= 0.00049430 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00049430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61257 0.00108 0.00522 0.00000 0.00796 2.62053 R2 2.65355 -0.00182 -0.00283 0.00000 -0.00820 2.64535 R3 5.83844 -0.00100 0.02308 0.00000 -0.34154 5.49690 R4 2.04095 0.00268 0.00566 0.00000 0.00488 2.04583 R5 2.65031 -0.00045 -0.00307 0.00000 -0.00049 2.64982 R6 2.04762 -0.00050 -0.00087 0.00000 -0.00333 2.04429 R7 2.65425 -0.00233 -0.00622 0.00000 -0.00673 2.64752 R8 2.54855 0.00241 0.00900 0.00000 0.00676 2.55531 R9 2.62943 -0.00055 0.00145 0.00000 0.00288 2.63231 R10 2.04743 -0.00216 -0.00391 0.00000 -0.00414 2.04329 R11 2.63363 0.00060 -0.00432 0.00000 -0.00121 2.63242 R12 2.04659 0.00019 0.00045 0.00000 0.00102 2.04760 R13 2.04878 -0.00069 -0.00136 0.00000 -0.00094 2.04784 R14 2.70484 0.00032 -0.00057 0.00000 -0.00843 2.69641 R15 2.05160 0.00055 0.00142 0.00000 0.00171 2.05331 R16 2.06484 -0.00065 -0.00033 0.00000 0.00092 2.06576 R17 2.06404 0.00002 -0.00044 0.00000 0.00026 2.06430 R18 2.12007 -0.00459 -0.00476 0.00000 0.00232 2.12240 R19 2.71508 0.00239 0.00018 0.00000 -0.01929 2.69579 R20 2.93089 -0.00026 -0.00140 0.00000 0.00962 2.94050 R21 2.07029 0.00044 0.00136 0.00000 -0.00526 2.06503 R22 2.05804 0.00265 0.00631 0.00000 0.01671 2.07474 R23 2.06061 -0.00134 -0.00397 0.00000 0.00143 2.06204 R24 2.04928 0.00243 0.00519 0.00000 0.00286 2.05213 R25 2.05639 0.00040 0.00138 0.00000 -0.00415 2.05224 A1 2.10763 -0.00072 -0.00261 0.00000 -0.00073 2.10690 A2 1.61340 0.00201 -0.00829 0.00000 0.08259 1.69599 A3 2.08956 -0.00043 -0.00429 0.00000 -0.00995 2.07961 A4 1.26582 -0.00183 0.05317 0.00000 0.10646 1.37228 A5 2.08561 0.00117 0.00709 0.00000 0.00117 2.08678 A6 1.80841 0.00048 -0.00845 0.00000 -0.03399 1.77442 A7 2.09452 0.00040 0.00123 0.00000 -0.00727 2.08724 A8 2.11427 -0.00004 0.00046 0.00000 0.00170 2.11597 A9 2.07391 -0.00034 -0.00136 0.00000 0.00605 2.07996 A10 2.08555 0.00040 0.00196 0.00000 0.00683 2.09238 A11 2.03196 -0.00283 -0.00721 0.00000 -0.01337 2.01859 A12 2.16568 0.00244 0.00525 0.00000 0.00653 2.17221 A13 2.09228 -0.00058 -0.00240 0.00000 -0.00169 2.09060 A14 2.11078 -0.00003 0.00019 0.00000 -0.01432 2.09647 A15 2.07967 0.00061 0.00255 0.00000 0.01588 2.09555 A16 2.10708 0.00083 0.00286 0.00000 -0.00451 2.10257 A17 2.08220 -0.00069 -0.00369 0.00000 0.00434 2.08654 A18 2.09337 -0.00012 0.00126 0.00000 0.00067 2.09403 A19 2.07751 -0.00027 0.00038 0.00000 0.00581 2.08332 A20 2.10891 -0.00081 -0.00463 0.00000 -0.01472 2.09419 A21 2.09324 0.00110 0.00600 0.00000 0.01035 2.10359 A22 2.07210 0.00270 0.00132 0.00000 0.00224 2.07435 A23 1.84185 0.00030 0.00096 0.00000 0.00231 1.84417 A24 1.93946 -0.00002 -0.00106 0.00000 -0.00582 1.93364 A25 1.93174 0.00032 0.00356 0.00000 0.01465 1.94639 A26 1.92156 -0.00097 -0.00696 0.00000 -0.01131 1.91026 A27 1.91068 0.00021 0.00168 0.00000 0.00288 1.91356 A28 1.91722 0.00016 0.00169 0.00000 -0.00273 1.91449 A29 1.65483 -0.00226 0.01390 0.00000 0.03787 1.69270 A30 1.70544 0.00045 -0.04605 0.00000 -0.08930 1.61615 A31 2.90952 0.00186 0.03190 0.00000 0.05037 2.95989 A32 1.91929 0.00124 0.01012 0.00000 -0.00258 1.91672 A33 1.82166 0.00200 0.01869 0.00000 0.00345 1.82511 A34 1.86975 -0.00115 -0.00490 0.00000 0.01632 1.88607 A35 1.98287 -0.00201 -0.01442 0.00000 0.01979 2.00266 A36 1.97372 0.00022 -0.00124 0.00000 -0.01729 1.95643 A37 1.88720 -0.00015 -0.00663 0.00000 -0.01804 1.86917 A38 1.93083 0.00119 0.00487 0.00000 0.01988 1.95071 A39 1.94068 -0.00029 0.00057 0.00000 -0.02329 1.91739 A40 1.86941 -0.00137 -0.00943 0.00000 -0.01246 1.85695 A41 1.91055 0.00014 0.00704 0.00000 0.00244 1.91299 A42 1.90587 -0.00015 -0.00172 0.00000 0.00484 1.91071 A43 1.90571 0.00046 -0.00192 0.00000 0.00853 1.91424 D1 0.06993 -0.00117 -0.04906 0.00000 -0.15066 -0.08074 D2 3.17749 -0.00039 -0.03352 0.00000 -0.11190 3.06559 D3 1.31038 -0.00197 0.00854 0.00000 0.02260 1.33298 D4 -1.86525 -0.00119 0.02408 0.00000 0.06137 -1.80388 D5 -3.10190 -0.00028 -0.00723 0.00000 0.03093 -3.07096 D6 0.00567 0.00050 0.00831 0.00000 0.06970 0.07536 D7 -0.04609 0.00060 0.02359 0.00000 0.07380 0.02771 D8 -3.09736 0.00031 -0.00383 0.00000 0.05260 -3.04475 D9 -1.48108 -0.00097 -0.00085 0.00000 -0.09064 -1.57172 D10 1.75083 -0.00127 -0.02827 0.00000 -0.11184 1.63900 D11 3.12567 -0.00026 -0.01827 0.00000 -0.10834 3.01732 D12 0.07440 -0.00055 -0.04569 0.00000 -0.12954 -0.05514 D13 -0.23864 -0.00002 -0.22217 0.00000 -0.51591 -0.75455 D14 2.82510 0.00046 -0.21701 0.00000 -0.50919 2.31592 D15 1.88278 -0.00121 -0.22909 0.00000 -0.54315 1.33963 D16 -1.33666 -0.00073 -0.22393 0.00000 -0.53643 -1.87309 D17 -2.35738 -0.00029 -0.21362 0.00000 -0.52343 -2.88080 D18 0.70637 0.00020 -0.20846 0.00000 -0.51671 0.18966 D19 -0.05368 0.00095 0.04303 0.00000 0.12141 0.06774 D20 -3.19612 0.00114 0.04557 0.00000 0.11886 -3.07726 D21 -3.16202 0.00018 0.02783 0.00000 0.08353 -3.07849 D22 -0.02128 0.00037 0.03037 0.00000 0.08098 0.05970 D23 0.01445 -0.00020 -0.01209 0.00000 -0.01670 -0.00224 D24 3.12383 0.00020 0.00783 0.00000 -0.02079 3.10303 D25 -3.12622 -0.00040 -0.01486 0.00000 -0.01390 -3.14012 D26 -0.01685 0.00000 0.00506 0.00000 -0.01800 -0.03484 D27 -3.14865 -0.00063 0.03147 0.00000 0.06099 -3.08767 D28 -0.00795 -0.00043 0.03415 0.00000 0.05830 0.05035 D29 0.00895 -0.00037 -0.01323 0.00000 -0.06022 -0.05127 D30 3.11512 0.00025 0.00952 0.00000 -0.01540 3.09972 D31 -3.10100 -0.00075 -0.03279 0.00000 -0.05557 3.12662 D32 0.00517 -0.00013 -0.01003 0.00000 -0.01075 -0.00558 D33 0.00636 0.00020 0.00780 0.00000 0.03249 0.03885 D34 3.05846 0.00039 0.03461 0.00000 0.05248 3.11093 D35 -3.09959 -0.00041 -0.01507 0.00000 -0.01259 -3.11218 D36 -0.04749 -0.00022 0.01174 0.00000 0.00739 -0.04009 D37 3.22696 -0.00012 -0.08030 0.00000 -0.17068 3.05627 D38 -0.97370 -0.00111 -0.08863 0.00000 -0.18591 -1.15961 D39 1.16148 -0.00070 -0.08472 0.00000 -0.18325 0.97823 D40 -2.82583 0.00075 -0.12720 0.00000 -0.14432 -2.97015 D41 -0.69289 0.00021 -0.12760 0.00000 -0.12003 -0.81293 D42 1.30595 0.00046 -0.12868 0.00000 -0.13191 1.17404 D43 -0.02791 0.00009 -0.15650 0.00000 -0.20168 -0.22959 D44 2.10503 -0.00046 -0.15690 0.00000 -0.17739 1.92764 D45 -2.17931 -0.00020 -0.15798 0.00000 -0.18927 -2.36858 D46 -1.02645 0.00039 -0.05629 0.00000 -0.02751 -1.05396 D47 1.10045 0.00118 -0.04350 0.00000 -0.02692 1.07353 D48 -3.10191 0.00072 -0.05126 0.00000 -0.03691 -3.13881 D49 -3.06072 -0.00171 -0.07746 0.00000 -0.04267 -3.10339 D50 -0.93383 -0.00091 -0.06467 0.00000 -0.04208 -0.97590 D51 1.14701 -0.00137 -0.07243 0.00000 -0.05207 1.09494 D52 1.06276 -0.00006 -0.05628 0.00000 -0.01997 1.04279 D53 -3.09353 0.00073 -0.04349 0.00000 -0.01938 -3.11291 D54 -1.01270 0.00028 -0.05125 0.00000 -0.02937 -1.04206 Item Value Threshold Converged? Maximum Force 0.010638 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.557353 0.001800 NO RMS Displacement 0.157430 0.001200 NO Predicted change in Energy=-2.893525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319420 0.939182 -0.285256 2 6 0 0.247026 0.883587 1.098463 3 6 0 1.289371 0.287911 1.822979 4 6 0 2.430721 -0.172426 1.153477 5 6 0 2.522688 -0.038129 -0.229939 6 6 0 1.462729 0.494953 -0.959874 7 1 0 1.543973 0.626144 -2.032504 8 1 0 3.423305 -0.359759 -0.739364 9 1 0 3.251969 -0.599863 1.712028 10 8 0 1.101787 0.207262 3.159688 11 6 0 2.147643 -0.325909 3.970798 12 1 0 1.810773 -0.210136 4.997315 13 1 0 2.302865 -1.386467 3.756060 14 1 0 3.083298 0.219416 3.827730 15 1 0 -0.602403 1.288031 1.632475 16 6 0 -0.360685 -1.842415 -0.796613 17 8 0 0.280521 -2.290199 0.009460 18 6 0 -1.311312 -1.492937 -1.801214 19 6 0 -2.135983 -2.748585 -2.206863 20 1 0 -1.499410 -3.537982 -2.609741 21 1 0 -2.682604 -3.124475 -1.347107 22 1 0 -2.835469 -2.422260 -2.970818 23 1 0 -1.897285 -0.685077 -1.356085 24 1 0 -0.765492 -1.064728 -2.652165 25 1 0 -0.456276 1.458566 -0.833503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386726 0.000000 3 C 2.410314 1.402226 0.000000 4 C 2.786255 2.426255 1.401007 0.000000 5 C 2.410931 2.791568 2.416991 1.392959 0.000000 6 C 1.399859 2.421926 2.795924 2.418400 1.393016 7 H 2.156479 3.398721 3.878656 3.402133 2.156010 8 H 3.395227 3.874567 3.396874 2.145499 1.083546 9 H 3.867511 3.406870 2.156906 1.081263 2.149100 10 O 3.607692 2.331669 1.352214 2.436209 3.683579 11 C 4.801754 3.650415 2.393017 2.835663 4.227253 12 H 5.608085 4.340804 3.255199 3.893693 5.278314 13 H 5.067043 4.054927 2.750911 2.874661 4.213612 14 H 5.007368 3.991799 2.691076 2.780472 4.104301 15 H 2.156187 1.081791 2.148335 3.400325 3.872141 16 C 2.908833 3.375161 3.758089 3.792579 3.448247 17 O 3.243035 3.355588 3.309574 3.227553 3.186918 18 C 3.297366 4.060100 4.803097 4.947399 4.391460 19 C 4.829203 5.458625 6.098605 6.227621 5.740907 20 H 5.362497 6.029186 6.485658 6.398023 5.838638 21 H 5.162653 5.534266 6.121307 6.411989 6.153751 22 H 5.335248 6.081896 6.880394 7.057218 6.473511 23 H 2.949351 3.617124 4.605207 5.029149 4.606832 24 H 3.285567 4.346071 5.106761 5.049246 4.211081 25 H 1.082608 2.134884 3.387420 3.865615 3.388010 6 7 8 9 10 6 C 0.000000 7 H 1.083673 0.000000 8 H 2.150120 2.485176 0.000000 9 H 3.396919 4.294399 2.469075 0.000000 10 O 4.145340 5.227796 4.573136 2.714858 0.000000 11 C 5.045240 6.108228 4.879968 2.529156 1.426879 12 H 6.008859 7.084413 5.960884 3.608607 2.013394 13 H 5.146416 6.175272 4.745351 2.386967 2.082839 14 H 5.061948 6.072667 4.616210 2.275052 2.091128 15 H 3.407934 4.298499 4.954508 4.292628 2.530752 16 C 2.968970 3.353943 4.064496 4.570391 4.689597 17 O 3.177153 3.777696 3.763566 3.819093 4.103137 18 C 3.514949 3.563236 4.982792 5.827862 5.772718 19 C 5.002624 4.996125 6.226212 7.000338 6.929651 20 H 5.268861 5.189925 6.150815 7.062989 7.353869 21 H 5.516701 5.692175 6.730165 7.138005 6.762639 22 H 5.570327 5.417815 6.957410 7.893483 7.745933 23 H 3.583176 3.744209 5.366083 5.994613 5.493897 24 H 3.203345 2.928592 4.658519 5.949980 6.235570 25 H 2.151070 2.476192 4.285594 4.946508 4.465299 11 12 13 14 15 11 C 0.000000 12 H 1.086565 0.000000 13 H 1.093155 1.779501 0.000000 14 H 1.092383 1.780945 1.786917 0.000000 15 H 3.954151 4.403416 4.483652 4.421026 0.000000 16 C 5.596401 6.399154 5.294262 6.123456 3.969709 17 O 4.799664 5.616675 4.352427 5.360309 4.027091 18 C 6.829527 7.590322 6.630000 7.343688 4.475103 19 C 7.898246 8.597720 7.557459 8.512710 5.778118 20 H 8.180580 8.938633 7.720733 8.749873 6.487790 21 H 7.709952 8.302740 7.342879 8.438375 5.716236 22 H 8.798416 9.485368 8.527967 9.393110 6.320059 23 H 6.698218 7.371632 6.653362 7.245430 3.808065 24 H 7.272953 8.116774 7.112220 7.645341 4.890829 25 H 5.748569 6.474760 6.063923 5.982572 2.476182 16 17 18 19 20 16 C 0.000000 17 O 1.123125 0.000000 18 C 1.426552 2.539311 0.000000 19 C 2.441645 3.310845 1.556048 0.000000 20 H 2.731130 3.403722 2.207103 1.091184 0.000000 21 H 2.708879 3.363985 2.179121 1.085941 1.779095 22 H 3.344839 4.313802 2.134168 1.086000 1.777714 23 H 2.003392 3.030507 1.092768 2.244742 3.141500 24 H 2.052253 3.111297 1.097908 2.216284 2.580198 25 H 3.302571 3.912378 3.221633 4.733672 5.404502 21 22 23 24 25 21 H 0.000000 22 H 1.775644 0.000000 23 H 2.562708 2.550561 0.000000 24 H 3.101782 2.495845 1.762076 0.000000 25 H 5.120995 5.028866 2.635299 3.125725 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.170178 1.276608 1.096078 2 6 0 0.830321 0.357901 1.375343 3 6 0 1.735267 -0.007767 0.368568 4 6 0 1.674313 0.615324 -0.884773 5 6 0 0.712371 1.593742 -1.124985 6 6 0 -0.228306 1.914186 -0.148800 7 1 0 -0.959242 2.694832 -0.323930 8 1 0 0.693409 2.100856 -2.082349 9 1 0 2.392698 0.361983 -1.652152 10 8 0 2.628965 -0.965424 0.704248 11 6 0 3.624153 -1.342114 -0.246378 12 1 0 4.269487 -2.048376 0.268753 13 1 0 3.168746 -1.829793 -1.112266 14 1 0 4.210632 -0.481113 -0.575043 15 1 0 0.924887 -0.087601 2.356595 16 6 0 -1.909849 -0.520929 -0.388415 17 8 0 -1.106064 -1.020154 -0.993487 18 6 0 -3.066776 -0.102086 0.333487 19 6 0 -4.264393 -1.037799 -0.000341 20 1 0 -4.509064 -1.018257 -1.063561 21 1 0 -4.033185 -2.054934 0.301730 22 1 0 -5.110194 -0.669454 0.572669 23 1 0 -2.756022 -0.112945 1.381082 24 1 0 -3.273197 0.943275 0.068892 25 1 0 -0.823697 1.603748 1.894784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6245303 0.5068899 0.4666426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.8782884756 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.92D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997389 -0.071808 0.007685 0.000065 Ang= -8.28 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999269 -0.037376 0.004300 0.006839 Ang= -4.38 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= 11395803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1934. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1924 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1945 132. Error on total polarization charges = 0.01767 SCF Done: E(RB3LYP) = -539.264494965 A.U. after 12 cycles NFock= 12 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 0.003860111 0.009142211 0.001408597 2 6 0.001208029 -0.005031109 -0.000016300 3 6 -0.003416259 0.001144784 -0.001425420 4 6 0.000602824 0.001304295 -0.000111868 5 6 -0.003231502 -0.000577511 -0.000487592 6 6 0.002685617 -0.000691022 -0.001391368 7 1 0.000424801 -0.000773143 0.000175981 8 1 -0.000231157 -0.000200103 0.000525726 9 1 0.000084499 -0.000505025 -0.001398911 10 8 0.000080567 0.001981766 0.000089644 11 6 0.001282254 -0.001949528 0.001386259 12 1 0.000159537 0.000006680 0.000155447 13 1 0.000249434 0.000168461 0.000000150 14 1 -0.000657022 0.000572919 0.000210343 15 1 -0.000653749 -0.000799513 0.000550020 16 6 0.011850469 -0.000245254 0.010358478 17 8 -0.006338101 -0.000734180 -0.006307523 18 6 0.000990125 -0.003411481 -0.007109769 19 6 0.000820086 0.001897579 0.002591387 20 1 -0.000300545 0.002799613 0.000358478 21 1 -0.002066858 -0.001399553 -0.000102086 22 1 -0.001435944 -0.000257849 -0.001017175 23 1 -0.004461816 -0.000113783 -0.000973106 24 1 0.000574677 -0.000761115 0.002861649 25 1 -0.002080078 -0.001568138 -0.000331041 ------------------------------------------------------------------- Cartesian Forces: Max 0.011850469 RMS 0.002918338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007849991 RMS 0.001573789 Search for a local minimum. Step number 36 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 28 31 32 36 33 ITU= 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93870. Iteration 1 RMS(Cart)= 0.13194633 RMS(Int)= 0.01887634 Iteration 2 RMS(Cart)= 0.03982752 RMS(Int)= 0.00054157 Iteration 3 RMS(Cart)= 0.00090810 RMS(Int)= 0.00003441 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62053 0.00062 -0.00165 0.00000 -0.00168 2.61886 R2 2.64535 0.00149 0.00454 0.00000 0.00450 2.64985 R3 5.49690 0.00212 0.34638 0.00000 0.34638 5.84328 R4 2.04583 0.00090 0.00175 0.00000 0.00175 2.04758 R5 2.64982 -0.00233 -0.00297 0.00000 -0.00296 2.64686 R6 2.04429 0.00048 0.00216 0.00000 0.00216 2.04645 R7 2.64752 0.00057 -0.00063 0.00000 -0.00059 2.64693 R8 2.55531 0.00161 0.00370 0.00000 0.00370 2.55902 R9 2.63231 -0.00107 -0.00109 0.00000 -0.00106 2.63125 R10 2.04329 -0.00046 -0.00048 0.00000 -0.00048 2.04281 R11 2.63242 -0.00290 -0.00369 0.00000 -0.00369 2.62873 R12 2.04760 -0.00037 -0.00045 0.00000 -0.00045 2.04715 R13 2.04784 -0.00023 -0.00064 0.00000 -0.00064 2.04721 R14 2.69641 0.00218 0.00727 0.00000 0.00727 2.70368 R15 2.05331 0.00010 -0.00001 0.00000 -0.00001 2.05330 R16 2.06576 -0.00014 -0.00124 0.00000 -0.00124 2.06453 R17 2.06430 -0.00030 -0.00073 0.00000 -0.00073 2.06357 R18 2.12240 -0.00785 -0.00749 0.00000 -0.00749 2.11490 R19 2.69579 0.00598 0.01830 0.00000 0.01830 2.71409 R20 2.94050 -0.00134 -0.01059 0.00000 -0.01059 2.92992 R21 2.06503 0.00191 0.00645 0.00000 0.00645 2.07149 R22 2.07474 -0.00223 -0.00863 0.00000 -0.00863 2.06611 R23 2.06204 -0.00234 -0.00578 0.00000 -0.00578 2.05626 R24 2.05213 0.00146 0.00311 0.00000 0.00311 2.05524 R25 2.05224 0.00156 0.00544 0.00000 0.00544 2.05768 A1 2.10690 0.00008 -0.00223 0.00000 -0.00202 2.10488 A2 1.69599 -0.00165 -0.08679 0.00000 -0.08683 1.60916 A3 2.07961 0.00020 0.00455 0.00000 0.00466 2.08428 A4 1.37228 0.00010 -0.04054 0.00000 -0.04055 1.33172 A5 2.08678 0.00001 0.00682 0.00000 0.00692 2.09370 A6 1.77442 -0.00036 0.02247 0.00000 0.02250 1.79692 A7 2.08724 0.00057 0.00820 0.00000 0.00816 2.09540 A8 2.11597 0.00014 -0.00109 0.00000 -0.00106 2.11491 A9 2.07996 -0.00071 -0.00720 0.00000 -0.00717 2.07279 A10 2.09238 -0.00105 -0.00422 0.00000 -0.00420 2.08818 A11 2.01859 0.00090 0.00450 0.00000 0.00448 2.02308 A12 2.17221 0.00016 -0.00027 0.00000 -0.00028 2.17193 A13 2.09060 0.00062 -0.00109 0.00000 -0.00104 2.08956 A14 2.09647 0.00104 0.01366 0.00000 0.01364 2.11011 A15 2.09555 -0.00164 -0.01206 0.00000 -0.01207 2.08348 A16 2.10257 0.00107 0.00742 0.00000 0.00743 2.11000 A17 2.08654 -0.00098 -0.00820 0.00000 -0.00820 2.07835 A18 2.09403 -0.00009 0.00078 0.00000 0.00078 2.09482 A19 2.08332 -0.00116 -0.00502 0.00000 -0.00508 2.07823 A20 2.09419 0.00132 0.00864 0.00000 0.00867 2.10286 A21 2.10359 -0.00013 -0.00301 0.00000 -0.00298 2.10060 A22 2.07435 0.00136 -0.00063 0.00000 -0.00063 2.07372 A23 1.84417 0.00025 -0.00110 0.00000 -0.00110 1.84307 A24 1.93364 0.00059 0.00428 0.00000 0.00428 1.93792 A25 1.94639 -0.00098 -0.00977 0.00000 -0.00977 1.93661 A26 1.91026 0.00006 0.00284 0.00000 0.00284 1.91309 A27 1.91356 -0.00028 -0.00083 0.00000 -0.00083 1.91273 A28 1.91449 0.00035 0.00445 0.00000 0.00445 1.91894 A29 1.69270 0.00358 -0.02003 0.00000 -0.02003 1.67267 A30 1.61615 0.00030 0.03238 0.00000 0.03238 1.64853 A31 2.95989 -0.00417 -0.01165 0.00000 -0.01165 2.94824 A32 1.91672 0.00299 0.01372 0.00000 0.01372 1.93043 A33 1.82511 0.00207 0.01764 0.00000 0.01763 1.84274 A34 1.88607 -0.00304 -0.02079 0.00000 -0.02079 1.86528 A35 2.00266 -0.00437 -0.03468 0.00000 -0.03468 1.96798 A36 1.95643 0.00131 0.01485 0.00000 0.01484 1.97128 A37 1.86917 0.00100 0.00953 0.00000 0.00952 1.87869 A38 1.95071 -0.00280 -0.01323 0.00000 -0.01323 1.93749 A39 1.91739 0.00318 0.02250 0.00000 0.02250 1.93989 A40 1.85695 0.00098 0.00116 0.00000 0.00117 1.85812 A41 1.91299 0.00014 0.00557 0.00000 0.00557 1.91856 A42 1.91071 0.00012 -0.00647 0.00000 -0.00646 1.90425 A43 1.91424 -0.00162 -0.01015 0.00000 -0.01015 1.90409 D1 -0.08074 0.00164 0.08664 0.00000 0.08663 0.00590 D2 3.06559 0.00116 0.06760 0.00000 0.06761 3.13320 D3 1.33298 0.00080 -0.01167 0.00000 -0.01167 1.32131 D4 -1.80388 0.00032 -0.03070 0.00000 -0.03070 -1.83458 D5 -3.07096 -0.00060 -0.03711 0.00000 -0.03713 -3.10809 D6 0.07536 -0.00108 -0.05615 0.00000 -0.05616 0.01921 D7 0.02771 -0.00096 -0.04293 0.00000 -0.04294 -0.01523 D8 -3.04475 -0.00148 -0.05366 0.00000 -0.05367 -3.09842 D9 -1.57172 0.00094 0.08414 0.00000 0.08414 -1.48758 D10 1.63900 0.00042 0.07341 0.00000 0.07341 1.71241 D11 3.01732 0.00131 0.08130 0.00000 0.08129 3.09861 D12 -0.05514 0.00079 0.07057 0.00000 0.07056 0.01542 D13 -0.75455 0.00100 0.23615 0.00000 0.23626 -0.51829 D14 2.31592 -0.00054 0.23560 0.00000 0.23570 2.55162 D15 1.33963 0.00135 0.25399 0.00000 0.25387 1.59350 D16 -1.87309 -0.00019 0.25344 0.00000 0.25331 -1.61978 D17 -2.88080 0.00142 0.25275 0.00000 0.25276 -2.62804 D18 0.18966 -0.00012 0.25220 0.00000 0.25220 0.44186 D19 0.06774 -0.00109 -0.06591 0.00000 -0.06591 0.00182 D20 -3.07726 -0.00115 -0.06068 0.00000 -0.06068 -3.13794 D21 -3.07849 -0.00062 -0.04733 0.00000 -0.04733 -3.12582 D22 0.05970 -0.00068 -0.04209 0.00000 -0.04209 0.01761 D23 -0.00224 -0.00023 0.00217 0.00000 0.00218 -0.00007 D24 3.10303 0.00050 0.02826 0.00000 0.02825 3.13129 D25 -3.14012 -0.00017 -0.00355 0.00000 -0.00354 3.13952 D26 -0.03484 0.00056 0.02255 0.00000 0.02254 -0.01231 D27 -3.08767 0.00053 -0.02210 0.00000 -0.02210 -3.10977 D28 0.05035 0.00047 -0.01659 0.00000 -0.01659 0.03376 D29 -0.05127 0.00092 0.04175 0.00000 0.04175 -0.00952 D30 3.09972 0.00071 0.02509 0.00000 0.02508 3.12480 D31 3.12662 0.00013 0.01554 0.00000 0.01553 -3.14103 D32 -0.00558 -0.00008 -0.00112 0.00000 -0.00113 -0.00671 D33 0.03885 -0.00038 -0.02178 0.00000 -0.02179 0.01705 D34 3.11093 0.00020 -0.01061 0.00000 -0.01061 3.10032 D35 -3.11218 -0.00018 -0.00501 0.00000 -0.00502 -3.11720 D36 -0.04009 0.00040 0.00617 0.00000 0.00616 -0.03393 D37 3.05627 0.00009 0.07053 0.00000 0.07053 3.12681 D38 -1.15961 0.00062 0.07553 0.00000 0.07553 -1.08408 D39 0.97823 0.00080 0.07740 0.00000 0.07740 1.05563 D40 -2.97015 0.00090 -0.00660 0.00000 -0.00659 -2.97674 D41 -0.81293 -0.00144 -0.02984 0.00000 -0.02985 -0.84277 D42 1.17404 -0.00063 -0.01989 0.00000 -0.01990 1.15414 D43 -0.22959 0.00154 0.01452 0.00000 0.01453 -0.21506 D44 1.92764 -0.00079 -0.00872 0.00000 -0.00872 1.91891 D45 -2.36858 0.00002 0.00122 0.00000 0.00123 -2.36736 D46 -1.05396 0.00049 -0.03704 0.00000 -0.03704 -1.09100 D47 1.07353 0.00099 -0.02331 0.00000 -0.02331 1.05022 D48 -3.13881 0.00132 -0.02261 0.00000 -0.02260 3.12177 D49 -3.10339 -0.00144 -0.04646 0.00000 -0.04646 3.13334 D50 -0.97590 -0.00094 -0.03273 0.00000 -0.03273 -1.00863 D51 1.09494 -0.00062 -0.03202 0.00000 -0.03202 1.06292 D52 1.04279 -0.00046 -0.04411 0.00000 -0.04412 0.99867 D53 -3.11291 0.00004 -0.03038 0.00000 -0.03039 3.13989 D54 -1.04206 0.00037 -0.02968 0.00000 -0.02968 -1.07174 Item Value Threshold Converged? Maximum Force 0.007850 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.610453 0.001800 NO RMS Displacement 0.164606 0.001200 NO Predicted change in Energy=-1.262142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318541 1.130155 -0.218395 2 6 0 0.275421 1.005046 1.161111 3 6 0 1.305053 0.338698 1.837636 4 6 0 2.377061 -0.197153 1.112650 5 6 0 2.409293 -0.062689 -0.272863 6 6 0 1.384023 0.588109 -0.951345 7 1 0 1.436418 0.721365 -2.025176 8 1 0 3.251087 -0.467311 -0.821692 9 1 0 3.187199 -0.707057 1.614896 10 8 0 1.175947 0.261600 3.183434 11 6 0 2.211990 -0.371266 3.940453 12 1 0 1.900109 -0.300286 4.978866 13 1 0 2.316622 -1.421958 3.659996 14 1 0 3.164369 0.146302 3.807980 15 1 0 -0.538977 1.426694 1.737058 16 6 0 -0.503486 -1.822018 -0.630974 17 8 0 -0.042517 -2.201857 0.315464 18 6 0 -1.251194 -1.563126 -1.829592 19 6 0 -2.055023 -2.819385 -2.253327 20 1 0 -1.389503 -3.648186 -2.486119 21 1 0 -2.758219 -3.115159 -1.478161 22 1 0 -2.608204 -2.543866 -3.149838 23 1 0 -1.894580 -0.706878 -1.596114 24 1 0 -0.532940 -1.240743 -2.588257 25 1 0 -0.467319 1.674675 -0.728263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385839 0.000000 3 C 2.413892 1.400659 0.000000 4 C 2.787640 2.421677 1.400693 0.000000 5 C 2.407714 2.783837 2.415505 1.392396 0.000000 6 C 1.402242 2.421840 2.801225 2.421330 1.391062 7 H 2.163612 3.403060 3.883942 3.402123 2.152168 8 H 3.393478 3.867031 3.392451 2.139763 1.083305 9 H 3.868528 3.408177 2.164646 1.081007 2.141024 10 O 3.614135 2.335262 1.354173 2.437472 3.684059 11 C 4.809931 3.656402 2.397587 2.837963 4.229206 12 H 5.617744 4.349570 3.260325 3.896889 5.281703 13 H 5.054457 4.037484 2.728402 2.827149 4.162161 14 H 5.027764 4.011157 2.715940 2.828890 4.155370 15 H 2.155706 1.082933 2.143431 3.395591 3.866566 16 C 3.092132 3.436650 3.746138 3.738712 3.421662 17 O 3.393770 3.331731 3.253824 3.241712 3.306591 18 C 3.509100 4.227335 4.857972 4.866919 4.251339 19 C 5.037223 5.631663 6.164379 6.152176 5.608184 20 H 5.558105 6.142217 6.469214 6.248822 5.673195 21 H 5.392230 5.757153 6.279634 6.449663 6.121560 22 H 5.536933 6.284454 6.964026 6.966257 6.293529 23 H 3.189154 3.904085 4.808483 5.083713 4.548548 24 H 3.458673 4.444635 5.045927 4.822230 3.924996 25 H 1.083532 2.137709 3.392635 3.870814 3.391271 6 7 8 9 10 6 C 0.000000 7 H 1.083335 0.000000 8 H 2.148639 2.480796 0.000000 9 H 3.393301 4.284361 2.449187 0.000000 10 O 4.152867 5.235346 4.569305 2.728322 0.000000 11 C 5.053279 6.114253 4.875138 2.544014 1.430728 12 H 6.018555 7.093334 5.958147 3.624688 2.015863 13 H 5.116110 6.139200 4.676548 2.334828 2.088688 14 H 5.100589 6.110829 4.670964 2.353373 2.087385 15 H 3.410083 4.307444 4.949650 4.295603 2.527926 16 C 3.077994 3.489387 3.996052 4.461864 4.659578 17 O 3.379901 4.026297 3.892249 3.788669 3.972219 18 C 3.513331 3.532762 4.742068 5.683017 5.860978 19 C 5.013303 4.977863 5.978013 6.848793 7.034913 20 H 5.290952 5.224104 5.867142 6.812838 7.349271 21 H 5.581209 5.710789 6.599531 7.121373 6.972131 22 H 5.529966 5.318417 6.638045 7.724200 7.893084 23 H 3.583567 3.649591 5.209127 6.011244 5.762825 24 H 3.114310 2.836423 4.247094 5.638328 6.204010 25 H 2.158208 2.492990 4.292246 4.951620 4.471965 11 12 13 14 15 11 C 0.000000 12 H 1.086559 0.000000 13 H 1.092501 1.780745 0.000000 14 H 1.091995 1.780104 1.788859 0.000000 15 H 3.956694 4.409186 4.468440 4.432031 0.000000 16 C 5.511483 6.289933 5.150290 6.085374 4.020319 17 O 4.644826 5.397878 4.166494 5.291091 3.928585 18 C 6.834295 7.607928 6.548649 7.362171 4.708212 19 C 7.909716 8.619370 7.485417 8.530932 6.020859 20 H 8.062865 8.817936 7.514398 8.645900 6.656802 21 H 7.848140 8.444923 7.417654 8.582393 5.990917 22 H 8.844586 9.562132 8.478587 9.432436 6.627880 23 H 6.901458 7.602325 6.772905 7.451518 4.183278 24 H 7.135453 8.004095 6.869753 7.517037 5.081693 25 H 5.758601 6.486641 6.049486 6.008543 2.478797 16 17 18 19 20 16 C 0.000000 17 O 1.119159 0.000000 18 C 1.436236 2.543648 0.000000 19 C 2.456427 3.321176 1.550445 0.000000 20 H 2.749814 3.428572 2.190350 1.088127 0.000000 21 H 2.733817 3.380273 2.191674 1.087589 1.781427 22 H 3.360889 4.325280 2.132224 1.088877 1.773493 23 H 2.027356 3.052741 1.096183 2.218187 3.114242 24 H 2.041985 3.097718 1.093340 2.218339 2.557326 25 H 3.498234 4.036995 3.508667 5.004318 5.680962 21 22 23 24 25 21 H 0.000000 22 H 1.772959 0.000000 23 H 2.561172 2.509551 0.000000 24 H 3.114099 2.514006 1.767321 0.000000 25 H 5.362189 5.314462 2.908957 3.458836 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.049632 1.513291 1.017095 2 6 0 0.932487 0.588992 1.335942 3 6 0 1.756641 0.066262 0.331267 4 6 0 1.583479 0.484529 -0.994255 5 6 0 0.594360 1.415348 -1.300828 6 6 0 -0.234613 1.929506 -0.309114 7 1 0 -0.975954 2.681588 -0.550778 8 1 0 0.479861 1.743351 -2.326915 9 1 0 2.214290 0.101497 -1.784154 10 8 0 2.684509 -0.833437 0.735476 11 6 0 3.585613 -1.377425 -0.233583 12 1 0 4.235372 -2.051621 0.317673 13 1 0 3.045210 -1.935400 -1.001819 14 1 0 4.183514 -0.589630 -0.696558 15 1 0 1.088523 0.266847 2.358008 16 6 0 -1.879943 -0.668944 -0.186685 17 8 0 -1.050454 -1.343877 -0.516731 18 6 0 -3.099209 -0.032633 0.227169 19 6 0 -4.310350 -0.973360 -0.000975 20 1 0 -4.433106 -1.202019 -1.057699 21 1 0 -4.204385 -1.894375 0.567666 22 1 0 -5.189220 -0.435986 0.351826 23 1 0 -2.954071 0.223269 1.283136 24 1 0 -3.174842 0.903151 -0.333169 25 1 0 -0.660629 1.934443 1.806625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5938106 0.5091605 0.4602122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 670.4679666661 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003292 0.000536 -0.000077 Ang= -0.38 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997622 0.068558 -0.007138 -0.000127 Ang= 7.90 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= 11844507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1981. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1970 1867. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1981. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1980 1966. Error on total polarization charges = 0.01816 SCF Done: E(RB3LYP) = -539.266317494 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0043 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 0.000065152 -0.000757282 0.000134494 2 6 0.000081045 0.000588370 0.000333598 3 6 0.000161603 -0.000302354 -0.000268802 4 6 0.000261424 -0.000004130 -0.000198074 5 6 0.000234554 0.000045106 0.000432624 6 6 -0.000236253 -0.000320156 -0.000069554 7 1 -0.000183692 0.000092074 0.000030712 8 1 -0.000024394 -0.000083421 -0.000029851 9 1 -0.000311243 0.000113300 -0.000061730 10 8 -0.000029756 0.000077601 -0.000206599 11 6 -0.000196796 0.000123445 -0.000171254 12 1 0.000025988 -0.000055293 0.000083460 13 1 0.000009434 -0.000012093 0.000127839 14 1 0.000074342 -0.000030487 -0.000017579 15 1 0.000099192 0.000029069 -0.000032545 16 6 -0.000713621 -0.000017645 0.001177947 17 8 0.000408241 0.000400404 -0.001004249 18 6 0.000465080 -0.000043261 -0.000091860 19 6 0.000019037 -0.000197543 -0.000010548 20 1 -0.000074088 0.000094370 0.000001564 21 1 -0.000151520 0.000053516 0.000193725 22 1 0.000064487 0.000061664 -0.000025027 23 1 -0.000120487 -0.000010876 -0.000194798 24 1 0.000244682 -0.000106858 -0.000145098 25 1 -0.000172409 0.000262479 0.000011605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177947 RMS 0.000281357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821819 RMS 0.000180920 Search for a local minimum. Step number 37 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 29 30 28 31 32 33 37 ITU= 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00120 0.00376 0.00666 0.00747 Eigenvalues --- 0.01329 0.01491 0.01694 0.01800 0.02089 Eigenvalues --- 0.02187 0.02323 0.02703 0.02877 0.03336 Eigenvalues --- 0.03987 0.04735 0.05088 0.05421 0.06148 Eigenvalues --- 0.06580 0.08157 0.09668 0.09885 0.10334 Eigenvalues --- 0.11059 0.13835 0.15206 0.15558 0.15985 Eigenvalues --- 0.16044 0.16065 0.16190 0.16352 0.16536 Eigenvalues --- 0.16745 0.16974 0.17337 0.20162 0.21540 Eigenvalues --- 0.22345 0.24724 0.26069 0.27106 0.29848 Eigenvalues --- 0.31028 0.33613 0.33777 0.34443 0.34566 Eigenvalues --- 0.34785 0.34857 0.34886 0.34959 0.35140 Eigenvalues --- 0.35224 0.35742 0.35845 0.36010 0.36451 Eigenvalues --- 0.36929 0.38910 0.40422 0.42812 0.43692 Eigenvalues --- 0.49214 0.54316 0.82718 1.28519 RFO step: Lambda=-5.48536150D-04 EMin= 2.71710268D-07 Quartic linear search produced a step of -0.60202. Iteration 1 RMS(Cart)= 0.15884250 RMS(Int)= 0.03106128 Iteration 2 RMS(Cart)= 0.08082559 RMS(Int)= 0.00327665 Iteration 3 RMS(Cart)= 0.00475297 RMS(Int)= 0.00033242 Iteration 4 RMS(Cart)= 0.00001275 RMS(Int)= 0.00033236 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61886 -0.00008 -0.00005 -0.00812 -0.00820 2.61065 R2 2.64985 -0.00017 0.00020 0.00240 0.00263 2.65248 R3 5.84328 -0.00028 0.01362 -0.04360 -0.02998 5.81330 R4 2.04758 0.00026 0.00007 -0.00510 -0.00503 2.04255 R5 2.64686 -0.00011 -0.00012 0.00327 0.00308 2.64995 R6 2.04645 -0.00007 0.00008 0.00051 0.00059 2.04704 R7 2.64693 -0.00010 -0.00005 0.00763 0.00755 2.65448 R8 2.55902 -0.00015 0.00015 -0.01654 -0.01640 2.54262 R9 2.63125 -0.00031 -0.00006 -0.00212 -0.00214 2.62910 R10 2.04281 -0.00032 -0.00002 0.00380 0.00378 2.04659 R11 2.62873 0.00018 -0.00014 0.00821 0.00813 2.63685 R12 2.04715 0.00001 -0.00002 -0.00033 -0.00034 2.04680 R13 2.04721 -0.00004 -0.00003 0.00164 0.00162 2.04882 R14 2.70368 -0.00004 0.00029 -0.00308 -0.00279 2.70089 R15 2.05330 0.00007 -0.00000 -0.00088 -0.00088 2.05242 R16 2.06453 -0.00000 -0.00005 0.00058 0.00053 2.06506 R17 2.06357 0.00004 -0.00003 0.00093 0.00090 2.06447 R18 2.11490 -0.00082 -0.00029 0.00576 0.00546 2.12037 R19 2.71409 0.00001 0.00072 -0.00144 -0.00072 2.71338 R20 2.92992 -0.00000 -0.00042 0.00382 0.00341 2.93332 R21 2.07149 0.00002 0.00025 -0.00264 -0.00239 2.06910 R22 2.06611 0.00024 -0.00034 -0.00639 -0.00673 2.05939 R23 2.05626 -0.00010 -0.00023 0.00476 0.00453 2.06079 R24 2.05524 0.00019 0.00012 -0.00505 -0.00493 2.05031 R25 2.05768 0.00001 0.00021 -0.00121 -0.00100 2.05668 A1 2.10488 0.00006 -0.00022 0.00283 0.00236 2.10724 A2 1.60916 0.00038 -0.00339 0.02758 0.02438 1.63354 A3 2.08428 -0.00008 0.00011 0.00373 0.00329 2.08757 A4 1.33172 -0.00053 -0.00159 -0.08242 -0.08404 1.24769 A5 2.09370 0.00003 0.00021 -0.00560 -0.00545 2.08824 A6 1.79692 0.00019 0.00087 0.01940 0.01983 1.81675 A7 2.09540 -0.00021 0.00034 -0.00023 -0.00001 2.09539 A8 2.11491 0.00012 -0.00006 -0.00068 -0.00068 2.11423 A9 2.07279 0.00009 -0.00030 0.00086 0.00062 2.07341 A10 2.08818 0.00022 -0.00018 -0.00049 -0.00079 2.08739 A11 2.02308 -0.00038 0.00018 0.00238 0.00262 2.02570 A12 2.17193 0.00016 -0.00000 -0.00188 -0.00183 2.17010 A13 2.08956 -0.00002 -0.00008 0.00086 0.00072 2.09028 A14 2.11011 -0.00010 0.00055 -0.00414 -0.00363 2.10648 A15 2.08348 0.00012 -0.00046 0.00311 0.00261 2.08609 A16 2.11000 -0.00010 0.00029 -0.00303 -0.00274 2.10726 A17 2.07835 0.00007 -0.00032 0.00686 0.00643 2.08477 A18 2.09482 0.00004 0.00003 -0.00396 -0.00404 2.09078 A19 2.07823 0.00006 -0.00016 -0.00002 -0.00028 2.07796 A20 2.10286 -0.00026 0.00032 0.00495 0.00506 2.10792 A21 2.10060 0.00020 -0.00014 -0.00665 -0.00697 2.09363 A22 2.07372 0.00019 -0.00002 0.00291 0.00288 2.07660 A23 1.84307 0.00008 -0.00004 0.00082 0.00077 1.84384 A24 1.93792 0.00009 0.00017 0.00058 0.00075 1.93867 A25 1.93661 0.00006 -0.00038 -0.00015 -0.00054 1.93607 A26 1.91309 -0.00015 0.00011 0.00519 0.00529 1.91839 A27 1.91273 -0.00002 -0.00003 -0.00357 -0.00360 1.90913 A28 1.91894 -0.00006 0.00018 -0.00268 -0.00251 1.91644 A29 1.67267 -0.00071 -0.00079 -0.02093 -0.02106 1.65161 A30 1.64853 0.00022 0.00128 0.07281 0.07471 1.72324 A31 2.94824 0.00053 -0.00046 -0.05132 -0.05240 2.89584 A32 1.93043 -0.00004 0.00054 -0.01239 -0.01180 1.91863 A33 1.84274 0.00025 0.00070 -0.02414 -0.02330 1.81944 A34 1.86528 -0.00011 -0.00082 0.01001 0.00924 1.87452 A35 1.96798 -0.00020 -0.00136 0.02335 0.02180 1.98978 A36 1.97128 0.00006 0.00059 0.00255 0.00308 1.97436 A37 1.87869 0.00005 0.00038 -0.00147 -0.00120 1.87749 A38 1.93749 0.00002 -0.00052 -0.00199 -0.00251 1.93497 A39 1.93989 -0.00009 0.00088 0.00251 0.00338 1.94328 A40 1.85812 -0.00013 0.00004 0.00640 0.00643 1.86455 A41 1.91856 0.00008 0.00022 -0.00806 -0.00784 1.91072 A42 1.90425 0.00002 -0.00026 0.00014 -0.00011 1.90413 A43 1.90409 0.00010 -0.00040 0.00152 0.00108 1.90518 D1 0.00590 -0.00007 0.00341 0.03815 0.04163 0.04753 D2 3.13320 0.00007 0.00266 0.03363 0.03634 -3.11365 D3 1.32131 -0.00047 -0.00046 -0.04181 -0.04223 1.27908 D4 -1.83458 -0.00033 -0.00121 -0.04633 -0.04753 -1.88211 D5 -3.10809 -0.00004 -0.00145 -0.00192 -0.00339 -3.11148 D6 0.01921 0.00010 -0.00220 -0.00644 -0.00868 0.01052 D7 -0.01523 0.00001 -0.00168 -0.02241 -0.02416 -0.03939 D8 -3.09842 0.00003 -0.00210 0.01166 0.00955 -3.08887 D9 -1.48758 -0.00011 0.00331 -0.00370 -0.00013 -1.48772 D10 1.71241 -0.00008 0.00288 0.03036 0.03358 1.74599 D11 3.09861 -0.00003 0.00320 0.01803 0.02101 3.11962 D12 0.01542 0.00000 0.00278 0.05209 0.05473 0.07015 D13 -0.51829 0.00005 0.00921 0.31376 0.32189 -0.19640 D14 2.55162 0.00024 0.00920 0.30528 0.31601 2.86763 D15 1.59350 0.00006 0.01005 0.31786 0.32658 1.92008 D16 -1.61978 0.00026 0.01004 0.30938 0.32069 -1.29908 D17 -2.62804 -0.00001 0.00993 0.29831 0.30674 -2.32130 D18 0.44186 0.00019 0.00992 0.28983 0.30086 0.74272 D19 0.00182 0.00008 -0.00259 -0.03024 -0.03284 -0.03102 D20 -3.13794 0.00011 -0.00238 -0.03400 -0.03641 3.10883 D21 -3.12582 -0.00006 -0.00186 -0.02581 -0.02765 3.12971 D22 0.01761 -0.00002 -0.00165 -0.02958 -0.03123 -0.01363 D23 -0.00007 -0.00002 0.00008 0.00699 0.00702 0.00695 D24 3.13129 0.00002 0.00112 -0.01191 -0.01080 3.12049 D25 3.13952 -0.00006 -0.00014 0.01110 0.01092 -3.13274 D26 -0.01231 -0.00002 0.00089 -0.00780 -0.00690 -0.01921 D27 -3.10977 -0.00015 -0.00087 -0.06430 -0.06516 3.10826 D28 0.03376 -0.00011 -0.00065 -0.06827 -0.06893 -0.03517 D29 -0.00952 -0.00004 0.00164 0.00866 0.01029 0.00077 D30 3.12480 0.00003 0.00099 -0.01289 -0.01194 3.11286 D31 -3.14103 -0.00008 0.00062 0.02731 0.02794 -3.11310 D32 -0.00671 -0.00001 -0.00004 0.00576 0.00570 -0.00101 D33 0.01705 0.00005 -0.00085 -0.00115 -0.00201 0.01504 D34 3.10032 0.00000 -0.00041 -0.03477 -0.03503 3.06529 D35 -3.11720 -0.00002 -0.00019 0.02056 0.02026 -3.09694 D36 -0.03393 -0.00007 0.00025 -0.01306 -0.01276 -0.04670 D37 3.12681 0.00000 0.00277 0.09801 0.10078 -3.05559 D38 -1.08408 -0.00008 0.00297 0.10500 0.10798 -0.97611 D39 1.05563 -0.00005 0.00304 0.10187 0.10491 1.16054 D40 -2.97674 0.00013 -0.00026 0.17876 0.17872 -2.79802 D41 -0.84277 0.00003 -0.00117 0.18499 0.18425 -0.65853 D42 1.15414 0.00015 -0.00078 0.17667 0.17620 1.33034 D43 -0.21506 0.00014 0.00057 0.23540 0.23555 0.02050 D44 1.91891 0.00003 -0.00034 0.24164 0.24108 2.15999 D45 -2.36736 0.00015 0.00005 0.23332 0.23303 -2.13432 D46 -1.09100 0.00007 -0.00146 0.04563 0.04411 -1.04689 D47 1.05022 0.00013 -0.00092 0.03565 0.03467 1.08489 D48 3.12177 0.00012 -0.00089 0.04271 0.04178 -3.11964 D49 3.13334 -0.00008 -0.00182 0.06934 0.06761 -3.08224 D50 -1.00863 -0.00003 -0.00129 0.05936 0.05816 -0.95047 D51 1.06292 -0.00004 -0.00126 0.06642 0.06527 1.12819 D52 0.99867 -0.00005 -0.00173 0.05145 0.04968 1.04835 D53 3.13989 0.00001 -0.00119 0.04148 0.04023 -3.10306 D54 -1.07174 -0.00000 -0.00116 0.04854 0.04734 -1.02440 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.701716 0.001800 NO RMS Displacement 0.222206 0.001200 NO Predicted change in Energy=-4.386025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212079 1.208911 -0.106985 2 6 0 0.255250 1.076214 1.267448 3 6 0 1.306652 0.372704 1.872468 4 6 0 2.292424 -0.226357 1.070886 5 6 0 2.221694 -0.109612 -0.313663 6 6 0 1.181496 0.597780 -0.917500 7 1 0 1.176704 0.741299 -1.992140 8 1 0 2.998946 -0.550643 -0.925649 9 1 0 3.122703 -0.757253 1.519991 10 8 0 1.290315 0.326267 3.217062 11 6 0 2.309744 -0.409412 3.896991 12 1 0 2.041410 -0.378005 4.948948 13 1 0 2.342872 -1.445801 3.552065 14 1 0 3.287163 0.058367 3.757968 15 1 0 -0.503921 1.523583 1.897485 16 6 0 -0.599903 -1.723706 -0.558504 17 8 0 -0.397182 -2.037739 0.499457 18 6 0 -1.047885 -1.618979 -1.918662 19 6 0 -1.968461 -2.819422 -2.266444 20 1 0 -1.436362 -3.763960 -2.148270 21 1 0 -2.859365 -2.826180 -1.647233 22 1 0 -2.258821 -2.702261 -3.308781 23 1 0 -1.548425 -0.646194 -1.963349 24 1 0 -0.161607 -1.562282 -2.550263 25 1 0 -0.586346 1.776385 -0.563897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381498 0.000000 3 C 2.411548 1.402291 0.000000 4 C 2.788406 2.425985 1.404689 0.000000 5 C 2.412421 2.788010 2.418491 1.391262 0.000000 6 C 1.403633 2.420915 2.801829 2.422198 1.395363 7 H 2.168634 3.403845 3.884320 3.400488 2.152519 8 H 3.396008 3.870943 3.397924 2.142543 1.083123 9 H 3.870992 3.412867 2.167737 1.083009 2.143255 10 O 3.604295 2.331261 1.345495 2.432218 3.677428 11 C 4.801144 3.652742 2.390940 2.832080 4.222232 12 H 5.605998 4.342644 3.250871 3.889134 5.272533 13 H 4.997642 3.992268 2.683610 2.765111 4.091936 14 H 5.071268 4.053542 2.752516 2.879407 4.212081 15 H 2.151645 1.083248 2.145535 3.400749 3.871109 16 C 3.076267 3.450353 3.733565 3.641774 3.259855 17 O 3.358528 3.272947 3.255526 3.292661 3.352216 18 C 3.587010 4.371901 4.887056 4.694088 3.942634 19 C 5.064136 5.710451 6.168194 6.001408 5.358528 20 H 5.622601 6.160841 6.387679 6.064771 5.486476 21 H 5.299820 5.781425 6.322725 6.378729 5.913993 22 H 5.626198 6.445098 7.000953 6.784203 5.980600 23 H 3.160202 4.081419 4.889081 4.912735 4.150083 24 H 3.713322 4.659437 5.045841 4.573805 3.576697 25 H 1.080869 2.133623 3.389636 3.869213 3.391857 6 7 8 9 10 6 C 0.000000 7 H 1.084191 0.000000 8 H 2.149899 2.475294 0.000000 9 H 3.397906 4.285747 2.457469 0.000000 10 O 4.144897 5.226944 4.566228 2.722445 0.000000 11 C 5.046455 6.106535 4.873684 2.536144 1.429251 12 H 6.008895 7.083732 5.954625 3.615352 2.014837 13 H 5.049954 6.073020 4.613206 2.282885 2.088140 14 H 5.156046 6.163130 4.731832 2.387640 2.086085 15 H 3.409088 4.308788 4.954046 4.300827 2.528662 16 C 2.948144 3.359746 3.802970 4.371723 4.693635 17 O 3.383187 4.050708 3.971910 3.882103 3.977631 18 C 3.299467 3.244243 4.301658 5.473638 5.968821 19 C 4.839333 4.758785 5.623185 6.671549 7.112230 20 H 5.233808 5.210552 5.611788 6.578867 7.276779 21 H 5.346454 5.397752 6.326023 7.077917 7.128754 22 H 5.333317 5.039294 6.160592 7.487382 8.022155 23 H 3.177065 3.058153 4.665248 5.827986 5.986718 24 H 3.022534 2.721961 3.694846 5.291666 6.239931 25 H 2.153929 2.493918 4.289550 4.951662 4.463222 11 12 13 14 15 11 C 0.000000 12 H 1.086095 0.000000 13 H 1.092783 1.783914 0.000000 14 H 1.092471 1.777850 1.787905 0.000000 15 H 3.956160 4.405243 4.433859 4.469963 0.000000 16 C 5.481318 6.254556 5.062997 6.075936 4.072589 17 O 4.639195 5.338484 4.144479 5.346583 3.827387 18 C 6.823382 7.632026 6.438640 7.336911 4.973387 19 C 7.880299 8.608220 7.370853 8.496869 6.192324 20 H 7.863299 8.598261 7.221516 8.473814 6.722774 21 H 7.956059 8.574425 7.483410 8.678515 6.085523 22 H 8.834709 9.596053 8.356164 9.397763 6.931280 23 H 7.020336 7.793503 6.797158 7.524147 4.550271 24 H 7.000270 7.905312 6.597302 7.369824 5.424225 25 H 5.750179 6.475952 5.991990 6.052617 2.475703 16 17 18 19 20 16 C 0.000000 17 O 1.122050 0.000000 18 C 1.435857 2.538913 0.000000 19 C 2.447571 3.275691 1.552248 0.000000 20 H 2.718392 3.327190 2.191935 1.090526 0.000000 21 H 2.739699 3.360396 2.193734 1.084979 1.776347 22 H 3.357618 4.290683 2.138292 1.088348 1.774945 23 H 2.008561 3.054042 1.094918 2.234102 3.125255 24 H 2.045792 3.095537 1.089781 2.219385 2.575652 25 H 3.500121 3.964095 3.684685 5.092185 5.824791 21 22 23 24 25 21 H 0.000000 22 H 1.771087 0.000000 23 H 2.563364 2.557784 0.000000 24 H 3.113005 2.504637 1.762654 0.000000 25 H 5.246317 5.512697 2.958539 3.908038 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.003153 1.556746 1.010707 2 6 0 1.029429 0.690122 1.312826 3 6 0 1.790529 0.118372 0.283142 4 6 0 1.472227 0.403039 -1.055066 5 6 0 0.411605 1.254935 -1.346550 6 6 0 -0.341298 1.832327 -0.323421 7 1 0 -1.119001 2.549113 -0.561891 8 1 0 0.187452 1.492150 -2.379332 9 1 0 2.060152 -0.013275 -1.863729 10 8 0 2.800320 -0.682643 0.669215 11 6 0 3.590629 -1.330996 -0.329689 12 1 0 4.271317 -1.981337 0.211904 13 1 0 2.965389 -1.923652 -1.002005 14 1 0 4.166192 -0.602530 -0.905500 15 1 0 1.279265 0.452939 2.339837 16 6 0 -1.843367 -0.685492 -0.013697 17 8 0 -1.036772 -1.465367 -0.027643 18 6 0 -3.087361 0.031483 -0.003135 19 6 0 -4.274473 -0.968635 -0.001102 20 1 0 -4.248150 -1.604538 -0.886641 21 1 0 -4.267246 -1.588237 0.889528 22 1 0 -5.186606 -0.375091 -0.015902 23 1 0 -3.030283 0.656922 0.893756 24 1 0 -3.088386 0.695149 -0.867525 25 1 0 -0.567082 2.015071 1.810832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6550788 0.5109483 0.4634627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.8738488260 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.90D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999189 0.038583 -0.009561 -0.006420 Ang= 4.62 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= 11988003. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 5.86D-15 for 1981 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1766 1150. Error on total polarization charges = 0.01793 SCF Done: E(RB3LYP) = -539.266051845 A.U. after 14 cycles NFock= 14 Conv=0.34D-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 -0.001073536 -0.004008074 -0.002153702 2 6 0.000972168 0.002025962 0.001828656 3 6 0.001720221 -0.001537457 -0.005676919 4 6 0.000688037 0.000682740 0.001157590 5 6 -0.000807962 0.001527184 0.001173179 6 6 0.001312401 -0.000609345 0.000970658 7 1 -0.001017783 -0.000281136 0.000819825 8 1 0.000094559 -0.000592058 0.000356812 9 1 -0.001547723 0.000428063 -0.000933659 10 8 -0.001553253 -0.000642467 0.003173257 11 6 0.001623659 -0.000119435 0.000465680 12 1 -0.000156424 -0.000311453 0.000283918 13 1 -0.000458466 0.000246657 0.000750708 14 1 -0.000153110 -0.000014960 -0.000401716 15 1 0.000772043 0.000432042 -0.000010598 16 6 0.005461973 -0.004566272 0.003445312 17 8 -0.000407420 0.003419458 -0.002538962 18 6 -0.004479631 0.000891035 0.002788782 19 6 0.002190077 -0.000589959 -0.000622956 20 1 -0.000506226 0.001327126 -0.000805409 21 1 -0.001654884 0.000483575 0.001115112 22 1 0.000069599 0.000421210 -0.000438641 23 1 -0.001847286 -0.000209508 -0.003667856 24 1 0.002146877 -0.000106305 -0.000689932 25 1 -0.001387910 0.001703376 -0.000389139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005676919 RMS 0.001826616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004310404 RMS 0.001124632 Search for a local minimum. Step number 38 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 29 30 28 31 32 33 38 37 DE= 2.66D-04 DEPred=-4.39D-04 R=-6.06D-01 Trust test=-6.06D-01 RLast= 9.84D-01 DXMaxT set to 1.04D-01 ITU= -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00192 0.00225 0.00357 0.00712 Eigenvalues --- 0.01220 0.01504 0.01683 0.01733 0.01864 Eigenvalues --- 0.02052 0.02214 0.02468 0.02864 0.02972 Eigenvalues --- 0.03285 0.04601 0.05166 0.05420 0.05986 Eigenvalues --- 0.06143 0.07869 0.09671 0.09943 0.10244 Eigenvalues --- 0.10443 0.12439 0.14106 0.15228 0.15944 Eigenvalues --- 0.15986 0.16087 0.16099 0.16307 0.16345 Eigenvalues --- 0.16603 0.17041 0.17342 0.20386 0.20768 Eigenvalues --- 0.22252 0.23798 0.25352 0.26604 0.29516 Eigenvalues --- 0.31013 0.33585 0.33636 0.34273 0.34509 Eigenvalues --- 0.34768 0.34816 0.34884 0.34941 0.35143 Eigenvalues --- 0.35205 0.35540 0.35805 0.35861 0.36481 Eigenvalues --- 0.36928 0.39146 0.40486 0.42039 0.43407 Eigenvalues --- 0.49026 0.53437 0.82689 1.29216 RFO step: Lambda=-5.69117913D-04 EMin= 4.94503160D-05 Quartic linear search produced a step of -0.68220. Maximum step size ( 0.104) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.11066425 RMS(Int)= 0.00644385 Iteration 2 RMS(Cart)= 0.00872439 RMS(Int)= 0.00012073 Iteration 3 RMS(Cart)= 0.00006358 RMS(Int)= 0.00011612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 0.00153 0.00560 0.00071 0.00635 2.61701 R2 2.65248 -0.00118 -0.00179 -0.00039 -0.00214 2.65034 R3 5.81330 -0.00109 0.02045 -0.09079 -0.07034 5.74296 R4 2.04255 0.00208 0.00343 0.00138 0.00481 2.04736 R5 2.64995 0.00013 -0.00210 -0.00021 -0.00231 2.64764 R6 2.04704 -0.00037 -0.00041 0.00017 -0.00024 2.04680 R7 2.65448 -0.00227 -0.00515 0.00103 -0.00416 2.65032 R8 2.54262 0.00431 0.01119 0.00002 0.01120 2.55382 R9 2.62910 -0.00092 0.00146 -0.00343 -0.00202 2.62709 R10 2.04659 -0.00178 -0.00258 -0.00228 -0.00486 2.04173 R11 2.63685 -0.00022 -0.00554 -0.00080 -0.00635 2.63050 R12 2.04680 0.00010 0.00024 -0.00053 -0.00030 2.04651 R13 2.04882 -0.00085 -0.00110 -0.00030 -0.00141 2.04742 R14 2.70089 0.00125 0.00190 -0.00031 0.00160 2.70249 R15 2.05242 0.00030 0.00060 0.00079 0.00139 2.05381 R16 2.06506 -0.00048 -0.00036 0.00062 0.00026 2.06532 R17 2.06447 -0.00010 -0.00061 0.00007 -0.00054 2.06393 R18 2.12037 -0.00343 -0.00373 0.00241 -0.00132 2.11905 R19 2.71338 0.00366 0.00049 0.00400 0.00448 2.71786 R20 2.93332 -0.00117 -0.00232 0.00494 0.00262 2.93594 R21 2.06910 0.00081 0.00163 0.00046 0.00209 2.07119 R22 2.05939 0.00214 0.00459 0.00257 0.00716 2.06655 R23 2.06079 -0.00148 -0.00309 -0.00187 -0.00496 2.05584 R24 2.05031 0.00199 0.00336 0.00168 0.00504 2.05535 R25 2.05668 0.00045 0.00068 -0.00028 0.00040 2.05708 A1 2.10724 -0.00077 -0.00161 0.00228 0.00054 2.10778 A2 1.63354 0.00208 -0.01663 0.02171 0.00511 1.63865 A3 2.08757 -0.00029 -0.00225 0.00164 -0.00035 2.08722 A4 1.24769 -0.00221 0.05733 -0.01726 0.04008 1.28777 A5 2.08824 0.00107 0.00372 -0.00406 -0.00007 2.08817 A6 1.81675 0.00042 -0.01353 -0.01353 -0.02687 1.78988 A7 2.09539 0.00016 0.00001 -0.00439 -0.00431 2.09109 A8 2.11423 0.00012 0.00046 0.00386 0.00425 2.11847 A9 2.07341 -0.00028 -0.00042 0.00071 0.00021 2.07362 A10 2.08739 0.00007 0.00054 0.00210 0.00265 2.09004 A11 2.02570 -0.00090 -0.00179 -0.00103 -0.00283 2.02287 A12 2.17010 0.00083 0.00125 -0.00106 0.00018 2.17027 A13 2.09028 -0.00012 -0.00049 0.00090 0.00034 2.09061 A14 2.10648 0.00026 0.00247 -0.00069 0.00177 2.10825 A15 2.08609 -0.00014 -0.00178 0.00000 -0.00179 2.08430 A16 2.10726 0.00088 0.00187 -0.00138 0.00048 2.10774 A17 2.08477 -0.00099 -0.00438 0.00316 -0.00121 2.08357 A18 2.09078 0.00011 0.00275 -0.00174 0.00103 2.09181 A19 2.07796 -0.00021 0.00019 0.00039 0.00071 2.07867 A20 2.10792 -0.00063 -0.00345 -0.00059 -0.00402 2.10390 A21 2.09363 0.00085 0.00476 -0.00006 0.00472 2.09835 A22 2.07660 0.00140 -0.00197 -0.00004 -0.00201 2.07459 A23 1.84384 0.00011 -0.00053 0.00367 0.00314 1.84698 A24 1.93867 0.00007 -0.00051 -0.00015 -0.00066 1.93801 A25 1.93607 -0.00025 0.00037 0.00156 0.00192 1.93800 A26 1.91839 -0.00059 -0.00361 -0.00243 -0.00604 1.91235 A27 1.90913 0.00036 0.00246 -0.00091 0.00154 1.91067 A28 1.91644 0.00029 0.00171 -0.00162 0.00009 1.91652 A29 1.65161 -0.00248 0.01437 -0.00314 0.01095 1.66256 A30 1.72324 0.00067 -0.05097 0.01593 -0.03531 1.68793 A31 2.89584 0.00186 0.03575 -0.01506 0.02081 2.91665 A32 1.91863 0.00170 0.00805 0.00048 0.00853 1.92716 A33 1.81944 0.00257 0.01590 0.00343 0.01934 1.83879 A34 1.87452 -0.00172 -0.00630 -0.00115 -0.00752 1.86700 A35 1.98978 -0.00296 -0.01487 -0.01610 -0.03087 1.95891 A36 1.97436 0.00026 -0.00210 0.01054 0.00845 1.98281 A37 1.87749 0.00035 0.00082 0.00291 0.00377 1.88126 A38 1.93497 0.00023 0.00172 0.00586 0.00759 1.94256 A39 1.94328 -0.00040 -0.00231 -0.00738 -0.00968 1.93360 A40 1.86455 -0.00068 -0.00439 0.00501 0.00062 1.86517 A41 1.91072 0.00047 0.00535 -0.00023 0.00514 1.91585 A42 1.90413 0.00004 0.00008 -0.00246 -0.00239 1.90174 A43 1.90518 0.00032 -0.00074 -0.00074 -0.00148 1.90370 D1 0.04753 -0.00055 -0.02840 0.00124 -0.02719 0.02034 D2 -3.11365 -0.00017 -0.02479 0.01206 -0.01277 -3.12642 D3 1.27908 -0.00177 0.02881 -0.00611 0.02274 1.30181 D4 -1.88211 -0.00139 0.03242 0.00470 0.03716 -1.84494 D5 -3.11148 -0.00006 0.00231 -0.00818 -0.00581 -3.11730 D6 0.01052 0.00032 0.00592 0.00264 0.00861 0.01913 D7 -0.03939 0.00038 0.01648 -0.01120 0.00537 -0.03403 D8 -3.08887 0.00018 -0.00652 -0.00801 -0.01448 -3.10335 D9 -1.48772 -0.00108 0.00009 -0.02600 -0.02601 -1.51373 D10 1.74599 -0.00128 -0.02291 -0.02280 -0.04586 1.70013 D11 3.11962 -0.00009 -0.01433 -0.00183 -0.01602 3.10361 D12 0.07015 -0.00029 -0.03733 0.00136 -0.03586 0.03428 D13 -0.19640 0.00006 -0.21959 0.07260 -0.14696 -0.34335 D14 2.86763 0.00049 -0.21558 0.06324 -0.15298 2.71465 D15 1.92008 -0.00121 -0.22279 0.06958 -0.15255 1.76753 D16 -1.29908 -0.00078 -0.21878 0.06022 -0.15857 -1.45765 D17 -2.32130 -0.00042 -0.20926 0.06671 -0.14224 -2.46354 D18 0.74272 0.00001 -0.20525 0.05736 -0.14826 0.59447 D19 -0.03102 0.00041 0.02240 0.00976 0.03215 0.00114 D20 3.10883 0.00045 0.02484 0.01274 0.03756 -3.13679 D21 3.12971 0.00003 0.01887 -0.00084 0.01805 -3.13542 D22 -0.01363 0.00008 0.02131 0.00214 0.02346 0.00984 D23 0.00695 -0.00011 -0.00479 -0.01073 -0.01554 -0.00858 D24 3.12049 0.00022 0.00737 -0.00204 0.00532 3.12580 D25 -3.13274 -0.00016 -0.00745 -0.01397 -0.02143 3.12901 D26 -0.01921 0.00017 0.00471 -0.00528 -0.00058 -0.01979 D27 3.10826 0.00007 0.04445 -0.00743 0.03703 -3.13789 D28 -0.03517 0.00012 0.04702 -0.00428 0.04273 0.00756 D29 0.00077 -0.00006 -0.00702 0.00085 -0.00620 -0.00543 D30 3.11286 0.00026 0.00815 0.00251 0.01069 3.12355 D31 -3.11310 -0.00039 -0.01906 -0.00773 -0.02682 -3.13992 D32 -0.00101 -0.00007 -0.00389 -0.00606 -0.00994 -0.01094 D33 0.01504 -0.00005 0.00137 0.01001 0.01141 0.02645 D34 3.06529 0.00007 0.02390 0.00682 0.03072 3.09601 D35 -3.09694 -0.00035 -0.01382 0.00826 -0.00552 -3.10247 D36 -0.04670 -0.00023 0.00871 0.00507 0.01379 -0.03291 D37 -3.05559 -0.00016 -0.06876 0.00503 -0.06372 -3.11931 D38 -0.97611 -0.00077 -0.07366 0.00423 -0.06943 -1.04554 D39 1.16054 -0.00053 -0.07157 0.00314 -0.06843 1.09211 D40 -2.79802 0.00089 -0.12192 0.04371 -0.07827 -2.87629 D41 -0.65853 -0.00020 -0.12569 0.02684 -0.09897 -0.75749 D42 1.33034 0.00064 -0.12020 0.03121 -0.08906 1.24128 D43 0.02050 0.00017 -0.16070 0.02343 -0.13716 -0.11667 D44 2.15999 -0.00092 -0.16447 0.00656 -0.15786 2.00213 D45 -2.13432 -0.00008 -0.15898 0.01093 -0.14796 -2.28228 D46 -1.04689 0.00079 -0.03009 -0.00400 -0.03410 -1.08099 D47 1.08489 0.00128 -0.02365 -0.00532 -0.02899 1.05589 D48 -3.11964 0.00102 -0.02850 -0.00730 -0.03582 3.12773 D49 -3.08224 -0.00174 -0.04612 0.00147 -0.04466 -3.12691 D50 -0.95047 -0.00125 -0.03968 0.00015 -0.03955 -0.99002 D51 1.12819 -0.00152 -0.04453 -0.00183 -0.04637 1.08181 D52 1.04835 -0.00004 -0.03389 0.00189 -0.03196 1.01639 D53 -3.10306 0.00045 -0.02745 0.00057 -0.02685 -3.12991 D54 -1.02440 0.00019 -0.03230 -0.00141 -0.03367 -1.05808 Item Value Threshold Converged? Maximum Force 0.004310 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.362773 0.001800 NO RMS Displacement 0.112937 0.001200 NO Predicted change in Energy=-2.187342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255458 1.139905 -0.161296 2 6 0 0.261148 1.029913 1.219178 3 6 0 1.308478 0.354860 1.859805 4 6 0 2.345152 -0.203942 1.098216 5 6 0 2.321187 -0.093145 -0.287350 6 6 0 1.275143 0.561676 -0.931299 7 1 0 1.286292 0.679901 -2.008217 8 1 0 3.133548 -0.512351 -0.867994 9 1 0 3.168455 -0.715443 1.575591 10 8 0 1.231888 0.289730 3.207484 11 6 0 2.270339 -0.381070 3.926385 12 1 0 1.987648 -0.327329 4.974430 13 1 0 2.346131 -1.427682 3.620876 14 1 0 3.231631 0.117023 3.782561 15 1 0 -0.528552 1.460604 1.822529 16 6 0 -0.548747 -1.758441 -0.595629 17 8 0 -0.228045 -2.107456 0.420623 18 6 0 -1.145530 -1.574938 -1.891270 19 6 0 -2.013479 -2.807313 -2.267690 20 1 0 -1.410815 -3.710870 -2.330225 21 1 0 -2.815541 -2.949212 -1.546901 22 1 0 -2.445981 -2.602248 -3.245366 23 1 0 -1.740396 -0.658023 -1.809565 24 1 0 -0.330008 -1.382582 -2.593990 25 1 0 -0.544235 1.682141 -0.651458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384861 0.000000 3 C 2.410393 1.401071 0.000000 4 C 2.785518 2.424892 1.402487 0.000000 5 C 2.409053 2.788305 2.415898 1.390196 0.000000 6 C 1.402501 2.423217 2.798954 2.418681 1.392001 7 H 2.164564 3.404337 3.881718 3.398866 2.151741 8 H 3.393047 3.871117 3.394675 2.140716 1.082964 9 H 3.865830 3.409653 2.164680 1.080440 2.139082 10 O 3.609001 2.333145 1.351424 2.435586 3.680629 11 C 4.804399 3.654681 2.395313 2.834698 4.223867 12 H 5.615063 4.350267 3.259991 3.894620 5.277539 13 H 5.026752 4.019338 2.712112 2.803810 4.129872 14 H 5.045582 4.028407 2.729849 2.845096 4.175794 15 H 2.157101 1.083122 2.144468 3.399047 3.871271 16 C 3.039046 3.424088 3.734232 3.695975 3.332382 17 O 3.334330 3.274155 3.239622 3.271672 3.325246 18 C 3.510833 4.294052 4.880250 4.795989 4.097120 19 C 5.016522 5.661845 6.170166 6.091348 5.484321 20 H 5.568728 6.153760 6.440580 6.177381 5.584721 21 H 5.298284 5.740266 6.287295 6.416066 6.010787 22 H 5.550943 6.360291 6.993083 6.897356 6.145839 23 H 3.151630 4.003573 4.877073 5.035184 4.374092 24 H 3.552986 4.550808 5.053675 4.709358 3.743270 25 H 1.083415 2.138533 3.391263 3.868750 3.390407 6 7 8 9 10 6 C 0.000000 7 H 1.083446 0.000000 8 H 2.147373 2.476676 0.000000 9 H 3.391189 4.281729 2.452259 0.000000 10 O 4.147933 5.230558 4.568278 2.724654 0.000000 11 C 5.047403 6.108479 4.873237 2.538631 1.430096 12 H 6.014617 7.089694 5.956612 3.618983 2.018423 13 H 5.082012 6.103429 4.648420 2.316611 2.088525 14 H 5.123088 6.134679 4.693974 2.359598 2.087945 15 H 3.412471 4.310194 4.954033 4.296979 2.527488 16 C 2.970217 3.362780 3.896950 4.429406 4.672188 17 O 3.348362 3.995227 3.937664 3.848098 3.955313 18 C 3.368430 3.318393 4.526222 5.600743 5.926752 19 C 4.893982 4.807960 5.806710 6.782269 7.078249 20 H 5.236985 5.163037 5.746293 6.722923 7.324951 21 H 5.425771 5.496209 6.464586 7.109704 7.033961 22 H 5.404820 5.121806 6.414881 7.636985 7.970541 23 H 3.369346 3.315169 4.966196 5.963171 5.907918 24 H 3.020130 2.685031 3.966432 5.483587 6.236445 25 H 2.154968 2.489199 4.288213 4.948963 4.470443 11 12 13 14 15 11 C 0.000000 12 H 1.086830 0.000000 13 H 1.092921 1.780841 0.000000 14 H 1.092183 1.779183 1.787838 0.000000 15 H 3.956232 4.411627 4.454218 4.448136 0.000000 16 C 5.503909 6.285454 5.125294 6.080886 4.026183 17 O 4.638178 5.367988 4.162942 5.312277 3.845348 18 C 6.851174 7.649259 6.526647 7.363058 4.836060 19 C 7.912289 8.637571 7.455520 8.524579 6.095081 20 H 7.986466 8.738185 7.398864 8.577367 6.690882 21 H 7.900532 8.513087 7.460820 8.623993 6.002488 22 H 8.866302 9.612354 8.455129 9.435118 6.772507 23 H 7.004558 7.747919 6.839720 7.522873 4.375986 24 H 7.090848 7.985365 6.766705 7.456170 5.256307 25 H 5.756329 6.488376 6.023127 6.030529 2.483936 16 17 18 19 20 16 C 0.000000 17 O 1.121352 0.000000 18 C 1.438231 2.543659 0.000000 19 C 2.457917 3.302212 1.553633 0.000000 20 H 2.750266 3.396623 2.196648 1.087902 0.000000 21 H 2.731521 3.357804 2.190013 1.087647 1.779600 22 H 3.366394 4.313181 2.140120 1.088558 1.771466 23 H 2.025978 3.059706 1.096027 2.214475 3.114416 24 H 2.045131 3.102214 1.093569 2.229440 2.580434 25 H 3.441038 3.950998 3.536560 4.992602 5.714350 21 22 23 24 25 21 H 0.000000 22 H 1.772495 0.000000 23 H 2.544499 2.517813 0.000000 24 H 3.119070 2.527690 1.769040 0.000000 25 H 5.235464 5.357330 2.872000 3.634811 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.052108 1.493689 1.028131 2 6 0 0.971606 0.613053 1.335264 3 6 0 1.776022 0.095755 0.311391 4 6 0 1.539645 0.474665 -1.018091 5 6 0 0.502625 1.352667 -1.311937 6 6 0 -0.310935 1.857340 -0.301446 7 1 0 -1.089625 2.573622 -0.534764 8 1 0 0.336518 1.654054 -2.338770 9 1 0 2.158744 0.097423 -1.819187 10 8 0 2.747068 -0.760469 0.699074 11 6 0 3.608425 -1.323044 -0.294278 12 1 0 4.282845 -1.987097 0.239941 13 1 0 3.037698 -1.895367 -1.029937 14 1 0 4.186509 -0.545256 -0.797993 15 1 0 1.171291 0.314666 2.357147 16 6 0 -1.853869 -0.673380 -0.109090 17 8 0 -1.028861 -1.413088 -0.281204 18 6 0 -3.099278 0.012410 0.108066 19 6 0 -4.291427 -0.975795 -0.018446 20 1 0 -4.344875 -1.404818 -1.016751 21 1 0 -4.213945 -1.770654 0.719912 22 1 0 -5.197810 -0.402943 0.169352 23 1 0 -3.022172 0.442843 1.113082 24 1 0 -3.137610 0.838715 -0.607227 25 1 0 -0.657465 1.909109 1.824848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6485909 0.5091927 0.4621690 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.3337597808 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.96D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999898 0.012694 -0.003841 -0.005327 Ang= 1.64 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999636 -0.026371 0.005579 0.001129 Ang= -3.09 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= 11784972. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 5.37D-15 for 1665 212. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1963 1870. Error on total polarization charges = 0.01767 SCF Done: E(RB3LYP) = -539.266416991 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0043 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 -0.001868646 -0.001518542 -0.000431791 2 6 0.000834296 0.000764309 -0.000339210 3 6 0.000400044 -0.000758028 -0.000884819 4 6 -0.000066977 0.000031861 0.000541815 5 6 0.000372514 0.000340631 0.000359858 6 6 -0.000043024 0.000092821 0.000153605 7 1 -0.000200166 0.000306600 0.000156473 8 1 0.000193869 -0.000495741 0.000211295 9 1 -0.000027707 -0.000023035 0.000023980 10 8 -0.000211848 0.000088390 0.000522051 11 6 0.000817721 -0.000590406 0.000358466 12 1 -0.000287724 0.000152235 -0.000243444 13 1 -0.000251436 0.000272652 0.000279277 14 1 -0.000091581 0.000114314 -0.000183220 15 1 0.000440668 0.000310073 -0.000282306 16 6 0.001147928 -0.001006243 0.002234368 17 8 -0.000044937 0.001307519 -0.002874957 18 6 -0.002323011 -0.001015477 0.000558430 19 6 0.001132839 0.000471896 0.000648935 20 1 0.000579733 0.000185704 -0.000014898 21 1 0.000010234 -0.000196041 -0.000127583 22 1 0.000175876 0.000778199 -0.000221744 23 1 0.000342142 0.000068435 -0.000780235 24 1 -0.000728675 -0.000594664 -0.000049730 25 1 -0.000302132 0.000912538 0.000385385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874957 RMS 0.000749643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034740 RMS 0.000601189 Search for a local minimum. Step number 39 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 34 33 38 37 39 DE= -9.95D-05 DEPred=-2.19D-04 R= 4.55D-01 Trust test= 4.55D-01 RLast= 4.91D-01 DXMaxT set to 1.04D-01 ITU= 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00172 0.00317 0.00352 0.00614 Eigenvalues --- 0.00728 0.01213 0.01465 0.01676 0.01713 Eigenvalues --- 0.01889 0.02042 0.02253 0.02467 0.02899 Eigenvalues --- 0.03359 0.04228 0.05262 0.05421 0.05558 Eigenvalues --- 0.06070 0.07407 0.08729 0.09673 0.10190 Eigenvalues --- 0.10277 0.12352 0.14184 0.15266 0.15938 Eigenvalues --- 0.15977 0.16091 0.16125 0.16216 0.16334 Eigenvalues --- 0.16451 0.16616 0.17216 0.19840 0.20690 Eigenvalues --- 0.22032 0.23596 0.25045 0.26458 0.28816 Eigenvalues --- 0.31222 0.33354 0.33569 0.34154 0.34470 Eigenvalues --- 0.34753 0.34798 0.34882 0.34916 0.34992 Eigenvalues --- 0.35128 0.35321 0.35740 0.35830 0.35937 Eigenvalues --- 0.36438 0.38376 0.40244 0.41424 0.43044 Eigenvalues --- 0.48925 0.53104 0.82071 1.29334 RFO step: Lambda=-1.24488015D-03 EMin= 1.67810429D-04 Quartic linear search produced a step of -0.25921. Maximum step size ( 0.104) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.05736619 RMS(Int)= 0.00153916 Iteration 2 RMS(Cart)= 0.00208303 RMS(Int)= 0.00012926 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00012925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61701 -0.00045 0.00048 -0.00577 -0.00537 2.61164 R2 2.65034 0.00006 -0.00013 -0.00415 -0.00434 2.64600 R3 5.74296 -0.00013 0.02600 -0.03050 -0.00450 5.73846 R4 2.04736 0.00049 0.00006 0.00087 0.00093 2.04828 R5 2.64764 0.00014 -0.00020 0.00045 0.00023 2.64787 R6 2.04680 -0.00037 -0.00009 -0.00149 -0.00159 2.04522 R7 2.65032 -0.00071 -0.00088 0.00189 0.00107 2.65139 R8 2.55382 0.00079 0.00135 -0.01476 -0.01342 2.54040 R9 2.62709 0.00029 0.00108 -0.00171 -0.00055 2.62654 R10 2.04173 0.00002 0.00028 -0.00057 -0.00029 2.04144 R11 2.63050 0.00144 -0.00046 0.00930 0.00886 2.63936 R12 2.04651 0.00024 0.00017 0.00026 0.00043 2.04693 R13 2.04742 -0.00013 -0.00005 0.00059 0.00053 2.04795 R14 2.70249 0.00025 0.00031 -0.00922 -0.00891 2.69358 R15 2.05381 -0.00014 -0.00013 0.00113 0.00099 2.05480 R16 2.06532 -0.00035 -0.00021 -0.00003 -0.00024 2.06509 R17 2.06393 -0.00003 -0.00009 0.00138 0.00128 2.06521 R18 2.11905 -0.00303 -0.00107 -0.00023 -0.00130 2.11775 R19 2.71786 0.00038 -0.00098 -0.00453 -0.00551 2.71235 R20 2.93594 -0.00216 -0.00156 0.00890 0.00734 2.94328 R21 2.07119 -0.00017 0.00008 -0.00632 -0.00624 2.06495 R22 2.06655 -0.00061 -0.00011 0.00273 0.00262 2.06917 R23 2.05584 0.00014 0.00011 0.00191 0.00202 2.05786 R24 2.05535 -0.00007 -0.00003 -0.00052 -0.00055 2.05480 R25 2.05708 0.00029 0.00016 -0.00156 -0.00141 2.05567 A1 2.10778 -0.00062 -0.00075 -0.00032 -0.00093 2.10686 A2 1.63865 0.00105 -0.00764 0.05104 0.04311 1.68176 A3 2.08722 -0.00038 -0.00076 -0.00223 -0.00360 2.08362 A4 1.28777 -0.00127 0.01139 -0.05188 -0.04026 1.24750 A5 2.08817 0.00099 0.00143 0.00249 0.00415 2.09232 A6 1.78988 0.00063 0.00182 0.01616 0.01793 1.80781 A7 2.09109 0.00095 0.00112 -0.00032 0.00054 2.09162 A8 2.11847 -0.00062 -0.00092 0.00031 -0.00052 2.11795 A9 2.07362 -0.00032 -0.00021 0.00008 -0.00004 2.07357 A10 2.09004 -0.00000 -0.00048 0.00420 0.00362 2.09366 A11 2.02287 -0.00066 0.00005 -0.01178 -0.01169 2.01118 A12 2.17027 0.00066 0.00043 0.00760 0.00807 2.17834 A13 2.09061 -0.00037 -0.00027 -0.00372 -0.00398 2.08663 A14 2.10825 0.00014 0.00048 -0.00977 -0.00929 2.09896 A15 2.08430 0.00022 -0.00021 0.01348 0.01327 2.09757 A16 2.10774 0.00025 0.00059 -0.00231 -0.00177 2.10597 A17 2.08357 -0.00059 -0.00135 0.00676 0.00541 2.08898 A18 2.09181 0.00033 0.00078 -0.00436 -0.00357 2.08824 A19 2.07867 -0.00020 -0.00011 0.00262 0.00230 2.08097 A20 2.10390 -0.00019 -0.00027 -0.00364 -0.00384 2.10006 A21 2.09835 0.00040 0.00058 -0.00011 0.00054 2.09889 A22 2.07459 0.00113 -0.00023 0.00905 0.00883 2.08342 A23 1.84698 -0.00063 -0.00101 0.00345 0.00243 1.84941 A24 1.93801 0.00006 -0.00002 -0.00173 -0.00176 1.93626 A25 1.93800 -0.00011 -0.00036 0.00813 0.00777 1.94576 A26 1.91235 0.00004 0.00019 -0.00355 -0.00336 1.90899 A27 1.91067 0.00032 0.00053 -0.00366 -0.00314 1.90753 A28 1.91652 0.00030 0.00063 -0.00263 -0.00200 1.91452 A29 1.66256 -0.00123 0.00262 -0.01422 -0.01187 1.65069 A30 1.68793 0.00125 -0.01021 0.02584 0.01536 1.70329 A31 2.91665 0.00003 0.00819 -0.00531 0.00265 2.91930 A32 1.92716 0.00030 0.00085 -0.00469 -0.00386 1.92330 A33 1.83879 0.00021 0.00103 -0.01020 -0.00919 1.82959 A34 1.86700 0.00024 -0.00045 0.00995 0.00948 1.87648 A35 1.95891 0.00043 0.00235 0.02712 0.02952 1.98843 A36 1.98281 -0.00107 -0.00299 -0.00801 -0.01096 1.97185 A37 1.88126 -0.00004 -0.00067 -0.01518 -0.01578 1.86548 A38 1.94256 -0.00071 -0.00131 0.00332 0.00198 1.94454 A39 1.93360 0.00066 0.00163 0.00797 0.00959 1.94319 A40 1.86517 -0.00115 -0.00183 -0.00775 -0.00956 1.85560 A41 1.91585 0.00021 0.00070 -0.00170 -0.00104 1.91482 A42 1.90174 0.00069 0.00065 -0.00328 -0.00263 1.89911 A43 1.90370 0.00029 0.00010 0.00111 0.00124 1.90493 D1 0.02034 -0.00036 -0.00374 -0.02982 -0.03350 -0.01316 D2 -3.12642 -0.00024 -0.00611 -0.01303 -0.01907 3.13770 D3 1.30181 -0.00115 0.00505 -0.05975 -0.05477 1.24705 D4 -1.84494 -0.00103 0.00269 -0.04296 -0.04033 -1.88528 D5 -3.11730 0.00014 0.00239 -0.00997 -0.00764 -3.12494 D6 0.01913 0.00026 0.00002 0.00681 0.00679 0.02592 D7 -0.03403 0.00043 0.00487 0.01116 0.01602 -0.01800 D8 -3.10335 0.00037 0.00128 0.02905 0.03033 -3.07302 D9 -1.51373 -0.00026 0.00678 -0.01853 -0.01182 -1.52555 D10 1.70013 -0.00032 0.00318 -0.00064 0.00248 1.70262 D11 3.10361 -0.00007 -0.00129 -0.00871 -0.00998 3.09363 D12 0.03428 -0.00013 -0.00489 0.00918 0.00432 0.03861 D13 -0.34335 -0.00012 -0.04534 0.05324 0.00848 -0.33487 D14 2.71465 -0.00000 -0.04226 0.06801 0.02629 2.74094 D15 1.76753 -0.00096 -0.04511 0.04261 -0.00262 1.76491 D16 -1.45765 -0.00084 -0.04202 0.05739 0.01519 -1.44246 D17 -2.46354 -0.00018 -0.04264 0.03663 -0.00639 -2.46993 D18 0.59447 -0.00006 -0.03956 0.05141 0.01141 0.60588 D19 0.00114 0.00007 0.00018 0.02532 0.02549 0.02662 D20 -3.13679 0.00003 -0.00030 0.02124 0.02099 -3.11580 D21 -3.13542 -0.00005 0.00249 0.00896 0.01142 -3.12400 D22 0.00984 -0.00009 0.00201 0.00489 0.00692 0.01676 D23 -0.00858 0.00016 0.00221 -0.00239 -0.00014 -0.00873 D24 3.12580 0.00007 0.00142 -0.00231 -0.00084 3.12496 D25 3.12901 0.00021 0.00273 0.00201 0.00477 3.13378 D26 -0.01979 0.00011 0.00194 0.00209 0.00407 -0.01572 D27 -3.13789 -0.00014 0.00729 -0.04594 -0.03867 3.10663 D28 0.00756 -0.00018 0.00679 -0.05021 -0.04340 -0.03584 D29 -0.00543 -0.00010 -0.00106 -0.01635 -0.01738 -0.02281 D30 3.12355 0.00000 0.00033 -0.00752 -0.00715 3.11639 D31 -3.13992 -0.00001 -0.00029 -0.01634 -0.01658 3.12668 D32 -0.01094 0.00009 0.00110 -0.00750 -0.00636 -0.01730 D33 0.02645 -0.00018 -0.00244 0.01210 0.00968 0.03613 D34 3.09601 -0.00015 0.00112 -0.00588 -0.00480 3.09120 D35 -3.10247 -0.00028 -0.00382 0.00315 -0.00061 -3.10307 D36 -0.03291 -0.00025 -0.00027 -0.01484 -0.01509 -0.04800 D37 -3.11931 -0.00014 -0.00961 0.00270 -0.00690 -3.12621 D38 -1.04554 -0.00043 -0.00999 -0.00043 -0.01042 -1.05596 D39 1.09211 -0.00009 -0.00946 0.00070 -0.00876 1.08335 D40 -2.87629 -0.00107 -0.02604 -0.01522 -0.04127 -2.91756 D41 -0.75749 -0.00026 -0.02211 0.00859 -0.01353 -0.77103 D42 1.24128 -0.00009 -0.02259 -0.00894 -0.03154 1.20975 D43 -0.11667 -0.00058 -0.02550 0.06442 0.03893 -0.07774 D44 2.00213 0.00023 -0.02157 0.08823 0.06666 2.06879 D45 -2.28228 0.00040 -0.02205 0.07070 0.04866 -2.23362 D46 -1.08099 0.00009 -0.00259 -0.02118 -0.02378 -1.10477 D47 1.05589 0.00033 -0.00147 -0.01544 -0.01689 1.03900 D48 3.12773 0.00035 -0.00154 -0.01433 -0.01588 3.11185 D49 -3.12691 -0.00065 -0.00595 -0.02243 -0.02842 3.12786 D50 -0.99002 -0.00040 -0.00482 -0.01669 -0.02153 -1.01155 D51 1.08181 -0.00038 -0.00490 -0.01558 -0.02052 1.06130 D52 1.01639 -0.00012 -0.00459 -0.01724 -0.02181 0.99458 D53 -3.12991 0.00013 -0.00347 -0.01150 -0.01493 3.13835 D54 -1.05808 0.00015 -0.00354 -0.01039 -0.01391 -1.07199 Item Value Threshold Converged? Maximum Force 0.003035 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.194729 0.001800 NO RMS Displacement 0.057793 0.001200 NO Predicted change in Energy=-3.644792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243522 1.159832 -0.139965 2 6 0 0.295384 1.088711 1.239248 3 6 0 1.331957 0.381256 1.862434 4 6 0 2.331335 -0.225434 1.086722 5 6 0 2.277953 -0.127489 -0.298698 6 6 0 1.226138 0.544717 -0.925247 7 1 0 1.215143 0.657554 -2.003030 8 1 0 3.060916 -0.574946 -0.898743 9 1 0 3.141150 -0.759004 1.562662 10 8 0 1.275203 0.345804 3.205092 11 6 0 2.261972 -0.386465 3.927435 12 1 0 2.001864 -0.282647 4.978105 13 1 0 2.243085 -1.443814 3.652008 14 1 0 3.262948 0.019538 3.761426 15 1 0 -0.456586 1.563295 1.856214 16 6 0 -0.557488 -1.733564 -0.596003 17 8 0 -0.218135 -2.080578 0.414100 18 6 0 -1.153694 -1.563485 -1.890506 19 6 0 -1.964794 -2.834754 -2.280185 20 1 0 -1.318488 -3.706525 -2.370554 21 1 0 -2.754196 -3.036525 -1.560134 22 1 0 -2.411250 -2.627045 -3.250170 23 1 0 -1.761589 -0.659796 -1.801862 24 1 0 -0.348400 -1.337017 -2.597005 25 1 0 -0.552778 1.722084 -0.613918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382019 0.000000 3 C 2.408417 1.401191 0.000000 4 C 2.789747 2.428031 1.403053 0.000000 5 C 2.412738 2.788369 2.413343 1.389904 0.000000 6 C 1.400203 2.418114 2.794474 2.421284 1.396689 7 H 2.160403 3.397679 3.877087 3.401782 2.156527 8 H 3.394541 3.871295 3.395250 2.143950 1.083191 9 H 3.870028 3.408376 2.159453 1.080285 2.146760 10 O 3.593942 2.318728 1.344324 2.434998 3.675059 11 C 4.796761 3.642795 2.391349 2.846118 4.234090 12 H 5.600639 4.332637 3.255296 3.905725 5.286298 13 H 5.015605 4.003577 2.713597 2.841290 4.164373 14 H 5.063404 4.038681 2.732350 2.842878 4.180483 15 H 2.153524 1.082283 2.143861 3.400613 3.870414 16 C 3.036664 3.472862 3.753182 3.667604 3.272246 17 O 3.319695 3.314961 3.249782 3.223938 3.248552 18 C 3.526055 4.350785 4.903574 4.774903 4.046250 19 C 5.041222 5.734840 6.194561 6.049904 5.408925 20 H 5.576454 6.215267 6.453913 6.114897 5.480554 21 H 5.349076 5.844147 6.331812 6.385194 5.947792 22 H 5.573296 6.425542 7.014285 6.860647 6.078453 23 H 3.177014 4.066542 4.907227 5.028381 4.342897 24 H 3.552700 4.584262 5.065833 4.688971 3.693630 25 H 1.083905 2.134189 3.388563 3.873384 3.396074 6 7 8 9 10 6 C 0.000000 7 H 1.083729 0.000000 8 H 2.149595 2.478988 0.000000 9 H 3.399508 4.293052 2.469581 0.000000 10 O 4.135417 5.217790 4.569246 2.720282 0.000000 11 C 5.048621 6.111975 4.895491 2.550273 1.425380 12 H 6.011311 7.087959 5.978660 3.631824 2.016572 13 H 5.093104 6.119793 4.704585 2.375048 2.083089 14 H 5.137053 6.150571 4.702277 2.335708 2.089757 15 H 3.406698 4.302187 4.953250 4.292197 2.510150 16 C 2.912094 3.292323 3.811416 4.391984 4.704344 17 O 3.282065 3.923541 3.839617 3.788211 3.988361 18 C 3.322625 3.249163 4.441142 5.569312 5.959030 19 C 4.841356 4.731282 5.680922 6.719142 7.120519 20 H 5.161113 5.059599 5.581415 6.636748 7.364538 21 H 5.391793 5.440407 6.349200 7.049401 7.098139 22 H 5.356858 5.049225 6.299596 7.581693 8.006134 23 H 3.338535 3.261412 4.907074 5.946991 5.941626 24 H 2.968984 2.603034 3.884364 5.460209 6.255582 25 H 2.155843 2.487649 4.291416 4.953624 4.452022 11 12 13 14 15 11 C 0.000000 12 H 1.087356 0.000000 13 H 1.092796 1.779053 0.000000 14 H 1.092863 1.778189 1.787034 0.000000 15 H 3.934727 4.381516 4.422195 4.455104 0.000000 16 C 5.497774 6.302867 5.096348 6.054444 4.110089 17 O 4.622172 5.384338 4.116689 5.266215 3.926113 18 C 6.848400 7.666545 6.501684 7.345544 4.929566 19 C 7.899001 8.656235 7.404856 8.483946 6.223128 20 H 7.969138 8.760735 7.353633 8.513183 6.810246 21 H 7.892919 8.541225 7.394320 8.594448 6.173232 22 H 8.853091 9.626853 8.408504 9.400181 6.888746 23 H 7.006325 7.763619 6.811520 7.527127 4.475119 24 H 7.091256 8.001108 6.765898 7.437185 5.315513 25 H 5.743925 6.466519 6.003156 6.049963 2.477099 16 17 18 19 20 16 C 0.000000 17 O 1.120664 0.000000 18 C 1.435314 2.540446 0.000000 19 C 2.455524 3.298298 1.557517 0.000000 20 H 2.760566 3.407166 2.202323 1.088973 0.000000 21 H 2.729978 3.353064 2.200137 1.087356 1.779589 22 H 3.358473 4.305259 2.135718 1.087813 1.770066 23 H 2.014182 3.051452 1.092724 2.236186 3.130863 24 H 2.050604 3.104288 1.094955 2.226279 2.570392 25 H 3.455697 3.953358 3.575715 5.053217 5.756898 21 22 23 24 25 21 H 0.000000 22 H 1.772431 0.000000 23 H 2.586995 2.527790 0.000000 24 H 3.122704 2.519155 1.757266 0.000000 25 H 5.327845 5.414671 2.923318 3.651370 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.031579 1.540735 0.968169 2 6 0 1.032363 0.722732 1.298133 3 6 0 1.797958 0.131602 0.284346 4 6 0 1.502905 0.396768 -1.061458 5 6 0 0.443139 1.238503 -1.378020 6 6 0 -0.345846 1.799860 -0.371480 7 1 0 -1.140976 2.491944 -0.622988 8 1 0 0.228031 1.463382 -2.415546 9 1 0 2.099561 -0.044142 -1.846707 10 8 0 2.789838 -0.670334 0.708941 11 6 0 3.596732 -1.351262 -0.248644 12 1 0 4.307820 -1.941055 0.324803 13 1 0 2.990124 -2.016471 -0.868101 14 1 0 4.140548 -0.649096 -0.885493 15 1 0 1.286599 0.518364 2.330090 16 6 0 -1.854523 -0.668791 -0.039898 17 8 0 -1.024781 -1.406269 -0.193334 18 6 0 -3.102210 0.016996 0.142031 19 6 0 -4.289416 -0.982488 0.009998 20 1 0 -4.337682 -1.412731 -0.989214 21 1 0 -4.221312 -1.777485 0.748702 22 1 0 -5.194981 -0.406659 0.188066 23 1 0 -3.023555 0.484156 1.126724 24 1 0 -3.142571 0.828072 -0.592444 25 1 0 -0.609198 2.006623 1.758203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6724004 0.5075586 0.4629268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.2862099178 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999597 0.028027 -0.004356 -0.001264 Ang= 3.25 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= 11619072. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 217 215. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1516 638. Error on total polarization charges = 0.01749 SCF Done: E(RB3LYP) = -539.266225802 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847304 0.002249564 -0.000666115 2 6 0.000051364 -0.001290477 -0.000550008 3 6 -0.001159817 0.000747601 -0.004319175 4 6 -0.000947384 0.000422081 0.001181894 5 6 -0.002129822 0.001207994 -0.001119370 6 6 0.003451705 -0.001871853 -0.000293293 7 1 -0.000094642 -0.000224030 0.000411620 8 1 0.000301107 -0.000422110 0.000667990 9 1 0.000707838 -0.000220049 -0.000900238 10 8 -0.000627576 0.000685253 0.004716611 11 6 0.003044349 -0.002107058 0.001984846 12 1 -0.000291721 0.000270972 -0.000583391 13 1 -0.000033604 -0.000011605 -0.000076229 14 1 -0.000629697 0.000416192 -0.000342793 15 1 0.000016310 0.000141527 0.000164954 16 6 0.005237688 -0.000176377 0.000164457 17 8 -0.001209778 -0.000073814 0.000501760 18 6 -0.001023792 -0.003871647 -0.000761848 19 6 0.000882264 0.002739405 -0.000098337 20 1 0.000714609 0.001259304 0.000496860 21 1 -0.000102478 0.000364918 0.000187408 22 1 -0.000608386 0.000268071 -0.000688002 23 1 -0.003302378 0.000457650 -0.001435524 24 1 -0.000381793 -0.001267848 0.001397101 25 1 -0.000017062 0.000306335 -0.000041178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237688 RMS 0.001529751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005689132 RMS 0.001085308 Search for a local minimum. Step number 40 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 34 33 38 37 40 39 DE= 1.91D-04 DEPred=-3.64D-04 R=-5.25D-01 Trust test=-5.25D-01 RLast= 1.92D-01 DXMaxT set to 5.18D-02 ITU= -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00156 0.00290 0.00337 0.00469 Eigenvalues --- 0.00743 0.01377 0.01529 0.01705 0.01728 Eigenvalues --- 0.01865 0.02130 0.02260 0.02572 0.02906 Eigenvalues --- 0.03403 0.04466 0.05173 0.05330 0.05827 Eigenvalues --- 0.06082 0.07307 0.09621 0.09853 0.10135 Eigenvalues --- 0.10466 0.12514 0.13813 0.15500 0.15944 Eigenvalues --- 0.16002 0.16072 0.16112 0.16145 0.16303 Eigenvalues --- 0.16518 0.16721 0.17302 0.19639 0.20719 Eigenvalues --- 0.22048 0.23859 0.25002 0.27030 0.30768 Eigenvalues --- 0.31233 0.33185 0.33580 0.34207 0.34376 Eigenvalues --- 0.34759 0.34830 0.34881 0.34891 0.35033 Eigenvalues --- 0.35123 0.35547 0.35743 0.35862 0.36127 Eigenvalues --- 0.37752 0.38846 0.40366 0.41762 0.43053 Eigenvalues --- 0.48792 0.54315 0.83757 1.28751 RFO step: Lambda=-5.01554181D-04 EMin= 7.75823786D-04 Quartic linear search produced a step of -0.71818. Maximum step size ( 0.052) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.05620153 RMS(Int)= 0.00114852 Iteration 2 RMS(Cart)= 0.00198711 RMS(Int)= 0.00006776 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00006775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 0.00165 0.00386 0.00030 0.00412 2.61576 R2 2.64600 0.00196 0.00312 0.00096 0.00405 2.65005 R3 5.73846 0.00013 0.00323 0.02923 0.03246 5.77092 R4 2.04828 0.00018 -0.00066 -0.00005 -0.00072 2.04757 R5 2.64787 0.00095 -0.00016 -0.00119 -0.00136 2.64650 R6 2.04522 0.00013 0.00114 -0.00004 0.00109 2.04631 R7 2.65139 -0.00046 -0.00077 -0.00098 -0.00172 2.64966 R8 2.54040 0.00569 0.00964 0.00131 0.01095 2.55135 R9 2.62654 -0.00027 0.00040 0.00214 0.00258 2.62911 R10 2.04144 0.00026 0.00021 0.00105 0.00126 2.04270 R11 2.63936 -0.00213 -0.00636 -0.00069 -0.00704 2.63232 R12 2.04693 0.00003 -0.00031 0.00027 -0.00004 2.04690 R13 2.04795 -0.00043 -0.00038 -0.00027 -0.00066 2.04729 R14 2.69358 0.00269 0.00640 0.00200 0.00840 2.70198 R15 2.05480 -0.00046 -0.00071 -0.00050 -0.00121 2.05359 R16 2.06509 0.00004 0.00017 -0.00113 -0.00096 2.06412 R17 2.06521 -0.00039 -0.00092 -0.00039 -0.00131 2.06390 R18 2.11775 0.00010 0.00093 -0.00273 -0.00180 2.11595 R19 2.71235 0.00248 0.00396 0.00397 0.00793 2.72028 R20 2.94328 -0.00426 -0.00527 -0.00575 -0.01102 2.93226 R21 2.06495 0.00211 0.00448 -0.00036 0.00413 2.06908 R22 2.06917 -0.00144 -0.00188 -0.00244 -0.00432 2.06484 R23 2.05786 -0.00065 -0.00145 -0.00039 -0.00184 2.05602 R24 2.05480 0.00013 0.00040 0.00000 0.00040 2.05520 R25 2.05567 0.00093 0.00101 0.00108 0.00209 2.05776 A1 2.10686 -0.00069 0.00067 -0.00226 -0.00146 2.10540 A2 1.68176 -0.00016 -0.03096 -0.02033 -0.05141 1.63035 A3 2.08362 0.00026 0.00259 -0.00224 0.00012 2.08374 A4 1.24750 -0.00039 0.02892 0.01639 0.04535 1.29285 A5 2.09232 0.00044 -0.00298 0.00469 0.00172 2.09404 A6 1.80781 0.00030 -0.01288 -0.00071 -0.01379 1.79402 A7 2.09162 0.00031 -0.00038 0.00455 0.00399 2.09562 A8 2.11795 -0.00006 0.00037 -0.00285 -0.00245 2.11551 A9 2.07357 -0.00025 0.00003 -0.00162 -0.00156 2.07201 A10 2.09366 -0.00099 -0.00260 -0.00236 -0.00503 2.08863 A11 2.01118 0.00308 0.00839 0.00060 0.00902 2.02020 A12 2.17834 -0.00208 -0.00580 0.00177 -0.00400 2.17435 A13 2.08663 0.00082 0.00286 -0.00052 0.00232 2.08896 A14 2.09896 0.00073 0.00667 0.00320 0.00988 2.10884 A15 2.09757 -0.00156 -0.00953 -0.00268 -0.01220 2.08537 A16 2.10597 0.00085 0.00127 0.00234 0.00359 2.10956 A17 2.08898 -0.00129 -0.00389 -0.00461 -0.00848 2.08050 A18 2.08824 0.00044 0.00257 0.00226 0.00485 2.09308 A19 2.08097 -0.00029 -0.00165 -0.00121 -0.00300 2.07797 A20 2.10006 0.00020 0.00276 0.00089 0.00365 2.10371 A21 2.09889 0.00009 -0.00039 0.00109 0.00071 2.09960 A22 2.08342 -0.00073 -0.00634 0.00102 -0.00532 2.07810 A23 1.84941 -0.00065 -0.00174 -0.00372 -0.00547 1.84394 A24 1.93626 0.00026 0.00126 0.00006 0.00132 1.93757 A25 1.94576 -0.00098 -0.00558 -0.00265 -0.00824 1.93753 A26 1.90899 0.00037 0.00241 0.00162 0.00403 1.91302 A27 1.90753 0.00052 0.00226 0.00146 0.00369 1.91122 A28 1.91452 0.00047 0.00144 0.00312 0.00455 1.91908 A29 1.65069 0.00001 0.00853 0.01443 0.02305 1.67373 A30 1.70329 0.00124 -0.01103 -0.01079 -0.02173 1.68156 A31 2.91930 -0.00133 -0.00190 -0.00261 -0.00437 2.91492 A32 1.92330 0.00183 0.00277 0.00364 0.00644 1.92974 A33 1.82959 0.00158 0.00660 0.00218 0.00885 1.83844 A34 1.87648 -0.00151 -0.00681 -0.00120 -0.00799 1.86849 A35 1.98843 -0.00270 -0.02120 0.00210 -0.01914 1.96930 A36 1.97185 -0.00016 0.00787 -0.00587 0.00197 1.97382 A37 1.86548 0.00108 0.01133 -0.00052 0.01076 1.87624 A38 1.94454 -0.00193 -0.00142 -0.00503 -0.00643 1.93811 A39 1.94319 -0.00022 -0.00689 0.00951 0.00262 1.94581 A40 1.85560 0.00038 0.00687 -0.00465 0.00221 1.85782 A41 1.91482 0.00101 0.00074 0.00134 0.00212 1.91693 A42 1.89911 0.00077 0.00189 0.00001 0.00191 1.90102 A43 1.90493 0.00002 -0.00089 -0.00150 -0.00241 1.90252 D1 -0.01316 0.00040 0.02406 0.00849 0.03259 0.01943 D2 3.13770 0.00007 0.01369 -0.00153 0.01219 -3.13330 D3 1.24705 -0.00010 0.03933 0.01581 0.05507 1.30212 D4 -1.88528 -0.00044 0.02897 0.00579 0.03467 -1.85061 D5 -3.12494 0.00023 0.00549 0.00131 0.00691 -3.11803 D6 0.02592 -0.00010 -0.00488 -0.00871 -0.01350 0.01243 D7 -0.01800 -0.00015 -0.01151 0.00464 -0.00686 -0.02486 D8 -3.07302 -0.00025 -0.02178 -0.00563 -0.02741 -3.10043 D9 -1.52555 0.00003 0.00849 0.01852 0.02707 -1.49848 D10 1.70262 -0.00007 -0.00178 0.00826 0.00652 1.70913 D11 3.09363 0.00002 0.00717 0.01174 0.01895 3.11257 D12 0.03861 -0.00008 -0.00311 0.00148 -0.00161 0.03700 D13 -0.33487 0.00041 -0.00609 -0.05369 -0.05945 -0.39432 D14 2.74094 -0.00003 -0.01888 -0.05073 -0.06938 2.67155 D15 1.76491 -0.00025 0.00188 -0.05061 -0.04887 1.71604 D16 -1.44246 -0.00069 -0.01091 -0.04765 -0.05880 -1.50127 D17 -2.46993 0.00011 0.00459 -0.04385 -0.03930 -2.50922 D18 0.60588 -0.00033 -0.00820 -0.04089 -0.04923 0.55665 D19 0.02662 -0.00034 -0.01830 -0.01520 -0.03351 -0.00688 D20 -3.11580 -0.00053 -0.01507 -0.01566 -0.03076 3.13663 D21 -3.12400 -0.00001 -0.00820 -0.00544 -0.01361 -3.13762 D22 0.01676 -0.00020 -0.00497 -0.00590 -0.01086 0.00589 D23 -0.00873 -0.00000 0.00010 0.00872 0.00880 0.00007 D24 3.12496 -0.00002 0.00061 0.00846 0.00905 3.13401 D25 3.13378 0.00020 -0.00343 0.00923 0.00579 3.13957 D26 -0.01572 0.00019 -0.00292 0.00897 0.00604 -0.00968 D27 3.10663 0.00061 0.02777 0.01289 0.04067 -3.13589 D28 -0.03584 0.00041 0.03117 0.01240 0.04357 0.00772 D29 -0.02281 0.00024 0.01248 0.00453 0.01699 -0.00581 D30 3.11639 0.00015 0.00514 0.00402 0.00919 3.12558 D31 3.12668 0.00025 0.01191 0.00476 0.01664 -3.13986 D32 -0.01730 0.00015 0.00457 0.00426 0.00884 -0.00847 D33 0.03613 -0.00018 -0.00695 -0.01120 -0.01811 0.01801 D34 3.09120 -0.00007 0.00345 -0.00095 0.00254 3.09374 D35 -3.10307 -0.00008 0.00043 -0.01068 -0.01023 -3.11331 D36 -0.04800 0.00002 0.01083 -0.00044 0.01042 -0.03758 D37 -3.12621 -0.00013 0.00495 -0.00556 -0.00059 -3.12680 D38 -1.05596 0.00007 0.00748 -0.00579 0.00169 -1.05427 D39 1.08335 0.00017 0.00629 -0.00362 0.00267 1.08601 D40 -2.91756 0.00048 0.02964 -0.07004 -0.04043 -2.95798 D41 -0.77103 -0.00079 0.00972 -0.06418 -0.05444 -0.82547 D42 1.20975 0.00052 0.02265 -0.06428 -0.04164 1.16811 D43 -0.07774 0.00025 -0.02796 -0.05211 -0.08008 -0.15781 D44 2.06879 -0.00102 -0.04788 -0.04625 -0.09409 1.97470 D45 -2.23362 0.00029 -0.03495 -0.04635 -0.08129 -2.31491 D46 -1.10477 0.00088 0.01708 -0.00143 0.01563 -1.08914 D47 1.03900 0.00063 0.01213 0.00352 0.01562 1.05463 D48 3.11185 0.00077 0.01141 0.00411 0.01550 3.12735 D49 3.12786 -0.00065 0.02041 -0.00807 0.01238 3.14024 D50 -1.01155 -0.00089 0.01546 -0.00311 0.01237 -0.99918 D51 1.06130 -0.00076 0.01473 -0.00253 0.01225 1.07355 D52 0.99458 0.00014 0.01567 -0.00435 0.01130 1.00588 D53 3.13835 -0.00010 0.01072 0.00061 0.01129 -3.13355 D54 -1.07199 0.00003 0.00999 0.00119 0.01117 -1.06082 Item Value Threshold Converged? Maximum Force 0.005689 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.194786 0.001800 NO RMS Displacement 0.056774 0.001200 NO Predicted change in Energy=-1.105900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280474 1.150067 -0.174542 2 6 0 0.280713 1.038236 1.205133 3 6 0 1.316424 0.353964 1.853504 4 6 0 2.346761 -0.223206 1.097674 5 6 0 2.330411 -0.110560 -0.288930 6 6 0 1.299030 0.563114 -0.939134 7 1 0 1.318219 0.683660 -2.015617 8 1 0 3.138098 -0.546482 -0.864147 9 1 0 3.158943 -0.749527 1.579131 10 8 0 1.232885 0.303010 3.200070 11 6 0 2.257042 -0.372332 3.934520 12 1 0 1.968392 -0.294499 4.979303 13 1 0 2.315553 -1.424698 3.647825 14 1 0 3.226512 0.108571 3.787237 15 1 0 -0.505137 1.481228 1.804122 16 6 0 -0.555013 -1.757387 -0.592414 17 8 0 -0.191575 -2.125403 0.400680 18 6 0 -1.201139 -1.556242 -1.862947 19 6 0 -1.997056 -2.822511 -2.276239 20 1 0 -1.334426 -3.675815 -2.404824 21 1 0 -2.770140 -3.061872 -1.549707 22 1 0 -2.466864 -2.593198 -3.231457 23 1 0 -1.840723 -0.678061 -1.726730 24 1 0 -0.421697 -1.287046 -2.579834 25 1 0 -0.514515 1.700692 -0.663248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384199 0.000000 3 C 2.412456 1.400468 0.000000 4 C 2.788181 2.423084 1.402140 0.000000 5 C 2.409254 2.784460 2.415362 1.391268 0.000000 6 C 1.402345 2.420866 2.800514 2.421699 1.392965 7 H 2.164257 3.402260 3.883143 3.401894 2.153315 8 H 3.394090 3.867545 3.393365 2.139968 1.083172 9 H 3.869032 3.408838 2.165144 1.080950 2.141119 10 O 3.607297 2.329584 1.350116 2.436738 3.680859 11 C 4.807173 3.653100 2.396434 2.842180 4.232191 12 H 5.612304 4.343824 3.258249 3.900678 5.283859 13 H 5.038000 4.021612 2.716888 2.819189 4.150327 14 H 5.045745 4.026074 2.729098 2.849173 4.179252 15 H 2.154522 1.082862 2.142721 3.396688 3.867168 16 C 3.053841 3.427115 3.733978 3.691937 3.336137 17 O 3.358931 3.298305 3.245308 3.247662 3.300843 18 C 3.517101 4.282559 4.878424 4.809351 4.127877 19 C 5.038417 5.675698 6.174457 6.083455 5.480059 20 H 5.556186 6.153271 6.434243 6.143219 5.533451 21 H 5.379383 5.805836 6.320584 6.422564 6.026228 22 H 5.559193 6.357658 6.989696 6.894144 6.151081 23 H 3.201690 4.005245 4.883721 5.071408 4.448335 24 H 3.495425 4.497365 5.036711 4.724424 3.769146 25 H 1.083526 2.135903 3.391173 3.871579 3.393280 6 7 8 9 10 6 C 0.000000 7 H 1.083380 0.000000 8 H 2.149186 2.480139 0.000000 9 H 3.394696 4.285382 2.451789 0.000000 10 O 4.147896 5.230254 4.568296 2.728548 0.000000 11 C 5.054242 6.115606 4.881987 2.550208 1.429826 12 H 6.017595 7.092843 5.964697 3.631203 2.015852 13 H 5.101461 6.124901 4.669661 2.333807 2.087493 14 H 5.124488 6.135586 4.698115 2.369943 2.087371 15 H 3.409312 4.307104 4.950195 4.295623 2.521426 16 C 2.990387 3.390164 3.896050 4.418694 4.671697 17 O 3.353376 4.001100 3.896089 3.808904 3.970247 18 C 3.405281 3.374557 4.565764 5.613288 5.917384 19 C 4.910650 4.832412 5.791729 6.763539 7.084586 20 H 5.201140 5.117913 5.671851 6.680226 7.337368 21 H 5.483746 5.564240 6.457900 7.091586 7.064490 22 H 5.422084 5.151982 6.419408 7.628275 7.964967 23 H 3.466824 3.452051 5.054703 5.994204 5.889221 24 H 3.012621 2.688741 4.020468 5.514245 6.218778 25 H 2.158504 2.494427 4.293219 4.952386 4.464543 11 12 13 14 15 11 C 0.000000 12 H 1.086714 0.000000 13 H 1.092287 1.780647 0.000000 14 H 1.092169 1.779425 1.788909 0.000000 15 H 3.950180 4.399242 4.449712 4.443213 0.000000 16 C 5.506284 6.289010 5.131321 6.079726 4.029206 17 O 4.642953 5.383443 4.161806 5.304972 3.882752 18 C 6.853560 7.645542 6.538580 7.368872 4.812280 19 C 7.916707 8.646300 7.459692 8.523065 6.115336 20 H 7.999933 8.767396 7.417846 8.571193 6.708058 21 H 7.910937 8.528775 7.453788 8.631020 6.084256 22 H 8.865594 9.611040 8.459398 9.432716 6.768040 23 H 6.995349 7.721875 6.835052 7.529906 4.348935 24 H 7.102757 7.989883 6.804059 7.469723 5.185496 25 H 5.754862 6.479506 6.030149 6.028013 2.477129 16 17 18 19 20 16 C 0.000000 17 O 1.119714 0.000000 18 C 1.439511 2.543063 0.000000 19 C 2.459521 3.303273 1.551687 0.000000 20 H 2.751851 3.403048 2.191800 1.087999 0.000000 21 H 2.743151 3.366004 2.197000 1.087567 1.780288 22 H 3.364268 4.311402 2.133109 1.088919 1.771383 23 H 2.025998 3.056201 1.094908 2.219249 3.114912 24 H 2.046663 3.104716 1.092668 2.220716 2.563186 25 H 3.459041 3.984374 3.538127 5.025836 5.710706 21 22 23 24 25 21 H 0.000000 22 H 1.771981 0.000000 23 H 2.564705 2.514757 0.000000 24 H 3.118711 2.512639 1.764166 0.000000 25 H 5.343751 5.370740 2.923745 3.550844 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.041733 1.523471 1.002361 2 6 0 0.976176 0.640730 1.319595 3 6 0 1.775433 0.097729 0.305864 4 6 0 1.533538 0.446462 -1.030500 5 6 0 0.502065 1.328498 -1.336608 6 6 0 -0.300132 1.866099 -0.332707 7 1 0 -1.072046 2.586056 -0.576681 8 1 0 0.331668 1.604167 -2.370161 9 1 0 2.143314 0.043938 -1.827119 10 8 0 2.745520 -0.748178 0.713526 11 6 0 3.607898 -1.338231 -0.262458 12 1 0 4.284290 -1.981139 0.294417 13 1 0 3.038796 -1.936645 -0.977380 14 1 0 4.182772 -0.574122 -0.790179 15 1 0 1.178940 0.363773 2.346616 16 6 0 -1.855779 -0.676353 -0.091235 17 8 0 -1.034342 -1.405818 -0.307756 18 6 0 -3.100201 -0.003880 0.175945 19 6 0 -4.296764 -0.970769 -0.026777 20 1 0 -4.352328 -1.312789 -1.058124 21 1 0 -4.235953 -1.825697 0.642702 22 1 0 -5.195671 -0.401742 0.205427 23 1 0 -3.017575 0.359867 1.205355 24 1 0 -3.139464 0.869784 -0.479107 25 1 0 -0.639171 1.953984 1.797191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6402205 0.5085138 0.4616028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.9568792900 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 0.005846 -0.000363 0.000708 Ang= 0.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.022166 0.004012 0.001938 Ang= -2.59 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= 11796867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1628 208. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1977 1962. Error on total polarization charges = 0.01817 SCF Done: E(RB3LYP) = -539.266459005 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0043 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 -0.001804826 -0.001898209 -0.000446844 2 6 0.000202060 0.001312857 0.000349505 3 6 0.000474048 -0.000475070 -0.001853650 4 6 -0.000139696 0.000078494 0.000294883 5 6 0.000092042 0.000659332 0.000248069 6 6 0.000329026 -0.000762376 0.000392988 7 1 -0.000110972 0.000254620 0.000134234 8 1 0.000083437 -0.000181761 0.000078493 9 1 -0.000189155 0.000182375 -0.000087664 10 8 -0.000448606 -0.000118166 0.001500953 11 6 0.000602576 -0.000113247 0.000261452 12 1 -0.000047076 -0.000038855 -0.000074344 13 1 -0.000013776 -0.000106908 0.000114215 14 1 -0.000017332 -0.000036828 -0.000217076 15 1 0.000234286 0.000271914 -0.000052632 16 6 -0.000110256 -0.000883856 -0.001361638 17 8 0.000868913 0.000656443 0.000473036 18 6 -0.000339325 -0.000920459 0.000783485 19 6 0.000545931 0.000329656 -0.000212244 20 1 0.000114496 0.000206549 0.000077631 21 1 -0.000097141 0.000443332 0.000514500 22 1 -0.000040854 0.000283145 -0.000110943 23 1 -0.000669579 0.000601826 -0.000698413 24 1 0.000328416 -0.000524694 -0.000082693 25 1 0.000153361 0.000779888 -0.000025303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898209 RMS 0.000596341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609814 RMS 0.000405006 Search for a local minimum. Step number 41 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 32 34 33 37 40 39 41 DE= -4.20D-05 DEPred=-1.11D-04 R= 3.80D-01 Trust test= 3.80D-01 RLast= 1.91D-01 DXMaxT set to 5.18D-02 ITU= 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00224 0.00307 0.00388 0.00676 Eigenvalues --- 0.01355 0.01422 0.01660 0.01756 0.01808 Eigenvalues --- 0.02012 0.02250 0.02340 0.02555 0.02932 Eigenvalues --- 0.03455 0.04519 0.05232 0.05326 0.05809 Eigenvalues --- 0.06103 0.07477 0.09664 0.09907 0.10311 Eigenvalues --- 0.10553 0.13046 0.14016 0.15448 0.15847 Eigenvalues --- 0.15989 0.16016 0.16119 0.16145 0.16301 Eigenvalues --- 0.16537 0.16769 0.17270 0.19470 0.20753 Eigenvalues --- 0.22108 0.23879 0.24911 0.27105 0.30915 Eigenvalues --- 0.32089 0.33238 0.33648 0.34244 0.34429 Eigenvalues --- 0.34766 0.34838 0.34864 0.34902 0.35111 Eigenvalues --- 0.35218 0.35688 0.35811 0.35884 0.36427 Eigenvalues --- 0.37908 0.39717 0.40743 0.42448 0.43033 Eigenvalues --- 0.49052 0.54395 0.85598 1.28970 RFO step: Lambda=-3.15865189D-04 EMin= 8.79149529D-04 Quartic linear search produced a step of -0.41565. Maximum step size ( 0.052) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.02917069 RMS(Int)= 0.00038527 Iteration 2 RMS(Cart)= 0.00070334 RMS(Int)= 0.00005712 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61576 0.00056 0.00052 0.00052 0.00104 2.61680 R2 2.65005 0.00005 0.00012 -0.00089 -0.00076 2.64929 R3 5.77092 -0.00034 -0.01162 0.03074 0.01912 5.79005 R4 2.04757 0.00029 -0.00009 0.00023 0.00014 2.04771 R5 2.64650 0.00064 0.00047 0.00099 0.00145 2.64795 R6 2.04631 -0.00009 0.00020 -0.00055 -0.00034 2.04597 R7 2.64966 -0.00067 0.00027 -0.00135 -0.00109 2.64857 R8 2.55135 0.00161 0.00103 0.00132 0.00235 2.55370 R9 2.62911 -0.00036 -0.00084 -0.00010 -0.00095 2.62817 R10 2.04270 -0.00027 -0.00040 -0.00046 -0.00086 2.04184 R11 2.63232 -0.00010 -0.00076 0.00093 0.00019 2.63251 R12 2.04690 0.00009 -0.00016 0.00025 0.00009 2.04698 R13 2.04729 -0.00011 0.00005 0.00010 0.00015 2.04744 R14 2.70198 0.00058 0.00021 -0.00116 -0.00094 2.70104 R15 2.05359 -0.00006 0.00009 0.00014 0.00023 2.05382 R16 2.06412 0.00008 0.00050 0.00071 0.00121 2.06534 R17 2.06390 -0.00001 0.00001 0.00024 0.00025 2.06415 R18 2.11595 0.00048 0.00129 -0.00007 0.00122 2.11717 R19 2.72028 -0.00005 -0.00101 -0.00667 -0.00768 2.71261 R20 2.93226 -0.00140 0.00153 0.00044 0.00197 2.93423 R21 2.06908 0.00079 0.00088 0.00004 0.00091 2.06999 R22 2.06484 0.00016 0.00071 0.00239 0.00309 2.06794 R23 2.05602 -0.00011 -0.00008 0.00107 0.00099 2.05701 R24 2.05520 0.00031 0.00006 -0.00031 -0.00024 2.05496 R25 2.05776 0.00019 -0.00028 -0.00075 -0.00103 2.05673 A1 2.10540 -0.00024 0.00099 -0.00043 0.00045 2.10585 A2 1.63035 0.00078 0.00345 0.01663 0.02004 1.65039 A3 2.08374 -0.00001 0.00145 -0.00009 0.00110 2.08484 A4 1.29285 -0.00063 -0.00211 -0.00151 -0.00360 1.28925 A5 2.09404 0.00024 -0.00244 0.00040 -0.00211 2.09193 A6 1.79402 0.00028 -0.00172 0.01163 0.00987 1.80389 A7 2.09562 -0.00025 -0.00188 -0.00157 -0.00350 2.09211 A8 2.11551 0.00010 0.00123 0.00043 0.00167 2.11718 A9 2.07201 0.00015 0.00067 0.00119 0.00187 2.07389 A10 2.08863 0.00011 0.00058 0.00219 0.00272 2.09135 A11 2.02020 0.00071 0.00111 -0.00109 0.00004 2.02025 A12 2.17435 -0.00082 -0.00169 -0.00109 -0.00276 2.17159 A13 2.08896 0.00015 0.00069 -0.00052 0.00013 2.08908 A14 2.10884 -0.00011 -0.00024 -0.00287 -0.00309 2.10575 A15 2.08537 -0.00004 -0.00044 0.00337 0.00295 2.08831 A16 2.10956 0.00008 -0.00076 -0.00133 -0.00210 2.10746 A17 2.08050 -0.00021 0.00127 0.00145 0.00273 2.08323 A18 2.09308 0.00013 -0.00053 -0.00008 -0.00060 2.09248 A19 2.07797 0.00015 0.00029 0.00189 0.00218 2.08015 A20 2.10371 -0.00031 0.00008 -0.00300 -0.00293 2.10078 A21 2.09960 0.00015 -0.00052 0.00082 0.00029 2.09989 A22 2.07810 -0.00063 -0.00146 -0.00123 -0.00269 2.07541 A23 1.84394 -0.00003 0.00126 0.00127 0.00253 1.84647 A24 1.93757 0.00010 0.00018 0.00037 0.00056 1.93813 A25 1.93753 -0.00014 0.00019 0.00218 0.00237 1.93990 A26 1.91302 -0.00010 -0.00028 -0.00166 -0.00193 1.91108 A27 1.91122 0.00018 -0.00023 -0.00023 -0.00046 1.91076 A28 1.91908 -0.00002 -0.00106 -0.00186 -0.00292 1.91616 A29 1.67373 -0.00126 -0.00465 -0.01606 -0.02057 1.65316 A30 1.68156 0.00028 0.00265 -0.00655 -0.00377 1.67779 A31 2.91492 0.00098 0.00072 0.02367 0.02431 2.93923 A32 1.92974 -0.00001 -0.00107 -0.00144 -0.00251 1.92724 A33 1.83844 0.00073 0.00014 0.00378 0.00394 1.84238 A34 1.86849 -0.00027 -0.00062 -0.00077 -0.00140 1.86709 A35 1.96930 -0.00063 -0.00432 0.00601 0.00169 1.97099 A36 1.97382 0.00011 0.00374 -0.00500 -0.00127 1.97254 A37 1.87624 0.00012 0.00209 -0.00229 -0.00021 1.87603 A38 1.93811 -0.00009 0.00185 0.00003 0.00188 1.93999 A39 1.94581 -0.00082 -0.00508 -0.00580 -0.01089 1.93492 A40 1.85782 -0.00020 0.00305 -0.00103 0.00203 1.85985 A41 1.91693 0.00048 -0.00045 0.00109 0.00063 1.91756 A42 1.90102 0.00026 0.00030 0.00278 0.00309 1.90410 A43 1.90252 0.00038 0.00049 0.00314 0.00362 1.90614 D1 0.01943 -0.00037 0.00038 -0.02457 -0.02417 -0.00474 D2 -3.13330 -0.00024 0.00286 -0.01948 -0.01661 3.13328 D3 1.30212 -0.00061 -0.00013 -0.01632 -0.01645 1.28567 D4 -1.85061 -0.00048 0.00236 -0.01122 -0.00889 -1.85950 D5 -3.11803 0.00019 0.00030 0.00736 0.00771 -3.11032 D6 0.01243 0.00032 0.00279 0.01246 0.01528 0.02770 D7 -0.02486 0.00022 -0.00381 0.01091 0.00712 -0.01775 D8 -3.10043 0.00039 -0.00121 0.01580 0.01459 -3.08584 D9 -1.49848 -0.00042 -0.00634 -0.00845 -0.01478 -1.51326 D10 1.70913 -0.00025 -0.00374 -0.00356 -0.00730 1.70183 D11 3.11257 -0.00035 -0.00373 -0.02121 -0.02489 3.08768 D12 0.03700 -0.00018 -0.00113 -0.01632 -0.01742 0.01958 D13 -0.39432 0.00012 0.02118 -0.04122 -0.02015 -0.41447 D14 2.67155 0.00029 0.01791 -0.03411 -0.01593 2.65563 D15 1.71604 -0.00030 0.02140 -0.04645 -0.02523 1.69081 D16 -1.50127 -0.00013 0.01813 -0.03933 -0.02100 -1.52227 D17 -2.50922 -0.00017 0.01899 -0.04855 -0.02983 -2.53906 D18 0.55665 0.00000 0.01572 -0.04143 -0.02561 0.53104 D19 -0.00688 0.00026 0.00333 0.02107 0.02441 0.01753 D20 3.13663 0.00022 0.00406 0.01668 0.02073 -3.12583 D21 -3.13762 0.00013 0.00091 0.01611 0.01704 -3.12058 D22 0.00589 0.00009 0.00164 0.01171 0.01335 0.01924 D23 0.00007 -0.00000 -0.00360 -0.00416 -0.00777 -0.00770 D24 3.13401 -0.00009 -0.00341 -0.00690 -0.01031 3.12370 D25 3.13957 0.00005 -0.00439 0.00065 -0.00375 3.13582 D26 -0.00968 -0.00004 -0.00420 -0.00209 -0.00629 -0.01596 D27 -3.13589 -0.00006 -0.00083 -0.00122 -0.00205 -3.13794 D28 0.00772 -0.00011 -0.00007 -0.00587 -0.00594 0.00179 D29 -0.00581 -0.00015 0.00016 -0.00944 -0.00929 -0.01510 D30 3.12558 -0.00007 -0.00085 -0.00415 -0.00499 3.12059 D31 -3.13986 -0.00007 -0.00003 -0.00671 -0.00675 3.13658 D32 -0.00847 0.00002 -0.00103 -0.00142 -0.00245 -0.01091 D33 0.01801 0.00005 0.00351 0.00618 0.00971 0.02772 D34 3.09374 -0.00014 0.00094 0.00116 0.00212 3.09586 D35 -3.11331 -0.00003 0.00451 0.00085 0.00536 -3.10794 D36 -0.03758 -0.00022 0.00194 -0.00418 -0.00223 -0.03980 D37 -3.12680 -0.00008 0.00311 -0.02192 -0.01880 3.13758 D38 -1.05427 -0.00016 0.00363 -0.02295 -0.01932 -1.07359 D39 1.08601 -0.00021 0.00253 -0.02354 -0.02101 1.06501 D40 -2.95798 0.00086 0.03396 0.01420 0.04820 -2.90979 D41 -0.82547 0.00055 0.02826 0.02297 0.05126 -0.77421 D42 1.16811 0.00090 0.03042 0.02176 0.05222 1.22032 D43 -0.15781 0.00011 0.01710 0.01049 0.02755 -0.13026 D44 1.97470 -0.00020 0.01140 0.01925 0.03061 2.00531 D45 -2.31491 0.00016 0.01356 0.01805 0.03157 -2.28334 D46 -1.08914 0.00032 0.00339 -0.00573 -0.00236 -1.09149 D47 1.05463 0.00029 0.00053 -0.00844 -0.00792 1.04671 D48 3.12735 0.00018 0.00016 -0.00847 -0.00832 3.11904 D49 3.14024 -0.00020 0.00667 -0.01340 -0.00674 3.13351 D50 -0.99918 -0.00022 0.00381 -0.01611 -0.01230 -1.01147 D51 1.07355 -0.00034 0.00344 -0.01614 -0.01270 1.06085 D52 1.00588 0.00004 0.00437 -0.01114 -0.00678 0.99910 D53 -3.13355 0.00001 0.00151 -0.01385 -0.01234 3.13730 D54 -1.06082 -0.00010 0.00114 -0.01388 -0.01274 -1.07355 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.106667 0.001800 NO RMS Displacement 0.029134 0.001200 NO Predicted change in Energy=-1.930684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271779 1.138249 -0.173175 2 6 0 0.274888 1.040602 1.208124 3 6 0 1.312603 0.358423 1.857156 4 6 0 2.353905 -0.203871 1.106225 5 6 0 2.344291 -0.088151 -0.279686 6 6 0 1.301547 0.565298 -0.932618 7 1 0 1.322051 0.688505 -2.008855 8 1 0 3.161758 -0.507692 -0.853354 9 1 0 3.169219 -0.718443 1.594022 10 8 0 1.222926 0.297577 3.204162 11 6 0 2.248222 -0.378750 3.935137 12 1 0 1.968971 -0.295625 4.982191 13 1 0 2.299940 -1.433646 3.654047 14 1 0 3.220605 0.093668 3.778900 15 1 0 -0.510934 1.485616 1.805318 16 6 0 -0.527174 -1.785417 -0.622288 17 8 0 -0.136152 -2.140635 0.365703 18 6 0 -1.187171 -1.572639 -1.879127 19 6 0 -2.025974 -2.819908 -2.268614 20 1 0 -1.390872 -3.693296 -2.405443 21 1 0 -2.783143 -3.027755 -1.516273 22 1 0 -2.514071 -2.583220 -3.212170 23 1 0 -1.797734 -0.673602 -1.741911 24 1 0 -0.410102 -1.333780 -2.611667 25 1 0 -0.518209 1.692198 -0.666377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384750 0.000000 3 C 2.411158 1.401236 0.000000 4 C 2.788081 2.425161 1.401564 0.000000 5 C 2.410541 2.787488 2.414519 1.390767 0.000000 6 C 1.401945 2.421306 2.797456 2.419909 1.393066 7 H 2.162189 3.401394 3.880088 3.400703 2.153647 8 H 3.394663 3.870519 3.393581 2.141234 1.083218 9 H 3.868520 3.408857 2.162384 1.080494 2.142091 10 O 3.608021 2.331315 1.351358 2.435550 3.680142 11 C 4.804773 3.653109 2.395165 2.836282 4.225921 12 H 5.613755 4.347297 3.259515 3.896113 5.279323 13 H 5.037430 4.025577 2.723080 2.829603 4.157713 14 H 5.040399 4.022788 2.720968 2.825401 4.156092 15 H 2.155862 1.082680 2.144420 3.398588 3.869922 16 C 3.063960 3.461228 3.758787 3.713443 3.353118 17 O 3.347816 3.316458 3.250940 3.240341 3.283567 18 C 3.519620 4.300903 4.892616 4.829604 4.151282 19 C 5.033640 5.682007 6.186264 6.116904 5.524269 20 H 5.575954 6.184045 6.472632 6.207355 5.609577 21 H 5.337795 5.772818 6.294550 6.421921 6.038294 22 H 5.553898 6.359982 6.999626 6.928710 6.199073 23 H 3.166484 3.992113 4.867500 5.056543 4.431391 24 H 3.538662 4.549473 5.079532 4.768558 3.817906 25 H 1.083600 2.137133 3.391025 3.871206 3.393093 6 7 8 9 10 6 C 0.000000 7 H 1.083460 0.000000 8 H 2.148947 2.480038 0.000000 9 H 3.394128 4.286287 2.456444 0.000000 10 O 4.146180 5.228594 4.568474 2.722665 0.000000 11 C 5.048016 6.109654 4.876558 2.538592 1.429327 12 H 6.014284 7.089551 5.959974 3.619262 2.017388 13 H 5.101967 6.126030 4.681536 2.347523 2.087939 14 H 5.109171 6.120167 4.671495 2.331492 2.088690 15 H 3.410040 4.306175 4.952825 4.294887 2.524772 16 C 2.994393 3.385630 3.910779 4.440021 4.695044 17 O 3.327866 3.971009 3.876701 3.802220 3.981057 18 C 3.414729 3.380207 4.593420 5.636538 5.928415 19 C 4.931217 4.856512 5.853363 6.806331 7.086983 20 H 5.249187 5.168889 5.769185 6.755732 7.363877 21 H 5.471323 5.559303 6.490919 7.101934 7.027726 22 H 5.446876 5.183433 6.487439 7.673113 7.964512 23 H 3.434439 3.414624 5.041192 5.983401 5.876327 24 H 3.058667 2.730087 4.065990 5.556798 6.257154 25 H 2.156919 2.489217 4.291460 4.951537 4.467393 11 12 13 14 15 11 C 0.000000 12 H 1.086835 0.000000 13 H 1.092928 1.780056 0.000000 14 H 1.092300 1.779339 1.787709 0.000000 15 H 3.952839 4.406276 4.454313 4.444877 0.000000 16 C 5.518303 6.313510 5.138419 6.078427 4.073475 17 O 4.640079 5.398848 4.153020 5.282976 3.919522 18 C 6.858059 7.659613 6.541810 7.363311 4.835842 19 C 7.919250 8.654810 7.464124 8.519855 6.117990 20 H 8.026966 8.798286 7.446175 8.593772 6.732454 21 H 7.877165 8.501596 7.423686 8.592271 6.047018 22 H 8.866968 9.616563 8.464109 9.430127 6.763370 23 H 6.977505 7.716507 6.817988 7.500119 4.347518 24 H 7.130176 8.025237 6.827406 7.487255 5.241080 25 H 5.754642 6.484121 6.031495 6.024494 2.480324 16 17 18 19 20 16 C 0.000000 17 O 1.120359 0.000000 18 C 1.435449 2.542936 0.000000 19 C 2.454986 3.312471 1.552729 0.000000 20 H 2.750567 3.415309 2.194467 1.088524 0.000000 21 H 2.726171 3.366805 2.190012 1.087438 1.781007 22 H 3.360317 4.318745 2.135167 1.088374 1.773317 23 H 2.025836 3.058608 1.095392 2.221742 3.118391 24 H 2.043357 3.096901 1.094306 2.222004 2.563543 25 H 3.477906 3.987701 3.546468 5.019921 5.726206 21 22 23 24 25 21 H 0.000000 22 H 1.773719 0.000000 23 H 2.562027 2.514247 0.000000 24 H 3.114605 2.519601 1.765738 0.000000 25 H 5.303792 5.361317 2.896716 3.598941 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.046037 1.512304 1.004218 2 6 0 0.979201 0.639858 1.328652 3 6 0 1.779000 0.095216 0.315170 4 6 0 1.550866 0.452621 -1.020719 5 6 0 0.525204 1.339088 -1.331245 6 6 0 -0.290673 1.862911 -0.330952 7 1 0 -1.060244 2.585349 -0.575346 8 1 0 0.366197 1.626807 -2.363377 9 1 0 2.170048 0.053502 -1.811152 10 8 0 2.742147 -0.760339 0.723264 11 6 0 3.600315 -1.352187 -0.254610 12 1 0 4.285307 -1.988678 0.299355 13 1 0 3.029503 -1.959188 -0.961869 14 1 0 4.166993 -0.590249 -0.794467 15 1 0 1.182248 0.367886 2.356757 16 6 0 -1.874235 -0.670359 -0.127827 17 8 0 -1.038502 -1.379718 -0.359270 18 6 0 -3.110241 0.000341 0.160212 19 6 0 -4.305661 -0.979459 0.012121 20 1 0 -4.391001 -1.343308 -1.010237 21 1 0 -4.205335 -1.818956 0.696008 22 1 0 -5.201748 -0.416118 0.265561 23 1 0 -3.002301 0.391148 1.177808 24 1 0 -3.173593 0.858021 -0.516453 25 1 0 -0.641663 1.952238 1.795342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6379788 0.5066727 0.4604301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.5832238296 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001496 0.000551 0.001034 Ang= -0.22 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= 11796867. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 4.97D-15 for 1980 133. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1965 1869. Error on total polarization charges = 0.01824 SCF Done: E(RB3LYP) = -539.266570246 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0043 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 -0.000135927 0.000636531 0.000107875 2 6 0.000384767 -0.000561066 -0.000294355 3 6 -0.000311907 0.000201424 -0.000945570 4 6 -0.000198691 0.000074589 0.000294737 5 6 -0.000634509 0.000457852 -0.000264291 6 6 0.000504721 -0.000447717 -0.000149972 7 1 -0.000086341 -0.000005097 0.000072833 8 1 0.000092730 -0.000253435 0.000233737 9 1 0.000116248 -0.000103670 -0.000318109 10 8 -0.000147910 0.000118048 0.000995610 11 6 0.001048947 -0.000675728 0.000603135 12 1 -0.000222856 0.000135814 -0.000201736 13 1 -0.000168503 0.000209969 0.000005915 14 1 -0.000241374 0.000212773 -0.000062696 15 1 0.000040436 0.000020576 -0.000007491 16 6 0.002025983 0.000160905 0.002022425 17 8 -0.000752014 0.000150669 -0.001481465 18 6 -0.000649093 -0.001488039 -0.000799143 19 6 0.000746647 0.000669997 0.000528452 20 1 0.000103840 0.000763850 0.000018467 21 1 -0.000373643 -0.000232937 0.000009809 22 1 -0.000168005 0.000217316 -0.000264567 23 1 -0.000656665 0.000005285 -0.000635589 24 1 0.000008535 -0.000425656 0.000437076 25 1 -0.000325417 0.000157746 0.000094912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025983 RMS 0.000573382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001623174 RMS 0.000369238 Search for a local minimum. Step number 42 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 35 33 37 40 39 41 42 DE= -1.11D-04 DEPred=-1.93D-04 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.7043D-02 4.5475D-01 Trust test= 5.76D-01 RLast= 1.52D-01 DXMaxT set to 8.70D-02 ITU= 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00074 0.00232 0.00233 0.00313 0.00679 Eigenvalues --- 0.01348 0.01549 0.01679 0.01765 0.01797 Eigenvalues --- 0.02081 0.02206 0.02303 0.02654 0.03022 Eigenvalues --- 0.03501 0.04472 0.05086 0.05358 0.05919 Eigenvalues --- 0.06150 0.07578 0.09490 0.09678 0.10009 Eigenvalues --- 0.10360 0.12001 0.13867 0.14938 0.15786 Eigenvalues --- 0.15943 0.16027 0.16113 0.16161 0.16359 Eigenvalues --- 0.16593 0.16697 0.17384 0.19295 0.20738 Eigenvalues --- 0.22166 0.23452 0.24835 0.26823 0.28799 Eigenvalues --- 0.31158 0.33361 0.33580 0.34151 0.34461 Eigenvalues --- 0.34756 0.34838 0.34887 0.34934 0.35113 Eigenvalues --- 0.35209 0.35656 0.35832 0.35896 0.36799 Eigenvalues --- 0.37289 0.38272 0.40515 0.42572 0.43173 Eigenvalues --- 0.49580 0.53870 0.80747 1.32521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 RFO step: Lambda=-4.31353919D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17550 -0.17550 Maximum step size ( 0.087) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.06686074 RMS(Int)= 0.00263873 Iteration 2 RMS(Cart)= 0.00280048 RMS(Int)= 0.00024132 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00024128 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61680 0.00011 0.00011 -0.00099 -0.00089 2.61590 R2 2.64929 0.00021 -0.00008 0.00634 0.00623 2.65553 R3 5.79005 0.00001 0.00209 -0.01956 -0.01747 5.77258 R4 2.04771 0.00026 0.00002 -0.00207 -0.00205 2.04565 R5 2.64795 -0.00005 0.00016 -0.00011 0.00006 2.64801 R6 2.04597 -0.00003 -0.00004 -0.00044 -0.00048 2.04549 R7 2.64857 -0.00012 -0.00012 0.00038 0.00029 2.64886 R8 2.55370 0.00133 0.00026 -0.00213 -0.00187 2.55182 R9 2.62817 0.00001 -0.00010 0.00217 0.00209 2.63026 R10 2.04184 0.00000 -0.00009 0.00318 0.00309 2.04492 R11 2.63251 -0.00038 0.00002 0.00270 0.00271 2.63522 R12 2.04698 0.00005 0.00001 0.00077 0.00078 2.04776 R13 2.04744 -0.00008 0.00002 -0.00003 -0.00002 2.04742 R14 2.70104 0.00055 -0.00010 0.00550 0.00539 2.70643 R15 2.05382 -0.00012 0.00003 -0.00161 -0.00159 2.05224 R16 2.06534 -0.00020 0.00013 -0.00092 -0.00079 2.06454 R17 2.06415 -0.00012 0.00003 -0.00066 -0.00063 2.06351 R18 2.11717 -0.00162 0.00013 -0.00070 -0.00057 2.11660 R19 2.71261 0.00107 -0.00084 0.00589 0.00506 2.71766 R20 2.93423 -0.00141 0.00022 -0.01943 -0.01922 2.91502 R21 2.06999 0.00030 0.00010 0.00084 0.00094 2.07093 R22 2.06794 -0.00038 0.00034 -0.00709 -0.00675 2.06119 R23 2.05701 -0.00058 0.00011 0.00180 0.00191 2.05892 R24 2.05496 0.00032 -0.00003 -0.00183 -0.00186 2.05311 R25 2.05673 0.00037 -0.00011 0.00258 0.00247 2.05920 A1 2.10585 -0.00016 0.00005 -0.00495 -0.00485 2.10100 A2 1.65039 0.00024 0.00219 0.01648 0.01853 1.66892 A3 2.08484 -0.00003 0.00012 -0.00476 -0.00498 2.07986 A4 1.28925 -0.00059 -0.00039 -0.02817 -0.02846 1.26079 A5 2.09193 0.00020 -0.00023 0.00928 0.00918 2.10112 A6 1.80389 0.00020 0.00108 0.02279 0.02388 1.82777 A7 2.09211 0.00036 -0.00038 0.00755 0.00710 2.09921 A8 2.11718 -0.00018 0.00018 -0.00590 -0.00573 2.11145 A9 2.07389 -0.00019 0.00020 -0.00170 -0.00150 2.07238 A10 2.09135 -0.00038 0.00030 -0.00304 -0.00277 2.08858 A11 2.02025 0.00029 0.00000 0.00441 0.00438 2.02463 A12 2.17159 0.00009 -0.00030 -0.00140 -0.00173 2.16985 A13 2.08908 0.00009 0.00001 -0.00044 -0.00044 2.08864 A14 2.10575 0.00031 -0.00034 0.00325 0.00288 2.10863 A15 2.08831 -0.00040 0.00032 -0.00293 -0.00264 2.08567 A16 2.10746 0.00030 -0.00023 0.00244 0.00217 2.10963 A17 2.08323 -0.00049 0.00030 -0.00617 -0.00586 2.07737 A18 2.09248 0.00019 -0.00007 0.00369 0.00363 2.09610 A19 2.08015 -0.00022 0.00024 -0.00107 -0.00090 2.07925 A20 2.10078 0.00006 -0.00032 0.00108 0.00079 2.10158 A21 2.09989 0.00017 0.00003 0.00006 0.00013 2.10002 A22 2.07541 0.00054 -0.00029 0.00070 0.00041 2.07582 A23 1.84647 -0.00042 0.00028 -0.00671 -0.00644 1.84002 A24 1.93813 -0.00006 0.00006 0.00228 0.00234 1.94046 A25 1.93990 -0.00027 0.00026 -0.00544 -0.00519 1.93471 A26 1.91108 0.00018 -0.00021 0.00340 0.00318 1.91427 A27 1.91076 0.00022 -0.00005 0.00200 0.00192 1.91268 A28 1.91616 0.00033 -0.00032 0.00425 0.00393 1.92008 A29 1.65316 -0.00001 -0.00225 -0.00036 -0.00221 1.65095 A30 1.67779 0.00062 -0.00041 0.03959 0.03956 1.71735 A31 2.93923 -0.00064 0.00266 -0.03695 -0.03478 2.90445 A32 1.92724 0.00069 -0.00027 0.00279 0.00243 1.92966 A33 1.84238 0.00049 0.00043 0.01054 0.01088 1.85327 A34 1.86709 -0.00058 -0.00015 -0.00317 -0.00336 1.86373 A35 1.97099 -0.00074 0.00019 0.00922 0.00934 1.98033 A36 1.97254 -0.00009 -0.00014 -0.01479 -0.01493 1.95761 A37 1.87603 0.00026 -0.00002 -0.00365 -0.00363 1.87240 A38 1.93999 -0.00078 0.00021 -0.01476 -0.01457 1.92541 A39 1.93492 0.00062 -0.00119 0.01032 0.00915 1.94407 A40 1.85985 -0.00020 0.00022 -0.00680 -0.00661 1.85324 A41 1.91756 0.00019 0.00007 0.00269 0.00279 1.92035 A42 1.90410 0.00030 0.00034 0.00634 0.00660 1.91070 A43 1.90614 -0.00013 0.00040 0.00220 0.00260 1.90875 D1 -0.00474 0.00019 -0.00264 0.00525 0.00262 -0.00212 D2 3.13328 0.00011 -0.00182 -0.01058 -0.01236 3.12092 D3 1.28567 -0.00034 -0.00180 -0.01737 -0.01919 1.26648 D4 -1.85950 -0.00042 -0.00097 -0.03319 -0.03417 -1.89366 D5 -3.11032 0.00004 0.00084 0.01846 0.01921 -3.09110 D6 0.02770 -0.00004 0.00167 0.00263 0.00423 0.03194 D7 -0.01775 -0.00004 0.00078 0.01131 0.01210 -0.00565 D8 -3.08584 -0.00011 0.00159 0.01024 0.01185 -3.07399 D9 -1.51326 -0.00001 -0.00161 0.00707 0.00540 -1.50786 D10 1.70183 -0.00008 -0.00080 0.00600 0.00516 1.70698 D11 3.08768 0.00011 -0.00272 -0.00225 -0.00499 3.08269 D12 0.01958 0.00004 -0.00190 -0.00331 -0.00524 0.01435 D13 -0.41447 0.00031 -0.00220 0.08692 0.08399 -0.33049 D14 2.65563 0.00009 -0.00174 0.08620 0.08568 2.74131 D15 1.69081 0.00012 -0.00276 0.07921 0.07547 1.76629 D16 -1.52227 -0.00009 -0.00230 0.07849 0.07717 -1.44510 D17 -2.53906 0.00022 -0.00326 0.08105 0.07657 -2.46249 D18 0.53104 0.00000 -0.00280 0.08032 0.07826 0.60931 D19 0.01753 -0.00021 0.00267 -0.01607 -0.01343 0.00410 D20 -3.12583 -0.00021 0.00227 -0.03006 -0.02784 3.12951 D21 -3.12058 -0.00013 0.00186 -0.00062 0.00123 -3.11935 D22 0.01924 -0.00013 0.00146 -0.01462 -0.01319 0.00606 D23 -0.00770 0.00007 -0.00085 0.01029 0.00944 0.00174 D24 3.12370 0.00011 -0.00113 -0.00332 -0.00445 3.11925 D25 3.13582 0.00007 -0.00041 0.02556 0.02512 -3.12224 D26 -0.01596 0.00011 -0.00069 0.01196 0.01123 -0.00474 D27 -3.13794 0.00021 -0.00022 -0.01580 -0.01602 3.12922 D28 0.00179 0.00020 -0.00065 -0.03053 -0.03118 -0.02940 D29 -0.01510 0.00009 -0.00102 0.00647 0.00544 -0.00966 D30 3.12059 0.00010 -0.00054 -0.00186 -0.00239 3.11820 D31 3.13658 0.00004 -0.00074 0.01990 0.01912 -3.12749 D32 -0.01091 0.00005 -0.00027 0.01157 0.01129 0.00038 D33 0.02772 -0.00010 0.00106 -0.01718 -0.01614 0.01158 D34 3.09586 -0.00004 0.00023 -0.01606 -0.01587 3.07999 D35 -3.10794 -0.00011 0.00059 -0.00878 -0.00819 -3.11613 D36 -0.03980 -0.00005 -0.00024 -0.00766 -0.00792 -0.04772 D37 3.13758 0.00001 -0.00205 0.02478 0.02274 -3.12286 D38 -1.07359 -0.00005 -0.00211 0.02607 0.02396 -1.04963 D39 1.06501 0.00014 -0.00230 0.02930 0.02698 1.09199 D40 -2.90979 0.00003 0.00527 0.03724 0.04272 -2.86707 D41 -0.77421 -0.00016 0.00560 0.05647 0.06233 -0.71188 D42 1.22032 0.00010 0.00571 0.05578 0.06171 1.28203 D43 -0.13026 0.00009 0.00301 0.10163 0.10439 -0.02587 D44 2.00531 -0.00011 0.00335 0.12086 0.12400 2.12931 D45 -2.28334 0.00016 0.00345 0.12017 0.12338 -2.15996 D46 -1.09149 0.00017 -0.00026 0.01197 0.01175 -1.07975 D47 1.04671 0.00030 -0.00087 0.01234 0.01148 1.05819 D48 3.11904 0.00036 -0.00091 0.01657 0.01564 3.13468 D49 3.13351 -0.00044 -0.00074 -0.00919 -0.00992 3.12358 D50 -1.01147 -0.00030 -0.00134 -0.00882 -0.01019 -1.02167 D51 1.06085 -0.00025 -0.00139 -0.00459 -0.00603 1.05483 D52 0.99910 -0.00015 -0.00074 -0.00007 -0.00076 0.99834 D53 3.13730 -0.00001 -0.00135 0.00030 -0.00103 3.13627 D54 -1.07355 0.00005 -0.00139 0.00454 0.00314 -1.07042 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.268006 0.001800 NO RMS Displacement 0.067287 0.001200 NO Predicted change in Energy=-2.072159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234095 1.159090 -0.131758 2 6 0 0.271152 1.059106 1.248405 3 6 0 1.311590 0.363530 1.878657 4 6 0 2.319588 -0.227736 1.104608 5 6 0 2.278142 -0.116284 -0.282175 6 6 0 1.239798 0.566892 -0.914428 7 1 0 1.245964 0.697410 -1.989971 8 1 0 3.074398 -0.558575 -0.869208 9 1 0 3.142662 -0.751575 1.572733 10 8 0 1.270587 0.332207 3.228038 11 6 0 2.295109 -0.374912 3.936191 12 1 0 2.040690 -0.275922 4.987314 13 1 0 2.309195 -1.431578 3.658998 14 1 0 3.274108 0.072636 3.752761 15 1 0 -0.487975 1.527593 1.861503 16 6 0 -0.558003 -1.750225 -0.621412 17 8 0 -0.229903 -2.103846 0.389446 18 6 0 -1.149693 -1.590660 -1.922428 19 6 0 -2.000597 -2.824959 -2.285691 20 1 0 -1.375519 -3.716368 -2.327521 21 1 0 -2.809987 -2.971047 -1.575808 22 1 0 -2.417229 -2.626746 -3.272875 23 1 0 -1.726051 -0.659377 -1.883734 24 1 0 -0.329561 -1.435190 -2.624505 25 1 0 -0.551388 1.740243 -0.597711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384276 0.000000 3 C 2.415715 1.401268 0.000000 4 C 2.793057 2.423371 1.401716 0.000000 5 C 2.413986 2.784282 2.415292 1.391871 0.000000 6 C 1.405243 2.420413 2.801398 2.423611 1.394501 7 H 2.165636 3.401200 3.883563 3.403672 2.155008 8 H 3.400225 3.867734 3.392423 2.138959 1.083630 9 H 3.875008 3.410179 2.165611 1.082127 2.142819 10 O 3.611963 2.333709 1.350367 2.433700 3.679389 11 C 4.811356 3.657458 2.397093 2.835511 4.226321 12 H 5.614975 4.346608 3.256415 3.893008 5.277251 13 H 5.038594 4.020955 2.717948 2.823871 4.154973 14 H 5.050896 4.032700 2.729169 2.830909 4.160330 15 H 2.151806 1.082424 2.143308 3.396539 3.866405 16 C 3.054717 3.475062 3.770104 3.684786 3.290679 17 O 3.336720 3.315589 3.268317 3.245173 3.269827 18 C 3.561249 4.369696 4.932040 4.801711 4.076061 19 C 5.050339 5.721595 6.203132 6.074842 5.445972 20 H 5.584114 6.189016 6.446554 6.132200 5.522073 21 H 5.330080 5.806181 6.327727 6.404915 5.975971 22 H 5.588263 6.422995 7.027383 6.881500 6.106817 23 H 3.196626 4.092958 4.942589 5.048138 4.346666 24 H 3.641674 4.645622 5.119301 4.730986 3.745150 25 H 1.082513 2.132760 3.390932 3.874705 3.398896 6 7 8 9 10 6 C 0.000000 7 H 1.083450 0.000000 8 H 2.152784 2.485313 0.000000 9 H 3.397826 4.288343 2.450508 0.000000 10 O 4.149223 5.230831 4.564500 2.723836 0.000000 11 C 5.052641 6.113099 4.871641 2.538928 1.432181 12 H 6.015175 7.089532 5.953764 3.619385 2.014431 13 H 5.104284 6.129755 4.674647 2.347247 2.091739 14 H 5.115209 6.122310 4.669145 2.334336 2.087297 15 H 3.407923 4.304602 4.949685 4.296454 2.527628 16 C 2.947368 3.334392 3.830898 4.416616 4.743261 17 O 3.315562 3.960662 3.858819 3.821387 4.030313 18 C 3.373538 3.313457 4.474083 5.598618 6.006869 19 C 4.887246 4.799447 5.735722 6.755700 7.146297 20 H 5.213735 5.144662 5.648017 6.664528 7.365940 21 H 5.418043 5.484510 6.398852 7.090374 7.116144 22 H 5.397725 5.110267 6.341365 7.609768 8.038486 23 H 3.352544 3.268796 4.907519 5.971602 6.007769 24 H 3.065221 2.726334 3.928927 5.490034 6.319528 25 H 2.164581 2.501272 4.301698 4.956409 4.465256 11 12 13 14 15 11 C 0.000000 12 H 1.085996 0.000000 13 H 1.092510 1.781028 0.000000 14 H 1.091965 1.779588 1.789556 0.000000 15 H 3.958461 4.406530 4.451049 4.455000 0.000000 16 C 5.550088 6.354886 5.161808 6.094365 4.112647 17 O 4.684474 5.444014 4.193915 5.322317 3.926946 18 C 6.904210 7.723446 6.568221 7.385414 4.947677 19 C 7.947807 8.702080 7.473630 8.525344 6.199351 20 H 7.992054 8.775760 7.391602 8.540809 6.770139 21 H 7.948840 8.594611 7.481924 8.641405 6.119200 22 H 8.902107 9.676267 8.474572 9.435971 6.880581 23 H 7.079702 7.845169 6.899375 7.570173 4.510263 24 H 7.145336 8.056165 6.815091 7.478603 5.378424 25 H 5.756100 6.478912 6.030170 6.028428 2.469205 16 17 18 19 20 16 C 0.000000 17 O 1.120059 0.000000 18 C 1.438125 2.540500 0.000000 19 C 2.450706 3.288119 1.542560 0.000000 20 H 2.728527 3.360740 2.175715 1.089534 0.000000 21 H 2.733626 3.357246 2.186822 1.086457 1.782772 22 H 3.354887 4.297722 2.122222 1.089680 1.779363 23 H 2.036601 3.080958 1.095889 2.219615 3.108861 24 H 2.040544 3.088841 1.090733 2.199685 2.527054 25 H 3.490555 3.981815 3.634248 5.078440 5.783255 21 22 23 24 25 21 H 0.000000 22 H 1.775624 0.000000 23 H 2.571683 2.505589 0.000000 24 H 3.100183 2.489687 1.760912 0.000000 25 H 5.315468 5.450546 2.965108 3.773656 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.029429 1.535119 0.982175 2 6 0 1.016377 0.688836 1.308235 3 6 0 1.795816 0.107666 0.299141 4 6 0 1.514859 0.391130 -1.044554 5 6 0 0.465809 1.248666 -1.363036 6 6 0 -0.318568 1.822056 -0.362732 7 1 0 -1.096076 2.532451 -0.617067 8 1 0 0.271650 1.477829 -2.404209 9 1 0 2.117590 -0.031085 -1.837932 10 8 0 2.801824 -0.691676 0.714464 11 6 0 3.628696 -1.330519 -0.264978 12 1 0 4.340243 -1.924606 0.300840 13 1 0 3.039572 -1.982176 -0.914480 14 1 0 4.163867 -0.590803 -0.863976 15 1 0 1.259600 0.476148 2.341312 16 6 0 -1.877206 -0.661434 -0.062896 17 8 0 -1.054846 -1.407185 -0.211588 18 6 0 -3.131746 0.020590 0.107916 19 6 0 -4.305797 -0.976836 0.028919 20 1 0 -4.332928 -1.452375 -0.950984 21 1 0 -4.237277 -1.731857 0.807145 22 1 0 -5.212768 -0.390372 0.173367 23 1 0 -3.066985 0.543088 1.069048 24 1 0 -3.185213 0.781614 -0.671624 25 1 0 -0.589968 2.011385 1.776405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6729718 0.5018593 0.4582776 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.5839402823 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.00D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999796 0.019800 -0.003420 -0.001934 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= 11820675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1635 212. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1965 1205. Error on total polarization charges = 0.01703 SCF Done: E(RB3LYP) = -539.266401098 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0043 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 0.003157468 0.000254554 0.000845924 2 6 -0.000713161 0.000463343 0.000199632 3 6 0.001240309 0.000278705 -0.001335961 4 6 0.000547721 -0.000156111 -0.000902498 5 6 -0.000302988 0.000716542 0.000944016 6 6 -0.001353762 -0.001229292 0.000768501 7 1 -0.000163874 -0.000188502 0.000057028 8 1 -0.000253579 0.000212062 -0.000093354 9 1 -0.001016273 0.000186136 -0.000663111 10 8 -0.000620411 -0.001265592 0.000658419 11 6 0.000013590 0.000942943 -0.000112381 12 1 0.000109077 -0.000143176 0.000385119 13 1 -0.000310521 0.000238307 -0.000107865 14 1 0.000034090 -0.000116168 0.000053684 15 1 -0.000166092 -0.000095723 0.000333111 16 6 0.001437145 0.000117419 -0.000686952 17 8 0.000034546 0.000485809 0.001287536 18 6 -0.000469753 0.003075280 0.001121543 19 6 0.000253032 -0.001675041 -0.000784452 20 1 -0.001601290 -0.000164709 -0.000685347 21 1 -0.000685314 -0.000232572 0.000171020 22 1 -0.000151949 -0.001013724 0.000296795 23 1 -0.000278122 -0.000887187 -0.000087962 24 1 0.002022263 0.000528283 -0.000632110 25 1 -0.000762150 -0.000331588 -0.001030334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157468 RMS 0.000879545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003837815 RMS 0.000676303 Search for a local minimum. Step number 43 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 38 40 39 41 42 43 DE= 1.69D-04 DEPred=-2.07D-04 R=-8.16D-01 Trust test=-8.16D-01 RLast= 3.24D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00128 0.00223 0.00242 0.00419 0.00638 Eigenvalues --- 0.01340 0.01487 0.01600 0.01771 0.01873 Eigenvalues --- 0.02047 0.02105 0.02319 0.02774 0.03010 Eigenvalues --- 0.03412 0.04468 0.04914 0.05394 0.05925 Eigenvalues --- 0.06287 0.07696 0.08290 0.09690 0.10292 Eigenvalues --- 0.10517 0.10968 0.14456 0.15505 0.15850 Eigenvalues --- 0.16011 0.16053 0.16138 0.16261 0.16496 Eigenvalues --- 0.16673 0.17147 0.18005 0.19240 0.21046 Eigenvalues --- 0.22181 0.23065 0.24854 0.27380 0.29021 Eigenvalues --- 0.32320 0.33399 0.33600 0.34425 0.34565 Eigenvalues --- 0.34757 0.34863 0.34883 0.35038 0.35139 Eigenvalues --- 0.35227 0.35720 0.35839 0.35892 0.36120 Eigenvalues --- 0.37239 0.39261 0.40747 0.43153 0.47491 Eigenvalues --- 0.49880 0.54424 0.78891 1.33329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 RFO step: Lambda=-2.68659080D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28118 0.41151 0.30731 Iteration 1 RMS(Cart)= 0.03252567 RMS(Int)= 0.00033249 Iteration 2 RMS(Cart)= 0.00058386 RMS(Int)= 0.00012010 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61590 -0.00000 0.00032 0.00113 0.00145 2.61736 R2 2.65553 -0.00160 -0.00425 0.00234 -0.00191 2.65362 R3 5.77258 -0.00057 0.00668 -0.03224 -0.02556 5.74702 R4 2.04565 0.00081 0.00143 -0.00008 0.00135 2.04700 R5 2.64801 0.00009 -0.00049 0.00088 0.00039 2.64840 R6 2.04549 0.00026 0.00045 -0.00035 0.00010 2.04558 R7 2.64886 -0.00008 0.00013 -0.00012 0.00000 2.64886 R8 2.55182 0.00093 0.00062 0.00383 0.00446 2.55628 R9 2.63026 -0.00145 -0.00121 -0.00336 -0.00457 2.62569 R10 2.04492 -0.00114 -0.00195 -0.00096 -0.00291 2.04201 R11 2.63522 -0.00132 -0.00201 0.00001 -0.00199 2.63323 R12 2.04776 -0.00022 -0.00059 0.00009 -0.00050 2.04726 R13 2.04742 -0.00009 -0.00003 -0.00033 -0.00037 2.04706 R14 2.70643 -0.00037 -0.00359 0.00479 0.00121 2.70764 R15 2.05224 0.00033 0.00107 -0.00064 0.00043 2.05267 R16 2.06454 -0.00017 0.00020 -0.00013 0.00007 2.06461 R17 2.06351 -0.00004 0.00038 -0.00052 -0.00014 2.06338 R18 2.11660 0.00100 0.00003 0.00039 0.00042 2.11702 R19 2.71766 0.00102 -0.00128 0.00538 0.00411 2.72177 R20 2.91502 0.00384 0.01321 -0.00847 0.00473 2.91975 R21 2.07093 -0.00059 -0.00096 0.00041 -0.00055 2.07038 R22 2.06119 0.00201 0.00390 -0.00009 0.00381 2.06500 R23 2.05892 -0.00079 -0.00168 -0.00086 -0.00254 2.05639 R24 2.05311 0.00064 0.00141 -0.00031 0.00109 2.05420 R25 2.05920 -0.00037 -0.00146 0.00065 -0.00081 2.05839 A1 2.10100 0.00039 0.00335 -0.00167 0.00170 2.10270 A2 1.66892 -0.00007 -0.01948 0.03851 0.01915 1.68807 A3 2.07986 0.00029 0.00324 0.00042 0.00417 2.08403 A4 1.26079 -0.00082 0.02156 -0.04340 -0.02198 1.23881 A5 2.10112 -0.00064 -0.00595 0.00078 -0.00540 2.09572 A6 1.82777 0.00007 -0.02020 0.01145 -0.00878 1.81899 A7 2.09921 -0.00086 -0.00403 -0.00129 -0.00532 2.09390 A8 2.11145 0.00069 0.00361 0.00078 0.00440 2.11584 A9 2.07238 0.00018 0.00051 0.00049 0.00100 2.07339 A10 2.08858 0.00002 0.00116 0.00131 0.00248 2.09107 A11 2.02463 -0.00067 -0.00316 0.00343 0.00030 2.02492 A12 2.16985 0.00066 0.00209 -0.00485 -0.00273 2.16713 A13 2.08864 0.00003 0.00028 0.00079 0.00107 2.08971 A14 2.10863 0.00016 -0.00112 0.00281 0.00170 2.11033 A15 2.08567 -0.00018 0.00099 -0.00361 -0.00260 2.08307 A16 2.10963 0.00011 -0.00092 -0.00107 -0.00200 2.10763 A17 2.07737 0.00021 0.00337 -0.00201 0.00135 2.07873 A18 2.09610 -0.00031 -0.00242 0.00315 0.00072 2.09682 A19 2.07925 0.00031 -0.00002 0.00188 0.00186 2.08111 A20 2.10158 -0.00022 0.00033 -0.00412 -0.00380 2.09777 A21 2.10002 -0.00010 -0.00018 0.00152 0.00133 2.10134 A22 2.07582 0.00044 0.00053 -0.00227 -0.00174 2.07408 A23 1.84002 0.00051 0.00385 -0.00193 0.00193 1.84196 A24 1.94046 -0.00072 -0.00185 0.00030 -0.00155 1.93891 A25 1.93471 0.00033 0.00300 -0.00226 0.00074 1.93545 A26 1.91427 -0.00009 -0.00169 0.00058 -0.00111 1.91315 A27 1.91268 -0.00008 -0.00124 0.00187 0.00064 1.91332 A28 1.92008 0.00006 -0.00193 0.00137 -0.00055 1.91953 A29 1.65095 -0.00090 0.00791 -0.02275 -0.01497 1.63598 A30 1.71735 0.00048 -0.02727 0.03077 0.00337 1.72072 A31 2.90445 0.00043 0.01753 -0.00688 0.01086 2.91531 A32 1.92966 0.00089 -0.00098 0.00514 0.00425 1.93391 A33 1.85327 0.00011 -0.00903 0.01821 0.00926 1.86253 A34 1.86373 -0.00097 0.00284 -0.01185 -0.00896 1.85477 A35 1.98033 -0.00099 -0.00723 -0.00926 -0.01644 1.96389 A36 1.95761 0.00066 0.01113 -0.00821 0.00293 1.96054 A37 1.87240 0.00024 0.00267 0.00707 0.00972 1.88212 A38 1.92541 0.00208 0.00990 -0.00575 0.00416 1.92957 A39 1.94407 -0.00014 -0.00323 -0.00313 -0.00635 1.93772 A40 1.85324 0.00094 0.00413 0.00129 0.00543 1.85866 A41 1.92035 -0.00085 -0.00220 0.00307 0.00088 1.92123 A42 1.91070 -0.00138 -0.00569 0.00290 -0.00276 1.90794 A43 1.90875 -0.00064 -0.00299 0.00170 -0.00128 1.90747 D1 -0.00212 0.00034 0.00554 -0.00137 0.00416 0.00203 D2 3.12092 0.00067 0.01399 -0.00328 0.01068 3.13160 D3 1.26648 -0.00068 0.01885 -0.02920 -0.01037 1.25611 D4 -1.89366 -0.00035 0.02729 -0.03111 -0.00385 -1.89751 D5 -3.09110 -0.00055 -0.01618 0.00885 -0.00724 -3.09834 D6 0.03194 -0.00022 -0.00774 0.00694 -0.00072 0.03122 D7 -0.00565 -0.00058 -0.01088 -0.00288 -0.01378 -0.01942 D8 -3.07399 -0.00053 -0.01300 0.00827 -0.00475 -3.07874 D9 -1.50786 0.00014 0.00066 -0.02379 -0.02306 -1.53092 D10 1.70698 0.00019 -0.00146 -0.01263 -0.01404 1.69295 D11 3.08269 0.00035 0.01124 -0.01324 -0.00201 3.08068 D12 0.01435 0.00040 0.00912 -0.00208 0.00701 0.02136 D13 -0.33049 0.00004 -0.05418 0.07733 0.02327 -0.30721 D14 2.74131 0.00012 -0.05670 0.07993 0.02262 2.76393 D15 1.76629 0.00053 -0.04650 0.06664 0.02039 1.78667 D16 -1.44510 0.00061 -0.04902 0.06924 0.01973 -1.42537 D17 -2.46249 -0.00027 -0.04587 0.05932 0.01419 -2.44830 D18 0.60931 -0.00019 -0.04839 0.06192 0.01353 0.62284 D19 0.00410 0.00003 0.00215 0.00325 0.00542 0.00951 D20 3.12951 0.00044 0.01364 -0.00404 0.00964 3.13915 D21 -3.11935 -0.00030 -0.00612 0.00512 -0.00099 -3.12034 D22 0.00606 0.00012 0.00538 -0.00217 0.00323 0.00929 D23 0.00174 -0.00015 -0.00440 -0.00086 -0.00527 -0.00353 D24 3.11925 0.00026 0.00637 -0.00150 0.00488 3.12412 D25 -3.12224 -0.00059 -0.01691 0.00699 -0.00989 -3.13213 D26 -0.00474 -0.00018 -0.00614 0.00636 0.00026 -0.00448 D27 3.12922 -0.00003 0.01215 -0.00531 0.00684 3.13606 D28 -0.02940 0.00040 0.02424 -0.01291 0.01132 -0.01807 D29 -0.00966 -0.00010 -0.00106 -0.00344 -0.00450 -0.01416 D30 3.11820 0.00025 0.00325 0.00259 0.00583 3.12403 D31 -3.12749 -0.00051 -0.01167 -0.00290 -0.01455 3.14115 D32 0.00038 -0.00016 -0.00736 0.00313 -0.00422 -0.00384 D33 0.01158 0.00046 0.00862 0.00531 0.01395 0.02553 D34 3.07999 0.00041 0.01076 -0.00608 0.00469 3.08468 D35 -3.11613 0.00011 0.00424 -0.00074 0.00351 -3.11263 D36 -0.04772 0.00005 0.00638 -0.01213 -0.00576 -0.05348 D37 -3.12286 0.00016 -0.01057 -0.00777 -0.01835 -3.14121 D38 -1.04963 -0.00003 -0.01129 -0.00807 -0.01936 -1.06898 D39 1.09199 -0.00022 -0.01294 -0.00770 -0.02063 1.07136 D40 -2.86707 0.00059 -0.04552 0.02177 -0.02382 -2.89089 D41 -0.71188 -0.00002 -0.06055 0.02519 -0.03545 -0.74734 D42 1.28203 -0.00013 -0.06040 0.03626 -0.02422 1.25781 D43 -0.02587 0.00036 -0.08350 0.04155 -0.04187 -0.06774 D44 2.12931 -0.00024 -0.09854 0.04497 -0.05350 2.07581 D45 -2.15996 -0.00035 -0.09839 0.05604 -0.04227 -2.20223 D46 -1.07975 0.00001 -0.00772 -0.00199 -0.00973 -1.08947 D47 1.05819 0.00028 -0.00582 -0.00425 -0.01008 1.04811 D48 3.13468 0.00000 -0.00869 -0.00314 -0.01183 3.12285 D49 3.12358 -0.00010 0.00920 -0.02272 -0.01349 3.11009 D50 -1.02167 0.00017 0.01111 -0.02498 -0.01385 -1.03552 D51 1.05483 -0.00011 0.00823 -0.02386 -0.01560 1.03923 D52 0.99834 -0.00018 0.00263 -0.01887 -0.01626 0.98208 D53 3.13627 0.00009 0.00453 -0.02113 -0.01661 3.11966 D54 -1.07042 -0.00019 0.00166 -0.02001 -0.01836 -1.08878 Item Value Threshold Converged? Maximum Force 0.003838 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.093053 0.001800 NO RMS Displacement 0.032730 0.001200 NO Predicted change in Energy=-1.319820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224984 1.154468 -0.117579 2 6 0 0.274797 1.074212 1.264242 3 6 0 1.315034 0.371847 1.887713 4 6 0 2.308663 -0.237837 1.109384 5 6 0 2.252705 -0.144912 -0.275829 6 6 0 1.209874 0.533970 -0.902976 7 1 0 1.199593 0.648168 -1.980147 8 1 0 3.034877 -0.605936 -0.866881 9 1 0 3.127469 -0.770117 1.571880 10 8 0 1.287255 0.346953 3.239924 11 6 0 2.318536 -0.360264 3.939407 12 1 0 2.088473 -0.241786 4.994357 13 1 0 2.313126 -1.421494 3.679763 14 1 0 3.299054 0.070770 3.727225 15 1 0 -0.472770 1.555538 1.881676 16 6 0 -0.578408 -1.736515 -0.613195 17 8 0 -0.266214 -2.075106 0.408040 18 6 0 -1.148466 -1.579252 -1.926496 19 6 0 -1.976390 -2.823639 -2.317991 20 1 0 -1.341218 -3.705991 -2.364609 21 1 0 -2.790743 -2.986673 -1.616638 22 1 0 -2.387578 -2.623042 -3.306504 23 1 0 -1.751611 -0.664979 -1.900792 24 1 0 -0.309812 -1.408008 -2.605785 25 1 0 -0.560057 1.733330 -0.588760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385046 0.000000 3 C 2.412861 1.401472 0.000000 4 C 2.790282 2.425297 1.401716 0.000000 5 C 2.413521 2.787508 2.413955 1.389453 0.000000 6 C 1.404235 2.421376 2.797371 2.419218 1.393445 7 H 2.162259 3.400415 3.879435 3.400036 2.154697 8 H 3.399408 3.870739 3.391416 2.137407 1.083365 9 H 3.870752 3.410855 2.165353 1.080587 2.137785 10 O 3.612939 2.336086 1.352726 2.434020 3.678932 11 C 4.810042 3.659384 2.398427 2.832687 4.221246 12 H 5.617295 4.351440 3.259753 3.891210 5.273634 13 H 5.041401 4.027167 2.724648 2.829826 4.156924 14 H 5.040518 4.027320 2.722276 2.815884 4.143163 15 H 2.155165 1.082477 2.144156 3.398382 3.869699 16 C 3.041193 3.486103 3.779531 3.680828 3.265305 17 O 3.308731 3.308169 3.267622 3.239975 3.246272 18 C 3.554120 4.387181 4.942044 4.792463 4.043513 19 C 5.051059 5.752694 6.223548 6.065885 5.406594 20 H 5.579086 6.215337 6.462714 6.117054 5.473625 21 H 5.337681 5.847033 6.357479 6.402440 5.942200 22 H 5.591449 6.453654 7.046885 6.873424 6.071108 23 H 3.224463 4.141082 4.983180 5.072419 4.352645 24 H 3.611573 4.634684 5.098974 4.693421 3.686543 25 H 1.083228 2.136594 3.391537 3.872822 3.396667 6 7 8 9 10 6 C 0.000000 7 H 1.083257 0.000000 8 H 2.152051 2.486042 0.000000 9 H 3.391567 4.283122 2.446035 0.000000 10 O 4.147840 5.229489 4.563774 2.723344 0.000000 11 C 5.047519 6.108198 4.865584 2.535258 1.432820 12 H 6.012675 7.087018 5.948311 3.615522 2.016581 13 H 5.103185 6.128461 4.675258 2.351726 2.091238 14 H 5.100782 6.108618 4.651186 2.319923 2.088318 15 H 3.410158 4.305089 4.952789 4.297252 2.530456 16 C 2.904656 3.273615 3.794521 4.409309 4.761099 17 O 3.271831 3.907461 3.831591 3.817670 4.037227 18 C 3.327922 3.236921 4.423854 5.583633 6.027843 19 C 4.840257 4.717463 5.668926 6.737762 7.182928 20 H 5.159623 5.055911 5.568100 6.639613 7.399055 21 H 5.376726 5.409898 6.337815 7.078489 7.164449 22 H 5.355869 5.032677 6.278813 7.592609 8.073474 23 H 3.347164 3.231139 4.897236 5.989652 6.056870 24 H 2.996712 2.626326 3.854095 5.447449 6.308948 25 H 2.160984 2.491967 4.298030 4.953127 4.471401 11 12 13 14 15 11 C 0.000000 12 H 1.086226 0.000000 13 H 1.092544 1.780544 0.000000 14 H 1.091892 1.780119 1.789178 0.000000 15 H 3.961811 4.413516 4.456126 4.453902 0.000000 16 C 5.568889 6.386792 5.185528 6.094279 4.131967 17 O 4.700230 5.471738 4.217153 5.322867 3.923754 18 C 6.922055 7.756596 6.590724 7.380214 4.978518 19 C 7.979325 8.755542 7.505932 8.529510 6.251021 20 H 8.020492 8.827110 7.423449 8.538529 6.816804 21 H 7.992020 8.662933 7.520049 8.659703 6.184083 22 H 8.931455 9.726752 8.505778 9.437571 6.931394 23 H 7.125087 7.903696 6.945286 7.597704 4.568719 24 H 7.130604 8.054440 6.810881 7.437588 5.380192 25 H 5.759664 6.487449 6.035593 6.023667 2.478363 16 17 18 19 20 16 C 0.000000 17 O 1.120281 0.000000 18 C 1.440297 2.544464 0.000000 19 C 2.458154 3.303975 1.545066 0.000000 20 H 2.743750 3.391607 2.179935 1.088192 0.000000 21 H 2.732073 3.362071 2.184931 1.087036 1.782695 22 H 3.363471 4.312570 2.128220 1.089253 1.776180 23 H 2.045116 3.086352 1.095600 2.210066 3.103434 24 H 2.037272 3.087080 1.092748 2.205521 2.530354 25 H 3.469980 3.947675 3.620630 5.075649 5.774952 21 22 23 24 25 21 H 0.000000 22 H 1.774941 0.000000 23 H 2.559453 2.492888 0.000000 24 H 3.102518 2.506876 1.768585 0.000000 25 H 5.320801 5.450132 2.982133 3.741526 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.030527 1.537035 0.962263 2 6 0 1.033462 0.717072 1.299816 3 6 0 1.805285 0.121490 0.292992 4 6 0 1.503858 0.367618 -1.053623 5 6 0 0.438612 1.197566 -1.380759 6 6 0 -0.345886 1.776185 -0.385042 7 1 0 -1.141723 2.463755 -0.644533 8 1 0 0.224866 1.393942 -2.424516 9 1 0 2.096997 -0.069393 -1.844114 10 8 0 2.825821 -0.661174 0.712293 11 6 0 3.649898 -1.305565 -0.266803 12 1 0 4.386889 -1.868808 0.298430 13 1 0 3.063452 -1.987746 -0.886773 14 1 0 4.154478 -0.569743 -0.896242 15 1 0 1.293003 0.531706 2.334240 16 6 0 -1.877104 -0.666379 -0.029690 17 8 0 -1.047576 -1.410470 -0.144768 18 6 0 -3.132460 0.025626 0.110549 19 6 0 -4.316991 -0.961923 0.016417 20 1 0 -4.339368 -1.439723 -0.961012 21 1 0 -4.260221 -1.714691 0.798571 22 1 0 -5.222846 -0.371937 0.149895 23 1 0 -3.097957 0.549152 1.072354 24 1 0 -3.156522 0.779445 -0.680195 25 1 0 -0.595895 2.024848 1.746979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7048242 0.4988539 0.4579508 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.0228457264 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.98D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 0.008946 -0.001319 -0.001601 Ang= 1.05 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= 11642700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1963. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1516 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1964. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1645 484. Error on total polarization charges = 0.01707 SCF Done: E(RB3LYP) = -539.266534391 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0043 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 0.001703439 0.000502301 0.001272528 2 6 0.000008438 -0.000031608 -0.000747110 3 6 0.000829840 0.000033843 0.001010366 4 6 0.000155514 -0.000380657 -0.000233177 5 6 -0.000360966 -0.000050985 0.000000410 6 6 -0.001160325 0.000208792 -0.000257101 7 1 0.000030150 -0.000029017 -0.000008874 8 1 -0.000037745 0.000216012 -0.000145216 9 1 -0.000217181 0.000004141 0.000103935 10 8 -0.000179988 -0.000885307 -0.000909895 11 6 -0.000237556 0.000679983 -0.000238433 12 1 -0.000005065 0.000039026 0.000176835 13 1 -0.000227377 0.000326433 -0.000119214 14 1 -0.000016084 0.000001435 0.000164130 15 1 -0.000046671 0.000057863 0.000087451 16 6 0.000734825 0.002228569 -0.000882395 17 8 -0.000536954 -0.000859822 0.000956665 18 6 0.000087723 0.000342500 -0.000031081 19 6 0.000357606 -0.000997291 0.000334062 20 1 -0.000911206 -0.000681251 -0.000396032 21 1 -0.000678034 -0.000551341 -0.000270026 22 1 -0.000030247 -0.000374567 0.000130689 23 1 0.000926759 -0.000142865 0.000656593 24 1 0.000352167 0.000641248 -0.000369103 25 1 -0.000541061 -0.000297434 -0.000286004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228569 RMS 0.000587979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002761075 RMS 0.000498364 Search for a local minimum. Step number 44 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 33 38 40 39 41 42 43 44 DE= -1.33D-04 DEPred=-1.32D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.4090D-02 4.1571D-01 Trust test= 1.01D+00 RLast= 1.39D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00041 0.00222 0.00256 0.00430 0.00676 Eigenvalues --- 0.01368 0.01523 0.01758 0.01853 0.01874 Eigenvalues --- 0.02081 0.02304 0.02486 0.02828 0.03077 Eigenvalues --- 0.04075 0.04535 0.05101 0.05408 0.05851 Eigenvalues --- 0.06264 0.07130 0.09678 0.09771 0.10320 Eigenvalues --- 0.10649 0.11099 0.14956 0.15496 0.15886 Eigenvalues --- 0.16030 0.16048 0.16137 0.16325 0.16474 Eigenvalues --- 0.16927 0.17317 0.18274 0.19381 0.21569 Eigenvalues --- 0.22240 0.22900 0.24948 0.27326 0.31153 Eigenvalues --- 0.33303 0.33522 0.34299 0.34407 0.34575 Eigenvalues --- 0.34772 0.34861 0.34883 0.35096 0.35208 Eigenvalues --- 0.35303 0.35806 0.35869 0.36021 0.36808 Eigenvalues --- 0.38905 0.39628 0.40880 0.43361 0.46359 Eigenvalues --- 0.49496 0.53697 0.78820 1.34420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 RFO step: Lambda=-4.63462875D-04. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34000 0.10698 0.21930 0.33373 Iteration 1 RMS(Cart)= 0.04859983 RMS(Int)= 0.00074128 Iteration 2 RMS(Cart)= 0.00121512 RMS(Int)= 0.00004646 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00004646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61736 -0.00088 -0.00081 0.00000 -0.00079 2.61657 R2 2.65362 -0.00092 -0.00194 0.00000 -0.00192 2.65170 R3 5.74702 0.00010 0.02015 0.00000 0.02015 5.76717 R4 2.04700 0.00035 0.00020 0.00000 0.00020 2.04720 R5 2.64840 -0.00007 -0.00077 0.00000 -0.00077 2.64763 R6 2.04558 0.00011 0.00032 0.00000 0.00032 2.04590 R7 2.64886 0.00012 0.00020 0.00000 0.00018 2.64904 R8 2.55628 -0.00090 -0.00269 0.00000 -0.00269 2.55359 R9 2.62569 0.00027 0.00218 0.00000 0.00216 2.62784 R10 2.04201 -0.00011 0.00050 0.00000 0.00050 2.04252 R11 2.63323 -0.00009 -0.00025 0.00000 -0.00025 2.63298 R12 2.04726 -0.00004 -0.00013 0.00000 -0.00013 2.04713 R13 2.04706 -0.00000 0.00020 0.00000 0.00020 2.04726 R14 2.70764 -0.00079 -0.00346 0.00000 -0.00346 2.70417 R15 2.05267 0.00017 0.00051 0.00000 0.00051 2.05318 R16 2.06461 -0.00025 -0.00001 0.00000 -0.00001 2.06460 R17 2.06338 -0.00006 0.00036 0.00000 0.00036 2.06374 R18 2.11702 0.00097 -0.00037 0.00000 -0.00037 2.11665 R19 2.72177 -0.00016 -0.00294 0.00000 -0.00294 2.71882 R20 2.91975 0.00276 0.00684 0.00000 0.00684 2.92660 R21 2.07038 -0.00059 -0.00046 0.00000 -0.00046 2.06992 R22 2.06500 0.00061 0.00019 0.00000 0.00019 2.06518 R23 2.05639 0.00001 0.00029 0.00000 0.00029 2.05667 R24 2.05420 0.00041 0.00038 0.00000 0.00038 2.05458 R25 2.05839 -0.00015 -0.00049 0.00000 -0.00049 2.05790 A1 2.10270 0.00029 0.00141 0.00000 0.00134 2.10404 A2 1.68807 -0.00026 -0.02958 0.00000 -0.02946 1.65861 A3 2.08403 0.00006 -0.00037 0.00000 -0.00013 2.08390 A4 1.23881 -0.00026 0.03145 0.00000 0.03137 1.27018 A5 2.09572 -0.00033 -0.00081 0.00000 -0.00084 2.09488 A6 1.81899 0.00013 -0.01071 0.00000 -0.01065 1.80835 A7 2.09390 0.00016 0.00075 0.00000 0.00081 2.09470 A8 2.11584 -0.00003 -0.00029 0.00000 -0.00031 2.11553 A9 2.07339 -0.00013 -0.00046 0.00000 -0.00048 2.07291 A10 2.09107 -0.00012 -0.00101 0.00000 -0.00100 2.09007 A11 2.02492 -0.00110 -0.00263 0.00000 -0.00263 2.02229 A12 2.16713 0.00122 0.00368 0.00000 0.00368 2.17081 A13 2.08971 -0.00037 -0.00050 0.00000 -0.00051 2.08920 A14 2.11033 0.00001 -0.00168 0.00000 -0.00167 2.10865 A15 2.08307 0.00036 0.00220 0.00000 0.00221 2.08527 A16 2.10763 0.00010 0.00082 0.00000 0.00082 2.10846 A17 2.07873 0.00016 0.00144 0.00000 0.00144 2.08016 A18 2.09682 -0.00026 -0.00228 0.00000 -0.00228 2.09454 A19 2.08111 -0.00007 -0.00146 0.00000 -0.00140 2.07971 A20 2.09777 0.00005 0.00305 0.00000 0.00303 2.10080 A21 2.10134 0.00002 -0.00104 0.00000 -0.00106 2.10029 A22 2.07408 0.00092 0.00182 0.00000 0.00182 2.07590 A23 1.84196 0.00009 0.00144 0.00000 0.00145 1.84340 A24 1.93891 -0.00051 -0.00045 0.00000 -0.00045 1.93846 A25 1.93545 0.00029 0.00159 0.00000 0.00159 1.93704 A26 1.91315 0.00009 -0.00038 0.00000 -0.00038 1.91277 A27 1.91332 -0.00008 -0.00133 0.00000 -0.00133 1.91199 A28 1.91953 0.00013 -0.00083 0.00000 -0.00083 1.91870 A29 1.63598 0.00021 0.01797 0.00000 0.01794 1.65391 A30 1.72072 0.00104 -0.02284 0.00000 -0.02287 1.69785 A31 2.91531 -0.00132 0.00395 0.00000 0.00400 2.91931 A32 1.93391 0.00049 -0.00331 0.00000 -0.00329 1.93062 A33 1.86253 -0.00089 -0.01345 0.00000 -0.01345 1.84909 A34 1.85477 -0.00008 0.00824 0.00000 0.00825 1.86302 A35 1.96389 0.00044 0.00512 0.00000 0.00515 1.96904 A36 1.96054 0.00018 0.00675 0.00000 0.00676 1.96730 A37 1.88212 -0.00024 -0.00434 0.00000 -0.00434 1.87777 A38 1.92957 0.00158 0.00469 0.00000 0.00469 1.93427 A39 1.93772 0.00078 0.00277 0.00000 0.00277 1.94049 A40 1.85866 -0.00003 -0.00060 0.00000 -0.00060 1.85806 A41 1.92123 -0.00098 -0.00233 0.00000 -0.00233 1.91890 A42 1.90794 -0.00078 -0.00285 0.00000 -0.00285 1.90509 A43 1.90747 -0.00058 -0.00180 0.00000 -0.00180 1.90566 D1 0.00203 0.00012 0.00387 0.00000 0.00386 0.00589 D2 3.13160 0.00027 0.00533 0.00000 0.00531 3.13691 D3 1.25611 -0.00035 0.02294 0.00000 0.02299 1.27911 D4 -1.89751 -0.00020 0.02440 0.00000 0.02444 -1.87307 D5 -3.09834 -0.00034 -0.00842 0.00000 -0.00841 -3.10676 D6 0.03122 -0.00019 -0.00697 0.00000 -0.00696 0.02426 D7 -0.01942 -0.00019 0.00003 0.00000 0.00003 -0.01939 D8 -3.07874 -0.00024 -0.00829 0.00000 -0.00828 -3.08702 D9 -1.53092 0.00040 0.01716 0.00000 0.01718 -1.51374 D10 1.69295 0.00035 0.00885 0.00000 0.00887 1.70181 D11 3.08068 0.00029 0.01239 0.00000 0.01240 3.09308 D12 0.02136 0.00024 0.00408 0.00000 0.00408 0.02544 D13 -0.30721 0.00029 -0.05508 0.00000 -0.05520 -0.36241 D14 2.76393 -0.00014 -0.05700 0.00000 -0.05727 2.70666 D15 1.78667 0.00071 -0.04677 0.00000 -0.04663 1.74005 D16 -1.42537 0.00027 -0.04869 0.00000 -0.04870 -1.47407 D17 -2.44830 0.00029 -0.04175 0.00000 -0.04155 -2.48985 D18 0.62284 -0.00014 -0.04367 0.00000 -0.04362 0.57922 D19 0.00951 -0.00002 -0.00429 0.00000 -0.00429 0.00523 D20 3.13915 0.00021 0.00212 0.00000 0.00213 3.14128 D21 -3.12034 -0.00016 -0.00571 0.00000 -0.00570 -3.12604 D22 0.00929 0.00007 0.00070 0.00000 0.00072 0.01001 D23 -0.00353 -0.00001 0.00085 0.00000 0.00085 -0.00268 D24 3.12412 0.00010 0.00269 0.00000 0.00268 3.12681 D25 -3.13213 -0.00024 -0.00611 0.00000 -0.00610 -3.13824 D26 -0.00448 -0.00013 -0.00428 0.00000 -0.00427 -0.00875 D27 3.13606 0.00018 0.00503 0.00000 0.00503 3.14110 D28 -0.01807 0.00041 0.01175 0.00000 0.01175 -0.00632 D29 -0.01416 -0.00005 0.00306 0.00000 0.00306 -0.01110 D30 3.12403 0.00002 -0.00086 0.00000 -0.00086 3.12317 D31 3.14115 -0.00016 0.00128 0.00000 0.00128 -3.14075 D32 -0.00384 -0.00009 -0.00264 0.00000 -0.00264 -0.00648 D33 0.02553 0.00015 -0.00352 0.00000 -0.00352 0.02201 D34 3.08468 0.00020 0.00498 0.00000 0.00499 3.08967 D35 -3.11263 0.00008 0.00043 0.00000 0.00042 -3.11220 D36 -0.05348 0.00013 0.00892 0.00000 0.00893 -0.04454 D37 -3.14121 0.00015 0.00581 0.00000 0.00581 -3.13541 D38 -1.06898 0.00003 0.00597 0.00000 0.00597 -1.06301 D39 1.07136 0.00004 0.00570 0.00000 0.00571 1.07707 D40 -2.89089 0.00022 -0.02399 0.00000 -0.02399 -2.91488 D41 -0.74734 0.00048 -0.02818 0.00000 -0.02821 -0.77555 D42 1.25781 -0.00024 -0.03557 0.00000 -0.03558 1.22223 D43 -0.06774 0.00009 -0.03929 0.00000 -0.03926 -0.10700 D44 2.07581 0.00035 -0.04348 0.00000 -0.04348 2.03233 D45 -2.20223 -0.00037 -0.05087 0.00000 -0.05085 -2.25307 D46 -1.08947 -0.00040 0.00071 0.00000 0.00071 -1.08876 D47 1.04811 -0.00001 0.00295 0.00000 0.00295 1.05106 D48 3.12285 -0.00030 0.00193 0.00000 0.00194 3.12479 D49 3.11009 0.00010 0.01664 0.00000 0.01664 3.12673 D50 -1.03552 0.00048 0.01888 0.00000 0.01887 -1.01664 D51 1.03923 0.00020 0.01786 0.00000 0.01786 1.05709 D52 0.98208 -0.00005 0.01341 0.00000 0.01341 0.99549 D53 3.11966 0.00034 0.01565 0.00000 0.01565 3.13531 D54 -1.08878 0.00005 0.01464 0.00000 0.01464 -1.07415 Item Value Threshold Converged? Maximum Force 0.002761 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.177698 0.001800 NO RMS Displacement 0.049000 0.001200 NO Predicted change in Energy=-6.113580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255190 1.150222 -0.150306 2 6 0 0.276715 1.053623 1.230780 3 6 0 1.314773 0.362121 1.868936 4 6 0 2.332677 -0.224821 1.104441 5 6 0 2.301817 -0.118467 -0.281737 6 6 0 1.263443 0.553889 -0.922861 7 1 0 1.271625 0.673818 -1.999534 8 1 0 3.101777 -0.560383 -0.863376 9 1 0 3.148868 -0.750558 1.579494 10 8 0 1.253153 0.320197 3.218181 11 6 0 2.280095 -0.369878 3.937143 12 1 0 2.016845 -0.274502 4.986943 13 1 0 2.310155 -1.426647 3.661502 14 1 0 3.255720 0.088493 3.761947 15 1 0 -0.493306 1.513212 1.837381 16 6 0 -0.557331 -1.755467 -0.609207 17 8 0 -0.208829 -2.109155 0.394806 18 6 0 -1.175333 -1.571010 -1.895294 19 6 0 -1.997046 -2.822970 -2.290034 20 1 0 -1.352691 -3.695085 -2.383392 21 1 0 -2.784994 -3.019687 -1.567172 22 1 0 -2.445712 -2.604952 -3.258060 23 1 0 -1.790992 -0.669386 -1.806758 24 1 0 -0.371208 -1.353653 -2.602721 25 1 0 -0.534242 1.714750 -0.631673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384627 0.000000 3 C 2.412707 1.401064 0.000000 4 C 2.789460 2.424327 1.401814 0.000000 5 C 2.411540 2.786133 2.414666 1.390595 0.000000 6 C 1.403220 2.421060 2.798846 2.420662 1.393314 7 H 2.163272 3.401327 3.881247 3.401184 2.154029 8 H 3.396719 3.869300 3.392628 2.139257 1.083297 9 H 3.870213 3.409683 2.164657 1.080853 2.140377 10 O 3.609928 2.332619 1.351303 2.435224 3.679885 11 C 4.808138 3.655721 2.396905 2.836901 4.226420 12 H 5.614677 4.347497 3.258860 3.895644 5.278688 13 H 5.039148 4.024305 2.720987 2.825500 4.154580 14 H 5.043429 4.026507 2.725003 2.830638 4.159825 15 H 2.154741 1.082644 2.143631 3.397667 3.868558 16 C 3.051854 3.460083 3.759008 3.692102 3.310851 17 O 3.337064 3.307230 3.256014 3.242461 3.274735 18 C 3.535037 4.332376 4.909893 4.807991 4.099271 19 C 5.043536 5.709123 6.197578 6.084352 5.461485 20 H 5.572158 6.186067 6.454345 6.147329 5.528524 21 H 5.351483 5.813300 6.328630 6.413997 5.995421 22 H 5.572642 6.398942 7.016470 6.894160 6.130264 23 H 3.200260 4.058424 4.921433 5.067284 4.402305 24 H 3.560351 4.572801 5.077610 4.725284 3.749362 25 H 1.083333 2.136228 3.391387 3.872371 3.395051 6 7 8 9 10 6 C 0.000000 7 H 1.083363 0.000000 8 H 2.150492 2.482653 0.000000 9 H 3.393846 4.285129 2.450714 0.000000 10 O 4.147644 5.229718 4.566393 2.724987 0.000000 11 C 5.050403 6.111502 4.874058 2.541298 1.430986 12 H 6.014951 7.089819 5.956933 3.621991 2.016287 13 H 5.102402 6.126813 4.674569 2.344204 2.089318 14 H 5.112063 6.121594 4.673152 2.340625 2.087976 15 H 3.409604 4.305982 4.951617 4.296114 2.525868 16 C 2.957486 3.343579 3.857707 4.419973 4.715415 17 O 3.315966 3.958478 3.865466 3.810958 4.001324 18 C 3.377640 3.322308 4.514410 5.607674 5.968403 19 C 4.889082 4.795428 5.757834 6.763768 7.126270 20 H 5.199142 5.110938 5.655005 6.681222 7.368211 21 H 5.438329 5.503188 6.418534 7.089511 7.096553 22 H 5.402708 5.113982 6.378825 7.624961 8.011230 23 H 3.406941 3.349773 4.984079 5.989617 5.957861 24 H 3.022040 2.678315 3.964369 5.499598 6.270824 25 H 2.159643 2.493138 4.295411 4.953010 4.467767 11 12 13 14 15 11 C 0.000000 12 H 1.086498 0.000000 13 H 1.092539 1.780524 0.000000 14 H 1.092082 1.779661 1.788807 0.000000 15 H 3.955602 4.406418 4.453041 4.448480 0.000000 16 C 5.535354 6.335341 5.154566 6.086586 4.083400 17 O 4.665617 5.422850 4.181196 5.307579 3.909410 18 C 6.884768 7.696501 6.561055 7.375131 4.889831 19 C 7.942879 8.692549 7.478133 8.526115 6.172460 20 H 8.012696 8.796363 7.423139 8.562599 6.758685 21 H 7.935623 8.576137 7.472440 8.634264 6.114735 22 H 8.893805 9.660512 8.478621 9.436179 6.836277 23 H 7.046692 7.798073 6.877116 7.553420 4.441562 24 H 7.125100 8.029344 6.814362 7.466150 5.286618 25 H 5.756757 6.483365 6.032439 6.025979 2.477604 16 17 18 19 20 16 C 0.000000 17 O 1.120085 0.000000 18 C 1.438739 2.543283 0.000000 19 C 2.457136 3.303879 1.548688 0.000000 20 H 2.746352 3.397349 2.186638 1.088344 0.000000 21 H 2.734672 3.363786 2.190282 1.087239 1.781536 22 H 3.362147 4.311948 2.130734 1.088995 1.774297 23 H 2.033623 3.069701 1.095354 2.216741 3.111185 24 H 2.042106 3.095532 1.092848 2.213598 2.548277 25 H 3.470367 3.972632 3.578262 5.047857 5.744971 21 22 23 24 25 21 H 0.000000 22 H 1.773759 0.000000 23 H 2.563076 2.506263 0.000000 24 H 3.110369 2.509738 1.765663 0.000000 25 H 5.325030 5.404762 2.940128 3.650577 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.037638 1.526080 0.988370 2 6 0 1.000959 0.670588 1.314932 3 6 0 1.788799 0.106363 0.303032 4 6 0 1.525057 0.416417 -1.038381 5 6 0 0.481151 1.279297 -1.353740 6 6 0 -0.316061 1.830592 -0.352816 7 1 0 -1.096445 2.539191 -0.602943 8 1 0 0.295621 1.526700 -2.391961 9 1 0 2.130466 0.001675 -1.831925 10 8 0 2.778859 -0.715486 0.715783 11 6 0 3.623504 -1.328269 -0.263397 12 1 0 4.326646 -1.938011 0.297213 13 1 0 3.045237 -1.963201 -0.938757 14 1 0 4.168678 -0.574975 -0.836088 15 1 0 1.227857 0.431707 2.346228 16 6 0 -1.869454 -0.670779 -0.075619 17 8 0 -1.041497 -1.403565 -0.254791 18 6 0 -3.117576 0.010369 0.143926 19 6 0 -4.306921 -0.971286 0.001639 20 1 0 -4.354481 -1.377928 -1.006763 21 1 0 -4.237370 -1.780151 0.724818 22 1 0 -5.209047 -0.393351 0.196755 23 1 0 -3.047932 0.451141 1.144262 24 1 0 -3.159269 0.831143 -0.576426 25 1 0 -0.619774 1.982238 1.779981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650311 0.5039881 0.4596832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.8371769751 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.016891 0.002533 0.001686 Ang= -1.97 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= 11761200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1978. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1973 1259. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1978. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1400 764. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -539.266599820 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0043 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 0.000245817 -0.000395753 0.000337407 2 6 0.000099362 0.000330334 -0.000191016 3 6 0.000463582 -0.000067869 -0.000616460 4 6 0.000045656 -0.000112425 -0.000011197 5 6 -0.000273832 0.000375453 0.000133752 6 6 -0.000258833 -0.000459900 0.000097997 7 1 -0.000000359 0.000076725 0.000064358 8 1 0.000002888 -0.000023674 0.000014989 9 1 -0.000210031 0.000072598 -0.000140744 10 8 -0.000268620 -0.000425700 0.000478678 11 6 0.000370720 0.000165124 0.000120416 12 1 -0.000056485 0.000007753 0.000016537 13 1 -0.000178622 0.000085972 -0.000011606 14 1 -0.000076965 0.000032027 -0.000015907 15 1 0.000048677 0.000097220 0.000049830 16 6 0.000800723 0.000348020 -0.000512498 17 8 0.000074840 0.000146982 0.000187534 18 6 -0.000538985 -0.000125674 0.000356207 19 6 0.000543510 -0.000273042 0.000001814 20 1 -0.000317764 0.000000208 -0.000188644 21 1 -0.000267637 -0.000177405 0.000071002 22 1 -0.000046804 -0.000077272 -0.000033242 23 1 -0.000056634 0.000100386 0.000070999 24 1 0.000174171 0.000136173 -0.000071655 25 1 -0.000318376 0.000163739 -0.000208551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800723 RMS 0.000253438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658808 RMS 0.000200347 Search for a local minimum. Step number 45 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 32 34 33 38 37 40 39 41 42 43 44 45 DE= -6.54D-05 DEPred=-6.11D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.4142D-01 5.2789D-01 Trust test= 1.07D+00 RLast= 1.76D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00000 0.00195 0.00256 0.00397 0.00706 Eigenvalues --- 0.01277 0.01625 0.01757 0.01849 0.01900 Eigenvalues --- 0.02120 0.02301 0.02507 0.02976 0.03263 Eigenvalues --- 0.04259 0.04703 0.05337 0.05722 0.06101 Eigenvalues --- 0.06292 0.06850 0.09687 0.10213 0.10314 Eigenvalues --- 0.10810 0.11949 0.15124 0.15474 0.15900 Eigenvalues --- 0.16019 0.16041 0.16192 0.16346 0.16459 Eigenvalues --- 0.16963 0.17142 0.18210 0.19709 0.21735 Eigenvalues --- 0.22208 0.22978 0.24969 0.27237 0.30916 Eigenvalues --- 0.33300 0.33542 0.34401 0.34525 0.34777 Eigenvalues --- 0.34843 0.34863 0.34958 0.35066 0.35156 Eigenvalues --- 0.35447 0.35767 0.35856 0.35998 0.36877 Eigenvalues --- 0.38598 0.40480 0.42176 0.43293 0.49263 Eigenvalues --- 0.53594 0.75590 1.28265 4.06145 Eigenvalue 1 is 1.14D-06 Eigenvector: D14 D13 D45 D16 D15 1 0.32134 0.31019 0.29496 0.27676 0.26562 D44 D18 D17 D43 D42 1 0.25539 0.24960 0.23846 0.23054 0.20501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 RFO step: Lambda=-9.80241384D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.98837 3.00000 -0.04031 -0.02166 0.05035 Iteration 1 RMS(Cart)= 0.11222925 RMS(Int)= 0.00415928 Iteration 2 RMS(Cart)= 0.00618599 RMS(Int)= 0.00030264 Iteration 3 RMS(Cart)= 0.00002066 RMS(Int)= 0.00030228 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61657 -0.00021 0.00235 -0.00074 0.00146 2.61802 R2 2.65170 -0.00027 0.00557 -0.00110 0.00432 2.65603 R3 5.76717 -0.00029 -0.06096 -0.07465 -0.13562 5.63155 R4 2.04720 0.00040 -0.00053 0.00126 0.00074 2.04794 R5 2.64763 -0.00002 0.00223 -0.00125 0.00097 2.64860 R6 2.04590 0.00002 -0.00091 0.00016 -0.00075 2.04515 R7 2.64904 -0.00021 -0.00050 0.00107 0.00071 2.64975 R8 2.55359 0.00066 0.00802 -0.00417 0.00386 2.55745 R9 2.62784 -0.00006 -0.00651 0.00061 -0.00574 2.62210 R10 2.04252 -0.00024 -0.00158 -0.00072 -0.00230 2.04021 R11 2.63298 -0.00012 0.00063 -0.00012 0.00053 2.63351 R12 2.04713 0.00002 0.00035 -0.00016 0.00020 2.04733 R13 2.04726 -0.00006 -0.00061 -0.00013 -0.00074 2.04652 R14 2.70417 -0.00006 0.01026 -0.00339 0.00687 2.71104 R15 2.05318 0.00004 -0.00150 0.00077 -0.00073 2.05246 R16 2.06460 -0.00008 -0.00001 -0.00006 -0.00007 2.06453 R17 2.06374 -0.00008 -0.00107 0.00011 -0.00096 2.06278 R18 2.11665 0.00014 0.00107 0.00139 0.00246 2.11912 R19 2.71882 0.00007 0.00909 0.00161 0.01069 2.72952 R20 2.92660 0.00047 -0.01995 0.00537 -0.01458 2.91202 R21 2.06992 0.00013 0.00131 -0.00030 0.00101 2.07093 R22 2.06518 0.00021 -0.00048 0.00065 0.00017 2.06535 R23 2.05667 -0.00020 -0.00099 -0.00053 -0.00152 2.05516 R24 2.05458 0.00027 -0.00107 0.00146 0.00039 2.05498 R25 2.05790 0.00005 0.00143 0.00022 0.00166 2.05956 A1 2.10404 -0.00001 -0.00388 0.00152 -0.00178 2.10227 A2 1.65861 0.00029 0.08673 -0.00651 0.07956 1.73816 A3 2.08390 -0.00012 0.00052 -0.00038 -0.00062 2.08328 A4 1.27018 -0.00063 -0.09300 0.01337 -0.07917 1.19102 A5 2.09488 0.00013 0.00230 -0.00102 0.00126 2.09614 A6 1.80835 0.00025 0.03053 -0.01016 0.02002 1.82837 A7 2.09470 0.00017 -0.00250 0.00000 -0.00289 2.09181 A8 2.11553 -0.00006 0.00107 0.00042 0.00168 2.11721 A9 2.07291 -0.00010 0.00139 -0.00034 0.00125 2.07415 A10 2.09007 -0.00013 0.00295 -0.00035 0.00251 2.09258 A11 2.02229 -0.00041 0.00774 -0.00467 0.00311 2.02540 A12 2.17081 0.00054 -0.01085 0.00505 -0.00576 2.16505 A13 2.08920 -0.00010 0.00155 -0.00058 0.00106 2.09026 A14 2.10865 0.00006 0.00509 -0.00270 0.00235 2.11100 A15 2.08527 0.00003 -0.00669 0.00330 -0.00343 2.08184 A16 2.10846 0.00020 -0.00244 0.00072 -0.00179 2.10667 A17 2.08016 -0.00015 -0.00425 0.00182 -0.00243 2.07773 A18 2.09454 -0.00005 0.00675 -0.00253 0.00421 2.09876 A19 2.07971 -0.00013 0.00413 -0.00141 0.00231 2.08202 A20 2.10080 0.00006 -0.00897 0.00122 -0.00764 2.09316 A21 2.10029 0.00008 0.00315 0.00017 0.00343 2.10372 A22 2.07590 0.00057 -0.00533 0.00416 -0.00118 2.07472 A23 1.84340 -0.00008 -0.00424 0.00140 -0.00285 1.84055 A24 1.93846 -0.00024 0.00123 -0.00204 -0.00081 1.93765 A25 1.93704 0.00004 -0.00471 0.00261 -0.00210 1.93494 A26 1.91277 0.00002 0.00113 -0.00154 -0.00042 1.91235 A27 1.91199 0.00008 0.00395 -0.00100 0.00295 1.91494 A28 1.91870 0.00018 0.00252 0.00054 0.00305 1.92175 A29 1.65391 -0.00032 -0.05268 0.02558 -0.02677 1.62714 A30 1.69785 0.00044 0.06744 -0.00111 0.06665 1.76450 A31 2.91931 -0.00012 -0.01206 -0.02471 -0.03719 2.88213 A32 1.93062 0.00041 0.00994 -0.00012 0.00981 1.94043 A33 1.84909 -0.00020 0.03978 -0.01064 0.02917 1.87826 A34 1.86302 -0.00017 -0.02458 0.00639 -0.01815 1.84487 A35 1.96904 -0.00003 -0.01594 0.00267 -0.01340 1.95564 A36 1.96730 -0.00006 -0.01968 0.00659 -0.01311 1.95420 A37 1.87777 0.00002 0.01321 -0.00579 0.00741 1.88518 A38 1.93427 0.00042 -0.01365 0.00746 -0.00618 1.92808 A39 1.94049 0.00016 -0.00808 0.00437 -0.00369 1.93680 A40 1.85806 -0.00004 0.00195 -0.00164 0.00031 1.85837 A41 1.91890 -0.00021 0.00685 -0.00199 0.00488 1.92378 A42 1.90509 -0.00022 0.00814 -0.00485 0.00328 1.90837 A43 1.90566 -0.00013 0.00512 -0.00367 0.00144 1.90711 D1 0.00589 -0.00002 -0.01034 -0.01070 -0.02093 -0.01504 D2 3.13691 0.00012 -0.01455 -0.00076 -0.01518 3.12172 D3 1.27911 -0.00058 -0.06745 0.00089 -0.06687 1.21224 D4 -1.87307 -0.00044 -0.07166 0.01082 -0.06112 -1.93419 D5 -3.10676 -0.00014 0.02412 -0.01530 0.00885 -3.09791 D6 0.02426 -0.00000 0.01991 -0.00536 0.01459 0.03885 D7 -0.01939 -0.00003 -0.00096 0.00238 0.00137 -0.01802 D8 -3.08702 -0.00001 0.02362 0.00264 0.02620 -3.06083 D9 -1.51374 0.00001 -0.05102 0.00260 -0.04848 -1.56222 D10 1.70181 0.00003 -0.02644 0.00286 -0.02366 1.67816 D11 3.09308 0.00009 -0.03568 0.00702 -0.02865 3.06442 D12 0.02544 0.00011 -0.01110 0.00728 -0.00383 0.02161 D13 -0.36241 -0.00016 0.16382 -0.03578 0.12805 -0.23436 D14 2.70666 -0.00019 0.16975 -0.04067 0.13095 2.83761 D15 1.74005 -0.00021 0.13869 -0.03326 0.10388 1.84392 D16 -1.47407 -0.00024 0.14461 -0.03815 0.10677 -1.36730 D17 -2.48985 -0.00019 0.12363 -0.03058 0.09180 -2.39805 D18 0.57922 -0.00022 0.12956 -0.03547 0.09470 0.67392 D19 0.00523 0.00003 0.01203 0.01037 0.02235 0.02758 D20 3.14128 0.00016 -0.00651 0.01624 0.00971 -3.13220 D21 -3.12604 -0.00011 0.01614 0.00067 0.01674 -3.10930 D22 0.01001 0.00002 -0.00240 0.00655 0.00410 0.01411 D23 -0.00268 0.00002 -0.00248 -0.00176 -0.00424 -0.00692 D24 3.12681 0.00007 -0.00731 0.00112 -0.00619 3.12061 D25 -3.13824 -0.00012 0.01759 -0.00812 0.00944 -3.12880 D26 -0.00875 -0.00007 0.01275 -0.00525 0.00749 -0.00126 D27 3.14110 0.00000 -0.01440 -0.00664 -0.02106 3.12004 D28 -0.00632 0.00014 -0.03379 -0.00049 -0.03425 -0.04058 D29 -0.01110 -0.00006 -0.00888 -0.00663 -0.01549 -0.02659 D30 3.12317 0.00003 0.00295 -0.00363 -0.00071 3.12247 D31 -3.14075 -0.00012 -0.00421 -0.00942 -0.01361 3.12882 D32 -0.00648 -0.00002 0.00763 -0.00643 0.00117 -0.00531 D33 0.02201 0.00007 0.01065 0.00633 0.01698 0.03900 D34 3.08967 0.00005 -0.01451 0.00612 -0.00848 3.08119 D35 -3.11220 -0.00003 -0.00126 0.00329 0.00205 -3.11015 D36 -0.04454 -0.00005 -0.02642 0.00308 -0.02341 -0.06796 D37 -3.13541 0.00003 -0.01727 0.00748 -0.00980 3.13798 D38 -1.06301 -0.00012 -0.01778 0.00538 -0.01240 -1.07542 D39 1.07707 -0.00004 -0.01701 0.00647 -0.01054 1.06653 D40 -2.91488 -0.00006 0.06777 -0.02174 0.04621 -2.86867 D41 -0.77555 0.00001 0.07953 -0.02525 0.05459 -0.72096 D42 1.22223 -0.00013 0.10164 -0.03386 0.06800 1.29024 D43 -0.10700 -0.00005 0.11247 -0.00641 0.10576 -0.00124 D44 2.03233 0.00002 0.12423 -0.00992 0.11415 2.14647 D45 -2.25307 -0.00012 0.14633 -0.01853 0.12755 -2.12552 D46 -1.08876 -0.00009 -0.00247 -0.01222 -0.01470 -1.10346 D47 1.05106 0.00005 -0.00886 -0.00647 -0.01535 1.03571 D48 3.12479 -0.00003 -0.00596 -0.00948 -0.01545 3.10933 D49 3.12673 -0.00010 -0.04926 -0.00041 -0.04962 3.07711 D50 -1.01664 0.00005 -0.05565 0.00535 -0.05027 -1.06691 D51 1.05709 -0.00004 -0.05275 0.00234 -0.05037 1.00672 D52 0.99549 -0.00006 -0.03991 0.00023 -0.03970 0.95579 D53 3.13531 0.00009 -0.04631 0.00598 -0.04035 3.09496 D54 -1.07415 -0.00000 -0.04340 0.00297 -0.04046 -1.11460 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.395040 0.001800 NO RMS Displacement 0.111426 0.001200 NO Predicted change in Energy=-1.414094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180822 1.150529 -0.079355 2 6 0 0.277715 1.105116 1.301904 3 6 0 1.318427 0.385653 1.904988 4 6 0 2.276450 -0.257713 1.108492 5 6 0 2.183848 -0.185179 -0.274069 6 6 0 1.130025 0.494556 -0.881956 7 1 0 1.090138 0.597276 -1.959307 8 1 0 2.940365 -0.671517 -0.878148 9 1 0 3.096019 -0.800375 1.555075 10 8 0 1.333046 0.383483 3.258251 11 6 0 2.356493 -0.356497 3.938780 12 1 0 2.166327 -0.206916 4.997603 13 1 0 2.293096 -1.421243 3.702439 14 1 0 3.346831 0.025965 3.684831 15 1 0 -0.434896 1.620207 1.932876 16 6 0 -0.591396 -1.677283 -0.616093 17 8 0 -0.327181 -2.012795 0.420792 18 6 0 -1.109768 -1.573597 -1.960276 19 6 0 -1.931180 -2.821481 -2.337982 20 1 0 -1.299744 -3.706939 -2.337526 21 1 0 -2.768722 -2.956668 -1.657696 22 1 0 -2.310135 -2.648901 -3.345171 23 1 0 -1.706384 -0.656025 -2.015805 24 1 0 -0.236389 -1.448397 -2.605292 25 1 0 -0.602635 1.742443 -0.537925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385397 0.000000 3 C 2.411804 1.401578 0.000000 4 C 2.790301 2.426860 1.402188 0.000000 5 C 2.415396 2.789604 2.413108 1.387556 0.000000 6 C 1.405509 2.422490 2.795427 2.417040 1.393596 7 H 2.160362 3.399034 3.876813 3.398490 2.156030 8 H 3.401911 3.872823 3.390300 2.135125 1.083400 9 H 3.869852 3.411426 2.165394 1.079635 2.134546 10 O 3.613252 2.337044 1.353343 2.433640 3.677570 11 C 4.811453 3.662069 2.400974 2.833141 4.219863 12 H 5.617863 4.352755 3.261033 3.891000 5.271745 13 H 5.037626 4.025769 2.728677 2.842998 4.165621 14 H 5.045527 4.032664 2.722432 2.804230 4.131585 15 H 2.156103 1.082247 2.144538 3.399645 3.871414 16 C 2.980089 3.489385 3.776106 3.635095 3.169438 17 O 3.242659 3.296002 3.265489 3.214365 3.182496 18 C 3.553076 4.443245 4.967399 4.755561 3.952076 19 C 5.033768 5.791904 6.232852 6.012923 5.305024 20 H 5.557554 6.236160 6.450042 6.046599 5.366196 21 H 5.297173 5.876912 6.369349 6.355306 5.841534 22 H 5.595185 6.510369 7.066764 6.825662 5.974737 23 H 3.251926 4.247994 5.060355 5.077681 4.288268 24 H 3.648129 4.695840 5.111146 4.639427 3.589968 25 H 1.083722 2.136860 3.391045 3.873040 3.398504 6 7 8 9 10 6 C 0.000000 7 H 1.082972 0.000000 8 H 2.153386 2.490398 0.000000 9 H 3.388377 4.281106 2.441599 0.000000 10 O 4.146669 5.227583 4.561391 2.722205 0.000000 11 C 5.046583 6.107435 4.862400 2.534951 1.434619 12 H 6.011255 7.085443 5.944698 3.614902 2.016996 13 H 5.102910 6.129999 4.686450 2.375149 2.091897 14 H 5.097974 6.105354 4.633840 2.298174 2.089286 15 H 3.411649 4.303627 4.954417 4.297594 2.532139 16 C 2.784036 3.131358 3.681518 4.368062 4.791740 17 O 3.179216 3.806066 3.763393 3.804584 4.068129 18 C 3.233683 3.090676 4.288161 5.535721 6.085271 19 C 4.742056 4.578172 5.521360 6.671843 7.228056 20 H 5.067053 4.937697 5.414988 6.551579 7.414570 21 H 5.264309 5.254740 6.198652 7.026143 7.221333 22 H 5.271002 4.901035 6.128948 7.527015 8.128549 23 H 3.264149 3.065044 4.784013 5.986242 6.175303 24 H 2.934629 2.522251 3.698423 5.369686 6.340350 25 H 2.162796 2.489420 4.300675 4.952435 4.472649 11 12 13 14 15 11 C 0.000000 12 H 1.086114 0.000000 13 H 1.092502 1.779919 0.000000 14 H 1.091575 1.780784 1.790273 0.000000 15 H 3.965207 4.415573 4.452383 4.462332 0.000000 16 C 5.584030 6.424998 5.199574 6.075248 4.170753 17 O 4.724581 5.515975 4.240871 5.320607 3.936586 18 C 6.949472 7.811062 6.608255 7.367978 5.080598 19 C 7.991122 8.799791 7.502790 8.499390 6.340954 20 H 7.999096 8.835605 7.390133 8.473134 6.882062 21 H 8.021799 8.729768 7.530642 8.650935 6.267913 22 H 8.949217 9.777723 8.506802 9.411541 7.042697 23 H 7.214829 8.024180 7.019950 7.648355 4.731806 24 H 7.123213 8.069592 6.796065 7.387750 5.481853 25 H 5.762193 6.489161 6.031157 6.031272 2.479503 16 17 18 19 20 16 C 0.000000 17 O 1.121388 0.000000 18 C 1.444399 2.544568 0.000000 19 C 2.463557 3.292054 1.540972 0.000000 20 H 2.754013 3.379988 2.174754 1.087541 0.000000 21 H 2.731760 3.342474 2.180956 1.087447 1.784088 22 H 3.368378 4.303396 2.124875 1.089872 1.776425 23 H 2.060426 3.111275 1.095889 2.200803 3.094663 24 H 2.033551 3.079606 1.092937 2.197528 2.510663 25 H 3.420637 3.885464 3.643677 5.082779 5.781028 21 22 23 24 25 21 H 0.000000 22 H 1.775554 0.000000 23 H 2.559250 2.470483 0.000000 24 H 3.096050 2.507799 1.770942 0.000000 25 H 5.294097 5.484531 3.025729 3.819634 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.034147 1.550847 0.911628 2 6 0 1.073463 0.797603 1.265395 3 6 0 1.822391 0.149844 0.273460 4 6 0 1.467805 0.293425 -1.075534 5 6 0 0.371120 1.070321 -1.420537 6 6 0 -0.402556 1.685347 -0.438053 7 1 0 -1.223901 2.335992 -0.711701 8 1 0 0.118242 1.187886 -2.467431 9 1 0 2.044124 -0.182178 -1.854809 10 8 0 2.881208 -0.573749 0.705731 11 6 0 3.674064 -1.283843 -0.256183 12 1 0 4.452516 -1.777531 0.318211 13 1 0 3.075953 -2.032457 -0.780970 14 1 0 4.125621 -0.594878 -0.972395 15 1 0 1.380249 0.699656 2.298618 16 6 0 -1.864064 -0.634911 0.042838 17 8 0 -1.041657 -1.396546 0.010164 18 6 0 -3.139828 0.041652 0.074116 19 6 0 -4.305291 -0.965829 0.038420 20 1 0 -4.295898 -1.525411 -0.894064 21 1 0 -4.257805 -1.646037 0.885534 22 1 0 -5.222316 -0.379939 0.098573 23 1 0 -3.162526 0.665266 0.974983 24 1 0 -3.144949 0.703719 -0.795454 25 1 0 -0.583467 2.081540 1.680435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7675662 0.4959588 0.4593371 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.7618776974 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.92D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998986 0.044325 -0.006083 -0.004978 Ang= 5.16 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= 11524800. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1479 231. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1572 618. Error on total polarization charges = 0.01779 SCF Done: E(RB3LYP) = -539.266565364 A.U. after 11 cycles NFock= 11 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 0.002912489 0.002480755 0.002583565 2 6 -0.000647732 -0.000966338 -0.002150609 3 6 0.001203112 0.000282953 0.003127342 4 6 0.000112451 -0.000523972 -0.000505201 5 6 -0.000010869 -0.000943074 0.000101690 6 6 -0.002404105 0.001381952 -0.000795208 7 1 0.000381023 -0.000164082 0.000188881 8 1 -0.000071056 0.000471275 -0.000274978 9 1 0.000176604 -0.000234775 0.000581299 10 8 -0.000134116 -0.001214846 -0.002525946 11 6 -0.000669669 0.001009593 -0.000524319 12 1 0.000071877 0.000133605 0.000204572 13 1 -0.000162581 0.000453290 -0.000324910 14 1 0.000100855 -0.000020486 0.000366088 15 1 -0.000231194 -0.000112897 0.000063365 16 6 0.002139150 0.003197837 -0.002629949 17 8 -0.001957773 -0.002200370 0.002717907 18 6 -0.000120059 0.001114453 -0.000474900 19 6 -0.000579393 -0.001450478 0.000409029 20 1 -0.001107509 -0.001208907 -0.000331800 21 1 -0.000775611 -0.000947549 -0.000563216 22 1 0.000060346 -0.000601899 0.000385103 23 1 0.002239904 -0.000128699 0.001403282 24 1 -0.000051196 0.001205496 -0.000869210 25 1 -0.000474948 -0.001012838 -0.000161877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197837 RMS 0.001249111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004724431 RMS 0.000920932 Search for a local minimum. Step number 46 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 38 40 39 41 42 43 44 45 46 DE= 3.45D-05 DEPred=-1.41D-05 R=-2.44D+00 Trust test=-2.44D+00 RLast= 4.41D-01 DXMaxT set to 7.07D-02 ITU= -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00190 0.00248 0.00459 0.00662 Eigenvalues --- 0.01338 0.01519 0.01771 0.01898 0.01975 Eigenvalues --- 0.02261 0.02273 0.02510 0.02813 0.03185 Eigenvalues --- 0.04150 0.04518 0.05222 0.05479 0.05826 Eigenvalues --- 0.06276 0.06500 0.09592 0.09755 0.10330 Eigenvalues --- 0.10531 0.11019 0.14920 0.15476 0.15899 Eigenvalues --- 0.16028 0.16049 0.16122 0.16300 0.16460 Eigenvalues --- 0.16939 0.17150 0.18208 0.18574 0.21623 Eigenvalues --- 0.22179 0.23351 0.25000 0.27343 0.31051 Eigenvalues --- 0.33118 0.33541 0.34047 0.34446 0.34578 Eigenvalues --- 0.34772 0.34861 0.34886 0.35006 0.35107 Eigenvalues --- 0.35378 0.35765 0.35876 0.35911 0.36337 Eigenvalues --- 0.38640 0.40417 0.40667 0.43301 0.49234 Eigenvalues --- 0.53420 0.64185 0.80162 1.33220 Eigenvalue 1 is 1.78D-06 Eigenvector: D14 D13 D16 D15 D18 1 -0.36221 -0.34958 -0.32403 -0.31141 -0.29261 D17 D45 D44 D43 D42 1 -0.27998 -0.26826 -0.23785 -0.21902 -0.18431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 RFO step: Lambda=-3.72759733D-04. 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: 0.46333 0.53667 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.16378182 RMS(Int)= 0.00953941 Iteration 2 RMS(Cart)= 0.01849665 RMS(Int)= 0.00039321 Iteration 3 RMS(Cart)= 0.00016640 RMS(Int)= 0.00038145 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00038145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61802 -0.00226 -0.00078 -0.00066 -0.00168 2.61634 R2 2.65603 -0.00126 -0.00232 -0.00318 -0.00574 2.65029 R3 5.63155 0.00103 0.07278 -0.01571 0.05708 5.68863 R4 2.04794 -0.00014 -0.00040 0.00191 0.00152 2.04945 R5 2.64860 0.00009 -0.00052 -0.00212 -0.00264 2.64596 R6 2.04515 0.00014 0.00040 0.00034 0.00074 2.04590 R7 2.64975 0.00041 -0.00038 -0.00063 -0.00078 2.64897 R8 2.55745 -0.00284 -0.00207 -0.00373 -0.00579 2.55165 R9 2.62210 0.00058 0.00308 0.00380 0.00712 2.62922 R10 2.04021 0.00049 0.00124 -0.00009 0.00115 2.04136 R11 2.63351 0.00075 -0.00029 -0.00118 -0.00147 2.63205 R12 2.04733 -0.00011 -0.00010 -0.00016 -0.00026 2.04707 R13 2.04652 -0.00022 0.00040 -0.00023 0.00017 2.04669 R14 2.71104 -0.00140 -0.00368 -0.00622 -0.00991 2.70113 R15 2.05246 0.00020 0.00039 0.00131 0.00169 2.05415 R16 2.06453 -0.00036 0.00004 -0.00006 -0.00002 2.06451 R17 2.06278 0.00001 0.00051 0.00041 0.00092 2.06370 R18 2.11912 0.00271 -0.00132 -0.00019 -0.00151 2.11761 R19 2.72952 -0.00001 -0.00574 -0.00334 -0.00908 2.72044 R20 2.91202 0.00472 0.00782 0.01158 0.01941 2.93142 R21 2.07093 -0.00140 -0.00054 -0.00015 -0.00070 2.07023 R22 2.06535 0.00061 -0.00009 0.00152 0.00142 2.06678 R23 2.05516 0.00035 0.00081 -0.00039 0.00042 2.05557 R24 2.05498 0.00036 -0.00021 0.00221 0.00200 2.05698 R25 2.05956 -0.00048 -0.00089 -0.00027 -0.00116 2.05840 A1 2.10227 0.00040 0.00095 0.00131 0.00332 2.10559 A2 1.73816 -0.00063 -0.04270 -0.04531 -0.08909 1.64908 A3 2.08328 0.00021 0.00033 -0.00123 -0.00252 2.08076 A4 1.19102 0.00059 0.04249 0.06388 0.10698 1.29799 A5 2.09614 -0.00057 -0.00068 0.00040 0.00022 2.09636 A6 1.82837 -0.00050 -0.01075 -0.02173 -0.03327 1.79510 A7 2.09181 0.00053 0.00155 0.00199 0.00305 2.09486 A8 2.11721 -0.00028 -0.00090 -0.00078 -0.00144 2.11577 A9 2.07415 -0.00025 -0.00067 -0.00118 -0.00160 2.07255 A10 2.09258 -0.00006 -0.00135 -0.00150 -0.00290 2.08968 A11 2.02540 -0.00147 -0.00167 -0.00700 -0.00870 2.01670 A12 2.16505 0.00153 0.00309 0.00869 0.01176 2.17680 A13 2.09026 -0.00080 -0.00057 -0.00168 -0.00204 2.08822 A14 2.11100 -0.00001 -0.00126 -0.00345 -0.00484 2.10617 A15 2.08184 0.00082 0.00184 0.00522 0.00694 2.08879 A16 2.10667 -0.00002 0.00096 0.00235 0.00329 2.10997 A17 2.07773 0.00044 0.00130 0.00177 0.00308 2.08082 A18 2.09876 -0.00041 -0.00226 -0.00411 -0.00635 2.09240 A19 2.08202 -0.00005 -0.00124 -0.00256 -0.00439 2.07763 A20 2.09316 0.00039 0.00410 0.00450 0.00876 2.10193 A21 2.10372 -0.00034 -0.00184 -0.00044 -0.00213 2.10158 A22 2.07472 0.00096 0.00063 0.00474 0.00537 2.08009 A23 1.84055 0.00008 0.00153 0.00244 0.00397 1.84452 A24 1.93765 -0.00064 0.00043 -0.00181 -0.00137 1.93628 A25 1.93494 0.00047 0.00113 0.00395 0.00507 1.94001 A26 1.91235 0.00030 0.00022 -0.00245 -0.00222 1.91013 A27 1.91494 -0.00028 -0.00158 -0.00183 -0.00342 1.91152 A28 1.92175 0.00007 -0.00164 -0.00030 -0.00194 1.91981 A29 1.62714 0.00164 0.01437 0.04244 0.05666 1.68380 A30 1.76450 0.00121 -0.03577 -0.04136 -0.07727 1.68723 A31 2.88213 -0.00301 0.01996 -0.00310 0.01686 2.89899 A32 1.94043 -0.00025 -0.00526 -0.00327 -0.00866 1.93177 A33 1.87826 -0.00157 -0.01566 -0.02051 -0.03612 1.84213 A34 1.84487 0.00064 0.00974 0.01497 0.02464 1.86951 A35 1.95564 0.00145 0.00719 0.00665 0.01363 1.96928 A36 1.95420 0.00037 0.00703 0.01238 0.01926 1.97346 A37 1.88518 -0.00078 -0.00397 -0.01123 -0.01514 1.87004 A38 1.92808 0.00203 0.00332 0.01081 0.01408 1.94217 A39 1.93680 0.00138 0.00198 0.00562 0.00755 1.94435 A40 1.85837 0.00011 -0.00016 -0.00315 -0.00330 1.85507 A41 1.92378 -0.00156 -0.00262 -0.00327 -0.00597 1.91781 A42 1.90837 -0.00106 -0.00176 -0.00617 -0.00791 1.90045 A43 1.90711 -0.00090 -0.00078 -0.00415 -0.00492 1.90219 D1 -0.01504 0.00042 0.01123 -0.00793 0.00339 -0.01164 D2 3.12172 0.00022 0.00815 -0.00088 0.00739 3.12912 D3 1.21224 0.00073 0.03589 0.04061 0.07596 1.28819 D4 -1.93419 0.00053 0.03280 0.04766 0.07996 -1.85423 D5 -3.09791 -0.00022 -0.00475 -0.01744 -0.02211 -3.12002 D6 0.03885 -0.00042 -0.00783 -0.01038 -0.01811 0.02074 D7 -0.01802 -0.00029 -0.00074 0.00528 0.00447 -0.01355 D8 -3.06083 -0.00027 -0.01406 -0.01187 -0.02599 -3.08681 D9 -1.56222 0.00030 0.02602 0.02339 0.04928 -1.51293 D10 1.67816 0.00032 0.01270 0.00624 0.01883 1.69699 D11 3.06442 0.00038 0.01538 0.01480 0.03011 3.09453 D12 0.02161 0.00040 0.00206 -0.00235 -0.00035 0.02127 D13 -0.23436 0.00052 -0.06872 -0.14324 -0.21006 -0.44442 D14 2.83761 -0.00049 -0.07028 -0.15079 -0.21944 2.61816 D15 1.84392 0.00116 -0.05575 -0.12723 -0.18363 1.66030 D16 -1.36730 0.00016 -0.05730 -0.13478 -0.19301 -1.56031 D17 -2.39805 0.00075 -0.04927 -0.11406 -0.16416 -2.56221 D18 0.67392 -0.00025 -0.05082 -0.12161 -0.17354 0.50037 D19 0.02758 -0.00028 -0.01200 0.00648 -0.00560 0.02198 D20 -3.13220 -0.00018 -0.00521 0.01766 0.01231 -3.11988 D21 -3.10930 -0.00009 -0.00899 -0.00040 -0.00950 -3.11880 D22 0.01411 0.00001 -0.00220 0.01078 0.00841 0.02252 D23 -0.00692 0.00002 0.00228 -0.00242 -0.00013 -0.00706 D24 3.12061 0.00009 0.00332 0.00446 0.00780 3.12841 D25 -3.12880 -0.00005 -0.00506 -0.01436 -0.01955 3.13484 D26 -0.00126 0.00001 -0.00402 -0.00748 -0.01161 -0.01288 D27 3.12004 0.00079 0.01130 0.01244 0.02370 -3.13945 D28 -0.04058 0.00087 0.01838 0.02401 0.04243 0.00186 D29 -0.02659 0.00013 0.00831 -0.00024 0.00811 -0.01848 D30 3.12247 -0.00007 0.00038 -0.00119 -0.00082 3.12164 D31 3.12882 0.00007 0.00731 -0.00693 0.00035 3.12917 D32 -0.00531 -0.00012 -0.00063 -0.00789 -0.00858 -0.01389 D33 0.03900 0.00002 -0.00911 -0.00117 -0.01029 0.02871 D34 3.08119 0.00004 0.00455 0.01637 0.02079 3.10198 D35 -3.11015 0.00022 -0.00110 -0.00018 -0.00125 -3.11141 D36 -0.06796 0.00024 0.01256 0.01736 0.02982 -0.03813 D37 3.13798 0.00018 0.00526 -0.00400 0.00126 3.13925 D38 -1.07542 0.00024 0.00666 -0.00643 0.00022 -1.07519 D39 1.06653 0.00021 0.00566 -0.00532 0.00033 1.06686 D40 -2.86867 0.00075 -0.02480 -0.05075 -0.07565 -2.94432 D41 -0.72096 0.00135 -0.02930 -0.05826 -0.08744 -0.80840 D42 1.29024 0.00004 -0.03649 -0.07334 -0.10995 1.18029 D43 -0.00124 -0.00009 -0.05676 -0.07724 -0.13403 -0.13527 D44 2.14647 0.00050 -0.06126 -0.08475 -0.14582 2.00065 D45 -2.12552 -0.00080 -0.06845 -0.09983 -0.16833 -2.29385 D46 -1.10346 -0.00074 0.00789 -0.01148 -0.00367 -1.10713 D47 1.03571 -0.00038 0.00824 -0.00428 0.00393 1.03964 D48 3.10933 -0.00064 0.00829 -0.00809 0.00015 3.10949 D49 3.07711 0.00045 0.02663 0.01248 0.03912 3.11623 D50 -1.06691 0.00081 0.02698 0.01967 0.04672 -1.02019 D51 1.00672 0.00055 0.02703 0.01586 0.04294 1.04966 D52 0.95579 0.00014 0.02131 0.01331 0.03460 0.99039 D53 3.09496 0.00051 0.02166 0.02051 0.04220 3.13716 D54 -1.11460 0.00025 0.02171 0.01670 0.03842 -1.07618 Item Value Threshold Converged? Maximum Force 0.004724 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.610044 0.001800 NO RMS Displacement 0.174806 0.001200 NO Predicted change in Energy=-2.648891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284054 1.121731 -0.192960 2 6 0 0.282794 1.028452 1.188401 3 6 0 1.316425 0.350263 1.845796 4 6 0 2.364076 -0.209650 1.101551 5 6 0 2.362212 -0.093213 -0.284890 6 6 0 1.321446 0.553828 -0.946775 7 1 0 1.345804 0.672203 -2.023071 8 1 0 3.184653 -0.512210 -0.851889 9 1 0 3.175470 -0.725568 1.593881 10 8 0 1.211580 0.291877 3.190730 11 6 0 2.226267 -0.380144 3.940339 12 1 0 1.928167 -0.293253 4.982058 13 1 0 2.280847 -1.435845 3.664558 14 1 0 3.199928 0.093677 3.798639 15 1 0 -0.507188 1.473177 1.780230 16 6 0 -0.505103 -1.751180 -0.623624 17 8 0 -0.097972 -2.140628 0.345033 18 6 0 -1.211895 -1.546780 -1.861001 19 6 0 -2.015517 -2.815643 -2.248981 20 1 0 -1.355058 -3.659811 -2.434467 21 1 0 -2.742133 -3.075781 -1.481385 22 1 0 -2.544302 -2.572670 -3.169758 23 1 0 -1.851510 -0.673380 -1.692983 24 1 0 -0.469698 -1.263081 -2.612545 25 1 0 -0.512177 1.667334 -0.687458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384508 0.000000 3 C 2.411946 1.400179 0.000000 4 C 2.788337 2.423256 1.401775 0.000000 5 C 2.409000 2.784367 2.414574 1.391324 0.000000 6 C 1.402474 2.421372 2.799985 2.421903 1.392820 7 H 2.163029 3.401537 3.882350 3.402618 2.154117 8 H 3.393734 3.867456 3.392881 2.140285 1.083262 9 H 3.868540 3.407136 2.162619 1.080241 2.142672 10 O 3.605318 2.326909 1.350277 2.438123 3.681329 11 C 4.807493 3.651629 2.397586 2.847240 4.237142 12 H 5.611248 4.341197 3.259522 3.905808 5.288588 13 H 5.040717 4.024466 2.725470 2.842443 4.172220 14 H 5.048968 4.024527 2.725255 2.839884 4.172758 15 H 2.154775 1.082642 2.142615 3.396567 3.866750 16 C 3.010292 3.410362 3.719149 3.685747 3.329428 17 O 3.328419 3.301412 3.233783 3.219111 3.262088 18 C 3.484419 4.262015 4.871501 4.832412 4.167880 19 C 5.001816 5.645786 6.155648 6.099024 5.516682 20 H 5.529393 6.147157 6.445011 6.183768 5.582060 21 H 5.332631 5.755230 6.267361 6.399971 6.031720 22 H 5.523543 6.320926 6.971695 6.922436 6.208385 23 H 3.167511 3.969113 4.858664 5.078940 4.480488 24 H 3.479923 4.501618 5.066549 4.788998 3.847893 25 H 1.084525 2.135181 3.390551 3.872525 3.394657 6 7 8 9 10 6 C 0.000000 7 H 1.083060 0.000000 8 H 2.148717 2.481102 0.000000 9 H 3.395467 4.287632 2.455076 0.000000 10 O 4.147244 5.229377 4.569721 2.728000 0.000000 11 C 5.057162 6.119225 4.888906 2.554637 1.429377 12 H 6.019694 7.095287 5.971737 3.636262 2.016118 13 H 5.113085 6.137369 4.697687 2.364856 2.086353 14 H 5.124392 6.137164 4.689856 2.352173 2.088627 15 H 3.409642 4.305837 4.949697 4.293155 2.517766 16 C 2.958676 3.355159 3.898904 4.417673 4.655145 17 O 3.308112 3.950243 3.854866 3.778550 3.966106 18 C 3.415579 3.389981 4.627989 5.644429 5.896938 19 C 4.917763 4.849183 5.856572 6.788398 7.047076 20 H 5.208805 5.121547 5.746383 6.735210 7.338004 21 H 5.474718 5.572434 6.488062 7.070982 6.985816 22 H 5.446159 5.193939 6.514517 7.669409 7.922631 23 H 3.482888 3.484589 5.108459 6.006391 5.845074 24 H 3.046989 2.718244 4.125288 5.591976 6.238797 25 H 2.160859 2.495243 4.294648 4.952699 4.461341 11 12 13 14 15 11 C 0.000000 12 H 1.087011 0.000000 13 H 1.092492 1.779244 0.000000 14 H 1.092063 1.779767 1.789448 0.000000 15 H 3.946220 4.393511 4.448173 4.440687 0.000000 16 C 5.492712 6.282518 5.123423 6.056993 4.021814 17 O 4.628998 5.387025 4.144242 5.272159 3.909839 18 C 6.843797 7.632745 6.537841 7.361169 4.782814 19 C 7.888731 8.614118 7.438584 8.499336 6.074831 20 H 8.013754 8.781693 7.440694 8.584182 6.695529 21 H 7.832404 8.445725 7.375666 8.557582 6.027116 22 H 8.838494 9.573444 8.442885 9.416164 6.709775 23 H 6.960501 7.680276 6.808889 7.500888 4.298618 24 H 7.140595 8.022987 6.855462 7.510674 5.175421 25 H 5.753934 6.476310 6.030816 6.031681 2.475319 16 17 18 19 20 16 C 0.000000 17 O 1.120591 0.000000 18 C 1.439596 2.541667 0.000000 19 C 2.460938 3.295684 1.551241 0.000000 20 H 2.764859 3.407903 2.194142 1.087763 0.000000 21 H 2.737631 3.346924 2.196265 1.088506 1.781413 22 H 3.363922 4.304061 2.130869 1.089256 1.771109 23 H 2.029284 3.062879 1.095521 2.219307 3.116895 24 H 2.048243 3.107336 1.093691 2.220852 2.561228 25 H 3.419117 3.967138 3.492469 4.979505 5.669300 21 22 23 24 25 21 H 0.000000 22 H 1.772811 0.000000 23 H 2.570897 2.503623 0.000000 24 H 3.119192 2.515848 1.761461 0.000000 25 H 5.300959 5.316858 2.878166 3.506437 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.066085 1.494816 1.009885 2 6 0 0.960217 0.621689 1.328030 3 6 0 1.769210 0.092508 0.315114 4 6 0 1.552089 0.471061 -1.017001 5 6 0 0.528558 1.363159 -1.320855 6 6 0 -0.298867 1.869533 -0.321404 7 1 0 -1.069686 2.591545 -0.561313 8 1 0 0.378752 1.665455 -2.350239 9 1 0 2.174850 0.081601 -1.809094 10 8 0 2.725157 -0.769125 0.723773 11 6 0 3.597117 -1.353903 -0.246195 12 1 0 4.270031 -1.998037 0.314048 13 1 0 3.034688 -1.953552 -0.965663 14 1 0 4.175098 -0.588708 -0.768704 15 1 0 1.155552 0.335031 2.353596 16 6 0 -1.848392 -0.644023 -0.134930 17 8 0 -1.028857 -1.355719 -0.413453 18 6 0 -3.099702 -0.015004 0.198230 19 6 0 -4.280067 -1.000288 -0.007451 20 1 0 -4.375779 -1.289102 -1.051795 21 1 0 -4.169665 -1.887545 0.613382 22 1 0 -5.180036 -0.466145 0.294585 23 1 0 -2.995834 0.312672 1.238424 24 1 0 -3.181044 0.885624 -0.416922 25 1 0 -0.671793 1.912626 1.806595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6367793 0.5105641 0.4638858 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.6927441718 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.00D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997940 -0.063227 0.009228 0.005695 Ang= -7.36 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= 11773083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1971 1258. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1964 1209. Error on total polarization charges = 0.01799 SCF Done: E(RB3LYP) = -539.266452537 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0043 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 -0.001129022 0.001156987 0.000288767 2 6 -0.000371284 -0.000053246 -0.000425308 3 6 -0.000355045 0.000356513 -0.000982554 4 6 -0.000492287 0.000143230 -0.000069852 5 6 0.000173755 -0.000043799 0.000120205 6 6 -0.000019119 -0.000998399 0.000354506 7 1 -0.000003399 0.000101091 -0.000091278 8 1 0.000033082 -0.000172200 0.000153266 9 1 0.000384633 -0.000076204 -0.000142547 10 8 -0.000060391 0.000240705 0.001252316 11 6 0.000684902 -0.000669319 0.000553798 12 1 -0.000008986 0.000134591 -0.000257312 13 1 0.000195150 0.000005179 -0.000100592 14 1 -0.000082543 0.000069605 -0.000191967 15 1 -0.000070245 -0.000088078 -0.000020480 16 6 0.000522813 -0.001711742 -0.000573985 17 8 0.000035323 0.000740839 -0.000048703 18 6 -0.000139093 0.000202734 -0.000118623 19 6 -0.000292546 0.000756458 -0.000048260 20 1 0.000521919 0.000265706 0.000343392 21 1 0.000321253 0.000465188 0.000007545 22 1 -0.000032687 0.000080463 -0.000001535 23 1 -0.000710500 -0.000202333 -0.000389818 24 1 0.000295070 -0.000765209 0.000380901 25 1 0.000599246 0.000061242 0.000008118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711742 RMS 0.000468404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734346 RMS 0.000459244 Search for a local minimum. Step number 47 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 35 33 37 40 39 41 42 43 44 45 46 47 DE= 1.13D-04 DEPred=-2.65D-04 R=-4.26D-01 Trust test=-4.26D-01 RLast= 6.19D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00215 0.00333 0.00480 0.00671 Eigenvalues --- 0.01202 0.01522 0.01751 0.01876 0.01913 Eigenvalues --- 0.02145 0.02286 0.02536 0.02907 0.03097 Eigenvalues --- 0.03845 0.04606 0.05153 0.05514 0.05813 Eigenvalues --- 0.06216 0.06525 0.09439 0.09704 0.09915 Eigenvalues --- 0.10406 0.11853 0.15113 0.15477 0.15888 Eigenvalues --- 0.16022 0.16045 0.16109 0.16231 0.16511 Eigenvalues --- 0.16890 0.17158 0.17733 0.18217 0.20762 Eigenvalues --- 0.22107 0.22928 0.24995 0.27239 0.30791 Eigenvalues --- 0.32560 0.33320 0.33561 0.34301 0.34465 Eigenvalues --- 0.34779 0.34849 0.34890 0.35038 0.35118 Eigenvalues --- 0.35192 0.35790 0.35874 0.35963 0.36642 Eigenvalues --- 0.38345 0.39549 0.40759 0.43391 0.44358 Eigenvalues --- 0.49314 0.54112 0.79324 1.33891 Eigenvalue 1 is 3.88D-07 Eigenvector: R3 D43 D44 D45 D13 1 -0.57112 0.27277 0.27218 0.27037 0.24027 D15 D17 D14 A31 D16 1 0.21947 0.21734 0.21286 -0.20521 0.19206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 RFO step: Lambda=-7.37240943D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38952 0.51988 0.00000 0.00000 0.00000 En-DIIS coefs: 0.09060 0.00000 Iteration 1 RMS(Cart)= 0.09389703 RMS(Int)= 0.00284263 Iteration 2 RMS(Cart)= 0.00430872 RMS(Int)= 0.00014966 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00014947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61634 0.00033 0.00092 0.00000 0.00101 2.61735 R2 2.65029 0.00039 0.00289 0.00000 0.00298 2.65327 R3 5.68863 0.00004 -0.02048 0.00000 -0.02048 5.66814 R4 2.04945 -0.00042 -0.00095 0.00000 -0.00095 2.04851 R5 2.64596 0.00084 0.00155 0.00000 0.00156 2.64751 R6 2.04590 -0.00000 -0.00038 0.00000 -0.00038 2.04552 R7 2.64897 -0.00004 0.00037 0.00000 0.00028 2.64925 R8 2.55165 0.00120 0.00320 0.00000 0.00320 2.55485 R9 2.62922 -0.00073 -0.00380 0.00000 -0.00389 2.62533 R10 2.04136 0.00027 -0.00055 0.00000 -0.00055 2.04081 R11 2.63205 -0.00027 0.00080 0.00000 0.00080 2.63285 R12 2.04707 0.00002 0.00013 0.00000 0.00013 2.04720 R13 2.04669 0.00010 -0.00002 0.00000 -0.00002 2.04667 R14 2.70113 0.00080 0.00514 0.00000 0.00514 2.70627 R15 2.05415 -0.00024 -0.00091 0.00000 -0.00091 2.05324 R16 2.06451 0.00004 0.00009 0.00000 0.00009 2.06460 R17 2.06370 -0.00002 -0.00044 0.00000 -0.00044 2.06326 R18 2.11761 -0.00029 0.00074 0.00000 0.00074 2.11835 R19 2.72044 0.00001 0.00401 0.00000 0.00401 2.72445 R20 2.93142 -0.00164 -0.00983 0.00000 -0.00983 2.92159 R21 2.07023 0.00020 0.00034 0.00000 0.00034 2.07057 R22 2.06678 -0.00026 -0.00064 0.00000 -0.00064 2.06614 R23 2.05557 0.00004 -0.00009 0.00000 -0.00009 2.05549 R24 2.05698 -0.00031 -0.00122 0.00000 -0.00122 2.05575 R25 2.05840 0.00004 0.00045 0.00000 0.00045 2.05885 A1 2.10559 -0.00013 -0.00170 0.00000 -0.00210 2.10349 A2 1.64908 0.00063 0.04643 0.00000 0.04686 1.69594 A3 2.08076 0.00029 0.00168 0.00000 0.00227 2.08303 A4 1.29799 -0.00097 -0.05641 0.00000 -0.05668 1.24131 A5 2.09636 -0.00015 -0.00051 0.00000 -0.00064 2.09572 A6 1.79510 0.00018 0.01809 0.00000 0.01837 1.81346 A7 2.09486 -0.00043 -0.00183 0.00000 -0.00162 2.09324 A8 2.11577 0.00020 0.00087 0.00000 0.00077 2.11654 A9 2.07255 0.00023 0.00095 0.00000 0.00085 2.07340 A10 2.08968 0.00001 0.00166 0.00000 0.00169 2.09137 A11 2.01670 0.00173 0.00485 0.00000 0.00485 2.02155 A12 2.17680 -0.00173 -0.00658 0.00000 -0.00658 2.17022 A13 2.08822 0.00038 0.00114 0.00000 0.00106 2.08928 A14 2.10617 0.00013 0.00248 0.00000 0.00252 2.10868 A15 2.08879 -0.00050 -0.00365 0.00000 -0.00361 2.08517 A16 2.10997 -0.00015 -0.00194 0.00000 -0.00192 2.10804 A17 2.08082 -0.00013 -0.00138 0.00000 -0.00139 2.07943 A18 2.09240 0.00028 0.00331 0.00000 0.00331 2.09571 A19 2.07763 0.00034 0.00251 0.00000 0.00274 2.08037 A20 2.10193 -0.00021 -0.00466 0.00000 -0.00473 2.09720 A21 2.10158 -0.00014 0.00096 0.00000 0.00089 2.10248 A22 2.08009 -0.00136 -0.00322 0.00000 -0.00322 2.07688 A23 1.84452 -0.00012 -0.00189 0.00000 -0.00189 1.84264 A24 1.93628 0.00021 0.00088 0.00000 0.00088 1.93716 A25 1.94001 -0.00037 -0.00265 0.00000 -0.00264 1.93736 A26 1.91013 0.00021 0.00124 0.00000 0.00124 1.91137 A27 1.91152 0.00014 0.00171 0.00000 0.00171 1.91323 A28 1.91981 -0.00007 0.00068 0.00000 0.00068 1.92049 A29 1.68380 -0.00061 -0.03223 0.00000 -0.03229 1.65151 A30 1.68723 -0.00026 0.03931 0.00000 0.03926 1.72649 A31 2.89899 0.00088 -0.00512 0.00000 -0.00500 2.89399 A32 1.93177 -0.00023 0.00409 0.00000 0.00413 1.93590 A33 1.84213 0.00085 0.01880 0.00000 0.01878 1.86092 A34 1.86951 -0.00040 -0.01303 0.00000 -0.01302 1.85649 A35 1.96928 -0.00069 -0.00693 0.00000 -0.00684 1.96244 A36 1.97346 0.00019 -0.01010 0.00000 -0.01005 1.96341 A37 1.87004 0.00035 0.00842 0.00000 0.00840 1.87844 A38 1.94217 -0.00079 -0.00752 0.00000 -0.00751 1.93466 A39 1.94435 -0.00056 -0.00478 0.00000 -0.00477 1.93958 A40 1.85507 0.00017 0.00215 0.00000 0.00215 1.85721 A41 1.91781 0.00057 0.00308 0.00000 0.00310 1.92091 A42 1.90045 0.00041 0.00444 0.00000 0.00444 1.90490 A43 1.90219 0.00022 0.00291 0.00000 0.00291 1.90510 D1 -0.01164 0.00039 -0.00114 0.00000 -0.00119 -0.01283 D2 3.12912 0.00021 -0.00347 0.00000 -0.00353 3.12559 D3 1.28819 -0.00035 -0.03972 0.00000 -0.03953 1.24867 D4 -1.85423 -0.00054 -0.04205 0.00000 -0.04187 -1.89610 D5 -3.12002 0.00033 0.01237 0.00000 0.01236 -3.10766 D6 0.02074 0.00014 0.01004 0.00000 0.01002 0.03076 D7 -0.01355 -0.00016 -0.00270 0.00000 -0.00267 -0.01622 D8 -3.08681 -0.00004 0.01360 0.00000 0.01363 -3.07319 D9 -1.51293 -0.00037 -0.02565 0.00000 -0.02560 -1.53854 D10 1.69699 -0.00025 -0.00935 0.00000 -0.00931 1.68768 D11 3.09453 -0.00008 -0.01627 0.00000 -0.01626 3.07827 D12 0.02127 0.00004 0.00003 0.00000 0.00004 0.02130 D13 -0.44442 0.00041 0.11192 0.00000 0.11146 -0.33296 D14 2.61816 0.00060 0.11748 0.00000 0.11662 2.73479 D15 1.66030 0.00016 0.09823 0.00000 0.09876 1.75906 D16 -1.56031 0.00035 0.10379 0.00000 0.10392 -1.45639 D17 -2.56221 -0.00013 0.08744 0.00000 0.08797 -2.47424 D18 0.50037 0.00005 0.09300 0.00000 0.09313 0.59350 D19 0.02198 -0.00034 0.00251 0.00000 0.00254 0.02452 D20 -3.11988 -0.00040 -0.00694 0.00000 -0.00690 -3.12678 D21 -3.11880 -0.00016 0.00478 0.00000 0.00482 -3.11398 D22 0.02252 -0.00022 -0.00467 0.00000 -0.00461 0.01791 D23 -0.00706 0.00004 0.00001 0.00000 0.00001 -0.00705 D24 3.12841 0.00001 -0.00448 0.00000 -0.00449 3.12393 D25 3.13484 0.00012 0.01025 0.00000 0.01029 -3.13806 D26 -0.01288 0.00009 0.00576 0.00000 0.00579 -0.00708 D27 -3.13945 0.00028 -0.01219 0.00000 -0.01217 3.13157 D28 0.00186 0.00021 -0.02207 0.00000 -0.02208 -0.02022 D29 -0.01848 0.00019 -0.00391 0.00000 -0.00392 -0.02241 D30 3.12164 0.00005 0.00033 0.00000 0.00034 3.12198 D31 3.12917 0.00022 0.00049 0.00000 0.00049 3.12966 D32 -0.01389 0.00008 0.00473 0.00000 0.00476 -0.00913 D33 0.02871 -0.00013 0.00526 0.00000 0.00526 0.03397 D34 3.10198 -0.00025 -0.01136 0.00000 -0.01131 3.09067 D35 -3.11141 0.00001 0.00097 0.00000 0.00096 -3.11045 D36 -0.03813 -0.00011 -0.01566 0.00000 -0.01562 -0.05375 D37 3.13925 -0.00012 -0.00081 0.00000 -0.00081 3.13844 D38 -1.07519 0.00017 0.00003 0.00000 0.00003 -1.07516 D39 1.06686 -0.00003 -0.00034 0.00000 -0.00034 1.06652 D40 -2.94432 0.00051 0.04246 0.00000 0.04244 -2.90188 D41 -0.80840 0.00007 0.04856 0.00000 0.04845 -0.75995 D42 1.18029 0.00068 0.06079 0.00000 0.06077 1.24105 D43 -0.13527 0.00009 0.07013 0.00000 0.07022 -0.06505 D44 2.00065 -0.00035 0.07623 0.00000 0.07622 2.07687 D45 -2.29385 0.00025 0.08846 0.00000 0.08854 -2.20531 D46 -1.10713 0.00052 0.00332 0.00000 0.00335 -1.10378 D47 1.03964 0.00029 -0.00140 0.00000 -0.00139 1.03825 D48 3.10949 0.00035 0.00079 0.00000 0.00081 3.11029 D49 3.11623 0.00005 -0.01877 0.00000 -0.01879 3.09744 D50 -1.02019 -0.00018 -0.02350 0.00000 -0.02353 -1.04372 D51 1.04966 -0.00012 -0.02131 0.00000 -0.02134 1.02833 D52 0.99039 -0.00003 -0.01720 0.00000 -0.01719 0.97320 D53 3.13716 -0.00026 -0.02193 0.00000 -0.02193 3.11523 D54 -1.07618 -0.00020 -0.01974 0.00000 -0.01973 -1.09591 Item Value Threshold Converged? Maximum Force 0.001734 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.332323 0.001800 NO RMS Displacement 0.093557 0.001200 NO Predicted change in Energy=-3.038376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229770 1.138786 -0.131640 2 6 0 0.279805 1.070668 1.250820 3 6 0 1.317594 0.369935 1.879133 4 6 0 2.318436 -0.235101 1.106065 5 6 0 2.268919 -0.142257 -0.279210 6 6 0 1.221168 0.523035 -0.912244 7 1 0 1.211877 0.633134 -1.989644 8 1 0 3.056887 -0.597499 -0.866973 9 1 0 3.134530 -0.765304 1.574215 10 8 0 1.275677 0.341689 3.230157 11 6 0 2.296862 -0.366652 3.941731 12 1 0 2.055993 -0.246291 4.994365 13 1 0 2.288435 -1.428446 3.684518 14 1 0 3.281716 0.059310 3.739959 15 1 0 -0.469871 1.553266 1.864630 16 6 0 -0.552402 -1.715570 -0.619057 17 8 0 -0.219614 -2.073979 0.389606 18 6 0 -1.159469 -1.562375 -1.917729 19 6 0 -1.972994 -2.820660 -2.298683 20 1 0 -1.324614 -3.689910 -2.383167 21 1 0 -2.761348 -3.012213 -1.573948 22 1 0 -2.422331 -2.614408 -3.269538 23 1 0 -1.781086 -0.661397 -1.868841 24 1 0 -0.343440 -1.364015 -2.617854 25 1 0 -0.559327 1.709958 -0.607241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385042 0.000000 3 C 2.411991 1.401003 0.000000 4 C 2.789625 2.425284 1.401923 0.000000 5 C 2.412670 2.787249 2.413670 1.389265 0.000000 6 C 1.404052 2.421758 2.797234 2.419160 1.393243 7 H 2.161572 3.400118 3.879160 3.400252 2.155029 8 H 3.398233 3.870402 3.391484 2.137643 1.083330 9 H 3.869514 3.409521 2.164024 1.079949 2.138377 10 O 3.609843 2.332583 1.351969 2.435529 3.679184 11 C 4.809528 3.657240 2.399132 2.838798 4.226994 12 H 5.615110 4.347799 3.260313 3.897164 5.278898 13 H 5.039032 4.025301 2.726925 2.841372 4.167230 14 H 5.046675 4.028664 2.723406 2.819927 4.149712 15 H 2.155547 1.082440 2.143715 3.398284 3.869344 16 C 2.999452 3.457185 3.753288 3.661904 3.248178 17 O 3.285651 3.298471 3.248756 3.215040 3.220506 18 C 3.523687 4.363958 4.928065 4.795915 4.056515 19 C 5.022495 5.728570 6.201776 6.057540 5.407951 20 H 5.549936 6.200252 6.452194 6.114103 5.470462 21 H 5.315809 5.822185 6.324592 6.379578 5.934355 22 H 5.564755 6.427671 7.028667 6.876181 6.087808 23 H 3.209683 4.120631 4.971194 5.083096 4.381663 24 H 3.574052 4.613324 5.097893 4.714616 3.713000 25 H 1.084024 2.136639 3.391246 3.873008 3.396657 6 7 8 9 10 6 C 0.000000 7 H 1.083051 0.000000 8 H 2.151164 2.485741 0.000000 9 H 3.391644 4.284077 2.448181 0.000000 10 O 4.146726 5.228320 4.565222 2.724502 0.000000 11 C 5.050716 6.112116 4.873865 2.542782 1.432098 12 H 6.014718 7.089591 5.956545 3.623540 2.016692 13 H 5.106619 6.132308 4.690102 2.368335 2.089379 14 H 5.109197 6.118975 4.658945 2.322089 2.088979 15 H 3.410574 4.304688 4.952319 4.295558 2.525771 16 C 2.871038 3.241542 3.786622 4.393964 4.731874 17 O 3.242707 3.877944 3.807157 3.790280 4.017472 18 C 3.320748 3.232446 4.451149 5.591729 6.004675 19 C 4.827544 4.708248 5.682600 6.731318 7.149992 20 H 5.137463 5.027659 5.573096 6.640645 7.384085 21 H 5.366215 5.408130 6.338968 7.051306 7.115171 22 H 5.354948 5.039059 6.313641 7.599989 8.041132 23 H 3.366227 3.263162 4.941032 6.002393 6.029076 24 H 2.986313 2.608115 3.900687 5.479798 6.303190 25 H 2.161476 2.491536 4.297537 4.952803 4.468223 11 12 13 14 15 11 C 0.000000 12 H 1.086529 0.000000 13 H 1.092537 1.779669 0.000000 14 H 1.091830 1.780260 1.789721 0.000000 15 H 3.956671 4.406091 4.450938 4.452322 0.000000 16 C 5.544246 6.361841 5.164644 6.070559 4.106190 17 O 4.676025 5.451848 4.190879 5.294819 3.923676 18 C 6.907188 7.736170 6.579601 7.373156 4.948637 19 C 7.949629 8.720589 7.476412 8.507139 6.222844 20 H 8.010210 8.815611 7.415197 8.530393 6.801857 21 H 7.937707 8.602316 7.460569 8.613390 6.157782 22 H 8.906491 9.693063 8.482730 9.424329 6.895019 23 H 7.104877 7.873950 6.927421 7.590127 4.534625 24 H 7.141014 8.059310 6.830140 7.455831 5.349690 25 H 5.758756 6.484196 6.031461 6.031285 2.478447 16 17 18 19 20 16 C 0.000000 17 O 1.120984 0.000000 18 C 1.441717 2.543395 0.000000 19 C 2.461799 3.295265 1.546037 0.000000 20 H 2.757973 3.394190 2.184104 1.087717 0.000000 21 H 2.733595 3.346078 2.187746 1.087859 1.782783 22 H 3.365946 4.305038 2.128140 1.089496 1.774074 23 H 2.045215 3.087744 1.095701 2.209980 3.105606 24 H 2.040208 3.092604 1.093354 2.208875 2.535264 25 H 3.425555 3.927758 3.575711 5.038446 5.735691 21 22 23 24 25 21 H 0.000000 22 H 1.774319 0.000000 23 H 2.564023 2.487448 0.000000 24 H 3.106859 2.511963 1.766782 0.000000 25 H 5.299275 5.409136 2.950873 3.679468 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.048513 1.521143 0.965920 2 6 0 1.022116 0.709540 1.302663 3 6 0 1.798923 0.123115 0.294949 4 6 0 1.507212 0.384102 -1.051223 5 6 0 0.443554 1.216570 -1.376319 6 6 0 -0.354832 1.775257 -0.380540 7 1 0 -1.153217 2.460693 -0.636974 8 1 0 0.237608 1.426697 -2.418929 9 1 0 2.105499 -0.046404 -1.840530 10 8 0 2.811487 -0.667284 0.716617 11 6 0 3.641260 -1.311117 -0.256965 12 1 0 4.372446 -1.878465 0.312270 13 1 0 3.056825 -1.991413 -0.880880 14 1 0 4.153016 -0.576683 -0.882108 15 1 0 1.278040 0.517355 2.336706 16 6 0 -1.858912 -0.646917 -0.043379 17 8 0 -1.033694 -1.390193 -0.195562 18 6 0 -3.125420 0.018568 0.134488 19 6 0 -4.296953 -0.983124 0.014680 20 1 0 -4.335351 -1.416439 -0.982261 21 1 0 -4.217481 -1.770596 0.761010 22 1 0 -5.208487 -0.413303 0.191915 23 1 0 -3.089164 0.504292 1.115976 24 1 0 -3.168952 0.805736 -0.623071 25 1 0 -0.623739 1.995527 1.752801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7048321 0.5020988 0.4609462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.0731755848 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.99D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999496 0.031166 -0.004976 -0.003365 Ang= 3.64 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= 11713728. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 266 237. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1974 1943. Error on total polarization charges = 0.01724 SCF Done: E(RB3LYP) = -539.266572331 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0043 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 0.000902380 0.001795632 0.001356569 2 6 -0.000429311 -0.000573925 -0.001279519 3 6 0.000270623 0.000325596 0.001209004 4 6 -0.000163712 -0.000209957 -0.000278460 5 6 -0.000033447 -0.000562171 -0.000002317 6 6 -0.001090348 0.000049259 -0.000336738 7 1 0.000121637 -0.000057230 -0.000103901 8 1 -0.000012928 0.000139149 -0.000066678 9 1 0.000299414 -0.000130293 0.000176727 10 8 0.000043310 -0.000450376 -0.000758114 11 6 -0.000038661 0.000155310 0.000028157 12 1 0.000019327 0.000142772 -0.000029767 13 1 -0.000008751 0.000251909 -0.000200395 14 1 -0.000048794 0.000065675 0.000087009 15 1 -0.000146831 -0.000080974 0.000036761 16 6 0.000888887 0.001275523 -0.000959871 17 8 -0.000638301 -0.000716399 0.000921015 18 6 -0.000178120 0.000542028 -0.000261629 19 6 -0.000139933 -0.000326457 0.000199088 20 1 -0.000276107 -0.000583875 -0.000051805 21 1 0.000007836 -0.000452337 -0.000348603 22 1 0.000023145 -0.000250177 0.000175587 23 1 0.001005028 -0.000374595 0.000666782 24 1 -0.000275776 0.000428620 -0.000064673 25 1 -0.000100568 -0.000402706 -0.000114228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001795632 RMS 0.000531136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448314 RMS 0.000343836 Search for a local minimum. Step number 48 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 33 38 37 40 39 41 42 43 44 45 46 47 48 DE= -1.20D-04 DEPred=-3.04D-04 R= 3.94D-01 Trust test= 3.94D-01 RLast= 3.29D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 ITU= 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00231 0.00315 0.00483 0.00680 Eigenvalues --- 0.01136 0.01410 0.01502 0.01771 0.01920 Eigenvalues --- 0.02128 0.02302 0.02577 0.02821 0.02934 Eigenvalues --- 0.04106 0.04551 0.05174 0.05430 0.05662 Eigenvalues --- 0.06064 0.06239 0.09542 0.09739 0.10143 Eigenvalues --- 0.10474 0.12498 0.14577 0.15159 0.15784 Eigenvalues --- 0.16006 0.16020 0.16107 0.16225 0.16407 Eigenvalues --- 0.16861 0.16937 0.18119 0.18526 0.20122 Eigenvalues --- 0.22058 0.22991 0.24837 0.27370 0.31465 Eigenvalues --- 0.32854 0.33532 0.34074 0.34479 0.34535 Eigenvalues --- 0.34788 0.34849 0.34896 0.35059 0.35130 Eigenvalues --- 0.35432 0.35773 0.35878 0.35984 0.36790 Eigenvalues --- 0.38619 0.40199 0.41318 0.43342 0.48171 Eigenvalues --- 0.49877 0.54273 0.78965 1.33322 Eigenvalue 1 is 5.94D-06 Eigenvector: R3 D44 D43 D45 A31 1 -0.60909 0.31212 0.30735 0.30649 -0.24386 D17 D41 D40 D42 D13 1 0.17202 0.17042 0.16566 0.16480 0.15952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.74269338D-04. 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: 0.36512 0.00000 0.00000 0.23335 0.00000 En-DIIS coefs: 0.00000 0.40154 0.00000 Iteration 1 RMS(Cart)= 0.03516846 RMS(Int)= 0.00063367 Iteration 2 RMS(Cart)= 0.00108099 RMS(Int)= 0.00005772 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00005771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61735 -0.00105 -0.00040 0.00000 -0.00039 2.61696 R2 2.65327 -0.00017 -0.00197 0.00000 -0.00195 2.65132 R3 5.66814 0.00006 0.07205 0.00000 0.07205 5.74020 R4 2.04851 -0.00011 -0.00063 0.00000 -0.00063 2.04788 R5 2.64751 0.00027 0.00020 0.00000 0.00020 2.64772 R6 2.04552 0.00007 0.00027 0.00000 0.00027 2.04579 R7 2.64925 0.00031 -0.00032 0.00000 -0.00034 2.64891 R8 2.55485 -0.00082 -0.00076 0.00000 -0.00076 2.55409 R9 2.62533 0.00013 0.00173 0.00000 0.00171 2.62704 R10 2.04081 0.00039 0.00081 0.00000 0.00081 2.04162 R11 2.63285 0.00033 -0.00010 0.00000 -0.00011 2.63274 R12 2.04720 -0.00002 -0.00010 0.00000 -0.00010 2.04710 R13 2.04667 0.00009 0.00045 0.00000 0.00045 2.04712 R14 2.70627 -0.00038 -0.00259 0.00000 -0.00259 2.70368 R15 2.05324 -0.00001 0.00022 0.00000 0.00022 2.05346 R16 2.06460 -0.00017 0.00030 0.00000 0.00030 2.06489 R17 2.06326 -0.00006 0.00047 0.00000 0.00047 2.06373 R18 2.11835 0.00085 -0.00087 0.00000 -0.00087 2.11748 R19 2.72445 -0.00032 -0.00607 0.00000 -0.00607 2.71838 R20 2.92159 0.00145 0.00625 0.00000 0.00625 2.92783 R21 2.07057 -0.00082 -0.00039 0.00000 -0.00039 2.07019 R22 2.06614 -0.00008 0.00050 0.00000 0.00050 2.06664 R23 2.05549 0.00026 0.00089 0.00000 0.00089 2.05638 R24 2.05575 -0.00016 -0.00059 0.00000 -0.00059 2.05516 R25 2.05885 -0.00018 -0.00107 0.00000 -0.00107 2.05778 A1 2.10349 0.00015 0.00108 0.00000 0.00101 2.10450 A2 1.69594 -0.00023 -0.02700 0.00000 -0.02693 1.66901 A3 2.08303 0.00008 0.00093 0.00000 0.00101 2.08405 A4 1.24131 -0.00056 0.02599 0.00000 0.02593 1.26725 A5 2.09572 -0.00020 -0.00172 0.00000 -0.00171 2.09400 A6 1.81346 0.00028 -0.00504 0.00000 -0.00502 1.80844 A7 2.09324 0.00021 -0.00011 0.00000 -0.00006 2.09317 A8 2.11654 -0.00011 0.00002 0.00000 -0.00000 2.11654 A9 2.07340 -0.00010 0.00008 0.00000 0.00006 2.07346 A10 2.09137 -0.00008 -0.00031 0.00000 -0.00030 2.09107 A11 2.02155 -0.00024 -0.00035 0.00000 -0.00035 2.02120 A12 2.17022 0.00032 0.00069 0.00000 0.00068 2.17090 A13 2.08928 -0.00023 -0.00010 0.00000 -0.00011 2.08917 A14 2.10868 0.00009 -0.00119 0.00000 -0.00118 2.10750 A15 2.08517 0.00014 0.00128 0.00000 0.00129 2.08646 A16 2.10804 -0.00005 -0.00014 0.00000 -0.00013 2.10791 A17 2.07943 0.00011 0.00170 0.00000 0.00170 2.08113 A18 2.09571 -0.00006 -0.00157 0.00000 -0.00157 2.09414 A19 2.08037 0.00000 -0.00024 0.00000 -0.00020 2.08017 A20 2.09720 0.00017 0.00228 0.00000 0.00227 2.09946 A21 2.10248 -0.00016 -0.00155 0.00000 -0.00156 2.10091 A22 2.07688 0.00027 -0.00082 0.00000 -0.00082 2.07606 A23 1.84264 -0.00005 0.00172 0.00000 0.00172 1.84435 A24 1.93716 -0.00025 0.00069 0.00000 0.00069 1.93785 A25 1.93736 0.00006 0.00094 0.00000 0.00094 1.93831 A26 1.91137 0.00023 0.00021 0.00000 0.00021 1.91158 A27 1.91323 -0.00005 -0.00128 0.00000 -0.00128 1.91195 A28 1.92049 0.00006 -0.00216 0.00000 -0.00216 1.91833 A29 1.65151 0.00059 0.00122 0.00000 0.00112 1.65263 A30 1.72649 0.00038 -0.02624 0.00000 -0.02634 1.70015 A31 2.89399 -0.00101 0.02408 0.00000 0.02419 2.91818 A32 1.93590 -0.00003 -0.00471 0.00000 -0.00471 1.93119 A33 1.86092 -0.00077 -0.01020 0.00000 -0.01021 1.85071 A34 1.85649 0.00027 0.00578 0.00000 0.00577 1.86226 A35 1.96244 0.00072 0.00497 0.00000 0.00500 1.96744 A36 1.96341 -0.00001 0.00458 0.00000 0.00458 1.96799 A37 1.87844 -0.00025 -0.00112 0.00000 -0.00112 1.87732 A38 1.93466 0.00068 0.00205 0.00000 0.00205 1.93671 A39 1.93958 0.00057 -0.00166 0.00000 -0.00166 1.93792 A40 1.85721 0.00004 0.00126 0.00000 0.00126 1.85847 A41 1.92091 -0.00063 -0.00181 0.00000 -0.00182 1.91910 A42 1.90490 -0.00034 -0.00027 0.00000 -0.00027 1.90463 A43 1.90510 -0.00033 0.00055 0.00000 0.00055 1.90565 D1 -0.01283 0.00045 0.00761 0.00000 0.00760 -0.00523 D2 3.12559 0.00041 0.00573 0.00000 0.00571 3.13130 D3 1.24867 -0.00035 0.02196 0.00000 0.02199 1.27066 D4 -1.89610 -0.00039 0.02007 0.00000 0.02010 -1.87599 D5 -3.10766 -0.00015 -0.00086 0.00000 -0.00086 -3.10852 D6 0.03076 -0.00018 -0.00275 0.00000 -0.00275 0.02801 D7 -0.01622 -0.00029 -0.00135 0.00000 -0.00135 -0.01757 D8 -3.07319 -0.00035 -0.00831 0.00000 -0.00831 -3.08149 D9 -1.53854 0.00039 0.01594 0.00000 0.01595 -1.52258 D10 1.68768 0.00033 0.00898 0.00000 0.00899 1.69668 D11 3.07827 0.00031 0.00723 0.00000 0.00723 3.08550 D12 0.02130 0.00025 0.00027 0.00000 0.00027 0.02158 D13 -0.33296 0.00017 -0.03961 0.00000 -0.03950 -0.37245 D14 2.73479 -0.00013 -0.03835 0.00000 -0.03868 2.69611 D15 1.75906 0.00043 -0.03184 0.00000 -0.03155 1.72751 D16 -1.45639 0.00013 -0.03058 0.00000 -0.03073 -1.48711 D17 -2.47424 0.00008 -0.02967 0.00000 -0.02941 -2.50365 D18 0.59350 -0.00021 -0.02841 0.00000 -0.02859 0.56491 D19 0.02452 -0.00030 -0.00731 0.00000 -0.00730 0.01722 D20 -3.12678 -0.00015 -0.00315 0.00000 -0.00314 -3.12992 D21 -3.11398 -0.00027 -0.00547 0.00000 -0.00546 -3.11944 D22 0.01791 -0.00012 -0.00130 0.00000 -0.00130 0.01661 D23 -0.00705 0.00001 0.00075 0.00000 0.00075 -0.00629 D24 3.12393 0.00010 0.00058 0.00000 0.00058 3.12451 D25 -3.13806 -0.00015 -0.00378 0.00000 -0.00378 3.14135 D26 -0.00708 -0.00006 -0.00395 0.00000 -0.00395 -0.01103 D27 3.13157 0.00027 0.00771 0.00000 0.00771 3.13928 D28 -0.02022 0.00043 0.01208 0.00000 0.01208 -0.00814 D29 -0.02241 0.00015 0.00557 0.00000 0.00557 -0.01684 D30 3.12198 0.00008 -0.00028 0.00000 -0.00028 3.12171 D31 3.12966 0.00007 0.00576 0.00000 0.00576 3.13542 D32 -0.00913 -0.00001 -0.00009 0.00000 -0.00009 -0.00922 D33 0.03397 -0.00001 -0.00530 0.00000 -0.00529 0.02867 D34 3.09067 0.00007 0.00185 0.00000 0.00186 3.09253 D35 -3.11045 0.00007 0.00060 0.00000 0.00060 -3.10985 D36 -0.05375 0.00014 0.00775 0.00000 0.00775 -0.04599 D37 3.13844 0.00004 0.00184 0.00000 0.00184 3.14027 D38 -1.07516 0.00016 0.00347 0.00000 0.00347 -1.07170 D39 1.06652 0.00010 0.00185 0.00000 0.00185 1.06837 D40 -2.90188 -0.00017 -0.00621 0.00000 -0.00625 -2.90812 D41 -0.75995 0.00020 -0.00936 0.00000 -0.00943 -0.76938 D42 1.24105 -0.00031 -0.01272 0.00000 -0.01276 1.22829 D43 -0.06505 -0.00014 -0.03597 0.00000 -0.03591 -0.10096 D44 2.07687 0.00023 -0.03913 0.00000 -0.03909 2.03778 D45 -2.20531 -0.00028 -0.04248 0.00000 -0.04243 -2.24774 D46 -1.10378 -0.00029 0.00844 0.00000 0.00844 -1.09534 D47 1.03825 -0.00022 0.00639 0.00000 0.00639 1.04464 D48 3.11029 -0.00027 0.00689 0.00000 0.00690 3.11719 D49 3.09744 0.00023 0.02132 0.00000 0.02131 3.11875 D50 -1.04372 0.00030 0.01927 0.00000 0.01926 -1.02446 D51 1.02833 0.00025 0.01977 0.00000 0.01977 1.04809 D52 0.97320 0.00003 0.01560 0.00000 0.01560 0.98881 D53 3.11523 0.00010 0.01355 0.00000 0.01355 3.12878 D54 -1.09591 0.00004 0.01406 0.00000 0.01406 -1.08185 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.123440 0.001800 NO RMS Displacement 0.036026 0.001200 NO Predicted change in Energy=-1.866469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253052 1.141214 -0.152870 2 6 0 0.277408 1.054933 1.229063 3 6 0 1.315081 0.363623 1.868155 4 6 0 2.336213 -0.220551 1.105973 5 6 0 2.307261 -0.115704 -0.279934 6 6 0 1.263878 0.546650 -0.923059 7 1 0 1.270785 0.664030 -1.999946 8 1 0 3.109919 -0.553913 -0.860626 9 1 0 3.151932 -0.743565 1.583755 10 8 0 1.249145 0.319490 3.217392 11 6 0 2.273272 -0.371941 3.938545 12 1 0 2.011554 -0.272002 4.988456 13 1 0 2.297602 -1.430168 3.667352 14 1 0 3.251474 0.080055 3.761195 15 1 0 -0.491585 1.517496 1.834598 16 6 0 -0.543448 -1.752943 -0.618006 17 8 0 -0.183794 -2.108743 0.381808 18 6 0 -1.174738 -1.568354 -1.897341 19 6 0 -2.000219 -2.820837 -2.285067 20 1 0 -1.357796 -3.692521 -2.392820 21 1 0 -2.776002 -3.020148 -1.549411 22 1 0 -2.465235 -2.599524 -3.244518 23 1 0 -1.791149 -0.667606 -1.803519 24 1 0 -0.377069 -1.349311 -2.612705 25 1 0 -0.536370 1.704046 -0.637041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384837 0.000000 3 C 2.411865 1.401112 0.000000 4 C 2.789023 2.425012 1.401745 0.000000 5 C 2.411590 2.787071 2.414220 1.390169 0.000000 6 C 1.403021 2.421384 2.797676 2.419808 1.393188 7 H 2.162215 3.400897 3.880001 3.400641 2.154231 8 H 3.396478 3.870181 3.392574 2.139454 1.083277 9 H 3.869336 3.409295 2.163509 1.080379 2.140330 10 O 3.609168 2.332081 1.351568 2.435457 3.679714 11 C 4.807349 3.655234 2.397019 2.837313 4.226391 12 H 5.614512 4.347535 3.259659 3.896373 5.278997 13 H 5.038480 4.025191 2.723994 2.832900 4.160405 14 H 5.043461 4.025810 2.722798 2.824583 4.154586 15 H 2.155482 1.082584 2.143966 3.398255 3.869384 16 C 3.037582 3.459716 3.756990 3.689550 3.304752 17 O 3.322489 3.307476 3.250915 3.231117 3.258138 18 C 3.524702 4.331832 4.910264 4.812821 4.104938 19 C 5.032031 5.705987 6.195260 6.088126 5.467420 20 H 5.565716 6.191143 6.461616 6.159694 5.539905 21 H 5.333144 5.800821 6.314002 6.404963 5.990570 22 H 5.562418 6.394535 7.015016 6.902187 6.142869 23 H 3.189864 4.054951 4.918667 5.069528 4.407139 24 H 3.556762 4.579073 5.086808 4.739680 3.764204 25 H 1.083692 2.136803 3.391255 3.872196 3.394887 6 7 8 9 10 6 C 0.000000 7 H 1.083288 0.000000 8 H 2.150117 2.482711 0.000000 9 H 3.393158 4.285202 2.452087 0.000000 10 O 4.146704 5.228747 4.566787 2.723868 0.000000 11 C 5.049543 6.110966 4.874950 2.540706 1.430726 12 H 6.014584 7.089617 5.957989 3.621440 2.016879 13 H 5.103750 6.128482 4.682976 2.354290 2.088787 14 H 5.109842 6.120042 4.667246 2.330130 2.088630 15 H 3.410112 4.305587 4.952353 4.295409 2.525366 16 C 2.940682 3.323094 3.852743 4.418420 4.713666 17 O 3.293864 3.934059 3.848335 3.799402 3.998771 18 C 3.371841 3.312800 4.523511 5.614123 5.966545 19 C 4.883580 4.788011 5.769010 6.769601 7.120187 20 H 5.196531 5.103266 5.670887 6.696800 7.373388 21 H 5.425403 5.491142 6.418786 7.080958 7.076539 22 H 5.403135 5.114449 6.399203 7.636057 8.004595 23 H 3.403353 3.344738 4.992238 5.992783 5.952083 24 H 3.023620 2.672908 3.982653 5.516435 6.278495 25 H 2.159228 2.490974 4.294624 4.952405 4.467853 11 12 13 14 15 11 C 0.000000 12 H 1.086645 0.000000 13 H 1.092694 1.780024 0.000000 14 H 1.092077 1.779751 1.788701 0.000000 15 H 3.954870 4.406226 4.452782 4.448427 0.000000 16 C 5.532019 6.336690 5.151703 6.077723 4.088242 17 O 4.658759 5.423503 4.172840 5.292652 3.918538 18 C 6.883149 7.697220 6.560644 7.370728 4.890454 19 C 7.936823 8.688787 7.472383 8.517789 6.169987 20 H 8.018546 8.805436 7.430064 8.564438 6.765032 21 H 7.913648 8.556676 7.448766 8.610706 6.104121 22 H 8.888867 9.656131 8.475019 9.430849 6.829536 23 H 7.041182 7.794099 6.872395 7.546727 4.438405 24 H 7.134314 8.040135 6.826384 7.472350 5.292466 25 H 5.756718 6.484050 6.031790 6.027404 2.479074 16 17 18 19 20 16 C 0.000000 17 O 1.120523 0.000000 18 C 1.438505 2.543327 0.000000 19 C 2.457981 3.304345 1.549343 0.000000 20 H 2.752288 3.403702 2.188857 1.088187 0.000000 21 H 2.730865 3.358542 2.189249 1.087545 1.781778 22 H 3.362815 4.312316 2.131567 1.088929 1.773824 23 H 2.034737 3.071827 1.095496 2.216303 3.112102 24 H 2.041917 3.095351 1.093618 2.215254 2.549668 25 H 3.457048 3.962287 3.564333 5.033230 5.734146 21 22 23 24 25 21 H 0.000000 22 H 1.773947 0.000000 23 H 2.562998 2.502634 0.000000 24 H 3.110815 2.514489 1.766104 0.000000 25 H 5.307200 5.388893 2.925726 3.640277 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.045251 1.517756 0.987930 2 6 0 1.000142 0.671257 1.317122 3 6 0 1.788791 0.108040 0.305226 4 6 0 1.528803 0.420639 -1.036257 5 6 0 0.484634 1.282049 -1.352888 6 6 0 -0.320579 1.823805 -0.353336 7 1 0 -1.103482 2.529627 -0.603120 8 1 0 0.302023 1.533171 -2.390712 9 1 0 2.137194 0.007437 -1.827675 10 8 0 2.776697 -0.716190 0.719256 11 6 0 3.621336 -1.330588 -0.258535 12 1 0 4.327783 -1.936192 0.302689 13 1 0 3.043348 -1.971015 -0.929180 14 1 0 4.162999 -0.579138 -0.836944 15 1 0 1.228391 0.435009 2.348663 16 6 0 -1.867488 -0.662727 -0.085311 17 8 0 -1.037006 -1.390283 -0.276452 18 6 0 -3.117947 0.009124 0.147640 19 6 0 -4.303164 -0.979155 0.009694 20 1 0 -4.362594 -1.377152 -1.001354 21 1 0 -4.217287 -1.793943 0.724887 22 1 0 -5.206602 -0.409768 0.222685 23 1 0 -3.045054 0.445294 1.149915 24 1 0 -3.169559 0.834176 -0.568339 25 1 0 -0.630341 1.973076 1.778337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6685575 0.5042911 0.4604046 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.1689162869 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.00D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999910 -0.013038 0.002024 0.002327 Ang= -1.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11713728. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1442 234. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 269 223. Error on total polarization charges = 0.01777 SCF Done: E(RB3LYP) = -539.266621453 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0043 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 0.000306865 0.000744454 0.000571200 2 6 0.000040320 -0.000354504 -0.000616443 3 6 0.000063231 0.000179331 -0.000100591 4 6 -0.000129745 -0.000062884 0.000041291 5 6 -0.000331275 0.000066570 -0.000104123 6 6 -0.000248454 -0.000291383 -0.000142178 7 1 0.000075791 0.000025055 -0.000003856 8 1 0.000029189 -0.000056707 0.000072131 9 1 0.000111334 -0.000066026 -0.000095172 10 8 -0.000078795 -0.000198141 0.000258903 11 6 0.000498107 -0.000157516 0.000274663 12 1 -0.000094637 0.000105099 -0.000098143 13 1 -0.000127262 0.000149484 -0.000070180 14 1 -0.000140440 0.000121720 0.000007780 15 1 -0.000029856 -0.000004464 0.000025012 16 6 0.001182714 0.000492480 0.000250272 17 8 -0.000396765 -0.000042465 -0.000338029 18 6 -0.000403846 -0.000394850 -0.000262024 19 6 0.000403555 0.000051946 0.000239015 20 1 -0.000087202 0.000065963 -0.000022963 21 1 -0.000190829 -0.000307143 -0.000104654 22 1 -0.000061424 -0.000006355 -0.000059657 23 1 0.000048297 -0.000043632 0.000178633 24 1 -0.000180688 0.000035047 0.000169558 25 1 -0.000258186 -0.000051079 -0.000070446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182714 RMS 0.000267744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582404 RMS 0.000191294 Search for a local minimum. Step number 49 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 32 34 33 37 40 39 41 42 43 44 45 46 47 48 49 DE= -4.91D-05 DEPred=-1.87D-05 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 8.4090D-02 4.6263D-01 Trust test= 2.63D+00 RLast= 1.54D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 ITU= -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 ITU= 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00124 0.00326 0.00432 0.00672 Eigenvalues --- 0.01022 0.01389 0.01484 0.01753 0.01875 Eigenvalues --- 0.02065 0.02253 0.02408 0.02702 0.02927 Eigenvalues --- 0.03990 0.04062 0.04816 0.05491 0.05600 Eigenvalues --- 0.06155 0.06435 0.09049 0.09695 0.10236 Eigenvalues --- 0.10375 0.12199 0.14114 0.15195 0.15560 Eigenvalues --- 0.15979 0.16010 0.16106 0.16139 0.16384 Eigenvalues --- 0.16609 0.16764 0.17128 0.18275 0.20061 Eigenvalues --- 0.22064 0.23144 0.24982 0.26213 0.28946 Eigenvalues --- 0.31228 0.32702 0.33526 0.34346 0.34418 Eigenvalues --- 0.34782 0.34835 0.34882 0.35014 0.35114 Eigenvalues --- 0.35165 0.35716 0.35779 0.35910 0.36443 Eigenvalues --- 0.38387 0.39525 0.42199 0.42653 0.44713 Eigenvalues --- 0.51076 0.57063 0.79575 1.34148 Eigenvalue 1 is 6.11D-07 Eigenvector: R3 D44 D43 D45 A31 1 -0.64773 0.28358 0.27859 0.27617 -0.20723 D13 D15 D14 A30 D17 1 0.17957 0.15263 0.15217 0.15109 0.14935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.70383681D-04. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: -0.85209 1.02349 0.18998 0.00159 1.28313 RFO-DIIS coefs: -0.38609 -0.26000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02925247 RMS(Int)= 0.00035719 Iteration 2 RMS(Cart)= 0.00047030 RMS(Int)= 0.00004113 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61696 -0.00040 -0.00011 -0.00154 -0.00162 2.61534 R2 2.65132 0.00002 0.00031 0.00095 0.00128 2.65260 R3 5.74020 -0.00011 -0.06017 -0.00382 -0.06399 5.67621 R4 2.04788 0.00018 0.00099 -0.00041 0.00058 2.04846 R5 2.64772 -0.00002 -0.00100 0.00145 0.00046 2.64818 R6 2.04579 0.00002 0.00004 -0.00016 -0.00011 2.04567 R7 2.64891 0.00000 0.00056 0.00029 0.00083 2.64975 R8 2.55409 0.00043 -0.00058 -0.00050 -0.00108 2.55301 R9 2.62704 0.00012 -0.00062 -0.00047 -0.00112 2.62592 R10 2.04162 0.00009 -0.00074 0.00076 0.00001 2.04163 R11 2.63274 0.00001 -0.00055 0.00099 0.00043 2.63317 R12 2.04710 0.00002 -0.00009 0.00019 0.00009 2.04719 R13 2.04712 0.00000 -0.00042 -0.00009 -0.00051 2.04661 R14 2.70368 0.00004 0.00057 0.00124 0.00181 2.70549 R15 2.05346 -0.00005 0.00017 -0.00043 -0.00026 2.05320 R16 2.06489 -0.00012 -0.00056 -0.00043 -0.00099 2.06390 R17 2.06373 -0.00010 -0.00028 -0.00027 -0.00056 2.06317 R18 2.11748 -0.00043 0.00026 0.00079 0.00105 2.11853 R19 2.71838 0.00011 0.00607 -0.00003 0.00604 2.72442 R20 2.92783 0.00006 -0.00087 -0.00136 -0.00223 2.92561 R21 2.07019 -0.00003 -0.00021 -0.00083 -0.00104 2.06915 R22 2.06664 -0.00023 -0.00030 -0.00084 -0.00114 2.06550 R23 2.05638 -0.00014 -0.00135 0.00085 -0.00050 2.05588 R24 2.05516 0.00012 0.00112 -0.00074 0.00038 2.05554 R25 2.05778 0.00010 0.00077 -0.00014 0.00064 2.05841 A1 2.10450 -0.00003 0.00018 -0.00092 -0.00080 2.10370 A2 1.66901 0.00005 0.00320 0.00803 0.01131 1.68032 A3 2.08405 -0.00008 -0.00075 0.00204 0.00140 2.08545 A4 1.26725 -0.00058 -0.00440 -0.01772 -0.02220 1.24505 A5 2.09400 0.00012 0.00081 -0.00108 -0.00030 2.09370 A6 1.80844 0.00027 -0.00659 0.00748 0.00094 1.80938 A7 2.09317 0.00036 0.00049 0.00063 0.00119 2.09436 A8 2.11654 -0.00018 0.00015 -0.00075 -0.00064 2.11590 A9 2.07346 -0.00018 -0.00063 0.00009 -0.00058 2.07288 A10 2.09107 -0.00023 -0.00059 0.00003 -0.00054 2.09053 A11 2.02120 -0.00018 -0.00141 0.00084 -0.00059 2.02060 A12 2.17090 0.00041 0.00202 -0.00087 0.00113 2.17204 A13 2.08917 -0.00008 -0.00010 -0.00018 -0.00029 2.08888 A14 2.10750 0.00017 0.00106 0.00004 0.00109 2.10860 A15 2.08646 -0.00009 -0.00089 0.00010 -0.00080 2.08566 A16 2.10791 0.00018 0.00088 -0.00034 0.00055 2.10846 A17 2.08113 -0.00022 -0.00114 -0.00074 -0.00188 2.07925 A18 2.09414 0.00004 0.00025 0.00108 0.00133 2.09547 A19 2.08017 -0.00018 -0.00100 0.00079 -0.00016 2.08002 A20 2.09946 0.00018 -0.00004 -0.00173 -0.00178 2.09768 A21 2.10091 0.00000 0.00100 0.00050 0.00148 2.10239 A22 2.07606 0.00058 0.00222 0.00028 0.00250 2.07856 A23 1.84435 -0.00023 -0.00090 -0.00146 -0.00237 1.84199 A24 1.93785 -0.00018 -0.00132 -0.00065 -0.00197 1.93588 A25 1.93831 -0.00007 -0.00023 -0.00103 -0.00126 1.93704 A26 1.91158 0.00015 -0.00027 0.00158 0.00131 1.91289 A27 1.91195 0.00009 0.00057 0.00080 0.00136 1.91332 A28 1.91833 0.00022 0.00205 0.00075 0.00279 1.92113 A29 1.65263 0.00010 0.01325 -0.00146 0.01174 1.66437 A30 1.70015 0.00045 0.00923 0.00355 0.01273 1.71289 A31 2.91818 -0.00057 -0.02234 -0.00242 -0.02469 2.89349 A32 1.93119 0.00031 0.00356 0.00149 0.00503 1.93623 A33 1.85071 -0.00025 0.00155 -0.00173 -0.00021 1.85050 A34 1.86226 -0.00008 -0.00108 -0.00013 -0.00122 1.86104 A35 1.96744 0.00009 -0.00472 0.00490 0.00021 1.96765 A36 1.96799 -0.00013 0.00102 -0.00426 -0.00323 1.96476 A37 1.87732 0.00003 -0.00021 -0.00041 -0.00061 1.87671 A38 1.93671 -0.00001 0.00149 -0.00016 0.00132 1.93803 A39 1.93792 0.00050 0.00469 0.00135 0.00604 1.94396 A40 1.85847 -0.00009 -0.00117 -0.00068 -0.00186 1.85662 A41 1.91910 -0.00020 0.00023 -0.00098 -0.00077 1.91833 A42 1.90463 -0.00002 -0.00278 0.00053 -0.00225 1.90238 A43 1.90565 -0.00018 -0.00271 -0.00005 -0.00275 1.90290 D1 -0.00523 0.00021 0.00164 0.00363 0.00525 0.00002 D2 3.13130 0.00022 0.00350 -0.00234 0.00114 3.13245 D3 1.27066 -0.00043 -0.00174 -0.01220 -0.01390 1.25677 D4 -1.87599 -0.00042 0.00013 -0.01817 -0.01800 -1.89399 D5 -3.10852 -0.00010 -0.00749 0.00234 -0.00517 -3.11368 D6 0.02801 -0.00009 -0.00563 -0.00362 -0.00927 0.01874 D7 -0.01757 -0.00011 -0.00258 -0.00234 -0.00491 -0.02248 D8 -3.08149 -0.00015 -0.00258 0.00410 0.00153 -3.07997 D9 -1.52258 0.00018 -0.00382 -0.00155 -0.00536 -1.52794 D10 1.69668 0.00013 -0.00382 0.00489 0.00108 1.69776 D11 3.08550 0.00020 0.00659 -0.00098 0.00559 3.09110 D12 0.02158 0.00016 0.00659 0.00546 0.01203 0.03361 D13 -0.37245 -0.00005 0.00376 0.00059 0.00433 -0.36813 D14 2.69611 -0.00020 0.00061 -0.00078 -0.00043 2.69568 D15 1.72751 -0.00006 0.00286 -0.00160 0.00145 1.72896 D16 -1.48711 -0.00021 -0.00029 -0.00297 -0.00331 -1.49042 D17 -2.50365 -0.00005 0.00478 -0.00638 -0.00141 -2.50506 D18 0.56491 -0.00021 0.00163 -0.00775 -0.00616 0.55875 D19 0.01722 -0.00017 -0.00060 -0.00353 -0.00413 0.01308 D20 -3.12992 -0.00008 0.00137 -0.00471 -0.00334 -3.13326 D21 -3.11944 -0.00019 -0.00243 0.00229 -0.00013 -3.11957 D22 0.01661 -0.00009 -0.00045 0.00111 0.00066 0.01727 D23 -0.00629 0.00004 0.00056 0.00217 0.00274 -0.00356 D24 3.12451 0.00010 0.00461 -0.00195 0.00266 3.12717 D25 3.14135 -0.00007 -0.00158 0.00345 0.00187 -3.13996 D26 -0.01103 -0.00001 0.00247 -0.00067 0.00180 -0.00923 D27 3.13928 0.00012 -0.00089 0.00384 0.00295 -3.14096 D28 -0.00814 0.00022 0.00118 0.00260 0.00378 -0.00437 D29 -0.01684 0.00006 -0.00157 -0.00089 -0.00246 -0.01930 D30 3.12171 0.00007 0.00217 -0.00062 0.00155 3.12325 D31 3.13542 0.00000 -0.00557 0.00318 -0.00240 3.13302 D32 -0.00922 0.00001 -0.00184 0.00345 0.00161 -0.00761 D33 0.02867 -0.00003 0.00255 0.00097 0.00352 0.03219 D34 3.09253 0.00002 0.00249 -0.00558 -0.00309 3.08945 D35 -3.10985 -0.00004 -0.00122 0.00070 -0.00052 -3.11037 D36 -0.04599 0.00001 -0.00128 -0.00584 -0.00712 -0.05311 D37 3.14027 0.00002 0.00169 -0.00508 -0.00339 3.13688 D38 -1.07170 -0.00003 0.00014 -0.00440 -0.00426 -1.07596 D39 1.06837 0.00009 0.00167 -0.00462 -0.00295 1.06542 D40 -2.90812 -0.00023 -0.02642 -0.00391 -0.03035 -2.93847 D41 -0.76938 -0.00010 -0.02906 0.00182 -0.02728 -0.79667 D42 1.22829 -0.00022 -0.02910 0.00050 -0.02863 1.19967 D43 -0.10096 -0.00009 -0.00970 -0.00677 -0.01643 -0.11739 D44 2.03778 0.00005 -0.01234 -0.00103 -0.01336 2.02441 D45 -2.24774 -0.00007 -0.01239 -0.00235 -0.01471 -2.26244 D46 -1.09534 -0.00009 -0.00876 0.00869 -0.00006 -1.09540 D47 1.04464 0.00000 -0.00413 0.00827 0.00415 1.04879 D48 3.11719 -0.00000 -0.00552 0.00855 0.00303 3.12022 D49 3.11875 -0.00004 -0.01003 0.00665 -0.00339 3.11536 D50 -1.02446 0.00005 -0.00539 0.00623 0.00083 -1.02363 D51 1.04809 0.00004 -0.00678 0.00651 -0.00029 1.04780 D52 0.98881 -0.00005 -0.00702 0.00672 -0.00030 0.98851 D53 3.12878 0.00004 -0.00239 0.00629 0.00392 3.13270 D54 -1.08185 0.00003 -0.00378 0.00657 0.00280 -1.07905 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.106710 0.001800 NO RMS Displacement 0.029511 0.001200 NO Predicted change in Energy=-2.204637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247552 1.140387 -0.147065 2 6 0 0.282629 1.063027 1.234304 3 6 0 1.316418 0.363080 1.870818 4 6 0 2.321511 -0.243791 1.104254 5 6 0 2.281544 -0.149484 -0.281542 6 6 0 1.241660 0.521934 -0.921419 7 1 0 1.241046 0.633693 -1.998656 8 1 0 3.071876 -0.607040 -0.864307 9 1 0 3.133466 -0.776214 1.578054 10 8 0 1.261697 0.333487 3.220380 11 6 0 2.283251 -0.361756 3.943418 12 1 0 2.029474 -0.242347 4.993103 13 1 0 2.289247 -1.423233 3.686381 14 1 0 3.264907 0.075825 3.751417 15 1 0 -0.473403 1.542713 1.842724 16 6 0 -0.540094 -1.720012 -0.616181 17 8 0 -0.183416 -2.091533 0.379596 18 6 0 -1.183305 -1.547581 -1.894869 19 6 0 -1.969262 -2.820013 -2.294869 20 1 0 -1.301327 -3.670516 -2.413543 21 1 0 -2.741751 -3.054521 -1.565859 22 1 0 -2.439499 -2.602046 -3.252922 23 1 0 -1.826471 -0.667264 -1.793454 24 1 0 -0.395348 -1.298892 -2.610380 25 1 0 -0.541231 1.705800 -0.629954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383978 0.000000 3 C 2.412164 1.401355 0.000000 4 C 2.789813 2.425227 1.402186 0.000000 5 C 2.412256 2.786330 2.413886 1.389576 0.000000 6 C 1.403695 2.420675 2.797751 2.419868 1.393415 7 H 2.161518 3.399253 3.879658 3.400799 2.155106 8 H 3.397756 3.869521 3.391707 2.137809 1.083326 9 H 3.870129 3.410021 2.164571 1.080385 2.139313 10 O 3.608221 2.331373 1.350995 2.436071 3.679240 11 C 4.809632 3.656746 2.399130 2.841872 4.230290 12 H 5.613246 4.345577 3.259395 3.899800 5.281481 13 H 5.043409 4.027491 2.726459 2.838927 4.167362 14 H 5.043401 4.025470 2.723193 2.828361 4.157226 15 H 2.154275 1.082524 2.143778 3.398306 3.868562 16 C 3.003721 3.441871 3.737790 3.650740 3.246564 17 O 3.302789 3.301360 3.240119 3.195925 3.206975 18 C 3.511031 4.330815 4.907101 4.793572 4.069727 19 C 5.021165 5.709998 6.187142 6.049932 5.408748 20 H 5.539020 6.182405 6.440360 6.102646 5.457111 21 H 5.342861 5.825975 6.321351 6.377015 5.943248 22 H 5.556293 6.401401 7.010820 6.871212 6.093636 23 H 3.206208 4.075479 4.936218 5.077577 4.407920 24 H 3.525808 4.562884 5.076754 4.721553 3.729661 25 H 1.083998 2.137139 3.392288 3.873458 3.395811 6 7 8 9 10 6 C 0.000000 7 H 1.083019 0.000000 8 H 2.151170 2.485579 0.000000 9 H 3.392858 4.285084 2.448987 0.000000 10 O 4.146132 5.227703 4.565742 2.726204 0.000000 11 C 5.052966 6.114357 4.878147 2.547468 1.431684 12 H 6.015509 7.090399 5.960609 3.628550 2.015841 13 H 5.110082 6.135904 4.689077 2.361437 2.087841 14 H 5.111550 6.121321 4.669955 2.338110 2.088358 15 H 3.409387 4.303702 4.951612 4.296159 2.524032 16 C 2.879955 3.259390 3.787691 4.381833 4.709831 17 O 3.248645 3.887420 3.787868 3.764050 4.004888 18 C 3.333310 3.262852 4.478085 5.593810 5.973459 19 C 4.833735 4.724606 5.688306 6.724171 7.127526 20 H 5.125413 5.016175 5.559670 6.631532 7.371718 21 H 5.392022 5.445448 6.346700 7.042233 7.100301 22 H 5.361538 5.058616 6.329359 7.598022 8.013728 23 H 3.404125 3.338302 4.986055 5.998326 5.973007 24 H 2.974524 2.605163 3.943231 5.501700 6.277596 25 H 2.159905 2.489833 4.296358 4.953695 4.467535 11 12 13 14 15 11 C 0.000000 12 H 1.086508 0.000000 13 H 1.092171 1.780308 0.000000 14 H 1.091784 1.780256 1.789782 0.000000 15 H 3.954626 4.401787 4.452881 4.446329 0.000000 16 C 5.532276 6.344307 5.158031 6.064567 4.086078 17 O 4.666627 5.440664 4.182764 5.287491 3.928433 18 C 6.892662 7.711662 6.574529 7.369029 4.901375 19 C 7.939970 8.703378 7.474037 8.505291 6.196019 20 H 8.012993 8.815043 7.426411 8.537699 6.780784 21 H 7.928036 8.584456 7.453728 8.611181 6.156168 22 H 8.894413 9.671444 8.479656 9.421890 6.856396 23 H 7.063629 7.817047 6.894868 7.564384 4.465039 24 H 7.141806 8.050404 6.846292 7.467247 5.283081 25 H 5.759186 6.482482 6.035992 6.028261 2.478979 16 17 18 19 20 16 C 0.000000 17 O 1.121079 0.000000 18 C 1.441699 2.543393 0.000000 19 C 2.463842 3.297376 1.548164 0.000000 20 H 2.759430 3.397725 2.188562 1.087922 0.000000 21 H 2.744102 3.355177 2.192685 1.087744 1.781246 22 H 3.367214 4.306474 2.129373 1.089266 1.772462 23 H 2.036914 3.074137 1.094946 2.214980 3.111240 24 H 2.043312 3.100508 1.093014 2.211462 2.546399 25 H 3.425840 3.945499 3.549191 5.029334 5.715217 21 22 23 24 25 21 H 0.000000 22 H 1.772645 0.000000 23 H 2.566814 2.499847 0.000000 24 H 3.111087 2.507912 1.764777 0.000000 25 H 5.327181 5.388962 2.938878 3.601602 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.049931 1.531451 0.960123 2 6 0 1.008482 0.707310 1.300638 3 6 0 1.790486 0.120271 0.296820 4 6 0 1.506272 0.383591 -1.050774 5 6 0 0.447956 1.221824 -1.379795 6 6 0 -0.350068 1.786911 -0.387103 7 1 0 -1.143015 2.477305 -0.646951 8 1 0 0.246980 1.432813 -2.423198 9 1 0 2.106488 -0.049451 -1.837824 10 8 0 2.794449 -0.676107 0.724636 11 6 0 3.638621 -1.311729 -0.241324 12 1 0 4.360046 -1.884618 0.334735 13 1 0 3.062397 -1.984703 -0.880002 14 1 0 4.160847 -0.571940 -0.851228 15 1 0 1.255175 0.509291 2.335910 16 6 0 -1.850554 -0.648552 -0.053625 17 8 0 -1.027400 -1.386857 -0.238396 18 6 0 -3.113744 0.008917 0.171276 19 6 0 -4.290573 -0.984168 0.011066 20 1 0 -4.337780 -1.373434 -1.003733 21 1 0 -4.215403 -1.805808 0.719901 22 1 0 -5.199063 -0.419563 0.216899 23 1 0 -3.056225 0.438299 1.176875 24 1 0 -3.165300 0.838566 -0.538446 25 1 0 -0.633215 2.001997 1.743333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6951515 0.5043442 0.4625422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.3424966719 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.01D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999932 0.011336 -0.001434 -0.002311 Ang= 1.34 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= 11713728. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1471 250. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 257 232. Error on total polarization charges = 0.01774 SCF Done: E(RB3LYP) = -539.266647893 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0043 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 -0.000339221 0.000025322 0.000321190 2 6 0.000026430 0.000195368 -0.000175139 3 6 -0.000018741 0.000089354 0.000205269 4 6 -0.000076453 -0.000016774 0.000047203 5 6 0.000047987 -0.000134949 -0.000157728 6 6 -0.000294985 -0.000150864 -0.000160950 7 1 0.000125481 -0.000144414 -0.000125450 8 1 -0.000023923 0.000101722 -0.000066989 9 1 0.000093110 -0.000034079 0.000036171 10 8 -0.000078151 -0.000121641 -0.000129947 11 6 -0.000079629 0.000189045 -0.000108115 12 1 0.000070546 0.000007294 -0.000005929 13 1 0.000114225 -0.000005542 -0.000032103 14 1 0.000012972 0.000018687 0.000020334 15 1 -0.000091098 -0.000071212 0.000066510 16 6 0.000959073 0.000259532 -0.000921263 17 8 -0.000596698 -0.000340489 0.000504602 18 6 0.000133951 -0.000579305 0.000036651 19 6 -0.000051845 0.000103439 0.000036221 20 1 0.000064886 -0.000070925 0.000096559 21 1 -0.000001399 0.000057412 0.000215183 22 1 -0.000014246 -0.000030921 -0.000011189 23 1 -0.000037200 0.000283323 0.000249393 24 1 -0.000046203 0.000265638 -0.000040591 25 1 0.000101131 0.000104978 0.000100108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959073 RMS 0.000230584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719163 RMS 0.000160817 Search for a local minimum. Step number 50 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 32 34 33 37 40 39 41 42 43 44 45 46 47 48 49 50 DE= -2.64D-05 DEPred=-2.20D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4142D-01 3.0300D-01 Trust test= 1.20D+00 RLast= 1.01D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 ITU= 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 ITU= 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00111 0.00178 0.00345 0.00625 Eigenvalues --- 0.00966 0.01360 0.01683 0.01863 0.01960 Eigenvalues --- 0.02028 0.02190 0.02416 0.02527 0.02929 Eigenvalues --- 0.03445 0.03873 0.04341 0.04930 0.05363 Eigenvalues --- 0.05700 0.06191 0.08666 0.09540 0.09726 Eigenvalues --- 0.10362 0.10545 0.14165 0.15411 0.15841 Eigenvalues --- 0.15981 0.16032 0.16087 0.16243 0.16539 Eigenvalues --- 0.16762 0.17034 0.17864 0.18909 0.20623 Eigenvalues --- 0.22108 0.23880 0.24829 0.27296 0.31014 Eigenvalues --- 0.32607 0.33226 0.33616 0.34391 0.34623 Eigenvalues --- 0.34802 0.34838 0.34910 0.34995 0.35223 Eigenvalues --- 0.35322 0.35656 0.35799 0.35861 0.36656 Eigenvalues --- 0.38121 0.40181 0.41023 0.42966 0.49330 Eigenvalues --- 0.52880 0.70789 0.78736 1.31875 Eigenvalue 1 is 1.66D-06 Eigenvector: R3 D45 A31 D44 D43 1 -0.69351 0.23997 -0.22498 0.22486 0.21526 A4 D13 A30 A2 D4 1 -0.19026 0.17222 0.17200 0.15380 -0.14376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.30571428D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41737 1.86685 -1.17619 0.06820 -0.12236 RFO-DIIS coefs: -0.05955 -1.81282 -0.21935 0.03784 0.00000 Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.13940131 RMS(Int)= 0.00907174 Iteration 2 RMS(Cart)= 0.01403642 RMS(Int)= 0.00024962 Iteration 3 RMS(Cart)= 0.00012760 RMS(Int)= 0.00023669 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61534 -0.00017 -0.00337 0.00090 -0.00257 2.61277 R2 2.65260 0.00024 -0.00627 0.00232 -0.00405 2.64855 R3 5.67621 -0.00021 -0.01527 -0.00600 -0.02127 5.65494 R4 2.04846 -0.00008 0.00229 -0.00105 0.00124 2.04970 R5 2.64818 -0.00004 -0.00062 -0.00020 -0.00082 2.64736 R6 2.04567 0.00006 0.00067 -0.00045 0.00022 2.04590 R7 2.64975 0.00011 0.00077 -0.00107 -0.00020 2.64954 R8 2.55301 -0.00020 -0.00642 0.00131 -0.00511 2.54790 R9 2.62592 0.00016 0.00290 0.00037 0.00336 2.62927 R10 2.04163 0.00011 -0.00035 0.00121 0.00086 2.04249 R11 2.63317 0.00001 -0.00110 0.00102 -0.00008 2.63310 R12 2.04719 -0.00002 -0.00047 0.00019 -0.00028 2.04691 R13 2.04661 0.00010 -0.00011 0.00025 0.00015 2.04675 R14 2.70549 -0.00009 -0.00941 0.00292 -0.00649 2.69900 R15 2.05320 -0.00001 0.00178 -0.00081 0.00098 2.05418 R16 2.06390 0.00003 -0.00040 -0.00045 -0.00086 2.06305 R17 2.06317 -0.00001 0.00057 -0.00022 0.00035 2.06353 R18 2.11853 0.00036 0.00132 -0.00230 -0.00097 2.11756 R19 2.72442 -0.00044 -0.00600 0.00085 -0.00514 2.71927 R20 2.92561 -0.00018 0.02401 -0.00799 0.01602 2.94162 R21 2.06915 0.00028 -0.00251 0.00022 -0.00229 2.06685 R22 2.06550 0.00007 0.00343 -0.00126 0.00217 2.06766 R23 2.05588 0.00007 -0.00014 0.00028 0.00015 2.05602 R24 2.05554 0.00012 0.00219 -0.00020 0.00199 2.05753 R25 2.05841 0.00003 -0.00199 0.00035 -0.00164 2.05677 A1 2.10370 0.00011 0.00449 -0.00349 0.00135 2.10505 A2 1.68032 0.00023 -0.05974 0.01302 -0.04717 1.63314 A3 2.08545 -0.00011 0.00401 -0.00032 0.00237 2.08782 A4 1.24505 -0.00040 0.06372 -0.00633 0.05775 1.30280 A5 2.09370 -0.00000 -0.00730 0.00354 -0.00339 2.09031 A6 1.80938 0.00015 -0.03127 0.00222 -0.02929 1.78010 A7 2.09436 -0.00003 -0.00086 0.00299 0.00191 2.09627 A8 2.11590 0.00005 0.00142 -0.00204 -0.00053 2.11538 A9 2.07288 -0.00002 -0.00047 -0.00101 -0.00139 2.07150 A10 2.09053 0.00003 -0.00077 -0.00052 -0.00137 2.08917 A11 2.02060 -0.00003 -0.00963 0.00224 -0.00745 2.01315 A12 2.17204 -0.00000 0.01058 -0.00174 0.00877 2.18081 A13 2.08888 0.00000 -0.00159 -0.00003 -0.00156 2.08732 A14 2.10860 -0.00000 -0.00583 0.00229 -0.00360 2.10500 A15 2.08566 0.00000 0.00752 -0.00226 0.00521 2.09087 A16 2.10846 -0.00004 0.00099 0.00031 0.00127 2.10973 A17 2.07925 0.00010 0.00502 -0.00282 0.00221 2.08146 A18 2.09547 -0.00005 -0.00599 0.00251 -0.00348 2.09199 A19 2.08002 -0.00008 -0.00231 0.00108 -0.00148 2.07853 A20 2.09768 0.00026 0.00362 -0.00050 0.00320 2.10088 A21 2.10239 -0.00019 -0.00062 -0.00005 -0.00061 2.10179 A22 2.07856 -0.00014 0.00662 -0.00087 0.00575 2.08431 A23 1.84199 0.00005 0.00455 -0.00293 0.00162 1.84361 A24 1.93588 0.00008 -0.00455 0.00235 -0.00220 1.93368 A25 1.93704 -0.00001 0.00592 -0.00284 0.00308 1.94012 A26 1.91289 -0.00000 -0.00160 0.00109 -0.00051 1.91239 A27 1.91332 -0.00006 -0.00265 0.00099 -0.00166 1.91166 A28 1.92113 -0.00006 -0.00155 0.00122 -0.00032 1.92080 A29 1.66437 0.00072 0.05339 -0.00357 0.04960 1.71397 A30 1.71289 -0.00037 -0.06307 -0.00318 -0.06647 1.64642 A31 2.89349 -0.00040 0.00547 0.00678 0.01213 2.90562 A32 1.93623 -0.00040 -0.00418 -0.00118 -0.00549 1.93074 A33 1.85050 -0.00008 -0.03824 0.00821 -0.02992 1.82058 A34 1.86104 0.00019 0.02096 -0.00202 0.01883 1.87987 A35 1.96765 0.00014 0.01133 -0.00000 0.01110 1.97875 A36 1.96476 0.00031 0.01876 -0.00612 0.01243 1.97719 A37 1.87671 -0.00016 -0.01128 0.00188 -0.00933 1.86737 A38 1.93803 -0.00000 0.02126 -0.01002 0.01116 1.94918 A39 1.94396 -0.00027 0.00591 0.00049 0.00632 1.95028 A40 1.85662 0.00008 -0.00050 -0.00204 -0.00252 1.85410 A41 1.91833 0.00008 -0.00802 0.00273 -0.00545 1.91288 A42 1.90238 0.00003 -0.01156 0.00516 -0.00639 1.89599 A43 1.90290 0.00009 -0.00758 0.00393 -0.00364 1.89925 D1 0.00002 0.00011 0.00265 0.00525 0.00796 0.00798 D2 3.13245 0.00013 0.01079 -0.00357 0.00728 3.13973 D3 1.25677 -0.00023 0.04163 0.00576 0.04722 1.30399 D4 -1.89399 -0.00020 0.04977 -0.00307 0.04655 -1.84744 D5 -3.11368 0.00006 -0.03265 0.01662 -0.01615 -3.12983 D6 0.01874 0.00008 -0.02451 0.00780 -0.01682 0.00192 D7 -0.02248 -0.00008 -0.00733 0.00542 -0.00193 -0.02440 D8 -3.07997 -0.00005 -0.01687 -0.00180 -0.01867 -3.09864 D9 -1.52794 -0.00007 0.02822 -0.00791 0.02024 -1.50770 D10 1.69776 -0.00004 0.01867 -0.01512 0.00350 1.70126 D11 3.09110 -0.00003 0.02846 -0.00607 0.02231 3.11340 D12 0.03361 0.00000 0.01891 -0.01329 0.00556 0.03917 D13 -0.36813 0.00010 -0.19068 0.00006 -0.18952 -0.55765 D14 2.69568 -0.00011 -0.20257 0.00125 -0.20035 2.49533 D15 1.72896 0.00017 -0.17078 -0.00745 -0.17838 1.55058 D16 -1.49042 -0.00004 -0.18267 -0.00626 -0.18921 -1.67963 D17 -2.50506 0.00009 -0.16407 -0.00489 -0.16973 -2.67479 D18 0.55875 -0.00012 -0.17596 -0.00370 -0.18055 0.37819 D19 0.01308 -0.00007 0.00216 -0.00944 -0.00732 0.00577 D20 -3.13326 -0.00005 0.02406 -0.01579 0.00811 -3.12515 D21 -3.11957 -0.00009 -0.00579 -0.00083 -0.00666 -3.12623 D22 0.01727 -0.00007 0.01610 -0.00718 0.00876 0.02604 D23 -0.00356 -0.00002 -0.00223 0.00293 0.00071 -0.00284 D24 3.12717 0.00001 0.00684 0.00283 0.00968 3.13685 D25 -3.13996 -0.00004 -0.02597 0.00985 -0.01625 3.12698 D26 -0.00923 -0.00001 -0.01690 0.00974 -0.00728 -0.01651 D27 -3.14096 0.00022 0.02393 0.00928 0.03319 -3.10777 D28 -0.00437 0.00024 0.04687 0.00261 0.04950 0.04514 D29 -0.01930 0.00006 -0.00254 0.00788 0.00534 -0.01395 D30 3.12325 0.00000 -0.00179 0.00526 0.00347 3.12672 D31 3.13302 0.00003 -0.01140 0.00796 -0.00350 3.12952 D32 -0.00761 -0.00003 -0.01065 0.00533 -0.00537 -0.01298 D33 0.03219 -0.00001 0.00726 -0.01201 -0.00477 0.02742 D34 3.08945 -0.00002 0.01703 -0.00479 0.01217 3.10162 D35 -3.11037 0.00004 0.00648 -0.00936 -0.00288 -3.11325 D36 -0.05311 0.00003 0.01626 -0.00215 0.01406 -0.03905 D37 3.13688 0.00001 -0.01040 -0.01021 -0.02061 3.11628 D38 -1.07596 0.00008 -0.01202 -0.00939 -0.02141 -1.09737 D39 1.06542 0.00005 -0.01305 -0.00817 -0.02122 1.04420 D40 -2.93847 0.00037 -0.09700 -0.00155 -0.09864 -3.03711 D41 -0.79667 0.00025 -0.11010 0.00300 -0.10694 -0.90360 D42 1.19967 0.00012 -0.13091 0.00799 -0.12306 1.07661 D43 -0.11739 0.00004 -0.15660 -0.00550 -0.16215 -0.27955 D44 2.02441 -0.00008 -0.16970 -0.00094 -0.17044 1.85397 D45 -2.26244 -0.00021 -0.19051 0.00404 -0.18656 -2.44901 D46 -1.09540 -0.00008 -0.00425 0.01704 0.01267 -1.08273 D47 1.04879 -0.00017 0.00456 0.01374 0.01827 1.06706 D48 3.12022 -0.00016 -0.00163 0.01751 0.01581 3.13603 D49 3.11536 0.00021 0.03967 0.00740 0.04709 -3.12073 D50 -1.02363 0.00012 0.04848 0.00410 0.05269 -0.97094 D51 1.04780 0.00013 0.04229 0.00787 0.05023 1.09803 D52 0.98851 0.00008 0.03198 0.00953 0.04147 1.02998 D53 3.13270 -0.00001 0.04080 0.00623 0.04707 -3.10341 D54 -1.07905 -0.00000 0.03461 0.00999 0.04461 -1.03444 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.613484 0.001800 NO RMS Displacement 0.143939 0.001200 NO Predicted change in Energy=-6.137906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317726 1.088117 -0.234610 2 6 0 0.284824 0.990953 1.144198 3 6 0 1.313160 0.328166 1.826708 4 6 0 2.378506 -0.229623 1.105783 5 6 0 2.400849 -0.121531 -0.281184 6 6 0 1.369974 0.519483 -0.965208 7 1 0 1.412808 0.631963 -2.041596 8 1 0 3.233456 -0.542286 -0.831645 9 1 0 3.181811 -0.740329 1.617733 10 8 0 1.174605 0.273146 3.166732 11 6 0 2.193847 -0.346038 3.952639 12 1 0 1.870640 -0.242878 4.985363 13 1 0 2.286668 -1.404649 3.702493 14 1 0 3.154325 0.155942 3.818850 15 1 0 -0.522410 1.428052 1.718161 16 6 0 -0.456039 -1.773771 -0.641717 17 8 0 0.031471 -2.202673 0.271541 18 6 0 -1.272330 -1.502649 -1.795328 19 6 0 -2.017532 -2.789895 -2.254458 20 1 0 -1.322442 -3.571792 -2.553177 21 1 0 -2.682658 -3.168768 -1.480156 22 1 0 -2.612759 -2.504557 -3.119844 23 1 0 -1.945371 -0.704744 -1.468812 24 1 0 -0.625041 -1.078456 -2.568804 25 1 0 -0.476916 1.612527 -0.754236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382619 0.000000 3 C 2.411938 1.400921 0.000000 4 C 2.789249 2.423796 1.402078 0.000000 5 C 2.409319 2.783324 2.414229 1.391352 0.000000 6 C 1.401551 2.418559 2.799040 2.422252 1.393374 7 H 2.161592 3.398603 3.881494 3.403072 2.154769 8 H 3.393545 3.866420 3.392942 2.140636 1.083179 9 H 3.870062 3.407948 2.162685 1.080839 2.144458 10 O 3.601048 2.323273 1.348291 2.439193 3.680702 11 C 4.807253 3.649555 2.397862 2.855213 4.244822 12 H 5.606354 4.334939 3.257910 3.912703 5.294560 13 H 5.058794 4.036231 2.732936 2.851671 4.186778 14 H 5.034459 4.010616 2.718121 2.848032 4.177918 15 H 2.152835 1.082643 2.142627 3.396793 3.865751 16 C 2.992466 3.373732 3.693416 3.670531 3.319892 17 O 3.341771 3.320386 3.235185 3.177651 3.201657 18 C 3.417044 4.157354 4.812046 4.833803 4.206229 19 C 4.957035 5.580907 6.121415 6.096833 5.525944 20 H 5.457166 6.088721 6.429577 6.185071 5.561398 21 H 5.354882 5.744254 6.255434 6.398518 6.046918 22 H 5.460735 6.228694 6.921383 6.924160 6.234827 23 H 3.139939 3.831055 4.748198 5.054721 4.543152 24 H 3.321342 4.347033 5.005570 4.821246 3.912150 25 H 1.084653 2.137909 3.393409 3.873838 3.392973 6 7 8 9 10 6 C 0.000000 7 H 1.083096 0.000000 8 H 2.148897 2.481451 0.000000 9 H 3.397274 4.289901 2.457914 0.000000 10 O 4.143885 5.226104 4.570647 2.730459 0.000000 11 C 5.060940 6.123509 4.899864 2.565799 1.428249 12 H 6.020063 7.095993 5.982014 3.647953 2.014489 13 H 5.131282 6.156783 4.711527 2.364070 2.082960 14 H 5.118915 6.132235 4.703285 2.376757 2.087651 15 H 3.406917 4.302859 4.948764 4.293392 2.512374 16 C 2.949234 3.352582 3.894226 4.405346 4.620947 17 O 3.275862 3.910736 3.771818 3.724960 3.977256 18 C 3.429269 3.439068 4.706707 5.662994 5.810592 19 C 4.908090 4.849913 5.886341 6.799099 6.997232 20 H 5.148716 5.041316 5.735659 6.760324 7.330494 21 H 5.503834 5.615480 6.505334 7.063018 6.951173 22 H 5.445130 5.215896 6.577583 7.689876 7.847343 23 H 3.569855 3.659541 5.220404 5.984649 5.672635 24 H 3.017452 2.712253 4.265349 5.668646 6.161325 25 H 2.156445 2.487943 4.291395 4.954640 4.460431 11 12 13 14 15 11 C 0.000000 12 H 1.087025 0.000000 13 H 1.091718 1.780041 0.000000 14 H 1.091971 1.779791 1.789361 0.000000 15 H 3.939332 4.381016 4.455635 4.421485 0.000000 16 C 5.492579 6.278622 5.150811 6.054352 3.978078 17 O 4.655476 5.426183 4.182606 5.281921 3.947361 18 C 6.811114 7.579120 6.549971 7.339291 4.636378 19 C 7.888993 8.603498 7.478657 8.503595 5.983993 20 H 8.068174 8.837818 7.540265 8.633665 6.624411 21 H 7.827092 8.431861 7.393657 8.555906 6.002221 22 H 8.819450 9.534697 8.471037 9.406540 6.575809 23 H 6.830368 7.512099 6.718811 7.396422 4.090286 24 H 7.142254 7.999503 6.921967 7.523927 4.967010 25 H 5.755313 6.472754 6.050056 6.018361 2.479687 16 17 18 19 20 16 C 0.000000 17 O 1.120564 0.000000 18 C 1.438978 2.542023 0.000000 19 C 2.464082 3.305134 1.556640 0.000000 20 H 2.763551 3.418566 2.204132 1.088000 0.000000 21 H 2.758048 3.371687 2.205518 1.088798 1.778760 22 H 3.365502 4.310983 2.134224 1.088396 1.767772 23 H 2.011222 3.029938 1.093732 2.229417 3.127915 24 H 2.055648 3.124489 1.094160 2.228647 2.589080 25 H 3.388231 3.983268 3.379479 4.899539 5.552321 21 22 23 24 25 21 H 0.000000 22 H 1.770491 0.000000 23 H 2.571990 2.531924 0.000000 24 H 3.128633 2.507675 1.758668 0.000000 25 H 5.315358 5.206564 2.834912 3.248998 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.091608 1.479231 1.008912 2 6 0 0.915867 0.588098 1.329083 3 6 0 1.750220 0.080251 0.324828 4 6 0 1.563149 0.485147 -1.004414 5 6 0 0.547692 1.385156 -1.312136 6 6 0 -0.296940 1.877201 -0.319171 7 1 0 -1.061266 2.605620 -0.560640 8 1 0 0.416869 1.704982 -2.338719 9 1 0 2.201136 0.105973 -1.790170 10 8 0 2.686798 -0.795886 0.740874 11 6 0 3.611335 -1.336100 -0.204268 12 1 0 4.270087 -1.984303 0.368011 13 1 0 3.090804 -1.922477 -0.963911 14 1 0 4.197783 -0.546040 -0.677853 15 1 0 1.084059 0.275516 2.351883 16 6 0 -1.836319 -0.635151 -0.191182 17 8 0 -1.028501 -1.304907 -0.584273 18 6 0 -3.059778 -0.057801 0.299198 19 6 0 -4.267627 -0.990811 -0.006939 20 1 0 -4.406855 -1.130060 -1.076971 21 1 0 -4.161039 -1.960433 0.476747 22 1 0 -5.147085 -0.492149 0.396171 23 1 0 -2.881766 0.084724 1.368893 24 1 0 -3.159041 0.937699 -0.143875 25 1 0 -0.726005 1.875971 1.794158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6336165 0.5132777 0.4685345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.7371850433 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.00D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999125 -0.041204 0.006589 0.002818 Ang= -4.79 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= 11619072. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 271 220. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1659 213. Error on total polarization charges = 0.01768 SCF Done: E(RB3LYP) = -539.265965074 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.002361468 -0.001268552 -0.001945355 2 6 0.000155143 0.000924123 0.001547376 3 6 -0.001312919 0.000137725 -0.002747185 4 6 -0.000563079 0.000216813 0.000777062 5 6 -0.000249676 0.001073304 -0.000629869 6 6 0.002331800 -0.000981367 0.000264245 7 1 0.000113129 -0.000192807 0.000054453 8 1 0.000064409 -0.000202332 0.000167802 9 1 0.000223925 0.000121638 -0.000338592 10 8 -0.000402816 0.001099726 0.002497636 11 6 0.000800608 -0.000769037 0.000453854 12 1 0.000101752 -0.000101968 -0.000233742 13 1 0.000527879 -0.000568240 0.000125834 14 1 0.000013419 0.000037219 -0.000298408 15 1 -0.000023577 -0.000046530 0.000090367 16 6 0.001209137 -0.001055739 0.000111161 17 8 -0.000207514 -0.000030174 -0.000494071 18 6 0.000944567 -0.002918433 -0.000448173 19 6 -0.000434946 0.002033617 0.000177838 20 1 0.001214653 0.001017785 0.000534275 21 1 0.000783852 0.001151598 0.000366983 22 1 -0.000427276 0.000456640 -0.000408757 23 1 -0.003070129 0.000509276 -0.000966522 24 1 -0.000146648 -0.001605732 0.000619580 25 1 0.000715775 0.000961444 0.000722210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070129 RMS 0.001036436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004604573 RMS 0.000929212 Search for a local minimum. Step number 51 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 29 30 28 31 32 33 37 41 42 47 50 51 DE= 6.83D-04 DEPred=-6.14D-04 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.12D-01 DXMaxT set to 7.07D-02 ITU= -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 ITU= 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 ITU= 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00086 0.00253 0.00313 0.00611 Eigenvalues --- 0.00881 0.01126 0.01317 0.01754 0.01838 Eigenvalues --- 0.02002 0.02135 0.02295 0.02536 0.02892 Eigenvalues --- 0.03027 0.03794 0.04040 0.05030 0.05184 Eigenvalues --- 0.05848 0.06262 0.08451 0.09702 0.09933 Eigenvalues --- 0.10392 0.10898 0.14123 0.14682 0.15445 Eigenvalues --- 0.15999 0.16014 0.16062 0.16241 0.16515 Eigenvalues --- 0.16575 0.16925 0.17164 0.18045 0.20524 Eigenvalues --- 0.21849 0.22410 0.24734 0.27381 0.31181 Eigenvalues --- 0.32491 0.32689 0.33486 0.34336 0.34496 Eigenvalues --- 0.34761 0.34816 0.34869 0.35085 0.35183 Eigenvalues --- 0.35272 0.35644 0.35820 0.35861 0.36525 Eigenvalues --- 0.38375 0.39176 0.41202 0.42901 0.44602 Eigenvalues --- 0.49675 0.53292 0.76590 1.32374 Eigenvalue 1 is 1.83D-06 Eigenvector: R3 D43 D45 D13 D44 1 -0.52701 0.25212 0.24788 0.24286 0.24021 D15 D17 A31 D40 D42 1 0.23767 0.22081 -0.20600 0.19558 0.19133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.81034790D-04. 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 13 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23551 0.00218 0.57518 0.00000 0.00000 En-DIIS coefs: 0.00000 0.18713 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13836549 RMS(Int)= 0.00934401 Iteration 2 RMS(Cart)= 0.01186953 RMS(Int)= 0.00081591 Iteration 3 RMS(Cart)= 0.00013092 RMS(Int)= 0.00081303 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00081303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61277 0.00221 0.00313 -0.00447 -0.00156 2.61121 R2 2.64855 0.00165 0.00220 0.00735 0.00936 2.65790 R3 5.65494 0.00049 0.07009 -0.25420 -0.18411 5.47083 R4 2.04970 -0.00041 -0.00151 0.00185 0.00033 2.05003 R5 2.64736 0.00029 0.00026 0.00267 0.00289 2.65025 R6 2.04590 0.00004 -0.00006 0.00049 0.00043 2.04633 R7 2.64954 -0.00032 -0.00046 0.00371 0.00343 2.65298 R8 2.54790 0.00244 0.00464 0.00714 0.01178 2.55968 R9 2.62927 -0.00041 -0.00156 -0.00495 -0.00630 2.62298 R10 2.04249 -0.00005 -0.00050 -0.00138 -0.00187 2.04062 R11 2.63310 -0.00144 -0.00022 -0.00305 -0.00323 2.62986 R12 2.04691 0.00005 0.00015 -0.00018 -0.00003 2.04688 R13 2.04675 -0.00007 0.00030 -0.00269 -0.00239 2.04437 R14 2.69900 0.00166 0.00367 0.01130 0.01498 2.71397 R15 2.05418 -0.00026 -0.00060 -0.00122 -0.00182 2.05236 R16 2.06305 0.00057 0.00135 -0.00108 0.00027 2.06332 R17 2.06353 0.00006 0.00015 -0.00260 -0.00244 2.06108 R18 2.11756 -0.00048 -0.00021 0.00802 0.00781 2.12537 R19 2.71927 0.00089 -0.00059 0.01890 0.01832 2.73759 R20 2.94162 -0.00460 -0.01078 -0.01053 -0.02131 2.92032 R21 2.06685 0.00198 0.00250 0.00438 0.00688 2.07373 R22 2.06766 -0.00115 -0.00106 -0.00470 -0.00575 2.06191 R23 2.05602 -0.00011 0.00032 -0.00151 -0.00119 2.05484 R24 2.05753 -0.00061 -0.00192 0.00105 -0.00086 2.05667 R25 2.05677 0.00068 0.00079 0.00285 0.00364 2.06041 A1 2.10505 -0.00015 -0.00051 0.00410 0.00463 2.10968 A2 1.63314 0.00071 0.02550 0.04674 0.07171 1.70485 A3 2.08782 -0.00016 -0.00291 -0.00345 -0.00730 2.08052 A4 1.30280 0.00002 -0.02668 -0.07387 -0.10016 1.20264 A5 2.09031 0.00031 0.00298 -0.00058 0.00266 2.09297 A6 1.78010 0.00004 0.02165 0.00751 0.02895 1.80905 A7 2.09627 -0.00089 -0.00208 -0.00288 -0.00547 2.09080 A8 2.11538 0.00053 0.00070 0.00110 0.00202 2.11740 A9 2.07150 0.00037 0.00140 0.00164 0.00326 2.07476 A10 2.08917 0.00007 0.00127 -0.00141 -0.00024 2.08893 A11 2.01315 0.00287 0.00635 0.00400 0.01039 2.02355 A12 2.18081 -0.00294 -0.00759 -0.00256 -0.01011 2.17070 A13 2.08732 0.00090 0.00142 0.00228 0.00385 2.09117 A14 2.10500 -0.00007 0.00213 0.00551 0.00754 2.11254 A15 2.09087 -0.00083 -0.00359 -0.00781 -0.01150 2.07936 A16 2.10973 0.00001 -0.00129 0.00118 -0.00010 2.10963 A17 2.08146 -0.00025 -0.00044 -0.00698 -0.00744 2.07402 A18 2.09199 0.00024 0.00172 0.00580 0.00750 2.09949 A19 2.07853 0.00007 0.00117 -0.00393 -0.00360 2.07493 A20 2.10088 0.00019 -0.00084 -0.00408 -0.00517 2.09571 A21 2.10179 -0.00027 -0.00078 0.00508 0.00400 2.10578 A22 2.08431 -0.00271 -0.00633 0.00227 -0.00407 2.08024 A23 1.84361 0.00010 0.00038 -0.00837 -0.00801 1.83560 A24 1.93368 0.00083 0.00330 -0.00626 -0.00298 1.93071 A25 1.94012 -0.00054 -0.00163 -0.00691 -0.00856 1.93156 A26 1.91239 -0.00017 -0.00039 0.00460 0.00419 1.91658 A27 1.91166 0.00012 0.00023 0.00628 0.00648 1.91814 A28 1.92080 -0.00032 -0.00181 0.01021 0.00838 1.92918 A29 1.71397 -0.00010 -0.04663 0.02532 -0.01976 1.69421 A30 1.64642 0.00027 0.04067 0.06179 0.10390 1.75032 A31 2.90562 -0.00020 0.00976 -0.08961 -0.08115 2.82447 A32 1.93074 0.00002 0.00025 0.01669 0.01696 1.94769 A33 1.82058 0.00200 0.02273 0.01005 0.03289 1.85347 A34 1.87987 -0.00048 -0.01332 -0.01332 -0.02650 1.85337 A35 1.97875 -0.00198 -0.00835 -0.01240 -0.02108 1.95767 A36 1.97719 -0.00009 -0.00717 -0.00980 -0.01696 1.96023 A37 1.86737 0.00075 0.00769 0.00988 0.01754 1.88491 A38 1.94918 -0.00204 -0.00999 0.00193 -0.00802 1.94116 A39 1.95028 -0.00147 -0.00895 0.00698 -0.00194 1.94834 A40 1.85410 0.00032 0.00326 0.00512 0.00838 1.86247 A41 1.91288 0.00160 0.00471 -0.00320 0.00160 1.91448 A42 1.89599 0.00100 0.00668 -0.00409 0.00259 1.89858 A43 1.89925 0.00069 0.00489 -0.00710 -0.00223 1.89703 D1 0.00798 -0.00030 -0.00801 0.01493 0.00702 0.01500 D2 3.13973 -0.00039 -0.00539 -0.00118 -0.00649 3.13324 D3 1.30399 0.00017 -0.02393 -0.04373 -0.06775 1.23624 D4 -1.84744 0.00007 -0.02132 -0.05985 -0.08126 -1.92871 D5 -3.12983 0.00061 0.01661 -0.00723 0.00934 -3.12049 D6 0.00192 0.00052 0.01922 -0.02335 -0.00417 -0.00225 D7 -0.02440 0.00026 0.00487 -0.02837 -0.02362 -0.04803 D8 -3.09864 0.00042 0.01207 0.02110 0.03288 -3.06576 D9 -1.50770 -0.00066 -0.00974 -0.03780 -0.04735 -1.55504 D10 1.70126 -0.00051 -0.00254 0.01167 0.00916 1.71041 D11 3.11340 -0.00065 -0.01990 -0.00618 -0.02598 3.08742 D12 0.03917 -0.00050 -0.01270 0.04329 0.03053 0.06970 D13 -0.55765 0.00036 0.14347 0.01456 0.15637 -0.40127 D14 2.49533 0.00025 0.15546 -0.00920 0.15081 2.64614 D15 1.55058 -0.00000 0.13761 0.01235 0.14600 1.69658 D16 -1.67963 -0.00011 0.14961 -0.01141 0.14043 -1.53920 D17 -2.67479 0.00031 0.13341 0.00324 0.13297 -2.54181 D18 0.37819 0.00021 0.14541 -0.02052 0.12740 0.50560 D19 0.00577 0.00014 0.00650 -0.00157 0.00491 0.01068 D20 -3.12515 -0.00017 -0.00590 -0.00509 -0.01106 -3.13621 D21 -3.12623 0.00023 0.00396 0.01414 0.01810 -3.10813 D22 0.02604 -0.00008 -0.00844 0.01062 0.00212 0.02816 D23 -0.00284 0.00003 -0.00195 0.00197 -0.00002 -0.00286 D24 3.13685 -0.00021 -0.00900 -0.00558 -0.01469 3.12215 D25 3.12698 0.00042 0.01167 0.00589 0.01753 -3.13868 D26 -0.01651 0.00018 0.00462 -0.00166 0.00285 -0.01366 D27 -3.10777 0.00006 -0.02728 0.01436 -0.01290 -3.12066 D28 0.04514 -0.00030 -0.04038 0.01062 -0.02979 0.01535 D29 -0.01395 -0.00007 -0.00114 -0.01592 -0.01711 -0.03106 D30 3.12672 -0.00011 -0.00356 -0.00248 -0.00613 3.12060 D31 3.12952 0.00016 0.00581 -0.00845 -0.00273 3.12679 D32 -0.01298 0.00013 0.00339 0.00499 0.00825 -0.00473 D33 0.02742 -0.00008 -0.00028 0.02884 0.02857 0.05599 D34 3.10162 -0.00021 -0.00749 -0.02102 -0.02863 3.07298 D35 -3.11325 -0.00005 0.00216 0.01532 0.01744 -3.09581 D36 -0.03905 -0.00018 -0.00505 -0.03454 -0.03977 -0.07882 D37 3.11628 -0.00014 0.01974 0.00280 0.02256 3.13884 D38 -1.09737 0.00015 0.02124 0.00010 0.02135 -1.07602 D39 1.04420 -0.00005 0.02010 0.00393 0.02401 1.06822 D40 -3.03711 0.00048 0.09728 0.01468 0.11275 -2.92436 D41 -0.90360 -0.00066 0.10140 0.01493 0.11752 -0.78608 D42 1.07661 0.00090 0.11476 0.02514 0.14085 1.21746 D43 -0.27955 0.00032 0.13536 0.05864 0.19283 -0.08671 D44 1.85397 -0.00082 0.13947 0.05889 0.19760 2.05157 D45 -2.44901 0.00074 0.15284 0.06910 0.22093 -2.22808 D46 -1.08273 0.00089 -0.00841 0.02174 0.01330 -1.06943 D47 1.06706 0.00039 -0.01593 0.02413 0.00812 1.07518 D48 3.13603 0.00061 -0.01297 0.02251 0.00949 -3.13767 D49 -3.12073 -0.00039 -0.03193 0.00573 -0.02607 3.13639 D50 -0.97094 -0.00089 -0.03945 0.00811 -0.03125 -1.00219 D51 1.09803 -0.00067 -0.03649 0.00650 -0.02988 1.06815 D52 1.02998 0.00023 -0.03023 0.00983 -0.02044 1.00954 D53 -3.10341 -0.00027 -0.03775 0.01221 -0.02562 -3.12903 D54 -1.03444 -0.00006 -0.03479 0.01060 -0.02425 -1.05869 Item Value Threshold Converged? Maximum Force 0.004605 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.602925 0.001800 NO RMS Displacement 0.140071 0.001200 NO Predicted change in Energy=-5.201501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235555 1.112321 -0.146957 2 6 0 0.267070 1.045303 1.232849 3 6 0 1.300005 0.345313 1.873111 4 6 0 2.301485 -0.271197 1.106383 5 6 0 2.260679 -0.186743 -0.278463 6 6 0 1.217807 0.471496 -0.923341 7 1 0 1.221640 0.590205 -1.998635 8 1 0 3.052119 -0.651489 -0.853679 9 1 0 3.116538 -0.800527 1.577096 10 8 0 1.251178 0.324113 3.226589 11 6 0 2.288942 -0.351107 3.954405 12 1 0 2.029463 -0.225788 5.001542 13 1 0 2.306923 -1.413280 3.702158 14 1 0 3.258963 0.105927 3.755005 15 1 0 -0.481070 1.542281 1.837748 16 6 0 -0.473289 -1.648723 -0.652357 17 8 0 -0.094806 -2.069009 0.319783 18 6 0 -1.181092 -1.508302 -1.908519 19 6 0 -1.949346 -2.797918 -2.275710 20 1 0 -1.271092 -3.639194 -2.396570 21 1 0 -2.705294 -3.040332 -1.531221 22 1 0 -2.445165 -2.607155 -3.227853 23 1 0 -1.850914 -0.647484 -1.787866 24 1 0 -0.428458 -1.247896 -2.654350 25 1 0 -0.556669 1.672892 -0.631721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381791 0.000000 3 C 2.408740 1.402453 0.000000 4 C 2.784430 2.426522 1.403894 0.000000 5 C 2.409562 2.788633 2.415626 1.388019 0.000000 6 C 1.406503 2.425347 2.800504 2.417795 1.391663 7 H 2.161870 3.400118 3.880274 3.398414 2.154586 8 H 3.397575 3.871588 3.391003 2.133053 1.083162 9 H 3.864118 3.412486 2.168033 1.079848 2.133618 10 O 3.610204 2.337431 1.354525 2.439839 3.683132 11 C 4.814478 3.666715 2.407236 2.849171 4.236153 12 H 5.613883 4.350258 3.262721 3.904909 5.285209 13 H 5.048258 4.037712 2.729826 2.835917 4.165558 14 H 5.037771 4.024316 2.726967 2.841511 4.165465 15 H 2.153479 1.082869 2.146209 3.400914 3.871054 16 C 2.895039 3.370446 3.674063 3.562319 3.122781 17 O 3.232312 3.265514 3.191751 3.097270 3.073944 18 C 3.460874 4.299565 4.887990 4.769529 4.031052 19 C 4.959369 5.656220 6.136032 5.991029 5.341491 20 H 5.468787 6.122347 6.380988 6.031367 5.373937 21 H 5.273453 5.759119 6.252559 6.300231 5.862871 22 H 5.523828 6.371384 6.983065 6.839078 6.058239 23 H 3.184784 4.059077 4.931195 5.075499 4.404063 24 H 3.506929 4.566490 5.101353 4.748646 3.741970 25 H 1.084830 2.132847 3.388789 3.869049 3.394184 6 7 8 9 10 6 C 0.000000 7 H 1.081833 0.000000 8 H 2.151894 2.490659 0.000000 9 H 3.387537 4.279091 2.436191 0.000000 10 O 4.152681 5.232079 4.565499 2.732254 0.000000 11 C 5.061266 6.120775 4.877534 2.557048 1.436173 12 H 6.020733 7.093722 5.959082 3.638528 2.014590 13 H 5.112122 6.139286 4.678813 2.355171 2.087893 14 H 5.117312 6.122874 4.675086 2.363310 2.087589 15 H 3.414144 4.303894 4.953770 4.301102 2.532489 16 C 2.725540 3.114169 3.669265 4.310076 4.681035 17 O 3.118088 3.765569 3.645479 3.674591 3.998529 18 C 3.262651 3.191390 4.445997 5.578537 5.970177 19 C 4.748560 4.648796 5.625298 6.670597 7.089833 20 H 5.026211 4.925432 5.476956 6.565010 7.327317 21 H 5.300300 5.368435 6.270043 6.969369 7.043432 22 H 5.310954 5.017923 6.299323 7.568618 7.994693 23 H 3.378842 3.319170 4.991238 6.001831 5.975930 24 H 2.943278 2.555661 3.963904 5.538255 6.314890 25 H 2.162675 2.490592 4.298298 4.948649 4.469237 11 12 13 14 15 11 C 0.000000 12 H 1.086061 0.000000 13 H 1.091862 1.781999 0.000000 14 H 1.090678 1.782009 1.793645 0.000000 15 H 3.967131 4.408905 4.470378 4.441491 0.000000 16 C 5.525937 6.344689 5.171731 6.036003 4.047616 17 O 4.673749 5.461580 4.199851 5.270566 3.936348 18 C 6.910435 7.726671 6.607190 7.375318 4.881660 19 C 7.922392 8.683615 7.467794 8.481056 6.157410 20 H 7.988758 8.790738 7.412919 8.508185 6.738046 21 H 7.890908 8.544974 7.426835 8.568285 6.107166 22 H 8.893051 9.665203 8.487209 9.415848 6.836359 23 H 7.085191 7.831425 6.929244 7.576404 4.451586 24 H 7.201676 8.105477 6.922055 7.517296 5.288364 25 H 5.764255 6.482802 6.042113 6.021445 2.474076 16 17 18 19 20 16 C 0.000000 17 O 1.124697 0.000000 18 C 1.448671 2.541601 0.000000 19 C 2.476826 3.272187 1.545365 0.000000 20 H 2.764190 3.350776 2.187920 1.087373 0.000000 21 H 2.773234 3.344298 2.193778 1.088341 1.778876 22 H 3.382317 4.289464 2.132136 1.090323 1.770475 23 H 2.046879 3.089795 1.097373 2.207272 3.107578 24 H 2.042217 3.103388 1.091115 2.204322 2.548488 25 H 3.322726 3.888509 3.484266 4.962901 5.642991 21 22 23 24 25 21 H 0.000000 22 H 1.770273 0.000000 23 H 2.553734 2.503399 0.000000 24 H 3.107769 2.498720 1.770500 0.000000 25 H 5.257392 5.350245 2.897565 3.555062 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.081954 1.520491 0.931035 2 6 0 0.988169 0.724877 1.293227 3 6 0 1.778017 0.125466 0.301400 4 6 0 1.482309 0.349449 -1.052597 5 6 0 0.409540 1.158825 -1.399978 6 6 0 -0.403662 1.725030 -0.422818 7 1 0 -1.199660 2.405593 -0.694084 8 1 0 0.207682 1.336763 -2.449183 9 1 0 2.086668 -0.086628 -1.834043 10 8 0 2.802012 -0.643106 0.743519 11 6 0 3.671381 -1.269355 -0.212830 12 1 0 4.398388 -1.816920 0.379761 13 1 0 3.112200 -1.962004 -0.845062 14 1 0 4.177844 -0.519431 -0.821671 15 1 0 1.246896 0.568688 2.333069 16 6 0 -1.809396 -0.581426 -0.058481 17 8 0 -1.001468 -1.331876 -0.279889 18 6 0 -3.107483 0.008057 0.198667 19 6 0 -4.243068 -1.029227 0.048194 20 1 0 -4.280519 -1.427944 -0.962748 21 1 0 -4.138048 -1.845272 0.760603 22 1 0 -5.176428 -0.504275 0.253297 23 1 0 -3.058993 0.424706 1.212708 24 1 0 -3.208975 0.838021 -0.502328 25 1 0 -0.674534 1.995431 1.705720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7460867 0.5070853 0.4694601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.5616220959 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.07D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998729 0.049337 -0.006887 -0.007651 Ang= 5.78 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= 11477808. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1040. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1366 830. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1040. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1587 207. Error on total polarization charges = 0.01787 SCF Done: E(RB3LYP) = -539.266446989 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0043 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 -0.003398730 -0.000504640 -0.000909573 2 6 0.001691132 0.000681842 0.001589656 3 6 0.000044331 -0.000252727 0.004346882 4 6 0.000291019 0.000473457 -0.000440898 5 6 0.002451268 -0.001272626 0.000916445 6 6 -0.000961287 0.002492876 0.000348546 7 1 -0.000049680 -0.000785131 -0.000735465 8 1 -0.000181330 0.000176023 -0.000517787 9 1 0.000047876 -0.000185608 0.000846794 10 8 0.000370452 -0.000065576 -0.004860732 11 6 -0.002458029 0.000813305 -0.001677148 12 1 0.000467695 -0.000190258 0.000267640 13 1 0.000645548 0.000149345 0.000288230 14 1 0.000604149 -0.000307673 0.000157770 15 1 -0.000050775 -0.000553276 -0.000197651 16 6 0.001771547 -0.001250743 0.000132386 17 8 -0.003283866 -0.000877493 -0.000330122 18 6 -0.001899921 0.000717492 0.000989137 19 6 -0.000725527 -0.000667294 0.000295528 20 1 0.000424853 -0.000463389 0.000067730 21 1 0.000536989 0.000310686 0.000447939 22 1 0.000549402 0.000346678 0.000476830 23 1 0.002098181 -0.000497038 -0.000418181 24 1 0.000041643 0.001521666 -0.001134187 25 1 0.000973060 0.000190101 0.000050232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004860732 RMS 0.001288316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005794497 RMS 0.000934995 Search for a local minimum. Step number 52 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 33 37 40 39 41 42 43 44 45 46 47 48 49 50 51 52 DE= -4.82D-04 DEPred=-5.20D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 1.1892D-01 1.8879D+00 Trust test= 9.26D-01 RLast= 6.29D-01 DXMaxT set to 1.19D-01 ITU= 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 ITU= 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 ITU= 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00117 0.00200 0.00345 0.00632 Eigenvalues --- 0.01037 0.01233 0.01353 0.01760 0.01801 Eigenvalues --- 0.01980 0.02189 0.02371 0.02538 0.02925 Eigenvalues --- 0.03187 0.03814 0.04649 0.05076 0.05235 Eigenvalues --- 0.05810 0.06219 0.08903 0.09754 0.09954 Eigenvalues --- 0.10427 0.11061 0.14289 0.15399 0.15616 Eigenvalues --- 0.15961 0.16009 0.16046 0.16209 0.16324 Eigenvalues --- 0.16643 0.16968 0.17434 0.18130 0.20708 Eigenvalues --- 0.21800 0.24620 0.25391 0.27525 0.31239 Eigenvalues --- 0.32445 0.33435 0.33715 0.34328 0.34622 Eigenvalues --- 0.34764 0.34810 0.34910 0.35019 0.35114 Eigenvalues --- 0.35281 0.35610 0.35807 0.35843 0.36046 Eigenvalues --- 0.38339 0.38799 0.40611 0.42718 0.44181 Eigenvalues --- 0.49188 0.55132 0.79583 1.29140 Eigenvalue 1 is 4.19D-06 Eigenvector: R3 D45 D44 D43 D13 1 0.45179 -0.26965 -0.26825 -0.26525 -0.24961 D42 D41 D40 D15 D17 1 -0.24777 -0.24637 -0.24337 -0.23053 -0.22265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.10131849D-04. 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: 0.35743 0.00000 0.64257 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02559151 RMS(Int)= 0.00068625 Iteration 2 RMS(Cart)= 0.00076948 RMS(Int)= 0.00003198 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00003197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 0.00044 0.00266 0.00000 0.00266 2.61387 R2 2.65790 0.00043 -0.00341 0.00000 -0.00341 2.65450 R3 5.47083 0.00082 0.13197 0.00000 0.13197 5.60280 R4 2.05003 -0.00063 -0.00101 0.00000 -0.00101 2.04902 R5 2.65025 -0.00049 -0.00133 0.00000 -0.00133 2.64892 R6 2.04633 -0.00032 -0.00042 0.00000 -0.00042 2.04591 R7 2.65298 0.00001 -0.00207 0.00000 -0.00208 2.65090 R8 2.55968 -0.00579 -0.00429 0.00000 -0.00429 2.55539 R9 2.62298 -0.00006 0.00189 0.00000 0.00189 2.62486 R10 2.04062 0.00049 0.00065 0.00000 0.00065 2.04127 R11 2.62986 0.00221 0.00213 0.00000 0.00212 2.63199 R12 2.04688 0.00006 0.00020 0.00000 0.00020 2.04708 R13 2.04437 0.00064 0.00144 0.00000 0.00144 2.04581 R14 2.71397 -0.00123 -0.00545 0.00000 -0.00545 2.70852 R15 2.05236 0.00013 0.00054 0.00000 0.00054 2.05290 R16 2.06332 -0.00019 0.00037 0.00000 0.00037 2.06370 R17 2.06108 0.00037 0.00134 0.00000 0.00134 2.06243 R18 2.12537 -0.00107 -0.00439 0.00000 -0.00439 2.12098 R19 2.73759 -0.00097 -0.00847 0.00000 -0.00847 2.72913 R20 2.92032 -0.00032 0.00340 0.00000 0.00340 2.92372 R21 2.07373 -0.00172 -0.00295 0.00000 -0.00295 2.07079 R22 2.06191 0.00118 0.00231 0.00000 0.00231 2.06421 R23 2.05484 0.00062 0.00067 0.00000 0.00067 2.05550 R24 2.05667 -0.00015 -0.00072 0.00000 -0.00072 2.05594 R25 2.06041 -0.00060 -0.00128 0.00000 -0.00128 2.05913 A1 2.10968 -0.00063 -0.00384 0.00000 -0.00387 2.10581 A2 1.70485 -0.00002 -0.01577 0.00000 -0.01577 1.68908 A3 2.08052 0.00090 0.00317 0.00000 0.00319 2.08371 A4 1.20264 0.00120 0.02725 0.00000 0.02725 1.22989 A5 2.09297 -0.00027 0.00047 0.00000 0.00052 2.09349 A6 1.80905 -0.00074 0.00022 0.00000 0.00021 1.80926 A7 2.09080 -0.00017 0.00229 0.00000 0.00231 2.09311 A8 2.11740 0.00010 -0.00096 0.00000 -0.00096 2.11644 A9 2.07476 0.00007 -0.00121 0.00000 -0.00121 2.07355 A10 2.08893 0.00124 0.00103 0.00000 0.00104 2.08997 A11 2.02355 -0.00083 -0.00189 0.00000 -0.00189 2.02165 A12 2.17070 -0.00041 0.00086 0.00000 0.00086 2.17155 A13 2.09117 -0.00034 -0.00147 0.00000 -0.00147 2.08970 A14 2.11254 -0.00055 -0.00253 0.00000 -0.00253 2.11001 A15 2.07936 0.00089 0.00405 0.00000 0.00405 2.08341 A16 2.10963 -0.00075 -0.00075 0.00000 -0.00075 2.10888 A17 2.07402 0.00096 0.00336 0.00000 0.00337 2.07739 A18 2.09949 -0.00021 -0.00258 0.00000 -0.00258 2.09691 A19 2.07493 0.00065 0.00327 0.00000 0.00333 2.07825 A20 2.09571 0.00014 0.00127 0.00000 0.00132 2.09703 A21 2.10578 -0.00078 -0.00218 0.00000 -0.00213 2.10366 A22 2.08024 -0.00121 -0.00108 0.00000 -0.00108 2.07916 A23 1.83560 0.00067 0.00410 0.00000 0.00411 1.83971 A24 1.93071 0.00071 0.00332 0.00000 0.00333 1.93403 A25 1.93156 0.00049 0.00352 0.00000 0.00353 1.93509 A26 1.91658 -0.00044 -0.00237 0.00000 -0.00236 1.91422 A27 1.91814 -0.00053 -0.00310 0.00000 -0.00310 1.91505 A28 1.92918 -0.00084 -0.00517 0.00000 -0.00517 1.92401 A29 1.69421 0.00313 -0.01918 0.00000 -0.01924 1.67497 A30 1.75032 -0.00170 -0.02405 0.00000 -0.02411 1.72621 A31 2.82447 -0.00156 0.04435 0.00000 0.04440 2.86887 A32 1.94769 -0.00301 -0.00737 0.00000 -0.00737 1.94032 A33 1.85347 0.00035 -0.00191 0.00000 -0.00192 1.85156 A34 1.85337 0.00149 0.00493 0.00000 0.00493 1.85830 A35 1.95767 0.00152 0.00641 0.00000 0.00642 1.96409 A36 1.96023 0.00091 0.00291 0.00000 0.00291 1.96314 A37 1.88491 -0.00127 -0.00527 0.00000 -0.00527 1.87964 A38 1.94116 0.00011 -0.00202 0.00000 -0.00201 1.93915 A39 1.94834 -0.00080 -0.00281 0.00000 -0.00281 1.94553 A40 1.86247 -0.00057 -0.00376 0.00000 -0.00376 1.85871 A41 1.91448 0.00024 0.00247 0.00000 0.00248 1.91696 A42 1.89858 0.00031 0.00244 0.00000 0.00244 1.90102 A43 1.89703 0.00073 0.00377 0.00000 0.00377 1.90080 D1 0.01500 -0.00046 -0.00963 0.00000 -0.00963 0.00537 D2 3.13324 -0.00034 -0.00051 0.00000 -0.00052 3.13272 D3 1.23624 0.00098 0.01319 0.00000 0.01319 1.24943 D4 -1.92871 0.00109 0.02231 0.00000 0.02230 -1.90640 D5 -3.12049 0.00040 0.00437 0.00000 0.00437 -3.11612 D6 -0.00225 0.00051 0.01349 0.00000 0.01349 0.01124 D7 -0.04803 0.00032 0.01642 0.00000 0.01643 -0.03160 D8 -3.06576 0.00023 -0.00913 0.00000 -0.00910 -3.07486 D9 -1.55504 -0.00068 0.01742 0.00000 0.01739 -1.53765 D10 1.71041 -0.00077 -0.00813 0.00000 -0.00814 1.70228 D11 3.08742 -0.00054 0.00236 0.00000 0.00235 3.08978 D12 0.06970 -0.00063 -0.02319 0.00000 -0.02318 0.04652 D13 -0.40127 0.00147 0.02130 0.00000 0.02138 -0.37989 D14 2.64614 0.00082 0.03183 0.00000 0.03168 2.67782 D15 1.69658 0.00072 0.02081 0.00000 0.02097 1.71755 D16 -1.53920 0.00007 0.03134 0.00000 0.03127 -1.50792 D17 -2.54181 0.00074 0.02362 0.00000 0.02372 -2.51809 D18 0.50560 0.00009 0.03415 0.00000 0.03402 0.53962 D19 0.01068 0.00036 0.00154 0.00000 0.00154 0.01222 D20 -3.13621 0.00026 0.00190 0.00000 0.00190 -3.13432 D21 -3.10813 0.00025 -0.00735 0.00000 -0.00736 -3.11549 D22 0.02816 0.00014 -0.00700 0.00000 -0.00700 0.02116 D23 -0.00286 -0.00012 -0.00045 0.00000 -0.00044 -0.00330 D24 3.12215 -0.00003 0.00322 0.00000 0.00324 3.12539 D25 -3.13868 -0.00000 -0.00082 0.00000 -0.00083 -3.13950 D26 -0.01366 0.00008 0.00285 0.00000 0.00285 -0.01081 D27 -3.12066 0.00006 -0.01304 0.00000 -0.01304 -3.13371 D28 0.01535 -0.00005 -0.01267 0.00000 -0.01266 0.00268 D29 -0.03106 0.00000 0.00756 0.00000 0.00757 -0.02349 D30 3.12060 0.00000 0.00171 0.00000 0.00173 3.12232 D31 3.12679 -0.00006 0.00400 0.00000 0.00401 3.13080 D32 -0.00473 -0.00007 -0.00185 0.00000 -0.00184 -0.00657 D33 0.05599 -0.00008 -0.01530 0.00000 -0.01529 0.04070 D34 3.07298 0.00008 0.01058 0.00000 0.01059 3.08358 D35 -3.09581 -0.00007 -0.00936 0.00000 -0.00934 -3.10515 D36 -0.07882 0.00009 0.01652 0.00000 0.01654 -0.06228 D37 3.13884 -0.00007 -0.00126 0.00000 -0.00126 3.13758 D38 -1.07602 0.00016 0.00004 0.00000 0.00004 -1.07598 D39 1.06822 -0.00008 -0.00180 0.00000 -0.00179 1.06642 D40 -2.92436 0.00030 -0.00907 0.00000 -0.00909 -2.93345 D41 -0.78608 0.00060 -0.00680 0.00000 -0.00684 -0.79292 D42 1.21746 -0.00000 -0.01144 0.00000 -0.01147 1.20599 D43 -0.08671 -0.00025 -0.01971 0.00000 -0.01968 -0.10639 D44 2.05157 0.00006 -0.01745 0.00000 -0.01742 2.03415 D45 -2.22808 -0.00054 -0.02208 0.00000 -0.02205 -2.25013 D46 -1.06943 -0.00030 -0.01669 0.00000 -0.01669 -1.08612 D47 1.07518 -0.00048 -0.01696 0.00000 -0.01695 1.05823 D48 -3.13767 -0.00039 -0.01626 0.00000 -0.01625 3.12927 D49 3.13639 0.00028 -0.01351 0.00000 -0.01352 3.12287 D50 -1.00219 0.00011 -0.01378 0.00000 -0.01378 -1.01597 D51 1.06815 0.00019 -0.01308 0.00000 -0.01308 1.05507 D52 1.00954 0.00015 -0.01352 0.00000 -0.01352 0.99603 D53 -3.12903 -0.00002 -0.01378 0.00000 -0.01378 3.14037 D54 -1.05869 0.00006 -0.01308 0.00000 -0.01308 -1.07177 Item Value Threshold Converged? Maximum Force 0.005794 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.106368 0.001800 NO RMS Displacement 0.025906 0.001200 NO Predicted change in Energy=-2.273982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242846 1.130152 -0.146711 2 6 0 0.276752 1.056419 1.234105 3 6 0 1.310469 0.356725 1.871881 4 6 0 2.314419 -0.253273 1.105185 5 6 0 2.274074 -0.162446 -0.280271 6 6 0 1.232910 0.504007 -0.921887 7 1 0 1.233797 0.618304 -1.998432 8 1 0 3.064904 -0.622347 -0.860400 9 1 0 3.127653 -0.784375 1.577836 10 8 0 1.257911 0.330056 3.222852 11 6 0 2.285510 -0.357798 3.947570 12 1 0 2.029709 -0.236357 4.996364 13 1 0 2.296090 -1.419533 3.692218 14 1 0 3.262926 0.087061 3.752928 15 1 0 -0.476591 1.542052 1.841361 16 6 0 -0.515487 -1.695158 -0.629443 17 8 0 -0.151094 -2.084202 0.358272 18 6 0 -1.182374 -1.533622 -1.900213 19 6 0 -1.962253 -2.812186 -2.288517 20 1 0 -1.290661 -3.659386 -2.408363 21 1 0 -2.728653 -3.049733 -1.553769 22 1 0 -2.442024 -2.603656 -3.244372 23 1 0 -1.835200 -0.660214 -1.791666 24 1 0 -0.407111 -1.280416 -2.626884 25 1 0 -0.547351 1.693631 -0.630216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383199 0.000000 3 C 2.410959 1.401749 0.000000 4 C 2.787925 2.425696 1.402796 0.000000 5 C 2.411335 2.787161 2.414505 1.389017 0.000000 6 C 1.404700 2.422334 2.798722 2.419124 1.392787 7 H 2.161676 3.399585 3.879899 3.399975 2.154953 8 H 3.397737 3.870271 3.391457 2.136111 1.083268 9 H 3.868021 3.410911 2.165810 1.080193 2.137277 10 O 3.608943 2.333537 1.352256 2.437415 3.680628 11 C 4.811404 3.660329 2.402027 2.844452 4.232367 12 H 5.613506 4.347266 3.260590 3.901617 5.282808 13 H 5.045204 4.031176 2.727667 2.837822 4.166704 14 H 5.041439 4.025091 2.724545 2.833025 4.160141 15 H 2.153993 1.082647 2.144648 3.399248 3.869471 16 C 2.964874 3.416377 3.714965 3.618887 3.201996 17 O 3.277541 3.288410 3.222624 3.160528 3.159482 18 C 3.493096 4.319874 4.900650 4.785319 4.056029 19 C 4.999182 5.691056 6.169409 6.029526 5.385224 20 H 5.514199 6.161426 6.419930 6.078094 5.428139 21 H 5.317994 5.802171 6.297105 6.350024 5.914854 22 H 5.544849 6.390982 7.001507 6.860517 6.081692 23 H 3.198369 4.069700 4.934670 5.077074 4.406611 24 H 3.519168 4.564614 5.086176 4.731816 3.734327 25 H 1.084296 2.135622 3.391062 3.871922 3.395280 6 7 8 9 10 6 C 0.000000 7 H 1.082595 0.000000 8 H 2.151431 2.487425 0.000000 9 H 3.390958 4.282976 2.444419 0.000000 10 O 4.148464 5.229290 4.565659 2.728364 0.000000 11 C 5.055916 6.116683 4.877911 2.550845 1.433289 12 H 6.017369 7.091621 5.960059 3.632099 2.015400 13 H 5.110805 6.137160 4.685393 2.359138 2.087865 14 H 5.113580 6.121905 4.671752 2.347067 2.088088 15 H 3.411081 4.303806 4.952406 4.297940 2.527044 16 C 2.824667 3.207215 3.744792 4.355925 4.699640 17 O 3.202047 3.843893 3.736954 3.731899 4.002469 18 C 3.307968 3.237023 4.466655 5.588786 5.972779 19 C 4.803528 4.697568 5.666324 6.705807 7.114656 20 H 5.090370 4.983930 5.530890 6.608855 7.356728 21 H 5.359322 5.417862 6.319673 7.016774 7.080380 22 H 5.343842 5.044308 6.319427 7.588463 8.007570 23 H 3.394882 3.331081 4.987956 5.999906 5.974392 24 H 2.963250 2.587019 3.950747 5.515458 6.291687 25 H 2.160927 2.490147 4.297106 4.951935 4.468159 11 12 13 14 15 11 C 0.000000 12 H 1.086348 0.000000 13 H 1.092061 1.780916 0.000000 14 H 1.091389 1.780887 1.791168 0.000000 15 H 3.959135 4.404353 4.459195 4.444668 0.000000 16 C 5.530205 6.344749 5.163108 6.054576 4.072582 17 O 4.669108 5.448150 4.188757 5.281440 3.931313 18 C 6.899663 7.717717 6.586957 7.371927 4.894618 19 C 7.934500 8.697135 7.472761 8.497481 6.182433 20 H 8.005458 8.807495 7.422857 8.528336 6.765931 21 H 7.915369 8.570959 7.444862 8.596483 6.138663 22 H 8.894800 9.670069 8.483404 9.420648 6.849416 23 H 7.071812 7.822693 6.907756 7.569136 4.460345 24 H 7.164137 8.071063 6.874423 7.486064 5.285487 25 H 5.761041 6.482631 6.038243 6.025880 2.477232 16 17 18 19 20 16 C 0.000000 17 O 1.122372 0.000000 18 C 1.444191 2.543114 0.000000 19 C 2.468483 3.288731 1.547164 0.000000 20 H 2.761094 3.381432 2.188336 1.087726 0.000000 21 H 2.754515 3.351412 2.193079 1.087958 1.780401 22 H 3.372649 4.300841 2.130364 1.089643 1.771754 23 H 2.040469 3.079965 1.095813 2.212235 3.109963 24 H 2.042920 3.102059 1.092335 2.208909 2.547137 25 H 3.388939 3.925067 3.525807 5.005427 5.689385 21 22 23 24 25 21 H 0.000000 22 H 1.771802 0.000000 23 H 2.562159 2.501111 0.000000 24 H 3.109922 2.504621 1.766827 0.000000 25 H 5.301937 5.374967 2.923715 3.584872 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.061598 1.527171 0.950188 2 6 0 1.001155 0.713159 1.298297 3 6 0 1.786110 0.122147 0.298572 4 6 0 1.497793 0.371914 -1.051363 5 6 0 0.434159 1.199872 -1.386827 6 6 0 -0.369474 1.764982 -0.399568 7 1 0 -1.163606 2.451865 -0.663306 8 1 0 0.232844 1.399404 -2.432355 9 1 0 2.099632 -0.061848 -1.836511 10 8 0 2.797366 -0.664385 0.731384 11 6 0 3.650793 -1.296294 -0.231253 12 1 0 4.374309 -1.860266 0.350651 13 1 0 3.080801 -1.976211 -0.867978 14 1 0 4.167416 -0.552557 -0.840420 15 1 0 1.252204 0.529678 2.335329 16 6 0 -1.835687 -0.624762 -0.055930 17 8 0 -1.017718 -1.367373 -0.253855 18 6 0 -3.111812 0.008522 0.181020 19 6 0 -4.274076 -1.000580 0.024264 20 1 0 -4.318109 -1.392925 -0.989281 21 1 0 -4.187976 -1.820570 0.734091 22 1 0 -5.191634 -0.450139 0.230236 23 1 0 -3.057445 0.433072 1.189786 24 1 0 -3.181458 0.838822 -0.525343 25 1 0 -0.648342 1.998951 1.730478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7133643 0.5052663 0.4649657 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 674.4620288179 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.03D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 -0.005390 0.000290 0.003088 Ang= -0.71 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= 11630883. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1962 1255. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1947 1935. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -539.266651204 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0043 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 -0.001417201 -0.000227529 -0.000165463 2 6 0.000635559 0.000356999 0.000457383 3 6 0.000032726 -0.000059007 0.001648665 4 6 0.000019253 0.000165220 -0.000044552 5 6 0.000830100 -0.000596903 0.000153418 6 6 -0.000565945 0.000782407 0.000069739 7 1 0.000035087 -0.000422378 -0.000373762 8 1 -0.000075106 0.000130172 -0.000227682 9 1 0.000076775 -0.000091404 0.000319118 10 8 0.000090599 -0.000103685 -0.001777078 11 6 -0.000940154 0.000432975 -0.000683390 12 1 0.000212109 -0.000065035 0.000091999 13 1 0.000302437 0.000065872 0.000082457 14 1 0.000225236 -0.000104140 0.000066257 15 1 -0.000075935 -0.000237219 -0.000028854 16 6 0.001066464 -0.000468182 -0.000359963 17 8 -0.001453518 -0.000337755 -0.000017519 18 6 -0.000531010 -0.000072312 0.000374212 19 6 -0.000233884 -0.000096580 0.000088868 20 1 0.000213944 -0.000245531 0.000092361 21 1 0.000256265 0.000151886 0.000345360 22 1 0.000203033 0.000129038 0.000165239 23 1 0.000712467 -0.000046474 0.000051698 24 1 -0.000042763 0.000788196 -0.000412214 25 1 0.000423463 0.000171370 0.000083702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777078 RMS 0.000506522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166787 RMS 0.000386392 Search for a local minimum. Step number 53 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 32 35 33 37 40 39 41 42 43 44 45 46 47 48 49 50 52 53 DE= -2.04D-04 DEPred=-2.27D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.0000D-01 5.4799D-01 Trust test= 8.98D-01 RLast= 1.83D-01 DXMaxT set to 2.00D-01 ITU= 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 ITU= 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 ITU= -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00079 0.00210 0.00477 0.00657 Eigenvalues --- 0.00924 0.01198 0.01366 0.01715 0.01795 Eigenvalues --- 0.02000 0.02161 0.02289 0.02600 0.02945 Eigenvalues --- 0.03253 0.03857 0.04483 0.04761 0.05000 Eigenvalues --- 0.05704 0.06145 0.08539 0.08894 0.09741 Eigenvalues --- 0.10402 0.11024 0.14198 0.15258 0.15626 Eigenvalues --- 0.15960 0.16025 0.16055 0.16158 0.16431 Eigenvalues --- 0.16707 0.16920 0.17482 0.17721 0.20247 Eigenvalues --- 0.21889 0.24382 0.24962 0.27355 0.29622 Eigenvalues --- 0.32287 0.33413 0.33838 0.34277 0.34605 Eigenvalues --- 0.34772 0.34817 0.34896 0.34990 0.35110 Eigenvalues --- 0.35324 0.35633 0.35716 0.35865 0.36423 Eigenvalues --- 0.37060 0.39164 0.40378 0.42862 0.44254 Eigenvalues --- 0.49689 0.54911 0.79528 1.32989 Eigenvalue 1 is 2.41D-05 Eigenvector: R3 A31 D40 D41 D42 1 -0.75022 -0.25219 0.21231 0.20441 0.19553 D43 D44 D45 A29 D53 1 0.17117 0.16327 0.15439 0.14045 0.12714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.44814109D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -1.87127 1.01759 -0.14198 0.67033 2.03215 RFO-DIIS coefs: -0.79662 0.21455 -0.12476 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06970522 RMS(Int)= 0.00178780 Iteration 2 RMS(Cart)= 0.00231150 RMS(Int)= 0.00011642 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00011639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61387 0.00004 0.00196 0.00097 0.00289 2.61676 R2 2.65450 0.00028 -0.00353 0.00136 -0.00222 2.65228 R3 5.60280 -0.00001 0.14950 0.00099 0.15050 5.75330 R4 2.04902 -0.00027 -0.00112 0.00063 -0.00049 2.04853 R5 2.64892 -0.00023 -0.00084 -0.00037 -0.00120 2.64772 R6 2.04591 -0.00007 0.00043 -0.00039 0.00004 2.04595 R7 2.65090 0.00004 -0.00146 -0.00092 -0.00232 2.64857 R8 2.55539 -0.00217 0.00056 -0.00026 0.00030 2.55569 R9 2.62486 0.00016 0.00349 -0.00052 0.00302 2.62788 R10 2.04127 0.00025 0.00064 0.00014 0.00078 2.04205 R11 2.63199 0.00079 -0.00085 0.00040 -0.00046 2.63152 R12 2.04708 0.00002 -0.00020 0.00034 0.00014 2.04722 R13 2.04581 0.00032 0.00101 0.00004 0.00106 2.04687 R14 2.70852 -0.00053 -0.00508 0.00116 -0.00392 2.70460 R15 2.05290 0.00004 0.00066 -0.00029 0.00037 2.05327 R16 2.06370 -0.00007 0.00164 -0.00065 0.00098 2.06468 R17 2.06243 0.00012 0.00119 -0.00034 0.00084 2.06327 R18 2.12098 -0.00038 -0.00218 -0.00109 -0.00327 2.11771 R19 2.72913 -0.00074 -0.01317 0.00238 -0.01078 2.71834 R20 2.92372 -0.00039 0.00844 -0.00435 0.00409 2.92780 R21 2.07079 -0.00045 0.00127 -0.00060 0.00068 2.07146 R22 2.06421 0.00044 0.00182 -0.00003 0.00179 2.06601 R23 2.05550 0.00030 0.00134 -0.00089 0.00045 2.05596 R24 2.05594 0.00001 -0.00085 0.00075 -0.00010 2.05584 R25 2.05913 -0.00019 -0.00157 0.00067 -0.00090 2.05823 A1 2.10581 -0.00014 0.00220 -0.00379 -0.00143 2.10438 A2 1.68908 0.00029 -0.04285 -0.00110 -0.04418 1.64490 A3 2.08371 0.00020 -0.00201 0.00199 -0.00035 2.08336 A4 1.22989 -0.00013 0.05836 0.00056 0.05909 1.28898 A5 2.09349 -0.00007 -0.00038 0.00174 0.00154 2.09503 A6 1.80926 -0.00006 -0.00642 0.00287 -0.00369 1.80557 A7 2.09311 -0.00005 -0.00140 0.00301 0.00154 2.09465 A8 2.11644 0.00004 0.00066 -0.00167 -0.00094 2.11549 A9 2.07355 0.00000 0.00071 -0.00131 -0.00053 2.07303 A10 2.08997 0.00044 0.00017 -0.00042 -0.00025 2.08971 A11 2.02165 -0.00035 0.00006 -0.00028 -0.00024 2.02142 A12 2.17155 -0.00009 -0.00019 0.00070 0.00050 2.17205 A13 2.08970 -0.00013 0.00016 -0.00086 -0.00066 2.08904 A14 2.11001 -0.00019 -0.00264 0.00144 -0.00123 2.10878 A15 2.08341 0.00032 0.00248 -0.00054 0.00192 2.08533 A16 2.10888 -0.00029 -0.00043 0.00108 0.00064 2.10952 A17 2.07739 0.00040 0.00392 -0.00232 0.00162 2.07901 A18 2.09691 -0.00011 -0.00351 0.00123 -0.00226 2.09465 A19 2.07825 0.00016 -0.00064 0.00102 0.00043 2.07868 A20 2.09703 0.00024 0.00490 -0.00081 0.00432 2.10135 A21 2.10366 -0.00039 -0.00351 0.00015 -0.00312 2.10054 A22 2.07916 -0.00050 -0.00377 0.00134 -0.00243 2.07673 A23 1.83971 0.00027 0.00482 -0.00219 0.00266 1.84237 A24 1.93403 0.00029 0.00320 -0.00028 0.00294 1.93697 A25 1.93509 0.00018 0.00281 -0.00072 0.00210 1.93719 A26 1.91422 -0.00015 -0.00195 0.00001 -0.00191 1.91231 A27 1.91505 -0.00022 -0.00312 0.00100 -0.00210 1.91295 A28 1.92401 -0.00034 -0.00556 0.00202 -0.00353 1.92047 A29 1.67497 0.00152 -0.01192 0.00252 -0.00967 1.66530 A30 1.72621 -0.00101 -0.03938 0.00645 -0.03319 1.69302 A31 2.86887 -0.00056 0.05111 -0.00988 0.04131 2.91018 A32 1.94032 -0.00139 -0.01076 0.00161 -0.00919 1.93113 A33 1.85156 0.00006 -0.00889 0.00445 -0.00444 1.84712 A34 1.85830 0.00070 0.00735 -0.00276 0.00455 1.86285 A35 1.96409 0.00068 0.00407 0.00024 0.00428 1.96837 A36 1.96314 0.00051 0.00911 -0.00250 0.00656 1.96970 A37 1.87964 -0.00058 -0.00138 -0.00086 -0.00223 1.87742 A38 1.93915 0.00006 0.00051 -0.00154 -0.00102 1.93813 A39 1.94553 -0.00053 -0.00875 0.00454 -0.00420 1.94133 A40 1.85871 -0.00019 0.00304 -0.00404 -0.00099 1.85772 A41 1.91696 0.00015 -0.00049 0.00175 0.00127 1.91823 A42 1.90102 0.00015 0.00234 0.00035 0.00269 1.90371 A43 1.90080 0.00038 0.00372 -0.00131 0.00241 1.90321 D1 0.00537 -0.00004 -0.00229 -0.00383 -0.00610 -0.00073 D2 3.13272 0.00003 0.00274 -0.00151 0.00126 3.13399 D3 1.24943 -0.00000 0.04046 -0.00354 0.03681 1.28624 D4 -1.90640 0.00007 0.04549 -0.00121 0.04417 -1.86223 D5 -3.11612 0.00018 0.00473 -0.00016 0.00457 -3.11155 D6 0.01124 0.00025 0.00976 0.00217 0.01193 0.02317 D7 -0.03160 0.00005 0.00682 0.00320 0.01002 -0.02158 D8 -3.07486 0.00000 -0.00992 -0.00107 -0.01091 -3.08577 D9 -1.53765 -0.00028 0.02425 0.00271 0.02687 -1.51078 D10 1.70228 -0.00033 0.00751 -0.00156 0.00594 1.70822 D11 3.08978 -0.00016 -0.00019 -0.00050 -0.00075 3.08903 D12 0.04652 -0.00021 -0.01693 -0.00477 -0.02167 0.02485 D13 -0.37989 0.00051 -0.04291 0.00350 -0.03875 -0.41865 D14 2.67782 0.00027 -0.03531 -0.00089 -0.03619 2.64163 D15 1.71755 0.00027 -0.03086 -0.00019 -0.03082 1.68673 D16 -1.50792 0.00003 -0.02326 -0.00458 -0.02826 -1.53618 D17 -2.51809 0.00021 -0.02318 0.00093 -0.02217 -2.54027 D18 0.53962 -0.00004 -0.01558 -0.00347 -0.01961 0.52001 D19 0.01222 0.00003 0.00047 0.00230 0.00273 0.01495 D20 -3.13432 0.00004 0.00323 0.00297 0.00619 -3.12813 D21 -3.11549 -0.00003 -0.00443 0.00003 -0.00445 -3.11994 D22 0.02116 -0.00003 -0.00167 0.00071 -0.00099 0.02017 D23 -0.00330 -0.00004 -0.00323 -0.00017 -0.00337 -0.00668 D24 3.12539 0.00002 -0.00311 0.00269 -0.00036 3.12503 D25 -3.13950 -0.00004 -0.00621 -0.00090 -0.00714 3.13654 D26 -0.01081 0.00002 -0.00610 0.00196 -0.00413 -0.01494 D27 -3.13371 0.00015 0.00072 -0.00118 -0.00049 -3.13419 D28 0.00268 0.00015 0.00360 -0.00048 0.00315 0.00583 D29 -0.02349 0.00007 0.00786 -0.00045 0.00746 -0.01603 D30 3.12232 0.00001 -0.00290 0.00449 0.00166 3.12398 D31 3.13080 0.00001 0.00777 -0.00328 0.00451 3.13532 D32 -0.00657 -0.00005 -0.00299 0.00166 -0.00129 -0.00786 D33 0.04070 -0.00007 -0.00971 -0.00098 -0.01068 0.03002 D34 3.08358 0.00002 0.00739 0.00325 0.01066 3.09424 D35 -3.10515 -0.00001 0.00112 -0.00598 -0.00481 -3.10997 D36 -0.06228 0.00008 0.01821 -0.00175 0.01653 -0.04575 D37 3.13758 -0.00002 0.00893 -0.00592 0.00301 3.14059 D38 -1.07598 0.00010 0.01117 -0.00732 0.00383 -1.07215 D39 1.06642 -0.00000 0.00828 -0.00545 0.00284 1.06926 D40 -2.93345 0.00018 0.03652 -0.00062 0.03582 -2.89763 D41 -0.79292 0.00023 0.02943 0.00349 0.03286 -0.76006 D42 1.20599 -0.00008 0.02716 0.00329 0.03035 1.23634 D43 -0.10639 -0.00007 -0.00399 -0.00605 -0.00996 -0.11635 D44 2.03415 -0.00002 -0.01107 -0.00195 -0.01292 2.02122 D45 -2.25013 -0.00033 -0.01335 -0.00215 -0.01544 -2.26557 D46 -1.08612 -0.00017 0.00326 -0.00078 0.00247 -1.08365 D47 1.05823 -0.00032 -0.00320 0.00361 0.00039 1.05862 D48 3.12927 -0.00027 -0.00166 0.00206 0.00039 3.12966 D49 3.12287 0.00025 0.01926 -0.00771 0.01155 3.13443 D50 -1.01597 0.00010 0.01280 -0.00332 0.00948 -1.00649 D51 1.05507 0.00015 0.01434 -0.00487 0.00947 1.06454 D52 0.99603 0.00011 0.01121 -0.00489 0.00632 1.00235 D53 3.14037 -0.00003 0.00474 -0.00050 0.00425 -3.13857 D54 -1.07177 0.00002 0.00628 -0.00204 0.00424 -1.06753 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.233590 0.001800 NO RMS Displacement 0.070983 0.001200 NO Predicted change in Energy=-1.350185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274999 1.141832 -0.178015 2 6 0 0.273009 1.034361 1.202536 3 6 0 1.309289 0.352509 1.853934 4 6 0 2.354793 -0.203290 1.104004 5 6 0 2.350261 -0.079953 -0.281122 6 6 0 1.309664 0.573020 -0.936835 7 1 0 1.336041 0.702757 -2.011868 8 1 0 3.171370 -0.498736 -0.850362 9 1 0 3.170688 -0.719568 1.589263 10 8 0 1.214296 0.285012 3.201318 11 6 0 2.241451 -0.388243 3.936201 12 1 0 1.950912 -0.311377 4.980353 13 1 0 2.301595 -1.440863 3.649655 14 1 0 3.209102 0.095473 3.788641 15 1 0 -0.516186 1.475140 1.798403 16 6 0 -0.507305 -1.765292 -0.631551 17 8 0 -0.117182 -2.134457 0.351995 18 6 0 -1.187981 -1.570434 -1.883729 19 6 0 -2.029325 -2.819297 -2.248277 20 1 0 -1.395052 -3.693902 -2.376461 21 1 0 -2.786548 -3.018368 -1.492949 22 1 0 -2.520956 -2.594484 -3.193814 23 1 0 -1.799273 -0.669714 -1.754819 24 1 0 -0.419609 -1.344074 -2.627798 25 1 0 -0.516882 1.695654 -0.669275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384730 0.000000 3 C 2.412800 1.401113 0.000000 4 C 2.788991 2.423904 1.401565 0.000000 5 C 2.410415 2.785302 2.414354 1.390614 0.000000 6 C 1.403526 2.421651 2.799467 2.420739 1.392543 7 H 2.163703 3.401822 3.881728 3.401093 2.153313 8 H 3.395950 3.868497 3.391928 2.138605 1.083344 9 H 3.869509 3.409160 2.164303 1.080604 2.140222 10 O 3.610584 2.332954 1.352414 2.436780 3.681169 11 C 4.809869 3.656704 2.398640 2.840492 4.229976 12 H 5.615092 4.347213 3.259895 3.898831 5.281681 13 H 5.042664 4.028683 2.724971 2.831034 4.159982 14 H 5.043629 4.023691 2.723683 2.833087 4.163095 15 H 2.154831 1.082669 2.143769 3.397328 3.867720 16 C 3.044513 3.436688 3.736674 3.693725 3.335993 17 O 3.341973 3.304099 3.236609 3.225768 3.272628 18 C 3.522237 4.294704 4.889191 4.831861 4.160413 19 C 5.028562 5.662114 6.167239 6.107517 5.527611 20 H 5.568353 6.160205 6.448499 6.193492 5.610565 21 H 5.330045 5.749012 6.272186 6.411100 6.040663 22 H 5.556299 6.348437 6.988226 6.925459 6.207688 23 H 3.173422 3.993016 4.871468 5.064255 4.442773 24 H 3.558601 4.561593 5.094448 4.788010 3.844096 25 H 1.084035 2.136566 3.391979 3.872599 3.394694 6 7 8 9 10 6 C 0.000000 7 H 1.083154 0.000000 8 H 2.149904 2.482159 0.000000 9 H 3.393430 4.284516 2.449599 0.000000 10 O 4.149259 5.231313 4.567331 2.726788 0.000000 11 C 5.053586 6.114701 4.877309 2.545855 1.431213 12 H 6.017181 7.092086 5.960021 3.626839 2.015750 13 H 5.106422 6.130273 4.679131 2.349639 2.088509 14 H 5.115275 6.125607 4.677057 2.345854 2.088091 15 H 3.410143 4.306447 4.950779 4.295757 2.525697 16 C 2.976958 3.375569 3.896753 4.421899 4.675312 17 O 3.320753 3.968562 3.864688 3.787193 3.968035 18 C 3.424797 3.399192 4.606552 5.637699 5.922104 19 C 4.937261 4.877136 5.863992 6.795271 7.060871 20 H 5.253060 5.188681 5.778432 6.739408 7.331581 21 H 5.475973 5.577795 6.500634 7.090358 6.996800 22 H 5.459000 5.210108 6.502807 7.667330 7.946151 23 H 3.446588 3.432192 5.055152 5.990483 5.878469 24 H 3.086259 2.766080 4.094997 5.573495 6.269143 25 H 2.160593 2.494338 4.295503 4.953026 4.468599 11 12 13 14 15 11 C 0.000000 12 H 1.086542 0.000000 13 H 1.092581 1.780301 0.000000 14 H 1.091835 1.780097 1.789752 0.000000 15 H 3.955621 4.404886 4.457589 4.443231 0.000000 16 C 5.506022 6.296837 5.130682 6.067308 4.050328 17 O 4.632379 5.387237 4.148026 5.277053 3.909026 18 C 6.857854 7.652025 6.543109 7.367861 4.825445 19 C 7.899197 8.624676 7.445976 8.507725 6.091584 20 H 8.000077 8.761259 7.419937 8.577067 6.702305 21 H 7.853279 8.466106 7.404330 8.575489 6.014911 22 H 8.853538 9.593080 8.451090 9.424655 6.745604 23 H 6.985298 7.717178 6.827894 7.509946 4.344203 24 H 7.147093 8.035533 6.842568 7.510695 5.248671 25 H 5.758597 6.483554 6.036117 6.026322 2.477511 16 17 18 19 20 16 C 0.000000 17 O 1.120643 0.000000 18 C 1.438485 2.542281 0.000000 19 C 2.457901 3.299502 1.549327 0.000000 20 H 2.748153 3.392536 2.189699 1.087965 0.000000 21 H 2.739919 3.363128 2.191948 1.087904 1.781348 22 H 3.362669 4.308424 2.131156 1.089167 1.773259 23 H 2.032536 3.068154 1.096171 2.217461 3.113767 24 H 2.042086 3.097633 1.093285 2.216192 2.556629 25 H 3.461165 3.984031 3.548606 5.016524 5.721275 21 22 23 24 25 21 H 0.000000 22 H 1.772896 0.000000 23 H 2.561145 2.509237 0.000000 24 H 3.113445 2.509892 1.766444 0.000000 25 H 5.296397 5.366087 2.901361 3.617350 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.049711 1.512307 1.010204 2 6 0 0.969732 0.631549 1.330326 3 6 0 1.772463 0.090604 0.317351 4 6 0 1.550354 0.458688 -1.016653 5 6 0 0.529675 1.351741 -1.324026 6 6 0 -0.289084 1.872261 -0.325093 7 1 0 -1.053135 2.600621 -0.567872 8 1 0 0.376780 1.642579 -2.356339 9 1 0 2.168613 0.064090 -1.810223 10 8 0 2.731608 -0.772058 0.723404 11 6 0 3.596667 -1.358020 -0.254703 12 1 0 4.271649 -2.002420 0.301824 13 1 0 3.028532 -1.955380 -0.971722 14 1 0 4.170911 -0.591247 -0.778540 15 1 0 1.167914 0.352244 2.357402 16 6 0 -1.862139 -0.648151 -0.137221 17 8 0 -1.034039 -1.363403 -0.379100 18 6 0 -3.113282 -0.003397 0.159720 19 6 0 -4.289859 -1.000891 0.014512 20 1 0 -4.367951 -1.366939 -1.007045 21 1 0 -4.183452 -1.838199 0.700900 22 1 0 -5.194717 -0.448798 0.264931 23 1 0 -3.013024 0.389296 1.178214 24 1 0 -3.195287 0.851396 -0.516946 25 1 0 -0.646290 1.946298 1.804481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6323472 0.5087639 0.4617855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.9317097319 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.00D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999588 -0.027785 0.004060 0.005955 Ang= -3.29 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= 11784972. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 252 230. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 275 224. Error on total polarization charges = 0.01819 SCF Done: E(RB3LYP) = -539.266595999 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0043 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 0.000034272 -0.000261290 0.000064980 2 6 0.000090365 0.000118509 0.000048867 3 6 0.000008172 -0.000049173 -0.000007318 4 6 -0.000070223 0.000093123 0.000159621 5 6 0.000015052 -0.000272051 -0.000051078 6 6 -0.000466760 0.000134875 0.000248792 7 1 -0.000244473 -0.000157760 -0.000096444 8 1 -0.000051278 0.000016615 -0.000041956 9 1 -0.000061115 0.000004134 -0.000016466 10 8 -0.000000005 -0.000008371 -0.000070956 11 6 -0.000164031 0.000036140 -0.000123675 12 1 0.000050782 0.000009070 0.000057446 13 1 0.000075427 0.000138996 0.000011164 14 1 0.000085756 -0.000016504 -0.000034514 15 1 -0.000012636 -0.000020958 0.000034230 16 6 -0.000045973 -0.000940681 0.001125856 17 8 -0.000006157 0.000746012 -0.000937921 18 6 -0.000339712 0.000487511 0.000306236 19 6 0.000080287 -0.000099628 0.000003580 20 1 0.000041876 0.000151717 -0.000122459 21 1 0.000180027 0.000023805 0.000139275 22 1 0.000083159 0.000058039 -0.000020693 23 1 0.000165694 -0.000279315 -0.000436150 24 1 0.000437621 0.000067159 -0.000253931 25 1 0.000113873 0.000020027 0.000013513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125856 RMS 0.000269179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168487 RMS 0.000264643 Search for a local minimum. Step number 54 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 35 34 33 37 40 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 5.52D-05 DEPred=-1.35D-04 R=-4.09D-01 Trust test=-4.09D-01 RLast= 2.17D-01 DXMaxT set to 1.00D-01 ITU= -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 ITU= -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 ITU= 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00005 0.00011 0.00102 0.00159 0.00507 Eigenvalues --- 0.00629 0.00859 0.01030 0.01396 0.01745 Eigenvalues --- 0.01765 0.02064 0.02294 0.02374 0.02832 Eigenvalues --- 0.02931 0.04151 0.04559 0.04890 0.05153 Eigenvalues --- 0.06021 0.06537 0.07687 0.08699 0.09794 Eigenvalues --- 0.10201 0.10489 0.14416 0.14645 0.15427 Eigenvalues --- 0.15920 0.15985 0.16032 0.16124 0.16149 Eigenvalues --- 0.16429 0.16953 0.17545 0.18110 0.20418 Eigenvalues --- 0.21854 0.23392 0.24950 0.27182 0.30501 Eigenvalues --- 0.31669 0.32106 0.33309 0.33917 0.34387 Eigenvalues --- 0.34549 0.34777 0.34871 0.34888 0.35044 Eigenvalues --- 0.35265 0.35268 0.35694 0.35802 0.35896 Eigenvalues --- 0.38543 0.39679 0.40058 0.42117 0.42546 Eigenvalues --- 0.49315 0.55245 0.79824 1.27869 Eigenvalue 1 is 5.34D-05 Eigenvector: R3 D44 D45 D43 A31 1 -0.84387 0.22277 0.20103 0.19297 -0.17970 A29 A2 D10 D40 D9 1 0.13181 0.12348 -0.10487 -0.08231 -0.07485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.21872667D-04. 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 EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32753 0.39515 0.00000 0.00000 0.27732 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14564968 RMS(Int)= 0.03746043 Iteration 2 RMS(Cart)= 0.03970323 RMS(Int)= 0.01781068 Iteration 3 RMS(Cart)= 0.03556196 RMS(Int)= 0.00199019 Iteration 4 RMS(Cart)= 0.00025991 RMS(Int)= 0.00198797 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00198797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61676 0.00001 -0.00154 0.00094 -0.00092 2.61584 R2 2.65228 -0.00051 0.00097 0.00518 0.00579 2.65807 R3 5.75330 -0.00044 -0.08085 -0.50757 -0.58841 5.16488 R4 2.04853 -0.00009 0.00018 -0.01029 -0.01011 2.03842 R5 2.64772 -0.00002 0.00060 0.00243 0.00305 2.65077 R6 2.04595 0.00001 -0.00009 0.00016 0.00007 2.04602 R7 2.64857 -0.00010 0.00124 0.00746 0.00905 2.65762 R8 2.55569 -0.00017 -0.00086 -0.01701 -0.01787 2.53782 R9 2.62788 0.00002 -0.00174 0.00441 0.00300 2.63088 R10 2.04205 -0.00004 -0.00042 0.00659 0.00617 2.04822 R11 2.63152 0.00000 0.00064 0.00381 0.00443 2.63596 R12 2.04722 -0.00001 -0.00007 0.00018 0.00012 2.04734 R13 2.04687 0.00007 -0.00049 0.00083 0.00035 2.04721 R14 2.70460 -0.00006 0.00180 0.00332 0.00512 2.70972 R15 2.05327 0.00004 -0.00016 -0.00192 -0.00208 2.05118 R16 2.06468 -0.00012 -0.00060 -0.00040 -0.00100 2.06368 R17 2.06327 0.00007 -0.00036 0.00083 0.00047 2.06374 R18 2.11771 -0.00108 0.00152 0.01403 0.01555 2.13326 R19 2.71834 0.00014 0.00595 0.01184 0.01779 2.73613 R20 2.92780 -0.00034 -0.00223 -0.02549 -0.02771 2.90009 R21 2.07146 -0.00036 -0.00091 -0.00247 -0.00338 2.06808 R22 2.06601 0.00049 -0.00085 -0.01294 -0.01379 2.05222 R23 2.05596 -0.00011 -0.00020 0.01174 0.01154 2.06750 R24 2.05584 -0.00002 -0.00004 -0.00888 -0.00893 2.04691 R25 2.05823 0.00000 0.00041 0.00090 0.00131 2.05953 A1 2.10438 0.00015 0.00037 0.00308 0.00470 2.10908 A2 1.64490 0.00087 0.02728 0.08814 0.11399 1.75890 A3 2.08336 0.00001 0.00072 0.00459 0.00334 2.08670 A4 1.28898 -0.00117 -0.03553 -0.05143 -0.08603 1.20296 A5 2.09503 -0.00015 -0.00098 -0.00911 -0.01035 2.08468 A6 1.80557 0.00017 0.00252 0.00527 0.00633 1.81190 A7 2.09465 -0.00016 -0.00069 -0.00102 -0.00244 2.09221 A8 2.11549 0.00011 0.00049 -0.00466 -0.00390 2.11159 A9 2.07303 0.00005 0.00017 0.00558 0.00602 2.07905 A10 2.08971 0.00005 0.00033 -0.00290 -0.00266 2.08706 A11 2.02142 0.00013 -0.00013 0.01303 0.01280 2.03421 A12 2.17205 -0.00019 -0.00020 -0.01016 -0.01046 2.16160 A13 2.08904 0.00001 0.00022 0.00599 0.00640 2.09544 A14 2.10878 -0.00001 0.00043 -0.00843 -0.00828 2.10050 A15 2.08533 0.00000 -0.00067 0.00220 0.00125 2.08658 A16 2.10952 -0.00012 -0.00055 -0.00626 -0.00690 2.10262 A17 2.07901 0.00012 -0.00057 0.00555 0.00496 2.08398 A18 2.09465 0.00001 0.00112 0.00068 0.00179 2.09644 A19 2.07868 0.00009 0.00020 0.00169 0.00116 2.07984 A20 2.10135 -0.00014 -0.00272 -0.00667 -0.00903 2.09232 A21 2.10054 0.00006 0.00175 0.00651 0.00864 2.10918 A22 2.07673 -0.00034 0.00147 -0.00429 -0.00282 2.07391 A23 1.84237 0.00010 -0.00116 0.00163 0.00047 1.84285 A24 1.93697 0.00003 -0.00146 0.00052 -0.00095 1.93602 A25 1.93719 0.00002 -0.00087 -0.00034 -0.00121 1.93598 A26 1.91231 0.00000 0.00092 0.00640 0.00731 1.91962 A27 1.91295 -0.00003 0.00093 -0.00176 -0.00083 1.91212 A28 1.92047 -0.00011 0.00158 -0.00600 -0.00443 1.91604 A29 1.66530 -0.00028 0.00356 0.06939 0.07566 1.74096 A30 1.69302 -0.00058 0.01863 0.04605 0.06705 1.76006 A31 2.91018 0.00093 -0.02095 -0.11304 -0.13663 2.77355 A32 1.93113 -0.00013 0.00504 0.00031 0.00532 1.93645 A33 1.84712 0.00027 0.00269 -0.01552 -0.01288 1.83424 A34 1.86285 -0.00006 -0.00230 0.02533 0.02310 1.88595 A35 1.96837 -0.00004 -0.00189 0.02188 0.02004 1.98841 A36 1.96970 0.00003 -0.00396 -0.01665 -0.02063 1.94907 A37 1.87742 -0.00006 0.00068 -0.01526 -0.01444 1.86297 A38 1.93813 -0.00007 0.00037 -0.00361 -0.00330 1.93483 A39 1.94133 -0.00019 0.00239 -0.01431 -0.01197 1.92936 A40 1.85772 -0.00010 0.00008 0.00329 0.00338 1.86110 A41 1.91823 0.00014 -0.00047 -0.00663 -0.00722 1.91101 A42 1.90371 0.00004 -0.00143 0.01044 0.00901 1.91272 A43 1.90321 0.00018 -0.00104 0.01205 0.01103 1.91425 D1 -0.00073 0.00022 0.00262 -0.01222 -0.00939 -0.01012 D2 3.13399 0.00020 -0.00093 -0.02983 -0.03054 3.10345 D3 1.28624 -0.00065 -0.02272 -0.02012 -0.04359 1.24265 D4 -1.86223 -0.00066 -0.02626 -0.03773 -0.06474 -1.92696 D5 -3.11155 0.00009 -0.00240 0.04156 0.03960 -3.07195 D6 0.02317 0.00007 -0.00594 0.02395 0.01845 0.04162 D7 -0.02158 -0.00001 -0.00421 0.02618 0.02185 0.00026 D8 -3.08577 -0.00012 0.00592 0.00326 0.00916 -3.07660 D9 -1.51078 -0.00029 -0.01537 -0.04771 -0.06304 -1.57383 D10 1.70822 -0.00040 -0.00525 -0.07063 -0.07573 1.63249 D11 3.08903 0.00012 0.00087 -0.02772 -0.02685 3.06218 D12 0.02485 0.00001 0.01099 -0.05064 -0.03953 -0.01468 D13 -0.41865 0.00017 0.02932 0.08521 0.10862 -0.31003 D14 2.64163 0.00053 0.02929 0.07098 0.11034 2.75197 D15 1.68673 0.00017 0.02389 0.06703 0.08147 1.76819 D16 -1.53618 0.00052 0.02386 0.05280 0.08318 -1.45300 D17 -2.54027 -0.00016 0.01852 0.05037 0.06030 -2.47997 D18 0.52001 0.00019 0.01849 0.03615 0.06201 0.58202 D19 0.01495 -0.00024 -0.00160 -0.00600 -0.00768 0.00728 D20 -3.12813 -0.00020 -0.00387 -0.02818 -0.03227 3.12279 D21 -3.11994 -0.00022 0.00186 0.01122 0.01312 -3.10682 D22 0.02017 -0.00019 -0.00041 -0.01096 -0.01147 0.00870 D23 -0.00668 0.00005 0.00220 0.00990 0.01207 0.00539 D24 3.12503 0.00011 0.00074 -0.01825 -0.01737 3.10766 D25 3.13654 0.00002 0.00468 0.03409 0.03853 -3.10811 D26 -0.01494 0.00007 0.00321 0.00594 0.00909 -0.00585 D27 -3.13419 0.00011 -0.00168 -0.02381 -0.02549 3.12350 D28 0.00583 0.00014 -0.00407 -0.04716 -0.05123 -0.04540 D29 -0.01603 0.00016 -0.00386 0.00448 0.00066 -0.01537 D30 3.12398 0.00005 -0.00086 -0.01566 -0.01645 3.10753 D31 3.13532 0.00010 -0.00242 0.03232 0.02992 -3.11795 D32 -0.00786 -0.00001 0.00058 0.01217 0.01281 0.00495 D33 0.03002 -0.00018 0.00482 -0.02240 -0.01749 0.01253 D34 3.09424 -0.00007 -0.00554 -0.00009 -0.00549 3.08875 D35 -3.10997 -0.00007 0.00179 -0.00208 -0.00026 -3.11023 D36 -0.04575 0.00004 -0.00857 0.02023 0.01174 -0.03401 D37 3.14059 -0.00004 -0.00222 -0.01060 -0.01282 3.12777 D38 -1.07215 0.00004 -0.00257 -0.00173 -0.00431 -1.07646 D39 1.06926 -0.00007 -0.00219 -0.00929 -0.01148 1.05779 D40 -2.89763 -0.00015 -0.02548 0.00358 -0.01891 -2.91654 D41 -0.76006 -0.00009 -0.02314 0.02059 0.00037 -0.75968 D42 1.23634 -0.00007 -0.02216 0.00748 -0.01184 1.22450 D43 -0.11635 -0.00001 0.00365 0.12103 0.12184 0.00548 D44 2.02122 0.00004 0.00599 0.13804 0.14111 2.16233 D45 -2.26557 0.00007 0.00697 0.12492 0.12890 -2.13667 D46 -1.08365 0.00005 -0.00424 0.01015 0.00594 -1.07770 D47 1.05862 0.00005 -0.00288 -0.01106 -0.01384 1.04478 D48 3.12966 0.00011 -0.00277 -0.00240 -0.00512 3.12454 D49 3.13443 -0.00018 -0.00985 0.01529 0.00536 3.13978 D50 -1.00649 -0.00019 -0.00850 -0.00592 -0.01443 -1.02092 D51 1.06454 -0.00013 -0.00839 0.00274 -0.00570 1.05884 D52 1.00235 -0.00009 -0.00634 0.03150 0.02513 1.02748 D53 -3.13857 -0.00009 -0.00498 0.01030 0.00534 -3.13323 D54 -1.06753 -0.00004 -0.00487 0.01896 0.01407 -1.05347 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.469481 0.001800 NO RMS Displacement 0.163696 0.001200 NO Predicted change in Energy=-4.042293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148674 1.015659 -0.117283 2 6 0 0.224896 0.999653 1.264766 3 6 0 1.284390 0.333634 1.898440 4 6 0 2.266537 -0.305768 1.121021 5 6 0 2.188189 -0.270457 -0.268527 6 6 0 1.129289 0.381049 -0.900971 7 1 0 1.087716 0.454319 -1.981028 8 1 0 2.967495 -0.739289 -0.857294 9 1 0 3.107392 -0.797134 1.596726 10 8 0 1.305160 0.379179 3.240465 11 6 0 2.354247 -0.304343 3.939280 12 1 0 2.173284 -0.116713 4.992953 13 1 0 2.320774 -1.377561 3.740135 14 1 0 3.332340 0.093068 3.659912 15 1 0 -0.509204 1.516969 1.869524 16 6 0 -0.527303 -1.584024 -0.622003 17 8 0 -0.236209 -2.051971 0.363211 18 6 0 -1.129828 -1.459283 -1.932657 19 6 0 -1.884196 -2.740188 -2.313973 20 1 0 -1.201878 -3.593994 -2.363498 21 1 0 -2.669717 -2.946359 -1.597224 22 1 0 -2.321105 -2.564078 -3.296768 23 1 0 -1.766297 -0.571194 -1.870369 24 1 0 -0.342431 -1.230503 -2.644722 25 1 0 -0.631044 1.583038 -0.600687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384243 0.000000 3 C 2.412083 1.402729 0.000000 4 C 2.786559 2.427568 1.406353 0.000000 5 C 2.415904 2.796192 2.424361 1.392203 0.000000 6 C 1.406592 2.427141 2.804105 2.419401 1.394889 7 H 2.161122 3.402503 3.886324 3.404417 2.160787 8 H 3.401942 3.879292 3.402657 2.143131 1.083405 9 H 3.870150 3.412833 2.166335 1.083870 2.145109 10 O 3.607914 2.335668 1.342959 2.425993 3.676248 11 C 4.802360 3.658902 2.390950 2.819625 4.211219 12 H 5.612114 4.352225 3.250993 3.877666 5.263747 13 H 5.032415 4.021356 2.719214 2.830449 4.160845 14 H 5.025346 4.026764 2.711966 2.782261 4.107782 15 H 2.152097 1.082705 2.148976 3.404022 3.878413 16 C 2.733138 3.286501 3.648599 3.532366 3.037153 17 O 3.128796 3.215250 3.218736 3.144398 3.074182 18 C 3.324980 4.255016 4.870349 4.710715 3.897675 19 C 4.802541 5.589460 6.101864 5.912205 5.183410 20 H 5.302676 6.025079 6.306497 5.914745 5.189157 21 H 5.082435 5.669284 6.213934 6.223196 5.703081 22 H 5.387342 6.323756 6.956041 6.757461 5.896157 23 H 3.042783 4.032553 4.932476 5.028182 4.277184 24 H 3.416779 4.536470 5.072809 4.673614 3.601670 25 H 1.078684 2.133750 3.387555 3.863656 3.390258 6 7 8 9 10 6 C 0.000000 7 H 1.083338 0.000000 8 H 2.153152 2.494202 0.000000 9 H 3.396984 4.294828 2.458685 0.000000 10 O 4.145169 5.226559 4.561355 2.708068 0.000000 11 C 5.039674 6.101616 4.855139 2.509508 1.433921 12 H 6.006332 7.081027 5.936645 3.587462 2.017613 13 H 5.104137 6.132530 4.686363 2.355816 2.089803 14 H 5.073265 6.081862 4.607720 2.258274 2.089798 15 H 3.413300 4.301876 4.961217 4.302239 2.542825 16 C 2.585272 2.934294 3.603131 4.330469 4.704332 17 O 3.063058 3.678277 3.671033 3.778339 4.070000 18 C 3.091085 2.929457 4.296842 5.554189 6.005855 19 C 4.562871 4.375842 5.446505 6.632118 7.124200 20 H 4.834697 4.666622 5.272728 6.486571 7.312711 21 H 5.097927 5.082344 6.098918 6.942296 7.089575 22 H 5.130188 4.739404 6.103292 7.519106 8.034175 23 H 3.198580 3.034685 4.843899 5.985369 6.038020 24 H 2.793515 2.307473 3.793652 5.484430 6.319894 25 H 2.152607 2.476587 4.290516 4.946691 4.466835 11 12 13 14 15 11 C 0.000000 12 H 1.085439 0.000000 13 H 1.092051 1.783548 0.000000 14 H 1.092084 1.778880 1.786743 0.000000 15 H 3.974974 4.429499 4.459402 4.471067 0.000000 16 C 5.544927 6.401085 5.213676 6.003688 3.977963 17 O 4.748993 5.566452 4.289127 5.310741 3.883405 18 C 6.924761 7.789551 6.640324 7.321036 4.868247 19 C 7.937312 8.759962 7.496050 8.421811 6.125001 20 H 7.949393 8.809118 7.387556 8.392558 6.672347 21 H 7.929271 8.654015 7.473522 8.538166 6.050409 22 H 8.906498 9.742104 8.513100 9.349720 6.828507 23 H 7.127560 7.926666 6.988000 7.551248 4.464024 24 H 7.174882 8.118092 6.919588 7.416481 5.287233 25 H 5.751997 6.483997 6.026700 6.006757 2.474097 16 17 18 19 20 16 C 0.000000 17 O 1.128874 0.000000 18 C 1.447899 2.533938 0.000000 19 C 2.457771 3.218202 1.534663 0.000000 20 H 2.743690 3.278001 2.178946 1.094073 0.000000 21 H 2.719733 3.250414 2.166833 1.083180 1.777964 22 H 3.366393 4.243170 2.121441 1.089858 1.784486 23 H 2.029618 3.085895 1.094383 2.217030 3.114332 24 H 2.061686 3.119897 1.085989 2.183022 2.530579 25 H 3.168832 3.781307 3.358370 4.816225 5.498638 21 22 23 24 25 21 H 0.000000 22 H 1.776547 0.000000 23 H 2.555814 2.512770 0.000000 24 H 3.075333 2.473608 1.749773 0.000000 25 H 5.066035 5.227210 2.746199 3.489611 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.151258 1.432074 0.916157 2 6 0 0.970084 0.708461 1.283721 3 6 0 1.787366 0.137206 0.297127 4 6 0 1.463485 0.313126 -1.060069 5 6 0 0.341718 1.055564 -1.418753 6 6 0 -0.479231 1.614720 -0.439415 7 1 0 -1.325605 2.233895 -0.711245 8 1 0 0.119943 1.211093 -2.467749 9 1 0 2.103371 -0.096051 -1.833305 10 8 0 2.869622 -0.531513 0.727333 11 6 0 3.726851 -1.154209 -0.238863 12 1 0 4.526725 -1.613090 0.333683 13 1 0 3.187631 -1.916999 -0.804521 14 1 0 4.145699 -0.413529 -0.923412 15 1 0 1.244212 0.595955 2.325088 16 6 0 -1.781187 -0.570855 0.020808 17 8 0 -1.015350 -1.385584 -0.134326 18 6 0 -3.080226 0.054181 0.155860 19 6 0 -4.204533 -0.980716 0.014044 20 1 0 -4.182919 -1.446203 -0.975829 21 1 0 -4.114990 -1.745999 0.775360 22 1 0 -5.142847 -0.441766 0.144007 23 1 0 -3.056529 0.553217 1.129553 24 1 0 -3.157421 0.835605 -0.594334 25 1 0 -0.739864 1.923329 1.674953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8685372 0.5055755 0.4754922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.7182670660 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.06D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998812 0.045912 -0.005674 -0.015300 Ang= 5.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11093787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 287 237. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 261 212. Error on total polarization charges = 0.01706 SCF Done: E(RB3LYP) = -539.265392638 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.003853212 0.003940184 0.003548382 2 6 0.000171801 0.000734368 -0.000417426 3 6 0.000879828 0.000581257 -0.003547366 4 6 0.002041607 -0.000546400 -0.004607446 5 6 0.002815794 0.002117146 0.005183299 6 6 -0.002560777 -0.003646377 -0.000048708 7 1 0.002097746 0.001025758 0.000990006 8 1 -0.000341108 -0.000165963 0.000397030 9 1 -0.002301618 0.000020134 -0.001873447 10 8 -0.001065487 -0.000995908 0.000884854 11 6 0.001321775 0.000506507 0.000112608 12 1 -0.000367446 -0.000173365 0.000382481 13 1 -0.000665719 0.000204905 0.000235482 14 1 -0.000446596 0.000375508 0.000527661 15 1 0.000041481 -0.000775551 0.000237487 16 6 0.012308787 -0.003326490 0.001137588 17 8 -0.006242615 0.000265017 -0.001763394 18 6 -0.004278088 0.001843389 0.001555725 19 6 0.001361918 -0.002848696 -0.000366612 20 1 -0.002742089 0.002891333 -0.000866290 21 1 -0.003607689 -0.001996818 0.000730457 22 1 -0.000330466 -0.001464997 0.000419497 23 1 -0.002268080 -0.000470048 -0.001726860 24 1 0.003801129 0.001169539 -0.000193888 25 1 -0.003477299 0.000735567 -0.000931122 ------------------------------------------------------------------- Cartesian Forces: Max 0.012308787 RMS 0.002528157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005881439 RMS 0.001765653 Search for a local minimum. Step number 55 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 35 33 37 40 39 41 42 43 44 45 46 47 48 49 50 52 54 55 53 DE= 1.26D-03 DEPred=-4.04D-04 R=-3.11D+00 Trust test=-3.11D+00 RLast= 5.54D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 ITU= -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00056 0.00194 0.00264 0.00384 Eigenvalues --- 0.00532 0.00937 0.01296 0.01605 0.01803 Eigenvalues --- 0.01961 0.02095 0.02295 0.02555 0.02756 Eigenvalues --- 0.02870 0.03936 0.04320 0.04779 0.05131 Eigenvalues --- 0.05327 0.06146 0.07450 0.09156 0.09697 Eigenvalues --- 0.10253 0.10712 0.13610 0.14459 0.15071 Eigenvalues --- 0.15367 0.15943 0.16004 0.16045 0.16180 Eigenvalues --- 0.16290 0.16602 0.17085 0.17782 0.19641 Eigenvalues --- 0.21515 0.21838 0.23845 0.25953 0.28280 Eigenvalues --- 0.30528 0.31793 0.33398 0.33950 0.34377 Eigenvalues --- 0.34607 0.34693 0.34811 0.34846 0.34963 Eigenvalues --- 0.35148 0.35287 0.35692 0.35758 0.35900 Eigenvalues --- 0.36370 0.37681 0.39972 0.40468 0.42741 Eigenvalues --- 0.49206 0.53095 0.77471 1.27988 RFO step: Lambda=-3.69808875D-04 EMin= 6.53414057D-05 Quartic linear search produced a step of -0.86852. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.06547331 RMS(Int)= 0.01657822 Iteration 2 RMS(Cart)= 0.03149698 RMS(Int)= 0.00016384 Iteration 3 RMS(Cart)= 0.00018384 RMS(Int)= 0.00014823 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61584 -0.00217 -0.00171 0.00223 0.00056 2.61640 R2 2.65807 0.00113 -0.00311 0.00309 0.00001 2.65809 R3 5.16488 0.00445 0.38034 -0.01169 0.36865 5.53354 R4 2.03842 0.00332 0.00921 0.00229 0.01150 2.04992 R5 2.65077 -0.00115 -0.00161 -0.00006 -0.00166 2.64911 R6 2.04602 -0.00026 -0.00010 -0.00079 -0.00088 2.04514 R7 2.65762 0.00059 -0.00584 -0.00194 -0.00781 2.64981 R8 2.53782 0.00213 0.01526 -0.00391 0.01135 2.54917 R9 2.63088 -0.00588 -0.00523 -0.00508 -0.01035 2.62053 R10 2.04822 -0.00262 -0.00603 -0.00148 -0.00751 2.04071 R11 2.63596 0.00061 -0.00345 0.00259 -0.00087 2.63508 R12 2.04734 -0.00039 -0.00023 0.00036 0.00014 2.04748 R13 2.04721 -0.00100 -0.00122 0.00043 -0.00079 2.04642 R14 2.70972 0.00005 -0.00104 -0.00037 -0.00140 2.70831 R15 2.05118 0.00041 0.00149 0.00069 0.00218 2.05336 R16 2.06368 -0.00023 0.00002 0.00077 0.00079 2.06447 R17 2.06374 -0.00040 -0.00114 0.00006 -0.00108 2.06266 R18 2.13326 -0.00326 -0.01067 0.00006 -0.01061 2.12265 R19 2.73613 0.00369 -0.00609 -0.00014 -0.00622 2.72991 R20 2.90009 0.00549 0.02052 -0.00197 0.01855 2.91864 R21 2.06808 0.00084 0.00235 0.00072 0.00307 2.07115 R22 2.05222 0.00313 0.01042 0.00141 0.01183 2.06405 R23 2.06750 -0.00392 -0.01042 -0.00151 -0.01192 2.05557 R24 2.04691 0.00347 0.00784 0.00242 0.01026 2.05718 R25 2.05953 -0.00048 -0.00035 0.00088 0.00053 2.06007 A1 2.10908 -0.00130 -0.00284 -0.00703 -0.01007 2.09902 A2 1.75890 -0.00183 -0.06064 0.01878 -0.04155 1.71735 A3 2.08670 0.00032 -0.00260 0.00735 0.00537 2.09206 A4 1.20296 0.00308 0.02339 -0.01788 0.00506 1.20801 A5 2.08468 0.00098 0.00766 -0.00097 0.00683 2.09151 A6 1.81190 -0.00122 -0.00229 0.00273 0.00091 1.81281 A7 2.09221 -0.00004 0.00078 0.00124 0.00193 2.09414 A8 2.11159 0.00050 0.00421 0.00114 0.00516 2.11676 A9 2.07905 -0.00045 -0.00477 -0.00182 -0.00678 2.07227 A10 2.08706 0.00086 0.00253 0.00352 0.00602 2.09308 A11 2.03421 -0.00391 -0.01091 -0.00207 -0.01297 2.02124 A12 2.16160 0.00306 0.00865 -0.00141 0.00725 2.16885 A13 2.09544 -0.00029 -0.00499 -0.00195 -0.00716 2.08827 A14 2.10050 0.00099 0.00825 -0.00215 0.00597 2.10647 A15 2.08658 -0.00069 -0.00275 0.00474 0.00186 2.08844 A16 2.10262 0.00031 0.00544 0.00002 0.00539 2.10801 A17 2.08398 -0.00038 -0.00572 0.00229 -0.00344 2.08053 A18 2.09644 0.00008 0.00041 -0.00222 -0.00182 2.09463 A19 2.07984 0.00044 -0.00138 0.00411 0.00286 2.08270 A20 2.09232 0.00091 0.00409 -0.00056 0.00360 2.09591 A21 2.10918 -0.00141 -0.00479 -0.00300 -0.00773 2.10145 A22 2.07391 0.00444 0.00456 0.00096 0.00553 2.07944 A23 1.84285 -0.00036 -0.00273 0.00454 0.00182 1.84467 A24 1.93602 -0.00051 -0.00173 0.00286 0.00114 1.93716 A25 1.93598 0.00022 -0.00078 0.00225 0.00148 1.93746 A26 1.91962 -0.00024 -0.00469 -0.00481 -0.00949 1.91013 A27 1.91212 -0.00000 0.00254 -0.00231 0.00022 1.91235 A28 1.91604 0.00084 0.00692 -0.00244 0.00447 1.92051 A29 1.74096 0.00143 -0.05731 -0.00503 -0.06269 1.67827 A30 1.76006 0.00342 -0.02940 0.01930 -0.01045 1.74961 A31 2.77355 -0.00515 0.08279 -0.01666 0.06603 2.83958 A32 1.93645 0.00061 0.00336 -0.00087 0.00249 1.93894 A33 1.83424 0.00219 0.01504 0.00896 0.02402 1.85826 A34 1.88595 -0.00249 -0.02402 -0.00113 -0.02515 1.86080 A35 1.98841 -0.00298 -0.02112 -0.00869 -0.02979 1.95862 A36 1.94907 0.00225 0.01222 0.00791 0.02016 1.96923 A37 1.86297 0.00034 0.01448 -0.00608 0.00847 1.87144 A38 1.93483 0.00004 0.00375 -0.00068 0.00307 1.93790 A39 1.92936 0.00297 0.01405 -0.00109 0.01297 1.94233 A40 1.86110 0.00138 -0.00208 -0.00285 -0.00492 1.85618 A41 1.91101 -0.00103 0.00517 0.00396 0.00913 1.92014 A42 1.91272 -0.00133 -0.01016 0.00110 -0.00906 1.90365 A43 1.91425 -0.00204 -0.01168 -0.00061 -0.01229 1.90196 D1 -0.01012 -0.00044 0.01346 -0.01425 -0.00083 -0.01095 D2 3.10345 -0.00010 0.02543 0.00919 0.03465 3.13810 D3 1.24265 0.00210 0.00589 -0.02448 -0.01825 1.22440 D4 -1.92696 0.00245 0.01786 -0.00103 0.01723 -1.90974 D5 -3.07195 -0.00053 -0.03836 -0.00479 -0.04335 -3.11530 D6 0.04162 -0.00019 -0.02639 0.01866 -0.00787 0.03375 D7 0.00026 -0.00046 -0.02767 -0.00258 -0.03013 -0.02986 D8 -3.07660 0.00083 0.00151 -0.01203 -0.01045 -3.08705 D9 -1.57383 -0.00055 0.03142 -0.01765 0.01383 -1.55999 D10 1.63249 0.00074 0.06061 -0.02710 0.03351 1.66600 D11 3.06218 -0.00040 0.02397 -0.01165 0.01232 3.07450 D12 -0.01468 0.00089 0.05316 -0.02111 0.03200 0.01731 D13 -0.31003 0.00059 -0.06068 0.07324 0.01242 -0.29760 D14 2.75197 -0.00138 -0.06440 0.06048 -0.00455 2.74742 D15 1.76819 -0.00017 -0.04398 0.05935 0.01582 1.78402 D16 -1.45300 -0.00214 -0.04770 0.04658 -0.00115 -1.45415 D17 -2.47997 0.00151 -0.03311 0.05600 0.02330 -2.45667 D18 0.58202 -0.00046 -0.03683 0.04324 0.00633 0.58835 D19 0.00728 0.00076 0.00429 0.02773 0.03207 0.03935 D20 3.12279 0.00100 0.02265 0.02934 0.05202 -3.10838 D21 -3.10682 0.00041 -0.00753 0.00468 -0.00270 -3.10952 D22 0.00870 0.00065 0.01083 0.00628 0.01725 0.02595 D23 0.00539 -0.00013 -0.00755 -0.02454 -0.03202 -0.02663 D24 3.10766 0.00028 0.01540 -0.00538 0.01002 3.11767 D25 -3.10811 -0.00028 -0.02726 -0.02627 -0.05343 3.12164 D26 -0.00585 0.00013 -0.00431 -0.00710 -0.01140 -0.01724 D27 3.12350 0.00054 0.02256 -0.02062 0.00199 3.12549 D28 -0.04540 0.00076 0.04176 -0.01885 0.02287 -0.02253 D29 -0.01537 -0.00079 -0.00705 0.00780 0.00073 -0.01464 D30 3.10753 0.00010 0.01285 0.01339 0.02625 3.13377 D31 -3.11795 -0.00123 -0.02990 -0.01106 -0.04097 3.12427 D32 0.00495 -0.00035 -0.01000 -0.00547 -0.01545 -0.01050 D33 0.01253 0.00109 0.02447 0.00582 0.03027 0.04280 D34 3.08875 -0.00012 -0.00450 0.01547 0.01096 3.09972 D35 -3.11023 0.00020 0.00441 0.00014 0.00456 -3.10567 D36 -0.03401 -0.00101 -0.02456 0.00979 -0.01475 -0.04876 D37 3.12777 0.00054 0.00852 -0.00687 0.00166 3.12943 D38 -1.07646 -0.00023 0.00041 -0.00840 -0.00800 -1.08446 D39 1.05779 0.00064 0.00750 -0.00796 -0.00046 1.05733 D40 -2.91654 0.00264 -0.01469 0.04764 0.03286 -2.88368 D41 -0.75968 0.00076 -0.02886 0.04228 0.01335 -0.74633 D42 1.22450 0.00110 -0.01607 0.03911 0.02295 1.24746 D43 0.00548 0.00016 -0.09716 0.02138 -0.07572 -0.07023 D44 2.16233 -0.00171 -0.11133 0.01602 -0.09522 2.06711 D45 -2.13667 -0.00137 -0.09854 0.01285 -0.08562 -2.22228 D46 -1.07770 0.00032 -0.00731 -0.01795 -0.02526 -1.10296 D47 1.04478 0.00106 0.01168 -0.01414 -0.00247 1.04231 D48 3.12454 0.00107 0.00411 -0.01718 -0.01308 3.11145 D49 3.13978 -0.00093 -0.01469 -0.02299 -0.03768 3.10210 D50 -1.02092 -0.00019 0.00430 -0.01918 -0.01489 -1.03582 D51 1.05884 -0.00018 -0.00327 -0.02222 -0.02551 1.03333 D52 1.02748 -0.00090 -0.02731 -0.01462 -0.04191 0.98557 D53 -3.13323 -0.00016 -0.00833 -0.01081 -0.01912 3.13084 D54 -1.05347 -0.00015 -0.01590 -0.01385 -0.02973 -1.08320 Item Value Threshold Converged? Maximum Force 0.005881 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.239601 0.001800 NO RMS Displacement 0.084944 0.001200 NO Predicted change in Energy=-2.837293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204504 1.128811 -0.125589 2 6 0 0.274861 1.076239 1.256161 3 6 0 1.316256 0.373774 1.878435 4 6 0 2.311848 -0.234957 1.100960 5 6 0 2.241216 -0.164164 -0.282154 6 6 0 1.182188 0.490575 -0.910008 7 1 0 1.153034 0.575806 -1.989174 8 1 0 3.018255 -0.630793 -0.875779 9 1 0 3.131601 -0.760397 1.567963 10 8 0 1.280986 0.343742 3.226603 11 6 0 2.300354 -0.371861 3.935687 12 1 0 2.070341 -0.243505 4.989869 13 1 0 2.278227 -1.435064 3.685496 14 1 0 3.288065 0.041677 3.724004 15 1 0 -0.466558 1.563992 1.875545 16 6 0 -0.522703 -1.663671 -0.623275 17 8 0 -0.219743 -2.049032 0.387379 18 6 0 -1.134602 -1.541550 -1.926176 19 6 0 -1.941613 -2.809355 -2.282294 20 1 0 -1.292024 -3.679144 -2.351054 21 1 0 -2.732380 -2.991308 -1.556584 22 1 0 -2.391594 -2.622856 -3.257559 23 1 0 -1.764693 -0.645468 -1.890807 24 1 0 -0.326548 -1.341069 -2.633185 25 1 0 -0.588104 1.693282 -0.605036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384538 0.000000 3 C 2.412920 1.401851 0.000000 4 C 2.793775 2.427475 1.402221 0.000000 5 C 2.417538 2.787752 2.411031 1.386725 0.000000 6 C 1.406600 2.420441 2.794107 2.417958 1.394426 7 H 2.162977 3.399091 3.876320 3.398398 2.155368 8 H 3.402379 3.871090 3.389934 2.136164 1.083477 9 H 3.873645 3.410487 2.162918 1.079896 2.138040 10 O 3.607262 2.330554 1.348964 2.432268 3.673063 11 C 4.810256 3.657796 2.399313 2.838054 4.223365 12 H 5.615382 4.348109 3.260476 3.896410 5.275388 13 H 5.039658 4.027628 2.731804 2.849775 4.166390 14 H 5.050700 4.029884 2.721110 2.812452 4.145789 15 H 2.155051 1.082239 2.143608 3.399373 3.869654 16 C 2.928221 3.416943 3.713691 3.612325 3.162931 17 O 3.246815 3.281271 3.233037 3.195156 3.171328 18 C 3.488000 4.355075 4.914289 4.769565 3.999518 19 C 4.976580 5.703619 6.169091 6.013806 5.337945 20 H 5.505336 6.170964 6.412320 6.063557 5.396223 21 H 5.258176 5.787916 6.286062 6.332791 5.861191 22 H 5.533892 6.416148 7.007593 6.842595 6.030018 23 H 3.184619 4.126435 4.973760 5.073202 4.343584 24 H 3.559545 4.618667 5.098451 4.704089 3.675032 25 H 1.084770 2.142313 3.396368 3.877918 3.399913 6 7 8 9 10 6 C 0.000000 7 H 1.082918 0.000000 8 H 2.151693 2.484870 0.000000 9 H 3.391974 4.284085 2.449800 0.000000 10 O 4.140396 5.222505 4.560413 2.719373 0.000000 11 C 5.047262 6.108877 4.871614 2.539301 1.433178 12 H 6.011343 7.086590 5.954356 3.619792 2.019170 13 H 5.101770 6.124666 4.690386 2.380624 2.090269 14 H 5.109823 6.122421 4.656502 2.305714 2.089741 15 H 3.410263 4.305303 4.952856 4.294665 2.523545 16 C 2.762182 3.112721 3.697159 4.355614 4.701549 17 O 3.177771 3.797670 3.753879 3.779665 4.004841 18 C 3.244941 3.117762 4.379388 5.569533 5.995042 19 C 4.746666 4.595876 5.596849 6.690308 7.118646 20 H 5.058151 4.920759 5.481550 6.591376 7.342633 21 H 5.278769 5.292247 6.253425 7.008996 7.078738 22 H 5.289268 4.940103 6.237600 7.567040 8.020779 23 H 3.307063 3.164541 4.889488 5.995832 6.036769 24 H 2.932668 2.505658 3.844565 5.472259 6.305543 25 H 2.161815 2.489207 4.298890 4.957688 4.471713 11 12 13 14 15 11 C 0.000000 12 H 1.086592 0.000000 13 H 1.092468 1.778881 0.000000 14 H 1.091511 1.779493 1.789419 0.000000 15 H 3.955694 4.404761 4.450181 4.453250 0.000000 16 C 5.515665 6.344142 5.144218 6.027354 4.082286 17 O 4.664149 5.448608 4.182630 5.273409 3.915291 18 C 6.894094 7.732287 6.568836 7.347865 4.954165 19 C 7.911950 8.692740 7.437086 8.458932 6.212051 20 H 7.960302 8.774866 7.363595 8.469242 6.784984 21 H 7.896515 8.571616 7.416703 8.563256 6.137118 22 H 8.878295 9.674205 8.451277 9.386185 6.898131 23 H 7.109676 7.887507 6.932808 7.584763 4.555466 24 H 7.140732 8.066020 6.835161 7.442531 5.365410 25 H 5.764214 6.490103 6.034159 6.040949 2.486919 16 17 18 19 20 16 C 0.000000 17 O 1.123258 0.000000 18 C 1.444606 2.539103 0.000000 19 C 2.465409 3.266509 1.544480 0.000000 20 H 2.763912 3.362450 2.185089 1.087763 0.000000 21 H 2.741597 3.313641 2.188902 1.088611 1.782955 22 H 3.369308 4.281562 2.126460 1.090140 1.773851 23 H 2.045951 3.089821 1.096006 2.206121 3.104583 24 H 2.045064 3.104259 1.092247 2.210752 2.545258 25 H 3.357639 3.889150 3.536694 4.991885 5.692718 21 22 23 24 25 21 H 0.000000 22 H 1.773474 0.000000 23 H 2.559509 2.484165 0.000000 24 H 3.109724 2.509428 1.761604 0.000000 25 H 5.239154 5.377499 2.916731 3.659110 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.069541 1.518664 0.950629 2 6 0 1.022621 0.739445 1.292600 3 6 0 1.797984 0.141146 0.289586 4 6 0 1.494546 0.371285 -1.059927 5 6 0 0.407645 1.165507 -1.392886 6 6 0 -0.398146 1.724323 -0.401498 7 1 0 -1.222073 2.374967 -0.667051 8 1 0 0.184069 1.344563 -2.437815 9 1 0 2.096900 -0.065509 -1.842587 10 8 0 2.817184 -0.631901 0.717761 11 6 0 3.643941 -1.294393 -0.247420 12 1 0 4.389639 -1.836884 0.327314 13 1 0 3.060727 -1.999717 -0.843965 14 1 0 4.138983 -0.572738 -0.899756 15 1 0 1.292215 0.572985 2.327420 16 6 0 -1.824835 -0.611169 -0.027753 17 8 0 -1.018472 -1.382607 -0.155701 18 6 0 -3.112235 0.025835 0.126238 19 6 0 -4.257975 -1.005052 0.026383 20 1 0 -4.282698 -1.467138 -0.958042 21 1 0 -4.168940 -1.770589 0.795213 22 1 0 -5.183722 -0.451159 0.183225 23 1 0 -3.094019 0.532448 1.097958 24 1 0 -3.171179 0.800594 -0.641407 25 1 0 -0.653626 2.000686 1.727304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7363030 0.5059123 0.4664095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.5041543951 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.98D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999965 0.008118 -0.001393 -0.001460 Ang= 0.96 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999926 -0.009237 0.000289 0.007892 Ang= -1.39 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= 11513043. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1651 210. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1346 730. Error on total polarization charges = 0.01701 SCF Done: E(RB3LYP) = -539.266640055 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.001912845 0.000898497 0.001096435 2 6 -0.001141344 -0.000292542 -0.001676863 3 6 -0.000309289 0.000540654 0.001018878 4 6 -0.000362305 -0.001105594 0.000037645 5 6 0.000656588 -0.000138442 -0.000869553 6 6 -0.002121071 -0.000339034 -0.000574450 7 1 0.000576142 0.000524637 0.000073142 8 1 -0.000090712 0.000263401 0.000000175 9 1 0.000362074 -0.000171313 -0.000054062 10 8 0.000308470 -0.000100298 0.000263556 11 6 0.000205248 0.000007104 0.000127125 12 1 -0.000249769 0.000354201 -0.000223342 13 1 -0.000113274 0.000376273 -0.000450789 14 1 -0.000005335 0.000197220 0.000082552 15 1 -0.000141580 0.000055408 0.000107436 16 6 0.001952542 0.000444233 -0.000465015 17 8 -0.001174882 -0.000573368 0.001029682 18 6 -0.001237069 0.001296624 -0.000489170 19 6 -0.000521973 0.000001535 -0.000284152 20 1 -0.000282562 -0.000467066 0.000071332 21 1 0.000449248 -0.000182213 -0.000204364 22 1 0.000158034 -0.000452889 0.000401800 23 1 0.001028547 -0.000478111 0.000740062 24 1 -0.000030766 -0.000218701 -0.000549518 25 1 0.000172192 -0.000440217 0.000791461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121071 RMS 0.000686710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529059 RMS 0.000430448 Search for a local minimum. Step number 56 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 32 35 33 37 40 39 41 42 43 44 45 46 47 48 49 50 52 54 55 56 53 DE= 1.11D-05 DEPred=-2.84D-04 R=-3.93D-02 Trust test=-3.93D-02 RLast= 2.33D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 ITU= 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65659. Iteration 1 RMS(Cart)= 0.03107713 RMS(Int)= 0.00042761 Iteration 2 RMS(Cart)= 0.00074401 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61640 -0.00153 -0.00166 0.00000 -0.00166 2.61474 R2 2.65809 -0.00063 -0.00236 0.00000 -0.00236 2.65573 R3 5.53354 0.00031 0.04548 0.00000 0.04548 5.57901 R4 2.04992 -0.00071 -0.00059 0.00000 -0.00059 2.04933 R5 2.64911 0.00003 -0.00013 0.00000 -0.00012 2.64899 R6 2.04514 0.00018 0.00051 0.00000 0.00051 2.04564 R7 2.64981 0.00114 0.00071 0.00000 0.00071 2.65052 R8 2.54917 -0.00017 0.00409 0.00000 0.00409 2.55326 R9 2.62053 0.00080 0.00284 0.00000 0.00284 2.62337 R10 2.04071 0.00034 0.00037 0.00000 0.00037 2.04108 R11 2.63508 0.00022 -0.00203 0.00000 -0.00204 2.63305 R12 2.04748 -0.00018 -0.00026 0.00000 -0.00026 2.04722 R13 2.04642 -0.00006 -0.00040 0.00000 -0.00040 2.04602 R14 2.70831 -0.00077 0.00014 0.00000 0.00014 2.70845 R15 2.05336 -0.00011 -0.00030 0.00000 -0.00030 2.05306 R16 2.06447 -0.00023 -0.00051 0.00000 -0.00051 2.06396 R17 2.06266 0.00003 -0.00015 0.00000 -0.00015 2.06250 R18 2.12265 0.00079 -0.00110 0.00000 -0.00110 2.12155 R19 2.72991 0.00056 -0.00051 0.00000 -0.00051 2.72939 R20 2.91864 0.00094 0.00333 0.00000 0.00333 2.92197 R21 2.07115 -0.00094 -0.00024 0.00000 -0.00024 2.07091 R22 2.06405 0.00031 0.00011 0.00000 0.00011 2.06416 R23 2.05557 0.00018 -0.00005 0.00000 -0.00005 2.05553 R24 2.05718 -0.00045 -0.00081 0.00000 -0.00081 2.05637 R25 2.06007 -0.00048 -0.00062 0.00000 -0.00062 2.05945 A1 2.09902 0.00085 0.00446 0.00000 0.00444 2.10346 A2 1.71735 -0.00001 -0.01856 0.00000 -0.01852 1.69883 A3 2.09206 -0.00069 -0.00549 0.00000 -0.00544 2.08662 A4 1.20801 -0.00019 0.01436 0.00000 0.01433 1.22234 A5 2.09151 -0.00015 0.00130 0.00000 0.00131 2.09282 A6 1.81281 0.00025 -0.00233 0.00000 -0.00229 1.81053 A7 2.09414 0.00010 -0.00068 0.00000 -0.00064 2.09350 A8 2.11676 -0.00003 -0.00021 0.00000 -0.00021 2.11655 A9 2.07227 -0.00007 0.00084 0.00000 0.00085 2.07312 A10 2.09308 -0.00032 -0.00204 0.00000 -0.00203 2.09105 A11 2.02124 -0.00031 0.00027 0.00000 0.00026 2.02150 A12 2.16885 0.00063 0.00178 0.00000 0.00177 2.17062 A13 2.08827 -0.00018 0.00093 0.00000 0.00095 2.08922 A14 2.10647 0.00031 0.00232 0.00000 0.00233 2.10880 A15 2.08844 -0.00013 -0.00330 0.00000 -0.00329 2.08514 A16 2.10801 -0.00033 0.00057 0.00000 0.00058 2.10858 A17 2.08053 0.00027 -0.00207 0.00000 -0.00207 2.07846 A18 2.09463 0.00006 0.00150 0.00000 0.00150 2.09613 A19 2.08270 -0.00011 -0.00292 0.00000 -0.00290 2.07980 A20 2.09591 0.00024 0.00073 0.00000 0.00073 2.09664 A21 2.10145 -0.00015 0.00145 0.00000 0.00145 2.10290 A22 2.07944 0.00015 -0.00018 0.00000 -0.00018 2.07926 A23 1.84467 -0.00054 -0.00326 0.00000 -0.00325 1.84142 A24 1.93716 -0.00051 -0.00205 0.00000 -0.00205 1.93511 A25 1.93746 0.00007 -0.00155 0.00000 -0.00155 1.93590 A26 1.91013 0.00059 0.00268 0.00000 0.00268 1.91281 A27 1.91235 0.00014 0.00177 0.00000 0.00177 1.91412 A28 1.92051 0.00023 0.00229 0.00000 0.00229 1.92281 A29 1.67827 0.00061 -0.00216 0.00000 -0.00214 1.67612 A30 1.74961 0.00042 -0.01537 0.00000 -0.01535 1.73426 A31 2.83958 -0.00114 0.01923 0.00000 0.01922 2.85880 A32 1.93894 -0.00050 0.00090 0.00000 0.00090 1.93985 A33 1.85826 -0.00062 -0.00440 0.00000 -0.00440 1.85386 A34 1.86080 0.00066 -0.00164 0.00000 -0.00164 1.85916 A35 1.95862 0.00076 0.00359 0.00000 0.00359 1.96221 A36 1.96923 -0.00026 -0.00400 0.00000 -0.00400 1.96523 A37 1.87144 -0.00005 0.00538 0.00000 0.00538 1.87683 A38 1.93790 0.00056 0.00082 0.00000 0.00082 1.93872 A39 1.94233 -0.00004 0.00210 0.00000 0.00210 1.94443 A40 1.85618 0.00041 0.00166 0.00000 0.00166 1.85784 A41 1.92014 -0.00042 -0.00209 0.00000 -0.00209 1.91805 A42 1.90365 -0.00038 -0.00173 0.00000 -0.00173 1.90193 A43 1.90196 -0.00012 -0.00076 0.00000 -0.00076 1.90120 D1 -0.01095 0.00030 0.01072 0.00000 0.01070 -0.00025 D2 3.13810 0.00006 -0.00353 0.00000 -0.00354 3.13455 D3 1.22440 0.00004 0.01644 0.00000 0.01647 1.24087 D4 -1.90974 -0.00020 0.00219 0.00000 0.00223 -1.90751 D5 -3.11530 0.00007 -0.00054 0.00000 -0.00056 -3.11586 D6 0.03375 -0.00017 -0.01478 0.00000 -0.01481 0.01894 D7 -0.02986 -0.00016 -0.00114 0.00000 -0.00114 -0.03100 D8 -3.08705 0.00013 0.00800 0.00000 0.00801 -3.07904 D9 -1.55999 0.00030 0.01467 0.00000 0.01468 -1.54532 D10 1.66600 0.00060 0.02382 0.00000 0.02383 1.68983 D11 3.07450 0.00005 0.01003 0.00000 0.01002 3.08452 D12 0.01731 0.00035 0.01918 0.00000 0.01917 0.03648 D13 -0.29760 -0.00015 -0.05403 0.00000 -0.05410 -0.35171 D14 2.74742 -0.00067 -0.04570 0.00000 -0.04571 2.70171 D15 1.78402 0.00077 -0.04364 0.00000 -0.04365 1.74037 D16 -1.45415 0.00024 -0.03531 0.00000 -0.03525 -1.48940 D17 -2.45667 0.00052 -0.04033 0.00000 -0.04035 -2.49702 D18 0.58835 -0.00000 -0.03200 0.00000 -0.03195 0.55640 D19 0.03935 -0.00039 -0.01781 0.00000 -0.01781 0.02153 D20 -3.10838 -0.00047 -0.01703 0.00000 -0.01703 -3.12541 D21 -3.10952 -0.00015 -0.00392 0.00000 -0.00392 -3.11344 D22 0.02595 -0.00023 -0.00314 0.00000 -0.00314 0.02280 D23 -0.02663 0.00033 0.01531 0.00000 0.01531 -0.01132 D24 3.11767 0.00002 0.00507 0.00000 0.00507 3.12275 D25 3.12164 0.00042 0.01447 0.00000 0.01447 3.13611 D26 -0.01724 0.00011 0.00422 0.00000 0.00423 -0.01301 D27 3.12549 0.00064 0.01575 0.00000 0.01575 3.14124 D28 -0.02253 0.00055 0.01656 0.00000 0.01656 -0.00597 D29 -0.01464 -0.00017 -0.00581 0.00000 -0.00581 -0.02045 D30 3.13377 -0.00027 -0.00752 0.00000 -0.00752 3.12626 D31 3.12427 0.00014 0.00429 0.00000 0.00430 3.12857 D32 -0.01050 0.00004 0.00258 0.00000 0.00259 -0.00791 D33 0.04280 0.00008 -0.00138 0.00000 -0.00137 0.04143 D34 3.09972 -0.00020 -0.01060 0.00000 -0.01059 3.08912 D35 -3.10567 0.00018 0.00034 0.00000 0.00034 -3.10533 D36 -0.04876 -0.00010 -0.00888 0.00000 -0.00888 -0.05763 D37 3.12943 0.00017 0.00535 0.00000 0.00535 3.13478 D38 -1.08446 0.00029 0.00556 0.00000 0.00556 -1.07889 D39 1.05733 0.00028 0.00597 0.00000 0.00597 1.06330 D40 -2.88368 0.00030 -0.03268 0.00000 -0.03267 -2.91635 D41 -0.74633 0.00054 -0.03059 0.00000 -0.03058 -0.77691 D42 1.24746 0.00049 -0.02722 0.00000 -0.02721 1.22024 D43 -0.07023 -0.00028 -0.02374 0.00000 -0.02375 -0.09398 D44 2.06711 -0.00005 -0.02165 0.00000 -0.02165 2.04546 D45 -2.22228 -0.00009 -0.01828 0.00000 -0.01829 -2.24057 D46 -1.10296 -0.00021 0.01106 0.00000 0.01106 -1.09190 D47 1.04231 -0.00039 0.01045 0.00000 0.01045 1.05276 D48 3.11145 -0.00030 0.01170 0.00000 0.01170 3.12315 D49 3.10210 0.00041 0.01364 0.00000 0.01364 3.11574 D50 -1.03582 0.00023 0.01303 0.00000 0.01303 -1.02279 D51 1.03333 0.00032 0.01427 0.00000 0.01427 1.04760 D52 0.98557 0.00011 0.00687 0.00000 0.00687 0.99244 D53 3.13084 -0.00007 0.00626 0.00000 0.00626 3.13710 D54 -1.08320 0.00002 0.00750 0.00000 0.00750 -1.07570 Item Value Threshold Converged? Maximum Force 0.001529 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.123381 0.001800 NO RMS Displacement 0.031153 0.001200 NO Predicted change in Energy=-1.484521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228886 1.129729 -0.139569 2 6 0 0.275807 1.063417 1.241707 3 6 0 1.312625 0.363157 1.873884 4 6 0 2.313648 -0.246180 1.103209 5 6 0 2.262386 -0.162399 -0.281539 6 6 0 1.214638 0.499633 -0.918215 7 1 0 1.204819 0.603841 -1.995849 8 1 0 3.048456 -0.624412 -0.866571 9 1 0 3.129447 -0.775043 1.573713 10 8 0 1.266482 0.335460 3.223937 11 6 0 2.291814 -0.361579 3.942991 12 1 0 2.045136 -0.237664 4.993766 13 1 0 2.291400 -1.423940 3.689434 14 1 0 3.272712 0.072851 3.742168 15 1 0 -0.473406 1.549610 1.853358 16 6 0 -0.517908 -1.684657 -0.626936 17 8 0 -0.173952 -2.072206 0.369007 18 6 0 -1.166565 -1.537100 -1.908954 19 6 0 -1.955046 -2.812861 -2.285246 20 1 0 -1.290278 -3.667724 -2.387568 21 1 0 -2.729559 -3.031603 -1.552838 22 1 0 -2.425140 -2.612377 -3.247801 23 1 0 -1.812515 -0.655772 -1.825516 24 1 0 -0.380245 -1.301749 -2.629676 25 1 0 -0.562469 1.693274 -0.621467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383662 0.000000 3 C 2.411663 1.401786 0.000000 4 C 2.789957 2.426319 1.402597 0.000000 5 C 2.413478 2.787364 2.413317 1.388227 0.000000 6 C 1.405354 2.421676 2.797149 2.418722 1.393348 7 H 2.162124 3.399418 3.878709 3.399441 2.155095 8 H 3.399341 3.870553 3.390943 2.136126 1.083340 9 H 3.869980 3.410780 2.164819 1.080091 2.137542 10 O 3.608413 2.332509 1.351126 2.435642 3.678050 11 C 4.811130 3.659485 2.401095 2.842209 4.229325 12 H 5.614237 4.347561 3.260556 3.899822 5.280313 13 H 5.043457 4.030003 2.729091 2.841860 4.166647 14 H 5.044775 4.026781 2.723363 2.825896 4.155276 15 H 2.154361 1.082507 2.144295 3.399303 3.869537 16 C 2.952287 3.416682 3.714632 3.616674 3.188511 17 O 3.267004 3.285729 3.225764 3.171998 3.163275 18 C 3.491415 4.332411 4.905835 4.780322 4.036829 19 C 4.991744 5.695755 6.169531 6.024220 5.369033 20 H 5.511525 6.165058 6.417404 6.072954 5.417017 21 H 5.297775 5.797490 6.293335 6.344061 5.896444 22 H 5.541509 6.400176 7.004023 6.854654 6.064157 23 H 3.193391 4.089566 4.948765 5.076457 4.385441 24 H 3.533237 4.583887 5.091147 4.722893 3.714212 25 H 1.084458 2.137953 3.392928 3.874021 3.396892 6 7 8 9 10 6 C 0.000000 7 H 1.082706 0.000000 8 H 2.151519 2.486539 0.000000 9 H 3.391311 4.283373 2.446269 0.000000 10 O 4.145728 5.227045 4.563884 2.725270 0.000000 11 C 5.053050 6.114198 4.875805 2.546775 1.433251 12 H 6.015385 7.090063 5.958169 3.627847 2.016697 13 H 5.107834 6.133107 4.687169 2.366361 2.088692 14 H 5.112434 6.122335 4.666577 2.332734 2.088657 15 H 3.410800 4.304337 4.952565 4.296832 2.525838 16 C 2.803157 3.174734 3.728338 4.355853 4.700441 17 O 3.193662 3.828156 3.742549 3.747851 4.002790 18 C 3.286332 3.196035 4.436887 5.582599 5.981034 19 C 4.784171 4.662869 5.642427 6.700472 7.116267 20 H 5.079416 4.962380 5.513601 6.602523 7.351972 21 H 5.331892 5.375132 6.296904 7.013939 7.079763 22 H 5.325370 5.008796 6.291464 7.581308 8.012565 23 H 3.364790 3.274131 4.954755 5.999331 5.996644 24 H 2.952581 2.558405 3.914502 5.501258 6.297377 25 H 2.161237 2.489798 4.297735 4.953952 4.469435 11 12 13 14 15 11 C 0.000000 12 H 1.086432 0.000000 13 H 1.092201 1.780220 0.000000 14 H 1.091430 1.780410 1.790569 0.000000 15 H 3.957986 4.404494 4.456156 4.447676 0.000000 16 C 5.525333 6.344705 5.156669 6.045387 4.076067 17 O 4.666862 5.447779 4.186101 5.278160 3.925623 18 C 6.898369 7.723413 6.581206 7.364394 4.915611 19 C 7.926887 8.695810 7.460442 8.484486 6.193097 20 H 7.989865 8.796272 7.402225 8.508022 6.772983 21 H 7.908689 8.570989 7.434785 8.584986 6.138396 22 H 8.889501 9.671921 8.472506 9.409337 6.866820 23 H 7.085742 7.845948 6.917143 7.575588 4.493443 24 H 7.157079 8.070417 6.861762 7.472217 5.313805 25 H 5.762259 6.485289 6.037007 6.031227 2.480591 16 17 18 19 20 16 C 0.000000 17 O 1.122676 0.000000 18 C 1.444333 2.541796 0.000000 19 C 2.467428 3.281147 1.546242 0.000000 20 H 2.762052 3.374991 2.187221 1.087739 0.000000 21 H 2.750084 3.338422 2.191645 1.088182 1.781278 22 H 3.371518 4.294291 2.129024 1.089814 1.772475 23 H 2.042353 3.083360 1.095879 2.210136 3.108132 24 H 2.043659 3.102944 1.092305 2.209545 2.546490 25 H 3.378230 3.912905 3.529571 5.001268 5.691143 21 22 23 24 25 21 H 0.000000 22 H 1.772377 0.000000 23 H 2.561230 2.495297 0.000000 24 H 3.109864 2.506276 1.765037 0.000000 25 H 5.280928 5.376412 2.920679 3.610578 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.064339 1.524546 0.949994 2 6 0 1.008677 0.722530 1.296300 3 6 0 1.790290 0.128791 0.295522 4 6 0 1.496683 0.371452 -1.054363 5 6 0 0.424922 1.187755 -1.389252 6 6 0 -0.379465 1.750962 -0.400729 7 1 0 -1.184002 2.425436 -0.665412 8 1 0 0.215863 1.380024 -2.434696 9 1 0 2.098655 -0.063570 -1.838571 10 8 0 2.804342 -0.652964 0.726915 11 6 0 3.648554 -1.295588 -0.236696 12 1 0 4.379787 -1.851986 0.343006 13 1 0 3.073851 -1.984553 -0.859549 14 1 0 4.157857 -0.559398 -0.861080 15 1 0 1.266185 0.545159 2.332665 16 6 0 -1.832013 -0.620094 -0.045923 17 8 0 -1.017634 -1.373056 -0.219812 18 6 0 -3.112417 0.014930 0.162426 19 6 0 -4.268590 -1.002538 0.024992 20 1 0 -4.305785 -1.419208 -0.979088 21 1 0 -4.181131 -1.804215 0.755611 22 1 0 -5.189233 -0.450818 0.213978 23 1 0 -3.070673 0.468188 1.159304 24 1 0 -3.178754 0.826550 -0.565587 25 1 0 -0.650098 2.000066 1.728978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7213155 0.5054732 0.4654278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 674.8141729046 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.02D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002891 -0.000483 -0.000522 Ang= 0.34 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999985 -0.005228 0.000909 0.000938 Ang= -0.62 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= 11536563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1954 1246. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1660 567. Error on total polarization charges = 0.01747 SCF Done: E(RB3LYP) = -539.266676031 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0043 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 -0.000272759 0.000133250 0.000263322 2 6 0.000033301 0.000125700 -0.000281146 3 6 -0.000090443 0.000151834 0.001433033 4 6 -0.000117572 -0.000271400 -0.000025711 5 6 0.000755816 -0.000410212 -0.000186182 6 6 -0.001015982 0.000411591 -0.000132325 7 1 0.000173641 -0.000129821 -0.000233829 8 1 -0.000081726 0.000175583 -0.000149939 9 1 0.000177722 -0.000120061 0.000194404 10 8 0.000165874 -0.000098560 -0.001074096 11 6 -0.000553635 0.000284128 -0.000401535 12 1 0.000052951 0.000077738 -0.000019402 13 1 0.000166630 0.000177793 -0.000103124 14 1 0.000138641 -0.000000268 0.000067341 15 1 -0.000096870 -0.000136428 0.000019048 16 6 0.001385086 -0.000127207 -0.000358944 17 8 -0.001311799 -0.000432383 0.000259134 18 6 -0.000918268 0.000529464 0.000140416 19 6 -0.000310175 -0.000081454 -0.000072690 20 1 0.000066658 -0.000344044 0.000066281 21 1 0.000412369 -0.000014783 0.000099608 22 1 0.000199646 -0.000073770 0.000248355 23 1 0.000821657 -0.000287169 0.000373839 24 1 -0.000125934 0.000493305 -0.000435694 25 1 0.000345172 -0.000032827 0.000309836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433033 RMS 0.000429056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469388 RMS 0.000318927 Search for a local minimum. Step number 57 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 33 37 40 39 41 42 43 44 45 46 47 48 49 50 52 54 55 53 56 57 ITU= 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 ITU= 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00043 0.00143 0.00310 0.00356 Eigenvalues --- 0.00741 0.01101 0.01479 0.01718 0.01809 Eigenvalues --- 0.01969 0.02098 0.02237 0.02555 0.02829 Eigenvalues --- 0.02921 0.03377 0.04436 0.04731 0.05284 Eigenvalues --- 0.05644 0.06230 0.07912 0.09619 0.09702 Eigenvalues --- 0.10295 0.11321 0.13105 0.14581 0.15154 Eigenvalues --- 0.15673 0.15860 0.15976 0.16041 0.16240 Eigenvalues --- 0.16355 0.16701 0.17076 0.18524 0.20128 Eigenvalues --- 0.21606 0.22045 0.23772 0.26343 0.28196 Eigenvalues --- 0.31036 0.32257 0.33530 0.33616 0.34338 Eigenvalues --- 0.34666 0.34756 0.34821 0.34903 0.35067 Eigenvalues --- 0.35143 0.35453 0.35656 0.35852 0.35932 Eigenvalues --- 0.37643 0.39369 0.40391 0.41317 0.45608 Eigenvalues --- 0.49581 0.54504 0.80291 1.26915 Eigenvalue 1 is 3.77D-05 Eigenvector: R3 D45 D44 A31 D43 1 0.57277 0.25563 0.23928 0.23186 0.22467 D42 D16 A4 D41 D14 1 0.16930 0.16665 0.15527 0.15295 0.14971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 RFO step: Lambda=-3.78456111D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.33604 1.33604 Iteration 1 RMS(Cart)= 0.11623816 RMS(Int)= 0.02321384 Iteration 2 RMS(Cart)= 0.03845203 RMS(Int)= 0.00473027 Iteration 3 RMS(Cart)= 0.00835865 RMS(Int)= 0.00213009 Iteration 4 RMS(Cart)= 0.00001376 RMS(Int)= 0.00213008 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00213008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61474 -0.00055 0.00221 -0.02325 -0.02158 2.59316 R2 2.65573 0.00001 0.00315 0.01248 0.01507 2.67080 R3 5.57901 0.00007 -0.06076 -0.37638 -0.43714 5.14188 R4 2.04933 -0.00042 0.00079 0.01474 0.01552 2.06485 R5 2.64899 -0.00023 0.00016 0.00235 0.00252 2.65151 R6 2.04564 0.00001 -0.00068 -0.00173 -0.00241 2.04323 R7 2.65052 0.00042 -0.00095 0.00416 0.00376 2.65428 R8 2.55326 -0.00147 -0.00546 -0.00402 -0.00947 2.54378 R9 2.62337 0.00043 -0.00379 -0.00887 -0.01212 2.61125 R10 2.04108 0.00029 -0.00049 -0.00224 -0.00273 2.03834 R11 2.63305 0.00065 0.00272 0.00635 0.00908 2.64212 R12 2.04722 -0.00004 0.00035 0.00045 0.00080 2.04801 R13 2.04602 0.00021 0.00054 -0.00506 -0.00452 2.04150 R14 2.70845 -0.00064 -0.00018 0.00794 0.00776 2.71621 R15 2.05306 -0.00001 0.00040 0.00020 0.00060 2.05366 R16 2.06396 -0.00014 0.00067 -0.00631 -0.00563 2.05833 R17 2.06250 0.00008 0.00020 -0.00529 -0.00509 2.05742 R18 2.12155 -0.00003 0.00147 0.00208 0.00355 2.12510 R19 2.72939 -0.00031 0.00069 0.02977 0.03046 2.75985 R20 2.92197 0.00010 -0.00445 0.00810 0.00365 2.92563 R21 2.07091 -0.00068 0.00032 -0.00318 -0.00286 2.06805 R22 2.06416 0.00032 -0.00015 0.00172 0.00158 2.06573 R23 2.05553 0.00028 0.00006 -0.01173 -0.01166 2.04386 R24 2.05637 -0.00023 0.00108 0.01302 0.01410 2.07047 R25 2.05945 -0.00030 0.00082 0.00397 0.00479 2.06424 A1 2.10346 0.00020 -0.00593 -0.00180 -0.00597 2.09749 A2 1.69883 0.00028 0.02474 0.06702 0.08940 1.78823 A3 2.08662 -0.00016 0.00727 -0.01584 -0.00891 2.07771 A4 1.22234 -0.00027 -0.01914 -0.13084 -0.14854 1.07380 A5 2.09282 -0.00004 -0.00175 0.01992 0.01359 2.10641 A6 1.81053 0.00008 0.00306 -0.02191 -0.01667 1.79386 A7 2.09350 0.00007 0.00085 0.00993 0.00953 2.10303 A8 2.11655 -0.00003 0.00028 -0.00013 0.00081 2.11736 A9 2.07312 -0.00005 -0.00113 -0.00987 -0.01033 2.06279 A10 2.09105 0.00016 0.00271 -0.00183 0.00067 2.09172 A11 2.02150 -0.00044 -0.00035 -0.02397 -0.02428 1.99722 A12 2.17062 0.00028 -0.00237 0.02589 0.02356 2.19417 A13 2.08922 -0.00016 -0.00127 -0.00832 -0.00925 2.07997 A14 2.10880 -0.00002 -0.00311 0.00904 0.00569 2.11449 A15 2.08514 0.00018 0.00440 -0.00067 0.00349 2.08863 A16 2.10858 -0.00028 -0.00077 0.01109 0.01000 2.11858 A17 2.07846 0.00033 0.00276 -0.01571 -0.01298 2.06549 A18 2.09613 -0.00005 -0.00200 0.00449 0.00245 2.09858 A19 2.07980 0.00000 0.00388 -0.01050 -0.00833 2.07147 A20 2.09664 0.00027 -0.00098 0.00611 0.00533 2.10197 A21 2.10290 -0.00027 -0.00194 -0.00111 -0.00280 2.10010 A22 2.07926 -0.00017 0.00024 0.03063 0.03087 2.11012 A23 1.84142 -0.00003 0.00435 -0.02026 -0.01601 1.82540 A24 1.93511 0.00002 0.00274 -0.01114 -0.00846 1.92664 A25 1.93590 0.00014 0.00208 -0.00898 -0.00695 1.92895 A26 1.91281 0.00011 -0.00359 0.00124 -0.00248 1.91033 A27 1.91412 -0.00009 -0.00237 0.01077 0.00832 1.92244 A28 1.92281 -0.00013 -0.00307 0.02664 0.02355 1.94636 A29 1.67612 0.00132 0.00287 0.08313 0.07998 1.75610 A30 1.73426 -0.00058 0.02051 0.06167 0.07705 1.81131 A31 2.85880 -0.00079 -0.02568 -0.16190 -0.18390 2.67490 A32 1.93985 -0.00102 -0.00121 0.02180 0.02032 1.96017 A33 1.85386 -0.00028 0.00588 -0.01344 -0.00740 1.84646 A34 1.85916 0.00073 0.00219 0.00830 0.00998 1.86913 A35 1.96221 0.00080 -0.00479 -0.01386 -0.01855 1.94367 A36 1.96523 0.00014 0.00535 0.01013 0.01506 1.98029 A37 1.87683 -0.00038 -0.00719 -0.01404 -0.02115 1.85567 A38 1.93872 0.00022 -0.00110 0.01555 0.01387 1.95259 A39 1.94443 -0.00030 -0.00281 0.04877 0.04550 1.98994 A40 1.85784 0.00000 -0.00222 -0.01659 -0.01861 1.83923 A41 1.91805 -0.00009 0.00279 -0.00611 -0.00432 1.91373 A42 1.90193 -0.00003 0.00231 -0.02136 -0.01900 1.88293 A43 1.90120 0.00020 0.00102 -0.02289 -0.02156 1.87964 D1 -0.00025 0.00009 -0.01430 0.04709 0.03301 0.03276 D2 3.13455 0.00006 0.00474 0.03462 0.03947 -3.10916 D3 1.24087 -0.00008 -0.02201 -0.06611 -0.08888 1.15199 D4 -1.90751 -0.00011 -0.00298 -0.07858 -0.08241 -1.98992 D5 -3.11586 0.00014 0.00075 -0.05420 -0.05277 3.11456 D6 0.01894 0.00011 0.01978 -0.06667 -0.04630 -0.02736 D7 -0.03100 -0.00001 0.00152 -0.06285 -0.06122 -0.09222 D8 -3.07904 0.00003 -0.01070 0.00402 -0.00652 -3.08556 D9 -1.54532 -0.00011 -0.01961 -0.06585 -0.08619 -1.63150 D10 1.68983 -0.00007 -0.03183 0.00102 -0.03149 1.65834 D11 3.08452 -0.00006 -0.01339 0.03826 0.02564 3.11016 D12 0.03648 -0.00002 -0.02561 0.10513 0.08034 0.11682 D13 -0.35171 0.00015 0.07228 -0.00473 0.07673 -0.27497 D14 2.70171 -0.00015 0.06106 -0.08335 -0.02763 2.67409 D15 1.74037 0.00028 0.05831 -0.02190 0.04002 1.78039 D16 -1.48940 -0.00001 0.04710 -0.10052 -0.06434 -1.55374 D17 -2.49702 0.00019 0.05391 -0.00596 0.05695 -2.44008 D18 0.55640 -0.00010 0.04269 -0.08458 -0.04741 0.50898 D19 0.02153 -0.00013 0.02380 -0.01418 0.00958 0.03112 D20 -3.12541 -0.00014 0.02276 0.00472 0.02711 -3.09829 D21 -3.11344 -0.00010 0.00524 -0.00205 0.00328 -3.11016 D22 0.02280 -0.00011 0.00420 0.01684 0.02081 0.04361 D23 -0.01132 0.00010 -0.02046 -0.00206 -0.02267 -0.03399 D24 3.12275 0.00004 -0.00678 0.00701 0.00020 3.12295 D25 3.13611 0.00011 -0.01933 -0.02250 -0.04216 3.09394 D26 -0.01301 0.00005 -0.00565 -0.01343 -0.01929 -0.03230 D27 3.14124 0.00029 -0.02104 0.06659 0.04557 -3.09638 D28 -0.00597 0.00028 -0.02212 0.08635 0.06420 0.05823 D29 -0.02045 -0.00001 0.00776 -0.01469 -0.00700 -0.02745 D30 3.12626 -0.00008 0.01005 0.01298 0.02295 -3.13398 D31 3.12857 0.00005 -0.00575 -0.02368 -0.02954 3.09902 D32 -0.00791 -0.00001 -0.00346 0.00399 0.00041 -0.00750 D33 0.04143 -0.00003 0.00184 0.04669 0.04858 0.09001 D34 3.08912 -0.00004 0.01415 -0.02003 -0.00561 3.08351 D35 -3.10533 0.00003 -0.00046 0.01868 0.01802 -3.08730 D36 -0.05763 0.00002 0.01186 -0.04804 -0.03617 -0.09380 D37 3.13478 0.00004 -0.00715 0.03971 0.03252 -3.11589 D38 -1.07889 0.00015 -0.00743 0.02350 0.01617 -1.06273 D39 1.06330 0.00009 -0.00798 0.04349 0.03547 1.09876 D40 -2.91635 -0.00007 0.04365 -0.07301 -0.03268 -2.94903 D41 -0.77691 0.00012 0.04085 -0.08574 -0.04828 -0.82519 D42 1.22024 -0.00010 0.03636 -0.10409 -0.07123 1.14901 D43 -0.09398 -0.00023 0.03173 -0.17991 -0.14469 -0.23867 D44 2.04546 -0.00003 0.02893 -0.19263 -0.16029 1.88517 D45 -2.24057 -0.00026 0.02444 -0.21098 -0.18324 -2.42382 D46 -1.09190 -0.00022 -0.01478 0.04444 0.02925 -1.06265 D47 1.05276 -0.00038 -0.01397 0.08245 0.06867 1.12143 D48 3.12315 -0.00030 -0.01563 0.07158 0.05574 -3.10430 D49 3.11574 0.00030 -0.01822 0.05588 0.03742 -3.13003 D50 -1.02279 0.00013 -0.01741 0.09389 0.07684 -0.94595 D51 1.04760 0.00022 -0.01907 0.08302 0.06391 1.11151 D52 0.99244 0.00010 -0.00918 0.07709 0.06777 1.06020 D53 3.13710 -0.00006 -0.00836 0.11510 0.10719 -3.03890 D54 -1.07570 0.00002 -0.01002 0.10423 0.09426 -0.98144 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.444377 0.001800 NO RMS Displacement 0.130130 0.001200 NO Predicted change in Energy=-2.782124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189627 1.075927 -0.110374 2 6 0 0.306310 1.058292 1.256784 3 6 0 1.339650 0.337160 1.873967 4 6 0 2.284711 -0.341888 1.087445 5 6 0 2.155942 -0.320994 -0.288198 6 6 0 1.088230 0.333613 -0.909736 7 1 0 1.032867 0.385176 -1.987397 8 1 0 2.888536 -0.855382 -0.881726 9 1 0 3.097410 -0.888458 1.539391 10 8 0 1.308291 0.360478 3.219512 11 6 0 2.332674 -0.286236 3.993071 12 1 0 2.036273 -0.127877 5.026560 13 1 0 2.351235 -1.354371 3.780600 14 1 0 3.300892 0.175078 3.805736 15 1 0 -0.388956 1.595273 1.887116 16 6 0 -0.417406 -1.514320 -0.681142 17 8 0 -0.131099 -2.012124 0.285731 18 6 0 -1.165514 -1.428696 -1.932510 19 6 0 -1.846545 -2.768774 -2.302958 20 1 0 -1.125299 -3.563054 -2.439733 21 1 0 -2.616787 -3.088867 -1.592533 22 1 0 -2.334690 -2.589828 -3.263644 23 1 0 -1.903291 -0.634040 -1.784711 24 1 0 -0.472903 -1.066595 -2.696791 25 1 0 -0.638990 1.624212 -0.565029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372241 0.000000 3 C 2.409552 1.403118 0.000000 4 C 2.798991 2.429660 1.404586 0.000000 5 C 2.418555 2.776786 2.403010 1.381815 0.000000 6 C 1.413328 2.414615 2.795036 2.424170 1.398152 7 H 2.170578 3.392002 3.873830 3.398587 2.155749 8 H 3.407206 3.860475 3.378617 2.122715 1.083762 9 H 3.877594 3.414666 2.168825 1.078644 2.132711 10 O 3.584888 2.311539 1.346112 2.447942 3.672458 11 C 4.825599 3.660762 2.421843 2.906555 4.285057 12 H 5.589932 4.314045 3.261960 3.952739 5.319612 13 H 5.071348 4.046271 2.742230 2.877956 4.202514 14 H 5.082069 4.030477 2.757620 2.947708 4.279871 15 H 2.143465 1.081232 2.138013 3.397140 3.857535 16 C 2.720964 3.301160 3.611621 3.435686 2.863661 17 O 3.129827 3.249880 3.194485 3.044433 2.901702 18 C 3.380787 4.303831 4.887060 4.712253 3.868182 19 C 4.871873 5.652697 6.102899 5.869573 5.105956 20 H 5.354913 6.088562 6.316301 5.868992 5.089853 21 H 5.236245 5.819109 6.277553 6.225180 5.669334 22 H 5.454635 6.381060 6.961543 6.732316 5.845226 23 H 3.179260 4.122744 4.984559 5.086649 4.337617 24 H 3.423288 4.555554 5.113483 4.738152 3.642536 25 H 1.092673 2.129051 3.394145 3.891561 3.416447 6 7 8 9 10 6 C 0.000000 7 H 1.080314 0.000000 8 H 2.157683 2.490984 0.000000 9 H 3.395362 4.280504 2.430336 0.000000 10 O 4.135194 5.214247 4.560224 2.753833 0.000000 11 C 5.096113 6.156809 4.939288 2.639705 1.437356 12 H 6.029209 7.103917 6.013606 3.723552 2.008450 13 H 5.142345 6.167164 4.719637 2.407669 2.084048 14 H 5.211207 6.224827 4.817073 2.511740 2.085303 15 H 3.405325 4.300903 4.941068 4.294715 2.486091 16 C 2.394588 2.723541 3.376934 4.204331 4.659184 17 O 2.901445 3.502709 3.437907 3.641093 4.038336 18 C 3.038282 2.850618 4.227074 5.524352 5.988671 19 C 4.492079 4.282288 5.301128 6.537731 7.088221 20 H 4.735464 4.522257 5.086231 6.388909 7.303665 21 H 5.089865 5.054192 5.983501 6.877702 7.103520 22 H 5.079742 4.671177 5.996993 7.447920 8.000433 23 H 3.263607 3.114627 4.881186 6.010108 6.028729 24 H 2.755229 2.208669 3.826009 5.542933 6.341280 25 H 2.183519 2.520605 4.323439 4.970189 4.439784 11 12 13 14 15 11 C 0.000000 12 H 1.086752 0.000000 13 H 1.089220 1.776486 0.000000 14 H 1.088738 1.783662 1.800470 0.000000 15 H 3.922040 4.325169 4.449081 4.394660 0.000000 16 C 5.560522 6.365582 5.253389 6.067280 4.033154 17 O 4.774227 5.542865 4.336904 5.380786 3.955279 18 C 6.975317 7.769956 6.709148 7.446364 4.933251 19 C 7.954172 8.704737 7.525395 8.513432 6.223037 20 H 8.004754 8.805766 7.460370 8.518843 6.772899 21 H 7.971880 8.615731 7.520656 8.649484 6.245987 22 H 8.930327 9.689892 8.550182 9.454133 6.916016 23 H 7.172666 7.884782 7.042198 7.680579 4.554708 24 H 7.296197 8.174797 7.072140 7.620114 5.301395 25 H 5.766878 6.441484 6.057878 6.060218 2.465029 16 17 18 19 20 16 C 0.000000 17 O 1.124554 0.000000 18 C 1.460451 2.516146 0.000000 19 C 2.499276 3.196339 1.548175 0.000000 20 H 2.791248 3.289677 2.194169 1.081566 0.000000 21 H 2.854314 3.296345 2.231131 1.095644 1.779646 22 H 3.391461 4.217536 2.118282 1.092348 1.757449 23 H 2.049540 3.053933 1.094367 2.197474 3.100557 24 H 2.065522 3.147426 1.093140 2.222479 2.593070 25 H 3.148487 3.768910 3.386367 4.876158 5.537034 21 22 23 24 25 21 H 0.000000 22 H 1.766700 0.000000 23 H 2.563627 2.489669 0.000000 24 H 3.147254 2.471399 1.750715 0.000000 25 H 5.213498 5.283565 2.861081 3.436923 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.108203 1.550345 0.793400 2 6 0 1.028128 0.883641 1.177203 3 6 0 1.795959 0.183865 0.234076 4 6 0 1.421204 0.195388 -1.119544 5 6 0 0.273131 0.866533 -1.494917 6 6 0 -0.538167 1.505184 -0.552181 7 1 0 -1.402529 2.070091 -0.869727 8 1 0 -0.007280 0.860715 -2.541758 9 1 0 2.005570 -0.321053 -1.864714 10 8 0 2.854036 -0.468260 0.751013 11 6 0 3.766496 -1.184394 -0.097846 12 1 0 4.488859 -1.623149 0.585320 13 1 0 3.244776 -1.977147 -0.632402 14 1 0 4.265527 -0.501716 -0.783607 15 1 0 1.357499 0.881185 2.207043 16 6 0 -1.747879 -0.479762 0.022832 17 8 0 -1.005797 -1.318723 -0.077572 18 6 0 -3.089434 0.056237 0.236964 19 6 0 -4.183290 -1.032932 0.118504 20 1 0 -4.195847 -1.486331 -0.863360 21 1 0 -4.119571 -1.814019 0.884193 22 1 0 -5.131077 -0.508016 0.257743 23 1 0 -3.076396 0.501077 1.236756 24 1 0 -3.220905 0.883328 -0.465597 25 1 0 -0.702202 2.066275 1.551631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8991311 0.5053396 0.4768044 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.6025069530 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.13D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998036 0.061460 -0.005621 -0.010768 Ang= 7.18 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= 11360748. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 5.75D-15 for 1594 204. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1911 1820. Error on total polarization charges = 0.01739 SCF Done: E(RB3LYP) = -539.264645423 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007957673 0.000346821 -0.004061297 2 6 -0.000855320 0.002793238 0.002889801 3 6 -0.002659203 0.000842083 0.007387086 4 6 -0.000798742 -0.000323605 -0.000010091 5 6 0.006974634 -0.000425201 -0.000423055 6 6 -0.001936386 0.000772216 0.000017248 7 1 0.001913608 0.002410192 -0.000399529 8 1 -0.000719921 0.000886343 -0.001096737 9 1 0.001225993 -0.000313977 0.001109432 10 8 0.001268513 0.000929473 -0.005295900 11 6 -0.003747451 0.000428673 -0.001232942 12 1 0.001398488 -0.000088161 0.000050240 13 1 0.001756812 -0.001019496 -0.000456581 14 1 0.001623787 -0.000661831 -0.000425786 15 1 -0.000684694 0.000233474 0.000237050 16 6 0.000293174 0.010095495 -0.016685569 17 8 -0.001891815 -0.014084391 0.018857934 18 6 -0.003505037 -0.003486679 -0.000377994 19 6 -0.005237686 0.004371133 -0.003485796 20 1 0.003738879 -0.002785224 0.000694909 21 1 0.005469785 0.004315470 0.000153196 22 1 0.000026014 -0.001070688 0.000743842 23 1 0.000378077 0.001265084 0.001057398 24 1 -0.002367107 -0.003702836 -0.000256585 25 1 0.006293271 -0.001727606 0.001009724 ------------------------------------------------------------------- Cartesian Forces: Max 0.018857934 RMS 0.004388221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021965894 RMS 0.003401377 Search for a local minimum. Step number 58 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 33 37 40 39 41 42 43 44 45 46 47 48 49 50 52 54 55 53 56 58 57 DE= 2.03D-03 DEPred=-2.78D-04 R=-7.30D+00 Trust test=-7.30D+00 RLast= 7.01D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 ITU= -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00069 0.00159 0.00278 0.00497 Eigenvalues --- 0.00728 0.01039 0.01487 0.01786 0.01828 Eigenvalues --- 0.01902 0.02058 0.02234 0.02435 0.02811 Eigenvalues --- 0.03026 0.03357 0.04374 0.04657 0.05137 Eigenvalues --- 0.05977 0.06536 0.07688 0.09323 0.09761 Eigenvalues --- 0.10451 0.11051 0.13428 0.13882 0.15045 Eigenvalues --- 0.15755 0.15910 0.16031 0.16148 0.16195 Eigenvalues --- 0.16403 0.16913 0.17690 0.19038 0.20545 Eigenvalues --- 0.21755 0.23160 0.23702 0.27150 0.28249 Eigenvalues --- 0.30232 0.32020 0.33104 0.33779 0.34352 Eigenvalues --- 0.34681 0.34775 0.34830 0.34900 0.34960 Eigenvalues --- 0.35305 0.35544 0.35773 0.35853 0.36173 Eigenvalues --- 0.37590 0.39340 0.40316 0.41738 0.44884 Eigenvalues --- 0.50468 0.54459 0.81163 1.34623 RFO step: Lambda=-6.48572699D-04 EMin= 8.90130388D-05 Quartic linear search produced a step of -0.91410. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.142 Iteration 1 RMS(Cart)= 0.09854195 RMS(Int)= 0.01489684 Iteration 2 RMS(Cart)= 0.02825725 RMS(Int)= 0.00087602 Iteration 3 RMS(Cart)= 0.00020348 RMS(Int)= 0.00087209 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59316 0.00424 0.01973 -0.00124 0.01870 2.61187 R2 2.67080 0.00121 -0.01378 0.00220 -0.01135 2.65945 R3 5.14188 0.00535 0.39959 -0.04137 0.35822 5.50010 R4 2.06485 -0.00607 -0.01419 0.00011 -0.01408 2.05077 R5 2.65151 0.00283 -0.00230 0.00022 -0.00209 2.64942 R6 2.04323 0.00069 0.00220 -0.00042 0.00178 2.04501 R7 2.65428 0.00204 -0.00344 0.00073 -0.00292 2.65136 R8 2.54378 -0.00742 0.00866 -0.00215 0.00651 2.55029 R9 2.61125 -0.00020 0.01108 0.00055 0.01141 2.62266 R10 2.03834 0.00155 0.00250 0.00121 0.00371 2.04205 R11 2.64212 0.00167 -0.00830 0.00154 -0.00675 2.63537 R12 2.04801 -0.00032 -0.00073 0.00022 -0.00051 2.04750 R13 2.04150 0.00042 0.00413 0.00058 0.00472 2.04621 R14 2.71621 0.00023 -0.00709 0.00022 -0.00688 2.70933 R15 2.05366 -0.00035 -0.00055 -0.00037 -0.00093 2.05274 R16 2.05833 0.00112 0.00515 -0.00073 0.00442 2.06275 R17 2.05742 0.00124 0.00465 -0.00036 0.00429 2.06171 R18 2.12510 0.02197 -0.00324 -0.00076 -0.00401 2.12109 R19 2.75985 0.00198 -0.02784 -0.00055 -0.02839 2.73146 R20 2.92563 -0.00550 -0.00334 -0.00346 -0.00680 2.91883 R21 2.06805 0.00081 0.00261 -0.00114 0.00147 2.06953 R22 2.06573 -0.00255 -0.00144 0.00124 -0.00020 2.06553 R23 2.04386 0.00444 0.01066 -0.00071 0.00995 2.05381 R24 2.07047 -0.00500 -0.01289 0.00084 -0.01205 2.05842 R25 2.06424 -0.00084 -0.00438 -0.00005 -0.00443 2.05981 A1 2.09749 0.00010 0.00545 -0.00038 0.00417 2.10166 A2 1.78823 -0.00230 -0.08172 0.01655 -0.06441 1.72382 A3 2.07771 0.00191 0.00814 -0.00021 0.00789 2.08560 A4 1.07380 0.00793 0.13578 -0.01005 0.12521 1.19900 A5 2.10641 -0.00180 -0.01243 0.00105 -0.01081 2.09560 A6 1.79386 -0.00276 0.01524 -0.00001 0.01491 1.80877 A7 2.10303 -0.00308 -0.00872 0.00140 -0.00682 2.09621 A8 2.11736 0.00131 -0.00074 0.00001 -0.00097 2.11639 A9 2.06279 0.00176 0.00944 -0.00140 0.00780 2.07059 A10 2.09172 0.00158 -0.00061 -0.00044 -0.00100 2.09071 A11 1.99722 0.00611 0.02219 -0.00118 0.02100 2.01822 A12 2.19417 -0.00767 -0.02153 0.00162 -0.01993 2.17424 A13 2.07997 0.00128 0.00846 -0.00014 0.00813 2.08810 A14 2.11449 -0.00116 -0.00520 0.00112 -0.00402 2.11047 A15 2.08863 -0.00010 -0.00319 -0.00092 -0.00405 2.08458 A16 2.11858 -0.00233 -0.00914 0.00036 -0.00870 2.10988 A17 2.06549 0.00271 0.01186 -0.00085 0.01099 2.07648 A18 2.09858 -0.00038 -0.00224 0.00048 -0.00178 2.09679 A19 2.07147 0.00246 0.00761 -0.00068 0.00742 2.07889 A20 2.10197 -0.00116 -0.00487 0.00283 -0.00231 2.09967 A21 2.10010 -0.00153 0.00256 -0.00168 0.00061 2.10071 A22 2.11012 -0.00901 -0.02821 0.00176 -0.02646 2.08367 A23 1.82540 0.00200 0.01464 -0.00266 0.01200 1.83740 A24 1.92664 0.00113 0.00774 0.00106 0.00882 1.93546 A25 1.92895 0.00021 0.00635 -0.00114 0.00523 1.93418 A26 1.91033 -0.00007 0.00227 0.00004 0.00234 1.91267 A27 1.92244 -0.00083 -0.00760 0.00116 -0.00642 1.91602 A28 1.94636 -0.00218 -0.02153 0.00132 -0.02020 1.92616 A29 1.75610 0.00585 -0.07311 0.00292 -0.06755 1.68855 A30 1.81131 0.00079 -0.07043 0.00053 -0.06741 1.74390 A31 2.67490 -0.00765 0.16810 -0.01178 0.15522 2.83012 A32 1.96017 -0.00278 -0.01858 -0.00300 -0.02149 1.93868 A33 1.84646 -0.00049 0.00676 -0.00221 0.00453 1.85099 A34 1.86913 0.00330 -0.00912 0.00572 -0.00325 1.86588 A35 1.94367 0.00188 0.01695 -0.00194 0.01497 1.95863 A36 1.98029 -0.00194 -0.01376 0.00378 -0.00986 1.97042 A37 1.85567 0.00030 0.01934 -0.00248 0.01679 1.87247 A38 1.95259 -0.00061 -0.01268 -0.00103 -0.01371 1.93888 A39 1.98994 -0.00695 -0.04160 -0.00176 -0.04338 1.94656 A40 1.83923 0.00318 0.01702 -0.00234 0.01466 1.85389 A41 1.91373 0.00267 0.00395 0.00071 0.00466 1.91839 A42 1.88293 0.00018 0.01737 0.00232 0.01970 1.90263 A43 1.87964 0.00197 0.01971 0.00239 0.02206 1.90170 D1 0.03276 -0.00219 -0.03017 -0.00293 -0.03320 -0.00045 D2 -3.10916 -0.00290 -0.03608 0.00191 -0.03431 3.13972 D3 1.15199 0.00574 0.08124 -0.00562 0.07601 1.22800 D4 -1.98992 0.00504 0.07533 -0.00078 0.07490 -1.91502 D5 3.11456 0.00164 0.04824 0.00572 0.05389 -3.11474 D6 -0.02736 0.00094 0.04233 0.01056 0.05279 0.02543 D7 -0.09222 0.00103 0.05596 0.00247 0.05844 -0.03378 D8 -3.08556 0.00289 0.00596 -0.00102 0.00485 -3.08071 D9 -1.63150 -0.00071 0.07878 -0.01300 0.06613 -1.56537 D10 1.65834 0.00115 0.02878 -0.01649 0.01254 1.67089 D11 3.11016 -0.00299 -0.02344 -0.00628 -0.02980 3.08035 D12 0.11682 -0.00113 -0.07344 -0.00977 -0.08340 0.03342 D13 -0.27497 0.00288 -0.07014 0.04289 -0.03135 -0.30632 D14 2.67409 -0.00106 0.02525 0.02161 0.04931 2.72340 D15 1.78039 0.00385 -0.03658 0.03460 -0.00417 1.77621 D16 -1.55374 -0.00009 0.05881 0.01332 0.07649 -1.47725 D17 -2.44008 0.00290 -0.05205 0.03613 -0.01946 -2.45954 D18 0.50898 -0.00104 0.04334 0.01485 0.06120 0.57019 D19 0.03112 0.00141 -0.00876 0.00107 -0.00763 0.02349 D20 -3.09829 0.00003 -0.02479 0.00121 -0.02350 -3.12180 D21 -3.11016 0.00209 -0.00300 -0.00362 -0.00655 -3.11671 D22 0.04361 0.00071 -0.01902 -0.00348 -0.02243 0.02119 D23 -0.03399 0.00032 0.02072 0.00129 0.02202 -0.01197 D24 3.12295 -0.00109 -0.00019 -0.00308 -0.00329 3.11966 D25 3.09394 0.00197 0.03854 0.00111 0.03972 3.13367 D26 -0.03230 0.00057 0.01763 -0.00326 0.01441 -0.01789 D27 -3.09638 0.00036 -0.04165 0.00969 -0.03195 -3.12832 D28 0.05823 -0.00120 -0.05869 0.00986 -0.04885 0.00938 D29 -0.02745 -0.00130 0.00640 -0.00178 0.00459 -0.02286 D30 -3.13398 -0.00125 -0.02098 -0.00118 -0.02215 3.12706 D31 3.09902 0.00007 0.02700 0.00254 0.02952 3.12855 D32 -0.00750 0.00012 -0.00038 0.00313 0.00278 -0.00472 D33 0.09001 0.00066 -0.04441 -0.00008 -0.04445 0.04556 D34 3.08351 -0.00117 0.00513 0.00380 0.00892 3.09243 D35 -3.08730 0.00067 -0.01647 -0.00071 -0.01715 -3.10445 D36 -0.09380 -0.00116 0.03306 0.00317 0.03622 -0.05758 D37 -3.11589 -0.00067 -0.02972 0.01438 -0.01534 -3.13123 D38 -1.06273 0.00090 -0.01478 0.01347 -0.00133 -1.06405 D39 1.09876 -0.00094 -0.03242 0.01510 -0.01730 1.08146 D40 -2.94903 0.00097 0.02987 0.01723 0.04809 -2.90094 D41 -0.82519 0.00134 0.04413 0.01163 0.05680 -0.76839 D42 1.14901 0.00291 0.06511 0.01032 0.07652 1.22553 D43 -0.23867 -0.00085 0.13226 -0.02199 0.10918 -0.12949 D44 1.88517 -0.00048 0.14652 -0.02759 0.11789 2.00306 D45 -2.42382 0.00109 0.16750 -0.02890 0.13761 -2.28621 D46 -1.06265 0.00061 -0.02674 0.00303 -0.02368 -1.08633 D47 1.12143 -0.00185 -0.06277 0.00173 -0.06103 1.06040 D48 -3.10430 -0.00117 -0.05095 0.00217 -0.04874 3.13015 D49 -3.13003 0.00181 -0.03421 0.00916 -0.02504 3.12812 D50 -0.94595 -0.00066 -0.07024 0.00786 -0.06239 -1.00833 D51 1.11151 0.00002 -0.05842 0.00830 -0.05009 1.06142 D52 1.06020 0.00140 -0.06195 0.01114 -0.05085 1.00936 D53 -3.03890 -0.00106 -0.09798 0.00983 -0.08819 -3.12709 D54 -0.98144 -0.00038 -0.08616 0.01028 -0.07590 -1.05734 Item Value Threshold Converged? Maximum Force 0.021966 0.000450 NO RMS Force 0.003401 0.000300 NO Maximum Displacement 0.416131 0.001800 NO RMS Displacement 0.109794 0.001200 NO Predicted change in Energy=-2.388578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206975 1.105728 -0.124686 2 6 0 0.274883 1.053617 1.254800 3 6 0 1.316907 0.355899 1.881708 4 6 0 2.306247 -0.265363 1.104690 5 6 0 2.236257 -0.195455 -0.279634 6 6 0 1.180343 0.461438 -0.910812 7 1 0 1.157673 0.550261 -1.989735 8 1 0 3.013362 -0.667445 -0.868945 9 1 0 3.128487 -0.790735 1.569031 10 8 0 1.282411 0.343254 3.230765 11 6 0 2.318598 -0.333367 3.954677 12 1 0 2.062415 -0.210386 5.003110 13 1 0 2.337999 -1.395785 3.704885 14 1 0 3.290447 0.121020 3.756323 15 1 0 -0.465180 1.545460 1.872458 16 6 0 -0.514371 -1.666799 -0.638419 17 8 0 -0.209223 -2.070280 0.363551 18 6 0 -1.151166 -1.523502 -1.928075 19 6 0 -1.942722 -2.796259 -2.301239 20 1 0 -1.283360 -3.656052 -2.386088 21 1 0 -2.730967 -3.003059 -1.578462 22 1 0 -2.395907 -2.599065 -3.272757 23 1 0 -1.796568 -0.642115 -1.850897 24 1 0 -0.362858 -1.286801 -2.647287 25 1 0 -0.589510 1.669496 -0.599534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382140 0.000000 3 C 2.412429 1.402012 0.000000 4 C 2.792526 2.426661 1.403039 0.000000 5 C 2.415590 2.785975 2.412591 1.387854 0.000000 6 C 1.407320 2.420828 2.797849 2.420361 1.394578 7 H 2.165820 3.399955 3.879588 3.399989 2.154966 8 H 3.402040 3.869317 3.389880 2.134693 1.083491 9 H 3.873046 3.412247 2.166647 1.080605 2.137286 10 O 3.605133 2.328984 1.349557 2.436976 3.677354 11 C 4.813642 3.659212 2.403263 2.850825 4.237356 12 H 5.609733 4.340829 3.258774 3.906425 5.285624 13 H 5.046231 4.032237 2.726720 2.835468 4.162636 14 H 5.053680 4.027528 2.732071 2.854663 4.183350 15 H 2.152612 1.082175 2.142656 3.398434 3.867822 16 C 2.910527 3.407031 3.714287 3.599769 3.139990 17 O 3.240157 3.284419 3.243488 3.183488 3.147861 18 C 3.465488 4.336571 4.913042 4.768047 3.994459 19 C 4.958234 5.690758 6.169143 6.004958 5.321178 20 H 5.478100 6.153467 6.408683 6.047113 5.366617 21 H 5.256148 5.789570 6.296083 6.329913 5.851744 22 H 5.514602 6.401092 7.006091 6.835090 6.016068 23 H 3.170006 4.100215 4.962066 5.070554 4.351097 24 H 3.523127 4.594623 5.102144 4.716438 3.681334 25 H 1.085220 2.136595 3.393601 3.877302 3.400785 6 7 8 9 10 6 C 0.000000 7 H 1.082810 0.000000 8 H 2.153158 2.486475 0.000000 9 H 3.393055 4.283362 2.443804 0.000000 10 O 4.144521 5.226091 4.563477 2.730438 0.000000 11 C 5.059676 6.120831 4.884837 2.560550 1.433718 12 H 6.016965 7.092039 5.966090 3.642282 2.013983 13 H 5.108239 6.132615 4.680440 2.356445 2.088854 14 H 5.133281 6.144115 4.700165 2.375242 2.087536 15 H 3.410196 4.305880 4.951009 4.297013 2.518804 16 C 2.734163 3.088227 3.673793 4.348648 4.715859 17 O 3.156658 3.778041 3.724519 3.772363 4.033737 18 C 3.226568 3.104035 4.381539 5.575134 6.001726 19 C 4.722225 4.572601 5.580868 6.687173 7.131697 20 H 5.019959 4.879427 5.449340 6.581595 7.357083 21 H 5.267527 5.283630 6.241460 7.009585 7.101668 22 H 5.266405 4.918570 6.226528 7.565176 8.030135 23 H 3.311130 3.188820 4.909205 5.997846 6.022820 24 H 2.907431 2.473700 3.865872 5.496627 6.317871 25 H 2.165336 2.497598 4.302855 4.957713 4.464773 11 12 13 14 15 11 C 0.000000 12 H 1.086262 0.000000 13 H 1.091560 1.779467 0.000000 14 H 1.091010 1.781115 1.791787 0.000000 15 H 3.951588 4.390070 4.457188 4.436520 0.000000 16 C 5.558802 6.370856 5.203244 6.081668 4.077441 17 O 4.722597 5.490450 4.255325 5.344191 3.926307 18 C 6.932709 7.751948 6.627279 7.398970 4.932865 19 C 7.959973 8.722464 7.507292 8.520014 6.201081 20 H 8.013715 8.812892 7.437943 8.539039 6.772027 21 H 7.952420 8.607707 7.496099 8.630019 6.142610 22 H 8.921645 9.699092 8.517349 9.441475 6.883170 23 H 7.122823 7.877534 6.966303 7.609271 4.519009 24 H 7.189240 8.097481 6.903376 7.505653 5.334817 25 H 5.762759 6.477366 6.041050 6.035341 2.478222 16 17 18 19 20 16 C 0.000000 17 O 1.122433 0.000000 18 C 1.445425 2.537277 0.000000 19 C 2.465936 3.260855 1.544578 0.000000 20 H 2.757321 3.350964 2.185181 1.086831 0.000000 21 H 2.753646 3.316728 2.192507 1.089268 1.781636 22 H 3.368833 4.275972 2.124708 1.090004 1.772333 23 H 2.040615 3.076215 1.095146 2.205563 3.103809 24 H 2.050099 3.114898 1.093033 2.212279 2.555170 25 H 3.337367 3.880473 3.503672 4.966885 5.659917 21 22 23 24 25 21 H 0.000000 22 H 1.773728 0.000000 23 H 2.553699 2.492097 0.000000 24 H 3.113818 2.499307 1.762209 0.000000 25 H 5.232294 5.350683 2.892480 3.603382 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.077291 1.502070 0.945555 2 6 0 1.014408 0.726421 1.287420 3 6 0 1.797506 0.134384 0.286477 4 6 0 1.486330 0.354877 -1.063734 5 6 0 0.396050 1.146569 -1.396377 6 6 0 -0.411955 1.704842 -0.406271 7 1 0 -1.233080 2.358041 -0.673778 8 1 0 0.173639 1.320851 -2.442375 9 1 0 2.089486 -0.075895 -1.850083 10 8 0 2.826293 -0.623016 0.721505 11 6 0 3.689374 -1.253172 -0.234289 12 1 0 4.416732 -1.803255 0.355901 13 1 0 3.130667 -1.946594 -0.865572 14 1 0 4.198798 -0.508101 -0.847199 15 1 0 1.285105 0.562900 2.322354 16 6 0 -1.827996 -0.604860 -0.037829 17 8 0 -1.031158 -1.382285 -0.181057 18 6 0 -3.112590 0.029918 0.152248 19 6 0 -4.262021 -0.994513 0.029484 20 1 0 -4.289001 -1.434854 -0.963780 21 1 0 -4.180438 -1.778812 0.780965 22 1 0 -5.184543 -0.438514 0.196596 23 1 0 -3.076744 0.495448 1.142875 24 1 0 -3.180833 0.835802 -0.583018 25 1 0 -0.661756 1.976184 1.727423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7641574 0.5024652 0.4656408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.6702628306 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.03D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 0.004900 -0.000939 -0.002241 Ang= 0.63 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998354 -0.056532 0.004568 0.008524 Ang= -6.58 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= 11536563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1948 108. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 361 201. Error on total polarization charges = 0.01716 SCF Done: E(RB3LYP) = -539.266724390 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000279800 0.000550356 -0.000673520 2 6 -0.000542794 0.000056393 0.000004617 3 6 -0.000228379 0.000126122 0.001455267 4 6 0.000283391 -0.000119649 -0.000111083 5 6 0.000882220 -0.000557687 0.000089344 6 6 -0.001356083 0.000079229 0.000259448 7 1 0.000420960 0.000489492 0.000179362 8 1 -0.000249696 0.000329386 -0.000253412 9 1 -0.000148476 -0.000025075 0.000246859 10 8 0.000230974 -0.000054814 -0.001290135 11 6 -0.001126749 0.000445920 -0.000438972 12 1 0.000394620 0.000008207 0.000164497 13 1 0.000279310 -0.000067851 -0.000197636 14 1 0.000396370 -0.000149195 -0.000042042 15 1 -0.000176556 0.000130914 0.000088273 16 6 0.000872786 0.002019142 -0.002842212 17 8 -0.000213160 -0.002072235 0.003652503 18 6 -0.000842345 0.000485177 -0.000551706 19 6 -0.000961045 0.000398186 -0.000397182 20 1 0.000264546 -0.000929569 -0.000113082 21 1 0.001035521 0.000205655 -0.000294450 22 1 -0.000032610 -0.000573232 0.000281575 23 1 0.000606621 0.000167632 0.000531568 24 1 -0.000852782 -0.000421241 -0.000013709 25 1 0.000783558 -0.000521262 0.000265826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652503 RMS 0.000810844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003936806 RMS 0.000585465 Search for a local minimum. Step number 59 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 40 39 41 42 43 44 45 46 47 48 49 50 52 54 55 53 56 58 57 59 DE= -4.84D-05 DEPred=-2.39D-04 R= 2.02D-01 Trust test= 2.02D-01 RLast= 1.55D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 ITU= 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00138 0.00211 0.00244 0.00535 Eigenvalues --- 0.00656 0.01252 0.01475 0.01488 0.01803 Eigenvalues --- 0.01907 0.02074 0.02212 0.02453 0.02782 Eigenvalues --- 0.02991 0.03408 0.04023 0.04819 0.05238 Eigenvalues --- 0.06039 0.06488 0.07572 0.09325 0.09754 Eigenvalues --- 0.10359 0.11017 0.13647 0.14544 0.14992 Eigenvalues --- 0.15635 0.15972 0.16032 0.16145 0.16357 Eigenvalues --- 0.16483 0.16914 0.17936 0.18558 0.19584 Eigenvalues --- 0.21725 0.22749 0.24428 0.27108 0.28923 Eigenvalues --- 0.30164 0.31810 0.33322 0.33912 0.34435 Eigenvalues --- 0.34676 0.34789 0.34824 0.34902 0.34985 Eigenvalues --- 0.35187 0.35571 0.35763 0.35886 0.36061 Eigenvalues --- 0.38036 0.39389 0.40932 0.41812 0.44654 Eigenvalues --- 0.52397 0.52997 0.77344 1.41908 RFO step: Lambda=-2.11335074D-04 EMin= 4.22653476D-04 Quartic linear search produced a step of -0.19439. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.01069291 RMS(Int)= 0.00004144 Iteration 2 RMS(Cart)= 0.00004545 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61187 -0.00002 0.00056 -0.00051 0.00005 2.61191 R2 2.65945 -0.00068 -0.00072 0.00067 -0.00005 2.65940 R3 5.50010 0.00054 0.01534 -0.04183 -0.02649 5.47361 R4 2.05077 -0.00097 -0.00028 0.00007 -0.00021 2.05056 R5 2.64942 0.00016 -0.00008 0.00001 -0.00007 2.64935 R6 2.04501 0.00023 0.00012 -0.00009 0.00003 2.04504 R7 2.65136 0.00026 -0.00016 0.00071 0.00054 2.65190 R8 2.55029 -0.00176 0.00058 -0.00254 -0.00197 2.54833 R9 2.62266 -0.00006 0.00014 -0.00058 -0.00045 2.62221 R10 2.04205 0.00001 -0.00019 0.00009 -0.00010 2.04195 R11 2.63537 0.00030 -0.00045 0.00076 0.00030 2.63568 R12 2.04750 -0.00018 -0.00006 0.00002 -0.00003 2.04747 R13 2.04621 -0.00015 -0.00004 -0.00009 -0.00012 2.04609 R14 2.70933 -0.00040 -0.00017 0.00002 -0.00015 2.70918 R15 2.05274 0.00008 0.00006 -0.00001 0.00005 2.05279 R16 2.06275 0.00013 0.00024 -0.00045 -0.00022 2.06253 R17 2.06171 0.00027 0.00015 -0.00008 0.00008 2.06179 R18 2.12109 0.00394 0.00009 0.00097 0.00106 2.12215 R19 2.73146 0.00087 -0.00040 0.00360 0.00319 2.73465 R20 2.91883 0.00066 0.00061 -0.00220 -0.00158 2.91725 R21 2.06953 -0.00018 0.00027 -0.00043 -0.00016 2.06937 R22 2.06553 -0.00068 -0.00027 -0.00025 -0.00052 2.06502 R23 2.05381 0.00089 0.00033 -0.00015 0.00019 2.05400 R24 2.05842 -0.00100 -0.00040 0.00038 -0.00002 2.05840 R25 2.05981 -0.00032 -0.00007 0.00031 0.00025 2.06005 A1 2.10166 0.00018 0.00035 -0.00050 -0.00018 2.10148 A2 1.72382 -0.00046 -0.00486 0.00248 -0.00236 1.72146 A3 2.08560 0.00000 0.00020 0.00117 0.00138 2.08698 A4 1.19900 0.00047 0.00454 -0.00537 -0.00085 1.19816 A5 2.09560 -0.00019 -0.00054 -0.00065 -0.00117 2.09442 A6 1.80877 0.00009 0.00034 0.00150 0.00184 1.81061 A7 2.09621 -0.00047 -0.00053 0.00054 0.00003 2.09624 A8 2.11639 0.00018 0.00003 -0.00009 -0.00007 2.11632 A9 2.07059 0.00028 0.00049 -0.00045 0.00004 2.07063 A10 2.09071 0.00034 0.00007 -0.00009 -0.00003 2.09069 A11 2.01822 0.00061 0.00064 -0.00056 0.00007 2.01830 A12 2.17424 -0.00094 -0.00070 0.00066 -0.00004 2.17419 A13 2.08810 -0.00008 0.00022 -0.00019 0.00002 2.08812 A14 2.11047 -0.00025 -0.00032 -0.00023 -0.00056 2.10991 A15 2.08458 0.00033 0.00011 0.00044 0.00055 2.08513 A16 2.10988 -0.00042 -0.00025 0.00006 -0.00019 2.10969 A17 2.07648 0.00063 0.00039 0.00011 0.00050 2.07698 A18 2.09679 -0.00021 -0.00013 -0.00020 -0.00033 2.09646 A19 2.07889 0.00045 0.00018 0.00005 0.00024 2.07913 A20 2.09967 -0.00016 -0.00059 -0.00004 -0.00064 2.09903 A21 2.10071 -0.00031 0.00043 -0.00007 0.00035 2.10106 A22 2.08367 -0.00154 -0.00086 0.00132 0.00046 2.08413 A23 1.83740 0.00060 0.00078 -0.00033 0.00046 1.83786 A24 1.93546 -0.00005 -0.00007 -0.00069 -0.00076 1.93470 A25 1.93418 0.00019 0.00033 0.00030 0.00063 1.93481 A26 1.91267 0.00001 0.00003 0.00010 0.00012 1.91280 A27 1.91602 -0.00028 -0.00037 0.00006 -0.00031 1.91570 A28 1.92616 -0.00043 -0.00065 0.00053 -0.00012 1.92603 A29 1.68855 0.00072 -0.00242 0.01167 0.00934 1.69789 A30 1.74390 0.00089 -0.00187 0.00711 0.00532 1.74922 A31 2.83012 -0.00174 0.00557 -0.02147 -0.01592 2.81421 A32 1.93868 -0.00062 0.00023 0.00005 0.00028 1.93896 A33 1.85099 -0.00055 0.00056 -0.00139 -0.00083 1.85016 A34 1.86588 0.00087 -0.00131 0.00276 0.00146 1.86734 A35 1.95863 0.00092 0.00070 0.00002 0.00072 1.95935 A36 1.97042 -0.00050 -0.00101 0.00088 -0.00013 1.97030 A37 1.87247 -0.00011 0.00085 -0.00240 -0.00156 1.87091 A38 1.93888 0.00046 -0.00003 0.00138 0.00135 1.94023 A39 1.94656 -0.00068 -0.00041 0.00115 0.00074 1.94729 A40 1.85389 0.00082 0.00077 -0.00069 0.00007 1.85397 A41 1.91839 -0.00012 -0.00007 -0.00047 -0.00053 1.91785 A42 1.90263 -0.00045 -0.00014 -0.00085 -0.00099 1.90164 A43 1.90170 -0.00001 -0.00010 -0.00060 -0.00070 1.90100 D1 -0.00045 -0.00006 0.00004 -0.00228 -0.00224 -0.00269 D2 3.13972 -0.00010 -0.00100 0.00102 0.00002 3.13974 D3 1.22800 0.00022 0.00250 -0.00707 -0.00456 1.22345 D4 -1.91502 0.00018 0.00146 -0.00377 -0.00230 -1.91732 D5 -3.11474 0.00002 -0.00022 -0.00315 -0.00337 -3.11811 D6 0.02543 -0.00002 -0.00126 0.00015 -0.00111 0.02431 D7 -0.03378 -0.00001 0.00054 -0.00079 -0.00025 -0.03403 D8 -3.08071 0.00022 0.00033 0.00004 0.00036 -3.08035 D9 -1.56537 0.00035 0.00390 -0.00082 0.00309 -1.56228 D10 1.67089 0.00057 0.00368 0.00002 0.00371 1.67459 D11 3.08035 -0.00009 0.00081 0.00012 0.00092 3.08128 D12 0.03342 0.00014 0.00059 0.00095 0.00154 0.03496 D13 -0.30632 0.00008 -0.00882 0.01060 0.00166 -0.30466 D14 2.72340 -0.00059 -0.00422 -0.00048 -0.00463 2.71877 D15 1.77621 0.00043 -0.00697 0.00939 0.00236 1.77857 D16 -1.47725 -0.00024 -0.00236 -0.00169 -0.00393 -1.48118 D17 -2.45954 0.00023 -0.00729 0.00784 0.00046 -2.45908 D18 0.57019 -0.00044 -0.00268 -0.00324 -0.00583 0.56435 D19 0.02349 0.00004 -0.00038 0.00278 0.00240 0.02589 D20 -3.12180 -0.00004 -0.00070 0.00365 0.00295 -3.11885 D21 -3.11671 0.00008 0.00064 -0.00044 0.00020 -3.11652 D22 0.02119 0.00000 0.00031 0.00043 0.00075 0.02193 D23 -0.01197 0.00005 0.00013 -0.00018 -0.00006 -0.01202 D24 3.11966 -0.00000 0.00060 0.00124 0.00184 3.12150 D25 3.13367 0.00013 0.00047 -0.00113 -0.00066 3.13301 D26 -0.01789 0.00008 0.00095 0.00029 0.00124 -0.01665 D27 -3.12832 -0.00003 -0.00265 -0.00144 -0.00409 -3.13241 D28 0.00938 -0.00010 -0.00298 -0.00052 -0.00351 0.00587 D29 -0.02286 -0.00011 0.00047 -0.00292 -0.00246 -0.02532 D30 3.12706 -0.00014 -0.00016 0.00043 0.00027 3.12733 D31 3.12855 -0.00005 0.00000 -0.00432 -0.00432 3.12423 D32 -0.00472 -0.00008 -0.00062 -0.00097 -0.00159 -0.00631 D33 0.04556 0.00009 -0.00080 0.00342 0.00262 0.04818 D34 3.09243 -0.00013 -0.00064 0.00259 0.00195 3.09438 D35 -3.10445 0.00012 -0.00017 0.00003 -0.00013 -3.10459 D36 -0.05758 -0.00009 -0.00001 -0.00080 -0.00080 -0.05838 D37 -3.13123 -0.00013 -0.00334 0.00010 -0.00324 -3.13447 D38 -1.06405 0.00021 -0.00288 -0.00033 -0.00322 -1.06727 D39 1.08146 -0.00025 -0.00353 0.00007 -0.00346 1.07800 D40 -2.90094 -0.00019 -0.00300 0.00292 -0.00005 -2.90098 D41 -0.76839 0.00022 -0.00166 0.00209 0.00047 -0.76792 D42 1.22553 0.00023 -0.00103 -0.00004 -0.00103 1.22450 D43 -0.12949 -0.00039 0.00690 -0.00893 -0.00206 -0.13155 D44 2.00306 0.00002 0.00824 -0.00976 -0.00155 2.00151 D45 -2.28621 0.00004 0.00887 -0.01189 -0.00305 -2.28926 D46 -1.08633 -0.00017 -0.00108 -0.00758 -0.00866 -1.09499 D47 1.06040 -0.00048 -0.00149 -0.00636 -0.00785 1.05255 D48 3.13015 -0.00036 -0.00136 -0.00688 -0.00825 3.12191 D49 3.12812 0.00033 -0.00241 -0.00587 -0.00827 3.11985 D50 -1.00833 0.00002 -0.00281 -0.00465 -0.00746 -1.01579 D51 1.06142 0.00014 -0.00269 -0.00518 -0.00786 1.05356 D52 1.00936 0.00017 -0.00329 -0.00338 -0.00667 1.00269 D53 -3.12709 -0.00014 -0.00369 -0.00216 -0.00586 -3.13295 D54 -1.05734 -0.00003 -0.00357 -0.00269 -0.00626 -1.06360 Item Value Threshold Converged? Maximum Force 0.003937 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.043674 0.001800 NO RMS Displacement 0.010703 0.001200 NO Predicted change in Energy=-4.723184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207999 1.109369 -0.129404 2 6 0 0.275096 1.056740 1.250128 3 6 0 1.314999 0.356259 1.877394 4 6 0 2.304949 -0.264997 1.100628 5 6 0 2.237402 -0.192265 -0.283432 6 6 0 1.181731 0.465008 -0.914977 7 1 0 1.159510 0.554789 -1.993763 8 1 0 3.014431 -0.664248 -0.872815 9 1 0 3.124461 -0.793786 1.565793 10 8 0 1.277918 0.340350 3.225306 11 6 0 2.308792 -0.343400 3.949945 12 1 0 2.053095 -0.218881 4.998344 13 1 0 2.320380 -1.405701 3.699672 14 1 0 3.284281 0.103641 3.752537 15 1 0 -0.465232 1.548596 1.867484 16 6 0 -0.503885 -1.652266 -0.635730 17 8 0 -0.202465 -2.062760 0.365150 18 6 0 -1.148723 -1.519150 -1.924376 19 6 0 -1.934933 -2.797265 -2.286909 20 1 0 -1.271427 -3.653182 -2.379530 21 1 0 -2.713555 -3.009526 -1.555350 22 1 0 -2.401038 -2.604318 -3.253298 23 1 0 -1.797780 -0.640492 -1.847916 24 1 0 -0.366795 -1.281047 -2.649647 25 1 0 -0.588040 1.672238 -0.605806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382166 0.000000 3 C 2.412439 1.401974 0.000000 4 C 2.792680 2.426858 1.403327 0.000000 5 C 2.415875 2.786120 2.412649 1.387615 0.000000 6 C 1.407296 2.420705 2.797664 2.420163 1.394740 7 H 2.165356 3.399555 3.879362 3.399903 2.155267 8 H 3.402123 3.869450 3.390155 2.134770 1.083473 9 H 3.873170 3.412180 2.166531 1.080554 2.137366 10 O 3.604192 2.328131 1.348516 2.436287 3.676348 11 C 4.813000 3.658596 2.402627 2.850398 4.236675 12 H 5.609138 4.340231 3.258205 3.906116 5.285057 13 H 5.044756 4.030765 2.726902 2.838393 4.164664 14 H 5.054154 4.028106 2.730943 2.850895 4.180019 15 H 2.152608 1.082191 2.142659 3.398689 3.867980 16 C 2.896511 3.391458 3.695714 3.581760 3.125759 17 O 3.236583 3.277580 3.231290 3.171751 3.142031 18 C 3.460019 4.328966 4.903115 4.759348 3.989883 19 C 4.950633 5.678751 6.152088 5.988688 5.311151 20 H 5.471166 6.144064 6.394264 6.031729 5.355694 21 H 5.247294 5.773843 6.272279 6.306508 5.836669 22 H 5.509742 6.391079 6.992707 6.824618 6.012756 23 H 3.168351 4.095765 4.955889 5.066290 4.351001 24 H 3.520809 4.591897 5.099343 4.715414 3.683241 25 H 1.085107 2.137367 3.394059 3.877394 3.400503 6 7 8 9 10 6 C 0.000000 7 H 1.082744 0.000000 8 H 2.153087 2.486626 0.000000 9 H 3.393079 4.283706 2.444524 0.000000 10 O 4.143276 5.224815 4.562816 2.729463 0.000000 11 C 5.058781 6.120071 4.884658 2.559755 1.433638 12 H 6.016174 7.091306 5.965989 3.641531 2.014274 13 H 5.107941 6.132402 4.683919 2.361022 2.088168 14 H 5.131957 6.143139 4.696419 2.369127 2.087940 15 H 3.410094 4.305423 4.951159 4.296937 2.518355 16 C 2.720686 3.079323 3.662094 4.329964 4.696056 17 O 3.153464 3.777699 3.719786 3.757696 4.018329 18 C 3.222854 3.103865 4.378183 5.564848 5.988786 19 C 4.715742 4.571408 5.571860 6.667437 7.109962 20 H 5.012224 4.874966 5.438059 6.562435 7.339050 21 H 5.258871 5.281778 6.227038 6.980937 7.071648 22 H 5.265430 4.923808 6.225582 7.552008 8.011124 23 H 3.312098 3.193044 4.910067 5.992109 6.013281 24 H 2.907872 2.475900 3.869142 5.495110 6.312613 25 H 2.164505 2.495806 4.302122 4.957800 4.464655 11 12 13 14 15 11 C 0.000000 12 H 1.086290 0.000000 13 H 1.091446 1.779475 0.000000 14 H 1.091051 1.780976 1.791650 0.000000 15 H 3.951140 4.389559 4.454708 4.438487 0.000000 16 C 5.536488 6.351026 5.180056 6.057251 4.063631 17 O 4.702486 5.473019 4.232672 5.322131 3.920198 18 C 6.916968 7.737337 6.608892 7.383245 4.925082 19 C 7.932781 8.696398 7.475513 8.492959 6.189145 20 H 7.989674 8.790898 7.410057 8.512957 6.763548 21 H 7.914574 8.570855 7.451712 8.592992 6.127580 22 H 8.898369 9.675702 8.489539 9.420065 6.871423 23 H 7.111076 7.866274 6.951296 7.599088 4.513534 24 H 7.182796 8.091713 6.895672 7.499044 5.331139 25 H 5.762752 6.477532 6.039020 6.037427 2.479422 16 17 18 19 20 16 C 0.000000 17 O 1.122995 0.000000 18 C 1.447116 2.536305 0.000000 19 C 2.466842 3.251824 1.543740 0.000000 20 H 2.762901 3.347445 2.185478 1.086929 0.000000 21 H 2.751454 3.300039 2.192282 1.089259 1.781375 22 H 3.370053 4.268510 2.124128 1.090133 1.771894 23 H 2.041383 3.076611 1.095062 2.205265 3.104185 24 H 2.052427 3.118826 1.092759 2.211233 2.553105 25 H 3.325704 3.878355 3.498278 4.961520 5.654486 21 22 23 24 25 21 H 0.000000 22 H 1.773383 0.000000 23 H 2.556670 2.489103 0.000000 24 H 3.113263 2.500717 1.760909 0.000000 25 H 5.228611 5.346505 2.890507 3.598350 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.080605 1.506301 0.944416 2 6 0 1.011316 0.731167 1.286843 3 6 0 1.792904 0.136297 0.286452 4 6 0 1.481701 0.355793 -1.064214 5 6 0 0.393084 1.149092 -1.397480 6 6 0 -0.415200 1.707759 -0.407598 7 1 0 -1.236310 2.360873 -0.675097 8 1 0 0.170157 1.322609 -2.443477 9 1 0 2.083075 -0.078798 -1.849757 10 8 0 2.819106 -0.622615 0.721719 11 6 0 3.677823 -1.260060 -0.233051 12 1 0 4.406594 -1.807786 0.357641 13 1 0 3.115202 -1.956231 -0.857597 14 1 0 4.186457 -0.520125 -0.852873 15 1 0 1.282055 0.568570 2.321928 16 6 0 -1.815146 -0.595515 -0.037171 17 8 0 -1.022888 -1.378295 -0.181051 18 6 0 -3.107224 0.027332 0.154506 19 6 0 -4.246584 -1.006691 0.028847 20 1 0 -4.275967 -1.439130 -0.967921 21 1 0 -4.154188 -1.796820 0.772919 22 1 0 -5.173754 -0.461288 0.205711 23 1 0 -3.074961 0.490643 1.146203 24 1 0 -3.183919 0.835319 -0.577203 25 1 0 -0.666597 1.980595 1.724875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7590186 0.5053010 0.4677262 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.2996657931 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.03D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000278 -0.000035 -0.000414 Ang= 0.06 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= 11548332. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1602 208. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 822. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1940 1927. Error on total polarization charges = 0.01727 SCF Done: E(RB3LYP) = -539.266774288 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 0.000189658 0.000564501 -0.000331414 2 6 -0.000734625 0.000172067 -0.000146420 3 6 -0.000214247 0.000118937 0.001034488 4 6 0.000261691 -0.000122920 -0.000157564 5 6 0.000957946 -0.000711528 0.000159401 6 6 -0.001353628 -0.000244030 0.000115572 7 1 0.000465881 0.000464689 0.000147987 8 1 -0.000227564 0.000333190 -0.000223131 9 1 -0.000064678 0.000026446 0.000209862 10 8 0.000208357 0.000055904 -0.000835677 11 6 -0.000956449 0.000403726 -0.000336285 12 1 0.000347662 0.000011766 0.000118230 13 1 0.000312775 -0.000133182 -0.000203011 14 1 0.000324399 -0.000110954 -0.000058326 15 1 -0.000168715 0.000108382 0.000082744 16 6 0.000751401 0.001461990 -0.003228371 17 8 -0.000130212 -0.001674792 0.003549588 18 6 -0.000573499 0.000805640 -0.000339688 19 6 -0.001181955 0.000253725 -0.000538113 20 1 0.000327822 -0.000775455 -0.000010074 21 1 0.000961814 0.000227556 -0.000206152 22 1 -0.000012319 -0.000578726 0.000330936 23 1 0.000487651 0.000190854 0.000539097 24 1 -0.000712108 -0.000427655 -0.000041065 25 1 0.000732940 -0.000420131 0.000367387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003549588 RMS 0.000769663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003730683 RMS 0.000528734 Search for a local minimum. Step number 60 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 39 41 42 43 44 45 46 47 48 49 50 52 54 55 53 56 58 57 59 60 DE= -4.99D-05 DEPred=-4.72D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 8.4090D-02 1.3116D-01 Trust test= 1.06D+00 RLast= 4.37D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 ITU= -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00134 0.00205 0.00309 0.00410 Eigenvalues --- 0.00708 0.01232 0.01313 0.01590 0.01777 Eigenvalues --- 0.02020 0.02087 0.02373 0.02654 0.02711 Eigenvalues --- 0.02837 0.03893 0.04192 0.04859 0.05224 Eigenvalues --- 0.05966 0.06769 0.07464 0.08689 0.09698 Eigenvalues --- 0.10280 0.10804 0.13011 0.14750 0.15154 Eigenvalues --- 0.15619 0.15968 0.16014 0.16101 0.16267 Eigenvalues --- 0.16486 0.16908 0.17669 0.18558 0.19164 Eigenvalues --- 0.20914 0.21854 0.24811 0.26829 0.27825 Eigenvalues --- 0.30695 0.32108 0.33277 0.33750 0.34496 Eigenvalues --- 0.34563 0.34745 0.34803 0.34877 0.34974 Eigenvalues --- 0.35102 0.35268 0.35704 0.35873 0.35953 Eigenvalues --- 0.38223 0.38990 0.39803 0.40765 0.43538 Eigenvalues --- 0.49751 0.52983 0.77790 1.29230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 RFO step: Lambda=-5.96679422D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.02519049 RMS(Int)= 0.00083805 Iteration 2 RMS(Cart)= 0.00075520 RMS(Int)= 0.00021327 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00021327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 -0.00016 0.00000 -0.00163 -0.00163 2.61029 R2 2.65940 -0.00034 0.00000 0.00312 0.00312 2.66252 R3 5.47361 0.00040 0.00000 -0.05435 -0.05435 5.41926 R4 2.05056 -0.00092 0.00000 -0.00217 -0.00217 2.04838 R5 2.64935 0.00024 0.00000 0.00210 0.00210 2.65145 R6 2.04504 0.00021 0.00000 0.00026 0.00026 2.04530 R7 2.65190 0.00034 0.00000 0.00163 0.00163 2.65353 R8 2.54833 -0.00126 0.00000 -0.00519 -0.00519 2.54313 R9 2.62221 -0.00010 0.00000 -0.00176 -0.00176 2.62045 R10 2.04195 0.00004 0.00000 0.00143 0.00143 2.04338 R11 2.63568 0.00044 0.00000 0.00220 0.00220 2.63788 R12 2.04747 -0.00019 0.00000 -0.00016 -0.00016 2.04731 R13 2.04609 -0.00013 0.00000 0.00022 0.00022 2.04631 R14 2.70918 -0.00030 0.00000 0.00107 0.00107 2.71025 R15 2.05279 0.00005 0.00000 -0.00041 -0.00041 2.05238 R16 2.06253 0.00019 0.00000 -0.00046 -0.00046 2.06207 R17 2.06179 0.00023 0.00000 -0.00020 -0.00020 2.06159 R18 2.12215 0.00373 0.00000 0.00408 0.00408 2.12623 R19 2.73465 0.00061 0.00000 0.00396 0.00396 2.73862 R20 2.91725 0.00072 0.00000 -0.00431 -0.00431 2.91294 R21 2.06937 -0.00009 0.00000 0.00045 0.00045 2.06982 R22 2.06502 -0.00056 0.00000 -0.00170 -0.00170 2.06332 R23 2.05400 0.00080 0.00000 0.00178 0.00178 2.05578 R24 2.05840 -0.00089 0.00000 -0.00061 -0.00061 2.05779 R25 2.06005 -0.00037 0.00000 -0.00021 -0.00021 2.05985 A1 2.10148 0.00022 0.00000 -0.00170 -0.00170 2.09978 A2 1.72146 -0.00011 0.00000 0.00588 0.00584 1.72730 A3 2.08698 -0.00015 0.00000 0.00658 0.00651 2.09349 A4 1.19816 0.00019 0.00000 -0.02138 -0.02138 1.17677 A5 2.09442 -0.00008 0.00000 -0.00485 -0.00478 2.08965 A6 1.81061 0.00004 0.00000 0.01112 0.01102 1.82163 A7 2.09624 -0.00046 0.00000 0.00055 0.00054 2.09678 A8 2.11632 0.00019 0.00000 0.00037 0.00037 2.11669 A9 2.07063 0.00028 0.00000 -0.00092 -0.00092 2.06971 A10 2.09069 0.00035 0.00000 0.00034 0.00034 2.09102 A11 2.01830 0.00059 0.00000 0.00221 0.00221 2.02051 A12 2.17419 -0.00093 0.00000 -0.00255 -0.00254 2.17165 A13 2.08812 -0.00004 0.00000 0.00007 0.00006 2.08818 A14 2.10991 -0.00022 0.00000 -0.00098 -0.00098 2.10893 A15 2.08513 0.00025 0.00000 0.00092 0.00092 2.08605 A16 2.10969 -0.00042 0.00000 -0.00088 -0.00088 2.10881 A17 2.07698 0.00060 0.00000 0.00199 0.00199 2.07897 A18 2.09646 -0.00017 0.00000 -0.00111 -0.00111 2.09535 A19 2.07913 0.00035 0.00000 0.00131 0.00129 2.08042 A20 2.09903 -0.00005 0.00000 0.00067 0.00065 2.09968 A21 2.10106 -0.00032 0.00000 -0.00289 -0.00291 2.09815 A22 2.08413 -0.00147 0.00000 -0.00079 -0.00079 2.08334 A23 1.83786 0.00051 0.00000 0.00108 0.00108 1.83894 A24 1.93470 0.00004 0.00000 -0.00003 -0.00003 1.93467 A25 1.93481 0.00008 0.00000 -0.00111 -0.00111 1.93370 A26 1.91280 0.00003 0.00000 0.00196 0.00196 1.91476 A27 1.91570 -0.00023 0.00000 -0.00049 -0.00049 1.91521 A28 1.92603 -0.00040 0.00000 -0.00126 -0.00126 1.92477 A29 1.69789 0.00044 0.00000 0.02784 0.02710 1.72498 A30 1.74922 0.00074 0.00000 0.00774 0.00706 1.75628 A31 2.81421 -0.00130 0.00000 -0.04440 -0.04408 2.77012 A32 1.93896 -0.00082 0.00000 -0.00440 -0.00442 1.93455 A33 1.85016 -0.00042 0.00000 -0.01012 -0.01011 1.84005 A34 1.86734 0.00087 0.00000 0.01131 0.01131 1.87865 A35 1.95935 0.00086 0.00000 0.00401 0.00397 1.96333 A36 1.97030 -0.00037 0.00000 0.00293 0.00292 1.97322 A37 1.87091 -0.00010 0.00000 -0.00415 -0.00413 1.86678 A38 1.94023 0.00022 0.00000 0.00004 0.00003 1.94026 A39 1.94729 -0.00070 0.00000 -0.00328 -0.00328 1.94401 A40 1.85397 0.00088 0.00000 0.00439 0.00439 1.85835 A41 1.91785 -0.00002 0.00000 -0.00268 -0.00269 1.91517 A42 1.90164 -0.00036 0.00000 0.00043 0.00043 1.90207 A43 1.90100 0.00001 0.00000 0.00147 0.00147 1.90247 D1 -0.00269 0.00005 0.00000 0.00260 0.00260 -0.00008 D2 3.13974 -0.00006 0.00000 0.00620 0.00620 -3.13725 D3 1.22345 0.00020 0.00000 -0.01878 -0.01880 1.20465 D4 -1.91732 0.00009 0.00000 -0.01519 -0.01521 -1.93252 D5 -3.11811 0.00012 0.00000 0.00115 0.00116 -3.11695 D6 0.02431 0.00001 0.00000 0.00474 0.00475 0.02907 D7 -0.03403 -0.00005 0.00000 -0.00784 -0.00784 -0.04188 D8 -3.08035 0.00025 0.00000 0.00325 0.00326 -3.07709 D9 -1.56228 0.00006 0.00000 -0.00288 -0.00287 -1.56515 D10 1.67459 0.00036 0.00000 0.00822 0.00824 1.68283 D11 3.08128 -0.00012 0.00000 -0.00621 -0.00623 3.07504 D12 0.03496 0.00018 0.00000 0.00488 0.00487 0.03983 D13 -0.30466 0.00001 0.00000 0.00406 0.00489 -0.29977 D14 2.71877 -0.00056 0.00000 -0.02731 -0.02808 2.69070 D15 1.77857 0.00028 0.00000 0.00107 0.00190 1.78047 D16 -1.48118 -0.00029 0.00000 -0.03029 -0.03107 -1.51224 D17 -2.45908 0.00020 0.00000 -0.00922 -0.00847 -2.46756 D18 0.56435 -0.00037 0.00000 -0.04058 -0.04144 0.52291 D19 0.02589 -0.00004 0.00000 0.00360 0.00359 0.02948 D20 -3.11885 -0.00014 0.00000 0.00436 0.00435 -3.11450 D21 -3.11652 0.00007 0.00000 0.00010 0.00010 -3.11642 D22 0.02193 -0.00004 0.00000 0.00086 0.00086 0.02279 D23 -0.01202 0.00003 0.00000 -0.00449 -0.00449 -0.01652 D24 3.12150 -0.00004 0.00000 -0.00296 -0.00295 3.11854 D25 3.13301 0.00014 0.00000 -0.00533 -0.00533 3.12768 D26 -0.01665 0.00007 0.00000 -0.00379 -0.00379 -0.02045 D27 -3.13241 0.00009 0.00000 0.01040 0.01040 -3.12201 D28 0.00587 -0.00002 0.00000 0.01120 0.01120 0.01707 D29 -0.02532 -0.00002 0.00000 -0.00079 -0.00078 -0.02610 D30 3.12733 -0.00015 0.00000 -0.00085 -0.00084 3.12648 D31 3.12423 0.00005 0.00000 -0.00229 -0.00229 3.12194 D32 -0.00631 -0.00008 0.00000 -0.00236 -0.00235 -0.00866 D33 0.04818 0.00003 0.00000 0.00695 0.00695 0.05513 D34 3.09438 -0.00025 0.00000 -0.00396 -0.00395 3.09044 D35 -3.10459 0.00017 0.00000 0.00703 0.00703 -3.09756 D36 -0.05838 -0.00012 0.00000 -0.00387 -0.00386 -0.06225 D37 -3.13447 -0.00011 0.00000 0.00175 0.00175 -3.13272 D38 -1.06727 0.00025 0.00000 0.00470 0.00470 -1.06257 D39 1.07800 -0.00018 0.00000 0.00229 0.00229 1.08029 D40 -2.90098 -0.00002 0.00000 0.00843 0.00811 -2.89288 D41 -0.76792 0.00028 0.00000 0.00431 0.00404 -0.76388 D42 1.22450 0.00036 0.00000 -0.00000 -0.00032 1.22417 D43 -0.13155 -0.00038 0.00000 -0.04229 -0.04200 -0.17355 D44 2.00151 -0.00008 0.00000 -0.04640 -0.04607 1.95545 D45 -2.28926 0.00001 0.00000 -0.05072 -0.05043 -2.33969 D46 -1.09499 -0.00012 0.00000 -0.01951 -0.01952 -1.11451 D47 1.05255 -0.00049 0.00000 -0.02531 -0.02531 1.02724 D48 3.12191 -0.00033 0.00000 -0.02267 -0.02267 3.09923 D49 3.11985 0.00040 0.00000 -0.00637 -0.00637 3.11348 D50 -1.01579 0.00003 0.00000 -0.01217 -0.01216 -1.02796 D51 1.05356 0.00019 0.00000 -0.00953 -0.00953 1.04403 D52 1.00269 0.00017 0.00000 -0.00606 -0.00606 0.99663 D53 -3.13295 -0.00021 0.00000 -0.01186 -0.01186 3.13837 D54 -1.06360 -0.00004 0.00000 -0.00922 -0.00922 -1.07282 Item Value Threshold Converged? Maximum Force 0.003731 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.105219 0.001800 NO RMS Displacement 0.025512 0.001200 NO Predicted change in Energy=-1.669991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207375 1.109714 -0.136463 2 6 0 0.271148 1.059454 1.242453 3 6 0 1.304956 0.352076 1.874519 4 6 0 2.295396 -0.275357 1.101793 5 6 0 2.231859 -0.206719 -0.281733 6 6 0 1.178315 0.452272 -0.917600 7 1 0 1.163037 0.540931 -1.996717 8 1 0 3.008218 -0.681844 -0.869317 9 1 0 3.111253 -0.806884 1.571993 10 8 0 1.263968 0.333618 3.219536 11 6 0 2.296869 -0.346963 3.945393 12 1 0 2.038127 -0.228199 4.993488 13 1 0 2.317294 -1.407493 3.689301 14 1 0 3.269692 0.107474 3.752355 15 1 0 -0.468508 1.555331 1.857633 16 6 0 -0.465479 -1.629718 -0.652960 17 8 0 -0.176564 -2.069116 0.341739 18 6 0 -1.143980 -1.502604 -1.927204 19 6 0 -1.920153 -2.790545 -2.266123 20 1 0 -1.245056 -3.634025 -2.393590 21 1 0 -2.657991 -3.022768 -1.499671 22 1 0 -2.434510 -2.602553 -3.208591 23 1 0 -1.801241 -0.632781 -1.821833 24 1 0 -0.393489 -1.245653 -2.677472 25 1 0 -0.579363 1.676058 -0.621502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381304 0.000000 3 C 2.413037 1.403086 0.000000 4 C 2.794911 2.428804 1.404190 0.000000 5 C 2.419222 2.787602 2.412638 1.386683 0.000000 6 C 1.408946 2.420217 2.796785 2.419765 1.395905 7 H 2.167337 3.399493 3.878437 3.398430 2.154654 8 H 3.404625 3.870820 3.390978 2.135093 1.083389 9 H 3.876168 3.414383 2.167353 1.081311 2.137716 10 O 3.602977 2.328388 1.345768 2.433009 3.672555 11 C 4.811386 3.658885 2.400222 2.844502 4.229951 12 H 5.608748 4.341720 3.256106 3.900475 5.278820 13 H 5.042276 4.032320 2.722929 2.824431 4.149490 14 H 5.050265 4.024568 2.728788 2.849789 4.177281 15 H 2.152164 1.082327 2.143195 3.400276 3.869585 16 C 2.867750 3.371477 3.667438 3.540605 3.072194 17 O 3.237444 3.286287 3.225908 3.147354 3.107691 18 C 3.443417 4.314331 4.887763 4.744498 3.972806 19 C 4.926849 5.651053 6.117378 5.953140 5.277610 20 H 5.450435 6.127677 6.372465 6.002761 5.319334 21 H 5.210188 5.723952 6.203199 6.233130 5.772707 22 H 5.495312 6.367313 6.967887 6.809351 6.006790 23 H 3.148222 4.067961 4.927619 5.045570 4.338126 24 H 3.516464 4.595767 5.114496 4.738608 3.702891 25 H 1.083958 2.139602 3.396131 3.878402 3.400479 6 7 8 9 10 6 C 0.000000 7 H 1.082861 0.000000 8 H 2.153392 2.484130 0.000000 9 H 3.394083 4.283438 2.446681 0.000000 10 O 4.139724 5.221347 4.559857 2.725363 0.000000 11 C 5.053577 6.114131 4.878483 2.551034 1.434204 12 H 6.011928 7.086629 5.959812 3.632231 2.015407 13 H 5.097012 6.120413 4.667434 2.339678 2.088454 14 H 5.128472 6.138217 4.695875 2.369627 2.087574 15 H 3.410379 4.306618 4.952659 4.298411 2.519690 16 C 2.665854 3.028112 3.607194 4.291909 4.673532 17 O 3.127144 3.751700 3.678861 3.730481 4.016214 18 C 3.199046 3.082725 4.362743 5.552965 5.971504 19 C 4.683469 4.547238 5.539542 6.631824 7.070465 20 H 4.974847 4.835978 5.397140 6.534218 7.317416 21 H 5.208834 5.248548 6.163051 6.901408 6.994140 22 H 5.256720 4.928740 6.227730 7.538826 7.976256 23 H 3.297383 3.192981 4.903121 5.973355 5.978699 24 H 2.907003 2.465377 3.893445 5.525729 6.325817 25 H 2.162118 2.493128 4.300215 4.959543 4.466944 11 12 13 14 15 11 C 0.000000 12 H 1.086073 0.000000 13 H 1.091203 1.780329 0.000000 14 H 1.090946 1.780404 1.790576 0.000000 15 H 3.952819 4.392924 4.460272 4.434006 0.000000 16 C 5.515513 6.333615 5.162213 6.031264 4.055567 17 O 4.697872 5.471069 4.226492 5.314746 3.939515 18 C 6.903792 7.723075 6.598075 7.370906 4.912456 19 C 7.895397 8.656532 7.438808 8.459024 6.164355 20 H 7.970741 8.771993 7.392519 8.494375 6.753172 21 H 7.833217 8.486710 7.368039 8.515845 6.084760 22 H 8.868660 9.639302 8.461012 9.398774 6.842499 23 H 7.080755 7.832818 6.923518 7.571917 4.483579 24 H 7.204721 8.111201 6.921728 7.522800 5.330883 25 H 5.763840 6.481170 6.040027 6.033764 2.484547 16 17 18 19 20 16 C 0.000000 17 O 1.125153 0.000000 18 C 1.449213 2.530797 0.000000 19 C 2.462902 3.218930 1.541461 0.000000 20 H 2.766727 3.327558 2.184191 1.087871 0.000000 21 H 2.732144 3.233840 2.187673 1.088935 1.780200 22 H 3.369680 4.241194 2.125396 1.090023 1.772841 23 H 2.035782 3.063279 1.095302 2.206236 3.105433 24 H 2.061876 3.137002 1.091862 2.210566 2.551485 25 H 3.307887 3.887982 3.482462 4.945001 5.637413 21 22 23 24 25 21 H 0.000000 22 H 1.773960 0.000000 23 H 2.559267 2.490809 0.000000 24 H 3.110196 2.507795 1.757696 0.000000 25 H 5.212566 5.333021 2.874808 3.577423 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.087757 1.522089 0.923421 2 6 0 1.006332 0.757402 1.278701 3 6 0 1.786247 0.140815 0.288647 4 6 0 1.472724 0.332128 -1.066658 5 6 0 0.381578 1.113988 -1.414486 6 6 0 -0.428404 1.688643 -0.433541 7 1 0 -1.249523 2.335929 -0.715271 8 1 0 0.155835 1.267476 -2.462920 9 1 0 2.075175 -0.117802 -1.843735 10 8 0 2.810946 -0.609360 0.733980 11 6 0 3.673142 -1.255368 -0.212717 12 1 0 4.401307 -1.796860 0.384038 13 1 0 3.112420 -1.955792 -0.833781 14 1 0 4.182419 -0.520086 -0.837344 15 1 0 1.279838 0.615747 2.316275 16 6 0 -1.796663 -0.566410 -0.047043 17 8 0 -1.023224 -1.371496 -0.187033 18 6 0 -3.098803 0.032650 0.166920 19 6 0 -4.214405 -1.025014 0.053430 20 1 0 -4.261184 -1.440451 -0.950904 21 1 0 -4.076249 -1.827021 0.776948 22 1 0 -5.151092 -0.510618 0.268292 23 1 0 -3.050905 0.485890 1.162894 24 1 0 -3.209127 0.849129 -0.549566 25 1 0 -0.674633 2.015788 1.689453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7652323 0.5089527 0.4716748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.7052462130 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 2.04D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007156 -0.000357 -0.001190 Ang= 0.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11407500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1925 118. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1924. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1944 1930. Error on total polarization charges = 0.01761 SCF Done: E(RB3LYP) = -539.266913894 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.001349764 -0.000506484 -0.000278307 2 6 -0.001058140 0.000237335 0.000383101 3 6 -0.000141572 0.000034836 -0.000176103 4 6 0.000700518 -0.000364360 -0.000317817 5 6 0.001015671 -0.000196414 0.000399636 6 6 -0.001230907 -0.000800256 -0.000049998 7 1 0.000370427 0.000692216 0.000380514 8 1 -0.000258440 0.000204938 -0.000153659 9 1 -0.000469598 0.000314136 -0.000151141 10 8 0.000123975 0.000254591 -0.000014826 11 6 -0.000690782 0.000411745 -0.000270500 12 1 0.000153396 -0.000024844 0.000137401 13 1 0.000119689 -0.000218204 -0.000034834 14 1 0.000319536 -0.000015903 -0.000077670 15 1 -0.000033326 0.000179739 0.000008635 16 6 0.001639899 0.001069292 -0.001986052 17 8 -0.000217908 -0.000888031 0.002683599 18 6 -0.000433263 0.001694122 -0.000395149 19 6 -0.001074494 -0.000536121 -0.000437518 20 1 0.000072086 -0.000271387 0.000000361 21 1 0.000198768 0.000028076 -0.000529284 22 1 -0.000077535 -0.000606655 0.000305428 23 1 -0.000071785 0.000170979 0.000010595 24 1 -0.000255072 -0.000721254 -0.000050875 25 1 -0.000050907 -0.000142092 0.000614463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683599 RMS 0.000658065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002657281 RMS 0.000447510 Search for a local minimum. Step number 61 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 39 41 42 43 44 45 46 47 48 49 50 52 54 55 53 56 58 57 59 60 61 DE= -1.40D-04 DEPred=-1.67D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4142D-01 4.2834D-01 Trust test= 8.36D-01 RLast= 1.43D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 ITU= 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00004 0.00129 0.00272 0.00429 0.00552 Eigenvalues --- 0.00738 0.00852 0.01387 0.01531 0.01808 Eigenvalues --- 0.01838 0.01940 0.02246 0.02475 0.02790 Eigenvalues --- 0.02962 0.03567 0.04460 0.04858 0.05209 Eigenvalues --- 0.06016 0.06156 0.07485 0.09648 0.09732 Eigenvalues --- 0.10324 0.10705 0.11908 0.13890 0.14976 Eigenvalues --- 0.15553 0.15950 0.16005 0.16089 0.16434 Eigenvalues --- 0.16791 0.17074 0.17532 0.18208 0.20226 Eigenvalues --- 0.21637 0.22144 0.24548 0.26825 0.29602 Eigenvalues --- 0.30832 0.33107 0.33428 0.34332 0.34466 Eigenvalues --- 0.34727 0.34820 0.34861 0.34915 0.35015 Eigenvalues --- 0.35521 0.35748 0.35795 0.36242 0.36313 Eigenvalues --- 0.37540 0.39004 0.40810 0.43299 0.49965 Eigenvalues --- 0.51905 0.60814 0.79697 1.55794 Eigenvalue 1 is 4.08D-05 Eigenvector: R3 D13 A31 D15 D17 1 0.49698 -0.33444 0.31624 -0.27242 -0.22231 D45 A4 D44 D43 D3 1 0.22079 0.21895 0.20899 0.19556 0.17599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 RFO step: Lambda=-6.12828588D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51770 -2.00000 2.48230 Iteration 1 RMS(Cart)= 0.11159921 RMS(Int)= 0.01599630 Iteration 2 RMS(Cart)= 0.02797553 RMS(Int)= 0.00340946 Iteration 3 RMS(Cart)= 0.00024235 RMS(Int)= 0.00340564 Iteration 4 RMS(Cart)= 0.00000743 RMS(Int)= 0.00340564 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00340564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 -0.00018 0.00066 -0.00826 -0.00808 2.60220 R2 2.66252 -0.00044 -0.00139 0.01977 0.01789 2.68041 R3 5.41926 0.00013 0.09196 -0.42768 -0.33572 5.08354 R4 2.04838 -0.00031 0.00158 -0.00122 0.00036 2.04874 R5 2.65145 -0.00006 -0.00084 0.00719 0.00635 2.65779 R6 2.04530 0.00011 -0.00020 -0.00169 -0.00189 2.04341 R7 2.65353 0.00052 -0.00214 0.00710 0.00544 2.65897 R8 2.54313 -0.00024 0.00739 -0.02877 -0.02138 2.52175 R9 2.62045 -0.00035 0.00197 -0.01798 -0.01553 2.60492 R10 2.04338 -0.00057 -0.00045 0.00236 0.00191 2.04529 R11 2.63788 0.00025 -0.00182 0.01490 0.01310 2.65098 R12 2.04731 -0.00020 0.00016 0.00056 0.00072 2.04803 R13 2.04631 -0.00033 0.00020 -0.00034 -0.00014 2.04617 R14 2.71025 -0.00025 -0.00014 0.00978 0.00964 2.71989 R15 2.05238 0.00010 0.00007 -0.00207 -0.00200 2.05038 R16 2.06207 0.00024 0.00076 -0.00577 -0.00501 2.05707 R17 2.06159 0.00028 -0.00010 -0.00249 -0.00259 2.05900 R18 2.12623 0.00266 -0.00460 0.01523 0.01063 2.13686 R19 2.73862 0.00176 -0.00984 0.04464 0.03480 2.77342 R20 2.91294 0.00172 0.00601 -0.03598 -0.02997 2.88297 R21 2.06982 0.00018 0.00018 -0.00374 -0.00357 2.06625 R22 2.06332 -0.00030 0.00210 -0.00407 -0.00197 2.06135 R23 2.05578 0.00026 -0.00132 -0.00053 -0.00184 2.05393 R24 2.05779 -0.00053 0.00034 0.00361 0.00394 2.06173 R25 2.05985 -0.00032 -0.00051 0.00298 0.00247 2.06232 A1 2.09978 0.00042 0.00127 -0.02037 -0.01704 2.08275 A2 1.72730 0.00031 0.00304 0.07658 0.07559 1.80289 A3 2.09349 -0.00051 -0.00656 0.03169 0.02195 2.11544 A4 1.17677 0.00027 0.01242 -0.16329 -0.14923 1.02754 A5 2.08965 0.00009 0.00521 -0.01113 -0.00482 2.08483 A6 1.82163 -0.00024 -0.00989 0.05772 0.04511 1.86674 A7 2.09678 -0.00062 -0.00034 0.00996 0.00828 2.10506 A8 2.11669 0.00025 -0.00001 -0.00118 -0.00073 2.11596 A9 2.06971 0.00037 0.00035 -0.00893 -0.00813 2.06157 A10 2.09102 0.00036 -0.00010 0.00357 0.00329 2.09431 A11 2.02051 -0.00014 -0.00125 0.00061 -0.00055 2.01996 A12 2.17165 -0.00022 0.00134 -0.00417 -0.00274 2.16891 A13 2.08818 -0.00002 -0.00008 -0.00464 -0.00446 2.08373 A14 2.10893 -0.00011 0.00185 0.00178 0.00343 2.11236 A15 2.08605 0.00012 -0.00181 0.00299 0.00098 2.08703 A16 2.10881 -0.00039 0.00090 -0.00074 -0.00018 2.10863 A17 2.07897 0.00051 -0.00220 -0.00005 -0.00235 2.07662 A18 2.09535 -0.00012 0.00136 0.00038 0.00164 2.09699 A19 2.08042 0.00024 -0.00121 0.00930 0.00659 2.08701 A20 2.09968 -0.00024 0.00127 -0.00423 -0.00264 2.09704 A21 2.09815 -0.00005 0.00054 -0.00990 -0.00905 2.08910 A22 2.08334 -0.00058 -0.00077 0.01061 0.00984 2.09318 A23 1.83894 0.00027 -0.00165 -0.00581 -0.00748 1.83146 A24 1.93467 0.00005 0.00189 -0.00506 -0.00318 1.93149 A25 1.93370 0.00008 -0.00103 -0.00390 -0.00494 1.92876 A26 1.91476 -0.00008 -0.00126 0.00484 0.00357 1.91833 A27 1.91521 -0.00010 0.00101 0.00288 0.00387 1.91908 A28 1.92477 -0.00020 0.00092 0.00665 0.00756 1.93233 A29 1.72498 -0.00047 -0.03625 0.11327 0.06259 1.78758 A30 1.75628 0.00122 -0.01661 0.12459 0.09670 1.85298 A31 2.77012 -0.00089 0.06077 -0.29609 -0.22870 2.54143 A32 1.93455 -0.00008 0.00143 -0.00374 -0.00234 1.93221 A33 1.84005 0.00009 0.00693 -0.00792 -0.00099 1.83906 A34 1.87865 0.00021 -0.00908 0.02898 0.01986 1.89851 A35 1.96333 0.00008 -0.00370 0.00079 -0.00291 1.96042 A36 1.97322 -0.00042 -0.00109 0.00465 0.00349 1.97671 A37 1.86678 0.00017 0.00586 -0.02282 -0.01698 1.84979 A38 1.94026 -0.00003 -0.00336 0.00451 0.00113 1.94139 A39 1.94401 0.00014 -0.00024 0.00973 0.00947 1.95348 A40 1.85835 0.00080 -0.00230 -0.00122 -0.00351 1.85484 A41 1.91517 -0.00012 0.00262 -0.00475 -0.00216 1.91301 A42 1.90207 -0.00034 0.00224 -0.00359 -0.00133 1.90073 A43 1.90247 -0.00044 0.00103 -0.00502 -0.00398 1.89849 D1 -0.00008 0.00002 0.00431 -0.00680 -0.00216 -0.00225 D2 -3.13725 -0.00022 -0.00303 0.03361 0.03106 -3.10619 D3 1.20465 0.00049 0.02038 -0.15172 -0.13273 1.07192 D4 -1.93252 0.00025 0.01304 -0.11131 -0.09950 -2.03203 D5 -3.11695 0.00019 0.00781 -0.01544 -0.00735 -3.12430 D6 0.02907 -0.00004 0.00047 0.02497 0.02587 0.05494 D7 -0.04188 -0.00003 0.00441 -0.04044 -0.03609 -0.07797 D8 -3.07709 0.00042 -0.00247 0.01204 0.00974 -3.06735 D9 -1.56515 -0.00040 -0.00629 -0.04570 -0.05252 -1.61766 D10 1.68283 0.00006 -0.01317 0.00679 -0.00668 1.67614 D11 3.07504 -0.00022 0.00072 -0.03121 -0.03061 3.04443 D12 0.03983 0.00024 -0.00616 0.02127 0.01522 0.05505 D13 -0.29977 0.00004 -0.00648 0.25252 0.25971 -0.04006 D14 2.69070 -0.00048 0.02503 0.05636 0.07360 2.76429 D15 1.78047 0.00036 -0.00677 0.20913 0.21178 1.99225 D16 -1.51224 -0.00016 0.02474 0.01297 0.02567 -1.48658 D17 -2.46756 0.00056 0.00295 0.16482 0.17688 -2.29068 D18 0.52291 0.00004 0.03446 -0.03134 -0.00924 0.51368 D19 0.02948 -0.00003 -0.00768 0.03926 0.03133 0.06081 D20 -3.11450 -0.00023 -0.00941 0.04634 0.03685 -3.07764 D21 -3.11642 0.00020 -0.00054 -0.00005 -0.00086 -3.11727 D22 0.02279 0.00000 -0.00227 0.00703 0.00466 0.02745 D23 -0.01652 0.00006 0.00231 -0.02394 -0.02155 -0.03807 D24 3.11854 -0.00009 -0.00313 0.00056 -0.00239 3.11615 D25 3.12768 0.00027 0.00420 -0.03168 -0.02757 3.10011 D26 -0.02045 0.00012 -0.00124 -0.00718 -0.00841 -0.02886 D27 -3.12201 0.00005 0.00513 0.00153 0.00658 -3.11544 D28 0.01707 -0.00016 0.00331 0.00899 0.01237 0.02944 D29 -0.02610 -0.00007 0.00647 -0.02369 -0.01697 -0.04307 D30 3.12648 -0.00018 -0.00027 0.01889 0.01869 -3.13801 D31 3.12194 0.00008 0.01182 -0.04787 -0.03587 3.08607 D32 -0.00866 -0.00003 0.00507 -0.00529 -0.00020 -0.00886 D33 0.05513 0.00005 -0.00986 0.05622 0.04635 0.10148 D34 3.09044 -0.00041 -0.00294 0.00413 0.00112 3.09155 D35 -3.09756 0.00017 -0.00306 0.01323 0.01024 -3.08731 D36 -0.06225 -0.00030 0.00386 -0.03885 -0.03498 -0.09723 D37 -3.13272 -0.00007 0.00720 -0.00504 0.00216 -3.13055 D38 -1.06257 0.00002 0.00572 -0.00530 0.00043 -1.06214 D39 1.08029 -0.00015 0.00749 -0.00305 0.00442 1.08471 D40 -2.89288 0.00025 -0.00380 0.11660 0.10618 -2.78670 D41 -0.76388 0.00035 -0.00311 0.11052 0.10074 -0.66314 D42 1.22417 0.00068 0.00272 0.09364 0.08968 1.31385 D43 -0.17355 -0.00028 0.02537 -0.11275 -0.08068 -0.25423 D44 1.95545 -0.00017 0.02606 -0.11882 -0.08612 1.86933 D45 -2.33969 0.00016 0.03189 -0.13571 -0.09718 -2.43686 D46 -1.11451 0.00015 0.03090 -0.06335 -0.03245 -1.14696 D47 1.02724 0.00007 0.03169 -0.05932 -0.02762 0.99962 D48 3.09923 0.00010 0.03140 -0.06076 -0.02935 3.06988 D49 3.11348 0.00004 0.02361 -0.05136 -0.02777 3.08571 D50 -1.02796 -0.00004 0.02439 -0.04734 -0.02294 -1.05090 D51 1.04403 -0.00001 0.02411 -0.04878 -0.02467 1.01936 D52 0.99663 0.00006 0.01948 -0.02536 -0.00590 0.99073 D53 3.13837 -0.00002 0.02026 -0.02134 -0.00107 3.13730 D54 -1.07282 0.00001 0.01998 -0.02277 -0.00280 -1.07562 Item Value Threshold Converged? Maximum Force 0.002657 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.380806 0.001800 NO RMS Displacement 0.118606 0.001200 NO Predicted change in Energy=-3.613560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121825 1.119067 -0.089337 2 6 0 0.267740 1.104275 1.279857 3 6 0 1.293827 0.354717 1.882678 4 6 0 2.227517 -0.330022 1.083180 5 6 0 2.098097 -0.294697 -0.288744 6 6 0 1.020586 0.370861 -0.892028 7 1 0 0.961523 0.427206 -1.971735 8 1 0 2.818998 -0.827206 -0.898083 9 1 0 3.037542 -0.892571 1.529071 10 8 0 1.299550 0.348512 3.217106 11 6 0 2.329154 -0.363391 3.927535 12 1 0 2.096055 -0.218327 4.977239 13 1 0 2.300465 -1.424087 3.684540 14 1 0 3.308804 0.057158 3.702591 15 1 0 -0.419362 1.637015 1.922777 16 6 0 -0.363669 -1.458296 -0.687758 17 8 0 -0.291084 -1.960456 0.322798 18 6 0 -1.033829 -1.455449 -1.993442 19 6 0 -1.794752 -2.759538 -2.212081 20 1 0 -1.115198 -3.604988 -2.281090 21 1 0 -2.526490 -2.941386 -1.423526 22 1 0 -2.321418 -2.650804 -3.161713 23 1 0 -1.696322 -0.585737 -1.977273 24 1 0 -0.292671 -1.254153 -2.768074 25 1 0 -0.655716 1.706002 -0.565059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377026 0.000000 3 C 2.417987 1.406444 0.000000 4 C 2.812222 2.436517 1.407069 0.000000 5 C 2.438061 2.787084 2.404925 1.378467 0.000000 6 C 1.418413 2.412831 2.788175 2.418546 1.402836 7 H 2.174210 3.393023 3.869391 3.392439 2.155320 8 H 3.422979 3.870782 3.384630 2.126603 1.083770 9 H 3.894527 3.423639 2.172857 1.082322 2.131774 10 O 3.593515 2.321366 1.334454 2.423875 3.652721 11 C 4.817182 3.662468 2.401878 2.846366 4.223164 12 H 5.599679 4.331588 3.247808 3.897879 5.266537 13 H 5.045419 4.038204 2.724733 2.823009 4.135633 14 H 5.065886 4.026681 2.731438 2.860140 4.185733 15 H 2.147034 1.081327 2.140307 3.402958 3.867807 16 C 2.690095 3.291953 3.555482 3.335187 2.751993 17 O 3.134297 3.258960 3.210171 3.095134 2.976058 18 C 3.404304 4.354394 4.870214 4.622614 3.749973 19 C 4.819013 5.601477 6.000413 5.739333 4.992888 20 H 5.352635 6.063828 6.230540 5.763459 5.025209 21 H 5.028013 5.611004 6.032421 5.975230 5.447889 22 H 5.442505 6.366467 6.895581 6.640629 5.773847 23 H 3.126710 4.162039 4.972390 4.982798 4.163345 24 H 3.602723 4.718260 5.170584 4.694414 3.575389 25 H 1.084147 2.149084 3.408535 3.895525 3.415059 6 7 8 9 10 6 C 0.000000 7 H 1.082789 0.000000 8 H 2.160945 2.485255 0.000000 9 H 3.395010 4.278704 2.437849 0.000000 10 O 4.118652 5.200435 4.541565 2.722199 0.000000 11 C 5.047738 6.107114 4.872541 2.556262 1.439305 12 H 5.996005 7.070511 5.950865 3.637426 2.013405 13 H 5.079853 6.100287 4.650331 2.339197 2.088644 14 H 5.142458 6.151799 4.710436 2.387416 2.087507 15 H 3.405836 4.305543 4.951424 4.301627 2.508024 16 C 2.302977 2.638153 3.251443 4.099099 4.612896 17 O 2.937911 3.540458 3.528090 3.698003 4.029698 18 C 2.961273 2.743409 4.054476 5.413039 5.987381 19 C 4.412262 4.220208 5.171768 6.390058 6.979308 20 H 4.722122 4.546104 5.010656 6.254581 7.189668 21 H 4.882132 4.879978 5.772355 6.623739 6.855470 22 H 5.044890 4.654879 5.905371 7.335754 7.924433 23 H 3.078055 2.844332 4.648770 5.898988 6.068743 24 H 2.807999 2.243686 3.655357 5.448533 6.397349 25 H 2.167832 2.495900 4.312966 4.977762 4.468849 11 12 13 14 15 11 C 0.000000 12 H 1.085015 0.000000 13 H 1.088552 1.779526 0.000000 14 H 1.089576 1.780837 1.791971 0.000000 15 H 3.946520 4.370282 4.457759 4.422997 0.000000 16 C 5.454451 6.299203 5.120134 5.921049 4.049561 17 O 4.733962 5.513372 4.278449 5.334132 3.939313 18 C 6.896391 7.740610 6.584677 7.320603 5.027690 19 C 7.774510 8.560518 7.302354 8.304420 6.190188 20 H 7.805033 8.629309 7.211922 8.293825 6.755389 21 H 7.671843 8.351812 7.189856 8.325803 6.049751 22 H 8.781658 9.574631 8.350917 9.281763 6.917749 23 H 7.149870 7.929840 6.980921 7.597726 4.667081 24 H 7.245592 8.171220 6.956253 7.520616 5.511713 25 H 5.777131 6.480151 6.049426 6.053837 2.499990 16 17 18 19 20 16 C 0.000000 17 O 1.130777 0.000000 18 C 1.467628 2.484284 0.000000 19 C 2.462679 3.053712 1.525600 0.000000 20 H 2.777011 3.188084 2.170226 1.086895 0.000000 21 H 2.723730 3.001484 2.181937 1.091022 1.779755 22 H 3.372731 4.091534 2.109886 1.091330 1.772267 23 H 2.049432 3.025702 1.093415 2.188660 3.089642 24 H 2.091514 3.170545 1.090821 2.198081 2.537741 25 H 3.180114 3.790008 3.489701 4.893989 5.600223 21 22 23 24 25 21 H 0.000000 22 H 1.774200 0.000000 23 H 2.558300 2.461330 0.000000 24 H 3.105561 2.494274 1.744242 0.000000 25 H 5.082812 5.338439 2.886048 3.707774 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.109304 1.596388 0.780957 2 6 0 1.049634 0.959121 1.164302 3 6 0 1.789177 0.200228 0.239509 4 6 0 1.387115 0.146625 -1.107828 5 6 0 0.241211 0.805727 -1.498546 6 6 0 -0.552897 1.483535 -0.561572 7 1 0 -1.423644 2.034184 -0.894761 8 1 0 -0.064180 0.757267 -2.537269 9 1 0 1.956922 -0.413043 -1.838247 10 8 0 2.853196 -0.436971 0.732061 11 6 0 3.693003 -1.213769 -0.141386 12 1 0 4.461963 -1.625883 0.503687 13 1 0 3.125509 -2.019677 -0.603350 14 1 0 4.146371 -0.577240 -0.900639 15 1 0 1.398768 0.997604 2.186990 16 6 0 -1.702587 -0.428785 0.008469 17 8 0 -1.031284 -1.329451 0.138125 18 6 0 -3.077216 0.078907 0.089557 19 6 0 -4.074091 -1.073304 0.167690 20 1 0 -4.075708 -1.655359 -0.750216 21 1 0 -3.873456 -1.728759 1.016486 22 1 0 -5.057351 -0.618593 0.299748 23 1 0 -3.100944 0.709878 0.982232 24 1 0 -3.255453 0.746160 -0.754774 25 1 0 -0.678366 2.196791 1.481714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8833989 0.5195641 0.4868698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.9283551470 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.98D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997476 0.070208 -0.006963 -0.008005 Ang= 8.14 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= 11267532. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 412 212. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1348 735. Error on total polarization charges = 0.01641 SCF Done: E(RB3LYP) = -539.267318301 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006618862 0.000766524 0.003229742 2 6 -0.006150567 0.001823653 -0.002222931 3 6 0.001287050 -0.001931297 0.000208740 4 6 0.002104791 -0.001272792 -0.000121054 5 6 0.004740160 -0.001065041 0.001917636 6 6 -0.006694537 -0.005343740 -0.003035571 7 1 0.001939004 0.003233645 0.001358426 8 1 -0.000721888 0.000984843 -0.000733038 9 1 -0.000966824 0.001228125 -0.000265123 10 8 0.000078272 0.001214436 -0.000307811 11 6 -0.001300708 0.001658017 -0.000123304 12 1 0.000380957 -0.000179350 0.000617661 13 1 -0.000004933 -0.001203505 -0.000422038 14 1 0.000675091 0.000076746 -0.000169748 15 1 -0.000109225 0.001042440 0.000287093 16 6 -0.000675948 0.012398351 -0.017034407 17 8 0.001951527 -0.008692287 0.018249065 18 6 0.001709136 0.000742659 -0.001183444 19 6 -0.004725300 -0.001155229 -0.003697484 20 1 0.000276511 -0.001213523 0.000165220 21 1 0.001080238 0.000466903 -0.000965708 22 1 -0.000528683 -0.002466006 0.000612102 23 1 -0.000588921 0.001453970 0.001146542 24 1 0.000010294 -0.001610743 0.000536918 25 1 -0.000384360 -0.000956799 0.001952514 ------------------------------------------------------------------- Cartesian Forces: Max 0.018249065 RMS 0.003956243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020291104 RMS 0.002292332 Search for a local minimum. Step number 62 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 61 62 DE= -4.04D-04 DEPred=-3.61D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 2.3784D-01 2.0464D+00 Trust test= 1.12D+00 RLast= 6.82D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 ITU= 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00174 0.00270 0.00380 0.00549 Eigenvalues --- 0.00671 0.00942 0.01405 0.01567 0.01807 Eigenvalues --- 0.01912 0.01920 0.02369 0.02452 0.02755 Eigenvalues --- 0.03312 0.03611 0.04386 0.04822 0.05258 Eigenvalues --- 0.06006 0.06113 0.07431 0.09666 0.09784 Eigenvalues --- 0.10402 0.11229 0.11801 0.14219 0.14989 Eigenvalues --- 0.15494 0.15968 0.15995 0.16086 0.16451 Eigenvalues --- 0.16784 0.17072 0.17466 0.18104 0.20780 Eigenvalues --- 0.21752 0.22196 0.24957 0.27186 0.29496 Eigenvalues --- 0.30834 0.33176 0.33446 0.34408 0.34564 Eigenvalues --- 0.34734 0.34815 0.34873 0.34977 0.35315 Eigenvalues --- 0.35555 0.35738 0.35807 0.36229 0.36309 Eigenvalues --- 0.38068 0.39305 0.40831 0.43277 0.49967 Eigenvalues --- 0.53181 0.60987 0.78586 2.28815 RFO step: Lambda=-7.83347518D-04 EMin= 2.37835672D-04 Quartic linear search produced a step of -0.05749. Maximum step size ( 0.238) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.06209279 RMS(Int)= 0.00129382 Iteration 2 RMS(Cart)= 0.00208196 RMS(Int)= 0.00029672 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00029671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60220 -0.00307 0.00046 -0.00820 -0.00793 2.59427 R2 2.68041 0.00026 -0.00103 0.01221 0.01103 2.69144 R3 5.08354 0.00084 0.01930 -0.14536 -0.12606 4.95749 R4 2.04874 -0.00109 -0.00002 0.00007 0.00005 2.04879 R5 2.65779 0.00213 -0.00036 0.00601 0.00561 2.66340 R6 2.04341 0.00077 0.00011 -0.00052 -0.00041 2.04300 R7 2.65897 0.00162 -0.00031 0.00262 0.00246 2.66144 R8 2.52175 -0.00041 0.00123 -0.00929 -0.00806 2.51369 R9 2.60492 0.00014 0.00089 -0.00968 -0.00860 2.59633 R10 2.04529 -0.00148 -0.00011 0.00051 0.00040 2.04569 R11 2.65098 0.00313 -0.00075 0.00897 0.00826 2.65924 R12 2.04803 -0.00056 -0.00004 0.00022 0.00018 2.04821 R13 2.04617 -0.00130 0.00001 -0.00053 -0.00052 2.04565 R14 2.71989 -0.00038 -0.00055 0.00731 0.00675 2.72664 R15 2.05038 0.00049 0.00011 -0.00080 -0.00068 2.04970 R16 2.05707 0.00128 0.00029 -0.00130 -0.00101 2.05605 R17 2.05900 0.00067 0.00015 -0.00170 -0.00155 2.05745 R18 2.13686 0.02029 -0.00061 0.00967 0.00906 2.14592 R19 2.77342 0.00429 -0.00200 0.01624 0.01424 2.78766 R20 2.88297 0.00622 0.00172 -0.01289 -0.01116 2.87180 R21 2.06625 0.00153 0.00021 0.00174 0.00194 2.06820 R22 2.06135 -0.00067 0.00011 -0.00159 -0.00148 2.05988 R23 2.05393 0.00112 0.00011 -0.00023 -0.00012 2.05381 R24 2.06173 -0.00152 -0.00023 0.00253 0.00230 2.06404 R25 2.06232 -0.00052 -0.00014 0.00165 0.00151 2.06382 A1 2.08275 0.00202 0.00098 -0.00735 -0.00560 2.07715 A2 1.80289 0.00182 -0.00435 0.05304 0.04734 1.85023 A3 2.11544 -0.00211 -0.00126 0.00732 0.00510 2.12054 A4 1.02754 0.00056 0.00858 -0.10287 -0.09360 0.93395 A5 2.08483 0.00009 0.00028 0.00014 0.00059 2.08542 A6 1.86674 -0.00116 -0.00259 0.02696 0.02378 1.89052 A7 2.10506 -0.00144 -0.00048 0.00247 0.00148 2.10654 A8 2.11596 0.00057 0.00004 0.00131 0.00160 2.11756 A9 2.06157 0.00090 0.00047 -0.00417 -0.00346 2.05811 A10 2.09431 0.00104 -0.00019 0.00308 0.00274 2.09706 A11 2.01996 -0.00130 0.00003 -0.00025 -0.00015 2.01981 A12 2.16891 0.00026 0.00016 -0.00282 -0.00259 2.16631 A13 2.08373 -0.00042 0.00026 -0.00348 -0.00316 2.08057 A14 2.11236 -0.00018 -0.00020 0.00182 0.00156 2.11392 A15 2.08703 0.00061 -0.00006 0.00152 0.00140 2.08843 A16 2.10863 -0.00090 0.00001 0.00049 0.00046 2.10909 A17 2.07662 0.00175 0.00013 -0.00022 -0.00008 2.07654 A18 2.09699 -0.00083 -0.00009 -0.00085 -0.00094 2.09605 A19 2.08701 -0.00034 -0.00038 0.00098 -0.00017 2.08684 A20 2.09704 -0.00044 0.00015 -0.00045 -0.00049 2.09654 A21 2.08910 0.00046 0.00052 -0.00777 -0.00742 2.08168 A22 2.09318 -0.00103 -0.00057 0.00400 0.00343 2.09662 A23 1.83146 0.00098 0.00043 -0.00180 -0.00138 1.83008 A24 1.93149 -0.00032 0.00018 -0.00102 -0.00084 1.93065 A25 1.92876 0.00004 0.00028 -0.00416 -0.00388 1.92488 A26 1.91833 -0.00014 -0.00021 0.00141 0.00120 1.91953 A27 1.91908 -0.00025 -0.00022 0.00144 0.00122 1.92030 A28 1.93233 -0.00024 -0.00043 0.00386 0.00342 1.93575 A29 1.78758 -0.00312 -0.00360 0.02409 0.01998 1.80756 A30 1.85298 0.00406 -0.00556 0.06016 0.05426 1.90724 A31 2.54143 -0.00092 0.01315 -0.12134 -0.10789 2.43354 A32 1.93221 0.00335 0.00013 0.00170 0.00182 1.93403 A33 1.83906 -0.00168 0.00006 0.00089 0.00095 1.84001 A34 1.89851 -0.00115 -0.00114 0.00642 0.00526 1.90377 A35 1.96042 -0.00037 0.00017 -0.00399 -0.00382 1.95660 A36 1.97671 -0.00135 -0.00020 0.00420 0.00398 1.98069 A37 1.84979 0.00104 0.00098 -0.00956 -0.00858 1.84121 A38 1.94139 0.00021 -0.00007 -0.00375 -0.00381 1.93758 A39 1.95348 -0.00113 -0.00054 0.00115 0.00060 1.95408 A40 1.85484 0.00384 0.00020 0.00504 0.00524 1.86008 A41 1.91301 -0.00016 0.00012 -0.00156 -0.00144 1.91157 A42 1.90073 -0.00157 0.00008 0.00035 0.00043 1.90116 A43 1.89849 -0.00117 0.00023 -0.00100 -0.00078 1.89771 D1 -0.00225 0.00045 0.00012 0.00700 0.00728 0.00503 D2 -3.10619 -0.00063 -0.00179 0.01981 0.01820 -3.08800 D3 1.07192 0.00196 0.00763 -0.08369 -0.07642 0.99550 D4 -2.03203 0.00088 0.00572 -0.07087 -0.06550 -2.09753 D5 -3.12430 0.00064 0.00042 0.00049 0.00098 -3.12332 D6 0.05494 -0.00043 -0.00149 0.01331 0.01189 0.06683 D7 -0.07797 -0.00072 0.00208 -0.03619 -0.03415 -0.11212 D8 -3.06735 0.00171 -0.00056 0.01898 0.01848 -3.04887 D9 -1.61766 -0.00216 0.00302 -0.05019 -0.04734 -1.66501 D10 1.67614 0.00027 0.00038 0.00498 0.00528 1.68143 D11 3.04443 -0.00093 0.00176 -0.02972 -0.02792 3.01651 D12 0.05505 0.00150 -0.00087 0.02545 0.02471 0.07975 D13 -0.04006 -0.00104 -0.01493 0.13746 0.12393 0.08387 D14 2.76429 -0.00135 -0.00423 0.04268 0.03907 2.80337 D15 1.99225 0.00028 -0.01218 0.10307 0.09073 2.08298 D16 -1.48658 -0.00003 -0.00148 0.00829 0.00587 -1.48070 D17 -2.29068 0.00103 -0.01017 0.08305 0.07281 -2.21787 D18 0.51368 0.00072 0.00053 -0.01173 -0.01205 0.50163 D19 0.06081 -0.00001 -0.00180 0.02399 0.02210 0.08292 D20 -3.07764 -0.00095 -0.00212 0.02019 0.01801 -3.05963 D21 -3.11727 0.00103 0.00005 0.01168 0.01165 -3.10562 D22 0.02745 0.00009 -0.00027 0.00788 0.00756 0.03501 D23 -0.03807 -0.00008 0.00124 -0.02512 -0.02390 -0.06198 D24 3.11615 -0.00075 0.00014 -0.01192 -0.01176 3.10439 D25 3.10011 0.00094 0.00159 -0.02097 -0.01945 3.08066 D26 -0.02886 0.00027 0.00048 -0.00777 -0.00730 -0.03616 D27 -3.11544 0.00048 -0.00038 0.00760 0.00720 -3.10823 D28 0.02944 -0.00051 -0.00071 0.00361 0.00292 0.03236 D29 -0.04307 -0.00020 0.00098 -0.00449 -0.00348 -0.04655 D30 -3.13801 -0.00078 -0.00107 0.00986 0.00883 -3.12919 D31 3.08607 0.00046 0.00206 -0.01750 -0.01544 3.07064 D32 -0.00886 -0.00013 0.00001 -0.00315 -0.00313 -0.01200 D33 0.10148 0.00055 -0.00266 0.03547 0.03277 0.13424 D34 3.09155 -0.00195 -0.00006 -0.01881 -0.01881 3.07275 D35 -3.08731 0.00120 -0.00059 0.02097 0.02035 -3.06696 D36 -0.09723 -0.00129 0.00201 -0.03331 -0.03122 -0.12846 D37 -3.13055 -0.00003 -0.00012 0.00683 0.00670 -3.12385 D38 -1.06214 0.00020 -0.00002 0.00693 0.00691 -1.05523 D39 1.08471 -0.00030 -0.00025 0.00826 0.00800 1.09271 D40 -2.78670 0.00041 -0.00610 0.06580 0.05943 -2.72727 D41 -0.66314 0.00079 -0.00579 0.06249 0.05643 -0.60671 D42 1.31385 0.00065 -0.00516 0.05482 0.04939 1.36324 D43 -0.25423 0.00026 0.00464 0.00461 0.00953 -0.24470 D44 1.86933 0.00064 0.00495 0.00130 0.00653 1.87586 D45 -2.43686 0.00049 0.00559 -0.00637 -0.00051 -2.43738 D46 -1.14696 0.00052 0.00187 -0.02062 -0.01876 -1.16572 D47 0.99962 -0.00035 0.00159 -0.02456 -0.02298 0.97664 D48 3.06988 -0.00001 0.00169 -0.02203 -0.02034 3.04954 D49 3.08571 0.00066 0.00160 -0.02030 -0.01871 3.06700 D50 -1.05090 -0.00021 0.00132 -0.02425 -0.02293 -1.07383 D51 1.01936 0.00013 0.00142 -0.02171 -0.02029 0.99907 D52 0.99073 0.00055 0.00034 -0.00792 -0.00758 0.98315 D53 3.13730 -0.00032 0.00006 -0.01186 -0.01180 3.12550 D54 -1.07562 0.00002 0.00016 -0.00933 -0.00916 -1.08478 Item Value Threshold Converged? Maximum Force 0.020291 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.208273 0.001800 NO RMS Displacement 0.061929 0.001200 NO Predicted change in Energy=-3.550887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079660 1.124671 -0.055759 2 6 0 0.268968 1.132394 1.303933 3 6 0 1.289562 0.358938 1.892656 4 6 0 2.192955 -0.355239 1.081888 5 6 0 2.021315 -0.346989 -0.281240 6 6 0 0.927339 0.316931 -0.866614 7 1 0 0.851310 0.362273 -1.945501 8 1 0 2.711855 -0.907379 -0.900820 9 1 0 3.003338 -0.926595 1.516294 10 8 0 1.323513 0.363719 3.222401 11 6 0 2.354635 -0.362675 3.923139 12 1 0 2.138728 -0.207177 4.974651 13 1 0 2.304523 -1.423400 3.686212 14 1 0 3.334813 0.043979 3.679687 15 1 0 -0.383244 1.692926 1.959083 16 6 0 -0.320179 -1.382486 -0.716413 17 8 0 -0.341999 -1.921079 0.283068 18 6 0 -0.979710 -1.439506 -2.034698 19 6 0 -1.739265 -2.745036 -2.202424 20 1 0 -1.057235 -3.590210 -2.243830 21 1 0 -2.465475 -2.900885 -1.401598 22 1 0 -2.274087 -2.674529 -3.152023 23 1 0 -1.643495 -0.569900 -2.065954 24 1 0 -0.236237 -1.266436 -2.812824 25 1 0 -0.690416 1.727396 -0.523885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372829 0.000000 3 C 2.417960 1.409411 0.000000 4 C 2.819643 2.442147 1.408372 0.000000 5 C 2.446763 2.787843 2.399921 1.373916 0.000000 6 C 1.424250 2.410333 2.783261 2.418730 1.407209 7 H 2.178949 3.389842 3.863098 3.388203 2.154467 8 H 3.431006 3.871602 3.380826 2.122557 1.083864 9 H 3.902170 3.429476 2.175148 1.082532 2.128718 10 O 3.587833 2.320225 1.330187 2.419634 3.642463 11 C 4.818645 3.666808 2.403740 2.845857 4.217600 12 H 5.596303 4.331815 3.246577 3.895956 5.259061 13 H 5.044306 4.043614 2.724650 2.817076 4.120624 14 H 5.071239 4.028431 2.734178 2.865619 4.191309 15 H 2.144011 1.081110 2.140612 3.406061 3.868101 16 C 2.623389 3.279255 3.525772 3.256526 2.596964 17 O 3.093411 3.277063 3.232839 3.084795 2.895075 18 C 3.407854 4.395489 4.879356 4.577614 3.643400 19 C 4.784485 5.600179 5.964741 5.653335 4.856289 20 H 5.320741 6.053794 6.181727 5.664730 4.883412 21 H 4.949151 5.573546 5.964802 5.860801 5.282885 22 H 5.436994 6.388688 6.881156 6.577201 5.666508 23 H 3.143521 4.232194 5.013598 4.967227 4.082368 24 H 3.663140 4.791378 5.206866 4.679748 3.514377 25 H 1.084176 2.148340 3.410669 3.902525 3.422782 6 7 8 9 10 6 C 0.000000 7 H 1.082513 0.000000 8 H 2.164394 2.482942 0.000000 9 H 3.396229 4.275094 2.434702 0.000000 10 O 4.108428 5.189431 4.532564 2.719839 0.000000 11 C 5.043885 6.101350 4.867740 2.555724 1.442878 12 H 5.988533 7.061885 5.944739 3.636667 2.015162 13 H 5.064939 6.084130 4.633903 2.333174 2.090764 14 H 5.151629 6.157259 4.719556 2.394193 2.087264 15 H 3.405225 4.305873 4.951795 4.304287 2.505151 16 C 2.113500 2.434590 3.074567 4.029712 4.611422 17 O 2.818098 3.406494 3.428586 3.701503 4.078470 18 C 2.843648 2.570409 3.898268 5.360718 6.016108 19 C 4.274437 4.053697 4.988349 6.295067 6.962306 20 H 4.593584 4.399280 4.817395 6.141793 7.154104 21 H 4.706563 4.684559 5.570421 6.505369 6.811420 22 H 4.941767 4.521722 5.748943 7.259453 7.925084 23 H 2.972218 2.665991 4.521118 5.878162 6.135266 24 H 2.765628 2.141892 3.532128 5.417712 6.443149 25 H 2.173478 2.502293 4.319672 4.984959 4.466563 11 12 13 14 15 11 C 0.000000 12 H 1.084654 0.000000 13 H 1.088017 1.779540 0.000000 14 H 1.088754 1.780627 1.792970 0.000000 15 H 3.947024 4.366278 4.463020 4.416271 0.000000 16 C 5.451613 6.309975 5.125801 5.892322 4.076814 17 O 4.790677 5.576955 4.339718 5.377492 3.983938 18 C 6.911820 7.770089 6.596610 7.312321 5.110596 19 C 7.743268 8.543417 7.264639 8.253733 6.233173 20 H 7.751732 8.588688 7.152753 8.221038 6.784561 21 H 7.617664 8.313321 7.128931 8.254394 6.060772 22 H 8.765139 9.570977 8.324088 9.247827 6.983792 23 H 7.203973 8.000432 7.028707 7.627109 4.786391 24 H 7.273418 8.210193 6.979797 7.524778 5.616986 25 H 5.780723 6.479238 6.051618 6.058579 2.502134 16 17 18 19 20 16 C 0.000000 17 O 1.135570 0.000000 18 C 1.475165 2.451658 0.000000 19 C 2.465478 2.967984 1.519692 0.000000 20 H 2.783936 3.111715 2.162238 1.086829 0.000000 21 H 2.716120 2.882233 2.178059 1.092242 1.779793 22 H 3.379250 4.012542 2.109291 1.092128 1.773137 23 H 2.057359 3.006240 1.094442 2.181516 3.081820 24 H 2.101298 3.166116 1.090039 2.194981 2.529371 25 H 3.137755 3.752857 3.520726 4.890831 5.600865 21 22 23 24 25 21 H 0.000000 22 H 1.775345 0.000000 23 H 2.559396 2.450848 0.000000 24 H 3.103624 2.500123 1.738779 0.000000 25 H 5.034103 5.365824 2.926415 3.795859 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.104259 1.655972 0.644788 2 6 0 1.083026 1.099889 1.051954 3 6 0 1.798767 0.230950 0.203957 4 6 0 1.353318 0.001002 -1.112179 5 6 0 0.177348 0.574317 -1.531761 6 6 0 -0.608662 1.337370 -0.648487 7 1 0 -1.496900 1.830763 -1.021891 8 1 0 -0.167885 0.385417 -2.541659 9 1 0 1.909476 -0.636321 -1.787740 10 8 0 2.884461 -0.327061 0.732437 11 6 0 3.711110 -1.200330 -0.065028 12 1 0 4.500959 -1.523485 0.604437 13 1 0 3.139947 -2.060275 -0.408611 14 1 0 4.135353 -0.654423 -0.906091 15 1 0 1.475746 1.276764 2.043562 16 6 0 -1.673740 -0.355587 0.034437 17 8 0 -1.063143 -1.267694 0.325558 18 6 0 -3.076090 0.102130 0.038763 19 6 0 -4.023572 -1.062804 0.272582 20 1 0 -4.004567 -1.754863 -0.565207 21 1 0 -3.791017 -1.599683 1.194900 22 1 0 -5.025689 -0.637069 0.357755 23 1 0 -3.136221 0.848506 0.836955 24 1 0 -3.276132 0.646231 -0.884342 25 1 0 -0.657083 2.339028 1.279814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583704 0.5211222 0.4909221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 689.6956936963 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.91D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998474 0.055050 -0.003788 -0.002041 Ang= 6.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11093787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 243 227. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1905 1824. Error on total polarization charges = 0.01634 SCF Done: E(RB3LYP) = -539.267499816 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0040 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 0.008107748 0.002180295 0.004711600 2 6 -0.008111020 0.002166852 -0.002775018 3 6 0.002426863 -0.002613339 0.002491579 4 6 0.002532656 -0.002134773 -0.000429609 5 6 0.009456709 0.000077649 0.003213223 6 6 -0.009955562 -0.008531788 -0.005039586 7 1 0.003634908 0.006216271 0.001877663 8 1 -0.001013982 0.000848936 -0.000979036 9 1 -0.001210452 0.001542961 -0.000290760 10 8 0.000180292 0.001387893 -0.002296631 11 6 -0.001577468 0.001809519 -0.000089475 12 1 0.000230495 -0.000084325 0.000662369 13 1 -0.000163838 -0.001270511 -0.000557750 14 1 0.000906068 0.000061442 -0.000177922 15 1 0.000012076 0.001411263 0.000257225 16 6 -0.000568049 0.017975515 -0.024199784 17 8 0.000510588 -0.013399880 0.026791746 18 6 0.000582100 0.000589845 -0.000972990 19 6 -0.005964315 -0.001375067 -0.005141043 20 1 0.000107296 -0.001841443 0.000065437 21 1 0.001548239 0.000380056 -0.001575985 22 1 -0.000445074 -0.003142246 0.001000890 23 1 -0.000776665 0.001295890 0.001273129 24 1 0.000180947 -0.002153423 -0.000056328 25 1 -0.000630559 -0.001397590 0.002237056 ------------------------------------------------------------------- Cartesian Forces: Max 0.026791746 RMS 0.005757381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029925909 RMS 0.003503687 Search for a local minimum. Step number 63 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 62 63 DE= -1.82D-04 DEPred=-3.55D-04 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 4.0000D-01 9.8506D-01 Trust test= 5.11D-01 RLast= 3.28D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 ITU= -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00273 0.00342 0.00417 0.00464 Eigenvalues --- 0.00558 0.01078 0.01360 0.01398 0.01673 Eigenvalues --- 0.01818 0.01925 0.02190 0.02351 0.02667 Eigenvalues --- 0.02822 0.03541 0.04669 0.05137 0.05241 Eigenvalues --- 0.05752 0.06067 0.07502 0.09578 0.09775 Eigenvalues --- 0.10432 0.10679 0.12700 0.14063 0.15287 Eigenvalues --- 0.15476 0.15971 0.15983 0.16069 0.16517 Eigenvalues --- 0.16868 0.17088 0.17490 0.18136 0.21298 Eigenvalues --- 0.21927 0.22156 0.24628 0.27217 0.29449 Eigenvalues --- 0.31226 0.33132 0.33430 0.34387 0.34519 Eigenvalues --- 0.34758 0.34814 0.34853 0.34909 0.35023 Eigenvalues --- 0.35518 0.35734 0.35842 0.36171 0.36332 Eigenvalues --- 0.37696 0.38954 0.41015 0.43383 0.49969 Eigenvalues --- 0.53307 0.57286 0.78597 1.43328 RFO step: Lambda=-3.85585936D-03 EMin= 1.59978208D-03 Quartic linear search produced a step of -0.25647. Iteration 1 RMS(Cart)= 0.11460753 RMS(Int)= 0.00286353 Iteration 2 RMS(Cart)= 0.00657778 RMS(Int)= 0.00114653 Iteration 3 RMS(Cart)= 0.00001387 RMS(Int)= 0.00114648 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00114648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59427 -0.00396 0.00203 -0.03262 -0.03118 2.56309 R2 2.69144 0.00191 -0.00283 0.02040 0.01754 2.70899 R3 4.95749 0.00310 0.03233 0.08461 0.11694 5.07443 R4 2.04879 -0.00129 -0.00001 -0.00463 -0.00464 2.04415 R5 2.66340 0.00323 -0.00144 0.02253 0.02053 2.68393 R6 2.04300 0.00088 0.00010 0.00152 0.00163 2.04463 R7 2.66144 0.00227 -0.00063 0.00211 0.00148 2.66292 R8 2.51369 -0.00242 0.00207 0.00569 0.00775 2.52144 R9 2.59633 0.00019 0.00221 -0.01133 -0.00854 2.58779 R10 2.04569 -0.00184 -0.00010 0.00036 0.00026 2.04594 R11 2.65924 0.00651 -0.00212 0.02314 0.02161 2.68085 R12 2.04821 -0.00053 -0.00005 -0.00047 -0.00052 2.04769 R13 2.04565 -0.00187 0.00013 -0.00356 -0.00343 2.04223 R14 2.72664 -0.00084 -0.00173 0.01912 0.01738 2.74403 R15 2.04970 0.00060 0.00018 -0.00091 -0.00073 2.04897 R16 2.05605 0.00135 0.00026 0.00407 0.00433 2.06038 R17 2.05745 0.00086 0.00040 -0.00226 -0.00186 2.05559 R18 2.14592 0.02993 -0.00232 0.03240 0.03008 2.17599 R19 2.78766 0.00720 -0.00365 0.00362 -0.00003 2.78763 R20 2.87180 0.00814 0.00286 0.00465 0.00752 2.87932 R21 2.06820 0.00145 -0.00050 0.01378 0.01328 2.08148 R22 2.05988 -0.00017 0.00038 -0.00094 -0.00056 2.05931 R23 2.05381 0.00151 0.00003 0.00546 0.00550 2.05931 R24 2.06404 -0.00225 -0.00059 -0.00043 -0.00102 2.06302 R25 2.06382 -0.00086 -0.00039 -0.00076 -0.00115 2.06267 A1 2.07715 0.00169 0.00144 0.01177 0.01560 2.09275 A2 1.85023 0.00033 -0.01214 0.09723 0.08298 1.93322 A3 2.12054 -0.00187 -0.00131 -0.02701 -0.02989 2.09065 A4 0.93395 0.00515 0.02401 -0.15990 -0.13391 0.80004 A5 2.08542 0.00016 -0.00015 0.01555 0.01429 2.09972 A6 1.89052 -0.00244 -0.00610 0.02818 0.02319 1.91371 A7 2.10654 -0.00095 -0.00038 -0.01101 -0.01337 2.09317 A8 2.11756 0.00017 -0.00041 0.00947 0.00940 2.12696 A9 2.05811 0.00084 0.00089 0.00369 0.00492 2.06303 A10 2.09706 0.00151 -0.00070 0.00824 0.00628 2.10334 A11 2.01981 -0.00270 0.00004 0.00605 0.00630 2.02611 A12 2.16631 0.00119 0.00066 -0.01434 -0.01344 2.15287 A13 2.08057 -0.00066 0.00081 -0.00442 -0.00332 2.07725 A14 2.11392 -0.00020 -0.00040 0.00455 0.00402 2.11795 A15 2.08843 0.00089 -0.00036 -0.00023 -0.00073 2.08770 A16 2.10909 -0.00121 -0.00012 0.00030 0.00100 2.11008 A17 2.07654 0.00222 0.00002 0.00370 0.00329 2.07983 A18 2.09605 -0.00100 0.00024 -0.00345 -0.00367 2.09239 A19 2.08684 -0.00053 0.00004 -0.01584 -0.02105 2.06578 A20 2.09654 -0.00123 0.00013 -0.00299 -0.00905 2.08749 A21 2.08168 0.00100 0.00190 -0.01904 -0.02306 2.05862 A22 2.09662 -0.00006 -0.00088 -0.00763 -0.00851 2.08811 A23 1.83008 0.00067 0.00035 0.00361 0.00395 1.83403 A24 1.93065 -0.00061 0.00022 0.00147 0.00166 1.93231 A25 1.92488 0.00031 0.00099 -0.01438 -0.01340 1.91149 A26 1.91953 0.00000 -0.00031 0.00600 0.00567 1.92520 A27 1.92030 -0.00017 -0.00031 0.00184 0.00152 1.92182 A28 1.93575 -0.00016 -0.00088 0.00159 0.00069 1.93644 A29 1.80756 -0.00519 -0.00512 -0.04096 -0.04584 1.76172 A30 1.90724 0.00728 -0.01392 0.06642 0.05272 1.95996 A31 2.43354 -0.00168 0.02767 -0.03168 -0.00395 2.42959 A32 1.93403 0.00563 -0.00047 0.01585 0.01538 1.94941 A33 1.84001 -0.00242 -0.00024 0.00455 0.00429 1.84430 A34 1.90377 -0.00159 -0.00135 -0.01798 -0.01930 1.88447 A35 1.95660 -0.00081 0.00098 -0.00647 -0.00555 1.95105 A36 1.98069 -0.00269 -0.00102 0.00075 -0.00021 1.98048 A37 1.84121 0.00163 0.00220 0.00244 0.00465 1.84586 A38 1.93758 0.00082 0.00098 -0.03073 -0.03027 1.90731 A39 1.95408 -0.00118 -0.00015 -0.02985 -0.03052 1.92356 A40 1.86008 0.00468 -0.00134 0.04525 0.04419 1.90427 A41 1.91157 -0.00054 0.00037 -0.00462 -0.00555 1.90602 A42 1.90116 -0.00225 -0.00011 0.00986 0.01004 1.91121 A43 1.89771 -0.00152 0.00020 0.01323 0.01370 1.91141 D1 0.00503 -0.00056 -0.00187 0.08333 0.08211 0.08714 D2 -3.08800 -0.00207 -0.00467 0.02997 0.02574 -3.06226 D3 0.99550 0.00545 0.01960 -0.05360 -0.03394 0.96156 D4 -2.09753 0.00394 0.01680 -0.10696 -0.09031 -2.18784 D5 -3.12332 0.00094 -0.00025 0.05595 0.05578 -3.06754 D6 0.06683 -0.00057 -0.00305 0.00260 -0.00059 0.06624 D7 -0.11212 -0.00057 0.00876 -0.12064 -0.11210 -0.22422 D8 -3.04887 0.00356 -0.00474 0.09300 0.08753 -2.96135 D9 -1.66501 -0.00268 0.01214 -0.15395 -0.14158 -1.80658 D10 1.68143 0.00145 -0.00135 0.05969 0.05805 1.73948 D11 3.01651 -0.00205 0.00716 -0.09416 -0.08598 2.93053 D12 0.07975 0.00208 -0.00634 0.11948 0.11366 0.19341 D13 0.08387 -0.00214 -0.03178 0.03021 0.00085 0.08472 D14 2.80337 -0.00231 -0.01002 0.00928 0.00184 2.80521 D15 2.08298 -0.00038 -0.02327 -0.01791 -0.04302 2.03996 D16 -1.48070 -0.00055 -0.00151 -0.03884 -0.04203 -1.52273 D17 -2.21787 0.00164 -0.01867 -0.02337 -0.04286 -2.26074 D18 0.50163 0.00146 0.00309 -0.04430 -0.04187 0.45976 D19 0.08292 0.00096 -0.00567 0.00387 -0.00149 0.08143 D20 -3.05963 -0.00052 -0.00462 -0.03869 -0.04355 -3.10318 D21 -3.10562 0.00240 -0.00299 0.05562 0.05298 -3.05264 D22 0.03501 0.00092 -0.00194 0.01306 0.01092 0.04593 D23 -0.06198 0.00008 0.00613 -0.05289 -0.04694 -0.10892 D24 3.10439 -0.00127 0.00302 -0.04843 -0.04573 3.05866 D25 3.08066 0.00170 0.00499 -0.00658 -0.00173 3.07893 D26 -0.03616 0.00035 0.00187 -0.00212 -0.00052 -0.03668 D27 -3.10823 0.00045 -0.00185 0.08567 0.08384 -3.02440 D28 0.03236 -0.00111 -0.00075 0.04123 0.04047 0.07283 D29 -0.04655 -0.00126 0.00089 0.01274 0.01312 -0.03343 D30 -3.12919 -0.00136 -0.00226 0.00205 -0.00058 -3.12976 D31 3.07064 0.00005 0.00396 0.00842 0.01200 3.08264 D32 -0.01200 -0.00004 0.00080 -0.00227 -0.00169 -0.01369 D33 0.13424 0.00144 -0.00840 0.07282 0.06331 0.19756 D34 3.07275 -0.00291 0.00482 -0.13711 -0.13135 2.94140 D35 -3.06696 0.00165 -0.00522 0.08386 0.07734 -2.98962 D36 -0.12846 -0.00271 0.00801 -0.12606 -0.11732 -0.24578 D37 -3.12385 0.00003 -0.00172 -0.01018 -0.01191 -3.13576 D38 -1.05523 0.00011 -0.00177 -0.00028 -0.00205 -1.05728 D39 1.09271 -0.00030 -0.00205 -0.00717 -0.00921 1.08350 D40 -2.72727 -0.00013 -0.01524 0.07173 0.05650 -2.67077 D41 -0.60671 0.00054 -0.01447 0.07554 0.06117 -0.54554 D42 1.36324 0.00051 -0.01267 0.07257 0.06000 1.42325 D43 -0.24470 0.00013 -0.00244 0.05663 0.05406 -0.19064 D44 1.87586 0.00080 -0.00167 0.06044 0.05873 1.93458 D45 -2.43738 0.00077 0.00013 0.05748 0.05756 -2.37982 D46 -1.16572 0.00060 0.00481 0.02224 0.02661 -1.13910 D47 0.97664 -0.00035 0.00589 -0.02744 -0.02113 0.95551 D48 3.04954 0.00005 0.00522 0.00011 0.00532 3.05486 D49 3.06700 0.00046 0.00480 0.01029 0.01466 3.08166 D50 -1.07383 -0.00048 0.00588 -0.03939 -0.03308 -1.10691 D51 0.99907 -0.00008 0.00520 -0.01185 -0.00663 0.99244 D52 0.98315 0.00084 0.00194 0.01128 0.01280 0.99595 D53 3.12550 -0.00011 0.00303 -0.03840 -0.03494 3.09056 D54 -1.08478 0.00030 0.00235 -0.01085 -0.00849 -1.09328 Item Value Threshold Converged? Maximum Force 0.029926 0.000450 NO RMS Force 0.003504 0.000300 NO Maximum Displacement 0.314238 0.001800 NO RMS Displacement 0.112634 0.001200 NO Predicted change in Energy=-2.375720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059957 1.109709 0.030013 2 6 0 0.250098 1.138247 1.372647 3 6 0 1.271024 0.345162 1.960785 4 6 0 2.154309 -0.398265 1.152795 5 6 0 1.935805 -0.448749 -0.198116 6 6 0 0.816576 0.200473 -0.779825 7 1 0 0.787937 0.293560 -1.856128 8 1 0 2.607089 -1.028762 -0.820313 9 1 0 2.983691 -0.946450 1.581499 10 8 0 1.361120 0.396860 3.291025 11 6 0 2.465469 -0.265242 3.962264 12 1 0 2.305016 -0.080710 5.018595 13 1 0 2.453723 -1.336415 3.759228 14 1 0 3.404819 0.180838 3.643089 15 1 0 -0.353171 1.758870 2.021922 16 6 0 -0.331773 -1.406238 -0.822775 17 8 0 -0.351275 -1.975605 0.177906 18 6 0 -0.978955 -1.453802 -2.147522 19 6 0 -1.774923 -2.738746 -2.339673 20 1 0 -1.091739 -3.587716 -2.345749 21 1 0 -2.493866 -2.862107 -1.527444 22 1 0 -2.305620 -2.691207 -3.292309 23 1 0 -1.623989 -0.562260 -2.195699 24 1 0 -0.208784 -1.303115 -2.903607 25 1 0 -0.671369 1.765374 -0.423181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356331 0.000000 3 C 2.403974 1.420274 0.000000 4 C 2.814416 2.456670 1.409158 0.000000 5 C 2.449416 2.797761 2.394386 1.369400 0.000000 6 C 1.433534 2.415255 2.781798 2.425497 1.418642 7 H 2.180271 3.380497 3.847708 3.376272 2.148866 8 H 3.432782 3.880775 3.377461 2.120305 1.083590 9 H 3.896553 3.444142 2.178383 1.082667 2.124336 10 O 3.582649 2.337562 1.334290 2.415243 3.635853 11 C 4.810362 3.685616 2.409401 2.829776 4.197974 12 H 5.598512 4.359069 3.255873 3.881747 5.242695 13 H 5.061688 4.083587 2.731461 2.786263 4.088614 14 H 5.010511 4.002975 2.722175 2.846173 4.160438 15 H 2.135365 1.081972 2.154139 3.419952 3.878345 16 C 2.685273 3.410698 3.658492 3.331590 2.539467 17 O 3.116111 3.388972 3.346113 3.117108 2.775503 18 C 3.520311 4.541022 5.017655 4.671573 3.647758 19 C 4.877787 5.736995 6.105917 5.754481 4.857968 20 H 5.388549 6.161309 6.292568 5.740143 4.861221 21 H 4.972224 5.651788 6.052166 5.904213 5.216646 22 H 5.575010 6.554253 7.043217 6.701306 5.708969 23 H 3.253452 4.374588 5.145957 5.051222 4.083547 24 H 3.807896 4.945420 5.344994 4.780938 3.556527 25 H 1.081720 2.113620 3.387208 3.892235 3.427878 6 7 8 9 10 6 C 0.000000 7 H 1.080700 0.000000 8 H 2.172232 2.476037 0.000000 9 H 3.404067 4.263360 2.432552 0.000000 10 O 4.111802 5.179999 4.526361 2.712877 0.000000 11 C 5.042137 6.081123 4.845211 2.529949 1.452077 12 H 5.993012 7.050065 5.923082 3.608841 2.025713 13 H 5.064116 6.079793 4.592425 2.274959 2.101723 14 H 5.124603 6.091155 4.692704 2.387107 2.085024 15 H 3.412725 4.299829 4.961082 4.318262 2.530709 16 C 1.975366 2.282736 2.963006 4.121194 4.800041 17 O 2.648856 3.253338 3.262648 3.761813 4.272283 18 C 2.798420 2.502018 3.847317 5.464940 6.203120 19 C 4.217583 3.999619 4.943129 6.421240 7.167395 20 H 4.521523 4.340187 4.749372 6.245695 7.325748 21 H 4.571363 4.564702 5.466345 6.583229 6.978497 22 H 4.941912 4.532278 5.745363 7.401013 8.143797 23 H 2.922810 2.581690 4.473403 5.970389 6.319409 24 H 2.796890 2.154074 3.513477 5.516819 6.612714 25 H 2.188627 2.519751 4.325875 4.973148 4.449625 11 12 13 14 15 11 C 0.000000 12 H 1.084266 0.000000 13 H 1.090309 1.784634 0.000000 14 H 1.087769 1.780447 1.794472 0.000000 15 H 3.975763 4.407955 4.525227 4.386441 0.000000 16 C 5.658889 6.544561 5.362705 6.035302 4.255663 17 O 5.018043 5.837703 4.593740 5.546710 4.164937 18 C 7.113804 8.001442 6.832770 7.444508 5.300673 19 C 7.988338 8.823557 7.552785 8.434877 6.424441 20 H 7.967659 8.835757 7.410088 8.383748 6.943199 21 H 7.840638 8.579980 7.399680 8.413585 6.207576 22 H 9.015399 9.856154 8.614579 9.431729 7.201131 23 H 7.398134 8.228913 7.258664 7.741612 4.979051 24 H 7.441035 8.400878 7.175195 7.623613 5.801503 25 H 5.761535 6.471462 6.072877 5.971651 2.465729 16 17 18 19 20 16 C 0.000000 17 O 1.151486 0.000000 18 C 1.475148 2.464523 0.000000 19 C 2.481782 2.991214 1.523669 0.000000 20 H 2.766920 3.084805 2.146067 1.089737 0.000000 21 H 2.700141 2.878333 2.159346 1.091702 1.778227 22 H 3.412597 4.046472 2.145168 1.091519 1.781351 23 H 2.065682 3.041602 1.101471 2.186459 3.075580 24 H 2.087014 3.157257 1.089741 2.198148 2.512016 25 H 3.214673 3.802458 3.664840 5.017755 5.703381 21 22 23 24 25 21 H 0.000000 22 H 1.783085 0.000000 23 H 2.548048 2.489897 0.000000 24 H 3.089642 2.544526 1.747228 0.000000 25 H 5.094553 5.546511 3.076879 3.972672 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036952 1.728182 0.331277 2 6 0 1.145323 1.290943 0.831959 3 6 0 1.847123 0.242850 0.179153 4 6 0 1.375777 -0.282678 -1.040428 5 6 0 0.165560 0.139777 -1.522260 6 6 0 -0.627853 1.061456 -0.791814 7 1 0 -1.475864 1.507343 -1.291790 8 1 0 -0.204299 -0.271012 -2.454260 9 1 0 1.939048 -1.027802 -1.587863 10 8 0 2.978492 -0.157783 0.762100 11 6 0 3.832281 -1.119508 0.087816 12 1 0 4.666230 -1.278074 0.762366 13 1 0 3.299654 -2.055599 -0.081933 14 1 0 4.185191 -0.697160 -0.850437 15 1 0 1.583920 1.723528 1.721434 16 6 0 -1.767921 -0.307034 0.062323 17 8 0 -1.165883 -1.169348 0.531242 18 6 0 -3.165203 0.155774 -0.035014 19 6 0 -4.144164 -0.899741 0.464077 20 1 0 -4.103986 -1.767520 -0.193853 21 1 0 -3.883471 -1.206121 1.478957 22 1 0 -5.153067 -0.483237 0.456727 23 1 0 -3.215957 1.077276 0.566231 24 1 0 -3.346479 0.463706 -1.064505 25 1 0 -0.535607 2.571596 0.789659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1120036 0.4945765 0.4706991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.6346603358 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.86D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.994739 0.102376 -0.001437 0.003251 Ang= 11.76 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= 10784448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1881 1799. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 895. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1356 736. Error on total polarization charges = 0.01684 SCF Done: E(RB3LYP) = -539.267857936 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000281676 -0.001492477 -0.003742495 2 6 0.000205701 -0.001280758 0.008915349 3 6 0.002188394 0.001688558 0.011568560 4 6 0.002070661 -0.004964271 -0.004038252 5 6 0.010891796 0.004624057 0.002971290 6 6 -0.005113382 -0.006556259 -0.008858935 7 1 0.004804119 0.008714012 -0.000036207 8 1 -0.001431691 -0.000179962 -0.000725263 9 1 -0.001753736 0.001663434 -0.000251531 10 8 0.000401486 -0.000508767 -0.009999208 11 6 -0.003313325 0.001135486 -0.001655514 12 1 -0.000591582 0.000064067 0.000420398 13 1 -0.000775206 0.000715869 0.000299188 14 1 0.001264944 -0.000050774 0.000006405 15 1 0.000863929 0.000851373 -0.000026354 16 6 0.005049798 0.019984159 0.003587947 17 8 -0.008812194 -0.015116134 0.008057740 18 6 -0.004879644 0.001626997 -0.003091911 19 6 0.000668228 -0.001255447 0.000897597 20 1 -0.002859651 -0.002150819 -0.000947401 21 1 -0.000206609 -0.001449020 -0.002630656 22 1 0.000581215 -0.000945911 0.001386835 23 1 0.002727477 -0.001519481 0.001045370 24 1 0.000370342 -0.001479980 -0.001823707 25 1 -0.002069392 -0.002117949 -0.001329244 ------------------------------------------------------------------- Cartesian Forces: Max 0.019984159 RMS 0.004773550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016314182 RMS 0.003931785 Search for a local minimum. Step number 64 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 63 64 DE= -3.58D-04 DEPred=-2.38D-03 R= 1.51D-01 Trust test= 1.51D-01 RLast= 4.80D-01 DXMaxT set to 4.00D-01 ITU= 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 ITU= 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00261 0.00365 0.00394 0.00549 Eigenvalues --- 0.00966 0.01071 0.01390 0.01488 0.01625 Eigenvalues --- 0.01849 0.01986 0.02212 0.02378 0.02776 Eigenvalues --- 0.03012 0.03519 0.04672 0.05129 0.05651 Eigenvalues --- 0.05885 0.06183 0.07793 0.09793 0.09879 Eigenvalues --- 0.10405 0.10726 0.13344 0.14657 0.15453 Eigenvalues --- 0.15555 0.15952 0.16024 0.16084 0.16530 Eigenvalues --- 0.16806 0.17067 0.17750 0.19598 0.20774 Eigenvalues --- 0.21920 0.23486 0.24222 0.26778 0.29539 Eigenvalues --- 0.31084 0.32950 0.33730 0.34376 0.34473 Eigenvalues --- 0.34720 0.34812 0.34874 0.34984 0.35375 Eigenvalues --- 0.35527 0.35753 0.35823 0.36158 0.36766 Eigenvalues --- 0.37229 0.38765 0.41753 0.44225 0.48092 Eigenvalues --- 0.50363 0.56248 0.79298 1.11954 RFO step: Lambda=-6.38167430D-03 EMin= 1.43586090D-03 Quartic linear search produced a step of -0.43495. Iteration 1 RMS(Cart)= 0.05476246 RMS(Int)= 0.00596248 Iteration 2 RMS(Cart)= 0.01118696 RMS(Int)= 0.00148306 Iteration 3 RMS(Cart)= 0.00004421 RMS(Int)= 0.00148296 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00148296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56309 0.00602 0.01356 -0.03168 -0.01783 2.54526 R2 2.70899 0.00459 -0.00763 0.02555 0.01819 2.72718 R3 5.07443 0.00120 -0.05086 -0.20177 -0.25264 4.82179 R4 2.04415 0.00068 0.00202 -0.00036 0.00165 2.04581 R5 2.68393 -0.00091 -0.00893 0.01823 0.00934 2.69327 R6 2.04463 -0.00000 -0.00071 0.00223 0.00152 2.04616 R7 2.66292 0.00469 -0.00065 0.00583 0.00494 2.66787 R8 2.52144 -0.01106 -0.00337 -0.01834 -0.02171 2.49973 R9 2.58779 -0.00087 0.00371 -0.00315 0.00027 2.58806 R10 2.04594 -0.00229 -0.00011 -0.00001 -0.00012 2.04582 R11 2.68085 0.00509 -0.00940 0.03142 0.02195 2.70280 R12 2.04769 -0.00038 0.00023 0.00016 0.00039 2.04807 R13 2.04223 0.00066 0.00149 -0.00288 -0.00139 2.04084 R14 2.74403 -0.00387 -0.00756 0.01070 0.00314 2.74717 R15 2.04897 0.00050 0.00032 0.00126 0.00158 2.05054 R16 2.06038 -0.00075 -0.00188 0.00178 -0.00010 2.06028 R17 2.05559 0.00108 0.00081 -0.00082 -0.00001 2.05557 R18 2.17599 0.01463 -0.01308 0.04570 0.03262 2.20861 R19 2.78763 0.00644 0.00001 0.02419 0.02420 2.81183 R20 2.87932 0.00601 -0.00327 0.00102 -0.00225 2.87707 R21 2.08148 -0.00287 -0.00578 0.00765 0.00187 2.08335 R22 2.05931 0.00132 0.00024 -0.00218 -0.00193 2.05738 R23 2.05931 -0.00010 -0.00239 0.00313 0.00074 2.06005 R24 2.06302 -0.00166 0.00044 0.00260 0.00304 2.06606 R25 2.06267 -0.00154 0.00050 0.00396 0.00446 2.06713 A1 2.09275 -0.00152 -0.00679 0.01365 0.00605 2.09880 A2 1.93322 -0.00644 -0.03609 0.01893 -0.01652 1.91669 A3 2.09065 0.00405 0.01300 -0.03107 -0.01837 2.07228 A4 0.80004 0.01631 0.05824 -0.01754 0.03977 0.83981 A5 2.09972 -0.00247 -0.00622 0.01689 0.01138 2.11110 A6 1.91371 -0.00535 -0.01009 -0.01666 -0.02819 1.88551 A7 2.09317 -0.00014 0.00581 -0.00096 0.00566 2.09883 A8 2.12696 0.00025 -0.00409 -0.00030 -0.00469 2.12226 A9 2.06303 -0.00011 -0.00214 0.00090 -0.00157 2.06146 A10 2.10334 0.00130 -0.00273 -0.00148 -0.00396 2.09938 A11 2.02611 -0.00603 -0.00274 -0.00623 -0.00898 2.01713 A12 2.15287 0.00468 0.00585 0.00625 0.01205 2.16492 A13 2.07725 0.00042 0.00144 -0.00517 -0.00388 2.07337 A14 2.11795 -0.00094 -0.00175 0.00112 -0.00059 2.11736 A15 2.08770 0.00057 0.00032 0.00429 0.00466 2.09236 A16 2.11008 -0.00066 -0.00043 0.00954 0.00916 2.11925 A17 2.07983 0.00172 -0.00143 0.00187 0.00042 2.08025 A18 2.09239 -0.00112 0.00159 -0.01136 -0.00978 2.08261 A19 2.06578 0.00057 0.00916 -0.03339 -0.02320 2.04259 A20 2.08749 -0.00355 0.00394 -0.01839 -0.01434 2.07315 A21 2.05862 0.00138 0.01003 -0.02172 -0.01174 2.04688 A22 2.08811 0.00382 0.00370 0.00982 0.01352 2.10163 A23 1.83403 -0.00084 -0.00172 0.00157 -0.00015 1.83388 A24 1.93231 -0.00105 -0.00072 -0.00905 -0.00977 1.92254 A25 1.91149 0.00156 0.00583 -0.00660 -0.00077 1.91072 A26 1.92520 -0.00011 -0.00247 0.00487 0.00240 1.92760 A27 1.92182 0.00019 -0.00066 0.00116 0.00050 1.92232 A28 1.93644 0.00021 -0.00030 0.00757 0.00728 1.94372 A29 1.76172 0.00845 0.01994 0.05647 0.07878 1.84050 A30 1.95996 0.00198 -0.02293 0.09744 0.07514 2.03510 A31 2.42959 -0.01148 0.00172 -0.11128 -0.11457 2.31502 A32 1.94941 0.00319 -0.00669 0.03800 0.03112 1.98053 A33 1.84430 -0.00214 -0.00187 -0.01412 -0.01609 1.82821 A34 1.88447 0.00001 0.00839 -0.02459 -0.01677 1.86770 A35 1.95105 0.00049 0.00242 -0.00444 -0.00182 1.94923 A36 1.98048 -0.00237 0.00009 0.01782 0.01786 1.99834 A37 1.84586 0.00068 -0.00202 -0.01828 -0.02050 1.82536 A38 1.90731 0.00488 0.01317 -0.00538 0.00799 1.91530 A39 1.92356 0.00260 0.01327 -0.01111 0.00237 1.92594 A40 1.90427 -0.00035 -0.01922 0.02886 0.00949 1.91376 A41 1.90602 -0.00283 0.00241 -0.00896 -0.00599 1.90003 A42 1.91121 -0.00250 -0.00437 -0.00483 -0.00937 1.90184 A43 1.91141 -0.00181 -0.00596 0.00141 -0.00469 1.90673 D1 0.08714 -0.00434 -0.03571 0.06815 0.03240 0.11954 D2 -3.06226 -0.00547 -0.01120 0.01265 0.00143 -3.06083 D3 0.96156 0.01167 0.01476 0.05629 0.07105 1.03261 D4 -2.18784 0.01055 0.03928 0.00079 0.04008 -2.14776 D5 -3.06754 0.00079 -0.02426 0.02152 -0.00231 -3.06985 D6 0.06624 -0.00034 0.00026 -0.03398 -0.03328 0.03296 D7 -0.22422 0.00165 0.04876 -0.09834 -0.04925 -0.27348 D8 -2.96135 0.00564 -0.03807 0.10534 0.06724 -2.89410 D9 -1.80658 0.00067 0.06158 -0.10376 -0.04188 -1.84846 D10 1.73948 0.00467 -0.02525 0.09993 0.07462 1.81410 D11 2.93053 -0.00356 0.03740 -0.05110 -0.01354 2.91700 D12 0.19341 0.00043 -0.04943 0.15258 0.10296 0.29637 D13 0.08472 0.00215 -0.00037 0.01155 0.00532 0.09004 D14 2.80521 -0.00318 -0.00080 0.03205 0.03525 2.84046 D15 2.03996 0.00606 0.01871 0.01337 0.02818 2.06815 D16 -1.52273 0.00073 0.01828 0.03387 0.05811 -1.46462 D17 -2.26074 0.00689 0.01864 0.05257 0.06619 -2.19455 D18 0.45976 0.00155 0.01821 0.07307 0.09612 0.55587 D19 0.08143 0.00306 0.00065 -0.00360 -0.00298 0.07845 D20 -3.10318 0.00185 0.01894 -0.04008 -0.02095 -3.12413 D21 -3.05264 0.00414 -0.02304 0.04988 0.02695 -3.02570 D22 0.04593 0.00293 -0.00475 0.01340 0.00897 0.05491 D23 -0.10892 0.00091 0.02042 -0.02452 -0.00417 -0.11309 D24 3.05866 -0.00156 0.01989 -0.03497 -0.01514 3.04351 D25 3.07893 0.00248 0.00075 0.01504 0.01598 3.09491 D26 -0.03668 0.00001 0.00023 0.00459 0.00500 -0.03168 D27 -3.02440 -0.00087 -0.03647 0.02544 -0.01092 -3.03532 D28 0.07283 -0.00222 -0.01760 -0.01241 -0.03012 0.04271 D29 -0.03343 -0.00373 -0.00571 -0.01203 -0.01776 -0.05119 D30 -3.12976 -0.00205 0.00025 -0.01305 -0.01274 3.14068 D31 3.08264 -0.00132 -0.00522 -0.00182 -0.00702 3.07562 D32 -0.01369 0.00036 0.00074 -0.00284 -0.00201 -0.01570 D33 0.19756 0.00256 -0.02754 0.06935 0.04216 0.23972 D34 2.94140 -0.00251 0.05713 -0.13011 -0.07311 2.86830 D35 -2.98962 0.00094 -0.03364 0.07073 0.03741 -2.95222 D36 -0.24578 -0.00413 0.05103 -0.12873 -0.07786 -0.32364 D37 -3.13576 0.00032 0.00518 -0.00029 0.00489 -3.13087 D38 -1.05728 -0.00084 0.00089 0.00171 0.00261 -1.05467 D39 1.08350 -0.00021 0.00400 0.00077 0.00477 1.08828 D40 -2.67077 -0.00125 -0.02458 0.01780 -0.00320 -2.67396 D41 -0.54554 -0.00019 -0.02661 0.02521 0.00200 -0.54354 D42 1.42325 -0.00042 -0.02610 -0.01310 -0.03536 1.38788 D43 -0.19064 0.00110 -0.02351 0.16231 0.13517 -0.05547 D44 1.93458 0.00217 -0.02554 0.16972 0.14036 2.07495 D45 -2.37982 0.00194 -0.02504 0.13141 0.10300 -2.27681 D46 -1.13910 -0.00071 -0.01157 0.00516 -0.00635 -1.14545 D47 0.95551 0.00047 0.00919 -0.01610 -0.00722 0.94829 D48 3.05486 -0.00037 -0.00231 -0.00307 -0.00552 3.04934 D49 3.08166 -0.00045 -0.00638 0.00067 -0.00557 3.07610 D50 -1.10691 0.00073 0.01439 -0.02059 -0.00644 -1.11335 D51 0.99244 -0.00011 0.00288 -0.00756 -0.00474 0.98770 D52 0.99595 -0.00001 -0.00557 0.01506 0.00987 1.00581 D53 3.09056 0.00117 0.01520 -0.00620 0.00899 3.09955 D54 -1.09328 0.00032 0.00369 0.00683 0.01070 -1.08258 Item Value Threshold Converged? Maximum Force 0.016314 0.000450 NO RMS Force 0.003932 0.000300 NO Maximum Displacement 0.191113 0.001800 NO RMS Displacement 0.056947 0.001200 NO Predicted change in Energy=-4.779782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059035 1.072037 0.022523 2 6 0 0.234301 1.076378 1.357958 3 6 0 1.279286 0.307204 1.947548 4 6 0 2.197326 -0.389704 1.132302 5 6 0 1.985711 -0.422436 -0.220397 6 6 0 0.828762 0.178197 -0.808911 7 1 0 0.846732 0.346291 -1.875564 8 1 0 2.686944 -0.954888 -0.852360 9 1 0 3.049315 -0.904752 1.557587 10 8 0 1.354516 0.362814 3.267037 11 6 0 2.457668 -0.272821 3.968734 12 1 0 2.268234 -0.085712 5.020660 13 1 0 2.463261 -1.344334 3.767523 14 1 0 3.394285 0.191706 3.668420 15 1 0 -0.381975 1.683587 2.009043 16 6 0 -0.382494 -1.308018 -0.784302 17 8 0 -0.450626 -1.957751 0.184809 18 6 0 -0.981803 -1.452065 -2.138588 19 6 0 -1.792028 -2.729528 -2.310529 20 1 0 -1.132836 -3.595267 -2.244616 21 1 0 -2.553496 -2.804763 -1.529611 22 1 0 -2.279023 -2.727215 -3.290020 23 1 0 -1.606969 -0.552971 -2.265930 24 1 0 -0.174678 -1.329033 -2.858809 25 1 0 -0.698276 1.716749 -0.405077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.404102 1.425216 0.000000 4 C 2.817905 2.460445 1.411774 0.000000 5 C 2.450417 2.793759 2.394033 1.369542 0.000000 6 C 1.443160 2.419800 2.796011 2.442087 1.430259 7 H 2.179428 3.371019 3.847703 3.378321 2.151231 8 H 3.432164 3.876468 3.378441 2.120858 1.083794 9 H 3.899473 3.448048 2.180347 1.082602 2.127230 10 O 3.564848 2.325648 1.322801 2.415307 3.630044 11 C 4.809852 3.685086 2.410437 2.850752 4.218287 12 H 5.585904 4.347726 3.252140 3.900868 5.259456 13 H 5.064008 4.078495 2.727945 2.815392 4.120856 14 H 5.019108 4.013276 2.729095 2.864026 4.181404 15 H 2.124793 1.082779 2.158240 3.423450 3.874490 16 C 2.551583 3.264209 3.582382 3.342476 2.590491 17 O 3.076639 3.324356 3.351100 3.219964 2.908114 18 C 3.482074 4.483054 4.990397 4.683396 3.680454 19 C 4.829230 5.661160 6.065141 5.765658 4.895165 20 H 5.323928 6.055731 6.214649 5.724438 4.887705 21 H 4.925851 5.583289 6.038641 5.957231 5.290928 22 H 5.556417 6.510593 7.021494 6.712569 5.737818 23 H 3.263930 4.379226 5.179167 5.103655 4.136255 24 H 3.757902 4.871795 5.281321 4.736845 3.528515 25 H 1.082596 2.094771 3.381185 3.896818 3.437151 6 7 8 9 10 6 C 0.000000 7 H 1.079967 0.000000 8 H 2.176835 2.475155 0.000000 9 H 3.421103 4.266498 2.437554 0.000000 10 O 4.113861 5.167636 4.525608 2.720531 0.000000 11 C 5.067805 6.093787 4.874498 2.561838 1.453739 12 H 6.010459 7.054446 5.951734 3.643321 2.027622 13 H 5.092488 6.108667 4.641661 2.328199 2.096225 14 H 5.160289 6.103252 4.717251 2.403506 2.085915 15 H 3.416569 4.288153 4.956555 4.321697 2.518410 16 C 1.917441 2.332078 3.090434 4.174252 4.714046 17 O 2.680781 3.352146 3.453375 3.904217 4.259541 18 C 2.775598 2.578140 3.919346 5.496469 6.162220 19 C 4.192643 4.075893 5.033567 6.459932 7.111439 20 H 4.488669 4.426146 4.847752 6.259873 7.227147 21 H 4.566960 4.648695 5.598474 6.673254 6.950822 22 H 4.925002 4.606242 5.808972 7.430467 8.108383 23 H 2.930921 2.642292 4.538437 6.035231 6.342143 24 H 2.735089 2.194711 3.514925 5.484404 6.536571 25 H 2.205009 2.535259 4.335599 4.976822 4.419447 11 12 13 14 15 11 C 0.000000 12 H 1.085100 0.000000 13 H 1.090256 1.786762 0.000000 14 H 1.087762 1.781434 1.798902 0.000000 15 H 3.966295 4.384503 4.511754 4.386272 0.000000 16 C 5.632895 6.497536 5.368310 6.028264 4.092979 17 O 5.061151 5.855099 4.658632 5.615964 4.073314 18 C 7.107740 7.980257 6.838291 7.454762 5.234019 19 C 7.970224 8.787595 7.547779 8.436782 6.334236 20 H 7.907977 8.756055 7.358290 8.354639 6.820829 21 H 7.858390 8.576034 7.440452 8.448340 6.114152 22 H 9.008318 9.834759 8.614553 9.440678 7.150807 23 H 7.447872 8.266191 7.320900 7.796383 4.977770 24 H 7.393252 8.342643 7.132126 7.593079 5.728423 25 H 5.748791 6.441092 6.064333 5.972285 2.434979 16 17 18 19 20 16 C 0.000000 17 O 1.168748 0.000000 18 C 1.487956 2.436400 0.000000 19 C 2.517309 2.936275 1.522478 0.000000 20 H 2.815500 3.008152 2.151132 1.090129 0.000000 21 H 2.740251 2.842310 2.161217 1.093310 1.776064 22 H 3.448125 4.001193 2.152808 1.093879 1.777674 23 H 2.065104 3.052320 1.102460 2.184865 3.079094 24 H 2.084996 3.120103 1.088718 2.208578 2.535965 25 H 3.064758 3.729778 3.623097 4.959478 5.638285 21 22 23 24 25 21 H 0.000000 22 H 1.783364 0.000000 23 H 2.551204 2.495547 0.000000 24 H 3.098922 2.563031 1.733562 0.000000 25 H 5.015026 5.529057 3.072479 3.946104 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.063903 1.650919 0.502722 2 6 0 1.095786 1.149208 0.969125 3 6 0 1.831336 0.203771 0.196885 4 6 0 1.400948 -0.143321 -1.102114 5 6 0 0.199947 0.338985 -1.550021 6 6 0 -0.646288 1.129090 -0.710222 7 1 0 -1.437206 1.687073 -1.189212 8 1 0 -0.136261 0.077235 -2.546545 9 1 0 1.993446 -0.789459 -1.737314 10 8 0 2.945665 -0.243423 0.751946 11 6 0 3.844384 -1.108101 0.004958 12 1 0 4.656522 -1.329852 0.689577 13 1 0 3.329575 -2.024462 -0.284717 14 1 0 4.222358 -0.574196 -0.864126 15 1 0 1.514315 1.472100 1.914104 16 6 0 -1.721244 -0.244061 0.086966 17 8 0 -1.193548 -1.210726 0.478203 18 6 0 -3.152786 0.139730 -0.044957 19 6 0 -4.117152 -0.970045 0.350437 20 1 0 -4.025133 -1.803343 -0.346362 21 1 0 -3.893311 -1.326612 1.359437 22 1 0 -5.143673 -0.593304 0.320572 23 1 0 -3.266124 1.026747 0.599848 24 1 0 -3.289403 0.517187 -1.056969 25 1 0 -0.568206 2.417031 1.077843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0966821 0.4957577 0.4756246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.7563493440 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.88D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998639 -0.052047 0.002727 -0.001890 Ang= -5.98 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= 11128428. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1544 638. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-15 for 1326 1294. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -539.271533997 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0043 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 -0.002100475 0.001536948 -0.007790457 2 6 0.003180370 -0.000076856 0.015507093 3 6 -0.001335039 0.005171986 0.007400159 4 6 0.001230515 -0.004910514 -0.007234646 5 6 0.006893780 -0.000344464 0.005039985 6 6 -0.009859717 -0.006709621 0.001798116 7 1 0.001386807 0.004184702 -0.000667151 8 1 -0.001399731 -0.000346098 -0.000506581 9 1 -0.001626872 0.001649317 -0.000380444 10 8 0.000803532 -0.000910859 -0.005431630 11 6 -0.003199762 0.000182428 -0.001877877 12 1 -0.000596613 -0.000085813 -0.000356977 13 1 0.000091199 0.000812246 0.000441657 14 1 0.001207479 -0.000232623 -0.000071762 15 1 0.000925327 -0.000303264 0.000198210 16 6 0.011961528 -0.008179115 0.002585774 17 8 -0.002458406 0.008583500 -0.002790935 18 6 -0.007507472 0.011604067 0.000021410 19 6 0.000776161 -0.001313740 0.001597717 20 1 -0.001954837 -0.001680144 -0.000386503 21 1 0.000779915 -0.001053109 -0.002945911 22 1 0.001277205 0.000239089 0.002598132 23 1 0.001164519 -0.002078885 -0.000583409 24 1 0.001301719 -0.002957940 -0.002786523 25 1 -0.000941131 -0.002781235 -0.003377448 ------------------------------------------------------------------- Cartesian Forces: Max 0.015507093 RMS 0.004233427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012159930 RMS 0.002374899 Search for a local minimum. Step number 65 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 64 65 DE= -3.68D-03 DEPred=-4.78D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 6.7272D-01 1.4101D+00 Trust test= 7.69D-01 RLast= 4.70D-01 DXMaxT set to 6.73D-01 ITU= 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 ITU= 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00276 0.00320 0.00403 0.00549 Eigenvalues --- 0.01034 0.01241 0.01437 0.01516 0.01675 Eigenvalues --- 0.01828 0.02072 0.02230 0.02414 0.02847 Eigenvalues --- 0.02926 0.03470 0.04658 0.04949 0.05519 Eigenvalues --- 0.05806 0.06349 0.08603 0.09886 0.09925 Eigenvalues --- 0.10517 0.10953 0.12816 0.14554 0.15293 Eigenvalues --- 0.15486 0.15962 0.15982 0.16074 0.16459 Eigenvalues --- 0.16749 0.17059 0.17663 0.19644 0.21384 Eigenvalues --- 0.21686 0.23588 0.25895 0.28765 0.29602 Eigenvalues --- 0.31700 0.33092 0.33384 0.34373 0.34600 Eigenvalues --- 0.34720 0.34816 0.34875 0.34960 0.35196 Eigenvalues --- 0.35520 0.35695 0.35899 0.36196 0.36363 Eigenvalues --- 0.37785 0.38635 0.40113 0.42981 0.46487 Eigenvalues --- 0.50027 0.56191 0.77894 1.13754 RFO step: Lambda=-6.68063786D-03 EMin= 1.42336364D-03 Quartic linear search produced a step of -0.11391. Iteration 1 RMS(Cart)= 0.12145238 RMS(Int)= 0.00539854 Iteration 2 RMS(Cart)= 0.00784726 RMS(Int)= 0.00123971 Iteration 3 RMS(Cart)= 0.00003804 RMS(Int)= 0.00123943 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00123943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54526 0.01216 0.00203 0.01798 0.02015 2.56541 R2 2.72718 -0.00224 -0.00207 0.01762 0.01607 2.74325 R3 4.82179 -0.00307 0.02878 -0.19935 -0.17057 4.65122 R4 2.04581 0.00033 -0.00019 0.00044 0.00025 2.04606 R5 2.69327 -0.00309 -0.00106 0.01213 0.01065 2.70392 R6 2.04616 -0.00058 -0.00017 -0.00283 -0.00300 2.04315 R7 2.66787 0.00531 -0.00056 0.01747 0.01632 2.68419 R8 2.49973 -0.00737 0.00247 -0.04370 -0.04122 2.45851 R9 2.58806 -0.00395 -0.00003 -0.02694 -0.02711 2.56094 R10 2.04582 -0.00221 0.00001 -0.00598 -0.00597 2.03986 R11 2.70280 0.00314 -0.00250 0.03412 0.03209 2.73489 R12 2.04807 -0.00043 -0.00004 0.00068 0.00064 2.04871 R13 2.04084 0.00133 0.00016 0.00522 0.00538 2.04622 R14 2.74717 -0.00310 -0.00036 -0.00278 -0.00314 2.74403 R15 2.05054 -0.00025 -0.00018 -0.00255 -0.00273 2.04781 R16 2.06028 -0.00088 0.00001 -0.00948 -0.00947 2.05082 R17 2.05557 0.00095 0.00000 0.00120 0.00120 2.05677 R18 2.20861 -0.00694 -0.00372 0.02294 0.01922 2.22784 R19 2.81183 0.00368 -0.00276 0.05088 0.04812 2.85995 R20 2.87707 0.00262 0.00026 -0.02131 -0.02105 2.85601 R21 2.08335 -0.00229 -0.00021 -0.01872 -0.01894 2.06441 R22 2.05738 0.00248 0.00022 0.01721 0.01743 2.07481 R23 2.06005 0.00012 -0.00008 -0.00367 -0.00375 2.05629 R24 2.06606 -0.00257 -0.00035 -0.00422 -0.00456 2.06149 R25 2.06713 -0.00289 -0.00051 -0.00564 -0.00614 2.06099 A1 2.09880 0.00006 -0.00069 -0.01738 -0.01676 2.08204 A2 1.91669 0.00218 0.00188 0.02712 0.02667 1.94336 A3 2.07228 0.00224 0.00209 0.05386 0.05435 2.12662 A4 0.83981 -0.00520 -0.00453 -0.09933 -0.10391 0.73590 A5 2.11110 -0.00239 -0.00130 -0.03705 -0.03801 2.07309 A6 1.88551 -0.00072 0.00321 0.01352 0.01352 1.89904 A7 2.09883 -0.00329 -0.00064 0.00106 0.00016 2.09899 A8 2.12226 0.00235 0.00053 0.00468 0.00526 2.12752 A9 2.06146 0.00095 0.00018 -0.00513 -0.00491 2.05656 A10 2.09938 0.00120 0.00045 0.00528 0.00474 2.10412 A11 2.01713 -0.00227 0.00102 -0.01125 -0.00994 2.00719 A12 2.16492 0.00115 -0.00137 0.00761 0.00653 2.17145 A13 2.07337 0.00164 0.00044 -0.00027 -0.00057 2.07280 A14 2.11736 -0.00142 0.00007 -0.00016 0.00004 2.11740 A15 2.09236 -0.00021 -0.00053 0.00088 0.00048 2.09284 A16 2.11925 -0.00088 -0.00104 -0.00439 -0.00602 2.11322 A17 2.08025 0.00157 -0.00005 0.00549 0.00392 2.08417 A18 2.08261 -0.00070 0.00111 -0.00511 -0.00553 2.07708 A19 2.04259 0.00115 0.00264 -0.00080 -0.00179 2.04080 A20 2.07315 -0.00246 0.00163 -0.07258 -0.07548 1.99767 A21 2.04688 0.00047 0.00134 -0.02096 -0.02703 2.01985 A22 2.10163 0.00075 -0.00154 0.02507 0.02353 2.12516 A23 1.83388 -0.00111 0.00002 -0.02104 -0.02113 1.81274 A24 1.92254 0.00016 0.00111 -0.02027 -0.01925 1.90329 A25 1.91072 0.00135 0.00009 0.01003 0.01011 1.92083 A26 1.92760 -0.00023 -0.00027 0.00775 0.00724 1.93484 A27 1.92232 0.00026 -0.00006 0.00996 0.00990 1.93222 A28 1.94372 -0.00043 -0.00083 0.01171 0.01088 1.95460 A29 1.84050 -0.00544 -0.00897 -0.01460 -0.02596 1.81454 A30 2.03510 0.00159 -0.00856 0.10866 0.09874 2.13384 A31 2.31502 0.00278 0.01305 -0.13523 -0.12110 2.19392 A32 1.98053 -0.00182 -0.00354 0.02578 0.02198 2.00251 A33 1.82821 0.00143 0.00183 0.00977 0.01125 1.83946 A34 1.86770 0.00204 0.00191 -0.02669 -0.02469 1.84302 A35 1.94923 0.00043 0.00021 0.00778 0.00761 1.95684 A36 1.99834 -0.00214 -0.00203 -0.02814 -0.03011 1.96824 A37 1.82536 0.00059 0.00234 0.01270 0.01525 1.84061 A38 1.91530 0.00370 -0.00091 0.03879 0.03768 1.95298 A39 1.92594 0.00212 -0.00027 0.00942 0.00888 1.93482 A40 1.91376 -0.00156 -0.00108 -0.01155 -0.01255 1.90120 A41 1.90003 -0.00214 0.00068 -0.00709 -0.00690 1.89313 A42 1.90184 -0.00118 0.00107 -0.01695 -0.01576 1.88608 A43 1.90673 -0.00100 0.00053 -0.01312 -0.01257 1.89415 D1 0.11954 0.00105 -0.00369 -0.00707 -0.01084 0.10870 D2 -3.06083 0.00159 -0.00016 0.01140 0.01157 -3.04926 D3 1.03261 -0.00397 -0.00809 -0.10970 -0.11911 0.91350 D4 -2.14776 -0.00342 -0.00457 -0.09123 -0.09669 -2.24446 D5 -3.06985 -0.00113 0.00026 -0.02140 -0.02116 -3.09101 D6 0.03296 -0.00058 0.00379 -0.00293 0.00125 0.03421 D7 -0.27348 -0.00103 0.00561 -0.05638 -0.04971 -0.32319 D8 -2.89410 0.00049 -0.00766 0.13704 0.12759 -2.76651 D9 -1.84846 -0.00116 0.00477 -0.05404 -0.04784 -1.89630 D10 1.81410 0.00036 -0.00850 0.13938 0.12947 1.94357 D11 2.91700 0.00107 0.00154 -0.04425 -0.04227 2.87473 D12 0.29637 0.00258 -0.01173 0.14916 0.13503 0.43140 D13 0.09004 0.00301 -0.00061 0.22665 0.22784 0.31788 D14 2.84046 0.00152 -0.00402 0.10568 0.09956 2.94002 D15 2.06815 0.00126 -0.00321 0.18048 0.17917 2.24732 D16 -1.46462 -0.00022 -0.00662 0.05951 0.05089 -1.41373 D17 -2.19455 -0.00097 -0.00754 0.12640 0.12102 -2.07353 D18 0.55587 -0.00246 -0.01095 0.00543 -0.00726 0.54861 D19 0.07845 -0.00108 0.00034 0.01767 0.01817 0.09662 D20 -3.12413 0.00041 0.00239 0.04660 0.04920 -3.07493 D21 -3.02570 -0.00164 -0.00307 -0.00038 -0.00356 -3.02926 D22 0.05491 -0.00015 -0.00102 0.02856 0.02747 0.08237 D23 -0.11309 0.00074 0.00047 0.03821 0.03927 -0.07381 D24 3.04351 0.00035 0.00173 0.00344 0.00551 3.04902 D25 3.09491 -0.00076 -0.00182 0.00740 0.00579 3.10069 D26 -0.03168 -0.00116 -0.00057 -0.02737 -0.02798 -0.05966 D27 -3.03532 -0.00216 0.00124 -0.06173 -0.06052 -3.09584 D28 0.04271 -0.00061 0.00343 -0.03170 -0.02823 0.01448 D29 -0.05119 -0.00059 0.00202 -0.10587 -0.10381 -0.15500 D30 3.14068 -0.00010 0.00145 -0.01244 -0.01120 3.12948 D31 3.07562 -0.00021 0.00080 -0.07162 -0.07054 3.00508 D32 -0.01570 0.00027 0.00023 0.02181 0.02207 0.00638 D33 0.23972 0.00081 -0.00480 0.11693 0.11186 0.35158 D34 2.86830 -0.00158 0.00833 -0.08931 -0.08219 2.78610 D35 -2.95222 0.00039 -0.00426 0.02367 0.01988 -2.93233 D36 -0.32364 -0.00200 0.00887 -0.18257 -0.17417 -0.49781 D37 -3.13087 0.00031 -0.00056 -0.01944 -0.02021 3.13211 D38 -1.05467 -0.00051 -0.00030 -0.03260 -0.03269 -1.08736 D39 1.08828 -0.00005 -0.00054 -0.02459 -0.02513 1.06314 D40 -2.67396 0.00174 0.00036 0.03420 0.03272 -2.64124 D41 -0.54354 0.00217 -0.00023 0.06545 0.06366 -0.47988 D42 1.38788 0.00425 0.00403 0.07324 0.07548 1.46336 D43 -0.05547 -0.00269 -0.01540 -0.06546 -0.07923 -0.13470 D44 2.07495 -0.00225 -0.01599 -0.03421 -0.04830 2.02665 D45 -2.27681 -0.00018 -0.01173 -0.02642 -0.03648 -2.31329 D46 -1.14545 0.00019 0.00072 0.02241 0.02304 -1.12241 D47 0.94829 0.00123 0.00082 0.04417 0.04519 0.99348 D48 3.04934 0.00032 0.00063 0.02647 0.02720 3.07655 D49 3.07610 -0.00071 0.00063 -0.01325 -0.01286 3.06323 D50 -1.11335 0.00033 0.00073 0.00851 0.00929 -1.10406 D51 0.98770 -0.00057 0.00054 -0.00919 -0.00870 0.97901 D52 1.00581 -0.00028 -0.00112 -0.01580 -0.01707 0.98874 D53 3.09955 0.00075 -0.00102 0.00597 0.00509 3.10464 D54 -1.08258 -0.00015 -0.00122 -0.01173 -0.01291 -1.09548 Item Value Threshold Converged? Maximum Force 0.012160 0.000450 NO RMS Force 0.002375 0.000300 NO Maximum Displacement 0.379918 0.001800 NO RMS Displacement 0.121343 0.001200 NO Predicted change in Energy=-4.666516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006510 1.135476 0.057221 2 6 0 0.256462 1.154572 1.388928 3 6 0 1.297008 0.335120 1.930315 4 6 0 2.143193 -0.417664 1.073079 5 6 0 1.892264 -0.413602 -0.258675 6 6 0 0.683149 0.178849 -0.789282 7 1 0 0.712250 0.447389 -1.837865 8 1 0 2.538202 -0.975362 -0.923905 9 1 0 2.984000 -0.972636 1.460702 10 8 0 1.409980 0.374283 3.225796 11 6 0 2.452289 -0.356315 3.924615 12 1 0 2.284612 -0.114082 4.967454 13 1 0 2.319084 -1.418856 3.748478 14 1 0 3.432029 -0.009338 3.601623 15 1 0 -0.292020 1.789833 2.070529 16 6 0 -0.350697 -1.162265 -0.755198 17 8 0 -0.573651 -1.779840 0.223958 18 6 0 -0.906569 -1.457699 -2.131486 19 6 0 -1.669710 -2.757725 -2.239593 20 1 0 -1.029826 -3.619853 -2.062560 21 1 0 -2.492815 -2.785569 -1.524209 22 1 0 -2.081930 -2.843423 -3.245675 23 1 0 -1.526296 -0.594607 -2.385328 24 1 0 -0.047109 -1.411490 -2.813151 25 1 0 -0.756217 1.778508 -0.386343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357558 0.000000 3 C 2.418307 1.430852 0.000000 4 C 2.839971 2.476175 1.420411 0.000000 5 C 2.470784 2.801716 2.388847 1.355193 0.000000 6 C 1.451665 2.424603 2.792392 2.440480 1.447239 7 H 2.140427 3.334673 3.814934 3.357008 2.151180 8 H 3.448739 3.884862 3.377054 2.110687 1.084132 9 H 3.918806 3.459715 2.185567 1.079445 2.112029 10 O 3.553270 2.305112 1.300987 2.408106 3.604844 11 C 4.819530 3.678878 2.406240 2.868896 4.220998 12 H 5.560668 4.304501 3.225114 3.908750 5.249388 13 H 5.055530 4.055172 2.725213 2.862007 4.153310 14 H 5.069214 4.041650 2.733173 2.867292 4.175668 15 H 2.136144 1.081189 2.158903 3.434853 3.879615 16 C 2.461321 3.214600 3.488420 3.180647 2.416175 17 O 2.974645 3.264509 3.299102 3.155594 2.860118 18 C 3.510711 4.535407 4.956629 4.544442 3.525766 19 C 4.816493 5.672951 5.979569 5.566679 4.701767 20 H 5.306015 6.030127 6.082681 5.491292 4.698154 21 H 4.904816 5.618683 6.002932 5.817684 5.143610 22 H 5.572084 6.552219 6.950627 6.510576 5.533571 23 H 3.356930 4.525799 5.240249 5.045496 4.030132 24 H 3.837671 4.932981 5.230465 4.570328 3.358913 25 H 1.082728 2.136914 3.415553 3.919140 3.440362 6 7 8 9 10 6 C 0.000000 7 H 1.082814 0.000000 8 H 2.188960 2.488703 0.000000 9 H 3.417933 4.249454 2.425921 0.000000 10 O 4.085013 5.112028 4.507155 2.721633 0.000000 11 C 5.063308 6.072878 4.888634 2.594886 1.452078 12 H 5.982517 7.007135 5.959381 3.677440 2.009193 13 H 5.081360 6.105081 4.698496 2.423870 2.077261 14 H 5.183802 6.098674 4.713017 2.390024 2.092150 15 H 3.424142 4.252794 4.962167 4.328445 2.497044 16 C 1.693690 2.212015 2.899850 4.008288 4.616197 17 O 2.538240 3.296241 3.412976 3.852012 4.193575 18 C 2.647074 2.517171 3.682031 5.317483 6.117436 19 C 4.032718 4.013463 4.755458 6.207717 7.011736 20 H 4.357253 4.430324 4.584833 5.960867 7.062045 21 H 4.406205 4.563206 5.380367 6.495531 6.912237 22 H 4.776363 4.540794 5.497807 7.163342 8.026643 23 H 2.833239 2.529142 4.335998 5.939497 6.406651 24 H 2.675537 2.232318 3.231609 5.257950 6.463821 25 H 2.189302 2.456662 4.327351 4.996958 4.439798 11 12 13 14 15 11 C 0.000000 12 H 1.083654 0.000000 13 H 1.085247 1.785924 0.000000 14 H 1.088397 1.786906 1.801930 0.000000 15 H 3.946495 4.319272 4.464198 4.410194 0.000000 16 C 5.514249 6.386884 5.241819 5.883889 4.086938 17 O 4.987745 5.783181 4.573891 5.530712 4.028859 18 C 7.012227 7.898347 6.706737 7.334147 5.346126 19 C 7.794556 8.635221 7.318473 8.228073 6.415253 20 H 7.656505 8.526255 7.058877 8.063928 6.847735 21 H 7.748871 8.491310 7.267978 8.311762 6.220928 22 H 8.840695 9.693888 8.385493 9.236951 7.275497 23 H 7.463330 8.295621 7.286282 7.795582 5.202274 24 H 7.263462 8.225449 6.975235 7.431000 5.844552 25 H 5.782416 6.441404 6.064434 6.053236 2.500365 16 17 18 19 20 16 C 0.000000 17 O 1.178920 0.000000 18 C 1.513421 2.400567 0.000000 19 C 2.547296 2.868220 1.511338 0.000000 20 H 2.865335 2.970169 2.166761 1.088143 0.000000 21 H 2.795562 2.784020 2.155969 1.090895 1.768103 22 H 3.467842 3.929944 2.131460 1.090628 1.763385 23 H 2.088442 3.020046 1.092440 2.172761 3.082657 24 H 2.095101 3.104345 1.097941 2.184983 2.531004 25 H 2.991429 3.614918 3.679832 4.984618 5.659228 21 22 23 24 25 21 H 0.000000 22 H 1.770768 0.000000 23 H 2.544799 2.471052 0.000000 24 H 3.087222 2.525470 1.743079 0.000000 25 H 5.014111 5.594241 3.196972 4.070420 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.052647 1.728120 0.381789 2 6 0 1.156333 1.289806 0.816774 3 6 0 1.831633 0.233957 0.126490 4 6 0 1.306024 -0.288664 -1.085190 5 6 0 0.110577 0.170173 -1.528952 6 6 0 -0.713813 1.026914 -0.703799 7 1 0 -1.456114 1.613719 -1.230234 8 1 0 -0.295137 -0.213161 -2.458356 9 1 0 1.846992 -1.024962 -1.660012 10 8 0 2.944518 -0.157864 0.674697 11 6 0 3.777035 -1.180932 0.067426 12 1 0 4.615872 -1.270572 0.747590 13 1 0 3.217959 -2.109823 0.018878 14 1 0 4.111735 -0.854853 -0.915556 15 1 0 1.647352 1.726660 1.675277 16 6 0 -1.637097 -0.135845 0.111138 17 8 0 -1.161349 -1.008089 0.745731 18 6 0 -3.117082 0.087978 -0.112446 19 6 0 -4.008715 -1.019200 0.400669 20 1 0 -3.837721 -1.955382 -0.126948 21 1 0 -3.844599 -1.187884 1.465875 22 1 0 -5.050352 -0.732392 0.251665 23 1 0 -3.339806 1.047626 0.359673 24 1 0 -3.230110 0.259227 -1.191043 25 1 0 -0.564910 2.555569 0.856358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1114292 0.5124303 0.4884004 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 693.4922068953 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.78D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998402 0.056186 -0.005971 -0.000436 Ang= 6.48 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= 10693632. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1854 1780. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1702 1375. Error on total polarization charges = 0.01609 SCF Done: E(RB3LYP) = -539.274059414 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0040 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 0.004331504 0.003145248 0.012793538 2 6 -0.002630372 0.002929161 -0.004041176 3 6 -0.005254542 0.000742076 -0.002602500 4 6 0.003997374 0.000621729 -0.001626798 5 6 0.007446962 -0.003369270 0.002797627 6 6 -0.003995458 -0.002497910 -0.002673622 7 1 0.002093396 0.001043958 -0.001442185 8 1 -0.001031180 0.000417402 -0.000493973 9 1 0.000719735 0.001094084 0.001219620 10 8 0.000613217 0.002373555 0.001700652 11 6 -0.002520329 0.001796978 -0.000391289 12 1 0.001319160 -0.001005750 0.000987359 13 1 0.001157573 -0.002434715 0.000441535 14 1 -0.000063952 -0.000205401 -0.000044215 15 1 0.000523725 0.000630317 0.000614449 16 6 -0.009785942 -0.010043146 -0.018889867 17 8 0.002913145 0.003512591 0.010294820 18 6 0.010755882 0.005757077 0.002180508 19 6 -0.004540182 -0.001695583 0.000058109 20 1 0.001165945 -0.000794427 0.000936634 21 1 -0.000056493 -0.001002965 -0.000751621 22 1 -0.000597423 -0.000573826 0.000127722 23 1 -0.001770379 0.002281385 -0.001898526 24 1 -0.003091880 -0.001298781 -0.001117708 25 1 -0.001699486 -0.001423783 0.001820907 ------------------------------------------------------------------- Cartesian Forces: Max 0.018889867 RMS 0.004195887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011472441 RMS 0.002516031 Search for a local minimum. Step number 66 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 65 66 DE= -2.53D-03 DEPred=-4.67D-03 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 1.1314D+00 1.8713D+00 Trust test= 5.41D-01 RLast= 6.24D-01 DXMaxT set to 1.13D+00 ITU= 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 ITU= -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00277 0.00373 0.00523 0.00813 Eigenvalues --- 0.01051 0.01296 0.01376 0.01589 0.01636 Eigenvalues --- 0.01850 0.02091 0.02225 0.02385 0.02768 Eigenvalues --- 0.03326 0.03687 0.04487 0.05236 0.05523 Eigenvalues --- 0.05747 0.06411 0.08404 0.09923 0.10101 Eigenvalues --- 0.10629 0.10901 0.12530 0.14479 0.15067 Eigenvalues --- 0.15456 0.15887 0.15999 0.16076 0.16412 Eigenvalues --- 0.16785 0.17100 0.17544 0.19954 0.21221 Eigenvalues --- 0.21555 0.23560 0.25223 0.27999 0.29531 Eigenvalues --- 0.31288 0.32931 0.33299 0.34371 0.34624 Eigenvalues --- 0.34696 0.34813 0.34871 0.34971 0.35019 Eigenvalues --- 0.35528 0.35762 0.35841 0.36361 0.36389 Eigenvalues --- 0.38471 0.39251 0.40626 0.42935 0.45993 Eigenvalues --- 0.50067 0.56193 0.77401 1.14373 RFO step: Lambda=-5.69656867D-03 EMin= 1.59437128D-03 Quartic linear search produced a step of -0.24481. Iteration 1 RMS(Cart)= 0.10390871 RMS(Int)= 0.00798124 Iteration 2 RMS(Cart)= 0.01279947 RMS(Int)= 0.00171240 Iteration 3 RMS(Cart)= 0.00006252 RMS(Int)= 0.00171181 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00171181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56541 -0.00488 -0.00493 0.02383 0.01893 2.58434 R2 2.74325 0.00514 -0.00393 0.01076 0.00682 2.75007 R3 4.65122 0.00717 0.04176 0.21645 0.25820 4.90942 R4 2.04606 -0.00042 -0.00006 0.00249 0.00242 2.04848 R5 2.70392 -0.00186 -0.00261 0.00033 -0.00224 2.70168 R6 2.04315 0.00049 0.00074 -0.00387 -0.00314 2.04001 R7 2.68419 0.00287 -0.00400 0.01383 0.00986 2.69404 R8 2.45851 0.00277 0.01009 -0.02051 -0.01042 2.44809 R9 2.56094 0.00090 0.00664 -0.00658 0.00004 2.56098 R10 2.03986 0.00045 0.00146 0.00089 0.00235 2.04221 R11 2.73489 0.00782 -0.00786 0.03235 0.02444 2.75932 R12 2.04871 -0.00052 -0.00016 0.00061 0.00045 2.04916 R13 2.04622 0.00171 -0.00132 0.01330 0.01199 2.05821 R14 2.74403 0.00136 0.00077 -0.01114 -0.01037 2.73366 R15 2.04781 0.00052 0.00067 -0.00195 -0.00128 2.04653 R16 2.05082 0.00219 0.00232 -0.00339 -0.00108 2.04974 R17 2.05677 -0.00013 -0.00029 0.00176 0.00147 2.05824 R18 2.22784 0.00615 -0.00471 -0.00652 -0.01123 2.21661 R19 2.85995 -0.00075 -0.01178 -0.01674 -0.02852 2.83143 R20 2.85601 0.00545 0.00515 0.00594 0.01110 2.86711 R21 2.06441 0.00326 0.00464 -0.01621 -0.01158 2.05283 R22 2.07481 -0.00178 -0.00427 0.01323 0.00896 2.08377 R23 2.05629 0.00144 0.00092 0.00029 0.00121 2.05750 R24 2.06149 -0.00042 0.00112 -0.00801 -0.00689 2.05460 R25 2.06099 0.00016 0.00150 -0.00894 -0.00744 2.05355 A1 2.08204 0.00248 0.00410 0.00161 0.00503 2.08707 A2 1.94336 0.00399 -0.00653 0.03760 0.03212 1.97548 A3 2.12662 -0.00262 -0.01330 0.01929 0.00634 2.13296 A4 0.73590 0.00333 0.02544 -0.00455 0.02088 0.75678 A5 2.07309 0.00022 0.00930 -0.01973 -0.01038 2.06272 A6 1.89904 -0.00362 -0.00331 -0.03190 -0.03463 1.86441 A7 2.09899 0.00039 -0.00004 -0.00152 -0.00133 2.09766 A8 2.12752 0.00038 -0.00129 0.00900 0.00762 2.13514 A9 2.05656 -0.00079 0.00120 -0.00734 -0.00623 2.05033 A10 2.10412 0.00148 -0.00116 0.00290 0.00195 2.10607 A11 2.00719 0.00004 0.00243 -0.00932 -0.00698 2.00021 A12 2.17145 -0.00156 -0.00160 0.00698 0.00530 2.17675 A13 2.07280 -0.00047 0.00014 0.00157 0.00169 2.07449 A14 2.11740 -0.00109 -0.00001 -0.01127 -0.01148 2.10592 A15 2.09284 0.00156 -0.00012 0.00898 0.00864 2.10148 A16 2.11322 -0.00074 0.00147 -0.00037 0.00141 2.11463 A17 2.08417 0.00158 -0.00096 0.00476 0.00407 2.08823 A18 2.07708 -0.00075 0.00135 -0.00826 -0.00661 2.07047 A19 2.04080 -0.00310 0.00044 -0.00805 -0.00676 2.03403 A20 1.99767 0.00236 0.01848 -0.03644 -0.01738 1.98029 A21 2.01985 -0.00064 0.00662 -0.01934 -0.01151 2.00834 A22 2.12516 -0.00162 -0.00576 0.01411 0.00835 2.13351 A23 1.81274 0.00271 0.00517 -0.01060 -0.00540 1.80734 A24 1.90329 0.00212 0.00471 0.00203 0.00675 1.91004 A25 1.92083 -0.00084 -0.00248 0.00858 0.00609 1.92692 A26 1.93484 -0.00143 -0.00177 -0.00360 -0.00531 1.92953 A27 1.93222 -0.00097 -0.00242 0.00382 0.00140 1.93362 A28 1.95460 -0.00126 -0.00266 -0.00073 -0.00341 1.95119 A29 1.81454 -0.01147 0.00636 -0.14876 -0.13823 1.67631 A30 2.13384 0.00417 -0.02417 -0.03294 -0.05442 2.07943 A31 2.19392 0.00760 0.02965 0.12748 0.14999 2.34390 A32 2.00251 -0.00347 -0.00538 -0.01591 -0.02130 1.98121 A33 1.83946 0.00169 -0.00275 0.00727 0.00468 1.84414 A34 1.84302 0.00331 0.00604 0.01757 0.02317 1.86619 A35 1.95684 0.00013 -0.00186 0.02563 0.02403 1.98087 A36 1.96824 -0.00065 0.00737 -0.03590 -0.02846 1.93978 A37 1.84061 -0.00054 -0.00373 0.00486 0.00114 1.84175 A38 1.95298 -0.00130 -0.00922 0.02092 0.01169 1.96467 A39 1.93482 0.00159 -0.00218 0.01352 0.01135 1.94617 A40 1.90120 0.00106 0.00307 -0.03354 -0.03043 1.87077 A41 1.89313 -0.00043 0.00169 -0.00422 -0.00256 1.89058 A42 1.88608 0.00016 0.00386 0.00261 0.00650 1.89259 A43 1.89415 -0.00113 0.00308 0.00012 0.00323 1.89739 D1 0.10870 -0.00090 0.00265 -0.02839 -0.02581 0.08289 D2 -3.04926 -0.00168 -0.00283 -0.01807 -0.02103 -3.07029 D3 0.91350 0.00453 0.02916 -0.01847 0.01088 0.92438 D4 -2.24446 0.00375 0.02367 -0.00816 0.01566 -2.22879 D5 -3.09101 0.00068 0.00518 -0.00521 0.00003 -3.09098 D6 0.03421 -0.00009 -0.00031 0.00511 0.00481 0.03902 D7 -0.32319 0.00077 0.01217 0.00949 0.02141 -0.30178 D8 -2.76651 0.00281 -0.03123 0.10198 0.07104 -2.69547 D9 -1.89630 -0.00471 0.01171 -0.04603 -0.03464 -1.93093 D10 1.94357 -0.00267 -0.03169 0.04647 0.01500 1.95857 D11 2.87473 -0.00067 0.01035 -0.01427 -0.00394 2.87079 D12 0.43140 0.00137 -0.03306 0.07822 0.04570 0.47711 D13 0.31788 -0.00301 -0.05578 0.13977 0.07807 0.39594 D14 2.94002 -0.00074 -0.02437 0.08719 0.06810 3.00811 D15 2.24732 -0.00344 -0.04386 0.10331 0.05424 2.30156 D16 -1.41373 -0.00117 -0.01246 0.05073 0.04427 -1.36946 D17 -2.07353 0.00042 -0.02963 0.10790 0.07259 -2.00094 D18 0.54861 0.00269 0.00178 0.05531 0.06262 0.61123 D19 0.09662 0.00161 -0.00445 0.01690 0.01242 0.10903 D20 -3.07493 0.00032 -0.01204 0.03665 0.02456 -3.05038 D21 -3.02926 0.00234 0.00087 0.00685 0.00774 -3.02152 D22 0.08237 0.00105 -0.00672 0.02659 0.01988 0.10225 D23 -0.07381 -0.00100 -0.00961 0.01894 0.00917 -0.06464 D24 3.04902 -0.00138 -0.00135 -0.02526 -0.02646 3.02256 D25 3.10069 0.00038 -0.00142 -0.00245 -0.00403 3.09666 D26 -0.05966 -0.00000 0.00685 -0.04665 -0.03967 -0.09932 D27 -3.09584 -0.00017 0.01482 -0.03923 -0.02442 -3.12026 D28 0.01448 -0.00145 0.00691 -0.01871 -0.01179 0.00269 D29 -0.15500 0.00025 0.02541 -0.04091 -0.01551 -0.17051 D30 3.12948 -0.00046 0.00274 -0.00878 -0.00600 3.12348 D31 3.00508 0.00066 0.01727 0.00287 0.02025 3.02533 D32 0.00638 -0.00005 -0.00540 0.03500 0.02976 0.03614 D33 0.35158 -0.00086 -0.02738 0.02717 -0.00008 0.35150 D34 2.78610 -0.00176 0.02012 -0.07318 -0.05279 2.73331 D35 -2.93233 0.00003 -0.00487 -0.00379 -0.00865 -2.94098 D36 -0.49781 -0.00087 0.04264 -0.10415 -0.06136 -0.55916 D37 3.13211 -0.00022 0.00495 0.00636 0.01136 -3.13971 D38 -1.08736 0.00054 0.00800 -0.00241 0.00551 -1.08185 D39 1.06314 -0.00018 0.00615 0.00362 0.00979 1.07293 D40 -2.64124 0.00236 -0.00801 0.10889 0.10458 -2.53666 D41 -0.47988 0.00157 -0.01558 0.13673 0.12483 -0.35505 D42 1.46336 0.00299 -0.01848 0.15221 0.13771 1.60108 D43 -0.13470 -0.00084 0.01940 -0.05364 -0.03812 -0.17283 D44 2.02665 -0.00163 0.01182 -0.02580 -0.01787 2.00879 D45 -2.31329 -0.00021 0.00893 -0.01031 -0.00499 -2.31828 D46 -1.12241 -0.00025 -0.00564 0.03134 0.02550 -1.09692 D47 0.99348 -0.00058 -0.01106 0.04985 0.03861 1.03209 D48 3.07655 -0.00033 -0.00666 0.03708 0.03023 3.10677 D49 3.06323 -0.00004 0.00315 0.01372 0.01686 3.08009 D50 -1.10406 -0.00037 -0.00228 0.03223 0.02997 -1.07408 D51 0.97901 -0.00012 0.00213 0.01946 0.02159 1.00060 D52 0.98874 0.00102 0.00418 0.01440 0.01875 1.00749 D53 3.10464 0.00069 -0.00124 0.03291 0.03186 3.13650 D54 -1.09548 0.00094 0.00316 0.02014 0.02348 -1.07200 Item Value Threshold Converged? Maximum Force 0.011472 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.462118 0.001800 NO RMS Displacement 0.110686 0.001200 NO Predicted change in Energy=-3.788016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044789 1.083318 0.106355 2 6 0 0.251039 1.130554 1.440713 3 6 0 1.332342 0.356169 1.965170 4 6 0 2.197129 -0.368826 1.093999 5 6 0 1.932362 -0.373824 -0.235089 6 6 0 0.679091 0.162981 -0.757823 7 1 0 0.711821 0.480744 -1.799081 8 1 0 2.591327 -0.907098 -0.911288 9 1 0 3.077453 -0.864105 1.478210 10 8 0 1.450575 0.398729 3.254535 11 6 0 2.503288 -0.302423 3.956534 12 1 0 2.317174 -0.064271 4.996476 13 1 0 2.402593 -1.368894 3.786166 14 1 0 3.479247 0.066633 3.644119 15 1 0 -0.300733 1.748412 2.132941 16 6 0 -0.381937 -1.334769 -0.781654 17 8 0 -0.643217 -1.812582 0.257243 18 6 0 -0.879577 -1.535577 -2.180589 19 6 0 -1.784467 -2.743750 -2.333629 20 1 0 -1.274369 -3.679001 -2.108792 21 1 0 -2.660132 -2.669556 -1.693461 22 1 0 -2.111305 -2.770973 -3.369646 23 1 0 -1.355590 -0.599839 -2.459662 24 1 0 0.008812 -1.619471 -2.828385 25 1 0 -0.826965 1.691123 -0.333933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367573 0.000000 3 C 2.424959 1.429666 0.000000 4 C 2.847869 2.481052 1.425627 0.000000 5 C 2.479712 2.810395 2.394589 1.355213 0.000000 6 C 1.455275 2.439875 2.806911 2.452856 1.460171 7 H 2.136876 3.336291 3.817086 3.361223 2.160111 8 H 3.456365 3.893698 3.384509 2.113364 1.084371 9 H 3.927192 3.459580 2.184402 1.080690 2.118254 10 O 3.551874 2.294429 1.295474 2.411306 3.606443 11 C 4.820462 3.668161 2.402164 2.879626 4.230929 12 H 5.550596 4.282519 3.214884 3.916183 5.254824 13 H 5.054110 4.046922 2.727143 2.879256 4.169146 14 H 5.095905 4.050711 2.740785 2.887310 4.199418 15 H 2.148234 1.079527 2.152538 3.435318 3.885636 16 C 2.597956 3.378964 3.652816 3.332072 2.564787 17 O 2.960932 3.295807 3.394602 3.294261 2.990990 18 C 3.575695 4.636850 5.065433 4.642237 3.611322 19 C 4.860704 5.779202 6.148468 5.765588 4.882135 20 H 5.394295 6.169090 6.298785 5.767705 4.971728 21 H 4.915630 5.721783 6.203260 6.054443 5.337437 22 H 5.586469 6.628887 7.077993 6.652597 5.650046 23 H 3.337013 4.559434 5.264794 5.030277 3.976234 24 H 3.990067 5.083946 5.350986 4.662396 3.460760 25 H 1.084011 2.150743 3.424993 3.927788 3.447849 6 7 8 9 10 6 C 0.000000 7 H 1.089156 0.000000 8 H 2.196649 2.499365 0.000000 9 H 3.436115 4.259750 2.438825 0.000000 10 O 4.092649 5.107985 4.512270 2.719708 0.000000 11 C 5.076363 6.078635 4.906025 2.605234 1.446590 12 H 5.987229 7.003841 5.973876 3.687270 1.999931 13 H 5.095580 6.121671 4.723871 2.457013 2.076887 14 H 5.217974 6.120340 4.742182 2.391417 2.092266 15 H 3.439500 4.253591 4.968207 4.320424 2.479253 16 C 1.835649 2.351074 3.006661 4.158833 4.759615 17 O 2.584900 3.365106 3.556352 4.029113 4.272893 18 C 2.709024 2.596853 3.748772 5.431002 6.221875 19 C 4.123272 4.112731 4.954182 6.457666 7.181103 20 H 4.516851 4.619994 4.905208 6.303061 7.267632 21 H 4.477622 4.615800 5.594272 6.799929 7.127057 22 H 4.818301 4.583708 5.624261 7.352623 8.161726 23 H 2.760086 2.424502 4.250885 5.935363 6.443891 24 H 2.813118 2.442251 3.294255 5.341713 6.569149 25 H 2.187031 2.445309 4.332298 5.005750 4.442360 11 12 13 14 15 11 C 0.000000 12 H 1.082975 0.000000 13 H 1.084678 1.781625 0.000000 14 H 1.089174 1.787853 1.800027 0.000000 15 H 3.923512 4.282416 4.445078 4.404576 0.000000 16 C 5.642756 6.502781 5.349744 6.038224 4.243520 17 O 5.085846 5.854984 4.682639 5.656596 4.039333 18 C 7.115387 7.993387 6.811945 7.449407 5.452173 19 C 7.994441 8.816661 7.541458 8.446207 6.506246 20 H 7.903174 8.743586 7.321692 8.350007 6.956801 21 H 8.011658 8.735922 7.572926 8.583033 6.302900 22 H 9.003396 9.845287 8.575941 9.407401 7.347209 23 H 7.493128 8.328866 7.329785 7.815112 5.264884 24 H 7.347935 8.305157 7.038839 7.535262 6.004432 25 H 5.785578 6.432750 6.063741 6.083365 2.523027 16 17 18 19 20 16 C 0.000000 17 O 1.172979 0.000000 18 C 1.498329 2.464879 0.000000 19 C 2.522091 2.980293 1.517210 0.000000 20 H 2.837807 3.078960 2.180660 1.088782 0.000000 21 H 2.793424 2.933871 2.166467 1.087249 1.764035 22 H 3.427987 4.028415 2.111211 1.086690 1.764860 23 H 2.074568 3.059378 1.086313 2.190017 3.100152 24 H 2.103056 3.159673 1.102684 2.173622 2.531013 25 H 3.091040 3.557977 3.718132 4.958194 5.673493 21 22 23 24 25 21 H 0.000000 22 H 1.766662 0.000000 23 H 2.563713 2.472449 0.000000 24 H 3.084476 2.472614 1.742755 0.000000 25 H 4.921823 5.547557 3.169648 4.228574 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.041558 1.665103 0.483841 2 6 0 1.187650 1.224910 0.890700 3 6 0 1.881824 0.230363 0.133769 4 6 0 1.369954 -0.219102 -1.118582 5 6 0 0.174691 0.256194 -1.545244 6 6 0 -0.683988 1.042259 -0.663840 7 1 0 -1.392166 1.695494 -1.171807 8 1 0 -0.218747 -0.064109 -2.503614 9 1 0 1.946695 -0.887661 -1.741712 10 8 0 2.985253 -0.183964 0.671382 11 6 0 3.831882 -1.168841 0.034310 12 1 0 4.651004 -1.289074 0.732462 13 1 0 3.284652 -2.099010 -0.074554 14 1 0 4.192127 -0.797057 -0.923971 15 1 0 1.675794 1.609889 1.773245 16 6 0 -1.737311 -0.262013 0.083818 17 8 0 -1.198767 -1.045132 0.771260 18 6 0 -3.170389 0.073576 -0.196638 19 6 0 -4.151335 -0.928346 0.382865 20 1 0 -4.034857 -1.922676 -0.045139 21 1 0 -4.049787 -1.006923 1.462506 22 1 0 -5.150786 -0.569674 0.151890 23 1 0 -3.313102 1.084224 0.175250 24 1 0 -3.274992 0.144656 -1.292045 25 1 0 -0.576242 2.450063 1.006364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1234847 0.4885252 0.4715824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.7060305707 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.81D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999816 -0.018656 0.003315 0.003032 Ang= -2.20 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= 11013168. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 267 253. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 4.69D-15 for 1616 205. Error on total polarization charges = 0.01697 SCF Done: E(RB3LYP) = -539.272653264 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0043 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 0.008705155 -0.004186441 0.012055367 2 6 -0.003182375 -0.000128821 -0.012876886 3 6 -0.005960106 -0.001981089 -0.013446968 4 6 0.002683220 0.004300769 0.004477261 5 6 -0.009864992 -0.004796403 -0.004259905 6 6 0.006132276 -0.000610384 -0.000447627 7 1 -0.000267236 -0.004237480 0.000919356 8 1 -0.000320518 0.001184622 -0.000314201 9 1 -0.000314614 0.000261362 0.000377991 10 8 0.001330024 0.002995684 0.009226972 11 6 -0.001108114 0.001717590 0.000439835 12 1 0.002125903 -0.000955026 0.001841137 13 1 0.000842385 -0.002868379 -0.000303431 14 1 -0.000390663 -0.000083797 0.000116056 15 1 -0.000847138 0.001362931 0.000662502 16 6 -0.001242564 0.024621784 0.002801633 17 8 0.002329625 -0.006633615 -0.007111271 18 6 0.014217804 -0.012552084 0.003818356 19 6 -0.003670538 0.000448657 -0.001979092 20 1 0.001825424 0.000521574 0.000387850 21 1 -0.001741338 0.000077717 0.000672877 22 1 -0.002667677 -0.002637746 -0.002131911 23 1 -0.003917475 0.003992468 -0.001025772 24 1 -0.003449630 0.001449299 0.002885876 25 1 -0.001246837 -0.001263188 0.003213996 ------------------------------------------------------------------- Cartesian Forces: Max 0.024621784 RMS 0.005417064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013455686 RMS 0.003278687 Search for a local minimum. Step number 67 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 66 DE= 1.41D-03 DEPred=-3.79D-03 R=-3.71D-01 Trust test=-3.71D-01 RLast= 4.73D-01 DXMaxT set to 5.66D-01 ITU= -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 ITU= -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00262 0.00474 0.00521 0.00878 Eigenvalues --- 0.01279 0.01305 0.01533 0.01605 0.01737 Eigenvalues --- 0.01865 0.02140 0.02327 0.02533 0.02867 Eigenvalues --- 0.03531 0.03764 0.04686 0.05148 0.05613 Eigenvalues --- 0.05952 0.08180 0.09008 0.09795 0.09903 Eigenvalues --- 0.10511 0.10755 0.12198 0.13960 0.15336 Eigenvalues --- 0.15697 0.15970 0.15977 0.16090 0.16564 Eigenvalues --- 0.16748 0.17040 0.17402 0.19651 0.21178 Eigenvalues --- 0.22059 0.23855 0.25082 0.27930 0.29458 Eigenvalues --- 0.31038 0.32969 0.33580 0.34361 0.34566 Eigenvalues --- 0.34715 0.34816 0.34874 0.34904 0.35030 Eigenvalues --- 0.35505 0.35635 0.35821 0.36213 0.36405 Eigenvalues --- 0.37585 0.38789 0.39895 0.43108 0.44950 Eigenvalues --- 0.49770 0.57488 0.77460 1.14426 RFO step: Lambda=-5.55647516D-03 EMin= 1.70478404D-03 Quartic linear search produced a step of -0.61176. Iteration 1 RMS(Cart)= 0.10342745 RMS(Int)= 0.00593483 Iteration 2 RMS(Cart)= 0.01294479 RMS(Int)= 0.00089409 Iteration 3 RMS(Cart)= 0.00005776 RMS(Int)= 0.00089358 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00089358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58434 -0.01346 -0.01158 -0.03410 -0.04615 2.53818 R2 2.75007 0.00305 -0.00417 0.03560 0.03118 2.78125 R3 4.90942 -0.00826 -0.15796 -0.06391 -0.22187 4.68756 R4 2.04848 -0.00111 -0.00148 0.00321 0.00173 2.05021 R5 2.70168 -0.00241 0.00137 0.00042 0.00157 2.70324 R6 2.04001 0.00164 0.00192 0.00234 0.00426 2.04427 R7 2.69404 -0.00192 -0.00603 0.00736 0.00157 2.69561 R8 2.44809 0.01153 0.00637 0.01633 0.02271 2.47080 R9 2.56098 0.00316 -0.00002 0.00565 0.00610 2.56708 R10 2.04221 -0.00025 -0.00144 0.00569 0.00425 2.04646 R11 2.75932 -0.00727 -0.01495 0.02783 0.01311 2.77244 R12 2.04916 -0.00058 -0.00028 -0.00123 -0.00151 2.04765 R13 2.05821 -0.00212 -0.00733 0.00668 -0.00065 2.05756 R14 2.73366 0.00316 0.00634 0.01175 0.01810 2.75176 R15 2.04653 0.00119 0.00079 0.00243 0.00322 2.04974 R16 2.04974 0.00279 0.00066 0.01075 0.01141 2.06115 R17 2.05824 -0.00040 -0.00090 -0.00429 -0.00519 2.05306 R18 2.21661 -0.00411 0.00687 0.01371 0.02058 2.23719 R19 2.83143 -0.00150 0.01745 -0.03371 -0.01627 2.81516 R20 2.86711 0.00531 -0.00679 0.02697 0.02018 2.88729 R21 2.05283 0.00542 0.00708 0.02085 0.02794 2.08077 R22 2.08377 -0.00459 -0.00548 -0.00887 -0.01435 2.06942 R23 2.05750 0.00049 -0.00074 0.00576 0.00502 2.06252 R24 2.05460 0.00180 0.00421 0.00536 0.00958 2.06418 R25 2.05355 0.00290 0.00455 0.00415 0.00871 2.06225 A1 2.08707 0.00410 -0.00308 0.03463 0.03355 2.12062 A2 1.97548 0.00614 -0.01965 0.13143 0.10941 2.08490 A3 2.13296 -0.00489 -0.00388 -0.05855 -0.06154 2.07142 A4 0.75678 -0.00900 -0.01277 -0.04272 -0.05322 0.70355 A5 2.06272 0.00070 0.00635 0.02353 0.02677 2.08949 A6 1.86441 0.00148 0.02119 -0.06746 -0.04236 1.82205 A7 2.09766 -0.00062 0.00081 -0.01179 -0.01281 2.08485 A8 2.13514 -0.00015 -0.00466 0.01613 0.01238 2.14752 A9 2.05033 0.00077 0.00381 -0.00436 0.00035 2.05068 A10 2.10607 0.00015 -0.00120 0.00234 -0.00027 2.10581 A11 2.00021 0.00311 0.00427 0.00310 0.00778 2.00800 A12 2.17675 -0.00326 -0.00324 -0.00593 -0.00875 2.16799 A13 2.07449 -0.00054 -0.00104 -0.00299 -0.00460 2.06989 A14 2.10592 -0.00018 0.00702 -0.01280 -0.00586 2.10006 A15 2.10148 0.00079 -0.00529 0.01710 0.01174 2.11322 A16 2.11463 -0.00054 -0.00086 0.01411 0.01250 2.12714 A17 2.08823 0.00105 -0.00249 0.00677 0.00413 2.09236 A18 2.07047 -0.00025 0.00404 -0.01491 -0.01112 2.05935 A19 2.03403 -0.00214 0.00414 -0.04479 -0.04185 1.99218 A20 1.98029 0.00397 0.01063 0.01628 0.02610 2.00639 A21 2.00834 -0.00078 0.00704 -0.04229 -0.03476 1.97359 A22 2.13351 -0.00352 -0.00511 -0.00537 -0.01047 2.12304 A23 1.80734 0.00433 0.00330 0.02371 0.02692 1.83426 A24 1.91004 0.00102 -0.00413 0.01909 0.01487 1.92491 A25 1.92692 -0.00129 -0.00373 -0.01367 -0.01737 1.90956 A26 1.92953 -0.00109 0.00325 -0.01151 -0.00850 1.92103 A27 1.93362 -0.00151 -0.00086 -0.00870 -0.00951 1.92411 A28 1.95119 -0.00107 0.00209 -0.00655 -0.00443 1.94675 A29 1.67631 0.00291 0.08456 -0.01752 0.06667 1.74297 A30 2.07943 0.00917 0.03329 0.06151 0.09415 2.17358 A31 2.34390 -0.00997 -0.09175 -0.01359 -0.10762 2.23629 A32 1.98121 0.00119 0.01303 -0.01677 -0.00443 1.97678 A33 1.84414 0.00005 -0.00286 0.00111 -0.00218 1.84196 A34 1.86619 -0.00083 -0.01417 0.04885 0.03418 1.90037 A35 1.98087 -0.00199 -0.01470 -0.02067 -0.03548 1.94539 A36 1.93978 0.00116 0.01741 0.01820 0.03506 1.97484 A37 1.84175 0.00035 -0.00069 -0.02857 -0.02888 1.81287 A38 1.96467 -0.00364 -0.00715 -0.02328 -0.03048 1.93419 A39 1.94617 0.00023 -0.00694 0.00248 -0.00474 1.94143 A40 1.87077 0.00511 0.01862 0.01567 0.03432 1.90509 A41 1.89058 0.00110 0.00156 -0.00642 -0.00519 1.88539 A42 1.89259 -0.00081 -0.00398 0.00865 0.00493 1.89752 A43 1.89739 -0.00202 -0.00198 0.00417 0.00200 1.89938 D1 0.08289 0.00245 0.01579 0.00937 0.02565 0.10854 D2 -3.07029 0.00246 0.01287 0.00618 0.01929 -3.05101 D3 0.92438 -0.00531 -0.00666 0.01224 0.00580 0.93018 D4 -2.22879 -0.00530 -0.00958 0.00905 -0.00057 -2.22936 D5 -3.09098 -0.00100 -0.00002 -0.00452 -0.00392 -3.09491 D6 0.03902 -0.00099 -0.00294 -0.00771 -0.01029 0.02873 D7 -0.30178 -0.00084 -0.01310 -0.03164 -0.04495 -0.34673 D8 -2.69547 -0.00183 -0.04346 0.07013 0.02687 -2.66860 D9 -1.93093 -0.00154 0.02119 -0.17710 -0.15654 -2.08748 D10 1.95857 -0.00253 -0.00918 -0.07533 -0.08472 1.87384 D11 2.87079 0.00258 0.00241 -0.01678 -0.01345 2.85734 D12 0.47711 0.00159 -0.02796 0.08499 0.05836 0.53547 D13 0.39594 0.00014 -0.04776 -0.03874 -0.08640 0.30954 D14 3.00811 -0.00173 -0.04166 -0.01191 -0.05091 2.95720 D15 2.30156 -0.00061 -0.03318 -0.11963 -0.15618 2.14538 D16 -1.36946 -0.00248 -0.02708 -0.09280 -0.12069 -1.49015 D17 -2.00094 0.00007 -0.04441 -0.01061 -0.05560 -2.05653 D18 0.61123 -0.00180 -0.03831 0.01621 -0.02011 0.59113 D19 0.10903 -0.00160 -0.00760 0.05792 0.05070 0.15973 D20 -3.05038 -0.00172 -0.01502 0.02931 0.01421 -3.03616 D21 -3.02152 -0.00161 -0.00473 0.06083 0.05663 -2.96489 D22 0.10225 -0.00173 -0.01216 0.03221 0.02014 0.12239 D23 -0.06464 -0.00120 -0.00561 -0.09187 -0.09738 -0.16202 D24 3.02256 0.00027 0.01619 -0.06384 -0.04820 2.97436 D25 3.09666 -0.00114 0.00247 -0.06033 -0.05759 3.03907 D26 -0.09932 0.00033 0.02427 -0.03230 -0.00841 -0.10773 D27 -3.12026 -0.00008 0.01494 0.03897 0.05405 -3.06621 D28 0.00269 -0.00016 0.00721 0.00913 0.01620 0.01889 D29 -0.17051 0.00278 0.00949 0.05827 0.06746 -0.10305 D30 3.12348 0.00072 0.00367 0.01371 0.01701 3.14049 D31 3.02533 0.00135 -0.01239 0.03128 0.01846 3.04379 D32 0.03614 -0.00071 -0.01821 -0.01329 -0.03199 0.00414 D33 0.35150 -0.00286 0.00005 -0.00619 -0.00715 0.34434 D34 2.73331 0.00015 0.03229 -0.08491 -0.05168 2.68163 D35 -2.94098 -0.00071 0.00529 0.03975 0.04364 -2.89734 D36 -0.55916 0.00229 0.03754 -0.03897 -0.00089 -0.56006 D37 -3.13971 -0.00034 -0.00695 0.04316 0.03597 -3.10375 D38 -1.08185 0.00115 -0.00337 0.05112 0.04797 -1.03388 D39 1.07293 -0.00037 -0.00599 0.04669 0.04073 1.11366 D40 -2.53666 -0.00224 -0.06398 0.11363 0.05072 -2.48594 D41 -0.35505 -0.00395 -0.07637 0.07738 0.00190 -0.35315 D42 1.60108 -0.00389 -0.08425 0.06643 -0.01724 1.58383 D43 -0.17283 0.00449 0.02332 0.17001 0.19272 0.01989 D44 2.00879 0.00278 0.01093 0.13376 0.14390 2.15269 D45 -2.31828 0.00285 0.00305 0.12282 0.12475 -2.19352 D46 -1.09692 0.00006 -0.01560 -0.05079 -0.06647 -1.16338 D47 1.03209 -0.00097 -0.02362 -0.07418 -0.09768 0.93441 D48 3.10677 -0.00013 -0.01849 -0.05797 -0.07626 3.03051 D49 3.08009 0.00060 -0.01031 -0.02367 -0.03434 3.04575 D50 -1.07408 -0.00043 -0.01834 -0.04706 -0.06556 -1.13964 D51 1.00060 0.00041 -0.01321 -0.03085 -0.04413 0.95646 D52 1.00749 0.00068 -0.01147 0.01419 0.00267 1.01017 D53 3.13650 -0.00035 -0.01949 -0.00920 -0.02854 3.10796 D54 -1.07200 0.00049 -0.01436 0.00701 -0.00712 -1.07912 Item Value Threshold Converged? Maximum Force 0.013456 0.000450 NO RMS Force 0.003279 0.000300 NO Maximum Displacement 0.328982 0.001800 NO RMS Displacement 0.097054 0.001200 NO Predicted change in Energy=-4.466317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033115 0.987757 0.123903 2 6 0 0.234947 1.087157 1.436272 3 6 0 1.317782 0.335467 1.991921 4 6 0 2.230029 -0.360753 1.144653 5 6 0 1.944015 -0.455698 -0.179936 6 6 0 0.672620 0.022539 -0.734242 7 1 0 0.744186 0.306654 -1.782894 8 1 0 2.622991 -0.979003 -0.842711 9 1 0 3.132141 -0.797764 1.554501 10 8 0 1.425689 0.399431 3.293380 11 6 0 2.529822 -0.234144 4.000411 12 1 0 2.335250 -0.049608 5.051416 13 1 0 2.538633 -1.307026 3.804187 14 1 0 3.464448 0.233384 3.703388 15 1 0 -0.323187 1.728220 2.105431 16 6 0 -0.378032 -1.252212 -0.884410 17 8 0 -0.586594 -1.885170 0.094066 18 6 0 -0.897462 -1.488035 -2.260581 19 6 0 -1.828436 -2.695817 -2.355400 20 1 0 -1.282797 -3.622004 -2.166478 21 1 0 -2.640451 -2.627520 -1.627991 22 1 0 -2.256708 -2.739935 -3.358180 23 1 0 -1.414025 -0.557925 -2.544258 24 1 0 -0.051836 -1.540766 -2.954378 25 1 0 -0.828738 1.596476 -0.292641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343149 0.000000 3 C 2.395808 1.430494 0.000000 4 C 2.825284 2.482305 1.426457 0.000000 5 C 2.466764 2.813084 2.394801 1.358439 0.000000 6 C 1.471775 2.456848 2.818887 2.470361 1.467110 7 H 2.168865 3.351350 3.818256 3.350179 2.142486 8 H 3.443456 3.894296 3.386228 2.118082 1.083572 9 H 3.905578 3.458416 2.183449 1.082941 2.130006 10 O 3.538335 2.310775 1.307490 2.416996 3.614392 11 C 4.805101 3.686067 2.414027 2.874240 4.227003 12 H 5.564680 4.332756 3.247158 3.920546 5.261655 13 H 5.042262 4.079964 2.733600 2.839681 4.117227 14 H 5.061100 4.037130 2.747311 2.902398 4.226909 15 H 2.135153 1.081780 2.155324 3.435958 3.890065 16 C 2.480550 3.351709 3.697268 3.422540 2.553941 17 O 2.925909 3.363209 3.487081 3.370601 2.919323 18 C 3.544349 4.645502 5.129936 4.758949 3.669986 19 C 4.789452 5.739793 6.163325 5.845857 4.897159 20 H 5.296928 6.120420 6.302132 5.825744 4.938031 21 H 4.789318 5.608605 6.127860 6.045442 5.275510 22 H 5.564617 6.621311 7.131526 6.787255 5.741519 23 H 3.378629 4.611944 5.370088 5.189034 4.108151 24 H 3.983666 5.125040 5.464612 4.837499 3.585850 25 H 1.084926 2.092838 3.378892 3.905459 3.451417 6 7 8 9 10 6 C 0.000000 7 H 1.088813 0.000000 8 H 2.195177 2.463082 0.000000 9 H 3.458394 4.249739 2.457378 0.000000 10 O 4.114717 5.122657 4.521157 2.714582 0.000000 11 C 5.092349 6.076807 4.900951 2.581265 1.456167 12 H 6.020248 7.026109 5.973885 3.663767 2.029687 13 H 5.084003 6.086007 4.659224 2.381740 2.100373 14 H 5.247030 6.124091 4.779639 2.406535 2.086197 15 H 3.459006 4.275419 4.969966 4.315485 2.497091 16 C 1.658737 2.120544 3.013722 4.298386 4.840998 17 O 2.431269 3.177742 3.464120 4.140570 4.416367 18 C 2.660208 2.478730 3.829238 5.591872 6.309203 19 C 4.033968 3.995119 5.005086 6.595246 7.216551 20 H 4.376945 4.437358 4.898264 6.427573 7.301909 21 H 4.335671 4.482091 5.571185 6.840986 7.065113 22 H 4.805963 4.557257 5.765408 7.546268 8.225504 23 H 2.822620 2.446435 4.401145 6.125764 6.561899 24 H 2.810296 2.327871 3.453899 5.569538 6.706856 25 H 2.219542 2.521624 4.341671 4.983260 4.401692 11 12 13 14 15 11 C 0.000000 12 H 1.084677 0.000000 13 H 1.090715 1.782708 0.000000 14 H 1.086430 1.781110 1.800043 0.000000 15 H 3.947338 4.348193 4.504276 4.374263 0.000000 16 C 5.775253 6.636429 5.522036 6.165998 4.221982 17 O 5.262839 6.040015 4.885314 5.824639 4.143858 18 C 7.246968 8.123103 6.972871 7.586730 5.453087 19 C 8.090154 8.899418 7.677275 8.561761 6.460410 20 H 8.002760 8.828945 7.457297 8.476772 6.913389 21 H 8.008676 8.718814 7.620707 8.595241 6.187134 22 H 9.129004 9.952148 8.737736 9.562322 7.318057 23 H 7.647971 8.485854 7.515811 7.966100 5.294903 24 H 7.532683 8.486134 7.241779 7.735484 6.030056 25 H 5.749903 6.424901 6.045950 6.021437 2.454320 16 17 18 19 20 16 C 0.000000 17 O 1.183870 0.000000 18 C 1.489721 2.408053 0.000000 19 C 2.520215 2.863425 1.527888 0.000000 20 H 2.842219 2.934509 2.170520 1.091437 0.000000 21 H 2.750078 2.781167 2.176375 1.092317 1.766973 22 H 3.444167 3.929110 2.149308 1.091298 1.773895 23 H 2.076154 3.067079 1.101097 2.185860 3.090067 24 H 2.115286 3.114095 1.095088 2.202096 2.543148 25 H 2.944207 3.511415 3.659471 4.866021 5.563270 21 22 23 24 25 21 H 0.000000 22 H 1.775795 0.000000 23 H 2.574274 2.476641 0.000000 24 H 3.105039 2.542149 1.729085 0.000000 25 H 4.786190 5.499191 3.170771 4.186969 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.055308 1.626999 0.266425 2 6 0 1.163791 1.314805 0.735873 3 6 0 1.898273 0.246778 0.130753 4 6 0 1.440664 -0.357324 -1.077732 5 6 0 0.204322 -0.034165 -1.538581 6 6 0 -0.713234 0.811921 -0.767452 7 1 0 -1.425125 1.349188 -1.392007 8 1 0 -0.163774 -0.479937 -2.455053 9 1 0 2.072640 -1.054272 -1.614044 10 8 0 3.017382 -0.064997 0.730685 11 6 0 3.923027 -1.066571 0.185636 12 1 0 4.730936 -1.138638 0.905784 13 1 0 3.414663 -2.027410 0.096121 14 1 0 4.303441 -0.725694 -0.773227 15 1 0 1.635991 1.846623 1.551009 16 6 0 -1.777400 -0.147356 0.068460 17 8 0 -1.305344 -0.968329 0.778895 18 6 0 -3.217651 0.101868 -0.219343 19 6 0 -4.155818 -0.832266 0.543335 20 1 0 -4.040063 -1.862262 0.201363 21 1 0 -3.952568 -0.807502 1.616290 22 1 0 -5.187707 -0.520573 0.373087 23 1 0 -3.393710 1.155531 0.047512 24 1 0 -3.372090 0.076231 -1.303183 25 1 0 -0.582937 2.467188 0.705463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2577962 0.4760357 0.4646863 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.7016827904 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.73D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998813 0.048381 0.005562 0.000609 Ang= 5.58 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997789 0.066395 0.002135 -0.001906 Ang= 7.62 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= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1020 12. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1310 971. Error on total polarization charges = 0.01607 SCF Done: E(RB3LYP) = -539.274633718 A.U. after 12 cycles NFock= 12 Conv=0.67D-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 -0.004263628 0.004270449 -0.006360032 2 6 0.004288259 -0.002563223 0.006567313 3 6 -0.000260020 0.001299171 0.005201899 4 6 -0.000394634 -0.000710307 -0.003771625 5 6 -0.002149907 -0.006509820 0.002658796 6 6 -0.000195737 0.008158003 -0.005517367 7 1 0.004664562 0.008535555 0.002032511 8 1 -0.000047081 -0.000368845 0.000453405 9 1 -0.001529148 0.001313083 -0.001597350 10 8 0.001587380 -0.000270662 -0.004311934 11 6 -0.001337317 -0.002279527 -0.000441259 12 1 -0.000873076 0.000640940 -0.000441620 13 1 -0.000405092 0.001503393 -0.000552072 14 1 0.001354443 0.000387482 -0.000605831 15 1 -0.000493241 0.000388189 -0.000960502 16 6 0.015178371 -0.004193104 0.008306502 17 8 -0.008647572 -0.008029793 0.004933890 18 6 -0.009104806 0.004830208 -0.002915230 19 6 0.001840761 0.000755025 -0.000821334 20 1 -0.000774598 0.000379546 -0.000388361 21 1 0.001007001 0.000429130 -0.001630619 22 1 -0.000018492 -0.000878772 0.000882239 23 1 -0.000176636 -0.001317029 -0.000136747 24 1 0.001199726 -0.002197897 0.001635720 25 1 -0.000449515 -0.003571194 -0.002220394 ------------------------------------------------------------------- Cartesian Forces: Max 0.015178371 RMS 0.003858208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009896083 RMS 0.002988723 Search for a local minimum. Step number 68 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 66 68 DE= -5.74D-04 DEPred=-4.47D-03 R= 1.29D-01 Trust test= 1.29D-01 RLast= 5.69D-01 DXMaxT set to 5.66D-01 ITU= 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 ITU= 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00280 0.00501 0.00581 0.00983 Eigenvalues --- 0.01249 0.01316 0.01454 0.01629 0.01814 Eigenvalues --- 0.02000 0.02115 0.02385 0.02641 0.02863 Eigenvalues --- 0.03698 0.03926 0.05043 0.05405 0.05728 Eigenvalues --- 0.06771 0.08032 0.08747 0.09850 0.10162 Eigenvalues --- 0.10484 0.10682 0.11868 0.14248 0.15202 Eigenvalues --- 0.15480 0.15880 0.15981 0.16071 0.16322 Eigenvalues --- 0.16572 0.17099 0.17532 0.19603 0.21164 Eigenvalues --- 0.22095 0.23943 0.25871 0.28186 0.29136 Eigenvalues --- 0.31606 0.32983 0.33597 0.34117 0.34378 Eigenvalues --- 0.34718 0.34786 0.34861 0.34898 0.34996 Eigenvalues --- 0.35486 0.35645 0.35818 0.36117 0.36458 Eigenvalues --- 0.37478 0.39391 0.40253 0.44338 0.44889 Eigenvalues --- 0.49752 0.56683 0.77970 1.15737 RFO step: Lambda=-2.38043901D-03 EMin= 1.86862966D-03 Quartic linear search produced a step of -0.46183. Iteration 1 RMS(Cart)= 0.08062503 RMS(Int)= 0.00176796 Iteration 2 RMS(Cart)= 0.00330871 RMS(Int)= 0.00036008 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00036008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53818 0.00510 0.01257 -0.00510 0.00762 2.54580 R2 2.78125 -0.00469 -0.01755 0.01196 -0.00576 2.77549 R3 4.68756 0.00525 -0.01678 0.14613 0.12935 4.81691 R4 2.05021 -0.00082 -0.00192 0.00056 -0.00136 2.04885 R5 2.70324 0.00019 0.00031 -0.00143 -0.00080 2.70244 R6 2.04427 -0.00011 -0.00052 0.00033 -0.00018 2.04408 R7 2.69561 0.00123 -0.00528 0.00201 -0.00310 2.69251 R8 2.47080 -0.00627 -0.00567 0.00247 -0.00321 2.46759 R9 2.56708 -0.00564 -0.00283 -0.00641 -0.00939 2.55769 R10 2.04646 -0.00241 -0.00305 -0.00220 -0.00525 2.04121 R11 2.77244 -0.00354 -0.01734 0.01230 -0.00534 2.76710 R12 2.04765 -0.00013 0.00049 -0.00040 0.00009 2.04774 R13 2.05756 0.00058 -0.00524 0.00510 -0.00014 2.05742 R14 2.75176 -0.00213 -0.00357 0.00080 -0.00276 2.74899 R15 2.04974 -0.00015 -0.00089 0.00060 -0.00029 2.04945 R16 2.06115 -0.00140 -0.00477 0.00274 -0.00203 2.05912 R17 2.05306 0.00149 0.00172 0.00101 0.00272 2.05578 R18 2.23719 0.00990 -0.00432 0.00287 -0.00145 2.23574 R19 2.81516 0.00490 0.02068 -0.00533 0.01536 2.83052 R20 2.88729 -0.00166 -0.01444 0.00543 -0.00901 2.87828 R21 2.08077 -0.00101 -0.00756 0.00454 -0.00301 2.07776 R22 2.06942 0.00001 0.00249 -0.00312 -0.00063 2.06878 R23 2.06252 -0.00075 -0.00287 0.00110 -0.00177 2.06074 R24 2.06418 -0.00182 -0.00124 -0.00135 -0.00259 2.06159 R25 2.06225 -0.00077 -0.00058 0.00052 -0.00007 2.06219 A1 2.12062 -0.00377 -0.01782 0.00390 -0.01502 2.10561 A2 2.08490 -0.00805 -0.06536 0.00593 -0.05890 2.02599 A3 2.07142 0.00550 0.02549 0.00233 0.02753 2.09895 A4 0.70355 0.00812 0.01494 -0.01585 -0.00165 0.70190 A5 2.08949 -0.00162 -0.00757 -0.00698 -0.01324 2.07625 A6 1.82205 -0.00085 0.03556 -0.00485 0.02952 1.85157 A7 2.08485 -0.00169 0.00653 -0.00300 0.00400 2.08886 A8 2.14752 -0.00033 -0.00924 0.00194 -0.00753 2.13999 A9 2.05068 0.00202 0.00272 0.00100 0.00348 2.05416 A10 2.10581 0.00102 -0.00078 0.00586 0.00561 2.11142 A11 2.00800 0.00104 -0.00037 0.00156 0.00098 2.00897 A12 2.16799 -0.00205 0.00160 -0.00757 -0.00620 2.16180 A13 2.06989 0.00111 0.00134 0.00030 0.00170 2.07159 A14 2.10006 0.00008 0.00801 -0.00555 0.00243 2.10249 A15 2.11322 -0.00119 -0.00941 0.00525 -0.00419 2.10903 A16 2.12714 -0.00263 -0.00643 0.00218 -0.00459 2.12255 A17 2.09236 0.00108 -0.00378 0.00559 0.00203 2.09439 A18 2.05935 0.00167 0.00819 -0.00394 0.00446 2.06381 A19 1.99218 0.00691 0.02245 0.00003 0.02307 2.01525 A20 2.00639 -0.00621 -0.00403 -0.01730 -0.01938 1.98701 A21 1.97359 -0.00034 0.02137 -0.02267 -0.00017 1.97342 A22 2.12304 -0.00198 0.00098 -0.00445 -0.00347 2.11957 A23 1.83426 -0.00155 -0.00994 0.00767 -0.00222 1.83204 A24 1.92491 -0.00108 -0.00999 0.00742 -0.00252 1.92239 A25 1.90956 0.00051 0.00521 -0.00301 0.00220 1.91175 A26 1.92103 0.00112 0.00638 -0.00294 0.00354 1.92457 A27 1.92411 0.00071 0.00374 -0.00335 0.00039 1.92450 A28 1.94675 0.00019 0.00362 -0.00504 -0.00142 1.94533 A29 1.74297 0.00908 0.03305 -0.02911 0.00407 1.74704 A30 2.17358 -0.00776 -0.01835 0.01202 -0.00626 2.16732 A31 2.23629 -0.00326 -0.01957 0.02706 0.00735 2.24364 A32 1.97678 0.00284 0.01188 -0.00425 0.00757 1.98434 A33 1.84196 0.00044 -0.00115 0.01326 0.01222 1.85417 A34 1.90037 -0.00235 -0.02649 -0.00134 -0.02787 1.87250 A35 1.94539 -0.00106 0.00529 -0.00055 0.00471 1.95010 A36 1.97484 -0.00128 -0.00305 -0.00429 -0.00744 1.96739 A37 1.81287 0.00135 0.01281 -0.00141 0.01159 1.82446 A38 1.93419 0.00064 0.00868 -0.01058 -0.00190 1.93229 A39 1.94143 -0.00062 -0.00305 0.00665 0.00362 1.94505 A40 1.90509 0.00125 -0.00180 0.00528 0.00349 1.90859 A41 1.88539 0.00011 0.00358 0.00024 0.00384 1.88923 A42 1.89752 -0.00089 -0.00528 0.00170 -0.00359 1.89393 A43 1.89938 -0.00053 -0.00242 -0.00336 -0.00575 1.89363 D1 0.10854 -0.00318 0.00007 -0.00303 -0.00304 0.10550 D2 -3.05101 -0.00298 0.00081 -0.00683 -0.00604 -3.05705 D3 0.93018 0.00321 -0.00770 -0.01927 -0.02677 0.90341 D4 -2.22936 0.00342 -0.00697 -0.02306 -0.02977 -2.25913 D5 -3.09491 -0.00112 0.00180 -0.01753 -0.01596 -3.11087 D6 0.02873 -0.00092 0.00253 -0.02132 -0.01896 0.00978 D7 -0.34673 0.00300 0.01087 0.02364 0.03447 -0.31227 D8 -2.66860 0.00273 -0.04522 0.07623 0.03090 -2.63770 D9 -2.08748 0.00838 0.08829 0.02505 0.11349 -1.97399 D10 1.87384 0.00811 0.03220 0.07764 0.10992 1.98376 D11 2.85734 0.00068 0.00803 0.03795 0.04580 2.90314 D12 0.53547 0.00041 -0.04806 0.09054 0.04223 0.57770 D13 0.30954 0.00189 0.00385 0.04712 0.05064 0.36018 D14 2.95720 -0.00142 -0.00794 0.07055 0.06263 3.01983 D15 2.14538 0.00673 0.04708 0.04270 0.09026 2.23564 D16 -1.49015 0.00342 0.03529 0.06613 0.10226 -1.38789 D17 -2.05653 0.00222 -0.00785 0.04325 0.03473 -2.02180 D18 0.59113 -0.00109 -0.01964 0.06668 0.04672 0.63785 D19 0.15973 -0.00003 -0.02915 0.00105 -0.02804 0.13169 D20 -3.03616 0.00017 -0.01790 -0.00215 -0.01998 -3.05614 D21 -2.96489 -0.00020 -0.02973 0.00462 -0.02508 -2.98997 D22 0.12239 -0.00000 -0.01848 0.00143 -0.01701 0.10538 D23 -0.16202 0.00128 0.04074 -0.02085 0.01988 -0.14214 D24 2.97436 0.00020 0.03448 -0.02138 0.01307 2.98743 D25 3.03907 0.00095 0.02846 -0.01770 0.01081 3.04988 D26 -0.10773 -0.00013 0.02220 -0.01823 0.00400 -0.10373 D27 -3.06621 -0.00110 -0.01369 -0.02993 -0.04358 -3.10979 D28 0.01889 -0.00078 -0.00204 -0.03277 -0.03483 -0.01595 D29 -0.10305 0.00022 -0.02399 0.04238 0.01820 -0.08485 D30 3.14049 -0.00120 -0.00508 -0.00230 -0.00748 3.13301 D31 3.04379 0.00131 -0.01788 0.04294 0.02501 3.06880 D32 0.00414 -0.00011 0.00103 -0.00174 -0.00067 0.00348 D33 0.34434 -0.00118 0.00334 -0.04469 -0.04100 0.30334 D34 2.68163 -0.00377 0.04825 -0.09402 -0.04662 2.63501 D35 -2.89734 0.00018 -0.01616 -0.00029 -0.01589 -2.91323 D36 -0.56006 -0.00241 0.02875 -0.04962 -0.02150 -0.58156 D37 -3.10375 0.00010 -0.02186 0.01559 -0.00618 -3.10992 D38 -1.03388 -0.00000 -0.02470 0.02025 -0.00453 -1.03842 D39 1.11366 -0.00013 -0.02333 0.01682 -0.00651 1.10715 D40 -2.48594 0.00020 -0.07172 0.04659 -0.02500 -2.51094 D41 -0.35315 0.00088 -0.05853 0.05241 -0.00587 -0.35902 D42 1.58383 0.00162 -0.05564 0.05650 0.00089 1.58472 D43 0.01989 -0.00129 -0.07140 0.05928 -0.01225 0.00764 D44 2.15269 -0.00060 -0.05821 0.06511 0.00687 2.15956 D45 -2.19352 0.00014 -0.05531 0.06920 0.01364 -2.17988 D46 -1.16338 0.00138 0.01892 0.01391 0.03280 -1.13059 D47 0.93441 0.00153 0.02728 0.01154 0.03879 0.97320 D48 3.03051 0.00129 0.02126 0.01498 0.03619 3.06670 D49 3.04575 -0.00039 0.00807 0.00015 0.00825 3.05400 D50 -1.13964 -0.00024 0.01643 -0.00221 0.01424 -1.12540 D51 0.95646 -0.00047 0.01041 0.00122 0.01164 0.96811 D52 1.01017 -0.00055 -0.00989 0.00512 -0.00475 1.00542 D53 3.10796 -0.00040 -0.00153 0.00276 0.00125 3.10921 D54 -1.07912 -0.00064 -0.00756 0.00619 -0.00135 -1.08048 Item Value Threshold Converged? Maximum Force 0.009896 0.000450 NO RMS Force 0.002989 0.000300 NO Maximum Displacement 0.272932 0.001800 NO RMS Displacement 0.082080 0.001200 NO Predicted change in Energy=-2.922939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047219 1.088226 0.133679 2 6 0 0.241819 1.151336 1.447973 3 6 0 1.312363 0.363951 1.976233 4 6 0 2.181357 -0.364953 1.113882 5 6 0 1.879372 -0.436645 -0.203520 6 6 0 0.636357 0.123505 -0.737638 7 1 0 0.725918 0.451083 -1.772058 8 1 0 2.529822 -0.978718 -0.879762 9 1 0 3.068882 -0.840281 1.505180 10 8 0 1.450957 0.416531 3.273585 11 6 0 2.519793 -0.299870 3.952204 12 1 0 2.365693 -0.099539 5.006863 13 1 0 2.439298 -1.368534 3.755252 14 1 0 3.482100 0.092687 3.630760 15 1 0 -0.294444 1.794583 2.132584 16 6 0 -0.387579 -1.247744 -0.827986 17 8 0 -0.626695 -1.847413 0.163453 18 6 0 -0.860211 -1.523012 -2.222401 19 6 0 -1.773000 -2.737495 -2.330749 20 1 0 -1.233808 -3.649483 -2.072415 21 1 0 -2.633903 -2.649898 -1.666419 22 1 0 -2.134847 -2.827596 -3.356324 23 1 0 -1.360880 -0.605660 -2.564020 24 1 0 0.028181 -1.603751 -2.857008 25 1 0 -0.838155 1.702394 -0.281917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347180 0.000000 3 C 2.401675 1.430069 0.000000 4 C 2.835327 2.484463 1.424816 0.000000 5 C 2.480058 2.816148 2.390350 1.353471 0.000000 6 C 1.468727 2.447242 2.807115 2.460436 1.464286 7 H 2.153027 3.330661 3.794890 3.333597 2.139819 8 H 3.455497 3.897491 3.382554 2.114888 1.083620 9 H 3.912831 3.458626 2.181152 1.080163 2.120734 10 O 3.543263 2.309721 1.305793 2.410086 3.605788 11 C 4.805985 3.683250 2.408943 2.859168 4.207005 12 H 5.566045 4.329114 3.241766 3.906370 5.243876 13 H 5.033312 4.062289 2.726975 2.837348 4.105340 14 H 5.067225 4.047804 2.742044 2.869850 4.189348 15 H 2.134405 1.081683 2.157078 3.439613 3.893743 16 C 2.549000 3.366261 3.653903 3.339103 2.487349 17 O 2.992433 3.375915 3.454888 3.314539 2.899191 18 C 3.609797 4.673142 5.090111 4.660797 3.572308 19 C 4.867018 5.784569 6.139098 5.755987 4.812363 20 H 5.359172 6.133389 6.243571 5.709990 4.848400 21 H 4.889260 5.693733 6.158346 6.011471 5.235286 22 H 5.645527 6.675456 7.106715 6.684084 5.636557 23 H 3.445654 4.663878 5.357263 5.111980 4.012449 24 H 4.024505 5.115566 5.374123 4.683883 3.439483 25 H 1.084206 2.112470 3.393435 3.916585 3.459275 6 7 8 9 10 6 C 0.000000 7 H 1.088739 0.000000 8 H 2.195519 2.468723 0.000000 9 H 3.446200 4.230531 2.449020 0.000000 10 O 4.103577 5.097586 4.512312 2.706383 0.000000 11 C 5.071606 6.045584 4.879429 2.565437 1.454704 12 H 6.003303 6.996128 5.954179 3.647596 2.026653 13 H 5.065850 6.066122 4.652258 2.395465 2.096492 14 H 5.213646 6.075807 4.732816 2.357810 2.087580 15 H 3.449213 4.253511 4.974124 4.318345 2.499467 16 C 1.713747 2.239902 2.930237 4.190085 4.793006 17 O 2.508343 3.295277 3.436063 4.058552 4.372071 18 C 2.674931 2.572094 3.686633 5.458824 6.269704 19 C 4.065504 4.089469 4.869594 6.462012 7.193771 20 H 4.417531 4.554710 4.766584 6.261306 7.233266 21 H 4.387368 4.573362 5.484135 6.771671 7.105823 22 H 4.821419 4.630725 5.595610 7.393405 8.205976 23 H 2.802910 2.469541 4.255991 6.019653 6.559644 24 H 2.800897 2.426170 3.249366 5.371912 6.609842 25 H 2.207886 2.496522 4.346154 4.992380 4.419850 11 12 13 14 15 11 C 0.000000 12 H 1.084521 0.000000 13 H 1.089638 1.783898 0.000000 14 H 1.087871 1.782407 1.799473 0.000000 15 H 3.951921 4.350346 4.484608 4.404914 0.000000 16 C 5.674635 6.553193 5.386269 6.054055 4.246104 17 O 5.162355 5.955508 4.746648 5.715629 4.153554 18 C 7.144665 8.043320 6.829565 7.464961 5.503856 19 C 7.990343 8.827692 7.527079 8.435971 6.530483 20 H 7.848914 8.699119 7.256455 8.292758 6.942786 21 H 7.978229 8.719690 7.534838 8.543266 6.297532 22 H 9.026054 9.881298 8.580570 9.428547 7.408086 23 H 7.590408 8.453506 7.413267 7.894139 5.381128 24 H 7.367062 8.340689 7.042074 7.543116 6.045560 25 H 5.763042 6.440715 6.039125 6.046884 2.476679 16 17 18 19 20 16 C 0.000000 17 O 1.183102 0.000000 18 C 1.497848 2.419104 0.000000 19 C 2.529239 2.885707 1.523119 0.000000 20 H 2.834265 2.935157 2.164243 1.090498 0.000000 21 H 2.777585 2.832190 2.173700 1.090945 1.767560 22 H 3.455629 3.952734 2.147654 1.091263 1.770816 23 H 2.091267 3.085463 1.099503 2.183799 3.085884 24 H 2.101555 3.100229 1.094753 2.192390 2.528482 25 H 3.033896 3.583881 3.764201 4.978380 5.657297 21 22 23 24 25 21 H 0.000000 22 H 1.770992 0.000000 23 H 2.570055 2.482695 0.000000 24 H 3.098163 2.534916 1.735372 0.000000 25 H 4.907546 5.626207 3.287605 4.279280 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.012973 1.703000 0.309211 2 6 0 1.204101 1.333284 0.752985 3 6 0 1.889105 0.248837 0.120655 4 6 0 1.380199 -0.345253 -1.070215 5 6 0 0.151341 0.019599 -1.504584 6 6 0 -0.700353 0.922814 -0.728083 7 1 0 -1.374158 1.511962 -1.347957 8 1 0 -0.253040 -0.412941 -2.412118 9 1 0 1.970767 -1.063937 -1.619281 10 8 0 3.014813 -0.098958 0.683607 11 6 0 3.843475 -1.159468 0.131519 12 1 0 4.680312 -1.246100 0.815906 13 1 0 3.284288 -2.094106 0.098760 14 1 0 4.193552 -0.870275 -0.857055 15 1 0 1.705767 1.838160 1.567522 16 6 0 -1.742005 -0.158060 0.098720 17 8 0 -1.268510 -0.964099 0.823864 18 6 0 -3.185661 0.067922 -0.230429 19 6 0 -4.133844 -0.880191 0.492013 20 1 0 -3.969455 -1.909165 0.170495 21 1 0 -3.996648 -0.834170 1.573318 22 1 0 -5.164633 -0.605708 0.261820 23 1 0 -3.395961 1.118948 0.014572 24 1 0 -3.283158 0.014894 -1.319542 25 1 0 -0.528368 2.541994 0.763037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1760335 0.4867230 0.4689612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9835348396 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999930 -0.011192 -0.002608 0.002949 Ang= -1.36 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= 10704963. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1573 169. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1851 105. Error on total polarization charges = 0.01641 SCF Done: E(RB3LYP) = -539.277087138 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0043 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 -0.001046194 -0.003096356 -0.002854672 2 6 0.001707113 -0.000348969 0.003335458 3 6 -0.000358181 0.000630475 0.002735438 4 6 0.000009567 -0.000434198 0.000399339 5 6 0.000003794 0.001808747 -0.001096950 6 6 0.000512377 -0.001922825 0.000081378 7 1 -0.000495539 0.000212191 0.000479267 8 1 -0.000578372 -0.000491392 0.000193780 9 1 -0.000411695 -0.000099946 -0.000252578 10 8 0.000552640 -0.000272200 -0.001351908 11 6 -0.000451543 -0.000226858 -0.000427245 12 1 -0.000539723 0.000415459 -0.000223354 13 1 -0.000285257 0.000820454 -0.000464733 14 1 0.000649877 -0.000032475 0.000025454 15 1 -0.000100859 0.000206197 -0.000277255 16 6 0.003664352 0.004788204 0.000415139 17 8 -0.001386606 0.000084097 0.000076949 18 6 -0.003596500 0.003546019 -0.000445568 19 6 0.000949747 -0.001000382 -0.000714798 20 1 -0.000800455 -0.000445604 -0.000106453 21 1 0.000544370 0.000372841 -0.000555965 22 1 0.000204228 -0.000389704 0.000619106 23 1 0.000619449 -0.001271303 0.000765007 24 1 0.000639895 -0.001170524 -0.000011423 25 1 -0.000006483 -0.001681949 -0.000343414 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788204 RMS 0.001326236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004320556 RMS 0.000794785 Search for a local minimum. Step number 69 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 67 66 68 69 DE= -2.45D-03 DEPred=-2.92D-03 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 9.5137D-01 9.6801D-01 Trust test= 8.39D-01 RLast= 3.23D-01 DXMaxT set to 9.51D-01 ITU= 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 ITU= 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 ITU= -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 ITU= 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00274 0.00467 0.00576 0.00947 Eigenvalues --- 0.01154 0.01302 0.01627 0.01677 0.01863 Eigenvalues --- 0.02068 0.02232 0.02360 0.02869 0.03390 Eigenvalues --- 0.03891 0.03956 0.04974 0.05409 0.05729 Eigenvalues --- 0.07075 0.08173 0.09411 0.09934 0.10099 Eigenvalues --- 0.10498 0.10749 0.12244 0.14728 0.15297 Eigenvalues --- 0.15632 0.15986 0.16048 0.16067 0.16573 Eigenvalues --- 0.16879 0.17120 0.17719 0.19735 0.21203 Eigenvalues --- 0.22484 0.24156 0.25973 0.28802 0.29810 Eigenvalues --- 0.31774 0.32978 0.33854 0.34380 0.34586 Eigenvalues --- 0.34719 0.34801 0.34882 0.34994 0.35236 Eigenvalues --- 0.35522 0.35738 0.35819 0.36409 0.36486 Eigenvalues --- 0.38102 0.39681 0.40299 0.44445 0.44949 Eigenvalues --- 0.49857 0.57017 0.77667 1.14804 RFO step: Lambda=-1.14018375D-03 EMin= 1.94633097D-03 Quartic linear search produced a step of -0.10574. Iteration 1 RMS(Cart)= 0.07327446 RMS(Int)= 0.00145066 Iteration 2 RMS(Cart)= 0.00230906 RMS(Int)= 0.00017656 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00017655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54580 0.00271 -0.00081 -0.00898 -0.00978 2.53602 R2 2.77549 -0.00041 0.00061 0.01247 0.01320 2.78869 R3 4.81691 -0.00432 -0.01368 -0.12173 -0.13541 4.68151 R4 2.04885 -0.00082 0.00014 -0.00412 -0.00397 2.04488 R5 2.70244 -0.00111 0.00008 0.00373 0.00369 2.70613 R6 2.04408 -0.00000 0.00002 0.00044 0.00045 2.04454 R7 2.69251 0.00059 0.00033 0.00633 0.00653 2.69904 R8 2.46759 -0.00241 0.00034 -0.00418 -0.00384 2.46375 R9 2.55769 0.00090 0.00099 -0.00437 -0.00338 2.55431 R10 2.04121 -0.00038 0.00056 0.00067 0.00122 2.04244 R11 2.76710 -0.00108 0.00056 0.01391 0.01460 2.78170 R12 2.04774 -0.00022 -0.00001 -0.00075 -0.00076 2.04699 R13 2.05742 -0.00043 0.00001 0.00291 0.00292 2.06034 R14 2.74899 -0.00141 0.00029 0.00421 0.00450 2.75350 R15 2.04945 -0.00007 0.00003 -0.00140 -0.00137 2.04808 R16 2.05912 -0.00069 0.00022 -0.00260 -0.00238 2.05674 R17 2.05578 0.00056 -0.00029 0.00081 0.00052 2.05630 R18 2.23574 0.00030 0.00015 0.01342 0.01357 2.24931 R19 2.83052 0.00095 -0.00162 0.00698 0.00536 2.83588 R20 2.87828 0.00067 0.00095 -0.00349 -0.00254 2.87574 R21 2.07776 -0.00157 0.00032 -0.00501 -0.00469 2.07307 R22 2.06878 0.00061 0.00007 0.00120 0.00126 2.07005 R23 2.06074 -0.00006 0.00019 0.00106 0.00125 2.06199 R24 2.06159 -0.00073 0.00027 -0.00347 -0.00319 2.05839 R25 2.06219 -0.00061 0.00001 -0.00201 -0.00200 2.06019 A1 2.10561 0.00085 0.00159 0.01045 0.01226 2.11787 A2 2.02599 0.00188 0.00623 0.03342 0.03967 2.06566 A3 2.09895 0.00022 -0.00291 0.00145 -0.00138 2.09757 A4 0.70190 -0.00136 0.00017 -0.00567 -0.00549 0.69641 A5 2.07625 -0.00109 0.00140 -0.01264 -0.01156 2.06469 A6 1.85157 -0.00124 -0.00312 -0.03651 -0.03952 1.81205 A7 2.08886 -0.00046 -0.00042 -0.00231 -0.00276 2.08610 A8 2.13999 -0.00011 0.00080 -0.00197 -0.00120 2.13879 A9 2.05416 0.00057 -0.00037 0.00402 0.00362 2.05778 A10 2.11142 -0.00054 -0.00059 0.00011 -0.00060 2.11082 A11 2.00897 0.00010 -0.00010 0.00653 0.00649 2.01546 A12 2.16180 0.00044 0.00066 -0.00667 -0.00596 2.15584 A13 2.07159 0.00057 -0.00018 0.00491 0.00470 2.07630 A14 2.10249 -0.00010 -0.00026 0.00222 0.00193 2.10442 A15 2.10903 -0.00047 0.00044 -0.00730 -0.00689 2.10214 A16 2.12255 0.00039 0.00048 0.00138 0.00211 2.12466 A17 2.09439 -0.00006 -0.00021 -0.00082 -0.00116 2.09323 A18 2.06381 -0.00034 -0.00047 0.00011 -0.00048 2.06333 A19 2.01525 -0.00075 -0.00244 -0.00821 -0.01103 2.00422 A20 1.98701 0.00002 0.00205 -0.02537 -0.02442 1.96259 A21 1.97342 0.00045 0.00002 -0.02202 -0.02322 1.95020 A22 2.11957 -0.00034 0.00037 -0.00235 -0.00198 2.11759 A23 1.83204 -0.00098 0.00023 -0.00715 -0.00693 1.82511 A24 1.92239 -0.00096 0.00027 -0.00428 -0.00403 1.91837 A25 1.91175 0.00087 -0.00023 -0.00482 -0.00507 1.90668 A26 1.92457 0.00068 -0.00037 0.00884 0.00845 1.93302 A27 1.92450 0.00026 -0.00004 0.00520 0.00514 1.92965 A28 1.94533 0.00008 0.00015 0.00162 0.00175 1.94708 A29 1.74704 -0.00013 -0.00043 -0.01367 -0.01429 1.73276 A30 2.16732 0.00061 0.00066 0.01016 0.01067 2.17799 A31 2.24364 -0.00068 -0.00078 -0.01229 -0.01318 2.23046 A32 1.98434 0.00087 -0.00080 0.00305 0.00224 1.98659 A33 1.85417 -0.00019 -0.00129 0.00335 0.00207 1.85624 A34 1.87250 -0.00038 0.00295 -0.00809 -0.00517 1.86733 A35 1.95010 0.00007 -0.00050 0.00056 0.00007 1.95017 A36 1.96739 -0.00093 0.00079 -0.01086 -0.01008 1.95731 A37 1.82446 0.00055 -0.00123 0.01326 0.01204 1.83649 A38 1.93229 0.00141 0.00020 0.00023 0.00036 1.93265 A39 1.94505 -0.00084 -0.00038 -0.01384 -0.01424 1.93082 A40 1.90859 0.00037 -0.00037 0.01403 0.01366 1.92225 A41 1.88923 -0.00024 -0.00041 -0.00541 -0.00589 1.88334 A42 1.89393 -0.00072 0.00038 0.00005 0.00039 1.89431 A43 1.89363 -0.00001 0.00061 0.00516 0.00582 1.89945 D1 0.10550 0.00028 0.00032 0.01285 0.01311 0.11861 D2 -3.05705 0.00015 0.00064 -0.00192 -0.00129 -3.05833 D3 0.90341 -0.00056 0.00283 0.01903 0.02174 0.92515 D4 -2.25913 -0.00069 0.00315 0.00426 0.00733 -2.25180 D5 -3.11087 -0.00012 0.00169 0.00083 0.00252 -3.10835 D6 0.00978 -0.00025 0.00200 -0.01394 -0.01188 -0.00211 D7 -0.31227 -0.00002 -0.00364 0.00957 0.00608 -0.30619 D8 -2.63770 0.00007 -0.00327 0.07904 0.07560 -2.56210 D9 -1.97399 -0.00145 -0.01200 -0.03008 -0.04190 -2.01589 D10 1.98376 -0.00136 -0.01162 0.03940 0.02762 2.01138 D11 2.90314 0.00032 -0.00484 0.02085 0.01607 2.91921 D12 0.57770 0.00041 -0.00447 0.09033 0.08559 0.66329 D13 0.36018 0.00123 -0.00535 0.07444 0.06895 0.42913 D14 3.01983 0.00063 -0.00662 0.04138 0.03457 3.05440 D15 2.23564 0.00032 -0.00954 0.05360 0.04401 2.27965 D16 -1.38789 -0.00029 -0.01081 0.02055 0.00963 -1.37826 D17 -2.02180 0.00042 -0.00367 0.07814 0.07474 -1.94707 D18 0.63785 -0.00019 -0.00494 0.04509 0.04036 0.67821 D19 0.13169 -0.00047 0.00297 -0.02476 -0.02182 0.10987 D20 -3.05614 -0.00037 0.00211 -0.02565 -0.02353 -3.07967 D21 -2.98997 -0.00034 0.00265 -0.01064 -0.00803 -2.99800 D22 0.10538 -0.00024 0.00180 -0.01154 -0.00974 0.09564 D23 -0.14214 0.00037 -0.00210 0.01434 0.01232 -0.12982 D24 2.98743 0.00029 -0.00138 -0.00143 -0.00276 2.98468 D25 3.04988 0.00028 -0.00114 0.01494 0.01382 3.06370 D26 -0.10373 0.00019 -0.00042 -0.00083 -0.00125 -0.10498 D27 -3.10979 -0.00006 0.00461 0.02144 0.02603 -3.08376 D28 -0.01595 0.00001 0.00368 0.02074 0.02444 0.00849 D29 -0.08485 -0.00023 -0.00192 0.00756 0.00574 -0.07912 D30 3.13301 0.00009 0.00079 -0.00289 -0.00203 3.13098 D31 3.06880 -0.00015 -0.00264 0.02332 0.02073 3.08953 D32 0.00348 0.00017 0.00007 0.01288 0.01296 0.01644 D33 0.30334 -0.00008 0.00434 -0.02145 -0.01725 0.28609 D34 2.63501 -0.00036 0.00493 -0.09199 -0.08689 2.54812 D35 -2.91323 -0.00039 0.00168 -0.01122 -0.00965 -2.92288 D36 -0.58156 -0.00067 0.00227 -0.08176 -0.07929 -0.66085 D37 -3.10992 0.00030 0.00065 0.03238 0.03304 -3.07688 D38 -1.03842 0.00006 0.00048 0.03660 0.03708 -1.00134 D39 1.10715 0.00011 0.00069 0.03259 0.03328 1.14043 D40 -2.51094 -0.00022 0.00264 0.01564 0.01824 -2.49270 D41 -0.35902 0.00030 0.00062 0.02068 0.02125 -0.33777 D42 1.58472 0.00068 -0.00009 0.03370 0.03357 1.61830 D43 0.00764 -0.00068 0.00130 -0.02448 -0.02314 -0.01550 D44 2.15956 -0.00017 -0.00073 -0.01943 -0.02012 2.13944 D45 -2.17988 0.00021 -0.00144 -0.00641 -0.00780 -2.18768 D46 -1.13059 0.00050 -0.00347 0.05656 0.05307 -1.07751 D47 0.97320 0.00059 -0.00410 0.04058 0.03651 1.00971 D48 3.06670 0.00029 -0.00383 0.04747 0.04360 3.11031 D49 3.05400 0.00007 -0.00087 0.04958 0.04870 3.10270 D50 -1.12540 0.00015 -0.00151 0.03361 0.03214 -1.09326 D51 0.96811 -0.00014 -0.00123 0.04049 0.03923 1.00734 D52 1.00542 -0.00007 0.00050 0.03957 0.04007 1.04549 D53 3.10921 0.00002 -0.00013 0.02359 0.02350 3.13271 D54 -1.08048 -0.00028 0.00014 0.03047 0.03060 -1.04988 Item Value Threshold Converged? Maximum Force 0.004321 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.244495 0.001800 NO RMS Displacement 0.072913 0.001200 NO Predicted change in Energy=-6.627371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079819 1.006979 0.158033 2 6 0 0.208938 1.093597 1.465736 3 6 0 1.303878 0.339686 1.998105 4 6 0 2.174450 -0.397626 1.138780 5 6 0 1.865692 -0.501174 -0.173088 6 6 0 0.610157 0.040508 -0.718092 7 1 0 0.739836 0.417363 -1.732925 8 1 0 2.520009 -1.048314 -0.840824 9 1 0 3.079314 -0.844751 1.525369 10 8 0 1.469536 0.426156 3.288405 11 6 0 2.586472 -0.230961 3.954555 12 1 0 2.424931 -0.040942 5.009266 13 1 0 2.565120 -1.299238 3.747441 14 1 0 3.518623 0.222069 3.623011 15 1 0 -0.335792 1.740590 2.140442 16 6 0 -0.414734 -1.241539 -0.826468 17 8 0 -0.734406 -1.834941 0.154582 18 6 0 -0.845834 -1.501722 -2.240155 19 6 0 -1.788893 -2.687010 -2.386918 20 1 0 -1.304251 -3.608856 -2.061413 21 1 0 -2.681288 -2.544972 -1.778698 22 1 0 -2.087910 -2.801936 -3.428997 23 1 0 -1.303197 -0.571690 -2.599766 24 1 0 0.065607 -1.623010 -2.835563 25 1 0 -0.885268 1.595441 -0.261388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342003 0.000000 3 C 2.397032 1.432024 0.000000 4 C 2.831344 2.488752 1.428273 0.000000 5 C 2.483783 2.823805 2.395152 1.351684 0.000000 6 C 1.475712 2.457454 2.819305 2.467174 1.472011 7 H 2.143642 3.312187 3.774223 3.311950 2.131749 8 H 3.461365 3.905004 3.386006 2.112259 1.083220 9 H 3.908790 3.464074 2.185988 1.080811 2.115580 10 O 3.540775 2.314456 1.303762 2.407573 3.605386 11 C 4.801581 3.687999 2.407983 2.850636 4.198806 12 H 5.559351 4.330636 3.235542 3.894949 5.232720 13 H 5.019780 4.059980 2.708686 2.787587 4.061607 14 H 5.056772 4.045666 2.749409 2.891752 4.203050 15 H 2.129238 1.081923 2.161322 3.446246 3.901853 16 C 2.477346 3.331071 3.664985 3.358313 2.485033 17 O 2.916334 3.344452 3.504594 3.390570 2.940546 18 C 3.554105 4.645628 5.096557 4.664585 3.553342 19 C 4.800340 5.755629 6.160726 5.777536 4.799470 20 H 5.266033 6.069893 6.234822 5.714420 4.824106 21 H 4.809877 5.667358 6.202180 6.058133 5.237377 22 H 5.604199 6.664016 7.129337 6.694252 5.614750 23 H 3.405040 4.646293 5.363567 5.108919 3.991941 24 H 3.987431 5.089369 5.361887 4.663066 3.404056 25 H 1.082104 2.105253 3.387416 3.910839 3.459967 6 7 8 9 10 6 C 0.000000 7 H 1.090285 0.000000 8 H 2.201847 2.472462 0.000000 9 H 3.451599 4.205065 2.439904 0.000000 10 O 4.115735 5.074080 4.508668 2.704605 0.000000 11 C 5.080663 6.014800 4.864992 2.553542 1.457088 12 H 6.008550 6.964677 5.936952 3.634813 2.022950 13 H 5.055471 6.026010 4.595343 2.325631 2.094757 14 H 5.228510 6.037040 4.747307 2.393992 2.086234 15 H 3.457790 4.232125 4.982122 4.327269 2.510929 16 C 1.644930 2.215097 2.941133 4.230479 4.823263 17 O 2.467128 3.287696 3.492970 4.171810 4.448682 18 C 2.610568 2.540575 3.673229 5.478830 6.296239 19 C 3.997472 4.057007 4.862342 6.511478 7.246962 20 H 4.334436 4.527321 4.761427 6.302454 7.252294 21 H 4.317778 4.525662 5.493004 6.855082 7.192529 22 H 4.765298 4.608329 5.568371 7.421356 8.258298 23 H 2.752527 2.429737 4.235322 6.024757 6.584398 24 H 2.747274 2.415268 3.214553 5.357784 6.608561 25 H 2.205151 2.488825 4.349839 4.986477 4.417392 11 12 13 14 15 11 C 0.000000 12 H 1.083798 0.000000 13 H 1.088379 1.787503 0.000000 14 H 1.088147 1.785228 1.799729 0.000000 15 H 3.964549 4.361835 4.498699 4.400049 0.000000 16 C 5.734691 6.600070 5.459259 6.116479 4.207361 17 O 5.295354 6.063646 4.907392 5.860849 4.109374 18 C 7.195136 8.086154 6.893977 7.509771 5.473789 19 C 8.086425 8.914120 7.649425 8.529462 6.497087 20 H 7.920844 8.753932 7.351813 8.381455 6.870959 21 H 8.122446 8.855512 7.721067 8.676052 6.263151 22 H 9.109149 9.959574 8.683896 9.503086 7.397507 23 H 7.629203 8.489876 7.468617 7.912203 5.362097 24 H 7.375518 8.343303 7.048996 7.552537 6.019598 25 H 5.758723 6.435446 6.029515 6.030668 2.468153 16 17 18 19 20 16 C 0.000000 17 O 1.190283 0.000000 18 C 1.500684 2.420375 0.000000 19 C 2.532331 2.880484 1.521777 0.000000 20 H 2.814342 2.895191 2.163818 1.091161 0.000000 21 H 2.782615 2.834090 2.161065 1.089255 1.762955 22 H 3.465186 3.950834 2.155610 1.090205 1.770742 23 H 2.093477 3.083140 1.097023 2.180775 3.084510 24 H 2.100646 3.102564 1.095421 2.184617 2.533655 25 H 2.930730 3.458802 3.675526 4.865573 5.522712 21 22 23 24 25 21 H 0.000000 22 H 1.772460 0.000000 23 H 2.543055 2.505473 0.000000 24 H 3.084220 2.525800 1.741981 0.000000 25 H 4.761401 5.551308 3.215452 4.229535 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.042549 1.665538 0.083056 2 6 0 1.177022 1.399328 0.575752 3 6 0 1.897713 0.258080 0.097370 4 6 0 1.398052 -0.523761 -0.988459 5 6 0 0.159543 -0.266410 -1.464818 6 6 0 -0.721954 0.728506 -0.832425 7 1 0 -1.344246 1.241123 -1.566387 8 1 0 -0.231171 -0.843165 -2.294312 9 1 0 2.009495 -1.292430 -1.439499 10 8 0 3.041967 0.032660 0.680177 11 6 0 3.912946 -1.051598 0.245568 12 1 0 4.740055 -1.034255 0.945716 13 1 0 3.380768 -1.999392 0.300723 14 1 0 4.262856 -0.847675 -0.764403 15 1 0 1.661171 2.034369 1.305740 16 6 0 -1.746306 -0.132449 0.124264 17 8 0 -1.317838 -0.782282 1.024767 18 6 0 -3.179442 0.036383 -0.287647 19 6 0 -4.161528 -0.751735 0.566861 20 1 0 -3.966450 -1.822652 0.491273 21 1 0 -4.071983 -0.468135 1.614729 22 1 0 -5.182999 -0.561382 0.236845 23 1 0 -3.385504 1.113374 -0.254683 24 1 0 -3.242330 -0.236222 -1.346741 25 1 0 -0.583674 2.542122 0.414316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2788039 0.4785574 0.4669169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.6790696208 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.71D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996891 0.078757 0.001448 -0.001862 Ang= 9.04 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= 10818603. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 874. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1577 436. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 874. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1286 873. Error on total polarization charges = 0.01617 SCF Done: E(RB3LYP) = -539.277144789 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 -0.000493967 -0.001633879 -0.005510332 2 6 0.003455127 0.000053749 0.006536826 3 6 0.000722441 0.000372645 0.002603132 4 6 0.000771426 0.000176097 -0.000404032 5 6 -0.001761554 0.001021003 0.000283411 6 6 0.004662437 0.005443461 0.005818688 7 1 -0.001448210 -0.001462732 -0.000059880 8 1 -0.000381668 -0.000471031 -0.000251453 9 1 -0.000887656 0.000057571 0.000289414 10 8 0.000220402 0.000062282 -0.003288981 11 6 -0.001534611 0.000422288 -0.000976779 12 1 0.000049556 -0.000119533 0.000308618 13 1 -0.000061498 0.000275661 0.000521916 14 1 0.000234778 -0.000319656 0.000343595 15 1 0.000059410 -0.000124432 0.000054758 16 6 -0.000485645 -0.000972911 -0.002976361 17 8 0.000931165 0.000917987 -0.002364395 18 6 -0.002916908 -0.001954158 -0.000034343 19 6 0.001116538 -0.000999413 0.001245655 20 1 -0.000631011 -0.000118828 -0.000599470 21 1 -0.001248744 -0.000456256 -0.000449085 22 1 -0.000027222 0.000190530 0.000093644 23 1 0.000334120 0.000193649 -0.000177834 24 1 0.000407249 0.000004570 -0.000248658 25 1 -0.001085954 -0.000558665 -0.000758054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006536826 RMS 0.001807467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006059278 RMS 0.001373497 Search for a local minimum. Step number 70 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 67 68 69 70 DE= -5.77D-05 DEPred=-6.63D-04 R= 8.70D-02 Trust test= 8.70D-02 RLast= 3.09D-01 DXMaxT set to 4.76D-01 ITU= -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 ITU= 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 ITU= 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 ITU= 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00249 0.00568 0.00618 0.01057 Eigenvalues --- 0.01108 0.01433 0.01668 0.01685 0.01870 Eigenvalues --- 0.02090 0.02254 0.02391 0.02928 0.03551 Eigenvalues --- 0.03858 0.04728 0.04935 0.05472 0.05666 Eigenvalues --- 0.07470 0.07929 0.08214 0.10021 0.10312 Eigenvalues --- 0.10556 0.10755 0.12083 0.14715 0.15441 Eigenvalues --- 0.15815 0.15939 0.16060 0.16128 0.16548 Eigenvalues --- 0.16965 0.17131 0.17786 0.20285 0.21247 Eigenvalues --- 0.23940 0.25254 0.25932 0.28711 0.30266 Eigenvalues --- 0.31930 0.33278 0.33829 0.34373 0.34604 Eigenvalues --- 0.34722 0.34828 0.34885 0.35045 0.35403 Eigenvalues --- 0.35532 0.35737 0.35820 0.36479 0.36645 Eigenvalues --- 0.38823 0.39775 0.41597 0.44216 0.46737 Eigenvalues --- 0.49901 0.55866 0.77542 1.14908 RFO step: Lambda=-6.66336521D-04 EMin= 2.00435900D-03 Quartic linear search produced a step of -0.46917. Iteration 1 RMS(Cart)= 0.04829680 RMS(Int)= 0.00091477 Iteration 2 RMS(Cart)= 0.00137619 RMS(Int)= 0.00013969 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00013969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53602 0.00606 0.00459 0.00739 0.01195 2.54797 R2 2.78869 -0.00532 -0.00619 0.00277 -0.00352 2.78517 R3 4.68151 0.00540 0.06353 -0.03114 0.03238 4.71389 R4 2.04488 0.00080 0.00186 0.00039 0.00225 2.04713 R5 2.70613 -0.00210 -0.00173 -0.00141 -0.00308 2.70306 R6 2.04454 -0.00007 -0.00021 -0.00024 -0.00046 2.04408 R7 2.69904 -0.00068 -0.00307 0.00078 -0.00219 2.69686 R8 2.46375 -0.00319 0.00180 -0.00826 -0.00645 2.45730 R9 2.55431 0.00048 0.00158 -0.00582 -0.00420 2.55011 R10 2.04244 -0.00066 -0.00057 -0.00233 -0.00290 2.03953 R11 2.78170 -0.00102 -0.00685 0.00721 0.00030 2.78200 R12 2.04699 0.00016 0.00035 -0.00006 0.00029 2.04728 R13 2.06034 -0.00062 -0.00137 0.00183 0.00045 2.06080 R14 2.75350 -0.00101 -0.00211 -0.00266 -0.00478 2.74872 R15 2.04808 0.00027 0.00064 0.00020 0.00085 2.04893 R16 2.05674 -0.00036 0.00112 -0.00292 -0.00180 2.05494 R17 2.05630 -0.00003 -0.00024 0.00105 0.00080 2.05710 R18 2.24931 -0.00266 -0.00637 0.00597 -0.00039 2.24892 R19 2.83588 0.00155 -0.00251 0.00670 0.00418 2.84006 R20 2.87574 0.00154 0.00119 -0.00180 -0.00061 2.87513 R21 2.07307 0.00009 0.00220 -0.00582 -0.00362 2.06945 R22 2.07005 0.00047 -0.00059 0.00327 0.00267 2.07272 R23 2.06199 -0.00037 -0.00059 0.00057 -0.00002 2.06198 R24 2.05839 0.00072 0.00150 -0.00065 0.00085 2.05924 R25 2.06019 -0.00010 0.00094 -0.00024 0.00070 2.06088 A1 2.11787 -0.00085 -0.00575 -0.01195 -0.01786 2.10001 A2 2.06566 0.00070 -0.01861 0.02319 0.00437 2.07003 A3 2.09757 0.00050 0.00065 0.01585 0.01644 2.11401 A4 0.69641 0.00162 0.00258 -0.00618 -0.00347 0.69294 A5 2.06469 0.00040 0.00543 -0.00325 0.00232 2.06701 A6 1.81205 -0.00160 0.01854 -0.02158 -0.00317 1.80888 A7 2.08610 0.00047 0.00129 0.00894 0.01008 2.09618 A8 2.13879 -0.00011 0.00056 -0.00748 -0.00687 2.13192 A9 2.05778 -0.00035 -0.00170 -0.00118 -0.00284 2.05494 A10 2.11082 -0.00054 0.00028 0.00262 0.00285 2.11367 A11 2.01546 -0.00190 -0.00304 -0.00453 -0.00760 2.00786 A12 2.15584 0.00246 0.00280 0.00253 0.00529 2.16113 A13 2.07630 -0.00040 -0.00221 -0.00258 -0.00479 2.07150 A14 2.10442 -0.00028 -0.00091 -0.00089 -0.00181 2.10262 A15 2.10214 0.00068 0.00323 0.00360 0.00683 2.10897 A16 2.12466 0.00106 -0.00099 0.00237 0.00125 2.12591 A17 2.09323 -0.00018 0.00054 0.00072 0.00134 2.09457 A18 2.06333 -0.00089 0.00023 -0.00329 -0.00301 2.06031 A19 2.00422 0.00063 0.00517 0.01097 0.01612 2.02035 A20 1.96259 0.00042 0.01146 -0.01549 -0.00361 1.95898 A21 1.95020 0.00027 0.01089 -0.00056 0.01077 1.96097 A22 2.11759 0.00239 0.00093 0.00466 0.00559 2.12317 A23 1.82511 -0.00001 0.00325 -0.00396 -0.00070 1.82441 A24 1.91837 0.00013 0.00189 -0.00527 -0.00337 1.91499 A25 1.90668 0.00088 0.00238 0.00417 0.00656 1.91324 A26 1.93302 -0.00050 -0.00396 0.00181 -0.00216 1.93086 A27 1.92965 -0.00029 -0.00241 0.00216 -0.00025 1.92940 A28 1.94708 -0.00017 -0.00082 0.00078 -0.00003 1.94705 A29 1.73276 -0.00184 0.00670 -0.00041 0.00646 1.73921 A30 2.17799 0.00501 -0.00500 0.04530 0.04036 2.21834 A31 2.23046 -0.00283 0.00618 -0.03827 -0.03244 2.19802 A32 1.98659 0.00096 -0.00105 0.00626 0.00513 1.99172 A33 1.85624 -0.00031 -0.00097 0.00915 0.00805 1.86429 A34 1.86733 -0.00044 0.00242 -0.01093 -0.00849 1.85884 A35 1.95017 -0.00002 -0.00003 0.01025 0.01012 1.96029 A36 1.95731 -0.00025 0.00473 -0.01349 -0.00874 1.94858 A37 1.83649 -0.00003 -0.00565 -0.00149 -0.00709 1.82941 A38 1.93265 0.00099 -0.00017 0.01391 0.01370 1.94635 A39 1.93082 0.00135 0.00668 0.00197 0.00858 1.93939 A40 1.92225 -0.00076 -0.00641 -0.00363 -0.01001 1.91224 A41 1.88334 -0.00062 0.00276 -0.00109 0.00155 1.88489 A42 1.89431 -0.00034 -0.00018 -0.00576 -0.00587 1.88844 A43 1.89945 -0.00067 -0.00273 -0.00579 -0.00853 1.89092 D1 0.11861 -0.00124 -0.00615 -0.02997 -0.03596 0.08265 D2 -3.05833 -0.00086 0.00060 -0.02048 -0.01974 -3.07808 D3 0.92515 0.00077 -0.01020 -0.03166 -0.04189 0.88325 D4 -2.25180 0.00115 -0.00344 -0.02217 -0.02567 -2.27747 D5 -3.10835 -0.00045 -0.00118 -0.02120 -0.02230 -3.13064 D6 -0.00211 -0.00007 0.00558 -0.01172 -0.00607 -0.00818 D7 -0.30619 0.00168 -0.00285 0.04269 0.03965 -0.26654 D8 -2.56210 0.00034 -0.03547 0.04798 0.01248 -2.54963 D9 -2.01589 -0.00113 0.01966 -0.00557 0.01399 -2.00190 D10 2.01138 -0.00247 -0.01296 -0.00028 -0.01318 1.99820 D11 2.91921 0.00090 -0.00754 0.03316 0.02564 2.94485 D12 0.66329 -0.00044 -0.04016 0.03845 -0.00154 0.66176 D13 0.42913 -0.00000 -0.03235 0.03986 0.00727 0.43640 D14 3.05440 -0.00090 -0.01622 0.03404 0.01827 3.07267 D15 2.27965 -0.00174 -0.02065 -0.00556 -0.02657 2.25308 D16 -1.37826 -0.00265 -0.00452 -0.01138 -0.01557 -1.39383 D17 -1.94707 0.00029 -0.03506 0.01780 -0.01769 -1.96476 D18 0.67821 -0.00062 -0.01893 0.01198 -0.00670 0.67151 D19 0.10987 0.00016 0.01024 0.00364 0.01406 0.12393 D20 -3.07967 0.00069 0.01104 0.01738 0.02849 -3.05119 D21 -2.99800 -0.00021 0.00377 -0.00526 -0.00136 -2.99936 D22 0.09564 0.00032 0.00457 0.00848 0.01307 0.10871 D23 -0.12982 0.00054 -0.00578 0.00710 0.00138 -0.12844 D24 2.98468 0.00067 0.00129 0.01271 0.01393 2.99860 D25 3.06370 0.00010 -0.00648 -0.00758 -0.01399 3.04971 D26 -0.10498 0.00023 0.00059 -0.00197 -0.00144 -0.10642 D27 -3.08376 -0.00137 -0.01221 -0.04511 -0.05728 -3.14104 D28 0.00849 -0.00092 -0.01147 -0.03098 -0.04250 -0.03400 D29 -0.07912 0.00003 -0.00269 0.00853 0.00567 -0.07345 D30 3.13098 0.00030 0.00095 0.01203 0.01280 -3.13941 D31 3.08953 -0.00009 -0.00972 0.00300 -0.00679 3.08274 D32 0.01644 0.00019 -0.00608 0.00650 0.00035 0.01679 D33 0.28609 -0.00067 0.00809 -0.02957 -0.02169 0.26439 D34 2.54812 0.00073 0.04077 -0.04226 -0.00158 2.54653 D35 -2.92288 -0.00092 0.00453 -0.03287 -0.02853 -2.95141 D36 -0.66085 0.00049 0.03720 -0.04555 -0.00842 -0.66927 D37 -3.07688 0.00002 -0.01550 0.00396 -0.01154 -3.08843 D38 -1.00134 -0.00051 -0.01740 0.00126 -0.01613 -1.01747 D39 1.14043 -0.00007 -0.01561 0.00156 -0.01406 1.12637 D40 -2.49270 -0.00018 -0.00856 0.03376 0.02546 -2.46725 D41 -0.33777 0.00019 -0.00997 0.05741 0.04773 -0.29004 D42 1.61830 -0.00018 -0.01575 0.05501 0.03952 1.65782 D43 -0.01550 0.00005 0.01086 0.04892 0.05949 0.04399 D44 2.13944 0.00042 0.00944 0.07257 0.08177 2.22120 D45 -2.18768 0.00006 0.00366 0.07017 0.07355 -2.11413 D46 -1.07751 -0.00020 -0.02490 0.04397 0.01905 -1.05847 D47 1.00971 0.00055 -0.01713 0.05290 0.03583 1.04553 D48 3.11031 0.00009 -0.02046 0.04457 0.02416 3.13447 D49 3.10270 -0.00046 -0.02285 0.01980 -0.00313 3.09958 D50 -1.09326 0.00028 -0.01508 0.02873 0.01365 -1.07961 D51 1.00734 -0.00018 -0.01841 0.02041 0.00199 1.00933 D52 1.04549 -0.00025 -0.01880 0.02379 0.00495 1.05044 D53 3.13271 0.00049 -0.01103 0.03272 0.02173 -3.12875 D54 -1.04988 0.00003 -0.01436 0.02440 0.01007 -1.03981 Item Value Threshold Converged? Maximum Force 0.006059 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.212343 0.001800 NO RMS Displacement 0.048167 0.001200 NO Predicted change in Energy=-6.179460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094892 1.048679 0.168924 2 6 0 0.231967 1.130917 1.474444 3 6 0 1.327675 0.368919 1.989048 4 6 0 2.185020 -0.369521 1.119381 5 6 0 1.858924 -0.461733 -0.186835 6 6 0 0.603896 0.098286 -0.714638 7 1 0 0.715628 0.483197 -1.728840 8 1 0 2.493417 -1.018734 -0.865708 9 1 0 3.082881 -0.832388 1.499425 10 8 0 1.490909 0.440314 3.277131 11 6 0 2.561433 -0.277075 3.951724 12 1 0 2.407068 -0.068982 5.004557 13 1 0 2.470347 -1.342561 3.754393 14 1 0 3.524422 0.109702 3.623021 15 1 0 -0.299671 1.775480 2.161420 16 6 0 -0.401090 -1.209528 -0.845565 17 8 0 -0.684255 -1.829699 0.129875 18 6 0 -0.842599 -1.521097 -2.247954 19 6 0 -1.777839 -2.716450 -2.354166 20 1 0 -1.303985 -3.629038 -1.989121 21 1 0 -2.687875 -2.555481 -1.776779 22 1 0 -2.056039 -2.870896 -3.397286 23 1 0 -1.290096 -0.605981 -2.649905 24 1 0 0.070990 -1.668623 -2.836716 25 1 0 -0.915065 1.625997 -0.240402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348326 0.000000 3 C 2.408033 1.430396 0.000000 4 C 2.848273 2.488333 1.427114 0.000000 5 C 2.495056 2.818398 2.388865 1.349461 0.000000 6 C 1.473849 2.448823 2.811942 2.466257 1.472172 7 H 2.139677 3.303710 3.769663 3.316415 2.139579 8 H 3.470447 3.900188 3.381444 2.111200 1.083374 9 H 3.925161 3.461632 2.182571 1.079274 2.116349 10 O 3.542008 2.304679 1.300346 2.406971 3.598359 11 C 4.808665 3.680457 2.406566 2.858741 4.201820 12 H 5.558086 4.316540 3.232668 3.903104 5.235004 13 H 5.015383 4.040619 2.711329 2.823385 4.084480 14 H 5.090372 4.061960 2.750046 2.879559 4.197073 15 H 2.130778 1.081682 2.157865 3.443917 3.896018 16 C 2.494483 3.355725 3.676297 3.354787 2.469977 17 O 2.938356 3.378250 3.512593 3.368083 2.905064 18 C 3.606122 4.695117 5.121957 4.672425 3.559310 19 C 4.834717 5.787902 6.166622 5.768696 4.796573 20 H 5.291512 6.083798 6.223755 5.697402 4.825354 21 H 4.847606 5.717119 6.233635 6.075464 5.252149 22 H 5.650400 6.706954 7.138524 6.681598 5.606959 23 H 3.480260 4.726917 5.415076 5.132238 4.000481 24 H 4.055258 5.142902 5.386914 4.669850 3.416893 25 H 1.083295 2.121671 3.403025 3.929584 3.472247 6 7 8 9 10 6 C 0.000000 7 H 1.090526 0.000000 8 H 2.200192 2.482203 0.000000 9 H 3.451608 4.213828 2.444595 0.000000 10 O 4.103412 5.065832 4.505215 2.704512 0.000000 11 C 5.074227 6.021114 4.874662 2.567888 1.454560 12 H 5.999050 6.964518 5.947225 3.650405 2.020577 13 H 5.052912 6.039725 4.631493 2.391726 2.089431 14 H 5.229233 6.055678 4.741837 2.364772 2.089047 15 H 3.449800 4.223144 4.977195 4.322137 2.496728 16 C 1.654545 2.211912 2.900859 4.216548 4.826828 17 O 2.467724 3.280851 3.427310 4.130571 4.448541 18 C 2.658159 2.591283 3.645817 5.470518 6.310227 19 C 4.035276 4.104407 4.831291 6.482781 7.236116 20 H 4.376901 4.588797 4.742995 6.263848 7.218342 21 H 4.359631 4.562860 5.480641 6.855960 7.209648 22 H 4.804987 4.660021 5.526025 7.385242 8.251836 23 H 2.797938 2.461219 4.203415 6.032506 6.630119 24 H 2.812326 2.504652 3.189888 5.345363 6.621399 25 H 2.205911 2.486081 4.359284 5.005420 4.423527 11 12 13 14 15 11 C 0.000000 12 H 1.084246 0.000000 13 H 1.087427 1.785754 0.000000 14 H 1.088572 1.785791 1.799277 0.000000 15 H 3.950200 4.337269 4.464610 4.419816 0.000000 16 C 5.714893 6.588667 5.424248 6.092477 4.238221 17 O 5.248968 6.034810 4.829695 5.803129 4.156007 18 C 7.181298 8.078855 6.858255 7.496581 5.532158 19 C 8.033933 8.869799 7.566317 8.475132 6.538572 20 H 7.840328 8.680866 7.243032 8.293842 6.887993 21 H 8.097043 8.838984 7.659784 8.651801 6.322194 22 H 9.058527 9.917712 8.600610 9.450408 7.454720 23 H 7.650095 8.517522 7.463144 7.939860 5.459042 24 H 7.363534 8.336767 7.021820 7.537694 6.081168 25 H 5.769024 6.435769 6.019281 6.077354 2.483909 16 17 18 19 20 16 C 0.000000 17 O 1.190075 0.000000 18 C 1.502897 2.402994 0.000000 19 C 2.538134 2.855295 1.521454 0.000000 20 H 2.824352 2.848127 2.173312 1.091151 0.000000 21 H 2.812139 2.859472 2.167256 1.089703 1.764303 22 H 3.465584 3.925143 2.148338 1.090573 1.767284 23 H 2.100058 3.097048 1.095106 2.186192 3.094463 24 H 2.097215 3.065453 1.096836 2.179212 2.540118 25 H 2.944587 3.483132 3.733593 4.906039 5.551996 21 22 23 24 25 21 H 0.000000 22 H 1.767696 0.000000 23 H 2.552780 2.505013 0.000000 24 H 3.085663 2.506781 1.736855 0.000000 25 H 4.794586 5.611576 3.305764 4.309022 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.025261 1.690530 0.191627 2 6 0 1.209409 1.381247 0.636507 3 6 0 1.908736 0.259456 0.090100 4 6 0 1.389893 -0.459291 -1.028318 5 6 0 0.151689 -0.159392 -1.473239 6 6 0 -0.705237 0.818408 -0.782676 7 1 0 -1.331901 1.382282 -1.474474 8 1 0 -0.264041 -0.693055 -2.319449 9 1 0 1.983972 -1.217660 -1.514918 10 8 0 3.044584 -0.012685 0.661667 11 6 0 3.874451 -1.122775 0.220344 12 1 0 4.710382 -1.128824 0.910831 13 1 0 3.312844 -2.051308 0.290486 14 1 0 4.219534 -0.939815 -0.795742 15 1 0 1.712139 1.967847 1.393606 16 6 0 -1.748871 -0.110541 0.103553 17 8 0 -1.317473 -0.840503 0.938616 18 6 0 -3.195127 0.036528 -0.277777 19 6 0 -4.146523 -0.811218 0.553484 20 1 0 -3.926220 -1.875173 0.453103 21 1 0 -4.082023 -0.552273 1.610007 22 1 0 -5.171346 -0.642703 0.220782 23 1 0 -3.431031 1.104354 -0.219878 24 1 0 -3.262444 -0.208153 -1.344852 25 1 0 -0.565704 2.542267 0.586588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2370424 0.4809755 0.4660521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.3096077852 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.75D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999593 -0.028468 -0.000686 0.001693 Ang= -3.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10955763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1280 863. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1907 129. Error on total polarization charges = 0.01617 SCF Done: E(RB3LYP) = -539.277456892 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005030924 -0.003141186 0.000821398 2 6 -0.001226002 0.002328187 0.000229390 3 6 -0.000756615 0.000319755 0.000075705 4 6 -0.000271154 0.000302681 0.001492386 5 6 -0.001392129 0.002658664 -0.002418543 6 6 -0.000038919 0.000402459 0.000249276 7 1 -0.000413512 -0.001437766 -0.000171482 8 1 -0.000261017 -0.000016803 -0.000342729 9 1 0.000123175 -0.000517641 0.000178428 10 8 0.000264821 0.000385497 -0.000038788 11 6 -0.000171360 0.000979296 -0.000227483 12 1 0.000276537 -0.000122457 0.000056024 13 1 0.000036681 -0.000511282 0.000046688 14 1 -0.000010224 -0.000260854 0.000333757 15 1 -0.000249322 -0.000311547 0.000522599 16 6 -0.000818865 -0.005853241 -0.001566217 17 8 -0.000137448 0.002219153 0.001031994 18 6 0.001662835 0.002229720 -0.000308179 19 6 -0.000591902 -0.000764019 0.000047242 20 1 0.000136900 0.000826988 -0.000001830 21 1 -0.000495666 -0.000095511 0.000099495 22 1 -0.000032209 0.000129281 -0.000015740 23 1 -0.001011234 0.000329199 -0.000683681 24 1 0.000444903 0.000371567 0.000024564 25 1 -0.000099200 -0.000450139 0.000565726 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853241 RMS 0.001273295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702693 RMS 0.000899416 Search for a local minimum. Step number 71 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 68 69 70 71 DE= -3.12D-04 DEPred=-6.18D-04 R= 5.05D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 8.0000D-01 6.5372D-01 Trust test= 5.05D-01 RLast= 2.18D-01 DXMaxT set to 6.54D-01 ITU= 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 ITU= -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 ITU= 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 ITU= 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00339 0.00553 0.00586 0.01026 Eigenvalues --- 0.01112 0.01420 0.01633 0.01674 0.01862 Eigenvalues --- 0.01932 0.02264 0.02377 0.02917 0.03744 Eigenvalues --- 0.03837 0.04661 0.04980 0.05391 0.05702 Eigenvalues --- 0.07486 0.08103 0.09991 0.10173 0.10544 Eigenvalues --- 0.10712 0.11354 0.12921 0.15342 0.15555 Eigenvalues --- 0.15854 0.15959 0.16084 0.16328 0.16580 Eigenvalues --- 0.17012 0.17495 0.17858 0.20983 0.21690 Eigenvalues --- 0.23859 0.25314 0.26400 0.29603 0.30237 Eigenvalues --- 0.31545 0.33357 0.33873 0.34457 0.34598 Eigenvalues --- 0.34738 0.34851 0.34885 0.34986 0.35490 Eigenvalues --- 0.35704 0.35814 0.36136 0.36336 0.36530 Eigenvalues --- 0.37957 0.39937 0.40224 0.44808 0.46113 Eigenvalues --- 0.49871 0.55648 0.76474 1.14785 RFO step: Lambda=-3.72657607D-04 EMin= 1.93249387D-03 Quartic linear search produced a step of -0.32503. Iteration 1 RMS(Cart)= 0.02931926 RMS(Int)= 0.00029035 Iteration 2 RMS(Cart)= 0.00063647 RMS(Int)= 0.00003950 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54797 -0.00012 -0.00388 0.00510 0.00124 2.54920 R2 2.78517 -0.00159 0.00114 -0.00799 -0.00682 2.77836 R3 4.71389 0.00126 -0.01053 0.01288 0.00235 4.71624 R4 2.04713 -0.00038 -0.00073 0.00021 -0.00052 2.04661 R5 2.70306 -0.00129 0.00100 -0.00401 -0.00302 2.70004 R6 2.04408 0.00027 0.00015 0.00061 0.00076 2.04485 R7 2.69686 0.00019 0.00071 -0.00100 -0.00032 2.69654 R8 2.45730 0.00027 0.00210 0.00289 0.00499 2.46229 R9 2.55011 0.00240 0.00137 0.00340 0.00474 2.55485 R10 2.03953 0.00038 0.00094 -0.00094 0.00001 2.03954 R11 2.78200 -0.00222 -0.00010 -0.00630 -0.00640 2.77560 R12 2.04728 0.00007 -0.00009 -0.00015 -0.00024 2.04704 R13 2.06080 -0.00039 -0.00015 -0.00102 -0.00117 2.05962 R14 2.74872 0.00011 0.00155 -0.00169 -0.00014 2.74858 R15 2.04893 0.00000 -0.00027 0.00050 0.00023 2.04916 R16 2.05494 0.00048 0.00058 -0.00023 0.00035 2.05529 R17 2.05710 -0.00021 -0.00026 0.00008 -0.00019 2.05692 R18 2.24892 -0.00028 0.00013 -0.00306 -0.00293 2.24598 R19 2.84006 0.00014 -0.00136 -0.00012 -0.00148 2.83858 R20 2.87513 0.00051 0.00020 0.00285 0.00305 2.87818 R21 2.06945 0.00093 0.00118 -0.00038 0.00080 2.07025 R22 2.07272 0.00032 -0.00087 0.00098 0.00011 2.07283 R23 2.06198 -0.00062 0.00001 -0.00172 -0.00171 2.06027 R24 2.05924 0.00044 -0.00028 0.00085 0.00057 2.05981 R25 2.06088 0.00001 -0.00023 0.00016 -0.00007 2.06081 A1 2.10001 0.00292 0.00581 0.00336 0.00915 2.10916 A2 2.07003 0.00329 -0.00142 0.01055 0.00916 2.07919 A3 2.11401 -0.00181 -0.00534 -0.00065 -0.00602 2.10799 A4 0.69294 -0.00085 0.00113 0.01028 0.01127 0.70421 A5 2.06701 -0.00110 -0.00075 -0.00290 -0.00361 2.06339 A6 1.80888 -0.00130 0.00103 -0.01865 -0.01764 1.79124 A7 2.09618 -0.00087 -0.00328 -0.00082 -0.00404 2.09215 A8 2.13192 0.00077 0.00223 0.00031 0.00253 2.13445 A9 2.05494 0.00010 0.00092 0.00063 0.00154 2.05647 A10 2.11367 -0.00098 -0.00093 -0.00075 -0.00167 2.11200 A11 2.00786 0.00012 0.00247 -0.00062 0.00186 2.00972 A12 2.16113 0.00085 -0.00172 0.00161 -0.00010 2.16103 A13 2.07150 0.00035 0.00156 0.00131 0.00284 2.07434 A14 2.10262 -0.00014 0.00059 0.00034 0.00095 2.10357 A15 2.10897 -0.00020 -0.00222 -0.00159 -0.00379 2.10519 A16 2.12591 0.00050 -0.00041 0.00046 0.00005 2.12597 A17 2.09457 0.00017 -0.00044 0.00027 -0.00017 2.09440 A18 2.06031 -0.00068 0.00098 -0.00120 -0.00022 2.06010 A19 2.02035 -0.00195 -0.00524 0.00195 -0.00323 2.01712 A20 1.95898 0.00162 0.00117 0.00912 0.01029 1.96927 A21 1.96097 -0.00001 -0.00350 0.00948 0.00597 1.96694 A22 2.12317 0.00061 -0.00182 -0.00020 -0.00201 2.12116 A23 1.82441 0.00030 0.00023 0.00094 0.00117 1.82558 A24 1.91499 0.00008 0.00110 -0.00126 -0.00016 1.91483 A25 1.91324 0.00048 -0.00213 0.00335 0.00122 1.91446 A26 1.93086 -0.00025 0.00070 -0.00134 -0.00064 1.93022 A27 1.92940 -0.00036 0.00008 -0.00033 -0.00025 1.92915 A28 1.94705 -0.00020 0.00001 -0.00118 -0.00117 1.94589 A29 1.73921 -0.00072 -0.00210 -0.00990 -0.01199 1.72722 A30 2.21834 -0.00348 -0.01312 -0.00961 -0.02273 2.19561 A31 2.19802 0.00370 0.01054 0.01309 0.02351 2.22153 A32 1.99172 -0.00034 -0.00167 0.00112 -0.00053 1.99119 A33 1.86429 0.00074 -0.00262 0.00356 0.00095 1.86524 A34 1.85884 -0.00029 0.00276 -0.00312 -0.00037 1.85847 A35 1.96029 -0.00064 -0.00329 -0.00732 -0.01059 1.94971 A36 1.94858 0.00056 0.00284 0.00060 0.00344 1.95202 A37 1.82941 0.00000 0.00230 0.00584 0.00814 1.83754 A38 1.94635 -0.00084 -0.00445 0.00412 -0.00031 1.94604 A39 1.93939 0.00050 -0.00279 -0.00058 -0.00334 1.93605 A40 1.91224 -0.00006 0.00326 -0.00100 0.00225 1.91448 A41 1.88489 0.00017 -0.00050 0.00150 0.00104 1.88593 A42 1.88844 0.00039 0.00191 -0.00203 -0.00014 1.88830 A43 1.89092 -0.00014 0.00277 -0.00219 0.00058 1.89150 D1 0.08265 0.00007 0.01169 -0.01120 0.00043 0.08308 D2 -3.07808 0.00002 0.00642 -0.00360 0.00276 -3.07531 D3 0.88325 0.00058 0.01362 0.00453 0.01819 0.90145 D4 -2.27747 0.00053 0.00834 0.01213 0.02052 -2.25695 D5 -3.13064 0.00027 0.00725 -0.01461 -0.00738 -3.13803 D6 -0.00818 0.00022 0.00197 -0.00701 -0.00505 -0.01323 D7 -0.26654 -0.00013 -0.01289 0.02099 0.00816 -0.25838 D8 -2.54963 0.00014 -0.00406 -0.00382 -0.00783 -2.55746 D9 -2.00190 -0.00181 -0.00455 0.00370 -0.00087 -2.00277 D10 1.99820 -0.00155 0.00429 -0.02111 -0.01687 1.98133 D11 2.94485 -0.00029 -0.00833 0.02422 0.01590 2.96074 D12 0.66176 -0.00002 0.00050 -0.00059 -0.00010 0.66166 D13 0.43640 -0.00055 -0.00236 0.00971 0.00722 0.44362 D14 3.07267 0.00001 -0.00594 0.00253 -0.00336 3.06931 D15 2.25308 0.00024 0.00864 0.00605 0.01468 2.26776 D16 -1.39383 0.00080 0.00506 -0.00113 0.00410 -1.38974 D17 -1.96476 0.00040 0.00575 0.02062 0.02624 -1.93852 D18 0.67151 0.00095 0.00218 0.01343 0.01566 0.68717 D19 0.12393 0.00002 -0.00457 -0.00762 -0.01223 0.11170 D20 -3.05119 -0.00020 -0.00926 0.00007 -0.00920 -3.06038 D21 -2.99936 0.00005 0.00044 -0.01488 -0.01447 -3.01383 D22 0.10871 -0.00016 -0.00425 -0.00720 -0.01144 0.09727 D23 -0.12844 0.00016 -0.00045 0.01541 0.01494 -0.11350 D24 2.99860 0.00009 -0.00453 0.02005 0.01555 3.01415 D25 3.04971 0.00042 0.00455 0.00707 0.01160 3.06132 D26 -0.10642 0.00034 0.00047 0.01172 0.01221 -0.09421 D27 -3.14104 0.00007 0.01862 -0.00743 0.01117 -3.12987 D28 -0.03400 -0.00019 0.01381 0.00044 0.01427 -0.01973 D29 -0.07345 -0.00040 -0.00184 -0.00408 -0.00588 -0.07933 D30 -3.13941 -0.00005 -0.00416 0.00339 -0.00073 -3.14013 D31 3.08274 -0.00032 0.00221 -0.00876 -0.00653 3.07621 D32 0.01679 0.00003 -0.00011 -0.00129 -0.00138 0.01541 D33 0.26439 -0.00000 0.00705 -0.01346 -0.00633 0.25807 D34 2.54653 0.00050 0.00051 0.01119 0.01171 2.55824 D35 -2.95141 -0.00031 0.00927 -0.02073 -0.01138 -2.96279 D36 -0.66927 0.00020 0.00274 0.00392 0.00666 -0.66261 D37 -3.08843 -0.00001 0.00375 -0.00963 -0.00588 -3.09430 D38 -1.01747 -0.00010 0.00524 -0.01130 -0.00606 -1.02353 D39 1.12637 0.00002 0.00457 -0.01140 -0.00682 1.11954 D40 -2.46725 0.00077 -0.00827 -0.02541 -0.03361 -2.50086 D41 -0.29004 0.00028 -0.01551 -0.03140 -0.04687 -0.33691 D42 1.65782 0.00049 -0.01285 -0.02461 -0.03739 1.62042 D43 0.04399 -0.00055 -0.01934 -0.04304 -0.06243 -0.01843 D44 2.22120 -0.00103 -0.02658 -0.04903 -0.07568 2.14552 D45 -2.11413 -0.00083 -0.02391 -0.04224 -0.06621 -2.18034 D46 -1.05847 0.00015 -0.00619 0.01153 0.00536 -1.05311 D47 1.04553 0.00013 -0.01164 0.01584 0.00419 1.04972 D48 3.13447 0.00024 -0.00785 0.01210 0.00425 3.13872 D49 3.09958 -0.00009 0.00102 0.01165 0.01268 3.11226 D50 -1.07961 -0.00011 -0.00444 0.01597 0.01151 -1.06810 D51 1.00933 -0.00001 -0.00065 0.01223 0.01158 1.02090 D52 1.05044 -0.00005 -0.00161 0.00869 0.00710 1.05754 D53 -3.12875 -0.00007 -0.00706 0.01301 0.00593 -3.12282 D54 -1.03981 0.00003 -0.00327 0.00927 0.00599 -1.03382 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.105562 0.001800 NO RMS Displacement 0.029492 0.001200 NO Predicted change in Energy=-2.795318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084622 1.026333 0.169063 2 6 0 0.234052 1.120564 1.476472 3 6 0 1.330226 0.366883 1.997848 4 6 0 2.183050 -0.383672 1.134403 5 6 0 1.862469 -0.481455 -0.175364 6 6 0 0.614721 0.078597 -0.710898 7 1 0 0.723408 0.449085 -1.730124 8 1 0 2.495982 -1.047741 -0.847228 9 1 0 3.075315 -0.853940 1.518524 10 8 0 1.498062 0.453134 3.287098 11 6 0 2.580482 -0.245965 3.961756 12 1 0 2.434161 -0.026155 5.013481 13 1 0 2.496895 -1.314868 3.779102 14 1 0 3.537771 0.143331 3.619963 15 1 0 -0.304928 1.765629 2.157869 16 6 0 -0.416581 -1.231702 -0.840758 17 8 0 -0.722574 -1.829821 0.139655 18 6 0 -0.857478 -1.507840 -2.249909 19 6 0 -1.780357 -2.711580 -2.387867 20 1 0 -1.297261 -3.626831 -2.044982 21 1 0 -2.691606 -2.572222 -1.806217 22 1 0 -2.057349 -2.844240 -3.434264 23 1 0 -1.328869 -0.591162 -2.620958 24 1 0 0.056665 -1.624132 -2.844886 25 1 0 -0.910465 1.593477 -0.242349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348981 0.000000 3 C 2.404397 1.428799 0.000000 4 C 2.839424 2.485625 1.426948 0.000000 5 C 2.486607 2.819001 2.392867 1.351970 0.000000 6 C 1.470243 2.452588 2.816444 2.465458 1.468785 7 H 2.143137 3.312493 3.777930 3.321077 2.140243 8 H 3.463257 3.900956 3.384466 2.113238 1.083246 9 H 3.916845 3.460233 2.183002 1.079277 2.116365 10 O 3.543387 2.306849 1.302987 2.409056 3.604843 11 C 4.806874 3.681001 2.407417 2.858468 4.205563 12 H 5.560610 4.320403 3.235304 3.903603 5.240061 13 H 5.017751 4.043995 2.713350 2.821357 4.090828 14 H 5.080367 4.057597 2.748542 2.879411 4.195414 15 H 2.133177 1.082086 2.157736 3.443401 3.897559 16 C 2.495728 3.365417 3.696552 3.373203 2.489918 17 O 2.926681 3.377422 3.534456 3.394631 2.932537 18 C 3.587584 4.688907 5.132648 4.686377 3.571458 19 C 4.835846 5.803127 6.195738 5.790867 4.810282 20 H 5.293810 6.106006 6.260824 5.721812 4.834538 21 H 4.862890 5.742141 6.267726 6.099120 5.269781 22 H 5.644196 6.714575 7.162040 6.701350 5.618555 23 H 3.456683 4.707617 5.414980 5.145810 4.022139 24 H 4.016069 5.122397 5.388708 4.679208 3.419501 25 H 1.083019 2.118469 3.397604 3.921021 3.463956 6 7 8 9 10 6 C 0.000000 7 H 1.089906 0.000000 8 H 2.196899 2.482340 0.000000 9 H 3.448836 4.216996 2.443352 0.000000 10 O 4.111513 5.076674 4.510114 2.706294 0.000000 11 C 5.079689 6.027380 4.876096 2.565906 1.454487 12 H 6.007482 6.973430 5.949401 3.648428 2.021483 13 H 5.064032 6.050483 4.634036 2.378495 2.089393 14 H 5.225396 6.052896 4.739174 2.371594 2.089782 15 H 3.452774 4.231696 4.979032 4.323997 2.499715 16 C 1.672523 2.217113 2.918374 4.231106 4.852188 17 O 2.480697 3.283344 3.456109 4.156631 4.477667 18 C 2.655694 2.568839 3.664000 5.485940 6.328699 19 C 4.041500 4.085495 4.840352 6.502943 7.277959 20 H 4.377860 4.560190 4.740782 6.285453 7.272622 21 H 4.377027 4.560308 5.491336 6.874865 7.255891 22 H 4.806211 4.634943 5.536514 7.405109 8.287963 23 H 2.806145 2.467294 4.240762 6.049893 6.632286 24 H 2.786506 2.446522 3.205172 5.361417 6.632789 25 H 2.200135 2.488503 4.352677 4.997697 4.422487 11 12 13 14 15 11 C 0.000000 12 H 1.084367 0.000000 13 H 1.087613 1.785611 0.000000 14 H 1.088474 1.785657 1.798636 0.000000 15 H 3.952987 4.343687 4.468564 4.419943 0.000000 16 C 5.746147 6.622098 5.462451 6.117650 4.241252 17 O 5.294075 6.080490 4.886279 5.844348 4.144257 18 C 7.210872 8.110925 6.902030 7.516646 5.518098 19 C 8.087885 8.930488 7.633950 8.516280 6.548741 20 H 7.908732 8.758440 7.325350 8.347650 6.908495 21 H 8.153275 8.903045 7.726401 8.696136 6.342488 22 H 9.108327 9.973949 8.666762 9.486467 7.456126 23 H 7.663831 8.530198 7.491394 7.948129 5.425873 24 H 7.389138 8.364206 7.065945 7.552237 6.053823 25 H 5.765826 6.436884 6.020020 6.066892 2.481403 16 17 18 19 20 16 C 0.000000 17 O 1.188524 0.000000 18 C 1.502114 2.414930 0.000000 19 C 2.538399 2.878329 1.523066 0.000000 20 H 2.821772 2.886547 2.173828 1.090245 0.000000 21 H 2.811555 2.866124 2.166517 1.090006 1.764484 22 H 3.466796 3.947603 2.151361 1.090536 1.766433 23 H 2.100398 3.085912 1.095530 2.180446 3.089989 24 H 2.096304 3.091441 1.096895 2.183131 2.546324 25 H 2.929787 3.449667 3.694763 4.888096 5.536309 21 22 23 24 25 21 H 0.000000 22 H 1.768280 0.000000 23 H 2.538790 2.503699 0.000000 24 H 3.087183 2.510993 1.742663 0.000000 25 H 4.792828 5.585427 3.256607 4.249888 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.029088 1.673519 0.138159 2 6 0 1.206496 1.389802 0.599231 3 6 0 1.915607 0.260518 0.086059 4 6 0 1.397465 -0.499063 -1.005153 5 6 0 0.157853 -0.217611 -1.465554 6 6 0 -0.703120 0.777242 -0.812621 7 1 0 -1.339343 1.310864 -1.518570 8 1 0 -0.254338 -0.783487 -2.292176 9 1 0 1.990618 -1.275894 -1.462912 10 8 0 3.058907 0.016390 0.661420 11 6 0 3.902070 -1.090879 0.238851 12 1 0 4.743990 -1.069445 0.921904 13 1 0 3.355084 -2.025998 0.335090 14 1 0 4.236188 -0.927804 -0.784157 15 1 0 1.699848 2.000161 1.344198 16 6 0 -1.760794 -0.123552 0.118629 17 8 0 -1.330340 -0.804987 0.992096 18 6 0 -3.199714 0.047081 -0.277278 19 6 0 -4.174070 -0.783477 0.547667 20 1 0 -3.967152 -1.849977 0.456027 21 1 0 -4.115780 -0.517496 1.603114 22 1 0 -5.193144 -0.603582 0.203583 23 1 0 -3.422842 1.117609 -0.211197 24 1 0 -3.259463 -0.195328 -1.345382 25 1 0 -0.578429 2.527677 0.514414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2640503 0.4762662 0.4630005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.3662664334 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.75D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999883 0.015292 0.000487 -0.000215 Ang= 1.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10990188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1344 819. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1476 493. Error on total polarization charges = 0.01627 SCF Done: E(RB3LYP) = -539.277743495 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0043 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 0.002561846 -0.001307255 0.000264470 2 6 -0.000791232 0.001546012 0.000153021 3 6 0.000087761 -0.000138058 0.001158863 4 6 -0.000301746 0.000139999 0.000183899 5 6 -0.001593836 0.001315983 -0.001253422 6 6 -0.000265986 -0.001012798 0.001473404 7 1 -0.000288279 -0.000825814 0.000069702 8 1 0.000142917 0.000110236 -0.000196271 9 1 0.000225410 -0.000191387 0.000399125 10 8 0.000432208 0.000400916 -0.001479491 11 6 -0.000592843 0.000601439 -0.000354064 12 1 0.000198176 -0.000063141 -0.000014550 13 1 0.000054086 -0.000432533 0.000129834 14 1 -0.000060225 -0.000208866 0.000271183 15 1 -0.000154472 -0.000382659 0.000082277 16 6 -0.000682160 -0.000468593 0.000237170 17 8 0.000654862 0.000784641 -0.001480970 18 6 0.001210115 -0.001191206 -0.000281126 19 6 -0.000582837 -0.000147569 0.000544607 20 1 0.000333809 0.000216529 0.000175943 21 1 -0.000390695 -0.000334981 -0.000086606 22 1 0.000053793 0.000351467 -0.000005809 23 1 0.000220116 0.000859805 -0.000103648 24 1 -0.000328983 0.000381282 -0.000215907 25 1 -0.000141803 -0.000003451 0.000328366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561846 RMS 0.000696959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080184 RMS 0.000552872 Search for a local minimum. Step number 72 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 DE= -2.87D-04 DEPred=-2.80D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.0994D+00 4.9068D-01 Trust test= 1.03D+00 RLast= 1.64D-01 DXMaxT set to 6.54D-01 ITU= 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 ITU= 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 ITU= 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 ITU= 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00311 0.00551 0.00622 0.01118 Eigenvalues --- 0.01185 0.01434 0.01631 0.01681 0.01879 Eigenvalues --- 0.02059 0.02311 0.02405 0.02984 0.03759 Eigenvalues --- 0.04141 0.04681 0.04993 0.05413 0.05721 Eigenvalues --- 0.07327 0.09083 0.09975 0.10214 0.10520 Eigenvalues --- 0.10810 0.11748 0.13117 0.14369 0.15464 Eigenvalues --- 0.15916 0.15967 0.16078 0.16104 0.16577 Eigenvalues --- 0.17098 0.17282 0.17912 0.20303 0.21391 Eigenvalues --- 0.23734 0.25357 0.26535 0.28968 0.30615 Eigenvalues --- 0.31729 0.33267 0.34034 0.34386 0.34616 Eigenvalues --- 0.34739 0.34814 0.34873 0.35049 0.35286 Eigenvalues --- 0.35545 0.35779 0.35836 0.36630 0.36713 Eigenvalues --- 0.37346 0.39592 0.40926 0.44707 0.47539 Eigenvalues --- 0.50029 0.54418 0.76270 1.16266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 RFO step: Lambda=-3.01833290D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98587 0.01413 Iteration 1 RMS(Cart)= 0.04748816 RMS(Int)= 0.00076336 Iteration 2 RMS(Cart)= 0.00102941 RMS(Int)= 0.00007975 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00007975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54920 -0.00048 -0.00002 -0.00107 -0.00115 2.54806 R2 2.77836 -0.00105 0.00010 -0.00293 -0.00288 2.77548 R3 4.71624 0.00001 -0.00003 0.03090 0.03087 4.74711 R4 2.04661 -0.00002 0.00001 0.00037 0.00037 2.04698 R5 2.70004 -0.00048 0.00004 -0.00149 -0.00145 2.69858 R6 2.04485 -0.00010 -0.00001 -0.00014 -0.00015 2.04470 R7 2.69654 -0.00008 0.00000 0.00064 0.00069 2.69723 R8 2.46229 -0.00140 -0.00007 -0.00917 -0.00924 2.45305 R9 2.55485 0.00088 -0.00007 0.00338 0.00337 2.55822 R10 2.03954 0.00041 -0.00000 0.00132 0.00132 2.04086 R11 2.77560 -0.00172 0.00009 0.00101 0.00112 2.77672 R12 2.04704 0.00015 0.00000 0.00076 0.00076 2.04780 R13 2.05962 -0.00037 0.00002 -0.00119 -0.00117 2.05845 R14 2.74858 -0.00023 0.00000 -0.00207 -0.00207 2.74651 R15 2.04916 -0.00005 -0.00000 0.00006 0.00006 2.04922 R16 2.05529 0.00040 -0.00000 0.00044 0.00044 2.05573 R17 2.05692 -0.00022 0.00000 -0.00041 -0.00041 2.05651 R18 2.24598 -0.00179 0.00004 0.00257 0.00261 2.24860 R19 2.83858 -0.00020 0.00002 0.00143 0.00145 2.84003 R20 2.87818 0.00023 -0.00004 -0.00049 -0.00053 2.87765 R21 2.07025 0.00066 -0.00001 0.00154 0.00153 2.07178 R22 2.07283 -0.00020 -0.00000 -0.00078 -0.00078 2.07205 R23 2.06027 0.00002 0.00002 -0.00057 -0.00054 2.05972 R24 2.05981 0.00024 -0.00001 0.00120 0.00119 2.06100 R25 2.06081 -0.00005 0.00000 0.00071 0.00071 2.06152 A1 2.10916 0.00158 -0.00013 0.00969 0.00983 2.11899 A2 2.07919 0.00208 -0.00013 0.03253 0.03208 2.11127 A3 2.10799 -0.00114 0.00009 -0.00960 -0.00947 2.09851 A4 0.70421 -0.00205 -0.00016 -0.02206 -0.02191 0.68230 A5 2.06339 -0.00047 0.00005 -0.00079 -0.00109 2.06230 A6 1.79124 -0.00009 0.00025 -0.01435 -0.01381 1.77743 A7 2.09215 -0.00084 0.00006 -0.00176 -0.00185 2.09029 A8 2.13445 0.00050 -0.00004 0.00081 0.00083 2.13528 A9 2.05647 0.00034 -0.00002 0.00108 0.00112 2.05759 A10 2.11200 -0.00026 0.00002 -0.00171 -0.00172 2.11028 A11 2.00972 -0.00019 -0.00003 -0.00282 -0.00283 2.00689 A12 2.16103 0.00045 0.00000 0.00461 0.00463 2.16566 A13 2.07434 0.00007 -0.00004 0.00029 0.00028 2.07462 A14 2.10357 -0.00029 -0.00001 -0.00381 -0.00384 2.09973 A15 2.10519 0.00022 0.00005 0.00353 0.00357 2.10875 A16 2.12597 0.00018 -0.00000 0.00429 0.00428 2.13024 A17 2.09440 -0.00002 0.00000 0.00001 0.00001 2.09442 A18 2.06010 -0.00017 0.00000 -0.00462 -0.00462 2.05548 A19 2.01712 -0.00078 0.00005 -0.00785 -0.00797 2.00914 A20 1.96927 0.00072 -0.00015 0.00208 0.00191 1.97118 A21 1.96694 -0.00012 -0.00008 -0.00613 -0.00619 1.96075 A22 2.12116 0.00048 0.00003 0.00612 0.00615 2.12731 A23 1.82558 0.00015 -0.00002 -0.00072 -0.00074 1.82483 A24 1.91483 0.00020 0.00000 -0.00023 -0.00023 1.91460 A25 1.91446 0.00036 -0.00002 0.00507 0.00505 1.91951 A26 1.93022 -0.00023 0.00001 -0.00183 -0.00182 1.92840 A27 1.92915 -0.00028 0.00000 -0.00197 -0.00197 1.92719 A28 1.94589 -0.00016 0.00002 -0.00025 -0.00024 1.94565 A29 1.72722 0.00026 0.00017 -0.01060 -0.01044 1.71679 A30 2.19561 -0.00056 0.00032 0.01502 0.01535 2.21095 A31 2.22153 0.00025 -0.00033 -0.00981 -0.01012 2.21141 A32 1.99119 -0.00055 0.00001 0.00071 0.00071 1.99190 A33 1.86524 -0.00022 -0.00001 0.00091 0.00089 1.86613 A34 1.85847 0.00038 0.00001 0.00314 0.00314 1.86162 A35 1.94971 0.00052 0.00015 0.00359 0.00373 1.95344 A36 1.95202 0.00022 -0.00005 -0.00098 -0.00103 1.95099 A37 1.83754 -0.00036 -0.00011 -0.00801 -0.00812 1.82942 A38 1.94604 -0.00065 0.00000 -0.00446 -0.00447 1.94158 A39 1.93605 0.00084 0.00005 0.00782 0.00787 1.94392 A40 1.91448 -0.00048 -0.00003 -0.00451 -0.00455 1.90993 A41 1.88593 -0.00002 -0.00001 0.00138 0.00137 1.88730 A42 1.88830 0.00047 0.00000 0.00134 0.00132 1.88963 A43 1.89150 -0.00015 -0.00001 -0.00156 -0.00156 1.88994 D1 0.08308 0.00051 -0.00001 -0.00298 -0.00299 0.08009 D2 -3.07531 0.00064 -0.00004 0.00635 0.00631 -3.06900 D3 0.90145 -0.00098 -0.00026 -0.01745 -0.01776 0.88368 D4 -2.25695 -0.00085 -0.00029 -0.00812 -0.00846 -2.26541 D5 -3.13803 0.00003 0.00010 -0.01349 -0.01337 3.13179 D6 -0.01323 0.00015 0.00007 -0.00416 -0.00407 -0.01730 D7 -0.25838 -0.00044 -0.00012 0.01070 0.01057 -0.24781 D8 -2.55746 -0.00021 0.00011 0.02548 0.02560 -2.53186 D9 -2.00277 -0.00122 0.00001 -0.02181 -0.02181 -2.02458 D10 1.98133 -0.00099 0.00024 -0.00703 -0.00678 1.97455 D11 2.96074 0.00007 -0.00022 0.02136 0.02113 2.98187 D12 0.66166 0.00030 0.00000 0.03613 0.03616 0.69782 D13 0.44362 0.00011 -0.00010 0.07092 0.07097 0.51459 D14 3.06931 0.00017 0.00005 0.05663 0.05679 3.12611 D15 2.26776 -0.00020 -0.00021 0.04529 0.04484 2.31260 D16 -1.38974 -0.00014 -0.00006 0.03100 0.03066 -1.35908 D17 -1.93852 -0.00002 -0.00037 0.07030 0.07008 -1.86843 D18 0.68717 0.00004 -0.00022 0.05602 0.05591 0.74308 D19 0.11170 -0.00029 0.00017 -0.00680 -0.00665 0.10505 D20 -3.06038 -0.00023 0.00013 -0.00408 -0.00396 -3.06435 D21 -3.01383 -0.00042 0.00020 -0.01573 -0.01554 -3.02937 D22 0.09727 -0.00035 0.00016 -0.01300 -0.01285 0.08442 D23 -0.11350 0.00005 -0.00021 0.00998 0.00977 -0.10373 D24 3.01415 0.00007 -0.00022 0.01109 0.01088 3.02503 D25 3.06132 -0.00001 -0.00016 0.00716 0.00697 3.06829 D26 -0.09421 0.00001 -0.00017 0.00826 0.00808 -0.08613 D27 -3.12987 -0.00055 -0.00016 -0.03239 -0.03255 3.12077 D28 -0.01973 -0.00050 -0.00020 -0.02970 -0.02990 -0.04963 D29 -0.07933 -0.00004 0.00008 -0.00293 -0.00283 -0.08216 D30 -3.14013 -0.00005 0.00001 0.00202 0.00205 -3.13808 D31 3.07621 -0.00006 0.00009 -0.00398 -0.00389 3.07233 D32 0.01541 -0.00007 0.00002 0.00097 0.00099 0.01640 D33 0.25807 0.00002 0.00009 -0.00817 -0.00809 0.24998 D34 2.55824 0.00019 -0.00017 -0.01907 -0.01921 2.53903 D35 -2.96279 0.00004 0.00016 -0.01283 -0.01267 -2.97546 D36 -0.66261 0.00021 -0.00009 -0.02373 -0.02379 -0.68641 D37 -3.09430 -0.00008 0.00008 0.00466 0.00474 -3.08956 D38 -1.02353 -0.00017 0.00009 0.00200 0.00209 -1.02144 D39 1.11954 -0.00000 0.00010 0.00487 0.00497 1.12451 D40 -2.50086 0.00013 0.00047 0.02353 0.02399 -2.47686 D41 -0.33691 0.00026 0.00066 0.02928 0.02993 -0.30697 D42 1.62042 -0.00008 0.00053 0.02201 0.02252 1.64295 D43 -0.01843 0.00010 0.00088 0.00850 0.00940 -0.00903 D44 2.14552 0.00023 0.00107 0.01425 0.01534 2.16086 D45 -2.18034 -0.00011 0.00094 0.00698 0.00792 -2.17241 D46 -1.05311 -0.00027 -0.00008 0.01644 0.01637 -1.03674 D47 1.04972 -0.00016 -0.00006 0.02050 0.02045 1.07017 D48 3.13872 -0.00013 -0.00006 0.02058 0.02052 -3.12395 D49 3.11226 0.00003 -0.00018 0.01196 0.01178 3.12404 D50 -1.06810 0.00014 -0.00016 0.01603 0.01586 -1.05223 D51 1.02090 0.00017 -0.00016 0.01611 0.01593 1.03683 D52 1.05754 0.00000 -0.00010 0.02035 0.02026 1.07780 D53 -3.12282 0.00011 -0.00008 0.02442 0.02434 -3.09848 D54 -1.03382 0.00014 -0.00008 0.02450 0.02440 -1.00941 Item Value Threshold Converged? Maximum Force 0.002080 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.179024 0.001800 NO RMS Displacement 0.047474 0.001200 NO Predicted change in Energy=-1.561591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105758 1.009150 0.206952 2 6 0 0.239737 1.124508 1.505197 3 6 0 1.349478 0.382368 2.012119 4 6 0 2.179534 -0.383429 1.139315 5 6 0 1.829436 -0.496160 -0.163518 6 6 0 0.572274 0.058559 -0.683994 7 1 0 0.674063 0.430125 -1.702876 8 1 0 2.444547 -1.075848 -0.841674 9 1 0 3.077040 -0.853129 1.513770 10 8 0 1.544981 0.492935 3.290636 11 6 0 2.616452 -0.218242 3.967781 12 1 0 2.489022 0.030459 5.015555 13 1 0 2.500576 -1.288870 3.813727 14 1 0 3.581516 0.133846 3.608624 15 1 0 -0.292142 1.771216 2.190481 16 6 0 -0.432151 -1.247094 -0.848178 17 8 0 -0.788386 -1.840829 0.119525 18 6 0 -0.833000 -1.523698 -2.269958 19 6 0 -1.784554 -2.701686 -2.430480 20 1 0 -1.342345 -3.621553 -2.047982 21 1 0 -2.722458 -2.530156 -1.900952 22 1 0 -2.009889 -2.844669 -3.488245 23 1 0 -1.259988 -0.595461 -2.667465 24 1 0 0.094941 -1.670211 -2.835409 25 1 0 -0.951755 1.561575 -0.183524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348375 0.000000 3 C 2.401915 1.428029 0.000000 4 C 2.833926 2.484061 1.427314 0.000000 5 C 2.479553 2.817502 2.394904 1.353754 0.000000 6 C 1.468719 2.457516 2.824521 2.470444 1.469376 7 H 2.142623 3.310972 3.776195 3.317584 2.136005 8 H 3.457005 3.900071 3.386695 2.115182 1.083649 9 H 3.912296 3.458527 2.181576 1.079978 2.120669 10 O 3.535608 2.300074 1.298096 2.408081 3.604220 11 C 4.802161 3.676421 2.406361 2.866776 4.214767 12 H 5.550980 4.310318 3.231568 3.910540 5.247397 13 H 5.008263 4.033001 2.713643 2.841720 4.110632 14 H 5.092496 4.071032 2.755464 2.886280 4.206631 15 H 2.133042 1.082007 2.157690 3.443345 3.896588 16 C 2.512064 3.407976 3.743079 3.393662 2.479402 17 O 2.931893 3.430794 3.618698 3.460135 2.956559 18 C 3.616529 4.734507 5.170346 4.690279 3.547040 19 C 4.852289 5.850391 6.250618 5.816506 4.802540 20 H 5.296913 6.136218 6.305689 5.748734 4.835234 21 H 4.880273 5.808014 6.354178 6.154769 5.279731 22 H 5.668520 6.763849 7.207851 6.709939 5.595510 23 H 3.488452 4.755899 5.446464 5.134865 3.977959 24 H 4.058967 5.164522 5.411605 4.669022 3.394978 25 H 1.083216 2.112454 3.392205 3.916366 3.459726 6 7 8 9 10 6 C 0.000000 7 H 1.089286 0.000000 8 H 2.194800 2.478757 0.000000 9 H 3.454735 4.215193 2.449034 0.000000 10 O 4.114915 5.069281 4.510686 2.704875 0.000000 11 C 5.088644 6.029064 4.888343 2.576314 1.453392 12 H 6.013283 6.970734 5.960959 3.659097 2.020011 13 H 5.075766 6.060033 4.660609 2.410805 2.088448 14 H 5.242878 6.062433 4.749864 2.370027 2.092256 15 H 3.455866 4.229693 4.978875 4.323946 2.493865 16 C 1.655462 2.183410 2.881797 4.248344 4.905765 17 O 2.470771 3.258394 3.458461 4.226226 4.576789 18 C 2.644544 2.531846 3.603176 5.482214 6.375093 19 C 4.027878 4.047523 4.801348 6.527585 7.350005 20 H 4.366859 4.538843 4.719783 6.315158 7.332565 21 H 4.363220 4.509861 5.471290 6.935916 7.369037 22 H 4.791673 4.595152 5.474949 7.406972 8.350445 23 H 2.778324 2.392240 4.157867 6.029837 6.674685 24 H 2.800907 2.455489 3.138295 5.336281 6.656594 25 H 2.198225 2.496376 4.350176 4.994277 4.409702 11 12 13 14 15 11 C 0.000000 12 H 1.084399 0.000000 13 H 1.087844 1.784700 0.000000 14 H 1.088259 1.784289 1.798505 0.000000 15 H 3.946728 4.329683 4.449532 4.438168 0.000000 16 C 5.791889 6.674486 5.507812 6.154640 4.285235 17 O 5.388394 6.181766 4.976852 5.930361 4.193087 18 C 7.246539 8.156588 6.941116 7.536121 5.571759 19 C 8.153165 9.009523 7.703799 8.561876 6.602078 20 H 7.965175 8.826672 7.387090 8.387170 6.938981 21 H 8.263834 9.030745 7.840819 8.785922 6.414676 22 H 9.159339 10.040975 8.722592 9.513197 7.516979 23 H 7.693866 8.571794 7.525192 7.959983 5.489765 24 H 7.399300 8.382216 7.081208 7.545620 6.103509 25 H 5.756144 6.419789 6.001804 6.080242 2.472840 16 17 18 19 20 16 C 0.000000 17 O 1.189905 0.000000 18 C 1.502880 2.410849 0.000000 19 C 2.539393 2.869835 1.522786 0.000000 20 H 2.811769 2.859360 2.170185 1.089958 0.000000 21 H 2.828443 2.880649 2.172366 1.090636 1.765638 22 H 3.465756 3.939007 2.148082 1.090911 1.767348 23 H 2.102319 3.088797 1.096338 2.183465 3.089948 24 H 2.099034 3.088854 1.096484 2.181837 2.548249 25 H 2.932640 3.419778 3.726422 4.890579 5.522100 21 22 23 24 25 21 H 0.000000 22 H 1.768098 0.000000 23 H 2.543503 2.508978 0.000000 24 H 3.090381 2.497170 1.737563 0.000000 25 H 4.777783 5.608549 3.304205 4.309584 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.010321 1.662932 0.037891 2 6 0 1.236516 1.425903 0.493223 3 6 0 1.942250 0.264235 0.055348 4 6 0 1.400118 -0.585523 -0.955210 5 6 0 0.148218 -0.343667 -1.410076 6 6 0 -0.705476 0.700157 -0.826377 7 1 0 -1.341142 1.179065 -1.570096 8 1 0 -0.282685 -0.979260 -2.174693 9 1 0 1.986864 -1.398969 -1.355693 10 8 0 3.096928 0.079271 0.618874 11 6 0 3.929847 -1.069316 0.303687 12 1 0 4.786356 -0.973655 0.961838 13 1 0 3.385708 -1.986643 0.517768 14 1 0 4.244219 -1.026214 -0.737284 15 1 0 1.737364 2.092441 1.182873 16 6 0 -1.780598 -0.116919 0.131251 17 8 0 -1.388067 -0.701326 1.090554 18 6 0 -3.208307 0.012437 -0.319929 19 6 0 -4.210800 -0.706583 0.572762 20 1 0 -3.997529 -1.774141 0.626100 21 1 0 -4.197980 -0.306752 1.587383 22 1 0 -5.215306 -0.578403 0.167023 23 1 0 -3.423115 1.084854 -0.395651 24 1 0 -3.246252 -0.354751 -1.352406 25 1 0 -0.556071 2.536937 0.372001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3113604 0.4690125 0.4566040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3075533236 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.76D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999174 0.040614 0.000260 0.001559 Ang= 4.66 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= 11082252. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 267 246. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1431 238. Error on total polarization charges = 0.01639 SCF Done: E(RB3LYP) = -539.277708077 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 -0.001558724 -0.000593547 0.000703023 2 6 -0.000788675 0.001230065 -0.001274222 3 6 -0.000034030 -0.000356762 -0.002087941 4 6 -0.000498789 -0.000191799 -0.000875424 5 6 -0.000066568 -0.000065111 0.000386994 6 6 0.003383417 -0.001817503 0.001027625 7 1 0.000915936 0.001409738 -0.000226847 8 1 0.000473509 0.000316750 0.000080204 9 1 -0.000006531 0.000089815 -0.000276195 10 8 0.000700390 0.000180403 0.002284357 11 6 0.000112854 0.000095319 0.000384111 12 1 0.000162428 -0.000059619 0.000042652 13 1 -0.000027595 -0.000433344 -0.000081920 14 1 -0.000070155 0.000066846 -0.000181537 15 1 0.000054201 -0.000128602 -0.000124470 16 6 -0.006166577 0.000806674 0.001095029 17 8 0.002105832 0.000025733 -0.000688837 18 6 0.001121230 -0.000665641 -0.000341629 19 6 -0.000240955 -0.000143995 -0.000399169 20 1 0.000053864 -0.000154718 0.000103902 21 1 0.000289678 0.000137247 0.000030694 22 1 -0.000084037 -0.000000503 0.000226962 23 1 -0.000435217 0.000310723 0.000467588 24 1 0.000385479 -0.000268343 -0.000115962 25 1 0.000219035 0.000210176 -0.000158988 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166577 RMS 0.001070486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003497100 RMS 0.000752087 Search for a local minimum. Step number 73 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 DE= 3.54D-05 DEPred=-1.56D-04 R=-2.27D-01 Trust test=-2.27D-01 RLast= 1.91D-01 DXMaxT set to 3.27D-01 ITU= -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 ITU= 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 ITU= 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 ITU= -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.00297 0.00554 0.00611 0.00978 Eigenvalues --- 0.01413 0.01479 0.01680 0.01828 0.01898 Eigenvalues --- 0.01994 0.02363 0.02645 0.02988 0.03904 Eigenvalues --- 0.04134 0.04525 0.05218 0.05395 0.05735 Eigenvalues --- 0.07063 0.09096 0.09940 0.10214 0.10504 Eigenvalues --- 0.10790 0.11788 0.12550 0.14528 0.15534 Eigenvalues --- 0.15904 0.15983 0.16068 0.16099 0.16585 Eigenvalues --- 0.17120 0.17263 0.17855 0.20732 0.21540 Eigenvalues --- 0.23812 0.25553 0.27076 0.29890 0.31169 Eigenvalues --- 0.32025 0.33338 0.34248 0.34371 0.34716 Eigenvalues --- 0.34791 0.34802 0.34996 0.35087 0.35542 Eigenvalues --- 0.35750 0.35767 0.35977 0.36566 0.36877 Eigenvalues --- 0.38142 0.39609 0.41780 0.47383 0.48928 Eigenvalues --- 0.50128 0.54256 0.77650 1.16110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 RFO step: Lambda=-3.82797417D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48678 0.25268 0.26054 Iteration 1 RMS(Cart)= 0.01573751 RMS(Int)= 0.00016478 Iteration 2 RMS(Cart)= 0.00030366 RMS(Int)= 0.00008332 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54806 -0.00055 0.00027 0.00572 0.00602 2.55408 R2 2.77548 0.00204 0.00325 -0.00707 -0.00379 2.77169 R3 4.74711 0.00025 -0.01646 -0.02218 -0.03864 4.70847 R4 2.04698 -0.00000 -0.00006 -0.00082 -0.00088 2.04611 R5 2.69858 0.00130 0.00153 -0.00398 -0.00243 2.69615 R6 2.04470 -0.00018 -0.00012 0.00016 0.00004 2.04473 R7 2.69723 -0.00002 -0.00027 0.00133 0.00103 2.69826 R8 2.45305 0.00256 0.00344 0.00016 0.00360 2.45665 R9 2.55822 -0.00159 -0.00297 0.00143 -0.00158 2.55665 R10 2.04086 -0.00015 -0.00068 -0.00032 -0.00101 2.03986 R11 2.77672 -0.00074 0.00109 -0.00731 -0.00623 2.77049 R12 2.04780 0.00004 -0.00033 0.00001 -0.00032 2.04748 R13 2.05845 0.00078 0.00091 0.00059 0.00150 2.05995 R14 2.74651 0.00033 0.00110 -0.00320 -0.00210 2.74441 R15 2.04922 0.00002 -0.00009 0.00008 -0.00001 2.04921 R16 2.05573 0.00043 -0.00032 0.00116 0.00084 2.05657 R17 2.05651 0.00001 0.00026 -0.00003 0.00022 2.05673 R18 2.24860 -0.00121 -0.00058 -0.00164 -0.00221 2.24638 R19 2.84003 -0.00009 -0.00036 -0.00277 -0.00313 2.83690 R20 2.87765 0.00010 -0.00052 0.00502 0.00449 2.88214 R21 2.07178 0.00026 -0.00099 0.00059 -0.00040 2.07137 R22 2.07205 0.00044 0.00037 0.00229 0.00266 2.07472 R23 2.05972 0.00020 0.00072 -0.00118 -0.00045 2.05927 R24 2.06100 -0.00024 -0.00076 0.00013 -0.00063 2.06038 R25 2.06152 -0.00020 -0.00035 -0.00136 -0.00170 2.05982 A1 2.11899 -0.00136 -0.00743 0.01218 0.00436 2.12335 A2 2.11127 -0.00108 -0.01885 0.04272 0.02419 2.13546 A3 2.09851 0.00063 0.00643 -0.00201 0.00441 2.10292 A4 0.68230 0.00350 0.00831 0.00896 0.01710 0.69940 A5 2.06230 0.00085 0.00150 -0.00928 -0.00748 2.05482 A6 1.77743 -0.00083 0.01169 -0.03774 -0.02630 1.75113 A7 2.09029 0.00011 0.00200 -0.00650 -0.00447 2.08582 A8 2.13528 -0.00008 -0.00109 0.00275 0.00160 2.13688 A9 2.05759 -0.00003 -0.00097 0.00389 0.00285 2.06045 A10 2.11028 0.00013 0.00132 -0.00078 0.00051 2.11079 A11 2.00689 0.00087 0.00097 0.00159 0.00256 2.00945 A12 2.16566 -0.00101 -0.00235 -0.00053 -0.00288 2.16278 A13 2.07462 0.00033 -0.00088 0.00454 0.00358 2.07820 A14 2.09973 0.00004 0.00172 -0.00283 -0.00109 2.09864 A15 2.10875 -0.00038 -0.00085 -0.00182 -0.00264 2.10612 A16 2.13024 -0.00030 -0.00221 0.00027 -0.00200 2.12824 A17 2.09442 -0.00014 0.00004 0.00155 0.00162 2.09603 A18 2.05548 0.00046 0.00243 -0.00180 0.00066 2.05614 A19 2.00914 0.00116 0.00493 -0.00143 0.00354 2.01269 A20 1.97118 -0.00096 -0.00366 -0.00081 -0.00447 1.96671 A21 1.96075 -0.00044 0.00162 -0.00266 -0.00102 1.95973 A22 2.12731 -0.00052 -0.00263 0.00031 -0.00232 2.12499 A23 1.82483 0.00033 0.00008 0.00097 0.00105 1.82588 A24 1.91460 0.00001 0.00016 -0.00168 -0.00151 1.91309 A25 1.91951 -0.00038 -0.00291 0.00597 0.00306 1.92257 A26 1.92840 -0.00001 0.00110 -0.00096 0.00015 1.92854 A27 1.92719 0.00003 0.00107 -0.00169 -0.00062 1.92657 A28 1.94565 0.00003 0.00043 -0.00234 -0.00192 1.94373 A29 1.71679 -0.00053 0.00848 -0.00973 -0.00142 1.71536 A30 2.21095 0.00121 -0.00195 0.00373 0.00165 2.21260 A31 2.21141 -0.00002 -0.00093 0.01570 0.01476 2.22617 A32 1.99190 -0.00003 -0.00023 -0.00319 -0.00343 1.98847 A33 1.86613 -0.00032 -0.00070 0.00264 0.00194 1.86808 A34 1.86162 0.00014 -0.00152 -0.00372 -0.00525 1.85636 A35 1.95344 0.00013 0.00084 -0.00177 -0.00093 1.95251 A36 1.95099 -0.00014 -0.00037 -0.00124 -0.00163 1.94936 A37 1.82942 0.00024 0.00205 0.00827 0.01032 1.83975 A38 1.94158 0.00002 0.00237 0.00120 0.00357 1.94515 A39 1.94392 -0.00036 -0.00317 -0.00000 -0.00317 1.94075 A40 1.90993 0.00021 0.00175 -0.00061 0.00113 1.91107 A41 1.88730 0.00010 -0.00097 0.00122 0.00025 1.88754 A42 1.88963 -0.00003 -0.00064 0.00021 -0.00043 1.88920 A43 1.88994 0.00007 0.00065 -0.00208 -0.00143 1.88850 D1 0.08009 -0.00137 0.00142 -0.03043 -0.02897 0.05112 D2 -3.06900 -0.00137 -0.00396 -0.00768 -0.01162 -3.08063 D3 0.88368 0.00219 0.00438 -0.00520 -0.00084 0.88284 D4 -2.26541 0.00219 -0.00100 0.01755 0.01651 -2.24890 D5 3.13179 0.00023 0.00878 -0.01910 -0.01024 3.12155 D6 -0.01730 0.00022 0.00340 0.00365 0.00711 -0.01019 D7 -0.24781 0.00091 -0.00755 0.04125 0.03372 -0.21408 D8 -2.53186 0.00138 -0.01110 0.04732 0.03622 -2.49564 D9 -2.02458 -0.00014 0.01142 -0.01782 -0.00640 -2.03098 D10 1.97455 0.00033 0.00787 -0.01174 -0.00390 1.97065 D11 2.98187 -0.00064 -0.01498 0.02981 0.01491 2.99678 D12 0.69782 -0.00017 -0.01853 0.03589 0.01741 0.71522 D13 0.51459 -0.00126 -0.03831 0.01094 -0.02743 0.48716 D14 3.12611 -0.00032 -0.02827 0.03136 0.00283 3.12894 D15 2.31260 -0.00108 -0.02684 -0.01440 -0.04088 2.27171 D16 -1.35908 -0.00014 -0.01680 0.00601 -0.01062 -1.36970 D17 -1.86843 -0.00027 -0.04281 0.01515 -0.02766 -1.89610 D18 0.74308 0.00066 -0.03277 0.03557 0.00260 0.74567 D19 0.10505 0.00066 0.00660 -0.00571 0.00089 0.10594 D20 -3.06435 0.00033 0.00443 0.00507 0.00951 -3.05484 D21 -3.02937 0.00066 0.01175 -0.02746 -0.01570 -3.04507 D22 0.08442 0.00033 0.00958 -0.01668 -0.00708 0.07734 D23 -0.10373 0.00016 -0.00891 0.02940 0.02047 -0.08327 D24 3.02503 -0.00036 -0.00963 0.02039 0.01072 3.03575 D25 3.06829 0.00049 -0.00660 0.01757 0.01097 3.07926 D26 -0.08613 -0.00003 -0.00733 0.00855 0.00123 -0.08490 D27 3.12077 0.00007 0.01379 -0.03145 -0.01764 3.10313 D28 -0.04963 -0.00025 0.01163 -0.02028 -0.00867 -0.05830 D29 -0.08216 -0.00047 0.00299 -0.01679 -0.01383 -0.09599 D30 -3.13808 -0.00072 -0.00086 -0.01703 -0.01790 3.12720 D31 3.07233 0.00006 0.00370 -0.00772 -0.00405 3.06828 D32 0.01640 -0.00020 -0.00015 -0.00797 -0.00813 0.00828 D33 0.24998 0.00011 0.00580 -0.01797 -0.01215 0.23783 D34 2.53903 -0.00062 0.00681 -0.02313 -0.01630 2.52273 D35 -2.97546 0.00033 0.00947 -0.01758 -0.00812 -2.98358 D36 -0.68641 -0.00039 0.01048 -0.02274 -0.01227 -0.69868 D37 -3.08956 -0.00010 -0.00090 0.00195 0.00105 -3.08851 D38 -1.02144 0.00007 0.00051 0.00055 0.00106 -1.02039 D39 1.12451 -0.00013 -0.00077 0.00045 -0.00032 1.12419 D40 -2.47686 -0.00073 -0.00356 -0.01632 -0.01995 -2.49682 D41 -0.30697 -0.00083 -0.00315 -0.01876 -0.02200 -0.32897 D42 1.64295 -0.00064 -0.00182 -0.00986 -0.01178 1.63117 D43 -0.00903 0.00048 0.01144 0.00102 0.01256 0.00352 D44 2.16086 0.00039 0.01185 -0.00143 0.01051 2.17136 D45 -2.17241 0.00058 0.01318 0.00747 0.02073 -2.15168 D46 -1.03674 -0.00009 -0.00980 0.01583 0.00603 -1.03071 D47 1.07017 -0.00019 -0.01158 0.01821 0.00662 1.07679 D48 -3.12395 -0.00020 -0.01164 0.01522 0.00358 -3.12037 D49 3.12404 0.00026 -0.00935 0.01608 0.00673 3.13077 D50 -1.05223 0.00015 -0.01114 0.01846 0.00732 -1.04492 D51 1.03683 0.00015 -0.01119 0.01547 0.00428 1.04111 D52 1.07780 -0.00003 -0.01225 0.00762 -0.00462 1.07318 D53 -3.09848 -0.00014 -0.01403 0.01000 -0.00403 -3.10251 D54 -1.00941 -0.00014 -0.01409 0.00701 -0.00707 -1.01648 Item Value Threshold Converged? Maximum Force 0.003497 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.072417 0.001800 NO RMS Displacement 0.015828 0.001200 NO Predicted change in Energy=-1.931642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108048 0.987551 0.205804 2 6 0 0.242778 1.126251 1.503650 3 6 0 1.354470 0.391549 2.013497 4 6 0 2.179341 -0.387482 1.146616 5 6 0 1.838490 -0.501975 -0.157647 6 6 0 0.586332 0.050338 -0.683419 7 1 0 0.698168 0.436612 -1.696612 8 1 0 2.459789 -1.078017 -0.832991 9 1 0 3.073025 -0.859539 1.525686 10 8 0 1.555088 0.510407 3.292416 11 6 0 2.617464 -0.211859 3.969770 12 1 0 2.498576 0.044834 5.016617 13 1 0 2.483552 -1.281742 3.822153 14 1 0 3.587941 0.120259 3.605853 15 1 0 -0.295524 1.772416 2.184446 16 6 0 -0.446348 -1.242407 -0.852967 17 8 0 -0.771394 -1.845641 0.118395 18 6 0 -0.849107 -1.510731 -2.274044 19 6 0 -1.787263 -2.702167 -2.436744 20 1 0 -1.336049 -3.619189 -2.058641 21 1 0 -2.725266 -2.540843 -1.904873 22 1 0 -2.014944 -2.844303 -3.493191 23 1 0 -1.292009 -0.586276 -2.662256 24 1 0 0.082324 -1.647597 -2.838907 25 1 0 -0.960214 1.523254 -0.193180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351562 0.000000 3 C 2.400402 1.426741 0.000000 4 C 2.829839 2.483775 1.427860 0.000000 5 C 2.477861 2.820873 2.397192 1.352919 0.000000 6 C 1.466714 2.461481 2.824857 2.465439 1.466078 7 H 2.138389 3.305248 3.767980 3.310128 2.133001 8 H 3.455351 3.903053 3.388782 2.115261 1.083478 9 H 3.908075 3.457476 2.180965 1.079445 2.117909 10 O 3.538483 2.302413 1.300003 2.408393 3.606684 11 C 4.799420 3.675788 2.405464 2.862341 4.210290 12 H 5.552218 4.312659 3.232324 3.907137 5.244781 13 H 4.994403 4.024296 2.710344 2.837384 4.106452 14 H 5.096358 4.076935 2.756372 2.879202 4.196628 15 H 2.136863 1.082026 2.158355 3.444881 3.900291 16 C 2.491617 3.411609 3.758906 3.409321 2.500438 17 O 2.911125 3.432145 3.621564 3.448232 2.948412 18 C 3.597253 4.734644 5.182416 4.704689 3.566497 19 C 4.839095 5.857009 6.264680 5.825134 4.814687 20 H 5.278044 6.140179 6.317216 5.751136 4.838232 21 H 4.873844 5.820214 6.371561 6.164716 5.295059 22 H 5.657024 6.769861 7.221308 6.719806 5.609037 23 H 3.479147 4.758476 5.461013 5.157257 4.010012 24 H 4.031193 5.155364 5.415007 4.676512 3.403781 25 H 1.082753 2.117554 3.392336 3.911876 3.454788 6 7 8 9 10 6 C 0.000000 7 H 1.090080 0.000000 8 H 2.192121 2.478558 0.000000 9 H 3.448429 4.207512 2.446865 0.000000 10 O 4.117939 5.062624 4.512267 2.702261 0.000000 11 C 5.083937 6.017649 4.882786 2.569157 1.452280 12 H 6.012248 6.961495 5.956527 3.651640 2.019851 13 H 5.066958 6.049554 4.659660 2.408213 2.086736 14 H 5.235685 6.047066 4.734124 2.356318 2.093550 15 H 3.459461 4.223080 4.982132 4.325306 2.499006 16 C 1.663240 2.200173 2.910851 4.265039 4.925678 17 O 2.465982 3.265356 3.454697 4.210988 4.586708 18 C 2.650945 2.553357 3.634924 5.499557 6.391450 19 C 4.035392 4.071498 4.821549 6.535941 7.369886 20 H 4.364884 4.551772 4.729499 6.316882 7.351601 21 H 4.378682 4.541862 5.493049 6.943752 7.392116 22 H 4.800042 4.620939 5.497241 7.417266 8.369209 23 H 2.801650 2.437125 4.202858 6.055333 6.690800 24 H 2.789827 2.455205 3.162351 5.349299 6.664769 25 H 2.191260 2.488238 4.344236 4.989912 4.416105 11 12 13 14 15 11 C 0.000000 12 H 1.084396 0.000000 13 H 1.088290 1.785154 0.000000 14 H 1.088377 1.784001 1.797796 0.000000 15 H 3.950978 4.337364 4.442210 4.453237 0.000000 16 C 5.805838 6.691904 5.517481 6.165502 4.282263 17 O 5.383929 6.185401 4.962910 5.918694 4.193489 18 C 7.258746 8.171934 6.951451 7.544582 5.564498 19 C 8.163741 9.025909 7.709167 8.565739 6.603224 20 H 7.973825 8.842437 7.391667 8.385442 6.939443 21 H 8.275286 9.048828 7.843210 8.792392 6.421088 22 H 9.169773 10.056630 8.728821 9.517214 7.517050 23 H 7.707654 8.586730 7.535655 7.975105 5.481508 24 H 7.405833 8.391178 7.090096 7.546496 6.088787 25 H 5.756783 6.425803 5.987523 6.089890 2.481330 16 17 18 19 20 16 C 0.000000 17 O 1.188735 0.000000 18 C 1.501224 2.417017 0.000000 19 C 2.537184 2.879994 1.525164 0.000000 20 H 2.809681 2.864226 2.174651 1.089718 0.000000 21 H 2.825935 2.897333 2.171955 1.090304 1.765332 22 H 3.463718 3.948075 2.150327 1.090009 1.766148 23 H 2.102185 3.096621 1.096124 2.184748 3.092709 24 H 2.094668 3.084428 1.097892 2.183851 2.551034 25 H 2.889335 3.388538 3.680679 4.855076 5.483239 21 22 23 24 25 21 H 0.000000 22 H 1.766181 0.000000 23 H 2.539327 2.512324 0.000000 24 H 3.090772 2.501744 1.745394 0.000000 25 H 4.749966 5.574771 3.264436 4.259231 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.021490 1.644480 0.028550 2 6 0 1.235278 1.431969 0.478097 3 6 0 1.947606 0.271860 0.051099 4 6 0 1.404293 -0.599355 -0.941161 5 6 0 0.155608 -0.367188 -1.407287 6 6 0 -0.701480 0.678981 -0.841322 7 1 0 -1.322083 1.159166 -1.597991 8 1 0 -0.267834 -1.009873 -2.169900 9 1 0 1.992627 -1.418102 -1.326802 10 8 0 3.107523 0.098597 0.611973 11 6 0 3.932949 -1.059726 0.318582 12 1 0 4.795075 -0.952829 0.967601 13 1 0 3.385283 -1.968894 0.559101 14 1 0 4.240379 -1.046415 -0.725388 15 1 0 1.728323 2.108081 1.164071 16 6 0 -1.791215 -0.105901 0.139905 17 8 0 -1.384092 -0.701182 1.084882 18 6 0 -3.216141 0.026656 -0.313624 19 6 0 -4.218817 -0.700579 0.576261 20 1 0 -4.003295 -1.767408 0.630212 21 1 0 -4.208684 -0.300354 1.590401 22 1 0 -5.222831 -0.575371 0.170799 23 1 0 -3.433046 1.098957 -0.381526 24 1 0 -3.247552 -0.343335 -1.346816 25 1 0 -0.583357 2.509877 0.356796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258487 0.4676496 0.4554438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.1420228201 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.76D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 0.005270 0.000218 -0.000323 Ang= 0.61 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= 11070723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1894 1796. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1314 896. Error on total polarization charges = 0.01653 SCF Done: E(RB3LYP) = -539.277782829 A.U. after 11 cycles NFock= 11 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 0.000978911 0.002860639 0.002957082 2 6 -0.002107648 0.000115799 -0.003702597 3 6 -0.000082122 -0.001364317 -0.001054727 4 6 0.000172687 0.000338527 -0.000307579 5 6 -0.000558904 -0.000877136 0.000099559 6 6 -0.000045668 -0.000833565 0.000416794 7 1 0.000073363 0.000475809 -0.000368053 8 1 0.000595159 0.000028294 0.000239926 9 1 0.000344029 0.000158951 -0.000051136 10 8 0.000259178 0.000575513 0.000755054 11 6 0.000445296 -0.000458380 0.000579744 12 1 0.000101251 -0.000052802 0.000045797 13 1 0.000035082 -0.000231578 0.000158703 14 1 -0.000109845 0.000261238 -0.000265964 15 1 0.000046182 -0.000183544 -0.000226328 16 6 0.001933690 -0.000272672 0.001341227 17 8 -0.001037550 -0.000845121 -0.001091674 18 6 -0.000235074 -0.002064210 0.000007053 19 6 -0.000273712 0.000909051 -0.000058465 20 1 0.000395988 -0.000005991 0.000266802 21 1 0.000014810 -0.000003689 0.000166867 22 1 -0.000070229 0.000063770 -0.000376703 23 1 0.000148206 0.000276472 -0.000090660 24 1 -0.000708800 0.000488188 0.000121723 25 1 -0.000314279 0.000640757 0.000437554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702597 RMS 0.000894358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003584475 RMS 0.000541042 Search for a local minimum. Step number 74 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 DE= -7.48D-05 DEPred=-1.93D-04 R= 3.87D-01 Trust test= 3.87D-01 RLast= 1.28D-01 DXMaxT set to 3.27D-01 ITU= 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 ITU= -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 ITU= -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 ITU= 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00416 0.00552 0.00618 0.00923 Eigenvalues --- 0.01417 0.01588 0.01676 0.01856 0.01979 Eigenvalues --- 0.02249 0.02369 0.02777 0.03287 0.03862 Eigenvalues --- 0.04151 0.04594 0.05330 0.05583 0.05749 Eigenvalues --- 0.06812 0.08811 0.09947 0.10205 0.10515 Eigenvalues --- 0.10869 0.12061 0.12827 0.14531 0.15548 Eigenvalues --- 0.15871 0.15986 0.16088 0.16176 0.16598 Eigenvalues --- 0.17166 0.17439 0.17804 0.20731 0.21573 Eigenvalues --- 0.23829 0.25782 0.27412 0.30134 0.31086 Eigenvalues --- 0.32024 0.33386 0.34361 0.34534 0.34719 Eigenvalues --- 0.34793 0.34864 0.35019 0.35087 0.35569 Eigenvalues --- 0.35720 0.35862 0.36067 0.36643 0.37760 Eigenvalues --- 0.38676 0.40772 0.41932 0.48156 0.50008 Eigenvalues --- 0.50772 0.54049 0.78800 1.15857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 RFO step: Lambda=-1.98553769D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48384 0.18849 0.40958 -0.08192 Iteration 1 RMS(Cart)= 0.01543678 RMS(Int)= 0.00013498 Iteration 2 RMS(Cart)= 0.00024077 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55408 -0.00358 -0.00263 -0.00353 -0.00615 2.54793 R2 2.77169 0.00093 0.00234 0.00125 0.00360 2.77529 R3 4.70847 0.00122 0.01002 0.00564 0.01567 4.72414 R4 2.04611 0.00041 0.00029 0.00032 0.00061 2.04672 R5 2.69615 0.00141 0.00149 0.00133 0.00282 2.69897 R6 2.04473 -0.00027 0.00009 -0.00049 -0.00040 2.04433 R7 2.69826 -0.00019 -0.00079 -0.00033 -0.00113 2.69714 R8 2.45665 0.00140 0.00158 -0.00020 0.00137 2.45802 R9 2.55665 -0.00063 0.00010 0.00011 0.00020 2.55684 R10 2.03986 0.00019 0.00009 0.00111 0.00119 2.04105 R11 2.77049 0.00028 0.00233 -0.00025 0.00207 2.77256 R12 2.04748 0.00017 -0.00010 0.00037 0.00027 2.04774 R13 2.05995 0.00052 -0.00049 0.00057 0.00008 2.06003 R14 2.74441 0.00078 0.00175 0.00070 0.00245 2.74686 R15 2.04921 0.00003 0.00000 -0.00011 -0.00011 2.04910 R16 2.05657 0.00019 -0.00055 0.00058 0.00004 2.05661 R17 2.05673 0.00006 0.00000 -0.00023 -0.00022 2.05651 R18 2.24638 -0.00018 0.00005 -0.00038 -0.00033 2.24605 R19 2.83690 0.00025 0.00102 -0.00124 -0.00022 2.83668 R20 2.88214 -0.00081 -0.00190 -0.00024 -0.00214 2.88000 R21 2.07137 0.00020 -0.00023 0.00084 0.00061 2.07198 R22 2.07472 -0.00071 -0.00111 -0.00075 -0.00186 2.07286 R23 2.05927 0.00027 0.00027 0.00083 0.00110 2.06037 R24 2.06038 0.00005 -0.00002 0.00011 0.00009 2.06046 R25 2.05982 0.00038 0.00064 0.00008 0.00072 2.06054 A1 2.12335 -0.00014 -0.00472 0.00056 -0.00418 2.11916 A2 2.13546 -0.00036 -0.02225 0.00321 -0.01900 2.11647 A3 2.10292 -0.00033 0.00034 -0.00321 -0.00290 2.10002 A4 0.69940 -0.00017 -0.00072 -0.00153 -0.00237 0.69703 A5 2.05482 0.00046 0.00392 0.00277 0.00677 2.06159 A6 1.75113 0.00059 0.01666 0.00171 0.01832 1.76945 A7 2.08582 0.00022 0.00258 0.00028 0.00292 2.08874 A8 2.13688 -0.00021 -0.00089 -0.00027 -0.00117 2.13571 A9 2.06045 -0.00001 -0.00171 0.00000 -0.00172 2.05873 A10 2.11079 0.00019 0.00016 -0.00018 -0.00001 2.11078 A11 2.00945 0.00024 -0.00024 0.00009 -0.00016 2.00928 A12 2.16278 -0.00044 -0.00004 0.00002 -0.00003 2.16275 A13 2.07820 -0.00029 -0.00171 -0.00035 -0.00204 2.07616 A14 2.09864 0.00019 0.00190 -0.00036 0.00154 2.10018 A15 2.10612 0.00010 -0.00012 0.00062 0.00051 2.10663 A16 2.12824 -0.00039 -0.00037 0.00048 0.00013 2.12837 A17 2.09603 -0.00038 -0.00085 -0.00131 -0.00217 2.09386 A18 2.05614 0.00079 0.00115 0.00136 0.00250 2.05864 A19 2.01269 0.00039 0.00052 -0.00067 -0.00008 2.01261 A20 1.96671 -0.00039 0.00253 -0.00047 0.00207 1.96877 A21 1.95973 -0.00007 0.00305 -0.00241 0.00063 1.96036 A22 2.12499 0.00019 -0.00098 0.00056 -0.00042 2.12457 A23 1.82588 0.00019 -0.00020 0.00025 0.00005 1.82593 A24 1.91309 0.00035 0.00084 0.00110 0.00195 1.91503 A25 1.92257 -0.00068 -0.00313 -0.00117 -0.00430 1.91827 A26 1.92854 -0.00011 0.00047 -0.00014 0.00033 1.92887 A27 1.92657 0.00008 0.00094 -0.00045 0.00049 1.92706 A28 1.94373 0.00016 0.00097 0.00040 0.00137 1.94510 A29 1.71536 0.00197 0.00317 0.00549 0.00868 1.72404 A30 2.21260 -0.00088 -0.00774 -0.00244 -0.01017 2.20243 A31 2.22617 -0.00141 -0.00238 -0.00412 -0.00649 2.21967 A32 1.98847 0.00008 0.00149 -0.00133 0.00016 1.98863 A33 1.86808 -0.00020 -0.00122 -0.00429 -0.00551 1.86257 A34 1.85636 0.00009 0.00165 0.00432 0.00597 1.86233 A35 1.95251 0.00007 -0.00161 0.00385 0.00224 1.95475 A36 1.94936 0.00015 0.00146 0.00120 0.00265 1.95201 A37 1.83975 -0.00022 -0.00200 -0.00414 -0.00614 1.83361 A38 1.94515 -0.00058 -0.00041 -0.00277 -0.00318 1.94197 A39 1.94075 0.00006 -0.00122 0.00215 0.00093 1.94168 A40 1.91107 -0.00001 0.00109 -0.00153 -0.00044 1.91063 A41 1.88754 0.00018 -0.00049 -0.00015 -0.00064 1.88690 A42 1.88920 0.00029 -0.00022 0.00182 0.00160 1.89080 A43 1.88850 0.00009 0.00130 0.00059 0.00189 1.89039 D1 0.05112 0.00030 0.01597 0.00250 0.01846 0.06958 D2 -3.08063 0.00017 0.00416 0.00117 0.00532 -3.07531 D3 0.88284 -0.00004 0.00775 0.00164 0.00944 0.89228 D4 -2.24890 -0.00017 -0.00406 0.00031 -0.00370 -2.25260 D5 3.12155 0.00011 0.00906 0.00451 0.01356 3.13511 D6 -0.01019 -0.00002 -0.00275 0.00318 0.00042 -0.00977 D7 -0.21408 -0.00030 -0.02020 -0.00113 -0.02133 -0.23542 D8 -2.49564 -0.00020 -0.02772 0.00351 -0.02422 -2.51986 D9 -2.03098 0.00018 0.01038 -0.00513 0.00526 -2.02572 D10 1.97065 0.00028 0.00285 -0.00048 0.00237 1.97302 D11 2.99678 -0.00009 -0.01332 -0.00286 -0.01616 2.98062 D12 0.71522 0.00001 -0.02084 0.00178 -0.01906 0.69617 D13 0.48716 0.00040 -0.00851 -0.00457 -0.01308 0.47409 D14 3.12894 -0.00041 -0.02035 -0.00722 -0.02756 3.10138 D15 2.27171 0.00050 0.00761 -0.00774 -0.00008 2.27163 D16 -1.36970 -0.00031 -0.00423 -0.01039 -0.01456 -1.38426 D17 -1.89610 0.00057 -0.00654 -0.00463 -0.01122 -1.90732 D18 0.74567 -0.00024 -0.01838 -0.00728 -0.02570 0.71997 D19 0.10594 -0.00001 0.00072 -0.00142 -0.00068 0.10526 D20 -3.05484 -0.00038 -0.00436 -0.00536 -0.00970 -3.06454 D21 -3.04507 0.00011 0.01201 -0.00015 0.01188 -3.03318 D22 0.07734 -0.00026 0.00693 -0.00408 0.00286 0.08020 D23 -0.08327 -0.00028 -0.01254 -0.00100 -0.01353 -0.09680 D24 3.03575 -0.00031 -0.00783 -0.00546 -0.01330 3.02246 D25 3.07926 0.00012 -0.00700 0.00329 -0.00369 3.07557 D26 -0.08490 0.00009 -0.00228 -0.00117 -0.00345 -0.08835 D27 3.10313 0.00032 0.02069 0.00357 0.02426 3.12739 D28 -0.05830 -0.00005 0.01544 -0.00050 0.01494 -0.04336 D29 -0.09599 0.00037 0.00758 0.00233 0.00990 -0.08609 D30 3.12720 -0.00007 0.00851 -0.00562 0.00289 3.13009 D31 3.06828 0.00040 0.00283 0.00682 0.00965 3.07792 D32 0.00828 -0.00004 0.00376 -0.00112 0.00263 0.01091 D33 0.23783 -0.00006 0.00840 -0.00141 0.00698 0.24480 D34 2.52273 -0.00032 0.01567 -0.00511 0.01054 2.53327 D35 -2.98358 0.00031 0.00741 0.00624 0.01365 -2.96993 D36 -0.69868 0.00006 0.01468 0.00255 0.01722 -0.68146 D37 -3.08851 -0.00018 -0.00258 -0.00438 -0.00695 -3.09546 D38 -1.02039 -0.00003 -0.00173 -0.00386 -0.00559 -1.02598 D39 1.12419 -0.00005 -0.00202 -0.00340 -0.00542 1.11876 D40 -2.49682 0.00017 -0.00032 0.00436 0.00405 -2.49277 D41 -0.32897 0.00016 -0.00229 0.00522 0.00294 -0.32604 D42 1.63117 -0.00013 -0.00436 0.00056 -0.00380 1.62736 D43 0.00352 0.00009 -0.01467 0.00371 -0.01097 -0.00745 D44 2.17136 0.00008 -0.01665 0.00457 -0.01208 2.15928 D45 -2.15168 -0.00022 -0.01872 -0.00009 -0.01882 -2.17050 D46 -1.03071 -0.00013 -0.00804 0.00214 -0.00590 -1.03661 D47 1.07679 -0.00026 -0.00977 0.00152 -0.00825 1.06854 D48 -3.12037 -0.00012 -0.00822 0.00262 -0.00560 -3.12597 D49 3.13077 0.00002 -0.00630 0.00585 -0.00045 3.13032 D50 -1.04492 -0.00011 -0.00803 0.00523 -0.00280 -1.04772 D51 1.04111 0.00004 -0.00648 0.00633 -0.00015 1.04096 D52 1.07318 0.00016 -0.00367 0.00774 0.00407 1.07725 D53 -3.10251 0.00002 -0.00541 0.00713 0.00172 -3.10079 D54 -1.01648 0.00017 -0.00385 0.00822 0.00437 -1.01212 Item Value Threshold Converged? Maximum Force 0.003584 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.052902 0.001800 NO RMS Displacement 0.015559 0.001200 NO Predicted change in Energy=-9.990533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098422 0.996137 0.195352 2 6 0 0.237410 1.117605 1.495505 3 6 0 1.344730 0.377980 2.011885 4 6 0 2.181236 -0.390163 1.147423 5 6 0 1.846173 -0.502295 -0.158652 6 6 0 0.595753 0.051841 -0.689673 7 1 0 0.709182 0.430369 -1.705653 8 1 0 2.475268 -1.072634 -0.831841 9 1 0 3.078079 -0.855939 1.528593 10 8 0 1.535256 0.491629 3.293556 11 6 0 2.610393 -0.213096 3.972031 12 1 0 2.484470 0.038524 5.019227 13 1 0 2.499329 -1.285182 3.821326 14 1 0 3.573040 0.142067 3.609431 15 1 0 -0.302177 1.763583 2.175123 16 6 0 -0.433638 -1.248027 -0.853882 17 8 0 -0.757863 -1.854836 0.115312 18 6 0 -0.853837 -1.510089 -2.270948 19 6 0 -1.791420 -2.701320 -2.427738 20 1 0 -1.328747 -3.619257 -2.064315 21 1 0 -2.719915 -2.548621 -1.876879 22 1 0 -2.036433 -2.834737 -3.481833 23 1 0 -1.303207 -0.581914 -2.643444 24 1 0 0.066397 -1.635437 -2.854614 25 1 0 -0.939885 1.547517 -0.205862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348308 0.000000 3 C 2.400958 1.428234 0.000000 4 C 2.832862 2.484549 1.427264 0.000000 5 C 2.480336 2.819296 2.395321 1.353024 0.000000 6 C 1.468619 2.457491 2.822366 2.466586 1.467174 7 H 2.141527 3.307911 3.771837 3.313647 2.134437 8 H 3.458153 3.901499 3.386617 2.114168 1.083619 9 H 3.911250 3.459099 2.181885 1.080076 2.118833 10 O 3.538687 2.304179 1.300729 2.408472 3.605870 11 C 4.802419 3.678994 2.406957 2.862506 4.210726 12 H 5.555009 4.316284 3.233936 3.907249 5.245030 13 H 5.010032 4.037215 2.715379 2.837605 4.108497 14 H 5.085765 4.067774 2.751939 2.877824 4.194726 15 H 2.133069 1.081815 2.158436 3.444145 3.898220 16 C 2.499907 3.400903 3.744211 3.402752 2.497398 17 O 2.927339 3.425041 3.606017 3.442212 2.947104 18 C 3.596451 4.720356 5.171185 4.706502 3.573163 19 C 4.839218 5.838850 6.247221 5.822818 4.818354 20 H 5.284095 6.128868 6.304030 5.749981 4.840156 21 H 4.871517 5.793096 6.341042 6.150335 5.290454 22 H 5.652713 6.750204 7.206577 6.722699 5.617690 23 H 3.464176 4.732100 5.441053 5.152551 4.012371 24 H 4.031705 5.150925 5.419483 4.694630 3.423423 25 H 1.083075 2.113173 3.392004 3.915020 3.459202 6 7 8 9 10 6 C 0.000000 7 H 1.090122 0.000000 8 H 2.194820 2.478231 0.000000 9 H 3.450610 4.210298 2.445810 0.000000 10 O 4.116090 5.067371 4.511036 2.703948 0.000000 11 C 5.085317 6.022022 4.882033 2.569506 1.453577 12 H 6.013233 6.966290 5.955649 3.651980 2.020953 13 H 5.075465 6.057660 4.658080 2.403294 2.089267 14 H 5.230170 6.044413 4.733445 2.360273 2.091538 15 H 3.455922 4.226196 4.979976 4.325046 2.498984 16 C 1.666214 2.201946 2.914273 4.261699 4.909602 17 O 2.472993 3.269601 3.458623 4.208279 4.567881 18 C 2.653557 2.554988 3.653127 5.506758 6.377958 19 C 4.037246 4.072087 4.837782 6.539878 7.348122 20 H 4.366956 4.547666 4.740761 6.321790 7.335440 21 H 4.377843 4.545592 5.500961 6.933913 7.354115 22 H 4.801759 4.621053 5.521133 7.428206 8.350304 23 H 2.797305 2.440057 4.218956 6.056125 6.667634 24 H 2.795371 2.449661 3.195469 5.374975 6.669480 25 H 2.197567 2.493354 4.349749 4.992892 4.414426 11 12 13 14 15 11 C 0.000000 12 H 1.084338 0.000000 13 H 1.088309 1.785326 0.000000 14 H 1.088259 1.784160 1.798553 0.000000 15 H 3.952114 4.339372 4.455714 4.438903 0.000000 16 C 5.798848 6.683111 5.519170 6.156865 4.273400 17 O 5.377243 6.176238 4.966724 5.912124 4.188488 18 C 7.256574 8.166342 6.957737 7.543587 5.548766 19 C 8.156240 9.013726 7.711470 8.562108 6.583277 20 H 7.972216 8.837225 7.398840 8.388472 6.928322 21 H 8.250855 9.018604 7.829836 8.771584 6.392127 22 H 9.166574 10.047995 8.735581 9.519116 7.493553 23 H 7.695245 8.570179 7.533068 7.962436 5.451790 24 H 7.422806 8.405153 7.114071 7.565709 6.081731 25 H 5.758387 6.426883 6.005882 6.074393 2.474358 16 17 18 19 20 16 C 0.000000 17 O 1.188559 0.000000 18 C 1.501106 2.412943 0.000000 19 C 2.536268 2.872608 1.524033 0.000000 20 H 2.808754 2.861794 2.171825 1.090299 0.000000 21 H 2.822256 2.880939 2.171655 1.090351 1.765430 22 H 3.463051 3.941370 2.149294 1.090389 1.767951 23 H 2.098187 3.086821 1.096447 2.185580 3.092167 24 H 2.098345 3.089984 1.096909 2.183990 2.550792 25 H 2.913980 3.422321 3.690655 4.869749 5.504599 21 22 23 24 25 21 H 0.000000 22 H 1.767735 0.000000 23 H 2.542168 2.513110 0.000000 24 H 3.090858 2.500723 1.740781 0.000000 25 H 4.768558 5.580192 3.257036 4.261418 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.021701 1.652877 0.048280 2 6 0 1.224238 1.420814 0.508409 3 6 0 1.938492 0.266519 0.064228 4 6 0 1.406333 -0.578223 -0.955722 5 6 0 0.159212 -0.336775 -1.421625 6 6 0 -0.700900 0.698338 -0.837376 7 1 0 -1.326743 1.186791 -1.584438 8 1 0 -0.256917 -0.961240 -2.203361 9 1 0 2.000355 -1.383708 -1.361797 10 8 0 3.094530 0.080555 0.630701 11 6 0 3.933851 -1.058938 0.299071 12 1 0 4.791600 -0.967451 0.956098 13 1 0 3.395409 -1.982871 0.501171 14 1 0 4.245139 -0.999388 -0.742015 15 1 0 1.715759 2.083064 1.208519 16 6 0 -1.785460 -0.116882 0.129792 17 8 0 -1.379384 -0.735007 1.060220 18 6 0 -3.214348 0.035130 -0.304364 19 6 0 -4.210413 -0.712840 0.573743 20 1 0 -4.000218 -1.782600 0.587315 21 1 0 -4.182610 -0.348878 1.601178 22 1 0 -5.218772 -0.566307 0.185558 23 1 0 -3.421678 1.111341 -0.335665 24 1 0 -3.263191 -0.295001 -1.349274 25 1 0 -0.575110 2.521746 0.382732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3138974 0.4689242 0.4566748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.2352042477 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.75D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999943 -0.010635 0.000084 -0.000404 Ang= -1.22 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= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 273 254. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1911 130. Error on total polarization charges = 0.01635 SCF Done: E(RB3LYP) = -539.277883851 A.U. after 10 cycles NFock= 10 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 0.000241627 0.000682524 0.000089034 2 6 -0.000579797 0.000420424 -0.000245198 3 6 0.000113729 -0.000377875 -0.000311540 4 6 0.000136088 0.000052723 -0.000354773 5 6 -0.000374735 -0.000085268 -0.000094013 6 6 0.000160775 -0.001161917 0.000378036 7 1 0.000150883 0.000355512 -0.000086911 8 1 0.000246916 0.000038753 0.000125054 9 1 -0.000119222 0.000115587 -0.000089287 10 8 0.000275770 0.000209370 0.000287515 11 6 -0.000023794 -0.000063828 0.000075494 12 1 0.000049438 -0.000036749 0.000057367 13 1 -0.000009543 -0.000142168 0.000042556 14 1 -0.000080319 -0.000002274 -0.000064622 15 1 0.000021547 -0.000094538 0.000001610 16 6 0.000078116 0.000090580 0.001082759 17 8 0.000138582 -0.000132180 -0.000448886 18 6 0.000175045 -0.000608774 -0.000270024 19 6 -0.000060472 0.000325651 -0.000048881 20 1 0.000038674 0.000133880 -0.000026917 21 1 0.000024986 0.000044335 0.000027377 22 1 -0.000095544 -0.000026687 -0.000060992 23 1 -0.000209420 0.000148526 -0.000132529 24 1 -0.000210309 0.000074788 0.000115623 25 1 -0.000089023 0.000039605 -0.000047852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161917 RMS 0.000280941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645467 RMS 0.000166245 Search for a local minimum. Step number 75 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 DE= -1.01D-04 DEPred=-9.99D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 5.4971D-01 2.8528D-01 Trust test= 1.01D+00 RLast= 9.51D-02 DXMaxT set to 3.27D-01 ITU= 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 ITU= -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 ITU= -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00212 0.00383 0.00564 0.00642 0.01000 Eigenvalues --- 0.01420 0.01571 0.01681 0.01886 0.02005 Eigenvalues --- 0.02287 0.02314 0.02685 0.03314 0.03929 Eigenvalues --- 0.04199 0.04707 0.05336 0.05587 0.05771 Eigenvalues --- 0.06761 0.08872 0.09954 0.10199 0.10515 Eigenvalues --- 0.10907 0.12149 0.12848 0.14693 0.15516 Eigenvalues --- 0.15799 0.15993 0.16090 0.16175 0.16594 Eigenvalues --- 0.17159 0.17456 0.17881 0.20709 0.21571 Eigenvalues --- 0.23859 0.25533 0.27157 0.29724 0.31180 Eigenvalues --- 0.32258 0.33531 0.34344 0.34457 0.34720 Eigenvalues --- 0.34788 0.34898 0.35021 0.35112 0.35519 Eigenvalues --- 0.35649 0.35853 0.36192 0.36718 0.37718 Eigenvalues --- 0.38949 0.41855 0.42342 0.46598 0.48497 Eigenvalues --- 0.50082 0.53874 0.77481 1.15380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 RFO step: Lambda=-3.50350863D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22193 -0.17923 -0.19483 0.16776 -0.01563 Iteration 1 RMS(Cart)= 0.01333772 RMS(Int)= 0.00010808 Iteration 2 RMS(Cart)= 0.00013295 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54793 -0.00025 -0.00091 0.00044 -0.00047 2.54747 R2 2.77529 0.00051 0.00097 0.00054 0.00152 2.77681 R3 4.72414 -0.00003 -0.00283 -0.00006 -0.00290 4.72124 R4 2.04672 0.00012 0.00003 0.00031 0.00034 2.04706 R5 2.69897 0.00042 0.00070 0.00051 0.00121 2.70018 R6 2.04433 -0.00006 -0.00005 -0.00012 -0.00017 2.04417 R7 2.69714 0.00005 -0.00032 0.00040 0.00008 2.69722 R8 2.45802 0.00044 0.00194 -0.00089 0.00106 2.45908 R9 2.55684 -0.00036 -0.00046 -0.00020 -0.00067 2.55618 R10 2.04105 -0.00019 0.00002 -0.00042 -0.00040 2.04065 R11 2.77256 -0.00032 -0.00008 -0.00065 -0.00072 2.77183 R12 2.04774 0.00004 -0.00007 0.00015 0.00007 2.04782 R13 2.06003 0.00022 0.00024 0.00053 0.00078 2.06081 R14 2.74686 0.00007 0.00077 -0.00056 0.00021 2.74707 R15 2.04910 0.00005 -0.00003 0.00032 0.00029 2.04940 R16 2.05661 0.00012 -0.00002 0.00062 0.00060 2.05720 R17 2.05651 -0.00006 0.00002 -0.00027 -0.00025 2.05626 R18 2.24605 -0.00034 -0.00061 0.00057 -0.00004 2.24601 R19 2.83668 0.00047 -0.00043 0.00168 0.00125 2.83793 R20 2.88000 -0.00031 -0.00015 0.00027 0.00012 2.88012 R21 2.07198 0.00025 -0.00010 0.00131 0.00121 2.07320 R22 2.07286 -0.00023 -0.00018 -0.00091 -0.00109 2.07177 R23 2.06037 -0.00008 0.00028 -0.00014 0.00014 2.06050 R24 2.06046 -0.00003 -0.00018 0.00006 -0.00012 2.06035 R25 2.06054 0.00009 -0.00002 0.00020 0.00018 2.06072 A1 2.11916 -0.00001 -0.00210 0.00254 0.00040 2.11957 A2 2.11647 -0.00001 -0.00792 0.00529 -0.00261 2.11386 A3 2.10002 -0.00001 0.00089 -0.00063 0.00025 2.10026 A4 0.69703 -0.00008 0.00371 -0.00429 -0.00061 0.69643 A5 2.06159 0.00001 0.00129 -0.00237 -0.00106 2.06053 A6 1.76945 0.00002 0.00477 -0.00591 -0.00117 1.76828 A7 2.08874 -0.00025 0.00068 -0.00226 -0.00158 2.08717 A8 2.13571 0.00015 -0.00028 0.00172 0.00144 2.13715 A9 2.05873 0.00009 -0.00041 0.00054 0.00014 2.05886 A10 2.11078 0.00004 0.00026 -0.00009 0.00016 2.11094 A11 2.00928 0.00006 0.00053 -0.00054 -0.00001 2.00928 A12 2.16275 -0.00010 -0.00084 0.00063 -0.00020 2.16254 A13 2.07616 0.00016 -0.00030 0.00070 0.00039 2.07655 A14 2.10018 -0.00008 0.00089 -0.00163 -0.00074 2.09944 A15 2.10663 -0.00008 -0.00060 0.00094 0.00034 2.10697 A16 2.12837 -0.00010 -0.00071 0.00029 -0.00043 2.12794 A17 2.09386 -0.00020 -0.00042 -0.00060 -0.00102 2.09284 A18 2.05864 0.00031 0.00128 0.00058 0.00185 2.06049 A19 2.01261 0.00013 0.00130 -0.00194 -0.00063 2.01198 A20 1.96877 -0.00024 0.00014 -0.00304 -0.00290 1.96587 A21 1.96036 -0.00005 0.00113 -0.00240 -0.00127 1.95909 A22 2.12457 0.00003 -0.00116 0.00084 -0.00032 2.12425 A23 1.82593 0.00010 0.00019 0.00117 0.00136 1.82729 A24 1.91503 0.00007 0.00040 0.00018 0.00058 1.91561 A25 1.91827 -0.00016 -0.00157 0.00055 -0.00102 1.91725 A26 1.92887 -0.00006 0.00035 -0.00081 -0.00046 1.92841 A27 1.92706 0.00002 0.00038 -0.00056 -0.00019 1.92687 A28 1.94510 0.00003 0.00024 -0.00043 -0.00019 1.94492 A29 1.72404 0.00065 0.00327 0.00400 0.00723 1.73128 A30 2.20243 -0.00064 -0.00488 -0.00420 -0.00910 2.19334 A31 2.21967 -0.00008 0.00110 -0.00233 -0.00124 2.21843 A32 1.98863 0.00016 -0.00023 0.00097 0.00073 1.98937 A33 1.86257 0.00001 -0.00126 -0.00029 -0.00155 1.86102 A34 1.86233 -0.00005 0.00062 0.00250 0.00310 1.86543 A35 1.95475 -0.00020 -0.00028 -0.00273 -0.00301 1.95174 A36 1.95201 0.00004 0.00073 0.00140 0.00212 1.95413 A37 1.83361 0.00003 0.00044 -0.00193 -0.00149 1.83212 A38 1.94197 -0.00017 0.00012 -0.00046 -0.00034 1.94163 A39 1.94168 -0.00004 -0.00118 0.00043 -0.00075 1.94092 A40 1.91063 0.00012 0.00068 0.00038 0.00106 1.91169 A41 1.88690 0.00008 -0.00032 0.00009 -0.00023 1.88667 A42 1.89080 0.00002 0.00013 0.00000 0.00014 1.89093 A43 1.89039 -0.00001 0.00060 -0.00046 0.00015 1.89054 D1 0.06958 0.00007 0.00332 0.00207 0.00540 0.07498 D2 -3.07531 0.00010 -0.00023 0.00468 0.00445 -3.07086 D3 0.89228 -0.00004 0.00505 -0.00099 0.00406 0.89634 D4 -2.25260 -0.00001 0.00149 0.00162 0.00312 -2.24949 D5 3.13511 -0.00003 0.00449 -0.00530 -0.00081 3.13430 D6 -0.00977 -0.00001 0.00094 -0.00269 -0.00175 -0.01153 D7 -0.23542 -0.00014 -0.00477 -0.00352 -0.00829 -0.24370 D8 -2.51986 0.00004 -0.00785 0.00489 -0.00296 -2.52282 D9 -2.02572 -0.00010 0.00420 -0.00766 -0.00346 -2.02918 D10 1.97302 0.00008 0.00113 0.00074 0.00187 1.97489 D11 2.98062 -0.00004 -0.00592 0.00363 -0.00227 2.97834 D12 0.69617 0.00014 -0.00899 0.01204 0.00305 0.69922 D13 0.47409 -0.00003 -0.01476 -0.00190 -0.01666 0.45743 D14 3.10138 -0.00009 -0.01469 -0.00633 -0.02104 3.08034 D15 2.27163 -0.00006 -0.00836 -0.00507 -0.01339 2.25824 D16 -1.38426 -0.00011 -0.00829 -0.00951 -0.01778 -1.40204 D17 -1.90732 -0.00002 -0.01392 0.00059 -0.01334 -1.92066 D18 0.71997 -0.00008 -0.01385 -0.00385 -0.01773 0.70225 D19 0.10526 0.00002 0.00071 0.00163 0.00234 0.10760 D20 -3.06454 -0.00003 -0.00129 0.00174 0.00046 -3.06409 D21 -3.03318 -0.00001 0.00411 -0.00087 0.00324 -3.02994 D22 0.08020 -0.00005 0.00211 -0.00075 0.00136 0.08155 D23 -0.09680 -0.00010 -0.00338 -0.00362 -0.00700 -0.10380 D24 3.02246 -0.00010 -0.00390 -0.00328 -0.00719 3.01527 D25 3.07557 -0.00005 -0.00123 -0.00372 -0.00495 3.07063 D26 -0.08835 -0.00006 -0.00175 -0.00338 -0.00513 -0.09349 D27 3.12739 -0.00019 0.00976 -0.00719 0.00257 3.12996 D28 -0.04336 -0.00023 0.00772 -0.00708 0.00063 -0.04273 D29 -0.08609 0.00003 0.00195 0.00173 0.00367 -0.08242 D30 3.13009 -0.00009 -0.00045 -0.00274 -0.00318 3.12691 D31 3.07792 0.00004 0.00246 0.00142 0.00387 3.08180 D32 0.01091 -0.00008 0.00006 -0.00304 -0.00298 0.00794 D33 0.24480 0.00007 0.00216 0.00131 0.00347 0.24828 D34 2.53327 -0.00020 0.00475 -0.00736 -0.00262 2.53065 D35 -2.96993 0.00017 0.00443 0.00565 0.01008 -2.95984 D36 -0.68146 -0.00010 0.00702 -0.00303 0.00399 -0.67747 D37 -3.09546 -0.00005 -0.00231 -0.00532 -0.00763 -3.10310 D38 -1.02598 -0.00003 -0.00161 -0.00553 -0.00714 -1.03311 D39 1.11876 -0.00006 -0.00208 -0.00558 -0.00766 1.11110 D40 -2.49277 0.00008 -0.00413 0.00485 0.00071 -2.49206 D41 -0.32604 -0.00006 -0.00557 0.00178 -0.00380 -0.32984 D42 1.62736 -0.00004 -0.00536 0.00057 -0.00480 1.62257 D43 -0.00745 0.00013 -0.00430 0.00063 -0.00366 -0.01111 D44 2.15928 -0.00001 -0.00575 -0.00243 -0.00817 2.15112 D45 -2.17050 0.00001 -0.00553 -0.00364 -0.00917 -2.17967 D46 -1.03661 -0.00004 -0.00346 -0.00471 -0.00817 -1.04478 D47 1.06854 -0.00008 -0.00459 -0.00462 -0.00921 1.05932 D48 -3.12597 -0.00004 -0.00415 -0.00467 -0.00882 -3.13479 D49 3.13032 -0.00002 -0.00141 -0.00297 -0.00438 3.12595 D50 -1.04772 -0.00006 -0.00254 -0.00287 -0.00542 -1.05314 D51 1.04096 -0.00002 -0.00209 -0.00293 -0.00502 1.03594 D52 1.07725 0.00004 -0.00226 0.00036 -0.00191 1.07534 D53 -3.10079 0.00001 -0.00340 0.00045 -0.00295 -3.10374 D54 -1.01212 0.00005 -0.00295 0.00040 -0.00255 -1.01467 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.047016 0.001800 NO RMS Displacement 0.013365 0.001200 NO Predicted change in Energy=-1.751584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091457 0.993182 0.187432 2 6 0 0.236655 1.115340 1.489234 3 6 0 1.343102 0.376417 2.010238 4 6 0 2.186387 -0.387682 1.148713 5 6 0 1.855336 -0.504250 -0.157632 6 6 0 0.604915 0.044819 -0.692838 7 1 0 0.721685 0.423331 -1.708887 8 1 0 2.492038 -1.069424 -0.828081 9 1 0 3.085153 -0.846557 1.533107 10 8 0 1.527412 0.488860 3.293490 11 6 0 2.602502 -0.212837 3.975405 12 1 0 2.476988 0.042008 5.022031 13 1 0 2.492740 -1.285931 3.828680 14 1 0 3.564587 0.141949 3.611351 15 1 0 -0.306387 1.760658 2.166582 16 6 0 -0.423750 -1.252882 -0.854993 17 8 0 -0.736819 -1.867143 0.113149 18 6 0 -0.861099 -1.505875 -2.269217 19 6 0 -1.796066 -2.699450 -2.424384 20 1 0 -1.322184 -3.619761 -2.081785 21 1 0 -2.714021 -2.558240 -1.853289 22 1 0 -2.061313 -2.820609 -3.475155 23 1 0 -1.322939 -0.576877 -2.625966 24 1 0 0.049793 -1.617841 -2.868957 25 1 0 -0.932091 1.542502 -0.218800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348061 0.000000 3 C 2.400205 1.428873 0.000000 4 C 2.831859 2.485254 1.427306 0.000000 5 C 2.480197 2.820526 2.395333 1.352671 0.000000 6 C 1.469422 2.458265 2.821613 2.465649 1.466791 7 H 2.140550 3.307885 3.770975 3.311944 2.133533 8 H 3.458332 3.902550 3.386232 2.113270 1.083658 9 H 3.909774 3.459032 2.181298 1.079863 2.118542 10 O 3.538740 2.305184 1.301288 2.408868 3.606112 11 C 4.802149 3.679991 2.407320 2.862500 4.210127 12 H 5.556526 4.318771 3.235494 3.907898 5.245355 13 H 5.013095 4.040919 2.718786 2.843048 4.111933 14 H 5.080795 4.065219 2.748369 2.871329 4.188596 15 H 2.133600 1.081726 2.159023 3.444611 3.899336 16 C 2.498374 3.397059 3.739777 3.402385 2.498199 17 O 2.933168 3.425853 3.599804 3.436035 2.941100 18 C 3.587863 4.711877 5.168681 4.713786 3.583443 19 C 4.833509 5.831036 6.243493 5.828484 4.825951 20 H 5.286141 6.132156 6.310138 5.761295 4.848238 21 H 4.863639 5.777035 6.324500 6.143073 5.288966 22 H 5.642684 6.739251 7.204204 6.733665 5.631307 23 H 3.449180 4.714955 5.432397 5.157458 4.024846 24 H 4.022301 5.147720 5.427362 4.713810 3.442580 25 H 1.083255 2.113247 3.391883 3.914155 3.458711 6 7 8 9 10 6 C 0.000000 7 H 1.090533 0.000000 8 H 2.195692 2.477557 0.000000 9 H 3.449777 4.208220 2.444722 0.000000 10 O 4.115700 5.067274 4.510666 2.703487 0.000000 11 C 5.084214 6.021075 4.880514 2.568924 1.453687 12 H 6.013683 6.966473 5.954772 3.651301 2.022182 13 H 5.077293 6.059939 4.661792 2.411153 2.090016 14 H 5.224475 6.038725 4.725076 2.350765 2.090805 15 H 3.457001 4.226658 4.980819 4.324511 2.500042 16 C 1.663874 2.202464 2.921678 4.263862 4.904143 17 O 2.470924 3.270064 3.456557 4.203016 4.559832 18 C 2.653077 2.557540 3.675716 5.519535 6.373984 19 C 4.036579 4.074650 4.857263 6.551430 7.341997 20 H 4.367154 4.545663 4.756499 6.338984 7.341291 21 H 4.374688 4.551340 5.510960 6.930220 7.332388 22 H 4.802160 4.624709 5.550374 7.447528 8.345424 23 H 2.800020 2.453964 4.246063 6.066456 6.655844 24 H 2.794297 2.442046 3.229628 5.402449 6.678122 25 H 2.197761 2.491561 4.349487 4.991495 4.415371 11 12 13 14 15 11 C 0.000000 12 H 1.084493 0.000000 13 H 1.088626 1.785428 0.000000 14 H 1.088125 1.784063 1.798591 0.000000 15 H 3.953246 4.342179 4.458630 4.437569 0.000000 16 C 5.794190 6.680600 5.517590 6.148220 4.269088 17 O 5.367012 6.170132 4.957120 5.897115 4.190800 18 C 7.256982 8.167071 6.962827 7.542089 5.536628 19 C 8.154014 9.012417 7.713151 8.558051 6.571809 20 H 7.981218 8.849093 7.411748 8.393020 6.930323 21 H 8.230432 8.998771 7.811140 8.750670 6.372515 22 H 9.168560 10.049523 8.743034 9.520823 7.476428 23 H 7.688934 8.562378 7.531575 7.956679 5.428256 24 H 7.438794 8.421049 7.136981 7.579250 6.074354 25 H 5.758985 6.429588 6.009292 6.070561 2.475711 16 17 18 19 20 16 C 0.000000 17 O 1.188539 0.000000 18 C 1.501769 2.412805 0.000000 19 C 2.537478 2.872944 1.524094 0.000000 20 H 2.813240 2.869156 2.171692 1.090371 0.000000 21 H 2.818846 2.872946 2.171126 1.090290 1.765290 22 H 3.464770 3.941992 2.150192 1.090485 1.768173 23 H 2.098064 3.084003 1.097089 2.183988 3.091162 24 H 2.100831 3.094166 1.096334 2.185113 2.551400 25 H 2.911584 3.431326 3.674486 4.858519 5.501985 21 22 23 24 25 21 H 0.000000 22 H 1.767856 0.000000 23 H 2.541247 2.510110 0.000000 24 H 3.091052 2.504175 1.739841 0.000000 25 H 4.760558 5.560191 3.230940 4.239716 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.025715 1.650805 0.060767 2 6 0 1.218147 1.416278 0.524526 3 6 0 1.935964 0.267790 0.069120 4 6 0 1.410682 -0.563505 -0.965399 5 6 0 0.163618 -0.321997 -1.430400 6 6 0 -0.701540 0.701739 -0.834630 7 1 0 -1.326164 1.198102 -1.578088 8 1 0 -0.244955 -0.935145 -2.225026 9 1 0 2.010580 -1.358653 -1.382490 10 8 0 3.090011 0.075787 0.638909 11 6 0 3.933187 -1.057170 0.294429 12 1 0 4.792009 -0.970651 0.950985 13 1 0 3.398501 -1.985731 0.486763 14 1 0 4.242495 -0.984632 -0.746283 15 1 0 1.706041 2.070919 1.234127 16 6 0 -1.782825 -0.124177 0.123056 17 8 0 -1.374058 -0.764059 1.037433 18 6 0 -3.215130 0.046471 -0.294903 19 6 0 -4.208895 -0.715809 0.573558 20 1 0 -4.010303 -1.787753 0.553371 21 1 0 -4.163252 -0.382364 1.610604 22 1 0 -5.220729 -0.547224 0.203521 23 1 0 -3.416071 1.125001 -0.293998 24 1 0 -3.277268 -0.252344 -1.347897 25 1 0 -0.583464 2.514105 0.402924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3117485 0.4693306 0.4570815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.3017003253 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 -0.006132 0.000100 -0.000327 Ang= -0.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1682 357. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1329 926. Error on total polarization charges = 0.01639 SCF Done: E(RB3LYP) = -539.277896970 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000406799 0.000131200 -0.000106193 2 6 0.000073340 0.000085412 -0.000015800 3 6 -0.000068041 0.000005727 0.000243237 4 6 0.000044904 -0.000006233 -0.000074155 5 6 0.000143016 0.000124383 -0.000088503 6 6 0.000131762 -0.000217202 0.000042219 7 1 0.000099511 0.000057855 0.000070178 8 1 -0.000014729 -0.000110112 0.000109681 9 1 -0.000020515 -0.000070420 -0.000003469 10 8 0.000167912 0.000108772 -0.000213307 11 6 0.000052876 -0.000219910 0.000033987 12 1 -0.000064942 0.000025462 -0.000089552 13 1 -0.000045351 0.000102989 -0.000044536 14 1 0.000007061 -0.000032286 0.000007596 15 1 -0.000001345 -0.000019990 -0.000024876 16 6 0.000084382 -0.000136776 0.000449665 17 8 0.000023662 -0.000268395 -0.000174121 18 6 -0.000439616 0.000070436 -0.000282619 19 6 0.000164739 0.000223434 0.000130952 20 1 -0.000021613 0.000123336 -0.000049355 21 1 -0.000029089 0.000005201 0.000029112 22 1 -0.000002726 0.000021717 -0.000004833 23 1 0.000064126 0.000015512 -0.000006607 24 1 0.000037117 -0.000058002 0.000075782 25 1 0.000020359 0.000037889 -0.000014486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449665 RMS 0.000133884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838147 RMS 0.000122127 Search for a local minimum. Step number 76 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 DE= -1.31D-05 DEPred=-1.75D-05 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 5.4971D-01 1.6885D-01 Trust test= 7.49D-01 RLast= 5.63D-02 DXMaxT set to 3.27D-01 ITU= 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 ITU= -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 ITU= 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00292 0.00571 0.00632 0.00743 Eigenvalues --- 0.01415 0.01664 0.01699 0.01901 0.02059 Eigenvalues --- 0.02208 0.02502 0.02720 0.03490 0.03925 Eigenvalues --- 0.04054 0.04579 0.05370 0.05677 0.05763 Eigenvalues --- 0.06836 0.08885 0.09956 0.10249 0.10503 Eigenvalues --- 0.11195 0.12258 0.12940 0.14745 0.15391 Eigenvalues --- 0.15832 0.15974 0.16093 0.16142 0.16576 Eigenvalues --- 0.17274 0.17760 0.17894 0.21192 0.21758 Eigenvalues --- 0.23783 0.24143 0.26775 0.28966 0.31198 Eigenvalues --- 0.32327 0.33494 0.34390 0.34479 0.34758 Eigenvalues --- 0.34809 0.34928 0.35016 0.35105 0.35511 Eigenvalues --- 0.35794 0.35871 0.36151 0.37179 0.37792 Eigenvalues --- 0.39299 0.41732 0.42273 0.45964 0.49976 Eigenvalues --- 0.50403 0.55559 0.81073 1.15672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 RFO step: Lambda=-4.01052549D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85488 0.36833 -0.41795 -0.44175 -0.38574 RFO-DIIS coefs: 0.02222 Iteration 1 RMS(Cart)= 0.02621875 RMS(Int)= 0.00030744 Iteration 2 RMS(Cart)= 0.00044992 RMS(Int)= 0.00003162 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54747 -0.00002 -0.00351 0.00224 -0.00129 2.54618 R2 2.77681 0.00021 0.00176 0.00004 0.00179 2.77860 R3 4.72124 0.00004 -0.00326 -0.00798 -0.01124 4.71000 R4 2.04706 0.00002 0.00048 -0.00039 0.00008 2.04714 R5 2.70018 0.00003 0.00206 -0.00055 0.00150 2.70168 R6 2.04417 -0.00002 -0.00068 0.00032 -0.00035 2.04381 R7 2.69722 0.00004 -0.00022 0.00043 0.00022 2.69743 R8 2.45908 -0.00028 0.00201 -0.00136 0.00065 2.45973 R9 2.55618 -0.00012 -0.00048 0.00030 -0.00016 2.55602 R10 2.04065 0.00000 0.00078 -0.00061 0.00017 2.04082 R11 2.77183 0.00003 -0.00256 0.00098 -0.00157 2.77026 R12 2.04782 -0.00003 0.00041 -0.00030 0.00011 2.04792 R13 2.06081 -0.00004 0.00157 -0.00047 0.00110 2.06191 R14 2.74707 -0.00006 0.00073 -0.00081 -0.00008 2.74699 R15 2.04940 -0.00007 0.00013 -0.00003 0.00010 2.04950 R16 2.05720 -0.00010 0.00138 -0.00098 0.00041 2.05761 R17 2.05626 -0.00001 -0.00045 0.00011 -0.00034 2.05592 R18 2.24601 -0.00001 -0.00121 0.00094 -0.00026 2.24575 R19 2.83793 0.00010 -0.00116 0.00177 0.00061 2.83854 R20 2.88012 -0.00036 0.00084 -0.00080 0.00004 2.88017 R21 2.07320 -0.00002 0.00200 -0.00096 0.00104 2.07424 R22 2.07177 0.00000 -0.00134 -0.00018 -0.00152 2.07025 R23 2.06050 -0.00011 0.00094 -0.00040 0.00054 2.06104 R24 2.06035 0.00002 -0.00008 -0.00032 -0.00039 2.05996 R25 2.06072 0.00000 -0.00008 -0.00000 -0.00008 2.06063 A1 2.11957 -0.00006 0.00211 -0.00097 0.00112 2.12069 A2 2.11386 0.00006 0.00548 -0.00010 0.00537 2.11923 A3 2.10026 0.00002 -0.00311 0.00303 -0.00003 2.10023 A4 0.69643 0.00005 0.00214 0.00036 0.00257 0.69899 A5 2.06053 0.00005 0.00104 -0.00230 -0.00133 2.05921 A6 1.76828 -0.00004 -0.00440 -0.00439 -0.00874 1.75954 A7 2.08717 -0.00004 -0.00196 0.00060 -0.00142 2.08575 A8 2.13715 -0.00001 0.00134 -0.00059 0.00075 2.13790 A9 2.05886 0.00004 0.00068 -0.00002 0.00067 2.05953 A10 2.11094 0.00007 -0.00005 0.00023 0.00015 2.11109 A11 2.00928 0.00008 0.00079 -0.00062 0.00017 2.00944 A12 2.16254 -0.00015 -0.00084 0.00050 -0.00034 2.16220 A13 2.07655 0.00003 0.00075 0.00012 0.00087 2.07742 A14 2.09944 0.00000 -0.00104 -0.00024 -0.00130 2.09815 A15 2.10697 -0.00003 0.00017 0.00020 0.00036 2.10733 A16 2.12794 -0.00004 -0.00027 -0.00003 -0.00036 2.12758 A17 2.09284 -0.00007 -0.00222 0.00014 -0.00214 2.09070 A18 2.06049 0.00011 0.00350 -0.00038 0.00307 2.06357 A19 2.01198 0.00006 -0.00061 0.00101 0.00035 2.01232 A20 1.96587 0.00000 -0.00309 0.00023 -0.00290 1.96297 A21 1.95909 -0.00007 -0.00352 0.00151 -0.00202 1.95706 A22 2.12425 -0.00009 -0.00038 0.00018 -0.00020 2.12406 A23 1.82729 -0.00014 0.00177 -0.00128 0.00048 1.82777 A24 1.91561 -0.00011 0.00158 -0.00133 0.00025 1.91586 A25 1.91725 0.00007 -0.00186 0.00112 -0.00074 1.91651 A26 1.92841 0.00008 -0.00052 0.00067 0.00014 1.92855 A27 1.92687 0.00005 -0.00077 0.00091 0.00015 1.92702 A28 1.94492 0.00004 -0.00009 -0.00015 -0.00024 1.94468 A29 1.73128 0.00069 0.01213 0.00262 0.01462 1.74590 A30 2.19334 -0.00084 -0.01280 -0.00711 -0.02000 2.17334 A31 2.21843 0.00004 -0.00132 -0.00105 -0.00238 2.21605 A32 1.98937 -0.00006 -0.00166 0.00045 -0.00124 1.98813 A33 1.86102 0.00002 -0.00619 0.00230 -0.00390 1.85712 A34 1.86543 -0.00003 0.00687 -0.00073 0.00613 1.87157 A35 1.95174 0.00004 0.00101 -0.00058 0.00041 1.95215 A36 1.95413 0.00003 0.00330 -0.00200 0.00127 1.95540 A37 1.83212 -0.00000 -0.00360 0.00075 -0.00282 1.82929 A38 1.94163 -0.00008 -0.00292 0.00190 -0.00102 1.94062 A39 1.94092 0.00004 0.00088 -0.00096 -0.00008 1.94084 A40 1.91169 -0.00001 -0.00042 0.00097 0.00055 1.91224 A41 1.88667 0.00002 -0.00031 -0.00061 -0.00093 1.88574 A42 1.89093 0.00002 0.00221 -0.00147 0.00074 1.89167 A43 1.89054 0.00001 0.00070 0.00009 0.00079 1.89133 D1 0.07498 -0.00006 0.00277 -0.00082 0.00194 0.07692 D2 -3.07086 -0.00005 0.00319 -0.00178 0.00140 -3.06946 D3 0.89634 0.00000 0.00748 -0.00066 0.00678 0.90313 D4 -2.24949 0.00001 0.00790 -0.00162 0.00624 -2.24325 D5 3.13430 0.00003 0.00295 -0.00446 -0.00148 3.13282 D6 -0.01153 0.00004 0.00337 -0.00542 -0.00202 -0.01355 D7 -0.24370 0.00008 -0.00236 0.00348 0.00113 -0.24257 D8 -2.52282 0.00012 0.00648 0.00008 0.00658 -2.51624 D9 -2.02918 -0.00010 -0.00959 0.00245 -0.00715 -2.03633 D10 1.97489 -0.00006 -0.00074 -0.00096 -0.00170 1.97318 D11 2.97834 -0.00001 -0.00238 0.00680 0.00442 2.98277 D12 0.69922 0.00003 0.00647 0.00340 0.00987 0.70910 D13 0.45743 0.00006 -0.02669 0.00190 -0.02475 0.43268 D14 3.08034 0.00001 -0.02870 -0.00693 -0.03571 3.04462 D15 2.25824 -0.00009 -0.02850 0.00058 -0.02788 2.23036 D16 -1.40204 -0.00014 -0.03051 -0.00825 -0.03885 -1.44089 D17 -1.92066 0.00002 -0.02251 0.00223 -0.02017 -1.94083 D18 0.70225 -0.00003 -0.02453 -0.00660 -0.03114 0.67111 D19 0.10760 -0.00001 -0.00026 -0.00148 -0.00176 0.10584 D20 -3.06409 -0.00000 -0.00506 0.00224 -0.00284 -3.06692 D21 -3.02994 -0.00003 -0.00066 -0.00056 -0.00124 -3.03119 D22 0.08155 -0.00001 -0.00546 0.00315 -0.00232 0.07924 D23 -0.10380 0.00005 -0.00284 0.00075 -0.00209 -0.10589 D24 3.01527 0.00005 -0.01016 0.00483 -0.00531 3.00996 D25 3.07063 0.00003 0.00237 -0.00329 -0.00093 3.06969 D26 -0.09349 0.00003 -0.00496 0.00080 -0.00415 -0.09764 D27 3.12996 -0.00016 0.00558 -0.00548 0.00010 3.13005 D28 -0.04273 -0.00014 0.00064 -0.00165 -0.00100 -0.04373 D29 -0.08242 -0.00003 0.00321 0.00227 0.00549 -0.07693 D30 3.12691 0.00001 -0.01284 0.00699 -0.00580 3.12110 D31 3.08180 -0.00003 0.01058 -0.00183 0.00875 3.09054 D32 0.00794 0.00002 -0.00548 0.00290 -0.00255 0.00539 D33 0.24828 -0.00003 -0.00108 -0.00415 -0.00523 0.24305 D34 2.53065 -0.00004 -0.00971 -0.00137 -0.01108 2.51957 D35 -2.95984 -0.00008 0.01443 -0.00876 0.00571 -2.95414 D36 -0.67747 -0.00009 0.00580 -0.00599 -0.00015 -0.67762 D37 -3.10310 0.00003 -0.01233 0.00477 -0.00756 -3.11066 D38 -1.03311 -0.00000 -0.01120 0.00419 -0.00701 -1.04012 D39 1.11110 0.00002 -0.01149 0.00385 -0.00764 1.10346 D40 -2.49206 0.00002 -0.00104 0.00659 0.00549 -2.48657 D41 -0.32984 0.00005 -0.00545 0.00784 0.00236 -0.32748 D42 1.62257 0.00004 -0.00922 0.00940 0.00011 1.62267 D43 -0.01111 0.00002 -0.00163 -0.00449 -0.00606 -0.01717 D44 2.15112 0.00005 -0.00604 -0.00324 -0.00920 2.14192 D45 -2.17967 0.00004 -0.00981 -0.00168 -0.01145 -2.19111 D46 -1.04478 0.00000 -0.00352 0.00287 -0.00065 -1.04543 D47 1.05932 0.00001 -0.00530 0.00273 -0.00257 1.05675 D48 -3.13479 0.00004 -0.00414 0.00286 -0.00128 -3.13607 D49 3.12595 -0.00001 0.00513 -0.00006 0.00507 3.13102 D50 -1.05314 -0.00001 0.00335 -0.00020 0.00315 -1.04999 D51 1.03594 0.00002 0.00450 -0.00006 0.00444 1.04038 D52 1.07534 -0.00006 0.00683 0.00070 0.00753 1.08288 D53 -3.10374 -0.00005 0.00505 0.00056 0.00561 -3.09813 D54 -1.01467 -0.00002 0.00621 0.00069 0.00690 -1.00777 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.078331 0.001800 NO RMS Displacement 0.026253 0.001200 NO Predicted change in Energy=-1.741317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084746 0.971966 0.178316 2 6 0 0.233208 1.102026 1.481166 3 6 0 1.343004 0.373112 2.011255 4 6 0 2.196186 -0.388910 1.157479 5 6 0 1.872238 -0.516643 -0.149514 6 6 0 0.623311 0.023908 -0.694514 7 1 0 0.748520 0.404882 -1.709261 8 1 0 2.521169 -1.076422 -0.812817 9 1 0 3.098625 -0.834864 1.548674 10 8 0 1.521158 0.493646 3.294990 11 6 0 2.598222 -0.197079 3.984859 12 1 0 2.471807 0.068343 5.028801 13 1 0 2.492588 -1.272274 3.849322 14 1 0 3.558756 0.157329 3.616902 15 1 0 -0.318863 1.745657 2.152494 16 6 0 -0.407435 -1.269392 -0.863017 17 8 0 -0.701295 -1.903780 0.097969 18 6 0 -0.877276 -1.493802 -2.271975 19 6 0 -1.811074 -2.688084 -2.428966 20 1 0 -1.324098 -3.612896 -2.117346 21 1 0 -2.713995 -2.563819 -1.830994 22 1 0 -2.102764 -2.788502 -3.474860 23 1 0 -1.353186 -0.558175 -2.592791 24 1 0 0.015008 -1.584211 -2.901133 25 1 0 -0.927896 1.511688 -0.235609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347379 0.000000 3 C 2.399325 1.429669 0.000000 4 C 2.830794 2.486151 1.427421 0.000000 5 C 2.480567 2.822344 2.395970 1.352586 0.000000 6 C 1.470370 2.459289 2.821539 2.464596 1.465960 7 H 2.139828 3.306113 3.767845 3.308178 2.131845 8 H 3.459628 3.904197 3.385942 2.111955 1.083714 9 H 3.908499 3.459293 2.180686 1.079955 2.118757 10 O 3.538556 2.306273 1.301631 2.409050 3.606736 11 C 4.801537 3.680957 2.407448 2.862256 4.209776 12 H 5.556952 4.320363 3.236151 3.907964 5.245631 13 H 5.015531 4.043545 2.721642 2.848544 4.116613 14 H 5.075689 4.063630 2.744854 2.864216 4.181444 15 H 2.133258 1.081538 2.160007 3.445563 3.901046 16 C 2.492425 3.395473 3.744768 3.411230 2.504520 17 O 2.942193 3.438226 3.608886 3.436974 2.934019 18 C 3.565394 4.696548 5.173110 4.735833 3.608255 19 C 4.813947 5.816628 6.247775 5.848669 4.845394 20 H 5.275131 6.132290 6.328273 5.788866 4.865769 21 H 4.842731 5.752811 6.312502 6.145819 5.296399 22 H 5.617758 6.719760 7.208785 6.759999 5.658614 23 H 3.410177 4.676542 5.416085 5.166355 4.046565 24 H 4.003373 5.144709 5.452178 4.760107 3.487178 25 H 1.083299 2.112653 3.391421 3.913165 3.458655 6 7 8 9 10 6 C 0.000000 7 H 1.091115 0.000000 8 H 2.196949 2.477934 0.000000 9 H 3.449138 4.204058 2.443040 0.000000 10 O 4.116178 5.064324 4.509902 2.702399 0.000000 11 C 5.083861 6.017206 4.878205 2.567522 1.453646 12 H 6.014586 6.963079 5.952935 3.649653 2.022553 13 H 5.081410 6.062382 4.666339 2.419006 2.090319 14 H 5.217561 6.027165 4.713930 2.339601 2.090106 15 H 3.457971 4.224942 4.982266 4.324686 2.501700 16 C 1.662365 2.203533 2.935383 4.277560 4.910885 17 O 2.469534 3.270775 3.449395 4.205534 4.572515 18 C 2.653977 2.562199 3.721932 5.553318 6.379148 19 C 4.036021 4.078718 4.896705 6.584921 7.347847 20 H 4.363852 4.539254 4.787648 6.381037 7.365633 21 H 4.373275 4.562567 5.536784 6.942477 7.318493 22 H 4.803277 4.630860 5.603431 7.490463 8.350819 23 H 2.801575 2.474929 4.295057 6.086617 6.635823 24 H 2.797365 2.432096 3.301478 5.465436 6.706558 25 H 2.197801 2.491394 4.350579 4.990275 4.415813 11 12 13 14 15 11 C 0.000000 12 H 1.084548 0.000000 13 H 1.088840 1.785737 0.000000 14 H 1.087945 1.784051 1.798471 0.000000 15 H 3.954892 4.344464 4.459976 4.438829 0.000000 16 C 5.803941 6.692764 5.533198 6.151087 4.265169 17 O 5.376575 6.186352 4.967126 5.897381 4.205439 18 C 7.273827 8.182786 6.991090 7.555361 5.511972 19 C 8.172157 9.031016 7.742282 8.572279 6.547864 20 H 8.018061 8.889760 7.459674 8.422497 6.925035 21 H 8.224674 8.993199 7.812976 8.742519 6.338487 22 H 9.190330 10.069783 8.778375 9.540641 7.443656 23 H 7.681764 8.550542 7.536627 7.949806 5.375425 24 H 7.484252 8.464671 7.197524 7.620754 6.061240 25 H 5.758971 6.430804 6.011391 6.066809 2.475621 16 17 18 19 20 16 C 0.000000 17 O 1.188401 0.000000 18 C 1.502090 2.411573 0.000000 19 C 2.536748 2.869171 1.524118 0.000000 20 H 2.811695 2.866458 2.171203 1.090656 0.000000 21 H 2.816513 2.864876 2.170930 1.090082 1.764759 22 H 3.464616 3.938522 2.150582 1.090441 1.768839 23 H 2.095804 3.078280 1.097638 2.184722 3.091636 24 H 2.105110 3.099972 1.095530 2.185418 2.554034 25 H 2.898090 3.439193 3.630746 4.819638 5.473507 21 22 23 24 25 21 H 0.000000 22 H 1.768158 0.000000 23 H 2.540618 2.512821 0.000000 24 H 3.090677 2.502886 1.737751 0.000000 25 H 4.727067 5.510418 3.165678 4.192694 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036671 1.636780 0.049500 2 6 0 1.205695 1.415552 0.521744 3 6 0 1.936454 0.271857 0.072403 4 6 0 1.423542 -0.567228 -0.962193 5 6 0 0.175665 -0.341081 -1.432457 6 6 0 -0.700033 0.678296 -0.846742 7 1 0 -1.318747 1.170136 -1.598951 8 1 0 -0.218875 -0.958483 -2.230948 9 1 0 2.035520 -1.354484 -1.376939 10 8 0 3.090580 0.092513 0.646921 11 6 0 3.945417 -1.033527 0.308722 12 1 0 4.805100 -0.933019 0.962241 13 1 0 3.421465 -1.966821 0.508741 14 1 0 4.250789 -0.964692 -0.733216 15 1 0 1.683291 2.076244 1.232457 16 6 0 -1.785621 -0.137897 0.111790 17 8 0 -1.379550 -0.797201 1.013301 18 6 0 -3.220328 0.066552 -0.283293 19 6 0 -4.214910 -0.692998 0.586664 20 1 0 -4.035474 -1.767942 0.543925 21 1 0 -4.146326 -0.380373 1.628701 22 1 0 -5.229089 -0.499397 0.235920 23 1 0 -3.397929 1.149398 -0.256622 24 1 0 -3.307677 -0.205600 -1.340879 25 1 0 -0.605538 2.494707 0.386972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3256379 0.4679513 0.4561872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 685.1377814502 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002037 0.000544 -0.000687 Ang= 0.25 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= 11070723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1892 1650. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1917 129. Error on total polarization charges = 0.01672 SCF Done: E(RB3LYP) = -539.277912434 A.U. after 11 cycles NFock= 11 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 -0.000650864 -0.000218680 -0.000694311 2 6 0.000901266 -0.000328525 0.000671259 3 6 -0.000405107 0.000359746 0.000501151 4 6 0.000077666 -0.000027914 0.000076678 5 6 0.000847469 0.000567894 0.000389785 6 6 -0.000540543 0.000309450 -0.000321395 7 1 -0.000120810 -0.000194862 0.000252842 8 1 -0.000423440 -0.000289471 -0.000015227 9 1 -0.000156168 -0.000250081 -0.000069594 10 8 -0.000043282 0.000082481 -0.000620342 11 6 0.000127418 -0.000316943 0.000029482 12 1 -0.000109223 0.000031066 -0.000142649 13 1 -0.000073369 0.000232100 -0.000054233 14 1 0.000145755 -0.000017725 0.000085913 15 1 -0.000014721 0.000035489 0.000052521 16 6 0.000800025 -0.000378372 -0.000448009 17 8 -0.000119020 -0.000421755 0.000422680 18 6 -0.000997736 0.000750133 -0.000169674 19 6 0.000367000 0.000169236 0.000187350 20 1 -0.000082251 0.000203946 -0.000211350 21 1 -0.000150990 0.000036404 0.000067591 22 1 -0.000008705 -0.000002958 0.000007507 23 1 -0.000014624 -0.000202586 -0.000060514 24 1 0.000625448 -0.000240680 0.000127857 25 1 0.000018811 0.000112604 -0.000065321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997736 RMS 0.000355272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117670 RMS 0.000232861 Search for a local minimum. Step number 77 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 DE= -1.55D-05 DEPred=-1.74D-05 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 5.4971D-01 2.6653D-01 Trust test= 8.88D-01 RLast= 8.88D-02 DXMaxT set to 3.27D-01 ITU= 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 ITU= 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 ITU= 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00365 0.00554 0.00602 0.00720 Eigenvalues --- 0.01414 0.01665 0.01717 0.01971 0.02138 Eigenvalues --- 0.02179 0.02460 0.02663 0.03473 0.03801 Eigenvalues --- 0.04003 0.04576 0.05395 0.05652 0.05773 Eigenvalues --- 0.06751 0.09290 0.09973 0.10203 0.10523 Eigenvalues --- 0.11273 0.12331 0.12968 0.14921 0.15344 Eigenvalues --- 0.15927 0.15968 0.16091 0.16132 0.16567 Eigenvalues --- 0.17229 0.17674 0.18181 0.21146 0.21683 Eigenvalues --- 0.23037 0.24140 0.26786 0.28795 0.31341 Eigenvalues --- 0.32400 0.33647 0.34354 0.34535 0.34762 Eigenvalues --- 0.34789 0.34954 0.35011 0.35108 0.35485 Eigenvalues --- 0.35770 0.35865 0.36247 0.37158 0.37902 Eigenvalues --- 0.39544 0.41964 0.42302 0.46934 0.50050 Eigenvalues --- 0.53132 0.60112 0.80875 1.16190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 RFO step: Lambda=-3.44968845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03532 0.24011 -0.02392 0.09524 -0.07644 RFO-DIIS coefs: -0.35881 0.08850 Iteration 1 RMS(Cart)= 0.01304430 RMS(Int)= 0.00004395 Iteration 2 RMS(Cart)= 0.00009180 RMS(Int)= 0.00002189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54618 0.00064 -0.00005 -0.00005 -0.00011 2.54607 R2 2.77860 -0.00048 -0.00010 -0.00001 -0.00011 2.77848 R3 4.71000 0.00014 -0.00252 0.00254 0.00002 4.71002 R4 2.04714 0.00007 0.00009 -0.00019 -0.00010 2.04704 R5 2.70168 -0.00052 0.00013 -0.00011 0.00000 2.70169 R6 2.04381 0.00006 -0.00025 0.00016 -0.00009 2.04372 R7 2.69743 0.00006 0.00032 -0.00005 0.00028 2.69771 R8 2.45973 -0.00068 -0.00103 0.00035 -0.00068 2.45905 R9 2.55602 -0.00006 -0.00019 -0.00014 -0.00032 2.55569 R10 2.04082 -0.00006 0.00020 -0.00037 -0.00017 2.04065 R11 2.77026 0.00036 -0.00103 0.00046 -0.00056 2.76970 R12 2.04792 -0.00010 0.00021 -0.00025 -0.00005 2.04787 R13 2.06191 -0.00032 0.00058 -0.00029 0.00029 2.06220 R14 2.74699 0.00002 -0.00061 0.00049 -0.00012 2.74688 R15 2.04950 -0.00011 0.00005 -0.00014 -0.00009 2.04941 R16 2.05761 -0.00023 0.00057 -0.00070 -0.00013 2.05748 R17 2.05592 0.00010 -0.00015 0.00031 0.00015 2.05607 R18 2.24575 0.00060 0.00010 0.00056 0.00065 2.24640 R19 2.83854 -0.00000 -0.00025 0.00125 0.00099 2.83953 R20 2.88017 -0.00037 0.00064 -0.00093 -0.00028 2.87988 R21 2.07424 -0.00016 0.00073 -0.00085 -0.00013 2.07411 R22 2.07025 0.00046 -0.00012 0.00043 0.00031 2.07056 R23 2.06104 -0.00025 0.00018 -0.00016 0.00002 2.06106 R24 2.05996 0.00016 0.00003 -0.00015 -0.00012 2.05984 R25 2.06063 -0.00001 -0.00017 -0.00002 -0.00019 2.06045 A1 2.12069 0.00008 0.00246 -0.00116 0.00134 2.12203 A2 2.11923 0.00026 0.01094 -0.00041 0.01051 2.12974 A3 2.10023 -0.00001 -0.00116 0.00114 0.00001 2.10024 A4 0.69899 -0.00051 -0.00166 0.00046 -0.00112 0.69788 A5 2.05921 -0.00007 -0.00120 0.00008 -0.00120 2.05800 A6 1.75954 0.00011 -0.00731 -0.00016 -0.00742 1.75213 A7 2.08575 0.00004 -0.00144 0.00107 -0.00040 2.08534 A8 2.13790 -0.00001 0.00068 -0.00096 -0.00027 2.13763 A9 2.05953 -0.00003 0.00078 -0.00012 0.00067 2.06020 A10 2.11109 0.00001 -0.00009 0.00023 0.00014 2.11123 A11 2.00944 -0.00003 -0.00008 0.00017 0.00009 2.00953 A12 2.16220 0.00001 0.00019 -0.00041 -0.00022 2.16198 A13 2.07742 -0.00006 0.00069 -0.00025 0.00046 2.07787 A14 2.09815 0.00015 -0.00136 0.00124 -0.00013 2.09801 A15 2.10733 -0.00009 0.00062 -0.00094 -0.00034 2.10699 A16 2.12758 0.00017 0.00036 0.00008 0.00043 2.12802 A17 2.09070 0.00015 -0.00032 -0.00016 -0.00052 2.09018 A18 2.06357 -0.00033 0.00025 -0.00015 0.00007 2.06364 A19 2.01232 -0.00022 -0.00082 0.00113 0.00027 2.01259 A20 1.96297 0.00019 -0.00233 -0.00013 -0.00251 1.96046 A21 1.95706 0.00007 -0.00282 0.00121 -0.00166 1.95541 A22 2.12406 0.00006 0.00084 -0.00053 0.00030 2.12436 A23 1.82777 -0.00026 0.00046 -0.00112 -0.00065 1.82712 A24 1.91586 -0.00019 0.00008 -0.00087 -0.00079 1.91507 A25 1.91651 0.00027 0.00093 -0.00002 0.00091 1.91742 A26 1.92855 0.00010 -0.00042 0.00081 0.00038 1.92894 A27 1.92702 0.00001 -0.00065 0.00078 0.00013 1.92715 A28 1.94468 0.00005 -0.00034 0.00032 -0.00002 1.94466 A29 1.74590 0.00057 0.00244 0.00173 0.00419 1.75009 A30 2.17334 -0.00112 0.00096 -0.00584 -0.00485 2.16849 A31 2.21605 0.00039 -0.00176 0.00044 -0.00126 2.21480 A32 1.98813 0.00010 -0.00075 0.00010 -0.00065 1.98748 A33 1.85712 0.00017 -0.00112 0.00168 0.00056 1.85768 A34 1.87157 -0.00035 0.00163 -0.00246 -0.00082 1.87074 A35 1.95215 -0.00019 0.00137 -0.00036 0.00101 1.95316 A36 1.95540 0.00014 0.00015 -0.00098 -0.00083 1.95457 A37 1.82929 0.00013 -0.00139 0.00224 0.00086 1.83015 A38 1.94062 0.00001 -0.00087 0.00067 -0.00020 1.94042 A39 1.94084 0.00002 0.00135 -0.00138 -0.00003 1.94081 A40 1.91224 0.00001 -0.00083 0.00141 0.00057 1.91281 A41 1.88574 0.00003 0.00010 -0.00027 -0.00017 1.88558 A42 1.89167 -0.00006 0.00069 -0.00081 -0.00012 1.89155 A43 1.89133 -0.00002 -0.00043 0.00036 -0.00007 1.89127 D1 0.07692 0.00009 -0.00469 -0.00014 -0.00483 0.07209 D2 -3.06946 0.00011 0.00004 -0.00330 -0.00324 -3.07270 D3 0.90313 -0.00044 -0.00297 -0.00001 -0.00302 0.90011 D4 -2.24325 -0.00042 0.00177 -0.00316 -0.00143 -2.24468 D5 3.13282 0.00005 -0.00338 0.00062 -0.00275 3.13008 D6 -0.01355 0.00007 0.00136 -0.00254 -0.00116 -0.01472 D7 -0.24257 0.00004 0.00622 0.00353 0.00975 -0.23282 D8 -2.51624 -0.00004 0.01350 0.00083 0.01433 -2.50191 D9 -2.03633 -0.00011 -0.00792 0.00275 -0.00516 -2.04150 D10 1.97318 -0.00019 -0.00064 0.00006 -0.00059 1.97260 D11 2.98277 0.00008 0.00494 0.00273 0.00767 2.99043 D12 0.70910 -0.00000 0.01222 0.00004 0.01224 0.72134 D13 0.43268 0.00028 0.00028 0.00306 0.00336 0.43604 D14 3.04462 0.00029 0.00264 -0.00212 0.00049 3.04511 D15 2.23036 -0.00006 -0.00805 0.00180 -0.00627 2.22409 D16 -1.44089 -0.00006 -0.00569 -0.00337 -0.00914 -1.45002 D17 -1.94083 -0.00006 -0.00018 0.00192 0.00182 -1.93901 D18 0.67111 -0.00005 0.00218 -0.00326 -0.00105 0.67006 D19 0.10584 -0.00014 0.00000 -0.00349 -0.00349 0.10235 D20 -3.06692 -0.00004 0.00062 -0.00364 -0.00301 -3.06994 D21 -3.03119 -0.00017 -0.00453 -0.00047 -0.00500 -3.03619 D22 0.07924 -0.00006 -0.00390 -0.00062 -0.00453 0.07471 D23 -0.10589 0.00015 0.00301 0.00336 0.00637 -0.09952 D24 3.00996 0.00025 -0.00023 0.00572 0.00552 3.01548 D25 3.06969 0.00003 0.00234 0.00351 0.00585 3.07554 D26 -0.09764 0.00014 -0.00090 0.00588 0.00499 -0.09265 D27 3.13005 -0.00011 -0.00909 0.00124 -0.00786 3.12220 D28 -0.04373 -0.00000 -0.00846 0.00109 -0.00736 -0.05109 D29 -0.07693 -0.00007 -0.00135 0.00042 -0.00092 -0.07785 D30 3.12110 0.00022 -0.00594 0.00539 -0.00054 3.12056 D31 3.09054 -0.00018 0.00192 -0.00200 -0.00006 3.09048 D32 0.00539 0.00011 -0.00267 0.00297 0.00032 0.00571 D33 0.24305 -0.00003 -0.00331 -0.00355 -0.00686 0.23619 D34 2.51957 0.00011 -0.01034 -0.00150 -0.01184 2.50773 D35 -2.95414 -0.00030 0.00118 -0.00844 -0.00725 -2.96139 D36 -0.67762 -0.00016 -0.00585 -0.00640 -0.01223 -0.68985 D37 -3.11066 0.00009 -0.00195 0.00114 -0.00081 -3.11147 D38 -1.04012 -0.00002 -0.00215 0.00104 -0.00111 -1.04123 D39 1.10346 0.00009 -0.00191 0.00085 -0.00106 1.10241 D40 -2.48657 0.00018 0.00395 0.00441 0.00834 -2.47823 D41 -0.32748 0.00012 0.00439 0.00524 0.00961 -0.31787 D42 1.62267 0.00019 0.00304 0.00746 0.01048 1.63315 D43 -0.01717 0.00003 0.00844 -0.00265 0.00580 -0.01137 D44 2.14192 -0.00003 0.00887 -0.00182 0.00707 2.14899 D45 -2.19111 0.00005 0.00753 0.00040 0.00794 -2.18318 D46 -1.04543 0.00008 0.00228 -0.00047 0.00182 -1.04362 D47 1.05675 0.00014 0.00275 -0.00130 0.00145 1.05820 D48 -3.13607 0.00014 0.00253 -0.00080 0.00172 -3.13435 D49 3.13102 -0.00007 0.00326 -0.00247 0.00079 3.13181 D50 -1.04999 -0.00001 0.00372 -0.00330 0.00043 -1.04956 D51 1.04038 -0.00001 0.00350 -0.00280 0.00070 1.04107 D52 1.08288 -0.00020 0.00401 -0.00442 -0.00041 1.08246 D53 -3.09813 -0.00014 0.00447 -0.00525 -0.00078 -3.09891 D54 -1.00777 -0.00014 0.00425 -0.00476 -0.00051 -1.00827 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.047374 0.001800 NO RMS Displacement 0.013017 0.001200 NO Predicted change in Energy=-1.665450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090004 0.957846 0.183992 2 6 0 0.231302 1.096703 1.485050 3 6 0 1.345920 0.375367 2.015391 4 6 0 2.197174 -0.391279 1.163589 5 6 0 1.871591 -0.524880 -0.142234 6 6 0 0.622311 0.012764 -0.688499 7 1 0 0.751002 0.399403 -1.700830 8 1 0 2.519883 -1.087940 -0.803341 9 1 0 3.100144 -0.835523 1.555253 10 8 0 1.529968 0.506370 3.296903 11 6 0 2.606519 -0.183059 3.988736 12 1 0 2.485412 0.093412 5.030386 13 1 0 2.494070 -1.258780 3.863826 14 1 0 3.567732 0.162194 3.613672 15 1 0 -0.322535 1.740729 2.154462 16 6 0 -0.405260 -1.279567 -0.868068 17 8 0 -0.697491 -1.923777 0.087292 18 6 0 -0.878365 -1.491708 -2.278395 19 6 0 -1.818005 -2.680377 -2.441544 20 1 0 -1.335280 -3.609176 -2.135181 21 1 0 -2.719836 -2.555115 -1.842249 22 1 0 -2.111003 -2.774024 -3.487596 23 1 0 -1.349106 -0.551389 -2.592825 24 1 0 0.013236 -1.584055 -2.908527 25 1 0 -0.938206 1.489565 -0.229835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347320 0.000000 3 C 2.398996 1.429671 0.000000 4 C 2.830359 2.486379 1.427567 0.000000 5 C 2.480475 2.822789 2.396272 1.352415 0.000000 6 C 1.470311 2.460107 2.822430 2.464482 1.465663 7 H 2.138155 3.302446 3.763616 3.304767 2.130549 8 H 3.459997 3.904741 3.385958 2.111467 1.083689 9 H 3.908142 3.459578 2.180662 1.079865 2.118325 10 O 3.538128 2.306043 1.301272 2.408728 3.606640 11 C 4.800934 3.680745 2.407288 2.862232 4.209735 12 H 5.555857 4.319376 3.235450 3.907701 5.245480 13 H 5.013187 4.040668 2.721286 2.851663 4.120025 14 H 5.076888 4.066460 2.745249 2.861410 4.178013 15 H 2.133009 1.081488 2.160392 3.446190 3.901537 16 C 2.492436 3.404267 3.757628 3.418968 2.506080 17 O 2.946548 3.455385 3.630311 3.447615 2.934243 18 C 3.561626 4.700506 5.183629 4.745223 3.613890 19 C 4.807920 5.821009 6.261970 5.861623 4.852434 20 H 5.271335 6.140485 6.347650 5.806460 4.875320 21 H 4.833484 5.754643 6.324515 6.155829 5.300294 22 H 5.611761 6.722807 7.221624 6.772842 5.666671 23 H 3.402036 4.673646 5.418275 5.168403 4.047097 24 H 4.004447 5.151459 5.464462 4.772255 3.496814 25 H 1.083248 2.112563 3.391122 3.912776 3.458414 6 7 8 9 10 6 C 0.000000 7 H 1.091268 0.000000 8 H 2.196706 2.479236 0.000000 9 H 3.448720 4.200665 2.442004 0.000000 10 O 4.117149 5.059206 4.509297 2.701755 0.000000 11 C 5.084481 6.012766 4.877532 2.567336 1.453584 12 H 6.015255 6.957807 5.952240 3.649297 2.021972 13 H 5.083696 6.062446 4.670364 2.424043 2.089654 14 H 5.215985 6.019482 4.708591 2.334773 2.090761 15 H 3.458471 4.220772 4.982902 4.325605 2.502115 16 C 1.660803 2.202130 2.932127 4.284567 4.927642 17 O 2.468587 3.269966 3.441416 4.214409 4.600955 18 C 2.653909 2.562171 3.726513 5.563809 6.393460 19 C 4.035012 4.078419 4.902738 6.600460 7.368450 20 H 4.363886 4.539817 4.795071 6.401987 7.392896 21 H 4.369793 4.560252 5.539547 6.955012 7.337875 22 H 4.803347 4.631873 5.611881 7.506276 8.369414 23 H 2.798431 2.471865 4.296419 6.089591 6.640544 24 H 2.801665 2.436582 3.310772 5.478561 6.721437 25 H 2.196936 2.491125 4.350956 4.990075 4.415477 11 12 13 14 15 11 C 0.000000 12 H 1.084500 0.000000 13 H 1.088772 1.785879 0.000000 14 H 1.088027 1.784160 1.798470 0.000000 15 H 3.955360 4.343864 4.455586 4.444687 0.000000 16 C 5.819079 6.710649 5.549537 6.160302 4.273724 17 O 5.400726 6.215634 4.989037 5.914284 4.224025 18 C 7.289301 8.200359 7.011024 7.564365 5.514328 19 C 8.195213 9.057762 7.769982 8.587899 6.550258 20 H 8.048504 8.924808 7.495090 8.444647 6.931679 21 H 8.246035 9.019003 7.837384 8.756960 6.338377 22 H 9.212147 10.094813 8.806025 9.554968 7.444087 23 H 7.687625 8.557608 7.547102 7.950164 5.370698 24 H 7.500675 8.482446 7.219771 7.630393 6.066365 25 H 5.758393 6.429645 6.007661 6.069427 2.475280 16 17 18 19 20 16 C 0.000000 17 O 1.188746 0.000000 18 C 1.502616 2.411612 0.000000 19 C 2.536523 2.867579 1.523967 0.000000 20 H 2.810265 2.861246 2.170934 1.090664 0.000000 21 H 2.816614 2.865588 2.170731 1.090020 1.764610 22 H 3.464808 3.937101 2.150791 1.090341 1.768686 23 H 2.096635 3.080759 1.097571 2.185255 3.091874 24 H 2.105071 3.097656 1.095695 2.184821 2.552974 25 H 2.891274 3.436483 3.617757 4.801471 5.457579 21 22 23 24 25 21 H 0.000000 22 H 1.767984 0.000000 23 H 2.541099 2.514201 0.000000 24 H 3.090241 2.502747 1.738402 0.000000 25 H 4.704628 5.492418 3.149295 4.186618 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.038449 1.627639 0.018924 2 6 0 1.206757 1.424848 0.491796 3 6 0 1.942300 0.275032 0.066521 4 6 0 1.428535 -0.593373 -0.943362 5 6 0 0.179171 -0.383432 -1.416691 6 6 0 -0.698451 0.648466 -0.857106 7 1 0 -1.310902 1.125156 -1.624268 8 1 0 -0.214954 -1.023624 -2.197204 9 1 0 2.041521 -1.389821 -1.338365 10 8 0 3.100726 0.117423 0.637939 11 6 0 3.956872 -1.016163 0.329874 12 1 0 4.820815 -0.891112 0.973383 13 1 0 3.437192 -1.943661 0.564618 14 1 0 4.254422 -0.981155 -0.716090 15 1 0 1.682056 2.104230 1.186165 16 6 0 -1.791924 -0.141235 0.111891 17 8 0 -1.393705 -0.786592 1.027343 18 6 0 -3.224874 0.066673 -0.289711 19 6 0 -4.226280 -0.661989 0.598386 20 1 0 -4.055079 -1.739035 0.583863 21 1 0 -4.156152 -0.323031 1.631988 22 1 0 -5.238649 -0.469992 0.241892 23 1 0 -3.392630 1.151347 -0.291661 24 1 0 -3.313572 -0.233273 -1.339812 25 1 0 -0.612177 2.488515 0.340100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3434103 0.4658300 0.4542833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.8014872891 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999927 0.012059 0.000281 0.000061 Ang= 1.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1342 768. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1912 1224. Error on total polarization charges = 0.01677 SCF Done: E(RB3LYP) = -539.277932725 A.U. after 10 cycles NFock= 10 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 -0.000734440 -0.000096678 -0.000590997 2 6 0.000937792 -0.000385781 0.000552241 3 6 -0.000351234 0.000339892 0.000252780 4 6 0.000019174 0.000062947 0.000190508 5 6 0.000950741 0.000408076 0.000520096 6 6 -0.000671891 0.000188598 -0.000497795 7 1 -0.000267188 -0.000190293 0.000135974 8 1 -0.000398937 -0.000274449 -0.000111362 9 1 -0.000081331 -0.000232235 -0.000082028 10 8 -0.000197250 0.000027320 -0.000427558 11 6 0.000245333 -0.000233479 0.000095310 12 1 -0.000059441 -0.000002337 -0.000104629 13 1 -0.000097964 0.000151744 -0.000021271 14 1 0.000095363 0.000023757 0.000056093 15 1 0.000001258 0.000025350 0.000112875 16 6 0.000665118 -0.000402725 -0.000516748 17 8 0.000041069 -0.000296910 0.000360775 18 6 -0.000772842 0.000734701 0.000082694 19 6 0.000328040 0.000110831 0.000192208 20 1 -0.000071825 0.000208123 -0.000205265 21 1 -0.000193118 0.000051462 0.000083067 22 1 -0.000017479 0.000013283 -0.000061252 23 1 0.000034592 -0.000353565 -0.000117754 24 1 0.000604651 -0.000164279 0.000137234 25 1 -0.000008192 0.000286647 -0.000035196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950741 RMS 0.000340189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911435 RMS 0.000229827 Search for a local minimum. Step number 78 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 DE= -2.03D-05 DEPred=-1.67D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 5.4971D-01 1.3738D-01 Trust test= 1.22D+00 RLast= 4.58D-02 DXMaxT set to 3.27D-01 ITU= 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 ITU= -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 ITU= -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00242 0.00288 0.00483 0.00648 0.01245 Eigenvalues --- 0.01459 0.01618 0.01662 0.01881 0.02180 Eigenvalues --- 0.02304 0.02370 0.02655 0.03379 0.03832 Eigenvalues --- 0.04003 0.04417 0.05381 0.05479 0.05784 Eigenvalues --- 0.06662 0.09345 0.09970 0.10221 0.10524 Eigenvalues --- 0.11632 0.12190 0.13143 0.14971 0.15407 Eigenvalues --- 0.15827 0.15946 0.16092 0.16465 0.16560 Eigenvalues --- 0.17254 0.17621 0.18276 0.20182 0.21288 Eigenvalues --- 0.22813 0.24298 0.26573 0.28897 0.31358 Eigenvalues --- 0.32391 0.33538 0.34381 0.34542 0.34770 Eigenvalues --- 0.34880 0.34985 0.35033 0.35170 0.35491 Eigenvalues --- 0.35759 0.35882 0.36353 0.36802 0.37885 Eigenvalues --- 0.39036 0.41845 0.42385 0.46598 0.50179 Eigenvalues --- 0.53885 0.59191 0.78325 1.15372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.39495720D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73215 -1.72076 1.13773 0.20539 -0.15980 RFO-DIIS coefs: -0.08213 -0.30329 0.19071 Iteration 1 RMS(Cart)= 0.02005215 RMS(Int)= 0.00022533 Iteration 2 RMS(Cart)= 0.00027489 RMS(Int)= 0.00002845 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54607 0.00063 -0.00025 0.00097 0.00070 2.54676 R2 2.77848 -0.00032 -0.00011 -0.00001 -0.00014 2.77834 R3 4.71002 0.00007 0.01175 0.00043 0.01218 4.72221 R4 2.04704 0.00016 0.00008 -0.00003 0.00005 2.04710 R5 2.70169 -0.00049 -0.00037 -0.00037 -0.00075 2.70094 R6 2.04372 0.00008 -0.00004 0.00021 0.00017 2.04388 R7 2.69771 0.00004 -0.00006 -0.00009 -0.00013 2.69758 R8 2.45905 -0.00039 -0.00179 0.00090 -0.00088 2.45816 R9 2.55569 0.00006 -0.00094 0.00098 0.00007 2.55576 R10 2.04065 -0.00000 0.00002 -0.00018 -0.00016 2.04049 R11 2.76970 0.00058 0.00190 -0.00062 0.00129 2.77100 R12 2.04787 -0.00003 0.00004 0.00008 0.00012 2.04799 R13 2.06220 -0.00022 -0.00035 -0.00000 -0.00035 2.06185 R14 2.74688 0.00014 0.00027 -0.00012 0.00015 2.74702 R15 2.04941 -0.00009 -0.00020 0.00006 -0.00014 2.04927 R16 2.05748 -0.00015 -0.00025 -0.00002 -0.00027 2.05721 R17 2.05607 0.00007 0.00037 0.00002 0.00038 2.05646 R18 2.24640 0.00044 0.00104 -0.00059 0.00044 2.24685 R19 2.83953 -0.00018 0.00007 0.00014 0.00021 2.83975 R20 2.87988 -0.00031 -0.00076 -0.00015 -0.00091 2.87898 R21 2.07411 -0.00029 -0.00078 -0.00093 -0.00171 2.07240 R22 2.07056 0.00043 0.00132 -0.00020 0.00112 2.07168 R23 2.06106 -0.00026 0.00007 -0.00045 -0.00039 2.06067 R24 2.05984 0.00021 0.00022 -0.00009 0.00013 2.05997 R25 2.06045 0.00006 -0.00002 0.00016 0.00015 2.06059 A1 2.12203 0.00006 -0.00134 -0.00017 -0.00144 2.12060 A2 2.12974 0.00015 0.00184 -0.00110 0.00065 2.13038 A3 2.10024 -0.00005 -0.00001 0.00022 0.00015 2.10039 A4 0.69788 -0.00069 -0.00558 0.00216 -0.00328 0.69460 A5 2.05800 -0.00002 0.00178 -0.00003 0.00171 2.05971 A6 1.75213 0.00031 0.00622 -0.00058 0.00564 1.75777 A7 2.08534 0.00011 0.00160 -0.00003 0.00151 2.08686 A8 2.13763 0.00002 -0.00121 0.00025 -0.00095 2.13669 A9 2.06020 -0.00012 -0.00037 -0.00022 -0.00056 2.05964 A10 2.11123 0.00002 0.00020 -0.00007 0.00013 2.11136 A11 2.00953 -0.00009 -0.00033 0.00004 -0.00029 2.00924 A12 2.16198 0.00008 0.00012 0.00004 0.00016 2.16214 A13 2.07787 -0.00006 -0.00100 0.00043 -0.00055 2.07732 A14 2.09801 0.00017 0.00079 0.00031 0.00108 2.09910 A15 2.10699 -0.00011 0.00023 -0.00069 -0.00048 2.10651 A16 2.12802 0.00016 0.00073 -0.00055 0.00019 2.12821 A17 2.09018 0.00021 0.00116 0.00018 0.00131 2.09149 A18 2.06364 -0.00038 -0.00217 0.00028 -0.00193 2.06171 A19 2.01259 -0.00029 0.00014 0.00059 0.00067 2.01326 A20 1.96046 0.00014 -0.00128 0.00090 -0.00041 1.96005 A21 1.95541 0.00019 -0.00121 0.00293 0.00169 1.95710 A22 2.12436 0.00011 0.00084 -0.00068 0.00017 2.12453 A23 1.82712 -0.00015 -0.00084 0.00040 -0.00044 1.82668 A24 1.91507 -0.00018 -0.00033 -0.00105 -0.00139 1.91369 A25 1.91742 0.00017 0.00065 0.00012 0.00077 1.91819 A26 1.92894 0.00005 0.00013 0.00009 0.00023 1.92916 A27 1.92715 0.00000 -0.00020 0.00033 0.00013 1.92729 A28 1.94466 0.00009 0.00050 0.00011 0.00061 1.94527 A29 1.75009 0.00034 -0.00640 0.00031 -0.00606 1.74403 A30 2.16849 -0.00091 0.01764 -0.00645 0.01122 2.17971 A31 2.21480 0.00048 -0.00380 0.00554 0.00182 2.21662 A32 1.98748 0.00021 0.00042 0.00113 0.00154 1.98902 A33 1.85768 0.00021 0.00238 0.00261 0.00500 1.86268 A34 1.87074 -0.00043 -0.00469 -0.00195 -0.00664 1.86410 A35 1.95316 -0.00031 0.00293 -0.00202 0.00090 1.95407 A36 1.95457 0.00019 -0.00170 -0.00018 -0.00189 1.95267 A37 1.83015 0.00011 0.00057 0.00048 0.00106 1.83121 A38 1.94042 0.00001 -0.00007 0.00068 0.00061 1.94102 A39 1.94081 0.00001 0.00119 -0.00109 0.00010 1.94091 A40 1.91281 -0.00003 -0.00084 0.00048 -0.00036 1.91245 A41 1.88558 0.00005 0.00053 0.00014 0.00067 1.88625 A42 1.89155 -0.00003 -0.00014 -0.00039 -0.00053 1.89101 A43 1.89127 -0.00001 -0.00070 0.00019 -0.00052 1.89075 D1 0.07209 0.00017 -0.00417 -0.00032 -0.00447 0.06762 D2 -3.07270 0.00022 -0.00329 -0.00014 -0.00342 -3.07612 D3 0.90011 -0.00060 -0.01059 0.00195 -0.00867 0.89144 D4 -2.24468 -0.00055 -0.00971 0.00213 -0.00762 -2.25230 D5 3.13008 0.00004 0.00205 -0.00010 0.00195 3.13202 D6 -0.01472 0.00009 0.00292 0.00008 0.00300 -0.01171 D7 -0.23282 -0.00006 0.00342 0.00078 0.00418 -0.22864 D8 -2.50191 -0.00019 0.00638 -0.00487 0.00149 -2.50043 D9 -2.04150 -0.00000 0.00110 0.00160 0.00271 -2.03879 D10 1.97260 -0.00014 0.00406 -0.00405 0.00002 1.97261 D11 2.99043 0.00007 -0.00258 0.00055 -0.00203 2.98840 D12 0.72134 -0.00007 0.00038 -0.00510 -0.00472 0.71662 D13 0.43604 0.00028 0.02108 -0.00163 0.01955 0.45559 D14 3.04511 0.00038 0.03035 -0.00014 0.03023 3.07535 D15 2.22409 -0.00005 0.01524 0.00010 0.01530 2.23939 D16 -1.45002 0.00005 0.02450 0.00158 0.02598 -1.42404 D17 -1.93901 -0.00012 0.01280 -0.00033 0.01251 -1.92650 D18 0.67006 -0.00002 0.02207 0.00116 0.02320 0.69326 D19 0.10235 -0.00013 0.00105 -0.00013 0.00091 0.10325 D20 -3.06994 -0.00001 0.00038 0.00039 0.00076 -3.06918 D21 -3.03619 -0.00018 0.00022 -0.00030 -0.00010 -3.03629 D22 0.07471 -0.00006 -0.00045 0.00022 -0.00025 0.07447 D23 -0.09952 0.00008 0.00313 -0.00011 0.00301 -0.09651 D24 3.01548 0.00022 0.00385 0.00185 0.00571 3.02118 D25 3.07554 -0.00005 0.00387 -0.00068 0.00318 3.07872 D26 -0.09265 0.00009 0.00459 0.00129 0.00587 -0.08678 D27 3.12220 -0.00008 -0.00610 -0.00193 -0.00803 3.11417 D28 -0.05109 0.00005 -0.00678 -0.00139 -0.00818 -0.05927 D29 -0.07785 -0.00003 -0.00393 0.00076 -0.00318 -0.08103 D30 3.12056 0.00025 0.00277 0.00257 0.00535 3.12591 D31 3.09048 -0.00017 -0.00468 -0.00123 -0.00591 3.08457 D32 0.00571 0.00010 0.00203 0.00058 0.00261 0.00832 D33 0.23619 0.00001 0.00106 -0.00106 -0.00002 0.23617 D34 2.50773 0.00013 -0.00193 0.00359 0.00165 2.50938 D35 -2.96139 -0.00025 -0.00545 -0.00285 -0.00830 -2.96969 D36 -0.68985 -0.00013 -0.00844 0.00180 -0.00663 -0.69648 D37 -3.11147 0.00006 0.00514 -0.00467 0.00046 -3.11101 D38 -1.04123 -0.00005 0.00466 -0.00486 -0.00019 -1.04143 D39 1.10241 0.00006 0.00551 -0.00534 0.00017 1.10257 D40 -2.47823 0.00022 0.00745 0.00284 0.01026 -2.46797 D41 -0.31787 0.00012 0.01321 0.00290 0.01610 -0.30177 D42 1.63315 0.00015 0.01287 0.00376 0.01660 1.64975 D43 -0.01137 0.00012 0.02122 0.00157 0.02281 0.01145 D44 2.14899 0.00002 0.02698 0.00164 0.02865 2.17764 D45 -2.18318 0.00005 0.02665 0.00250 0.02915 -2.15402 D46 -1.04362 0.00009 0.00066 0.00099 0.00164 -1.04197 D47 1.05820 0.00017 0.00210 0.00088 0.00298 1.06118 D48 -3.13435 0.00014 0.00143 0.00074 0.00216 -3.13219 D49 3.13181 -0.00011 -0.00503 -0.00174 -0.00677 3.12504 D50 -1.04956 -0.00003 -0.00359 -0.00185 -0.00543 -1.05499 D51 1.04107 -0.00005 -0.00426 -0.00199 -0.00625 1.03482 D52 1.08246 -0.00017 -0.00657 -0.00089 -0.00745 1.07501 D53 -3.09891 -0.00010 -0.00512 -0.00099 -0.00612 -3.10502 D54 -1.00827 -0.00012 -0.00580 -0.00114 -0.00693 -1.01521 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.073555 0.001800 NO RMS Displacement 0.020059 0.001200 NO Predicted change in Energy=-5.074446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102099 0.965029 0.195930 2 6 0 0.230576 1.102667 1.494640 3 6 0 1.347547 0.379931 2.017000 4 6 0 2.191996 -0.387615 1.159373 5 6 0 1.858694 -0.517207 -0.144942 6 6 0 0.605779 0.022421 -0.682699 7 1 0 0.726523 0.410931 -1.695094 8 1 0 2.498049 -1.084788 -0.810972 9 1 0 3.094456 -0.837908 1.545022 10 8 0 1.540276 0.510672 3.296788 11 6 0 2.614481 -0.187786 3.983356 12 1 0 2.501267 0.090966 5.025208 13 1 0 2.490102 -1.262214 3.859874 14 1 0 3.577221 0.147804 3.602889 15 1 0 -0.317541 1.747064 2.168529 16 6 0 -0.414107 -1.276744 -0.863090 17 8 0 -0.714961 -1.915305 0.093678 18 6 0 -0.862556 -1.503408 -2.279322 19 6 0 -1.813890 -2.681619 -2.446053 20 1 0 -1.350917 -3.612270 -2.116436 21 1 0 -2.727348 -2.535523 -1.869391 22 1 0 -2.084872 -2.786491 -3.497044 23 1 0 -1.310183 -0.563067 -2.622930 24 1 0 0.044297 -1.621818 -2.883840 25 1 0 -0.951619 1.499982 -0.211046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347688 0.000000 3 C 2.400023 1.429276 0.000000 4 C 2.832092 2.486063 1.427496 0.000000 5 C 2.481518 2.821876 2.395855 1.352451 0.000000 6 C 1.470236 2.459373 2.822483 2.465248 1.466348 7 H 2.137665 3.301342 3.763811 3.306550 2.132187 8 H 3.460690 3.904130 3.386219 2.112340 1.083752 9 H 3.910063 3.459794 2.181189 1.079778 2.118002 10 O 3.538242 2.305105 1.300805 2.408360 3.606026 11 C 4.801394 3.679943 2.407068 2.862394 4.209818 12 H 5.555486 4.317926 3.234792 3.907603 5.245304 13 H 5.010449 4.036390 2.719973 2.854206 4.122167 14 H 5.080613 4.068969 2.745974 2.859421 4.176339 15 H 2.132872 1.081577 2.159753 3.445726 3.900650 16 C 2.498883 3.411173 3.760707 3.416531 2.501651 17 O 2.946588 3.459030 3.636099 3.452528 2.938592 18 C 3.577478 4.714801 5.185548 4.732855 3.596300 19 C 4.817504 5.833500 6.267903 5.857361 4.844344 20 H 5.278092 6.145862 6.348596 5.803582 4.875224 21 H 4.838527 5.770827 6.341031 6.163350 5.298973 22 H 5.625242 6.738231 7.225816 6.762281 5.651368 23 H 3.426443 4.701381 5.429707 5.157699 4.022973 24 H 4.024698 5.160291 5.451945 4.741672 3.466089 25 H 1.083276 2.113009 3.391883 3.914510 3.459954 6 7 8 9 10 6 C 0.000000 7 H 1.091083 0.000000 8 H 2.196144 2.481361 0.000000 9 H 3.449118 4.202982 2.442817 0.000000 10 O 4.116794 5.058757 4.509602 2.702374 0.000000 11 C 5.084401 6.013953 4.878908 2.568755 1.453663 12 H 6.014796 6.958056 5.953436 3.650530 2.021656 13 H 5.082905 6.063604 4.674221 2.429777 2.088626 14 H 5.216460 6.021988 4.708085 2.332275 2.091535 15 H 3.457806 4.219349 4.982405 4.325802 2.500624 16 C 1.661486 2.200344 2.918941 4.278036 4.931435 17 O 2.470202 3.269397 3.439707 4.216496 4.607751 18 C 2.652049 2.555619 3.691201 5.543144 6.397118 19 C 4.034358 4.072039 4.880182 6.589371 7.377084 20 H 4.369810 4.547465 4.786120 6.392551 7.393284 21 H 4.365896 4.543258 5.525365 6.959419 7.360797 22 H 4.801055 4.623254 5.577988 7.486311 8.376702 23 H 2.788943 2.440845 4.249472 6.070272 6.657408 24 H 2.804248 2.451657 3.256699 5.434409 6.707133 25 H 2.197984 2.490902 4.352144 4.992016 4.415107 11 12 13 14 15 11 C 0.000000 12 H 1.084424 0.000000 13 H 1.088629 1.785840 0.000000 14 H 1.088230 1.784348 1.798894 0.000000 15 H 3.953985 4.341538 4.449636 4.447943 0.000000 16 C 5.817749 6.711340 5.544459 6.156704 4.282926 17 O 5.403619 6.220067 4.988305 5.915557 4.227990 18 C 7.282979 8.198383 6.999158 7.552386 5.535882 19 C 8.195545 9.062424 7.765550 8.582506 6.568612 20 H 8.041078 8.919437 7.482812 8.434180 6.939111 21 H 8.264482 9.042807 7.852871 8.768905 6.360229 22 H 9.208343 10.096594 8.796480 9.543503 7.468286 23 H 7.693298 8.570234 7.547033 7.946878 5.411111 24 H 7.471324 8.457149 7.182545 7.595444 6.083316 25 H 5.758354 6.428538 6.003962 6.073292 2.474971 16 17 18 19 20 16 C 0.000000 17 O 1.188982 0.000000 18 C 1.502730 2.413001 0.000000 19 C 2.537487 2.871431 1.523488 0.000000 20 H 2.811258 2.858100 2.170790 1.090460 0.000000 21 H 2.819264 2.878891 2.170427 1.090087 1.764930 22 H 3.465330 3.940673 2.150164 1.090419 1.768242 23 H 2.099839 3.092376 1.096666 2.184781 3.091251 24 H 2.100629 3.086782 1.096287 2.183505 2.549006 25 H 2.902463 3.437012 3.647746 4.819186 5.470382 21 22 23 24 25 21 H 0.000000 22 H 1.767771 0.000000 23 H 2.542982 2.511540 0.000000 24 H 3.089657 2.503167 1.738863 0.000000 25 H 4.710480 5.518686 3.194045 4.228631 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.031818 1.634206 0.015376 2 6 0 1.216455 1.430092 0.480583 3 6 0 1.945314 0.274434 0.061001 4 6 0 1.422611 -0.601063 -0.938015 5 6 0 0.172286 -0.388448 -1.407699 6 6 0 -0.698825 0.651720 -0.851466 7 1 0 -1.313989 1.125842 -1.617784 8 1 0 -0.232185 -1.036217 -2.176671 9 1 0 2.027813 -1.406470 -1.326566 10 8 0 3.106305 0.118348 0.626536 11 6 0 3.952985 -1.025713 0.330914 12 1 0 4.821758 -0.895822 0.966790 13 1 0 3.427955 -1.944941 0.584839 14 1 0 4.244017 -1.010160 -0.717562 15 1 0 1.698792 2.113543 1.166187 16 6 0 -1.792462 -0.135984 0.120138 17 8 0 -1.396380 -0.764298 1.048588 18 6 0 -3.222431 0.047840 -0.303649 19 6 0 -4.229927 -0.656346 0.596402 20 1 0 -4.051728 -1.731836 0.622284 21 1 0 -4.176517 -0.280002 1.618067 22 1 0 -5.238772 -0.484551 0.219930 23 1 0 -3.400839 1.128825 -0.351777 24 1 0 -3.291957 -0.296243 -1.342215 25 1 0 -0.598880 2.501206 0.331981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3419714 0.4656739 0.4538796 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.6894115265 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 0.004300 -0.000216 0.000569 Ang= 0.50 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= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1898 1848. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1521 601. Error on total polarization charges = 0.01670 SCF Done: E(RB3LYP) = -539.277946838 A.U. after 10 cycles NFock= 10 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 -0.000114739 -0.000092613 -0.000244261 2 6 0.000323489 -0.000102640 0.000166814 3 6 -0.000098669 0.000243652 -0.000165471 4 6 -0.000078642 -0.000035630 0.000102452 5 6 0.000378057 0.000250279 0.000218597 6 6 -0.000518229 -0.000207030 -0.000319527 7 1 0.000042977 -0.000138320 0.000051996 8 1 -0.000133896 -0.000071827 -0.000001442 9 1 -0.000020955 -0.000102894 -0.000008219 10 8 -0.000207038 -0.000068506 0.000073835 11 6 0.000295959 -0.000059411 0.000023123 12 1 -0.000018496 -0.000010385 -0.000055330 13 1 -0.000020524 0.000059299 -0.000014050 14 1 0.000015757 -0.000011047 0.000062405 15 1 0.000019913 -0.000004777 0.000115482 16 6 0.000279005 -0.000287716 -0.000135555 17 8 0.000069786 0.000079993 -0.000084097 18 6 -0.000360317 0.000259294 0.000184790 19 6 0.000215443 -0.000040671 0.000110042 20 1 -0.000016176 0.000104010 -0.000095208 21 1 -0.000156179 0.000043783 0.000046998 22 1 -0.000019612 0.000016411 -0.000037738 23 1 -0.000202795 0.000071446 0.000008786 24 1 0.000324773 0.000004876 0.000051697 25 1 0.000001109 0.000100425 -0.000056121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518229 RMS 0.000160877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659580 RMS 0.000134395 Search for a local minimum. Step number 79 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 DE= -1.41D-05 DEPred=-5.07D-06 R= 2.78D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 5.4971D-01 2.5310D-01 Trust test= 2.78D+00 RLast= 8.44D-02 DXMaxT set to 3.27D-01 ITU= 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 ITU= 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 ITU= 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00265 0.00569 0.00645 0.00917 Eigenvalues --- 0.01418 0.01638 0.01660 0.01908 0.02144 Eigenvalues --- 0.02224 0.02444 0.02838 0.03410 0.03901 Eigenvalues --- 0.04200 0.04487 0.05166 0.05504 0.05794 Eigenvalues --- 0.06614 0.09164 0.09988 0.10196 0.10539 Eigenvalues --- 0.11448 0.12100 0.12840 0.14565 0.15566 Eigenvalues --- 0.15940 0.15950 0.16099 0.16300 0.16554 Eigenvalues --- 0.17230 0.17483 0.17734 0.19535 0.21258 Eigenvalues --- 0.22941 0.24622 0.26531 0.29208 0.31385 Eigenvalues --- 0.32448 0.33622 0.34393 0.34585 0.34766 Eigenvalues --- 0.34899 0.34962 0.35023 0.35078 0.35488 Eigenvalues --- 0.35818 0.35881 0.36213 0.36624 0.38107 Eigenvalues --- 0.39341 0.41941 0.42493 0.47302 0.50073 Eigenvalues --- 0.53755 0.65804 0.83506 1.15914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.92585560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18965 1.11495 -1.15170 0.14791 0.05913 RFO-DIIS coefs: -0.26830 -0.13378 0.02910 0.01304 Iteration 1 RMS(Cart)= 0.02031219 RMS(Int)= 0.00014610 Iteration 2 RMS(Cart)= 0.00031657 RMS(Int)= 0.00001850 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54676 0.00028 -0.00198 0.00152 -0.00047 2.54629 R2 2.77834 0.00006 0.00172 -0.00013 0.00158 2.77992 R3 4.72221 -0.00020 0.00051 0.00014 0.00065 4.72286 R4 2.04710 0.00007 0.00013 0.00020 0.00033 2.04743 R5 2.70094 -0.00027 0.00135 -0.00065 0.00070 2.70164 R6 2.04388 0.00006 -0.00034 0.00026 -0.00008 2.04381 R7 2.69758 -0.00008 0.00006 -0.00011 -0.00005 2.69753 R8 2.45816 0.00011 0.00051 0.00006 0.00057 2.45874 R9 2.55576 0.00006 -0.00091 0.00061 -0.00029 2.55547 R10 2.04049 0.00002 -0.00007 -0.00008 -0.00014 2.04034 R11 2.77100 0.00031 -0.00073 0.00014 -0.00059 2.77041 R12 2.04799 -0.00004 0.00004 0.00007 0.00010 2.04810 R13 2.06185 -0.00009 0.00094 -0.00023 0.00071 2.06256 R14 2.74702 0.00017 0.00070 0.00017 0.00087 2.74789 R15 2.04927 -0.00004 -0.00009 0.00001 -0.00008 2.04918 R16 2.05721 -0.00007 0.00009 0.00011 0.00020 2.05741 R17 2.05646 -0.00002 0.00011 -0.00006 0.00004 2.05650 R18 2.24685 -0.00013 0.00049 -0.00024 0.00026 2.24711 R19 2.83975 -0.00026 0.00140 -0.00072 0.00068 2.84043 R20 2.87898 -0.00011 -0.00088 0.00060 -0.00028 2.87870 R21 2.07240 0.00013 0.00014 -0.00015 -0.00000 2.07239 R22 2.07168 0.00025 -0.00033 0.00040 0.00007 2.07175 R23 2.06067 -0.00011 0.00047 -0.00040 0.00007 2.06074 R24 2.05997 0.00015 -0.00031 0.00032 0.00001 2.05998 R25 2.06059 0.00004 -0.00010 0.00015 0.00004 2.06063 A1 2.12060 0.00011 0.00013 0.00067 0.00079 2.12139 A2 2.13038 0.00020 0.00778 0.00056 0.00831 2.13870 A3 2.10039 -0.00008 -0.00005 0.00004 -0.00003 2.10036 A4 0.69460 -0.00038 -0.00038 -0.00157 -0.00189 0.69271 A5 2.05971 -0.00003 0.00008 -0.00067 -0.00059 2.05913 A6 1.75777 0.00008 -0.00530 0.00084 -0.00448 1.75329 A7 2.08686 0.00008 -0.00015 -0.00019 -0.00038 2.08648 A8 2.13669 0.00005 -0.00032 0.00086 0.00055 2.13723 A9 2.05964 -0.00013 0.00049 -0.00067 -0.00017 2.05947 A10 2.11136 -0.00004 0.00042 -0.00026 0.00014 2.11150 A11 2.00924 0.00000 0.00036 -0.00028 0.00008 2.00932 A12 2.16214 0.00003 -0.00084 0.00058 -0.00026 2.16189 A13 2.07732 0.00002 0.00028 0.00018 0.00045 2.07778 A14 2.09910 0.00002 0.00021 0.00001 0.00023 2.09933 A15 2.10651 -0.00004 -0.00054 -0.00017 -0.00071 2.10581 A16 2.12821 0.00017 0.00010 0.00042 0.00049 2.12869 A17 2.09149 -0.00002 -0.00170 0.00070 -0.00101 2.09048 A18 2.06171 -0.00016 0.00191 -0.00131 0.00058 2.06229 A19 2.01326 -0.00035 0.00101 -0.00114 -0.00016 2.01310 A20 1.96005 0.00025 -0.00455 0.00054 -0.00400 1.95606 A21 1.95710 0.00002 -0.00222 0.00052 -0.00170 1.95540 A22 2.12453 0.00007 -0.00029 0.00018 -0.00012 2.12441 A23 1.82668 -0.00008 -0.00032 0.00024 -0.00009 1.82660 A24 1.91369 -0.00006 -0.00050 -0.00063 -0.00113 1.91256 A25 1.91819 0.00010 -0.00058 0.00060 0.00002 1.91821 A26 1.92916 0.00002 0.00064 -0.00041 0.00023 1.92940 A27 1.92729 -0.00002 0.00037 -0.00013 0.00024 1.92753 A28 1.94527 0.00003 0.00034 0.00032 0.00066 1.94593 A29 1.74403 0.00034 0.01232 0.00008 0.01235 1.75638 A30 2.17971 -0.00066 -0.01385 -0.00152 -0.01541 2.16430 A31 2.21662 0.00024 -0.00290 0.00149 -0.00139 2.21524 A32 1.98902 0.00012 -0.00081 0.00103 0.00021 1.98924 A33 1.86268 0.00002 -0.00123 0.00104 -0.00020 1.86248 A34 1.86410 -0.00020 0.00107 -0.00181 -0.00074 1.86336 A35 1.95407 -0.00010 0.00135 -0.00117 0.00017 1.95424 A36 1.95267 0.00008 0.00019 0.00029 0.00046 1.95314 A37 1.83121 0.00008 -0.00059 0.00059 0.00001 1.83122 A38 1.94102 -0.00002 -0.00103 0.00067 -0.00036 1.94066 A39 1.94091 0.00003 -0.00050 0.00032 -0.00018 1.94073 A40 1.91245 -0.00002 0.00119 -0.00044 0.00075 1.91320 A41 1.88625 0.00004 -0.00058 0.00059 0.00001 1.88626 A42 1.89101 -0.00000 0.00038 -0.00041 -0.00003 1.89098 A43 1.89075 -0.00001 0.00059 -0.00077 -0.00018 1.89057 D1 0.06762 0.00013 -0.00111 -0.00051 -0.00162 0.06600 D2 -3.07612 0.00013 -0.00278 0.00069 -0.00209 -3.07820 D3 0.89144 -0.00025 0.00051 -0.00208 -0.00159 0.88984 D4 -2.25230 -0.00025 -0.00115 -0.00088 -0.00206 -2.25436 D5 3.13202 0.00004 0.00092 0.00012 0.00104 3.13307 D6 -0.01171 0.00004 -0.00075 0.00132 0.00058 -0.01113 D7 -0.22864 -0.00005 0.00605 -0.00069 0.00536 -0.22328 D8 -2.50043 0.00001 0.01271 -0.00090 0.01181 -2.48862 D9 -2.03879 -0.00013 -0.00612 -0.00032 -0.00645 -2.04523 D10 1.97261 -0.00007 0.00054 -0.00053 0.00000 1.97261 D11 2.98840 0.00003 0.00406 -0.00133 0.00273 2.99114 D12 0.71662 0.00009 0.01072 -0.00154 0.00918 0.72580 D13 0.45559 0.00003 -0.01101 -0.00059 -0.01155 0.44405 D14 3.07535 0.00005 -0.01742 0.00012 -0.01734 3.05801 D15 2.23939 -0.00016 -0.01943 -0.00073 -0.02012 2.21927 D16 -1.42404 -0.00014 -0.02584 -0.00002 -0.02591 -1.44995 D17 -1.92650 -0.00013 -0.01223 -0.00212 -0.01430 -1.94080 D18 0.69326 -0.00011 -0.01864 -0.00141 -0.02009 0.67316 D19 0.10325 -0.00008 -0.00367 0.00061 -0.00307 0.10018 D20 -3.06918 -0.00002 -0.00642 0.00219 -0.00424 -3.07341 D21 -3.03629 -0.00008 -0.00208 -0.00054 -0.00263 -3.03892 D22 0.07447 -0.00003 -0.00483 0.00104 -0.00379 0.07067 D23 -0.09651 0.00003 0.00286 0.00078 0.00364 -0.09287 D24 3.02118 0.00008 0.00084 0.00174 0.00258 3.02376 D25 3.07872 -0.00003 0.00583 -0.00092 0.00490 3.08362 D26 -0.08678 0.00002 0.00381 0.00003 0.00384 -0.08294 D27 3.11417 0.00012 -0.00264 -0.00044 -0.00309 3.11108 D28 -0.05927 0.00017 -0.00546 0.00117 -0.00428 -0.06355 D29 -0.08103 -0.00003 0.00263 -0.00227 0.00036 -0.08067 D30 3.12591 0.00008 -0.00221 0.00135 -0.00086 3.12505 D31 3.08457 -0.00008 0.00465 -0.00323 0.00141 3.08598 D32 0.00832 0.00002 -0.00020 0.00039 0.00020 0.00852 D33 0.23617 0.00001 -0.00689 0.00212 -0.00477 0.23140 D34 2.50938 0.00007 -0.01466 0.00234 -0.01233 2.49705 D35 -2.96969 -0.00009 -0.00228 -0.00137 -0.00364 -2.97333 D36 -0.69648 -0.00003 -0.01005 -0.00115 -0.01119 -0.70767 D37 -3.11101 0.00004 -0.00696 -0.00222 -0.00918 -3.12019 D38 -1.04143 -0.00001 -0.00663 -0.00288 -0.00951 -1.05094 D39 1.10257 0.00006 -0.00692 -0.00250 -0.00942 1.09315 D40 -2.46797 -0.00000 0.01294 -0.00050 0.01240 -2.45557 D41 -0.30177 -0.00004 0.01320 -0.00055 0.01262 -0.28915 D42 1.64975 -0.00003 0.01248 -0.00022 0.01222 1.66197 D43 0.01145 -0.00007 0.00749 -0.00040 0.00713 0.01858 D44 2.17764 -0.00011 0.00776 -0.00045 0.00735 2.18499 D45 -2.15402 -0.00010 0.00703 -0.00012 0.00694 -2.14708 D46 -1.04197 0.00002 -0.00221 0.00095 -0.00126 -1.04324 D47 1.06118 0.00007 -0.00399 0.00236 -0.00163 1.05955 D48 -3.13219 0.00005 -0.00280 0.00132 -0.00148 -3.13367 D49 3.12504 -0.00002 -0.00100 -0.00029 -0.00129 3.12375 D50 -1.05499 0.00003 -0.00278 0.00112 -0.00166 -1.05665 D51 1.03482 0.00002 -0.00159 0.00008 -0.00151 1.03331 D52 1.07501 -0.00010 -0.00128 -0.00046 -0.00173 1.07328 D53 -3.10502 -0.00005 -0.00306 0.00096 -0.00210 -3.10712 D54 -1.01521 -0.00007 -0.00187 -0.00008 -0.00195 -1.01716 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.071051 0.001800 NO RMS Displacement 0.020253 0.001200 NO Predicted change in Energy=-1.560672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103832 0.945724 0.195869 2 6 0 0.226672 1.092363 1.493888 3 6 0 1.348149 0.379206 2.020745 4 6 0 2.195927 -0.390371 1.168278 5 6 0 1.865088 -0.528369 -0.135643 6 6 0 0.611959 0.004273 -0.678984 7 1 0 0.738202 0.397999 -1.689097 8 1 0 2.508380 -1.097243 -0.796849 9 1 0 3.099794 -0.835054 1.556915 10 8 0 1.542266 0.521591 3.299388 11 6 0 2.618916 -0.169219 3.990823 12 1 0 2.512325 0.126018 5.028780 13 1 0 2.489827 -1.245021 3.884372 14 1 0 3.580348 0.157655 3.599551 15 1 0 -0.325571 1.736942 2.164162 16 6 0 -0.401678 -1.294832 -0.870593 17 8 0 -0.687684 -1.952903 0.077637 18 6 0 -0.869559 -1.497281 -2.284587 19 6 0 -1.826781 -2.669552 -2.457996 20 1 0 -1.361857 -3.606897 -2.150734 21 1 0 -2.731388 -2.530648 -1.865802 22 1 0 -2.113420 -2.756150 -3.506519 23 1 0 -1.318333 -0.549996 -2.606957 24 1 0 0.029376 -1.608417 -2.902237 25 1 0 -0.955957 1.473886 -0.214979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347438 0.000000 3 C 2.399867 1.429644 0.000000 4 C 2.831893 2.486461 1.427471 0.000000 5 C 2.481833 2.822508 2.396023 1.352297 0.000000 6 C 1.471072 2.460439 2.823311 2.465172 1.466035 7 H 2.135911 3.297756 3.759696 3.303192 2.131021 8 H 3.461627 3.904875 3.385982 2.111640 1.083807 9 H 3.909838 3.460309 2.181244 1.079703 2.117382 10 O 3.538554 2.305732 1.301109 2.408439 3.606393 11 C 4.801888 3.680911 2.407660 2.862619 4.210103 12 H 5.556368 4.318969 3.235380 3.907715 5.245798 13 H 5.013131 4.037283 2.722985 2.862511 4.130909 14 H 5.077331 4.068740 2.743069 2.850972 4.167064 15 H 2.132926 1.081536 2.159943 3.446040 3.901246 16 C 2.499228 3.418230 3.771490 3.423828 2.503167 17 O 2.959206 3.480727 3.654999 3.456330 2.931115 18 C 3.564726 4.710080 5.193777 4.748129 3.610408 19 C 4.804349 5.829756 6.279668 5.875943 4.858795 20 H 5.274043 6.155464 6.374511 5.832641 4.893986 21 H 4.820757 5.758806 6.341539 6.169673 5.303788 22 H 5.608029 6.729870 7.236267 6.783886 5.670479 23 H 3.401179 4.679884 5.421178 5.160223 4.030141 24 H 4.017417 5.163240 5.470426 4.769347 3.491473 25 H 1.083452 2.112912 3.392004 3.914489 3.460291 6 7 8 9 10 6 C 0.000000 7 H 1.091460 0.000000 8 H 2.196280 2.483020 0.000000 9 H 3.448628 4.199301 2.441049 0.000000 10 O 4.118317 5.054382 4.509231 2.702331 0.000000 11 C 5.085771 6.010017 4.878038 2.568752 1.454123 12 H 6.017040 6.953513 5.952675 3.650017 2.021951 13 H 5.090318 6.068876 4.683590 2.440736 2.088299 14 H 5.209675 6.008773 4.695979 2.321371 2.091967 15 H 3.458985 4.215683 4.983119 4.326318 2.500926 16 C 1.658870 2.198852 2.917691 4.285382 4.946418 17 O 2.468216 3.268217 3.422237 4.216970 4.634164 18 C 2.650948 2.555698 3.712663 5.563402 6.408863 19 C 4.032577 4.071881 4.901550 6.614835 7.394683 20 H 4.370646 4.545608 4.807297 6.429316 7.428470 21 H 4.360314 4.543815 5.536468 6.970848 7.366103 22 H 4.800269 4.624222 5.608504 7.517085 8.392139 23 H 2.783940 2.443461 4.268455 6.077741 6.649529 24 H 2.807673 2.449459 3.292327 5.468966 6.729482 25 H 2.198504 2.490126 4.353264 4.991986 4.415740 11 12 13 14 15 11 C 0.000000 12 H 1.084381 0.000000 13 H 1.088737 1.786036 0.000000 14 H 1.088252 1.784481 1.799406 0.000000 15 H 3.954761 4.342207 4.447211 4.450920 0.000000 16 C 5.833040 6.731480 5.565337 6.160230 4.290359 17 O 5.424772 6.251062 5.008882 5.922367 4.254370 18 C 7.301642 8.219341 7.028880 7.560659 5.526978 19 C 8.222113 9.093672 7.803077 8.597908 6.560119 20 H 8.085969 8.971586 7.538993 8.465401 6.946137 21 H 8.276603 9.060334 7.872637 8.771264 6.343571 22 H 9.235656 10.126980 8.837344 9.560621 7.452576 23 H 7.692699 8.569446 7.557942 7.938425 5.383236 24 H 7.502751 8.489660 7.227997 7.615882 6.081596 25 H 5.759190 6.429831 6.005877 6.071340 2.475257 16 17 18 19 20 16 C 0.000000 17 O 1.189117 0.000000 18 C 1.503089 2.412628 0.000000 19 C 2.537838 2.870638 1.523340 0.000000 20 H 2.811823 2.855844 2.170427 1.090495 0.000000 21 H 2.818729 2.878797 2.170170 1.090092 1.764968 22 H 3.466066 3.940064 2.150595 1.090441 1.768268 23 H 2.099999 3.094013 1.096664 2.184772 3.091064 24 H 2.100409 3.084234 1.096324 2.183730 2.548374 25 H 2.898767 3.449707 3.621957 4.791402 5.452178 21 22 23 24 25 21 H 0.000000 22 H 1.767679 0.000000 23 H 2.543427 2.511671 0.000000 24 H 3.089745 2.504800 1.738898 0.000000 25 H 4.681203 5.483352 3.154198 4.206284 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.037947 1.622389 -0.010149 2 6 0 1.211609 1.436267 0.458422 3 6 0 1.949124 0.278470 0.059098 4 6 0 1.431260 -0.620555 -0.921333 5 6 0 0.179767 -0.425547 -1.395089 6 6 0 -0.697907 0.620466 -0.861417 7 1 0 -1.306449 1.081699 -1.641306 8 1 0 -0.219511 -1.091836 -2.150915 9 1 0 2.041163 -1.429706 -1.294227 10 8 0 3.113719 0.143528 0.623362 11 6 0 3.967655 -1.001265 0.350022 12 1 0 4.842207 -0.845934 0.972046 13 1 0 3.452973 -1.916990 0.636198 14 1 0 4.246590 -1.012689 -0.701813 15 1 0 1.689270 2.135406 1.131300 16 6 0 -1.797791 -0.147816 0.114207 17 8 0 -1.408102 -0.779756 1.043074 18 6 0 -3.227323 0.057247 -0.302525 19 6 0 -4.241463 -0.619675 0.610635 20 1 0 -4.082835 -1.698023 0.645041 21 1 0 -4.173659 -0.235209 1.628422 22 1 0 -5.249831 -0.432760 0.240072 23 1 0 -3.386558 1.140732 -0.360618 24 1 0 -3.308820 -0.295937 -1.337196 25 1 0 -0.611380 2.491176 0.290268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3612193 0.4636607 0.4519851 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.3515708884 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999959 0.009075 0.000376 -0.000263 Ang= 1.04 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= 11082252. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 223 202. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 273 228. Error on total polarization charges = 0.01672 SCF Done: E(RB3LYP) = -539.277945011 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000270824 -0.000339652 -0.000489891 2 6 0.000646691 -0.000282747 0.000461693 3 6 -0.000080075 0.000509900 0.000109737 4 6 -0.000076783 -0.000091222 0.000104849 5 6 0.000606903 0.000280638 0.000429705 6 6 -0.000669347 0.000273506 -0.000520199 7 1 -0.000049248 -0.000314717 0.000115852 8 1 -0.000250490 -0.000075560 -0.000077420 9 1 0.000001241 -0.000171686 0.000059254 10 8 -0.000334061 -0.000247880 -0.000237761 11 6 0.000231959 -0.000047232 -0.000139976 12 1 -0.000030549 -0.000004346 -0.000047216 13 1 0.000061655 0.000191046 -0.000053993 14 1 -0.000024897 0.000001763 0.000148654 15 1 -0.000000578 0.000016691 0.000115469 16 6 0.000106069 -0.000178379 -0.000506222 17 8 0.000019164 -0.000031574 0.000229872 18 6 -0.000282763 0.000437280 0.000312912 19 6 0.000301736 -0.000127574 0.000128115 20 1 -0.000048237 0.000090776 -0.000088576 21 1 -0.000110841 0.000013190 0.000043154 22 1 0.000023344 0.000036615 -0.000030111 23 1 -0.000150435 -0.000016409 -0.000057563 24 1 0.000354507 0.000004932 -0.000016221 25 1 0.000025858 0.000072639 0.000005885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669347 RMS 0.000245470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520141 RMS 0.000163414 Search for a local minimum. Step number 80 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 DE= 1.83D-06 DEPred=-1.56D-05 R=-1.17D-01 Trust test=-1.17D-01 RLast= 6.56D-02 DXMaxT set to 1.63D-01 ITU= -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 ITU= 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 ITU= -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00250 0.00342 0.00569 0.00666 0.00973 Eigenvalues --- 0.01423 0.01631 0.01665 0.01911 0.02124 Eigenvalues --- 0.02236 0.02451 0.02854 0.03388 0.03977 Eigenvalues --- 0.04277 0.04459 0.05151 0.05467 0.05803 Eigenvalues --- 0.06651 0.09155 0.09997 0.10197 0.10553 Eigenvalues --- 0.11413 0.12049 0.12708 0.14558 0.15829 Eigenvalues --- 0.15916 0.16018 0.16135 0.16176 0.16548 Eigenvalues --- 0.17137 0.17378 0.17687 0.19240 0.21260 Eigenvalues --- 0.23111 0.24724 0.26490 0.29287 0.31193 Eigenvalues --- 0.32427 0.33651 0.34375 0.34628 0.34744 Eigenvalues --- 0.34829 0.34945 0.35027 0.35093 0.35484 Eigenvalues --- 0.35812 0.35906 0.36310 0.36345 0.38158 Eigenvalues --- 0.39369 0.41911 0.42528 0.46830 0.49964 Eigenvalues --- 0.53979 0.64873 0.87432 1.16566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.25526027D-05. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.776D-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 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29076 0.35562 0.35362 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00862313 RMS(Int)= 0.00002123 Iteration 2 RMS(Cart)= 0.00004105 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54629 0.00049 0.00009 0.00024 0.00033 2.54662 R2 2.77992 -0.00015 -0.00107 0.00144 0.00037 2.78029 R3 4.72286 -0.00024 -0.00477 0.00600 0.00123 4.72408 R4 2.04743 0.00001 -0.00025 0.00032 0.00007 2.04749 R5 2.70164 -0.00047 -0.00023 0.00019 -0.00004 2.70159 R6 2.04381 0.00008 -0.00000 0.00011 0.00011 2.04391 R7 2.69753 -0.00006 0.00008 -0.00017 -0.00010 2.69743 R8 2.45874 -0.00033 -0.00010 0.00056 0.00047 2.45921 R9 2.55547 0.00009 0.00018 -0.00047 -0.00029 2.55518 R10 2.04034 0.00010 0.00016 -0.00015 0.00001 2.04035 R11 2.77041 0.00052 -0.00004 0.00013 0.00009 2.77050 R12 2.04810 -0.00006 -0.00012 0.00006 -0.00005 2.04804 R13 2.06256 -0.00022 -0.00038 0.00028 -0.00010 2.06246 R14 2.74789 0.00004 -0.00067 0.00131 0.00064 2.74853 R15 2.04918 -0.00004 0.00011 -0.00024 -0.00013 2.04905 R16 2.05741 -0.00020 -0.00005 -0.00019 -0.00024 2.05717 R17 2.05650 -0.00008 -0.00017 0.00008 -0.00008 2.05642 R18 2.24711 0.00020 -0.00034 0.00037 0.00003 2.24713 R19 2.84043 -0.00037 -0.00056 0.00024 -0.00032 2.84011 R20 2.87870 -0.00011 0.00052 -0.00066 -0.00014 2.87856 R21 2.07239 0.00006 0.00061 -0.00054 0.00007 2.07246 R22 2.07175 0.00030 -0.00044 0.00071 0.00027 2.07202 R23 2.06074 -0.00013 0.00009 -0.00022 -0.00013 2.06060 R24 2.05998 0.00013 -0.00005 0.00005 -0.00000 2.05997 R25 2.06063 0.00002 -0.00008 0.00007 -0.00002 2.06062 A1 2.12139 0.00008 -0.00005 0.00016 0.00010 2.12149 A2 2.13870 0.00018 -0.00612 0.00911 0.00301 2.14170 A3 2.10036 -0.00006 -0.00003 -0.00036 -0.00038 2.09998 A4 0.69271 -0.00038 0.00250 -0.00335 -0.00087 0.69184 A5 2.05913 -0.00002 -0.00019 0.00059 0.00041 2.05954 A6 1.75329 0.00010 0.00118 -0.00167 -0.00048 1.75281 A7 2.08648 0.00014 -0.00027 0.00047 0.00021 2.08669 A8 2.13723 0.00000 -0.00005 0.00030 0.00025 2.13748 A9 2.05947 -0.00014 0.00032 -0.00077 -0.00046 2.05901 A10 2.11150 0.00002 -0.00014 0.00023 0.00009 2.11159 A11 2.00932 -0.00010 0.00004 0.00012 0.00016 2.00949 A12 2.16189 0.00008 0.00013 -0.00034 -0.00022 2.16167 A13 2.07778 -0.00008 -0.00013 0.00008 -0.00005 2.07773 A14 2.09933 0.00005 -0.00055 0.00132 0.00078 2.10011 A15 2.10581 0.00004 0.00067 -0.00139 -0.00071 2.10509 A16 2.12869 0.00023 -0.00041 0.00106 0.00065 2.12934 A17 2.09048 0.00008 0.00025 -0.00033 -0.00007 2.09041 A18 2.06229 -0.00032 0.00027 -0.00098 -0.00071 2.06159 A19 2.01310 -0.00038 -0.00012 -0.00019 -0.00030 2.01280 A20 1.95606 0.00035 0.00298 -0.00354 -0.00056 1.95549 A21 1.95540 0.00003 0.00061 -0.00162 -0.00101 1.95439 A22 2.12441 0.00006 0.00002 -0.00021 -0.00019 2.12422 A23 1.82660 -0.00011 0.00022 -0.00069 -0.00048 1.82612 A24 1.91256 -0.00002 0.00129 -0.00133 -0.00004 1.91252 A25 1.91821 0.00015 -0.00029 -0.00013 -0.00042 1.91780 A26 1.92940 0.00004 -0.00025 0.00046 0.00022 1.92962 A27 1.92753 -0.00006 -0.00022 0.00034 0.00013 1.92765 A28 1.94593 -0.00001 -0.00068 0.00120 0.00051 1.94644 A29 1.75638 0.00013 -0.00662 0.01206 0.00545 1.76183 A30 2.16430 -0.00046 0.00696 -0.01394 -0.00697 2.15733 A31 2.21524 0.00030 0.00034 0.00002 0.00036 2.21560 A32 1.98924 0.00001 -0.00070 0.00020 -0.00049 1.98875 A33 1.86248 0.00011 -0.00163 0.00204 0.00042 1.86290 A34 1.86336 -0.00016 0.00287 -0.00417 -0.00130 1.86206 A35 1.95424 -0.00008 -0.00044 0.00050 0.00007 1.95431 A36 1.95314 0.00007 0.00034 -0.00022 0.00012 1.95326 A37 1.83122 0.00004 -0.00038 0.00167 0.00128 1.83251 A38 1.94066 0.00005 0.00004 -0.00029 -0.00024 1.94042 A39 1.94073 0.00002 0.00010 -0.00032 -0.00023 1.94050 A40 1.91320 -0.00009 -0.00040 0.00081 0.00041 1.91360 A41 1.88626 0.00000 -0.00024 0.00042 0.00017 1.88643 A42 1.89098 0.00000 0.00021 -0.00016 0.00005 1.89103 A43 1.89057 0.00001 0.00031 -0.00047 -0.00016 1.89041 D1 0.06600 0.00013 0.00273 -0.00301 -0.00028 0.06571 D2 -3.07820 0.00013 0.00269 -0.00346 -0.00077 -3.07898 D3 0.88984 -0.00026 0.00420 -0.00478 -0.00058 0.88927 D4 -2.25436 -0.00027 0.00415 -0.00522 -0.00106 -2.25542 D5 3.13307 0.00006 -0.00143 0.00332 0.00189 3.13496 D6 -0.01113 0.00005 -0.00147 0.00287 0.00140 -0.00973 D7 -0.22328 -0.00002 -0.00528 0.00785 0.00257 -0.22071 D8 -2.48862 -0.00004 -0.00890 0.01373 0.00484 -2.48378 D9 -2.04523 -0.00010 0.00361 -0.00546 -0.00185 -2.04708 D10 1.97261 -0.00012 -0.00001 0.00042 0.00042 1.97303 D11 2.99114 0.00005 -0.00122 0.00170 0.00048 2.99162 D12 0.72580 0.00003 -0.00484 0.00759 0.00275 0.72854 D13 0.44405 0.00008 0.00127 -0.00521 -0.00395 0.44010 D14 3.05801 0.00019 0.00161 -0.00646 -0.00485 3.05316 D15 2.21927 -0.00014 0.00886 -0.01630 -0.00744 2.21183 D16 -1.44995 -0.00004 0.00919 -0.01755 -0.00835 -1.45830 D17 -1.94080 -0.00011 0.00572 -0.01139 -0.00567 -1.94647 D18 0.67316 -0.00001 0.00605 -0.01263 -0.00658 0.66658 D19 0.10018 -0.00011 0.00186 -0.00476 -0.00290 0.09728 D20 -3.07341 0.00002 0.00274 -0.00450 -0.00176 -3.07518 D21 -3.03892 -0.00010 0.00190 -0.00433 -0.00243 -3.04135 D22 0.07067 0.00002 0.00278 -0.00408 -0.00130 0.06937 D23 -0.09287 0.00006 -0.00364 0.00735 0.00370 -0.08917 D24 3.02376 0.00017 -0.00384 0.00806 0.00422 3.02798 D25 3.08362 -0.00007 -0.00460 0.00706 0.00246 3.08608 D26 -0.08294 0.00004 -0.00480 0.00777 0.00297 -0.07996 D27 3.11108 0.00027 0.00503 -0.00250 0.00252 3.11361 D28 -0.06355 0.00039 0.00593 -0.00223 0.00370 -0.05985 D29 -0.08067 -0.00003 0.00087 -0.00224 -0.00137 -0.08203 D30 3.12505 0.00014 -0.00128 0.00236 0.00107 3.12613 D31 3.08598 -0.00013 0.00109 -0.00299 -0.00190 3.08408 D32 0.00852 0.00004 -0.00106 0.00160 0.00054 0.00905 D33 0.23140 -0.00001 0.00339 -0.00506 -0.00167 0.22973 D34 2.49705 0.00016 0.00816 -0.01188 -0.00371 2.49334 D35 -2.97333 -0.00017 0.00552 -0.00956 -0.00405 -2.97738 D36 -0.70767 0.00001 0.01028 -0.01638 -0.00609 -0.71376 D37 -3.12019 0.00011 0.00635 -0.00029 0.00606 -3.11413 D38 -1.05094 0.00008 0.00682 -0.00077 0.00604 -1.04490 D39 1.09315 0.00016 0.00662 -0.00024 0.00638 1.09953 D40 -2.45557 -0.00006 -0.01242 0.01409 0.00167 -2.45390 D41 -0.28915 -0.00007 -0.01464 0.01638 0.00173 -0.28742 D42 1.66197 -0.00004 -0.01453 0.01733 0.00280 1.66477 D43 0.01858 -0.00007 -0.01312 0.01417 0.00104 0.01962 D44 2.18499 -0.00008 -0.01534 0.01646 0.00111 2.18610 D45 -2.14708 -0.00006 -0.01523 0.01741 0.00217 -2.14490 D46 -1.04324 0.00006 0.00032 -0.00065 -0.00033 -1.04357 D47 1.05955 0.00011 0.00010 -0.00053 -0.00043 1.05912 D48 -3.13367 0.00008 0.00029 -0.00080 -0.00051 -3.13418 D49 3.12375 -0.00004 0.00331 -0.00388 -0.00057 3.12318 D50 -1.05665 0.00001 0.00310 -0.00377 -0.00067 -1.05732 D51 1.03331 -0.00002 0.00328 -0.00403 -0.00075 1.03257 D52 1.07328 -0.00009 0.00386 -0.00618 -0.00232 1.07096 D53 -3.10712 -0.00004 0.00365 -0.00607 -0.00242 -3.10954 D54 -1.01716 -0.00007 0.00383 -0.00633 -0.00250 -1.01965 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.031997 0.001800 NO RMS Displacement 0.008612 0.001200 NO Predicted change in Energy=-5.883040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104382 0.938516 0.195669 2 6 0 0.225683 1.088546 1.493592 3 6 0 1.348150 0.378497 2.022474 4 6 0 2.195499 -0.394477 1.172743 5 6 0 1.865690 -0.535070 -0.131000 6 6 0 0.613337 -0.003509 -0.677312 7 1 0 0.742883 0.390894 -1.686686 8 1 0 2.508196 -1.107403 -0.789936 9 1 0 3.098203 -0.840370 1.562704 10 8 0 1.543006 0.525702 3.300712 11 6 0 2.623024 -0.159409 3.993272 12 1 0 2.512322 0.133971 5.031253 13 1 0 2.500899 -1.235726 3.885114 14 1 0 3.582819 0.174587 3.604122 15 1 0 -0.327328 1.733997 2.162482 16 6 0 -0.398915 -1.302116 -0.873071 17 8 0 -0.680145 -1.967575 0.071444 18 6 0 -0.872685 -1.493774 -2.286430 19 6 0 -1.830873 -2.664546 -2.463932 20 1 0 -1.364475 -3.604000 -2.165726 21 1 0 -2.732520 -2.529709 -1.866313 22 1 0 -2.122862 -2.743628 -3.511562 23 1 0 -1.322562 -0.544098 -2.600234 24 1 0 0.024549 -1.601537 -2.907395 25 1 0 -0.956342 1.465943 -0.216555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347612 0.000000 3 C 2.400144 1.429622 0.000000 4 C 2.832136 2.486459 1.427421 0.000000 5 C 2.481803 2.822242 2.395809 1.352142 0.000000 6 C 1.471267 2.460830 2.823956 2.465522 1.466084 7 H 2.135651 3.296724 3.758241 3.302006 2.130320 8 H 3.461613 3.904684 3.385743 2.111434 1.083778 9 H 3.910213 3.460761 2.181676 1.079706 2.116821 10 O 3.539152 2.306038 1.301357 2.408470 3.606384 11 C 4.802705 3.681445 2.408047 2.862415 4.210024 12 H 5.556736 4.319141 3.235405 3.907395 5.245437 13 H 5.012666 4.037106 2.721024 2.856208 4.125964 14 H 5.079034 4.069400 2.745347 2.856587 4.171724 15 H 2.133272 1.081592 2.159678 3.445960 3.901032 16 C 2.499878 3.421474 3.776358 3.426390 2.503491 17 O 2.965181 3.490402 3.663953 3.457864 2.928196 18 C 3.559093 4.707798 5.196553 4.752693 3.614373 19 C 4.799615 5.828989 6.284436 5.881351 4.862285 20 H 5.272425 6.159480 6.384327 5.841218 4.898204 21 H 4.815336 5.756014 6.342885 6.170936 5.304095 22 H 5.601429 6.727020 7.240245 6.790396 5.675780 23 H 3.391044 4.671403 5.417870 5.160862 4.032636 24 H 4.012168 5.161946 5.475040 4.776772 3.497931 25 H 1.083487 2.112869 3.392120 3.914769 3.460525 6 7 8 9 10 6 C 0.000000 7 H 1.091408 0.000000 8 H 2.195850 2.483019 0.000000 9 H 3.448560 4.197866 2.440149 0.000000 10 O 4.119347 5.052970 4.509104 2.702862 0.000000 11 C 5.086994 6.008302 4.877598 2.568495 1.454461 12 H 6.017705 6.951809 5.952081 3.650128 2.021831 13 H 5.088908 6.064773 4.676816 2.430363 2.088471 14 H 5.213465 6.008717 4.701708 2.330746 2.091931 15 H 3.459510 4.214899 4.983023 4.326819 2.500738 16 C 1.658119 2.198171 2.914810 4.286729 4.953023 17 O 2.468054 3.267783 3.412827 4.215490 4.646181 18 C 2.649229 2.553766 3.717409 5.568727 6.413268 19 C 4.030793 4.069895 4.904536 6.620967 7.402152 20 H 4.369285 4.541983 4.808676 6.438504 7.442434 21 H 4.357771 4.543193 5.535941 6.972040 7.369789 22 H 4.798751 4.622542 5.615263 7.525296 8.398463 23 H 2.781649 2.444349 4.274248 6.079555 6.646587 24 H 2.806000 2.444568 3.300955 5.478002 6.735833 25 H 2.198972 2.490859 4.353607 4.992412 4.416102 11 12 13 14 15 11 C 0.000000 12 H 1.084311 0.000000 13 H 1.088610 1.786011 0.000000 14 H 1.088209 1.784466 1.799580 0.000000 15 H 3.954915 4.342067 4.448099 4.449644 0.000000 16 C 5.841164 6.737855 5.572581 6.170909 4.293914 17 O 5.437014 6.261633 5.019832 5.936457 4.265977 18 C 7.309937 8.225346 7.038154 7.571892 5.523472 19 C 8.234585 9.103452 7.817682 8.613362 6.558318 20 H 8.105468 8.988798 7.560588 8.487908 6.950056 21 H 8.284619 9.065317 7.883018 8.781934 6.339979 22 H 9.247928 10.136331 8.852330 9.576207 7.447675 23 H 7.693501 8.567714 7.560221 7.941870 5.372493 24 H 7.513389 8.498420 7.239082 7.629925 6.078919 25 H 5.759885 6.430029 6.006265 6.071997 2.475345 16 17 18 19 20 16 C 0.000000 17 O 1.189132 0.000000 18 C 1.502922 2.412702 0.000000 19 C 2.537234 2.870205 1.523266 0.000000 20 H 2.811037 2.855017 2.170134 1.090425 0.000000 21 H 2.817663 2.878045 2.169941 1.090090 1.765020 22 H 3.465773 3.939750 2.150820 1.090432 1.768238 23 H 2.100192 3.094649 1.096698 2.184779 3.090882 24 H 2.099392 3.082866 1.096466 2.183859 2.547413 25 H 2.898946 3.456628 3.612659 4.782933 5.447032 21 22 23 24 25 21 H 0.000000 22 H 1.767566 0.000000 23 H 2.543476 2.511759 0.000000 24 H 3.089787 2.506145 1.739895 0.000000 25 H 4.673515 5.471593 3.139475 4.196689 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.040129 1.617865 -0.024300 2 6 0 1.210198 1.439540 0.445743 3 6 0 1.950749 0.279827 0.057839 4 6 0 1.433679 -0.632237 -0.910824 5 6 0 0.182048 -0.444595 -1.386741 6 6 0 -0.697879 0.605999 -0.865797 7 1 0 -1.303789 1.058685 -1.652639 8 1 0 -0.216998 -1.121547 -2.133114 9 1 0 2.043568 -1.446022 -1.273528 10 8 0 3.116938 0.154538 0.621609 11 6 0 3.975247 -0.989367 0.356578 12 1 0 4.847083 -0.828015 0.980757 13 1 0 3.462330 -1.905035 0.645609 14 1 0 4.257603 -1.004587 -0.694251 15 1 0 1.686694 2.146623 1.111195 16 6 0 -1.800448 -0.151771 0.113736 17 8 0 -1.414056 -0.782456 1.044850 18 6 0 -3.228663 0.061335 -0.302871 19 6 0 -4.246253 -0.603899 0.614906 20 1 0 -4.094994 -1.683066 0.654216 21 1 0 -4.174095 -0.214868 1.630654 22 1 0 -5.253953 -0.411767 0.245219 23 1 0 -3.380636 1.145583 -0.366561 24 1 0 -3.312433 -0.298008 -1.335389 25 1 0 -0.614730 2.489178 0.266545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3705753 0.4628226 0.4511148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.2160411571 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004821 0.000145 -0.000078 Ang= 0.55 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= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1830 73. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 1910 1226. Error on total polarization charges = 0.01662 SCF Done: E(RB3LYP) = -539.277943277 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240724 -0.000319874 -0.000369164 2 6 0.000626176 -0.000300934 0.000439357 3 6 -0.000031673 0.000422938 0.000368137 4 6 -0.000001443 -0.000044208 0.000049197 5 6 0.000447333 0.000127697 0.000343460 6 6 -0.000538623 0.000439588 -0.000313766 7 1 -0.000119911 -0.000318921 0.000078238 8 1 -0.000186488 -0.000052409 -0.000094928 9 1 0.000015028 -0.000129879 0.000119179 10 8 -0.000283041 -0.000252325 -0.000483399 11 6 0.000015722 0.000023416 -0.000217255 12 1 -0.000010102 -0.000011077 0.000010302 13 1 0.000110682 0.000158600 0.000019375 14 1 -0.000012814 0.000013005 0.000107886 15 1 0.000000539 0.000016936 0.000055624 16 6 0.000101997 0.000029824 -0.000566816 17 8 0.000011691 -0.000047983 0.000299848 18 6 -0.000252279 0.000249489 0.000315586 19 6 0.000268657 -0.000107111 0.000074510 20 1 -0.000062033 0.000042373 -0.000070767 21 1 -0.000100277 -0.000007551 0.000046177 22 1 0.000040545 0.000038640 -0.000041959 23 1 -0.000028460 -0.000072885 -0.000093961 24 1 0.000226170 0.000060290 -0.000094726 25 1 0.000003328 0.000042362 0.000019864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626176 RMS 0.000223173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575459 RMS 0.000152975 Search for a local minimum. Step number 81 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 1.73D-06 DEPred=-5.88D-06 R=-2.95D-01 Trust test=-2.95D-01 RLast= 2.66D-02 DXMaxT set to 8.17D-02 ITU= -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 ITU= 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 ITU= 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00243 0.00272 0.00585 0.00670 0.00873 Eigenvalues --- 0.01367 0.01499 0.01666 0.01900 0.02147 Eigenvalues --- 0.02332 0.02507 0.02813 0.03290 0.03932 Eigenvalues --- 0.04026 0.04635 0.05070 0.05474 0.05774 Eigenvalues --- 0.06029 0.09147 0.09996 0.10215 0.10542 Eigenvalues --- 0.11312 0.11619 0.12746 0.14423 0.15748 Eigenvalues --- 0.15929 0.16046 0.16092 0.16282 0.16652 Eigenvalues --- 0.17297 0.17625 0.18054 0.19204 0.21308 Eigenvalues --- 0.23272 0.24877 0.26373 0.29376 0.32295 Eigenvalues --- 0.32836 0.34242 0.34389 0.34647 0.34757 Eigenvalues --- 0.34862 0.34955 0.35096 0.35299 0.35443 Eigenvalues --- 0.35841 0.35886 0.36049 0.36972 0.38436 Eigenvalues --- 0.39331 0.41747 0.42889 0.47032 0.49579 Eigenvalues --- 0.53456 0.58973 0.85707 1.17091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.31638130D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42877 0.00035 0.08752 0.32796 0.00000 En-DIIS coefs: 0.00000 0.15540 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01789164 RMS(Int)= 0.00009112 Iteration 2 RMS(Cart)= 0.00026800 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54662 0.00037 0.00004 0.00000 0.00004 2.54666 R2 2.78029 -0.00025 -0.00154 0.00000 -0.00154 2.77875 R3 4.72408 -0.00017 -0.00477 0.00000 -0.00477 4.71932 R4 2.04749 0.00001 -0.00030 0.00000 -0.00030 2.04719 R5 2.70159 -0.00047 -0.00043 0.00000 -0.00043 2.70116 R6 2.04391 0.00004 -0.00000 0.00000 -0.00000 2.04391 R7 2.69743 -0.00003 0.00006 0.00000 0.00006 2.69749 R8 2.45921 -0.00058 -0.00033 0.00000 -0.00033 2.45888 R9 2.55518 0.00018 0.00048 0.00000 0.00048 2.55565 R10 2.04035 0.00011 0.00022 0.00000 0.00022 2.04057 R11 2.77050 0.00052 0.00010 0.00000 0.00010 2.77060 R12 2.04804 -0.00002 -0.00011 0.00000 -0.00011 2.04794 R13 2.06246 -0.00020 -0.00052 0.00000 -0.00052 2.06194 R14 2.74853 -0.00006 -0.00093 0.00000 -0.00093 2.74760 R15 2.04905 0.00001 0.00014 0.00000 0.00014 2.04919 R16 2.05717 -0.00017 0.00002 0.00000 0.00002 2.05719 R17 2.05642 -0.00005 -0.00009 0.00000 -0.00009 2.05632 R18 2.24713 0.00026 -0.00043 0.00000 -0.00043 2.24670 R19 2.84011 -0.00019 -0.00075 0.00000 -0.00075 2.83936 R20 2.87856 -0.00006 0.00070 0.00000 0.00070 2.87925 R21 2.07246 -0.00003 0.00046 0.00000 0.00046 2.07292 R22 2.07202 0.00023 -0.00038 0.00000 -0.00038 2.07164 R23 2.06060 -0.00009 0.00012 0.00000 0.00012 2.06072 R24 2.05997 0.00012 0.00003 0.00000 0.00003 2.06000 R25 2.06062 0.00003 -0.00007 0.00000 -0.00007 2.06055 A1 2.12149 0.00007 -0.00026 0.00000 -0.00027 2.12122 A2 2.14170 0.00019 -0.00884 0.00000 -0.00882 2.13288 A3 2.09998 -0.00005 0.00013 0.00000 0.00013 2.10011 A4 0.69184 -0.00035 0.00303 0.00000 0.00300 0.69484 A5 2.05954 -0.00002 -0.00017 0.00000 -0.00016 2.05938 A6 1.75281 0.00007 0.00280 0.00000 0.00280 1.75561 A7 2.08669 0.00017 -0.00011 0.00000 -0.00010 2.08659 A8 2.13748 -0.00005 -0.00029 0.00000 -0.00030 2.13718 A9 2.05901 -0.00012 0.00040 0.00000 0.00040 2.05941 A10 2.11159 0.00002 -0.00026 0.00000 -0.00026 2.11133 A11 2.00949 -0.00024 -0.00004 0.00000 -0.00004 2.00945 A12 2.16167 0.00021 0.00031 0.00000 0.00031 2.16198 A13 2.07773 -0.00012 -0.00023 0.00000 -0.00023 2.07750 A14 2.10011 0.00000 -0.00076 0.00000 -0.00076 2.09934 A15 2.10509 0.00012 0.00099 0.00000 0.00099 2.10608 A16 2.12934 0.00018 -0.00068 0.00000 -0.00068 2.12866 A17 2.09041 0.00008 0.00056 0.00000 0.00056 2.09097 A18 2.06159 -0.00027 0.00023 0.00000 0.00023 2.06182 A19 2.01280 -0.00031 -0.00006 0.00000 -0.00004 2.01276 A20 1.95549 0.00030 0.00409 0.00000 0.00410 1.95959 A21 1.95439 0.00004 0.00150 0.00000 0.00151 1.95590 A22 2.12422 0.00020 0.00013 0.00000 0.00013 2.12435 A23 1.82612 -0.00006 0.00035 0.00000 0.00035 1.82647 A24 1.91252 0.00011 0.00133 0.00000 0.00133 1.91385 A25 1.91780 0.00008 -0.00001 0.00000 -0.00001 1.91778 A26 1.92962 -0.00003 -0.00038 0.00000 -0.00038 1.92924 A27 1.92765 -0.00006 -0.00029 0.00000 -0.00029 1.92736 A28 1.94644 -0.00004 -0.00090 0.00000 -0.00090 1.94555 A29 1.76183 -0.00004 -0.01128 0.00000 -0.01126 1.75058 A30 2.15733 -0.00019 0.01263 0.00000 0.01265 2.16998 A31 2.21560 0.00024 0.00046 0.00000 0.00045 2.21605 A32 1.98875 0.00007 -0.00041 0.00000 -0.00041 1.98834 A33 1.86290 0.00008 -0.00178 0.00000 -0.00178 1.86112 A34 1.86206 -0.00010 0.00307 0.00000 0.00307 1.86513 A35 1.95431 -0.00007 -0.00033 0.00000 -0.00032 1.95398 A36 1.95326 0.00003 0.00019 0.00000 0.00019 1.95345 A37 1.83251 -0.00001 -0.00072 0.00000 -0.00072 1.83179 A38 1.94042 0.00011 0.00029 0.00000 0.00029 1.94071 A39 1.94050 0.00002 0.00032 0.00000 0.00032 1.94082 A40 1.91360 -0.00012 -0.00082 0.00000 -0.00082 1.91278 A41 1.88643 -0.00003 -0.00022 0.00000 -0.00022 1.88621 A42 1.89103 -0.00001 0.00013 0.00000 0.00013 1.89116 A43 1.89041 0.00002 0.00031 0.00000 0.00031 1.89072 D1 0.06571 0.00012 0.00286 0.00000 0.00286 0.06857 D2 -3.07898 0.00010 0.00288 0.00000 0.00288 -3.07610 D3 0.88927 -0.00023 0.00421 0.00000 0.00423 0.89349 D4 -2.25542 -0.00025 0.00423 0.00000 0.00424 -2.25118 D5 3.13496 0.00006 -0.00183 0.00000 -0.00183 3.13312 D6 -0.00973 0.00003 -0.00181 0.00000 -0.00182 -0.01155 D7 -0.22071 0.00000 -0.00695 0.00000 -0.00695 -0.22766 D8 -2.48378 -0.00006 -0.01301 0.00000 -0.01301 -2.49679 D9 -2.04708 -0.00012 0.00588 0.00000 0.00588 -2.04120 D10 1.97303 -0.00019 -0.00018 0.00000 -0.00018 1.97285 D11 2.99162 0.00007 -0.00238 0.00000 -0.00238 2.98924 D12 0.72854 0.00000 -0.00844 0.00000 -0.00843 0.72011 D13 0.44010 0.00010 0.00531 0.00000 0.00529 0.44539 D14 3.05316 0.00020 0.00680 0.00000 0.00681 3.05997 D15 2.21183 -0.00015 0.01573 0.00000 0.01572 2.22755 D16 -1.45830 -0.00005 0.01722 0.00000 0.01725 -1.44105 D17 -1.94647 -0.00008 0.01028 0.00000 0.01026 -1.93622 D18 0.66658 0.00002 0.01177 0.00000 0.01179 0.67837 D19 0.09728 -0.00010 0.00342 0.00000 0.00343 0.10071 D20 -3.07518 -0.00001 0.00390 0.00000 0.00390 -3.07128 D21 -3.04135 -0.00008 0.00341 0.00000 0.00341 -3.03794 D22 0.06937 0.00001 0.00388 0.00000 0.00388 0.07325 D23 -0.08917 0.00005 -0.00523 0.00000 -0.00523 -0.09439 D24 3.02798 0.00015 -0.00555 0.00000 -0.00556 3.02242 D25 3.08608 -0.00004 -0.00573 0.00000 -0.00573 3.08034 D26 -0.07996 0.00006 -0.00606 0.00000 -0.00606 -0.08603 D27 3.11361 0.00026 0.00501 0.00000 0.00501 3.11862 D28 -0.05985 0.00035 0.00548 0.00000 0.00548 -0.05437 D29 -0.08203 0.00002 0.00083 0.00000 0.00083 -0.08120 D30 3.12613 0.00012 -0.00123 0.00000 -0.00123 3.12489 D31 3.08408 -0.00008 0.00119 0.00000 0.00119 3.08527 D32 0.00905 0.00002 -0.00087 0.00000 -0.00088 0.00818 D33 0.22973 -0.00006 0.00503 0.00000 0.00503 0.23476 D34 2.49334 0.00014 0.01233 0.00000 0.01233 2.50567 D35 -2.97738 -0.00014 0.00707 0.00000 0.00707 -2.97031 D36 -0.71376 0.00005 0.01438 0.00000 0.01438 -0.69939 D37 -3.11413 0.00006 0.00404 0.00000 0.00404 -3.11008 D38 -1.04490 0.00005 0.00445 0.00000 0.00444 -1.04046 D39 1.09953 0.00013 0.00419 0.00000 0.00419 1.10373 D40 -2.45390 -0.00004 -0.01525 0.00000 -0.01523 -2.46913 D41 -0.28742 -0.00002 -0.01725 0.00000 -0.01723 -0.30465 D42 1.66477 -0.00005 -0.01749 0.00000 -0.01748 1.64729 D43 0.01962 -0.00005 -0.01508 0.00000 -0.01510 0.00452 D44 2.18610 -0.00003 -0.01708 0.00000 -0.01710 2.16900 D45 -2.14490 -0.00006 -0.01733 0.00000 -0.01734 -2.16224 D46 -1.04357 0.00003 0.00121 0.00000 0.00121 -1.04236 D47 1.05912 0.00008 0.00134 0.00000 0.00134 1.06046 D48 -3.13418 0.00005 0.00139 0.00000 0.00139 -3.13279 D49 3.12318 -0.00007 0.00410 0.00000 0.00411 3.12728 D50 -1.05732 -0.00002 0.00424 0.00000 0.00424 -1.05308 D51 1.03257 -0.00005 0.00429 0.00000 0.00429 1.03686 D52 1.07096 -0.00003 0.00510 0.00000 0.00510 1.07606 D53 -3.10954 0.00002 0.00524 0.00000 0.00524 -3.10430 D54 -1.01965 -0.00001 0.00529 0.00000 0.00529 -1.01436 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.068504 0.001800 NO RMS Displacement 0.018022 0.001200 NO Predicted change in Energy=-9.946132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098649 0.956174 0.191936 2 6 0 0.229812 1.097098 1.491308 3 6 0 1.346919 0.377607 2.018155 4 6 0 2.193513 -0.392177 1.164735 5 6 0 1.863834 -0.525177 -0.140099 6 6 0 0.612696 0.012616 -0.683230 7 1 0 0.738669 0.401379 -1.694945 8 1 0 2.505815 -1.093848 -0.802614 9 1 0 3.095414 -0.841024 1.553486 10 8 0 1.537515 0.512918 3.298171 11 6 0 2.615182 -0.177843 3.987736 12 1 0 2.498605 0.102312 5.028802 13 1 0 2.497679 -1.253252 3.866179 14 1 0 3.576142 0.163293 3.607904 15 1 0 -0.320885 1.742161 2.162477 16 6 0 -0.407980 -1.284165 -0.867296 17 8 0 -0.701318 -1.931324 0.085924 18 6 0 -0.870785 -1.496492 -2.280909 19 6 0 -1.819038 -2.677058 -2.449858 20 1 0 -1.348015 -3.609132 -2.135954 21 1 0 -2.726215 -2.541482 -1.860805 22 1 0 -2.102084 -2.771556 -3.498626 23 1 0 -1.327364 -0.553823 -2.606783 24 1 0 0.029286 -1.602916 -2.897631 25 1 0 -0.947577 1.489416 -0.218635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347632 0.000000 3 C 2.399892 1.429393 0.000000 4 C 2.831677 2.486105 1.427450 0.000000 5 C 2.481126 2.821931 2.395888 1.352394 0.000000 6 C 1.470452 2.459943 2.823080 2.465323 1.466137 7 H 2.137573 3.300783 3.762664 3.305158 2.131207 8 H 3.460485 3.904167 3.385994 2.111951 1.083722 9 H 3.909703 3.460038 2.181333 1.079822 2.117729 10 O 3.538672 2.305668 1.301183 2.408543 3.606359 11 C 4.801975 3.680709 2.407543 2.862355 4.210010 12 H 5.556085 4.318667 3.235145 3.907507 5.245399 13 H 5.012240 4.038240 2.720137 2.851625 4.120937 14 H 5.079525 4.068156 2.746391 2.861692 4.177740 15 H 2.133118 1.081591 2.159724 3.445735 3.900727 16 C 2.497354 3.411774 3.763905 3.419439 2.503201 17 O 2.951626 3.466042 3.641422 3.451500 2.933997 18 C 3.567455 4.708253 5.187718 4.741509 3.606198 19 C 4.810321 5.828793 6.270359 5.864003 4.850683 20 H 5.274658 6.147778 6.357152 5.812553 4.879569 21 H 4.832334 5.763161 6.337021 6.162559 5.300459 22 H 5.615156 6.730800 7.228259 6.772041 5.661663 23 H 3.409203 4.684516 5.423044 5.162079 4.033496 24 H 4.013819 5.156848 5.461097 4.759474 3.482969 25 H 1.083326 2.112833 3.391764 3.914148 3.459593 6 7 8 9 10 6 C 0.000000 7 H 1.091134 0.000000 8 H 2.196000 2.480879 0.000000 9 H 3.448984 4.201203 2.441875 0.000000 10 O 4.117906 5.057845 4.509517 2.702617 0.000000 11 C 5.085680 6.012458 4.878369 2.568269 1.453966 12 H 6.015979 6.956693 5.952837 3.650190 2.021726 13 H 5.084556 6.062839 4.671521 2.423999 2.088997 14 H 5.217139 6.018981 4.709424 2.336747 2.091452 15 H 3.458460 4.219011 4.982464 4.326062 2.500898 16 C 1.660512 2.200196 2.920720 4.281394 4.936150 17 O 2.469237 3.269030 3.431700 4.213984 4.615758 18 C 2.651547 2.556484 3.707952 5.555444 6.400295 19 C 4.033441 4.072902 4.891249 6.599214 7.381208 20 H 4.367133 4.542349 4.791289 6.404565 7.405897 21 H 4.365595 4.548995 5.530781 6.959907 7.356887 22 H 4.800843 4.625004 5.596062 7.500985 8.380388 23 H 2.790115 2.452010 4.270821 6.078757 6.649357 24 H 2.802478 2.442719 3.283510 5.458394 6.718592 25 H 2.198008 2.491333 4.352034 4.991707 4.415559 11 12 13 14 15 11 C 0.000000 12 H 1.084387 0.000000 13 H 1.088618 1.785846 0.000000 14 H 1.088159 1.784308 1.798997 0.000000 15 H 3.954551 4.342171 4.451899 4.446223 0.000000 16 C 5.825358 6.718223 5.554241 6.164071 4.283195 17 O 5.412763 6.229544 4.998369 5.923548 4.236897 18 C 7.292922 8.206147 7.013731 7.563608 5.525843 19 C 8.206765 9.071786 7.781619 8.594884 6.561066 20 H 8.061033 8.938962 7.507672 8.454018 6.940306 21 H 8.265757 9.041851 7.857923 8.771675 6.349961 22 H 9.220931 10.106557 8.814955 9.558156 7.456165 23 H 7.692380 8.565671 7.551119 7.948645 5.387985 24 H 7.491727 8.475475 7.208631 7.617195 6.075924 25 H 5.759042 6.429295 6.006474 6.071658 2.475140 16 17 18 19 20 16 C 0.000000 17 O 1.188903 0.000000 18 C 1.502523 2.412406 0.000000 19 C 2.536876 2.869775 1.523635 0.000000 20 H 2.810451 2.858322 2.170717 1.090487 0.000000 21 H 2.818177 2.874414 2.170509 1.090107 1.764942 22 H 3.464999 3.939180 2.150516 1.090394 1.768341 23 H 2.098686 3.088708 1.096943 2.185062 3.091444 24 H 2.101206 3.089213 1.096266 2.184166 2.549904 25 H 2.899082 3.443090 3.629672 4.805966 5.461837 21 22 23 24 25 21 H 0.000000 22 H 1.767747 0.000000 23 H 2.542451 2.512751 0.000000 24 H 3.090097 2.503927 1.739451 0.000000 25 H 4.701959 5.499738 3.165804 4.206400 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.035958 1.628195 0.004795 2 6 0 1.211916 1.431169 0.473948 3 6 0 1.945723 0.275736 0.062042 4 6 0 1.426805 -0.608462 -0.931202 5 6 0 0.176654 -0.402872 -1.404302 6 6 0 -0.698650 0.638464 -0.857471 7 1 0 -1.310707 1.106730 -1.629925 8 1 0 -0.223987 -1.057164 -2.169705 9 1 0 2.034828 -1.414683 -1.313733 10 8 0 3.107440 0.127706 0.629120 11 6 0 3.961054 -1.012397 0.336669 12 1 0 4.828004 -0.876436 0.973699 13 1 0 3.440850 -1.934165 0.591264 14 1 0 4.253527 -0.996509 -0.711327 15 1 0 1.690924 2.120201 1.156315 16 6 0 -1.794602 -0.141423 0.116163 17 8 0 -1.400343 -0.775006 1.041702 18 6 0 -3.224845 0.057988 -0.298825 19 6 0 -4.233188 -0.644732 0.601671 20 1 0 -4.063773 -1.721857 0.617889 21 1 0 -4.170349 -0.277068 1.625979 22 1 0 -5.242817 -0.461442 0.232872 23 1 0 -3.393002 1.141340 -0.335630 24 1 0 -3.303410 -0.276008 -1.340014 25 1 0 -0.606325 2.495472 0.314807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3507911 0.4649446 0.4532245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.6023143648 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999936 -0.011337 -0.000333 0.000075 Ang= -1.30 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= 11059200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 853. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1595 201. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1404 234. Error on total polarization charges = 0.01672 SCF Done: E(RB3LYP) = -539.277957680 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000304478 -0.000090326 -0.000331353 2 6 0.000521176 -0.000194860 0.000332549 3 6 -0.000126817 0.000241549 0.000186011 4 6 0.000016411 0.000008688 0.000055068 5 6 0.000492883 0.000194849 0.000316936 6 6 -0.000466793 0.000039848 -0.000248257 7 1 -0.000122460 -0.000132466 0.000056967 8 1 -0.000185072 -0.000126626 -0.000057023 9 1 -0.000024254 -0.000106661 -0.000021302 10 8 -0.000166747 -0.000065511 -0.000290211 11 6 0.000118644 -0.000058034 -0.000039318 12 1 -0.000018664 -0.000009751 -0.000029158 13 1 -0.000013501 0.000078801 0.000028178 14 1 0.000015333 -0.000008465 0.000045448 15 1 0.000009497 0.000003814 0.000071459 16 6 0.000326173 -0.000145182 -0.000272669 17 8 0.000045941 -0.000110855 0.000188534 18 6 -0.000407322 0.000285284 0.000144620 19 6 0.000233712 0.000037351 0.000092592 20 1 -0.000029342 0.000110745 -0.000108624 21 1 -0.000124926 0.000027796 0.000054220 22 1 -0.000005154 0.000016926 -0.000051391 23 1 -0.000047502 -0.000097473 -0.000097075 24 1 0.000281111 -0.000007211 0.000014195 25 1 -0.000017846 0.000107770 -0.000040396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521176 RMS 0.000179057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559260 RMS 0.000134730 Search for a local minimum. Step number 82 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -1.44D-05 DEPred=-9.95D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 1.3743D-01 1.9499D-01 Trust test= 1.45D+00 RLast= 6.50D-02 DXMaxT set to 1.37D-01 ITU= 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 ITU= 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 ITU= 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00246 0.00307 0.00574 0.00649 0.00813 Eigenvalues --- 0.01416 0.01478 0.01668 0.01895 0.02140 Eigenvalues --- 0.02332 0.02554 0.02842 0.03220 0.03993 Eigenvalues --- 0.04162 0.04520 0.05177 0.05511 0.05718 Eigenvalues --- 0.06101 0.09225 0.09987 0.10229 0.10519 Eigenvalues --- 0.11374 0.11695 0.12910 0.14467 0.15737 Eigenvalues --- 0.15971 0.16049 0.16081 0.16305 0.16652 Eigenvalues --- 0.17306 0.17468 0.17864 0.19058 0.21275 Eigenvalues --- 0.22950 0.24599 0.26338 0.29328 0.32262 Eigenvalues --- 0.32750 0.33903 0.34338 0.34645 0.34719 Eigenvalues --- 0.34839 0.34944 0.35103 0.35113 0.35447 Eigenvalues --- 0.35817 0.35954 0.36170 0.36860 0.38476 Eigenvalues --- 0.39431 0.41874 0.42808 0.46681 0.49056 Eigenvalues --- 0.53106 0.59912 0.84345 1.17407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.59041119D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15712 0.75328 -0.17626 -0.56389 -0.04963 RFO-DIIS coefs: -0.45319 0.17739 0.30779 -0.09082 -0.06178 Iteration 1 RMS(Cart)= 0.01544469 RMS(Int)= 0.00004376 Iteration 2 RMS(Cart)= 0.00011406 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54666 0.00033 -0.00000 0.00039 0.00038 2.54704 R2 2.77875 -0.00014 0.00070 -0.00006 0.00064 2.77939 R3 4.71932 -0.00009 0.00712 -0.00203 0.00508 4.72440 R4 2.04719 0.00008 0.00021 0.00008 0.00030 2.04749 R5 2.70116 -0.00033 -0.00013 -0.00024 -0.00037 2.70080 R6 2.04391 0.00004 0.00014 0.00005 0.00019 2.04410 R7 2.69749 0.00002 -0.00030 0.00014 -0.00015 2.69734 R8 2.45888 -0.00028 0.00062 -0.00074 -0.00012 2.45876 R9 2.55565 0.00006 -0.00034 -0.00001 -0.00036 2.55530 R10 2.04057 0.00002 0.00001 0.00004 0.00005 2.04062 R11 2.77060 0.00040 0.00038 0.00078 0.00117 2.77176 R12 2.04794 -0.00001 -0.00000 0.00009 0.00009 2.04803 R13 2.06194 -0.00011 -0.00005 -0.00017 -0.00023 2.06172 R14 2.74760 0.00004 0.00132 -0.00033 0.00099 2.74859 R15 2.04919 -0.00002 -0.00029 0.00022 -0.00007 2.04912 R16 2.05719 -0.00009 -0.00030 -0.00016 -0.00046 2.05673 R17 2.05632 -0.00001 0.00016 -0.00020 -0.00005 2.05628 R18 2.24670 0.00020 0.00021 0.00045 0.00066 2.24736 R19 2.83936 -0.00008 -0.00037 0.00055 0.00018 2.83953 R20 2.87925 -0.00018 -0.00049 -0.00001 -0.00051 2.87875 R21 2.07292 -0.00004 -0.00064 0.00007 -0.00057 2.07235 R22 2.07164 0.00023 0.00102 -0.00011 0.00091 2.07256 R23 2.06072 -0.00013 -0.00018 -0.00014 -0.00031 2.06041 R24 2.06000 0.00014 0.00014 0.00009 0.00023 2.06023 R25 2.06055 0.00005 0.00001 0.00020 0.00021 2.06075 A1 2.12122 0.00007 -0.00026 -0.00051 -0.00078 2.12044 A2 2.13288 0.00016 0.00605 0.00022 0.00625 2.13913 A3 2.10011 -0.00004 -0.00052 -0.00008 -0.00063 2.09948 A4 0.69484 -0.00043 -0.00247 -0.00053 -0.00299 0.69185 A5 2.05938 -0.00003 0.00124 0.00053 0.00179 2.06117 A6 1.75561 0.00012 0.00104 -0.00022 0.00079 1.75640 A7 2.08659 0.00009 0.00100 0.00056 0.00154 2.08813 A8 2.13718 0.00000 -0.00017 -0.00012 -0.00029 2.13689 A9 2.05941 -0.00009 -0.00082 -0.00044 -0.00126 2.05815 A10 2.11133 0.00001 0.00014 0.00004 0.00017 2.11150 A11 2.00945 -0.00016 0.00024 -0.00087 -0.00063 2.00882 A12 2.16198 0.00016 -0.00037 0.00085 0.00048 2.16246 A13 2.07750 -0.00004 -0.00023 -0.00040 -0.00064 2.07686 A14 2.09934 0.00007 0.00164 -0.00011 0.00153 2.10087 A15 2.10608 -0.00003 -0.00140 0.00056 -0.00083 2.10524 A16 2.12866 0.00012 0.00101 0.00045 0.00144 2.13010 A17 2.09097 0.00007 0.00008 0.00027 0.00034 2.09131 A18 2.06182 -0.00020 -0.00139 -0.00069 -0.00208 2.05974 A19 2.01276 -0.00025 -0.00006 -0.00006 -0.00012 2.01264 A20 1.95959 0.00015 -0.00172 0.00002 -0.00169 1.95790 A21 1.95590 0.00009 -0.00094 0.00042 -0.00049 1.95541 A22 2.12435 0.00017 -0.00026 0.00088 0.00062 2.12497 A23 1.82647 -0.00008 -0.00090 0.00029 -0.00060 1.82587 A24 1.91385 -0.00002 -0.00096 0.00085 -0.00010 1.91375 A25 1.91778 0.00009 -0.00019 -0.00035 -0.00054 1.91724 A26 1.92924 -0.00001 0.00048 -0.00049 -0.00001 1.92923 A27 1.92736 -0.00001 0.00030 -0.00027 0.00003 1.92739 A28 1.94555 0.00003 0.00111 -0.00001 0.00110 1.94665 A29 1.75058 0.00022 0.00698 0.00111 0.00810 1.75868 A30 2.16998 -0.00056 -0.00773 -0.00102 -0.00875 2.16123 A31 2.21605 0.00028 0.00045 0.00057 0.00101 2.21706 A32 1.98834 0.00013 -0.00006 0.00126 0.00119 1.98953 A33 1.86112 0.00010 0.00169 0.00130 0.00298 1.86410 A34 1.86513 -0.00019 -0.00441 0.00040 -0.00402 1.86111 A35 1.95398 -0.00015 0.00103 -0.00109 -0.00007 1.95391 A36 1.95345 0.00007 -0.00039 -0.00026 -0.00066 1.95279 A37 1.83179 0.00003 0.00222 -0.00172 0.00051 1.83230 A38 1.94071 0.00000 -0.00024 0.00074 0.00050 1.94121 A39 1.94082 0.00002 -0.00019 -0.00003 -0.00021 1.94061 A40 1.91278 -0.00004 0.00045 -0.00030 0.00016 1.91294 A41 1.88621 0.00003 0.00048 -0.00003 0.00046 1.88667 A42 1.89116 -0.00001 -0.00011 -0.00026 -0.00037 1.89080 A43 1.89072 0.00000 -0.00041 -0.00015 -0.00057 1.89015 D1 0.06857 0.00012 -0.00280 0.00111 -0.00169 0.06688 D2 -3.07610 0.00014 -0.00382 -0.00007 -0.00389 -3.07999 D3 0.89349 -0.00034 -0.00437 0.00037 -0.00399 0.88950 D4 -2.25118 -0.00031 -0.00538 -0.00081 -0.00619 -2.25737 D5 3.13312 0.00002 0.00425 0.00016 0.00440 3.13752 D6 -0.01155 0.00004 0.00323 -0.00103 0.00220 -0.00935 D7 -0.22766 -0.00004 0.00681 -0.00027 0.00654 -0.22113 D8 -2.49679 -0.00009 0.00982 -0.00084 0.00898 -2.48781 D9 -2.04120 -0.00008 -0.00233 -0.00099 -0.00333 -2.04453 D10 1.97285 -0.00013 0.00068 -0.00156 -0.00088 1.97197 D11 2.98924 0.00006 -0.00001 0.00069 0.00067 2.98991 D12 0.72011 0.00001 0.00300 0.00011 0.00312 0.72323 D13 0.44539 0.00011 -0.00038 -0.00034 -0.00072 0.44467 D14 3.05997 0.00018 0.00024 0.00107 0.00134 3.06131 D15 2.22755 -0.00012 -0.00841 -0.00161 -0.01002 2.21752 D16 -1.44105 -0.00005 -0.00779 -0.00019 -0.00797 -1.44902 D17 -1.93622 -0.00011 -0.00635 -0.00018 -0.00655 -1.94277 D18 0.67837 -0.00004 -0.00572 0.00124 -0.00449 0.67387 D19 0.10071 -0.00008 -0.00445 -0.00052 -0.00497 0.09574 D20 -3.07128 -0.00001 -0.00436 0.00035 -0.00401 -3.07529 D21 -3.03794 -0.00010 -0.00347 0.00061 -0.00287 -3.04081 D22 0.07325 -0.00003 -0.00339 0.00148 -0.00191 0.07134 D23 -0.09439 0.00003 0.00748 -0.00089 0.00659 -0.08780 D24 3.02242 0.00011 0.00801 0.00133 0.00934 3.03176 D25 3.08034 -0.00004 0.00738 -0.00180 0.00557 3.08591 D26 -0.08603 0.00004 0.00790 0.00042 0.00832 -0.07771 D27 3.11862 0.00000 0.00069 0.00084 0.00153 3.12014 D28 -0.05437 0.00007 0.00079 0.00172 0.00251 -0.05186 D29 -0.08120 -0.00000 -0.00324 0.00172 -0.00153 -0.08273 D30 3.12489 0.00012 0.00276 0.00115 0.00391 3.12881 D31 3.08527 -0.00008 -0.00381 -0.00050 -0.00432 3.08095 D32 0.00818 0.00005 0.00219 -0.00107 0.00112 0.00930 D33 0.23476 -0.00001 -0.00355 -0.00111 -0.00466 0.23010 D34 2.50567 0.00007 -0.00695 -0.00073 -0.00768 2.49799 D35 -2.97031 -0.00012 -0.00941 -0.00052 -0.00992 -2.98023 D36 -0.69939 -0.00005 -0.01281 -0.00014 -0.01294 -0.71233 D37 -3.11008 0.00002 0.00210 -0.00029 0.00180 -3.10828 D38 -1.04046 -0.00005 0.00170 -0.00028 0.00142 -1.03904 D39 1.10373 0.00003 0.00233 0.00004 0.00237 1.10610 D40 -2.46913 0.00005 0.00843 -0.00083 0.00761 -2.46153 D41 -0.30465 0.00002 0.01093 -0.00044 0.01051 -0.29414 D42 1.64729 0.00002 0.01226 -0.00163 0.01063 1.65792 D43 0.00452 0.00000 0.01008 0.00091 0.01098 0.01550 D44 2.16900 -0.00003 0.01258 0.00130 0.01388 2.18289 D45 -2.16224 -0.00003 0.01391 0.00010 0.01400 -2.14824 D46 -1.04236 0.00004 0.00041 0.00004 0.00046 -1.04191 D47 1.06046 0.00008 0.00074 0.00049 0.00123 1.06169 D48 -3.13279 0.00007 0.00041 0.00009 0.00050 -3.13229 D49 3.12728 -0.00007 -0.00254 -0.00177 -0.00431 3.12297 D50 -1.05308 -0.00003 -0.00221 -0.00132 -0.00353 -1.05661 D51 1.03686 -0.00004 -0.00255 -0.00172 -0.00427 1.03259 D52 1.07606 -0.00007 -0.00577 0.00130 -0.00447 1.07159 D53 -3.10430 -0.00002 -0.00545 0.00175 -0.00369 -3.10799 D54 -1.01436 -0.00004 -0.00578 0.00135 -0.00443 -1.01879 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.049723 0.001800 NO RMS Displacement 0.015398 0.001200 NO Predicted change in Energy=-1.405934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104633 0.943313 0.197061 2 6 0 0.227719 1.089739 1.495045 3 6 0 1.348358 0.376624 2.022534 4 6 0 2.192447 -0.398715 1.171798 5 6 0 1.860622 -0.536257 -0.131826 6 6 0 0.609054 0.000059 -0.677091 7 1 0 0.737121 0.391147 -1.687516 8 1 0 2.498223 -1.112109 -0.792441 9 1 0 3.092759 -0.850553 1.560839 10 8 0 1.543305 0.522381 3.300681 11 6 0 2.626281 -0.158993 3.992375 12 1 0 2.510447 0.127889 5.031651 13 1 0 2.513224 -1.235479 3.878557 14 1 0 3.584403 0.184855 3.607922 15 1 0 -0.321857 1.736991 2.165187 16 6 0 -0.405790 -1.297258 -0.870350 17 8 0 -0.692092 -1.957637 0.076357 18 6 0 -0.871869 -1.493970 -2.285245 19 6 0 -1.826178 -2.667615 -2.465525 20 1 0 -1.360396 -3.605368 -2.161439 21 1 0 -2.732715 -2.532665 -1.875120 22 1 0 -2.110311 -2.750250 -3.515114 23 1 0 -1.322087 -0.546632 -2.605364 24 1 0 0.029556 -1.601747 -2.900613 25 1 0 -0.954419 1.475953 -0.212933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347836 0.000000 3 C 2.400974 1.429199 0.000000 4 C 2.833324 2.485989 1.427371 0.000000 5 C 2.481838 2.820806 2.395210 1.352206 0.000000 6 C 1.470788 2.459877 2.824243 2.466687 1.466755 7 H 2.136602 3.297911 3.760093 3.304169 2.131315 8 H 3.461031 3.903322 3.385646 2.112029 1.083768 9 H 3.911670 3.460855 2.182214 1.079848 2.117088 10 O 3.539116 2.304991 1.301118 2.408723 3.606038 11 C 4.803892 3.680908 2.408370 2.863798 4.211603 12 H 5.556692 4.317821 3.235290 3.908568 5.246414 13 H 5.015348 4.038725 2.720405 2.851248 4.122859 14 H 5.081163 4.068217 2.747749 2.865798 4.180567 15 H 2.133221 1.081693 2.158835 3.445256 3.899634 16 C 2.500044 3.419676 3.774612 3.424702 2.502232 17 O 2.962294 3.485001 3.660576 3.456992 2.929165 18 C 3.562421 4.709060 5.194757 4.747712 3.608453 19 C 4.805402 5.832866 6.283928 5.876000 4.856061 20 H 5.275411 6.159222 6.379596 5.832305 4.890166 21 H 4.825263 5.765760 6.349080 6.172087 5.303155 22 H 5.607619 6.731537 7.239149 6.783110 5.667160 23 H 3.399370 4.678992 5.422280 5.161471 4.030897 24 H 4.011349 5.158021 5.467227 4.765492 3.486295 25 H 1.083483 2.112770 3.392436 3.915945 3.461216 6 7 8 9 10 6 C 0.000000 7 H 1.091013 0.000000 8 H 2.195264 2.482422 0.000000 9 H 3.449734 4.200317 2.441273 0.000000 10 O 4.119262 5.054628 4.509665 2.704220 0.000000 11 C 5.089049 6.011052 4.880502 2.570647 1.454492 12 H 6.018419 6.954221 5.954645 3.652803 2.021693 13 H 5.089827 6.064785 4.672651 2.419884 2.089199 14 H 5.219979 6.015915 4.714350 2.346131 2.091507 15 H 3.458623 4.216166 4.981746 4.326688 2.498691 16 C 1.658400 2.196524 2.910952 4.283698 4.950511 17 O 2.468449 3.266601 3.412893 4.213599 4.641525 18 C 2.647909 2.549470 3.705645 5.560992 6.411031 19 C 4.030551 4.065935 4.890731 6.611298 7.401259 20 H 4.368195 4.538316 4.793687 6.424558 7.436703 21 H 4.360893 4.541325 5.527466 6.969322 7.376080 22 H 4.797241 4.616964 5.597771 7.513061 8.397267 23 H 2.783238 2.441764 4.266289 6.077868 6.650912 24 H 2.801009 2.438007 3.283055 5.463704 6.727511 25 H 2.199580 2.492490 4.353692 4.993851 4.415134 11 12 13 14 15 11 C 0.000000 12 H 1.084349 0.000000 13 H 1.088374 1.785610 0.000000 14 H 1.088134 1.784274 1.799449 0.000000 15 H 3.952833 4.339098 4.450719 4.444039 0.000000 16 C 5.842534 6.735659 5.574637 6.178448 4.292808 17 O 5.438927 6.257844 5.025166 5.945640 4.260348 18 C 7.309428 8.222376 7.036912 7.576691 5.527022 19 C 8.235415 9.101033 7.818491 8.619613 6.565595 20 H 8.101884 8.981156 7.556643 8.491310 6.952630 21 H 8.293410 9.070434 7.893501 8.795148 6.353446 22 H 9.247287 10.133226 8.850874 9.580305 7.456522 23 H 7.698704 8.571306 7.564744 7.950701 5.382709 24 H 7.505852 8.489245 7.229101 7.628231 6.077252 25 H 5.760128 6.428703 6.009716 6.071801 2.474617 16 17 18 19 20 16 C 0.000000 17 O 1.189253 0.000000 18 C 1.502616 2.413394 0.000000 19 C 2.537709 2.872522 1.523367 0.000000 20 H 2.811682 2.858212 2.170711 1.090321 0.000000 21 H 2.819640 2.881502 2.170215 1.090229 1.765200 22 H 3.465740 3.941857 2.150477 1.090503 1.768060 23 H 2.100788 3.095069 1.096641 2.184544 3.091019 24 H 2.098620 3.083793 1.096750 2.183832 2.548105 25 H 2.902394 3.455726 3.622394 4.796176 5.457226 21 22 23 24 25 21 H 0.000000 22 H 1.767572 0.000000 23 H 2.543119 2.510951 0.000000 24 H 3.090046 2.505134 1.739936 0.000000 25 H 4.689800 5.486463 3.154324 4.202864 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.037857 1.620956 -0.025884 2 6 0 1.212478 1.438788 0.443306 3 6 0 1.950213 0.277304 0.056896 4 6 0 1.430101 -0.635745 -0.909133 5 6 0 0.178551 -0.444896 -1.384170 6 6 0 -0.698758 0.609451 -0.864506 7 1 0 -1.307472 1.059606 -1.650086 8 1 0 -0.225336 -1.123087 -2.126792 9 1 0 2.036217 -1.453792 -1.268987 10 8 0 3.115914 0.151008 0.620900 11 6 0 3.976523 -0.990382 0.352335 12 1 0 4.844591 -0.832844 0.982773 13 1 0 3.463762 -1.909003 0.631207 14 1 0 4.265130 -0.996751 -0.696808 15 1 0 1.692150 2.146188 1.106300 16 6 0 -1.800019 -0.146588 0.118306 17 8 0 -1.412546 -0.770769 1.053498 18 6 0 -3.227385 0.058770 -0.303959 19 6 0 -4.246080 -0.610282 0.609977 20 1 0 -4.089630 -1.688464 0.652959 21 1 0 -4.182152 -0.218045 1.625193 22 1 0 -5.252669 -0.424438 0.233896 23 1 0 -3.385590 1.141886 -0.370685 24 1 0 -3.304535 -0.303187 -1.336381 25 1 0 -0.608009 2.495761 0.263215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3707207 0.4629552 0.4511840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.2541078759 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999930 0.011793 0.000199 0.000019 Ang= 1.35 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= 10955763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1593 203. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1908 1228. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -539.277953556 A.U. after 10 cycles NFock= 10 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 -0.000021910 -0.000120305 -0.000064561 2 6 0.000244574 0.000046915 0.000254578 3 6 -0.000000311 0.000171947 0.000242621 4 6 -0.000005474 -0.000044200 -0.000034902 5 6 0.000087237 0.000060805 0.000016192 6 6 -0.000274220 0.000152121 0.000040858 7 1 0.000001446 -0.000070355 -0.000000190 8 1 -0.000032655 -0.000022284 -0.000010374 9 1 -0.000041455 -0.000062085 0.000069578 10 8 -0.000070742 -0.000183149 -0.000216417 11 6 -0.000067109 0.000132535 -0.000135634 12 1 -0.000002653 -0.000010655 0.000000184 13 1 0.000046656 0.000032402 -0.000004923 14 1 0.000063739 0.000029754 0.000026063 15 1 -0.000013739 -0.000044374 0.000022010 16 6 0.000111622 -0.000125136 -0.000193436 17 8 -0.000028219 0.000075798 -0.000051421 18 6 -0.000140787 -0.000084611 0.000088631 19 6 0.000099955 0.000020324 0.000038783 20 1 0.000009013 0.000021981 -0.000021969 21 1 -0.000026609 -0.000022801 0.000015820 22 1 0.000026748 0.000025151 -0.000004622 23 1 -0.000041824 0.000019455 0.000017076 24 1 0.000076464 0.000058084 -0.000046425 25 1 0.000000252 -0.000057318 -0.000047520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274220 RMS 0.000092979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314935 RMS 0.000075453 Search for a local minimum. Step number 83 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 4.12D-06 DEPred=-1.41D-05 R=-2.93D-01 Trust test=-2.93D-01 RLast= 4.83D-02 DXMaxT set to 6.87D-02 ITU= -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 ITU= 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 ITU= -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00241 0.00277 0.00587 0.00675 0.00780 Eigenvalues --- 0.01004 0.01465 0.01682 0.01862 0.02034 Eigenvalues --- 0.02338 0.02552 0.02746 0.03093 0.03771 Eigenvalues --- 0.04086 0.04536 0.05009 0.05484 0.05542 Eigenvalues --- 0.05903 0.09469 0.09969 0.10304 0.10624 Eigenvalues --- 0.11528 0.11814 0.13009 0.14758 0.15410 Eigenvalues --- 0.15938 0.16038 0.16102 0.16443 0.16650 Eigenvalues --- 0.17302 0.17689 0.18101 0.19194 0.21293 Eigenvalues --- 0.22883 0.24499 0.26402 0.29322 0.31741 Eigenvalues --- 0.32718 0.33423 0.34421 0.34606 0.34732 Eigenvalues --- 0.34874 0.34987 0.35049 0.35123 0.35455 Eigenvalues --- 0.35819 0.35969 0.36087 0.36926 0.38252 Eigenvalues --- 0.39241 0.41494 0.42711 0.47516 0.48838 Eigenvalues --- 0.52388 0.58157 0.80797 1.17916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.70003366D-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 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33685 0.58919 0.00000 0.01436 0.05960 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04086339 RMS(Int)= 0.00022913 Iteration 2 RMS(Cart)= 0.00061979 RMS(Int)= 0.00002590 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54704 0.00019 -0.00025 0.00140 0.00113 2.54817 R2 2.77939 -0.00018 -0.00043 0.00021 -0.00023 2.77916 R3 4.72440 0.00004 -0.00315 0.01122 0.00808 4.73247 R4 2.04749 -0.00001 -0.00020 0.00052 0.00032 2.04780 R5 2.70080 -0.00019 0.00024 -0.00166 -0.00143 2.69937 R6 2.04410 -0.00001 -0.00013 0.00048 0.00035 2.04445 R7 2.69734 0.00002 0.00010 0.00022 0.00033 2.69767 R8 2.45876 -0.00031 0.00004 -0.00062 -0.00058 2.45818 R9 2.55530 0.00008 0.00024 -0.00066 -0.00040 2.55490 R10 2.04062 0.00002 -0.00004 0.00054 0.00050 2.04112 R11 2.77176 0.00012 -0.00075 0.00337 0.00263 2.77439 R12 2.04803 0.00000 -0.00005 0.00023 0.00018 2.04821 R13 2.06172 -0.00002 0.00015 -0.00053 -0.00037 2.06134 R14 2.74859 -0.00013 -0.00069 0.00171 0.00102 2.74961 R15 2.04912 0.00000 0.00005 -0.00016 -0.00011 2.04901 R16 2.05673 -0.00004 0.00031 -0.00136 -0.00105 2.05568 R17 2.05628 0.00005 0.00004 -0.00007 -0.00003 2.05625 R18 2.24736 -0.00008 -0.00042 0.00170 0.00127 2.24864 R19 2.83953 -0.00009 -0.00008 -0.00067 -0.00075 2.83879 R20 2.87875 -0.00011 0.00031 -0.00072 -0.00041 2.87834 R21 2.07235 0.00003 0.00034 -0.00063 -0.00029 2.07206 R22 2.07256 0.00008 -0.00060 0.00252 0.00192 2.07447 R23 2.06041 -0.00003 0.00020 -0.00092 -0.00072 2.05969 R24 2.06023 0.00004 -0.00016 0.00074 0.00058 2.06082 R25 2.06075 -0.00000 -0.00013 0.00027 0.00014 2.06089 A1 2.12044 0.00010 0.00048 0.00025 0.00075 2.12119 A2 2.13913 0.00019 -0.00421 0.02375 0.01944 2.15858 A3 2.09948 -0.00001 0.00044 -0.00259 -0.00220 2.09728 A4 0.69185 -0.00020 0.00194 -0.00786 -0.00576 0.68608 A5 2.06117 -0.00009 -0.00117 0.00334 0.00214 2.06331 A6 1.75640 -0.00004 -0.00043 -0.00352 -0.00396 1.75243 A7 2.08813 -0.00001 -0.00101 0.00358 0.00249 2.09063 A8 2.13689 0.00002 0.00016 -0.00044 -0.00024 2.13665 A9 2.05815 -0.00001 0.00085 -0.00317 -0.00228 2.05587 A10 2.11150 0.00000 -0.00011 0.00027 0.00010 2.11160 A11 2.00882 -0.00008 0.00040 -0.00199 -0.00156 2.00726 A12 2.16246 0.00008 -0.00031 0.00186 0.00157 2.16403 A13 2.07686 -0.00001 0.00042 -0.00130 -0.00092 2.07594 A14 2.10087 -0.00005 -0.00103 0.00386 0.00285 2.10372 A15 2.10524 0.00006 0.00058 -0.00242 -0.00183 2.10341 A16 2.13010 0.00003 -0.00098 0.00456 0.00353 2.13363 A17 2.09131 0.00000 -0.00020 0.00053 0.00033 2.09165 A18 2.05974 -0.00003 0.00138 -0.00580 -0.00441 2.05533 A19 2.01264 -0.00010 0.00011 -0.00128 -0.00126 2.01138 A20 1.95790 0.00013 0.00110 -0.00295 -0.00183 1.95607 A21 1.95541 -0.00002 0.00039 -0.00386 -0.00346 1.95195 A22 2.12497 0.00007 -0.00040 0.00243 0.00203 2.12700 A23 1.82587 -0.00003 0.00041 -0.00218 -0.00176 1.82410 A24 1.91375 0.00003 0.00004 0.00138 0.00142 1.91517 A25 1.91724 0.00005 0.00039 -0.00217 -0.00178 1.91546 A26 1.92923 -0.00001 0.00000 -0.00034 -0.00034 1.92889 A27 1.92739 -0.00003 -0.00002 0.00002 -0.00000 1.92739 A28 1.94665 -0.00002 -0.00074 0.00294 0.00220 1.94884 A29 1.75868 0.00005 -0.00568 0.01887 0.01318 1.77186 A30 2.16123 -0.00010 0.00630 -0.02307 -0.01677 2.14446 A31 2.21706 0.00003 -0.00065 0.00210 0.00146 2.21852 A32 1.98953 0.00003 -0.00073 0.00172 0.00098 1.99051 A33 1.86410 -0.00002 -0.00186 0.00478 0.00291 1.86702 A34 1.86111 -0.00002 0.00258 -0.00683 -0.00425 1.85686 A35 1.95391 0.00000 0.00006 -0.00074 -0.00068 1.95323 A36 1.95279 0.00001 0.00038 -0.00096 -0.00057 1.95222 A37 1.83230 -0.00000 -0.00038 0.00202 0.00164 1.83394 A38 1.94121 -0.00000 -0.00031 0.00061 0.00029 1.94150 A39 1.94061 0.00003 0.00014 -0.00012 0.00002 1.94063 A40 1.91294 -0.00006 -0.00012 0.00022 0.00010 1.91304 A41 1.88667 -0.00000 -0.00030 0.00106 0.00076 1.88743 A42 1.89080 0.00002 0.00023 -0.00047 -0.00024 1.89056 A43 1.89015 0.00001 0.00038 -0.00135 -0.00097 1.88918 D1 0.06688 0.00005 0.00103 -0.00525 -0.00422 0.06266 D2 -3.07999 0.00004 0.00255 -0.01071 -0.00815 -3.08814 D3 0.88950 -0.00012 0.00247 -0.00892 -0.00650 0.88300 D4 -2.25737 -0.00013 0.00400 -0.01438 -0.01043 -2.26780 D5 3.13752 0.00002 -0.00298 0.01163 0.00863 -3.13703 D6 -0.00935 0.00002 -0.00146 0.00618 0.00470 -0.00465 D7 -0.22113 0.00002 -0.00433 0.02421 0.01986 -0.20127 D8 -2.48781 0.00002 -0.00605 0.03379 0.02774 -2.46007 D9 -2.04453 -0.00011 0.00229 -0.01100 -0.00872 -2.05325 D10 1.97197 -0.00011 0.00057 -0.00142 -0.00084 1.97112 D11 2.98991 0.00005 -0.00047 0.00792 0.00742 2.99733 D12 0.72323 0.00004 -0.00219 0.01750 0.01530 0.73852 D13 0.44467 0.00008 0.00107 0.00325 0.00437 0.44903 D14 3.06131 0.00006 0.00000 0.00331 0.00335 3.06466 D15 2.21752 -0.00005 0.00723 -0.02569 -0.01848 2.19904 D16 -1.44902 -0.00007 0.00617 -0.02562 -0.01950 -1.46852 D17 -1.94277 -0.00003 0.00486 -0.01148 -0.00661 -1.94938 D18 0.67387 -0.00005 0.00379 -0.01141 -0.00763 0.66625 D19 0.09574 -0.00007 0.00344 -0.01989 -0.01647 0.07927 D20 -3.07529 -0.00005 0.00276 -0.01472 -0.01198 -3.08727 D21 -3.04081 -0.00007 0.00199 -0.01468 -0.01273 -3.05353 D22 0.07134 -0.00005 0.00130 -0.00951 -0.00823 0.06311 D23 -0.08780 0.00005 -0.00447 0.02523 0.02075 -0.06706 D24 3.03176 0.00009 -0.00625 0.03268 0.02644 3.05820 D25 3.08591 0.00003 -0.00374 0.01966 0.01589 3.10181 D26 -0.07771 0.00007 -0.00552 0.02711 0.02159 -0.05612 D27 3.12014 0.00020 -0.00139 0.01655 0.01516 3.13530 D28 -0.05186 0.00022 -0.00209 0.02186 0.01978 -0.03208 D29 -0.08273 0.00001 0.00103 -0.00533 -0.00429 -0.08702 D30 3.12881 0.00003 -0.00253 0.00719 0.00466 3.13347 D31 3.08095 -0.00003 0.00283 -0.01288 -0.01004 3.07090 D32 0.00930 -0.00001 -0.00073 -0.00036 -0.00109 0.00821 D33 0.23010 -0.00006 0.00313 -0.01832 -0.01520 0.21490 D34 2.49799 0.00002 0.00519 -0.02745 -0.02227 2.47572 D35 -2.98023 -0.00007 0.00657 -0.03039 -0.02380 -3.00403 D36 -0.71233 0.00000 0.00864 -0.03951 -0.03087 -0.74321 D37 -3.10828 0.00004 -0.00140 0.01611 0.01472 -3.09356 D38 -1.03904 0.00003 -0.00115 0.01520 0.01405 -1.02499 D39 1.10610 0.00006 -0.00179 0.01836 0.01657 1.12266 D40 -2.46153 -0.00002 -0.00478 0.00577 0.00098 -2.46054 D41 -0.29414 -0.00001 -0.00658 0.00953 0.00294 -0.29119 D42 1.65792 -0.00003 -0.00669 0.01090 0.00420 1.66212 D43 0.01550 -0.00005 -0.00667 0.00743 0.00078 0.01628 D44 2.18289 -0.00004 -0.00846 0.01119 0.00274 2.18562 D45 -2.14824 -0.00007 -0.00858 0.01256 0.00399 -2.14425 D46 -1.04191 -0.00001 -0.00029 0.00503 0.00473 -1.03717 D47 1.06169 0.00000 -0.00079 0.00670 0.00591 1.06761 D48 -3.13229 -0.00000 -0.00031 0.00509 0.00478 -3.12751 D49 3.12297 -0.00001 0.00267 -0.00201 0.00066 3.12364 D50 -1.05661 0.00001 0.00218 -0.00033 0.00184 -1.05477 D51 1.03259 0.00001 0.00266 -0.00195 0.00071 1.03330 D52 1.07159 -0.00001 0.00286 -0.00344 -0.00058 1.07101 D53 -3.10799 0.00000 0.00237 -0.00177 0.00060 -3.10740 D54 -1.01879 0.00000 0.00285 -0.00338 -0.00054 -1.01933 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.140237 0.001800 NO RMS Displacement 0.040635 0.001200 NO Predicted change in Energy=-1.868811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113735 0.911237 0.210119 2 6 0 0.225921 1.071638 1.505180 3 6 0 1.351848 0.370578 2.035515 4 6 0 2.185005 -0.425931 1.193309 5 6 0 1.849301 -0.573764 -0.107972 6 6 0 0.601697 -0.032871 -0.661475 7 1 0 0.742743 0.364273 -1.667588 8 1 0 2.475568 -1.169117 -0.762270 9 1 0 3.077635 -0.890601 1.585660 10 8 0 1.557868 0.543749 3.308181 11 6 0 2.658450 -0.106020 4.003624 12 1 0 2.536789 0.188638 5.039992 13 1 0 2.571260 -1.185511 3.901403 14 1 0 3.606435 0.259065 3.613701 15 1 0 -0.320689 1.725643 2.171479 16 6 0 -0.409162 -1.323161 -0.881574 17 8 0 -0.691464 -2.007395 0.050121 18 6 0 -0.881052 -1.482061 -2.298874 19 6 0 -1.838080 -2.648520 -2.507334 20 1 0 -1.375142 -3.594253 -2.225815 21 1 0 -2.745226 -2.524861 -1.914826 22 1 0 -2.122165 -2.705463 -3.558720 23 1 0 -1.329632 -0.526632 -2.595887 24 1 0 0.021161 -1.578271 -2.916808 25 1 0 -0.964164 1.443315 -0.199712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348436 0.000000 3 C 2.402564 1.428443 0.000000 4 C 2.835293 2.485556 1.427547 0.000000 5 C 2.481918 2.818683 2.394531 1.351993 0.000000 6 C 1.470666 2.460801 2.828295 2.470139 1.468144 7 H 2.135066 3.291494 3.752868 3.299890 2.129973 8 H 3.460911 3.901696 3.385411 2.112117 1.083864 9 H 3.914534 3.462532 2.184327 1.080113 2.116029 10 O 3.539391 2.302946 1.300812 2.409620 3.606088 11 C 4.807338 3.680529 2.409939 2.867815 4.216483 12 H 5.556537 4.314475 3.234822 3.911320 5.249327 13 H 5.023059 4.041932 2.718440 2.839001 4.119532 14 H 5.084227 4.066203 2.754319 2.889288 4.199045 15 H 2.133781 1.081878 2.156865 3.444502 3.897695 16 C 2.504318 3.440202 3.805170 3.440910 2.502141 17 O 2.979561 3.526930 3.711019 3.475914 2.921605 18 C 3.551295 4.713555 5.215845 4.765654 3.616612 19 C 4.798936 5.848073 6.318866 5.900837 4.863983 20 H 5.274880 6.185004 6.427697 5.865434 4.899555 21 H 4.821505 5.784373 6.385513 6.194609 5.308594 22 H 5.596290 6.739666 7.268168 6.806597 5.676649 23 H 3.379281 4.668294 5.426343 5.169218 4.037023 24 H 3.999190 5.159256 5.485822 4.785725 3.498669 25 H 1.083650 2.112133 3.392774 3.918144 3.463034 6 7 8 9 10 6 C 0.000000 7 H 1.090816 0.000000 8 H 2.193766 2.484667 0.000000 9 H 3.451896 4.196433 2.439842 0.000000 10 O 4.123702 5.045287 4.510505 2.708160 0.000000 11 C 5.098895 6.004477 4.886447 2.576399 1.455033 12 H 6.024979 6.945580 5.959320 3.659191 2.020782 13 H 5.101726 6.062917 4.664683 2.388734 2.090266 14 H 5.233623 6.008645 4.740009 2.390463 2.090698 15 H 3.459595 4.209828 4.980520 4.328570 2.493580 16 C 1.653823 2.189095 2.891303 4.293263 4.990852 17 O 2.465234 3.260718 3.375319 4.220333 4.709860 18 C 2.641926 2.538539 3.704860 5.577690 6.441374 19 C 4.025088 4.054966 4.882770 6.633787 7.452735 20 H 4.363312 4.524044 4.780294 6.454788 7.506711 21 H 4.356925 4.535873 5.515716 6.987840 7.430530 22 H 4.791263 4.605145 5.596396 7.536331 8.441229 23 H 2.777730 2.439301 4.272527 6.086198 6.658933 24 H 2.794962 2.419650 3.291437 5.485175 6.753882 25 H 2.200970 2.496502 4.355804 4.997084 4.413069 11 12 13 14 15 11 C 0.000000 12 H 1.084290 0.000000 13 H 1.087820 1.784898 0.000000 14 H 1.088119 1.784211 1.800322 0.000000 15 H 3.948039 4.330812 4.453181 4.433189 0.000000 16 C 5.895493 6.784476 5.637262 6.231851 4.315573 17 O 5.519722 6.335849 5.114022 6.025602 4.309664 18 C 7.358195 8.266307 7.102804 7.624146 5.530590 19 C 8.311177 9.173390 7.915465 8.692748 6.582330 20 H 8.200216 9.077744 7.675866 8.588604 6.982074 21 H 8.371293 9.145067 7.992959 8.868960 6.375190 22 H 9.316675 10.198997 8.943820 9.646187 7.464261 23 H 7.722386 8.588799 7.606961 7.971265 5.368285 24 H 7.550840 8.530007 7.290080 7.673171 6.076460 25 H 5.761232 6.425371 6.019060 6.069180 2.473119 16 17 18 19 20 16 C 0.000000 17 O 1.189927 0.000000 18 C 1.502221 2.414477 0.000000 19 C 2.538007 2.875126 1.523150 0.000000 20 H 2.810330 2.857520 2.170441 1.089942 0.000000 21 H 2.822921 2.889071 2.170269 1.090536 1.765628 22 H 3.465869 3.944356 2.150415 1.090578 1.767661 23 H 2.102521 3.098593 1.096488 2.183752 3.090198 24 H 2.095814 3.081339 1.097764 2.184006 2.547806 25 H 2.902818 3.470472 3.601557 4.778281 5.445281 21 22 23 24 25 21 H 0.000000 22 H 1.767261 0.000000 23 H 2.541785 2.510470 0.000000 24 H 3.090776 2.505286 1.741716 0.000000 25 H 4.675491 5.462258 3.123445 4.181322 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.039644 1.596813 -0.108031 2 6 0 1.216205 1.453605 0.361663 3 6 0 1.962421 0.277474 0.044918 4 6 0 1.436617 -0.709899 -0.841939 5 6 0 0.182067 -0.556556 -1.322018 6 6 0 -0.697934 0.532590 -0.880651 7 1 0 -1.293611 0.931444 -1.702822 8 1 0 -0.228931 -1.293494 -2.002287 9 1 0 2.036866 -1.558062 -1.136840 10 8 0 3.138015 0.206728 0.597264 11 6 0 4.020545 -0.929993 0.382495 12 1 0 4.885581 -0.723407 1.002752 13 1 0 3.527972 -1.843889 0.707328 14 1 0 4.307910 -0.979425 -0.665828 15 1 0 1.696533 2.206605 0.972184 16 6 0 -1.817656 -0.151157 0.126247 17 8 0 -1.449586 -0.736199 1.094841 18 6 0 -3.236424 0.064416 -0.317931 19 6 0 -4.277813 -0.533738 0.618930 20 1 0 -4.144335 -1.610580 0.721733 21 1 0 -4.216983 -0.087682 1.612209 22 1 0 -5.276578 -0.348442 0.222075 23 1 0 -3.371768 1.145242 -0.443558 24 1 0 -3.310623 -0.352293 -1.330815 25 1 0 -0.609778 2.488424 0.124939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4278203 0.4575571 0.4456355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.3656795556 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.75D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999508 0.031376 0.000531 0.000114 Ang= 3.60 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= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 266 252. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1891 1744. Error on total polarization charges = 0.01612 SCF Done: E(RB3LYP) = -539.277880039 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000101862 0.000520616 0.000372620 2 6 -0.000413947 0.000221982 -0.000201653 3 6 0.000283672 -0.000376880 0.000297528 4 6 -0.000052982 -0.000038835 -0.000157758 5 6 -0.000675939 -0.000563945 -0.000371655 6 6 0.000750776 -0.000195219 0.000656887 7 1 0.000214531 0.000268431 -0.000208914 8 1 0.000249248 0.000343927 0.000113872 9 1 0.000124117 0.000373814 0.000010266 10 8 0.000233746 -0.000107531 -0.000114851 11 6 -0.000537029 0.000401001 -0.000136326 12 1 0.000077920 -0.000047911 0.000102341 13 1 0.000134360 -0.000267914 -0.000033479 14 1 0.000120321 -0.000029342 -0.000029010 15 1 -0.000092229 -0.000043475 -0.000186156 16 6 -0.000548615 0.000462095 0.000463503 17 8 -0.000079038 -0.000006591 -0.000450615 18 6 0.000502661 -0.000969645 -0.000296103 19 6 -0.000315364 0.000260804 -0.000088167 20 1 0.000013373 -0.000136435 0.000047491 21 1 0.000207377 -0.000106651 0.000031833 22 1 0.000043157 0.000020478 0.000001717 23 1 0.000111496 0.000120788 0.000196269 24 1 -0.000490682 0.000172836 0.000035248 25 1 0.000037208 -0.000276399 -0.000054889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969645 RMS 0.000307422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788855 RMS 0.000205608 Search for a local minimum. Step number 84 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 7.35D-05 DEPred=-1.87D-05 R=-3.93D+00 Trust test=-3.93D+00 RLast= 1.01D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 ITU= 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 ITU= 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00186 0.00255 0.00579 0.00654 0.00696 Eigenvalues --- 0.01397 0.01599 0.01680 0.01892 0.02019 Eigenvalues --- 0.02474 0.02549 0.02844 0.02950 0.03723 Eigenvalues --- 0.04113 0.04550 0.04934 0.05420 0.05521 Eigenvalues --- 0.05846 0.09370 0.09981 0.10348 0.10667 Eigenvalues --- 0.11527 0.11768 0.12829 0.14748 0.15528 Eigenvalues --- 0.15976 0.16046 0.16115 0.16549 0.16645 Eigenvalues --- 0.17293 0.17667 0.17911 0.19075 0.21431 Eigenvalues --- 0.23014 0.24544 0.26436 0.29335 0.31596 Eigenvalues --- 0.32778 0.33531 0.34493 0.34645 0.34755 Eigenvalues --- 0.34908 0.34987 0.35083 0.35151 0.35533 Eigenvalues --- 0.35914 0.35971 0.36112 0.36662 0.38363 Eigenvalues --- 0.39260 0.41538 0.42719 0.47418 0.48891 Eigenvalues --- 0.52761 0.62802 0.82809 1.18054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.41279220D-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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23506 0.00000 0.76494 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04206841 RMS(Int)= 0.00025658 Iteration 2 RMS(Cart)= 0.00072936 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54817 -0.00033 -0.00116 0.00000 -0.00116 2.54702 R2 2.77916 0.00031 -0.00031 0.00000 -0.00030 2.77885 R3 4.73247 0.00023 -0.01007 0.00000 -0.01007 4.72241 R4 2.04780 -0.00015 -0.00047 0.00000 -0.00047 2.04733 R5 2.69937 0.00040 0.00137 0.00000 0.00138 2.70074 R6 2.04445 -0.00010 -0.00041 0.00000 -0.00041 2.04404 R7 2.69767 -0.00011 -0.00014 0.00000 -0.00014 2.69753 R8 2.45818 -0.00020 0.00054 0.00000 0.00054 2.45871 R9 2.55490 -0.00012 0.00058 0.00000 0.00057 2.55547 R10 2.04112 -0.00005 -0.00042 0.00000 -0.00042 2.04070 R11 2.77439 -0.00042 -0.00290 0.00000 -0.00290 2.77149 R12 2.04821 -0.00011 -0.00021 0.00000 -0.00021 2.04800 R13 2.06134 0.00032 0.00046 0.00000 0.00046 2.06180 R14 2.74961 -0.00023 -0.00154 0.00000 -0.00154 2.74807 R15 2.04901 0.00008 0.00014 0.00000 0.00014 2.04915 R16 2.05568 0.00026 0.00115 0.00000 0.00115 2.05684 R17 2.05625 0.00010 0.00006 0.00000 0.00006 2.05630 R18 2.24864 -0.00033 -0.00148 0.00000 -0.00148 2.24716 R19 2.83879 0.00011 0.00044 0.00000 0.00044 2.83922 R20 2.87834 0.00001 0.00070 0.00000 0.00070 2.87904 R21 2.07206 0.00001 0.00066 0.00000 0.00066 2.07272 R22 2.07447 -0.00044 -0.00217 0.00000 -0.00217 2.07231 R23 2.05969 0.00013 0.00079 0.00000 0.00079 2.06048 R24 2.06082 -0.00016 -0.00062 0.00000 -0.00062 2.06019 R25 2.06089 -0.00002 -0.00027 0.00000 -0.00027 2.06063 A1 2.12119 -0.00024 0.00002 0.00000 0.00001 2.12120 A2 2.15858 -0.00018 -0.01966 0.00000 -0.01962 2.13896 A3 2.09728 0.00023 0.00217 0.00000 0.00219 2.09947 A4 0.68608 0.00079 0.00670 0.00000 0.00664 0.69272 A5 2.06331 0.00003 -0.00300 0.00000 -0.00299 2.06032 A6 1.75243 -0.00040 0.00243 0.00000 0.00243 1.75487 A7 2.09063 -0.00001 -0.00309 0.00000 -0.00306 2.08757 A8 2.13665 -0.00019 0.00040 0.00000 0.00039 2.13704 A9 2.05587 0.00019 0.00271 0.00000 0.00269 2.05856 A10 2.11160 -0.00000 -0.00021 0.00000 -0.00019 2.11141 A11 2.00726 0.00011 0.00167 0.00000 0.00167 2.00892 A12 2.16403 -0.00012 -0.00157 0.00000 -0.00158 2.16245 A13 2.07594 0.00006 0.00119 0.00000 0.00120 2.07714 A14 2.10372 -0.00016 -0.00335 0.00000 -0.00335 2.10037 A15 2.10341 0.00010 0.00204 0.00000 0.00204 2.10545 A16 2.13363 -0.00013 -0.00380 0.00000 -0.00379 2.12984 A17 2.09165 -0.00013 -0.00052 0.00000 -0.00052 2.09113 A18 2.05533 0.00028 0.00497 0.00000 0.00497 2.06029 A19 2.01138 0.00033 0.00105 0.00000 0.00108 2.01247 A20 1.95607 -0.00019 0.00270 0.00000 0.00269 1.95876 A21 1.95195 -0.00019 0.00303 0.00000 0.00302 1.95497 A22 2.12700 -0.00009 -0.00202 0.00000 -0.00202 2.12497 A23 1.82410 0.00016 0.00181 0.00000 0.00181 1.82591 A24 1.91517 0.00013 -0.00101 0.00000 -0.00101 1.91416 A25 1.91546 0.00002 0.00178 0.00000 0.00178 1.91724 A26 1.92889 -0.00007 0.00026 0.00000 0.00026 1.92916 A27 1.92739 -0.00006 -0.00002 0.00000 -0.00002 1.92737 A28 1.94884 -0.00016 -0.00252 0.00000 -0.00252 1.94632 A29 1.77186 0.00010 -0.01628 0.00000 -0.01628 1.75558 A30 2.14446 0.00041 0.01952 0.00000 0.01952 2.16398 A31 2.21852 -0.00052 -0.00189 0.00000 -0.00190 2.21662 A32 1.99051 0.00006 -0.00166 0.00000 -0.00166 1.98885 A33 1.86702 -0.00031 -0.00451 0.00000 -0.00451 1.86251 A34 1.85686 0.00022 0.00632 0.00000 0.00632 1.86319 A35 1.95323 0.00013 0.00058 0.00000 0.00058 1.95381 A36 1.95222 -0.00005 0.00094 0.00000 0.00094 1.95316 A37 1.83394 -0.00006 -0.00165 0.00000 -0.00165 1.83229 A38 1.94150 0.00006 -0.00061 0.00000 -0.00061 1.94090 A39 1.94063 -0.00001 0.00015 0.00000 0.00015 1.94078 A40 1.91304 -0.00004 -0.00020 0.00000 -0.00020 1.91284 A41 1.88743 -0.00008 -0.00093 0.00000 -0.00093 1.88650 A42 1.89056 0.00000 0.00046 0.00000 0.00046 1.89102 A43 1.88918 0.00007 0.00118 0.00000 0.00118 1.89035 D1 0.06266 -0.00018 0.00452 0.00000 0.00452 0.06718 D2 -3.08814 -0.00025 0.00921 0.00000 0.00921 -3.07893 D3 0.88300 0.00066 0.00803 0.00000 0.00805 0.89105 D4 -2.26780 0.00060 0.01272 0.00000 0.01274 -2.25506 D5 -3.13703 0.00002 -0.00997 0.00000 -0.00996 3.13619 D6 -0.00465 -0.00004 -0.00528 0.00000 -0.00527 -0.00992 D7 -0.20127 0.00009 -0.02019 0.00000 -0.02018 -0.22145 D8 -2.46007 0.00023 -0.02809 0.00000 -0.02809 -2.48816 D9 -2.05325 -0.00011 0.00922 0.00000 0.00923 -2.04403 D10 1.97112 0.00003 0.00132 0.00000 0.00132 1.97245 D11 2.99733 -0.00012 -0.00619 0.00000 -0.00618 2.99115 D12 0.73852 0.00002 -0.01409 0.00000 -0.01408 0.72444 D13 0.44903 -0.00009 -0.00279 0.00000 -0.00281 0.44622 D14 3.06466 -0.00029 -0.00358 0.00000 -0.00360 3.06106 D15 2.19904 0.00007 0.02181 0.00000 0.02182 2.22086 D16 -1.46852 -0.00013 0.02101 0.00000 0.02103 -1.44749 D17 -1.94938 0.00021 0.01007 0.00000 0.01007 -1.93931 D18 0.66625 0.00001 0.00927 0.00000 0.00929 0.67553 D19 0.07927 0.00016 0.01640 0.00000 0.01641 0.09568 D20 -3.08727 0.00001 0.01223 0.00000 0.01224 -3.07503 D21 -3.05353 0.00022 0.01193 0.00000 0.01194 -3.04159 D22 0.06311 0.00007 0.00776 0.00000 0.00777 0.07088 D23 -0.06706 -0.00012 -0.02091 0.00000 -0.02091 -0.08797 D24 3.05820 -0.00030 -0.02737 0.00000 -0.02738 3.03083 D25 3.10181 0.00004 -0.01642 0.00000 -0.01641 3.08540 D26 -0.05612 -0.00013 -0.02288 0.00000 -0.02288 -0.07899 D27 3.13530 0.00007 -0.01277 0.00000 -0.01276 3.12254 D28 -0.03208 -0.00009 -0.01705 0.00000 -0.01705 -0.04913 D29 -0.08702 0.00008 0.00445 0.00000 0.00445 -0.08257 D30 3.13347 -0.00023 -0.00656 0.00000 -0.00657 3.12691 D31 3.07090 0.00026 0.01099 0.00000 0.01099 3.08189 D32 0.00821 -0.00006 -0.00002 0.00000 -0.00003 0.00818 D33 0.21490 -0.00004 0.01519 0.00000 0.01520 0.23009 D34 2.47572 -0.00018 0.02291 0.00000 0.02292 2.49864 D35 -3.00403 0.00025 0.02580 0.00000 0.02579 -2.97824 D36 -0.74321 0.00011 0.03352 0.00000 0.03352 -0.70969 D37 -3.09356 0.00001 -0.01264 0.00000 -0.01264 -3.10620 D38 -1.02499 0.00009 -0.01183 0.00000 -0.01183 -1.03682 D39 1.12266 -0.00001 -0.01449 0.00000 -0.01448 1.10818 D40 -2.46054 0.00004 -0.00657 0.00000 -0.00657 -2.46711 D41 -0.29119 0.00002 -0.01029 0.00000 -0.01029 -0.30148 D42 1.66212 -0.00009 -0.01134 0.00000 -0.01134 1.65078 D43 0.01628 0.00009 -0.00899 0.00000 -0.00900 0.00728 D44 2.18562 0.00007 -0.01271 0.00000 -0.01272 2.17290 D45 -2.14425 -0.00004 -0.01376 0.00000 -0.01377 -2.15802 D46 -1.03717 -0.00018 -0.00397 0.00000 -0.00397 -1.04114 D47 1.06761 -0.00024 -0.00547 0.00000 -0.00547 1.06214 D48 -3.12751 -0.00019 -0.00404 0.00000 -0.00404 -3.13155 D49 3.12364 0.00008 0.00279 0.00000 0.00279 3.12643 D50 -1.05477 0.00002 0.00129 0.00000 0.00129 -1.05348 D51 1.03330 0.00007 0.00272 0.00000 0.00272 1.03602 D52 1.07101 0.00011 0.00387 0.00000 0.00387 1.07488 D53 -3.10740 0.00004 0.00237 0.00000 0.00237 -3.10503 D54 -1.01933 0.00010 0.00380 0.00000 0.00380 -1.01553 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.138280 0.001800 NO RMS Displacement 0.042398 0.001200 NO Predicted change in Energy=-5.466288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102254 0.945661 0.196236 2 6 0 0.228938 1.091187 1.494606 3 6 0 1.348138 0.376018 2.022294 4 6 0 2.191507 -0.400120 1.171405 5 6 0 1.860321 -0.536640 -0.132583 6 6 0 0.609993 0.001918 -0.678085 7 1 0 0.739470 0.392621 -1.688529 8 1 0 2.498589 -1.111658 -0.793260 9 1 0 3.091288 -0.852725 1.560898 10 8 0 1.542443 0.520291 3.300684 11 6 0 2.625555 -0.160871 3.991794 12 1 0 2.507796 0.122809 5.031748 13 1 0 2.515139 -1.237356 3.874878 14 1 0 3.583561 0.185890 3.609628 15 1 0 -0.320738 1.738393 2.164657 16 6 0 -0.408356 -1.293330 -0.870618 17 8 0 -0.699119 -1.949282 0.077668 18 6 0 -0.873272 -1.493095 -2.285294 19 6 0 -1.823577 -2.670478 -2.463637 20 1 0 -1.354448 -3.605870 -2.157298 21 1 0 -2.730767 -2.537717 -1.873777 22 1 0 -2.106845 -2.756144 -3.513148 23 1 0 -1.327973 -0.547340 -2.604423 24 1 0 0.027328 -1.597091 -2.902284 25 1 0 -0.951546 1.478634 -0.214133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347824 0.000000 3 C 2.400545 1.429171 0.000000 4 C 2.832564 2.485988 1.427471 0.000000 5 C 2.481338 2.821166 2.395573 1.352297 0.000000 6 C 1.470505 2.460142 2.824332 2.466461 1.466607 7 H 2.136982 3.298634 3.760446 3.303948 2.130915 8 H 3.460643 3.903611 3.385862 2.111988 1.083755 9 H 3.910909 3.460671 2.182034 1.079890 2.117326 10 O 3.538865 2.305024 1.301096 2.408790 3.606310 11 C 4.803292 3.680676 2.408107 2.863605 4.211564 12 H 5.556224 4.317676 3.235079 3.908420 5.246372 13 H 5.014849 4.039124 2.719730 2.848591 4.120623 14 H 5.080721 4.067724 2.748253 2.868128 4.182792 15 H 2.133269 1.081659 2.159045 3.445455 3.900013 16 C 2.498991 3.418531 3.773716 3.424466 2.502833 17 O 2.958209 3.480440 3.657848 3.457149 2.930955 18 C 3.563705 4.709674 5.194570 4.747234 3.608532 19 C 4.807738 5.833578 6.282077 5.872729 4.853677 20 H 5.274804 6.156774 6.374041 5.825023 4.884096 21 H 4.829902 5.768432 6.348754 6.170189 5.302278 22 H 5.610818 6.733160 7.237987 6.780244 5.665053 23 H 3.402225 4.680896 5.424082 5.163844 4.034269 24 H 4.010387 5.157531 5.467098 4.765642 3.486497 25 H 1.083402 2.112687 3.392036 3.915126 3.460430 6 7 8 9 10 6 C 0.000000 7 H 1.091059 0.000000 8 H 2.195475 2.481706 0.000000 9 H 3.449679 4.200085 2.441392 0.000000 10 O 4.119317 5.055028 4.509750 2.703877 0.000000 11 C 5.088886 6.010802 4.880252 2.569986 1.454217 12 H 6.018178 6.954272 5.954386 3.652251 2.021505 13 H 5.088698 6.063111 4.669859 2.415449 2.089295 14 H 5.221153 6.016815 4.716590 2.349118 2.091275 15 H 3.458726 4.216892 4.982034 4.326701 2.499155 16 C 1.658846 2.197478 2.913644 4.284146 4.949202 17 O 2.468221 3.267032 3.418401 4.215400 4.638019 18 C 2.649200 2.552057 3.706901 5.560666 6.410348 19 C 4.031397 4.068486 4.888886 6.607345 7.398547 20 H 4.366147 4.537860 4.788277 6.416336 7.430125 21 H 4.363496 4.545739 5.526964 6.966528 7.374739 22 H 4.798510 4.620115 5.595726 7.509296 8.395275 23 H 2.787145 2.448818 4.270989 6.080545 6.652023 24 H 2.800605 2.437068 3.284929 5.464606 6.727235 25 H 2.198715 2.492549 4.352980 4.993043 4.415013 11 12 13 14 15 11 C 0.000000 12 H 1.084364 0.000000 13 H 1.088430 1.785623 0.000000 14 H 1.088149 1.784285 1.799309 0.000000 15 H 3.953008 4.339462 4.452205 4.443169 0.000000 16 C 5.842100 6.734042 5.574019 6.180299 4.290911 17 O 5.438038 6.254660 5.025644 5.947693 4.254132 18 C 7.308793 8.220820 7.035229 7.578421 5.527194 19 C 8.231980 9.096375 7.813774 8.618615 6.566412 20 H 8.094430 8.972312 7.547895 8.486391 6.950468 21 H 8.291231 9.066820 7.890342 8.795255 6.356281 22 H 9.244199 10.129094 8.846038 9.579678 7.458452 23 H 7.699989 8.571659 7.564851 7.954573 5.383607 24 H 7.506119 8.488795 7.228315 7.630912 6.076223 25 H 5.759640 6.428420 6.009535 6.071205 2.474679 16 17 18 19 20 16 C 0.000000 17 O 1.189144 0.000000 18 C 1.502452 2.412887 0.000000 19 C 2.537143 2.871021 1.523521 0.000000 20 H 2.810424 2.858114 2.170652 1.090359 0.000000 21 H 2.819294 2.877844 2.170453 1.090208 1.765103 22 H 3.465206 3.940391 2.150492 1.090437 1.768181 23 H 2.099589 3.091037 1.096836 2.184756 3.091153 24 H 2.099942 3.087374 1.096618 2.184129 2.549412 25 H 2.899968 3.449562 3.623122 4.799567 5.458059 21 22 23 24 25 21 H 0.000000 22 H 1.767633 0.000000 23 H 2.542297 2.512217 0.000000 24 H 3.090257 2.504247 1.739982 0.000000 25 H 4.695862 5.491044 3.155908 4.200528 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036834 1.621496 -0.024844 2 6 0 1.212978 1.438000 0.445189 3 6 0 1.949728 0.276353 0.057495 4 6 0 1.429064 -0.634758 -0.910214 5 6 0 0.177834 -0.442256 -1.385684 6 6 0 -0.698528 0.612131 -0.864920 7 1 0 -1.306809 1.063265 -1.650339 8 1 0 -0.225337 -1.118122 -2.130791 9 1 0 2.035205 -1.452287 -1.271327 10 8 0 3.114841 0.147751 0.622140 11 6 0 3.975396 -0.992511 0.350122 12 1 0 4.841931 -0.838651 0.983596 13 1 0 3.461712 -1.912549 0.622777 14 1 0 4.266736 -0.993743 -0.698300 15 1 0 1.692354 2.143815 1.110026 16 6 0 -1.800055 -0.143562 0.118612 17 8 0 -1.411876 -0.764522 1.055517 18 6 0 -3.227760 0.059275 -0.303141 19 6 0 -4.243999 -0.617610 0.608013 20 1 0 -4.083020 -1.695338 0.646383 21 1 0 -4.181649 -0.229633 1.624940 22 1 0 -5.251176 -0.434148 0.232527 23 1 0 -3.388215 1.142678 -0.362647 24 1 0 -3.305265 -0.296047 -1.337700 25 1 0 -0.607132 2.495581 0.265835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3690049 0.4631277 0.4514120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.3066143888 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999482 -0.032180 -0.000564 -0.000100 Ang= -3.69 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= 10990188. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1403 235. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1403 235. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -539.277955432 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000203353 0.000026526 -0.000092921 2 6 0.000298069 -0.000072173 0.000191673 3 6 -0.000030597 0.000116212 0.000183827 4 6 0.000021448 0.000003390 -0.000005452 5 6 0.000210999 0.000104091 0.000143545 6 6 -0.000233447 0.000058330 -0.000049920 7 1 -0.000100136 -0.000061800 0.000019865 8 1 -0.000093427 -0.000082595 -0.000020236 9 1 -0.000059176 -0.000081092 0.000015049 10 8 -0.000081469 -0.000086211 -0.000262616 11 6 -0.000007275 0.000020003 -0.000058509 12 1 0.000007642 -0.000015895 -0.000003328 13 1 0.000023524 0.000060253 0.000024236 14 1 0.000058890 0.000039643 0.000016757 15 1 -0.000004944 -0.000021012 0.000029379 16 6 0.000227771 -0.000103844 -0.000162007 17 8 -0.000008454 -0.000067046 0.000076741 18 6 -0.000235146 0.000021326 0.000050818 19 6 0.000149040 0.000071038 0.000059251 20 1 0.000006145 0.000028859 -0.000056809 21 1 -0.000034695 -0.000004215 0.000014070 22 1 0.000007185 0.000013016 -0.000035234 23 1 -0.000001934 -0.000050292 -0.000040690 24 1 0.000116458 0.000039447 0.000000724 25 1 -0.000033116 0.000044043 -0.000038213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298069 RMS 0.000098318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343067 RMS 0.000091052 Search for a local minimum. Step number 85 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -7.54D-05 DEPred=-5.47D-06 R= 1.38D+01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4090D-02 3.2354D-01 Trust test= 1.38D+01 RLast= 1.08D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 ITU= 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 ITU= 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00097 0.00271 0.00410 0.00727 0.00831 Eigenvalues --- 0.01449 0.01659 0.01834 0.01903 0.02020 Eigenvalues --- 0.02458 0.02603 0.02834 0.02999 0.03436 Eigenvalues --- 0.04191 0.04549 0.05289 0.05497 0.05832 Eigenvalues --- 0.05904 0.09578 0.09981 0.10226 0.10682 Eigenvalues --- 0.10993 0.11921 0.13036 0.14818 0.15559 Eigenvalues --- 0.15953 0.15982 0.16138 0.16385 0.16670 Eigenvalues --- 0.17235 0.17465 0.17710 0.18998 0.21540 Eigenvalues --- 0.24183 0.24953 0.26448 0.29650 0.31870 Eigenvalues --- 0.32755 0.33564 0.34539 0.34628 0.34764 Eigenvalues --- 0.34900 0.35014 0.35139 0.35154 0.35535 Eigenvalues --- 0.35902 0.35990 0.36157 0.37313 0.38813 Eigenvalues --- 0.39405 0.41616 0.43321 0.47759 0.50404 Eigenvalues --- 0.53044 0.61832 0.83362 1.17714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.73988622D-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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: -0.10842 0.00341 1.20221 1.65194 -1.22649 RFO-DIIS coefs: 0.84456 -1.17674 0.20076 -0.79508 0.40385 Iteration 1 RMS(Cart)= 0.00474588 RMS(Int)= 0.00001319 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54702 0.00016 0.00027 0.00013 0.00039 2.54741 R2 2.77885 -0.00013 -0.00048 0.00021 -0.00028 2.77857 R3 4.72241 0.00003 0.00279 0.00131 0.00409 4.72650 R4 2.04733 0.00006 0.00009 -0.00000 0.00009 2.04743 R5 2.70074 -0.00016 -0.00056 0.00005 -0.00051 2.70023 R6 2.04404 0.00000 0.00018 -0.00007 0.00011 2.04415 R7 2.69753 0.00001 -0.00025 0.00029 0.00005 2.69758 R8 2.45871 -0.00026 -0.00021 -0.00020 -0.00041 2.45830 R9 2.55547 0.00003 0.00001 -0.00003 -0.00001 2.55546 R10 2.04070 -0.00001 -0.00006 0.00006 0.00001 2.04070 R11 2.77149 0.00018 0.00051 0.00030 0.00081 2.77230 R12 2.04800 0.00001 -0.00008 0.00016 0.00009 2.04809 R13 2.06180 -0.00005 -0.00050 0.00036 -0.00014 2.06166 R14 2.74807 -0.00001 0.00058 -0.00059 -0.00002 2.74805 R15 2.04915 -0.00000 -0.00008 0.00006 -0.00002 2.04913 R16 2.05684 -0.00006 -0.00025 0.00018 -0.00007 2.05676 R17 2.05630 0.00005 0.00008 -0.00005 0.00003 2.05633 R18 2.24716 0.00010 0.00035 -0.00011 0.00024 2.24740 R19 2.83922 -0.00001 -0.00001 -0.00014 -0.00015 2.83907 R20 2.87904 -0.00016 0.00009 -0.00028 -0.00019 2.87885 R21 2.07272 -0.00003 -0.00042 -0.00003 -0.00045 2.07227 R22 2.07231 0.00009 0.00089 -0.00032 0.00057 2.07288 R23 2.06048 -0.00005 -0.00017 -0.00005 -0.00022 2.06026 R24 2.06019 0.00004 0.00027 -0.00007 0.00020 2.06040 R25 2.06063 0.00003 0.00007 0.00005 0.00012 2.06075 A1 2.12120 0.00006 -0.00046 -0.00003 -0.00048 2.12073 A2 2.13896 0.00015 0.00044 0.00051 0.00090 2.13986 A3 2.09947 -0.00001 -0.00002 0.00012 0.00007 2.09954 A4 0.69272 -0.00034 -0.00116 -0.00056 -0.00167 0.69105 A5 2.06032 -0.00005 0.00066 -0.00009 0.00056 2.06087 A6 1.75487 0.00007 0.00198 -0.00007 0.00189 1.75676 A7 2.08757 0.00000 0.00091 -0.00012 0.00076 2.08833 A8 2.13704 0.00002 -0.00043 0.00023 -0.00018 2.13686 A9 2.05856 -0.00002 -0.00048 -0.00010 -0.00057 2.05799 A10 2.11141 0.00002 -0.00007 0.00011 0.00002 2.11144 A11 2.00892 -0.00011 -0.00014 -0.00037 -0.00051 2.00842 A12 2.16245 0.00009 0.00022 0.00027 0.00050 2.16296 A13 2.07714 -0.00003 -0.00046 0.00005 -0.00041 2.07673 A14 2.10037 0.00002 0.00078 -0.00000 0.00078 2.10114 A15 2.10545 0.00001 -0.00030 -0.00004 -0.00033 2.10511 A16 2.12984 0.00005 0.00060 -0.00019 0.00040 2.13024 A17 2.09113 0.00003 0.00071 0.00001 0.00072 2.09185 A18 2.06029 -0.00008 -0.00158 0.00024 -0.00135 2.05894 A19 2.01247 -0.00010 -0.00019 0.00019 -0.00002 2.01244 A20 1.95876 0.00008 0.00040 -0.00056 -0.00015 1.95861 A21 1.95497 0.00005 0.00071 -0.00004 0.00067 1.95564 A22 2.12497 0.00014 0.00026 0.00010 0.00036 2.12533 A23 1.82591 -0.00002 -0.00041 0.00026 -0.00015 1.82576 A24 1.91416 0.00003 -0.00037 -0.00013 -0.00051 1.91365 A25 1.91724 0.00004 0.00053 -0.00018 0.00035 1.91759 A26 1.92916 -0.00003 -0.00001 -0.00013 -0.00014 1.92902 A27 1.92737 -0.00003 -0.00006 0.00003 -0.00004 1.92733 A28 1.94632 0.00001 0.00028 0.00016 0.00044 1.94676 A29 1.75558 0.00015 -0.00111 0.00069 -0.00042 1.75516 A30 2.16398 -0.00032 0.00177 -0.00004 0.00173 2.16570 A31 2.21662 0.00014 0.00050 -0.00007 0.00043 2.21705 A32 1.98885 0.00013 0.00073 -0.00001 0.00071 1.98957 A33 1.86251 0.00001 0.00165 0.00011 0.00175 1.86426 A34 1.86319 -0.00011 -0.00309 0.00100 -0.00210 1.86108 A35 1.95381 -0.00006 0.00021 -0.00026 -0.00006 1.95375 A36 1.95316 0.00002 -0.00065 0.00021 -0.00044 1.95271 A37 1.83229 0.00001 0.00117 -0.00109 0.00009 1.83239 A38 1.94090 0.00001 0.00073 -0.00049 0.00024 1.94114 A39 1.94078 0.00001 0.00003 0.00027 0.00030 1.94108 A40 1.91284 -0.00004 -0.00015 -0.00014 -0.00029 1.91255 A41 1.88650 0.00001 0.00039 0.00000 0.00038 1.88688 A42 1.89102 0.00000 -0.00052 0.00027 -0.00026 1.89077 A43 1.89035 0.00001 -0.00052 0.00011 -0.00041 1.88995 D1 0.06718 0.00010 -0.00140 -0.00039 -0.00179 0.06539 D2 -3.07893 0.00009 -0.00229 0.00109 -0.00120 -3.08013 D3 0.89105 -0.00026 -0.00278 -0.00094 -0.00374 0.88731 D4 -2.25506 -0.00027 -0.00367 0.00054 -0.00315 -2.25821 D5 3.13619 0.00003 0.00103 -0.00027 0.00076 3.13695 D6 -0.00992 0.00002 0.00014 0.00121 0.00136 -0.00856 D7 -0.22145 -0.00001 0.00173 0.00025 0.00197 -0.21948 D8 -2.48816 -0.00006 0.00050 0.00066 0.00116 -2.48700 D9 -2.04403 -0.00007 0.00097 -0.00042 0.00055 -2.04348 D10 1.97245 -0.00012 -0.00025 -0.00000 -0.00025 1.97219 D11 2.99115 0.00006 -0.00063 0.00012 -0.00051 2.99064 D12 0.72444 0.00001 -0.00185 0.00054 -0.00132 0.72312 D13 0.44622 0.00014 0.00465 0.00005 0.00473 0.45094 D14 3.06106 0.00018 0.00647 0.00101 0.00751 3.06857 D15 2.22086 -0.00006 0.00309 -0.00078 0.00229 2.22315 D16 -1.44749 -0.00003 0.00491 0.00018 0.00507 -1.44242 D17 -1.93931 -0.00006 0.00217 -0.00054 0.00162 -1.93769 D18 0.67553 -0.00002 0.00399 0.00042 0.00440 0.67993 D19 0.09568 -0.00010 -0.00067 0.00069 0.00001 0.09569 D20 -3.07503 -0.00007 -0.00051 0.00117 0.00066 -3.07437 D21 -3.04159 -0.00010 0.00017 -0.00072 -0.00056 -3.04215 D22 0.07088 -0.00007 0.00034 -0.00024 0.00009 0.07097 D23 -0.08797 0.00005 0.00257 -0.00089 0.00167 -0.08629 D24 3.03083 0.00011 0.00343 -0.00040 0.00303 3.03386 D25 3.08540 0.00002 0.00239 -0.00141 0.00098 3.08638 D26 -0.07899 0.00008 0.00326 -0.00091 0.00234 -0.07665 D27 3.12254 0.00012 -0.00124 0.00058 -0.00067 3.12187 D28 -0.04913 0.00015 -0.00108 0.00107 -0.00000 -0.04914 D29 -0.08257 0.00002 -0.00229 0.00080 -0.00149 -0.08406 D30 3.12691 0.00008 0.00289 -0.00027 0.00262 3.12953 D31 3.08189 -0.00004 -0.00317 0.00030 -0.00287 3.07902 D32 0.00818 0.00002 0.00201 -0.00076 0.00125 0.00943 D33 0.23009 -0.00005 0.00032 -0.00048 -0.00017 0.22993 D34 2.49864 0.00001 0.00139 -0.00115 0.00024 2.49888 D35 -2.97824 -0.00010 -0.00470 0.00056 -0.00413 -2.98237 D36 -0.70969 -0.00003 -0.00362 -0.00011 -0.00372 -0.71341 D37 -3.10620 0.00002 -0.00157 -0.00027 -0.00183 -3.10804 D38 -1.03682 -0.00001 -0.00199 -0.00034 -0.00233 -1.03915 D39 1.10818 0.00004 -0.00153 -0.00035 -0.00188 1.10630 D40 -2.46711 0.00000 0.00111 -0.00040 0.00072 -2.46639 D41 -0.30148 0.00001 0.00307 -0.00066 0.00242 -0.29907 D42 1.65078 -0.00003 0.00377 -0.00140 0.00237 1.65315 D43 0.00728 -0.00001 0.00313 0.00104 0.00417 0.01145 D44 2.17290 0.00000 0.00509 0.00078 0.00587 2.17878 D45 -2.15802 -0.00004 0.00579 0.00004 0.00582 -2.15220 D46 -1.04114 0.00001 0.00071 -0.00059 0.00011 -1.04103 D47 1.06214 0.00004 0.00172 -0.00075 0.00097 1.06311 D48 -3.13155 0.00003 0.00099 -0.00053 0.00047 -3.13108 D49 3.12643 -0.00005 -0.00216 -0.00053 -0.00269 3.12374 D50 -1.05348 -0.00002 -0.00115 -0.00068 -0.00183 -1.05531 D51 1.03602 -0.00003 -0.00187 -0.00046 -0.00234 1.03369 D52 1.07488 -0.00003 -0.00335 0.00088 -0.00248 1.07240 D53 -3.10503 0.00000 -0.00234 0.00072 -0.00162 -3.10664 D54 -1.01553 -0.00001 -0.00307 0.00094 -0.00212 -1.01765 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.015847 0.001800 NO RMS Displacement 0.004745 0.001200 NO Predicted change in Energy=-5.615150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105286 0.946935 0.199696 2 6 0 0.229852 1.092804 1.497232 3 6 0 1.349190 0.377005 2.023032 4 6 0 2.189754 -0.401032 1.171058 5 6 0 1.856084 -0.536601 -0.132390 6 6 0 0.604982 0.003225 -0.676021 7 1 0 0.732482 0.394112 -1.686564 8 1 0 2.490203 -1.114869 -0.794297 9 1 0 3.088579 -0.856925 1.558930 10 8 0 1.545548 0.522151 3.300788 11 6 0 2.628493 -0.159765 3.991396 12 1 0 2.513382 0.126887 5.030822 13 1 0 2.514627 -1.236179 3.877542 14 1 0 3.586705 0.183561 3.606612 15 1 0 -0.317514 1.740828 2.168476 16 6 0 -0.410590 -1.293332 -0.869780 17 8 0 -0.702287 -1.949540 0.078202 18 6 0 -0.870629 -1.494707 -2.285735 19 6 0 -1.821844 -2.670825 -2.466709 20 1 0 -1.355622 -3.606593 -2.157511 21 1 0 -2.731846 -2.535964 -1.881476 22 1 0 -2.100452 -2.757204 -3.517476 23 1 0 -1.321606 -0.549275 -2.610240 24 1 0 0.033583 -1.602354 -2.897331 25 1 0 -0.954619 1.481360 -0.208828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348033 0.000000 3 C 2.401015 1.428899 0.000000 4 C 2.833332 2.485791 1.427498 0.000000 5 C 2.481558 2.820507 2.395299 1.352291 0.000000 6 C 1.470357 2.459864 2.824613 2.467109 1.467038 7 H 2.136691 3.298085 3.760548 3.304830 2.131705 8 H 3.460581 3.903091 3.385992 2.112452 1.083800 9 H 3.911803 3.460864 2.182533 1.079893 2.117125 10 O 3.538710 2.304239 1.300879 2.408946 3.606120 11 C 4.803677 3.680118 2.408152 2.864438 4.212390 12 H 5.556048 4.316685 3.234920 3.909119 5.247000 13 H 5.015623 4.038594 2.720260 2.850976 4.123426 14 H 5.081399 4.067515 2.748022 2.867951 4.182561 15 H 2.133401 1.081717 2.158487 3.445113 3.899383 16 C 2.501157 3.421484 3.775607 3.423888 2.500839 17 O 2.959855 3.484018 3.661110 3.457761 2.930189 18 C 3.567174 4.713502 5.195803 4.744627 3.604140 19 C 4.810871 5.838423 6.285101 5.871817 4.850888 20 H 5.277726 6.160779 6.376676 5.824490 4.882727 21 H 4.833289 5.775402 6.354952 6.172362 5.301495 22 H 5.614153 6.737965 7.240202 6.777888 5.660748 23 H 3.407906 4.687725 5.427555 5.162349 4.029592 24 H 4.013694 5.158932 5.464307 4.758576 3.478827 25 H 1.083452 2.112956 3.392393 3.915938 3.460933 6 7 8 9 10 6 C 0.000000 7 H 1.090984 0.000000 8 H 2.195036 2.482489 0.000000 9 H 3.450090 4.201133 2.441775 0.000000 10 O 4.119340 5.054815 4.510203 2.704971 0.000000 11 C 5.089788 6.011728 4.882029 2.571887 1.454207 12 H 6.018749 6.954588 5.956048 3.654145 2.021374 13 H 5.090953 6.065737 4.673477 2.418515 2.088895 14 H 5.221507 6.017361 4.717651 2.350264 2.091529 15 H 3.458529 4.216333 4.981596 4.326816 2.497660 16 C 1.658309 2.195726 2.907258 4.281736 4.951373 17 O 2.468014 3.265833 3.413198 4.213909 4.641883 18 C 2.648095 2.548844 3.696466 5.555497 6.412087 19 C 4.030706 4.065346 4.879725 6.603655 7.402597 20 H 4.366871 4.537356 4.780942 6.412763 7.433461 21 H 4.362915 4.541464 5.520079 6.966557 7.382684 22 H 4.797209 4.616118 5.584540 7.503799 8.398584 23 H 2.785355 2.441809 4.259981 6.076707 6.656484 24 H 2.799750 2.437271 3.270379 5.454075 6.724303 25 H 2.198979 2.492413 4.353158 4.993996 4.414558 11 12 13 14 15 11 C 0.000000 12 H 1.084355 0.000000 13 H 1.088391 1.785499 0.000000 14 H 1.088165 1.784267 1.799560 0.000000 15 H 3.951486 4.337257 4.450224 4.442549 0.000000 16 C 5.843974 6.736745 5.576488 6.180426 4.294856 17 O 5.441550 6.259434 5.029155 5.949391 4.258651 18 C 7.309466 8.222718 7.036531 7.576553 5.533047 19 C 8.235171 9.101338 7.817462 8.618884 6.573479 20 H 8.097089 8.976647 7.551129 8.486282 6.956058 21 H 8.298806 9.076511 7.898177 8.799944 6.365694 22 H 9.246230 10.133057 8.848659 9.578334 7.466004 23 H 7.703025 8.576139 7.568344 7.954736 5.393412 24 H 7.501279 8.485004 7.224165 7.623349 6.079682 25 H 5.759675 6.427718 6.009917 6.071696 2.474833 16 17 18 19 20 16 C 0.000000 17 O 1.189271 0.000000 18 C 1.502370 2.413174 0.000000 19 C 2.537579 2.872322 1.523422 0.000000 20 H 2.811141 2.858511 2.170650 1.090243 0.000000 21 H 2.820619 2.881552 2.170661 1.090316 1.765343 22 H 3.465379 3.941585 2.150245 1.090502 1.767976 23 H 2.100660 3.093868 1.096597 2.184448 3.090844 24 H 2.098511 3.084776 1.096922 2.183958 2.548372 25 H 2.903746 3.452120 3.630093 4.805284 5.463098 21 22 23 24 25 21 H 0.000000 22 H 1.767513 0.000000 23 H 2.542991 2.510902 0.000000 24 H 3.090499 2.504469 1.740097 0.000000 25 H 4.700551 5.497774 3.166219 4.208787 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.034816 1.622873 -0.026611 2 6 0 1.216349 1.439409 0.440421 3 6 0 1.951064 0.275876 0.055534 4 6 0 1.427196 -0.638747 -0.907159 5 6 0 0.175549 -0.445646 -1.381271 6 6 0 -0.698929 0.611947 -0.862633 7 1 0 -1.308055 1.061627 -1.648126 8 1 0 -0.231997 -1.125006 -2.120865 9 1 0 2.030180 -1.460058 -1.264967 10 8 0 3.116944 0.148841 0.618448 11 6 0 3.976379 -0.993155 0.350246 12 1 0 4.844871 -0.835740 0.980142 13 1 0 3.463128 -1.911133 0.630397 14 1 0 4.264580 -1.000799 -0.699033 15 1 0 1.698338 2.146939 1.101632 16 6 0 -1.800755 -0.142205 0.120842 17 8 0 -1.413590 -0.760003 1.060414 18 6 0 -3.227520 0.056519 -0.305734 19 6 0 -4.246118 -0.615113 0.606507 20 1 0 -4.084799 -1.692374 0.652476 21 1 0 -4.188026 -0.220112 1.621095 22 1 0 -5.252146 -0.434854 0.226235 23 1 0 -3.390148 1.138789 -0.374797 24 1 0 -3.300272 -0.307714 -1.337858 25 1 0 -0.602881 2.499183 0.261923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3710527 0.4629214 0.4510539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.2557684410 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.75D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001458 -0.000076 0.000176 Ang= 0.17 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= 10932843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 431. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1908 1760. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 646. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1905 129. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -539.277954692 A.U. after 9 cycles NFock= 9 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 -0.000057506 0.000095168 0.000121092 2 6 -0.000035278 0.000054864 -0.000027517 3 6 0.000053888 0.000004638 0.000042388 4 6 0.000006271 -0.000004600 -0.000073446 5 6 -0.000052770 0.000001859 -0.000049282 6 6 -0.000002984 -0.000076338 0.000028152 7 1 0.000042829 0.000023725 0.000009057 8 1 0.000043989 0.000011761 0.000060432 9 1 -0.000074243 -0.000023955 0.000068953 10 8 -0.000000763 -0.000065586 -0.000068168 11 6 -0.000035090 0.000010655 -0.000047964 12 1 0.000018558 -0.000016144 0.000005783 13 1 0.000083995 0.000035609 0.000001831 14 1 0.000067333 0.000046255 0.000001581 15 1 -0.000004785 -0.000030736 -0.000008789 16 6 -0.000027967 -0.000059454 0.000054017 17 8 -0.000030520 -0.000003067 -0.000059250 18 6 -0.000024417 -0.000183981 -0.000049857 19 6 0.000046753 0.000083765 -0.000003831 20 1 0.000020295 -0.000025412 -0.000002020 21 1 0.000044034 -0.000008646 0.000009768 22 1 0.000016556 0.000009362 -0.000009773 23 1 -0.000053445 0.000083810 0.000037764 24 1 -0.000024880 0.000065693 -0.000019952 25 1 -0.000019851 -0.000029244 -0.000020967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183981 RMS 0.000049285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228862 RMS 0.000059134 Search for a local minimum. Step number 86 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= 7.40D-07 DEPred=-5.62D-07 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.06D-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 1 0 -1 ITU= 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 ITU= -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00257 0.00504 0.00667 0.00804 Eigenvalues --- 0.01373 0.01481 0.01737 0.01773 0.01984 Eigenvalues --- 0.02234 0.02404 0.02655 0.02890 0.03477 Eigenvalues --- 0.03879 0.04536 0.04760 0.05434 0.05539 Eigenvalues --- 0.05909 0.09151 0.09815 0.09977 0.10471 Eigenvalues --- 0.11038 0.11717 0.12634 0.13465 0.15498 Eigenvalues --- 0.15848 0.16064 0.16229 0.16342 0.16703 Eigenvalues --- 0.17087 0.17358 0.17679 0.18929 0.21570 Eigenvalues --- 0.23993 0.24774 0.26492 0.30045 0.31860 Eigenvalues --- 0.32616 0.33986 0.34407 0.34618 0.34648 Eigenvalues --- 0.34880 0.34987 0.35122 0.35156 0.35544 Eigenvalues --- 0.35717 0.35932 0.36004 0.36351 0.38442 Eigenvalues --- 0.39376 0.41420 0.43228 0.46612 0.49043 Eigenvalues --- 0.52108 0.57337 0.85931 1.17520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.77119905D-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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39784 0.00000 0.00000 0.00000 0.60216 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00896605 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54741 -0.00004 -0.00046 0.00000 -0.00045 2.54696 R2 2.77857 0.00009 0.00011 0.00000 0.00011 2.77868 R3 4.72650 0.00004 -0.00433 0.00000 -0.00433 4.72217 R4 2.04743 0.00001 -0.00014 0.00000 -0.00014 2.04728 R5 2.70023 0.00004 0.00056 0.00000 0.00056 2.70079 R6 2.04415 -0.00003 -0.00014 0.00000 -0.00014 2.04401 R7 2.69758 -0.00007 -0.00005 0.00000 -0.00005 2.69753 R8 2.45830 -0.00007 0.00035 0.00000 0.00035 2.45865 R9 2.55546 -0.00003 0.00012 0.00000 0.00012 2.55558 R10 2.04070 -0.00002 -0.00008 0.00000 -0.00008 2.04062 R11 2.77230 0.00002 -0.00103 0.00000 -0.00103 2.77127 R12 2.04809 -0.00001 -0.00009 0.00000 -0.00009 2.04800 R13 2.06166 0.00001 0.00017 0.00000 0.00017 2.06183 R14 2.74805 0.00003 -0.00027 0.00000 -0.00027 2.74778 R15 2.04913 0.00001 0.00004 0.00000 0.00004 2.04917 R16 2.05676 -0.00004 0.00026 0.00000 0.00026 2.05702 R17 2.05633 0.00006 -0.00001 0.00000 -0.00001 2.05633 R18 2.24740 -0.00004 -0.00042 0.00000 -0.00042 2.24698 R19 2.83907 0.00003 0.00017 0.00000 0.00017 2.83924 R20 2.87885 -0.00013 0.00024 0.00000 0.00024 2.87909 R21 2.07227 0.00008 0.00039 0.00000 0.00039 2.07266 R22 2.07288 -0.00001 -0.00075 0.00000 -0.00075 2.07214 R23 2.06026 0.00002 0.00028 0.00000 0.00028 2.06054 R24 2.06040 -0.00003 -0.00024 0.00000 -0.00024 2.06016 R25 2.06075 0.00000 -0.00012 0.00000 -0.00012 2.06063 A1 2.12073 0.00002 0.00030 0.00000 0.00030 2.12102 A2 2.13986 0.00012 -0.00420 0.00000 -0.00420 2.13566 A3 2.09954 0.00001 0.00034 0.00000 0.00035 2.09989 A4 0.69105 -0.00004 0.00228 0.00000 0.00227 0.69332 A5 2.06087 -0.00003 -0.00090 0.00000 -0.00090 2.05998 A6 1.75676 -0.00006 -0.00070 0.00000 -0.00069 1.75607 A7 2.08833 -0.00003 -0.00105 0.00000 -0.00104 2.08729 A8 2.13686 0.00001 0.00019 0.00000 0.00019 2.13705 A9 2.05799 0.00002 0.00085 0.00000 0.00085 2.05884 A10 2.11144 0.00002 -0.00006 0.00000 -0.00006 2.11137 A11 2.00842 0.00006 0.00062 0.00000 0.00062 2.00904 A12 2.16296 -0.00008 -0.00059 0.00000 -0.00059 2.16237 A13 2.07673 0.00003 0.00046 0.00000 0.00046 2.07719 A14 2.10114 -0.00009 -0.00108 0.00000 -0.00108 2.10006 A15 2.10511 0.00006 0.00058 0.00000 0.00058 2.10569 A16 2.13024 -0.00000 -0.00095 0.00000 -0.00095 2.12929 A17 2.09185 -0.00008 -0.00053 0.00000 -0.00053 2.09132 A18 2.05894 0.00008 0.00173 0.00000 0.00173 2.06067 A19 2.01244 -0.00003 0.00019 0.00000 0.00019 2.01263 A20 1.95861 0.00006 0.00059 0.00000 0.00059 1.95920 A21 1.95564 -0.00004 0.00016 0.00000 0.00016 1.95580 A22 2.12533 0.00003 -0.00059 0.00000 -0.00059 2.12474 A23 1.82576 0.00000 0.00043 0.00000 0.00043 1.82619 A24 1.91365 0.00009 0.00012 0.00000 0.00012 1.91377 A25 1.91759 -0.00001 0.00012 0.00000 0.00012 1.91771 A26 1.92902 -0.00002 0.00013 0.00000 0.00013 1.92915 A27 1.92733 -0.00003 0.00002 0.00000 0.00002 1.92735 A28 1.94676 -0.00003 -0.00073 0.00000 -0.00073 1.94603 A29 1.75516 0.00017 -0.00276 0.00000 -0.00276 1.75240 A30 2.16570 -0.00023 0.00257 0.00000 0.00257 2.16828 A31 2.21705 0.00003 -0.00060 0.00000 -0.00060 2.21645 A32 1.98957 0.00006 -0.00074 0.00000 -0.00074 1.98883 A33 1.86426 -0.00007 -0.00189 0.00000 -0.00189 1.86237 A34 1.86108 0.00001 0.00244 0.00000 0.00244 1.86352 A35 1.95375 0.00002 0.00014 0.00000 0.00014 1.95389 A36 1.95271 -0.00002 0.00044 0.00000 0.00044 1.95315 A37 1.83239 -0.00000 -0.00036 0.00000 -0.00036 1.83203 A38 1.94114 0.00001 -0.00026 0.00000 -0.00026 1.94088 A39 1.94108 -0.00002 -0.00015 0.00000 -0.00015 1.94092 A40 1.91255 -0.00002 0.00014 0.00000 0.00014 1.91269 A41 1.88688 0.00000 -0.00040 0.00000 -0.00040 1.88648 A42 1.89077 0.00001 0.00024 0.00000 0.00024 1.89101 A43 1.88995 0.00003 0.00046 0.00000 0.00046 1.89041 D1 0.06539 0.00002 0.00192 0.00000 0.00192 0.06730 D2 -3.08013 -0.00002 0.00243 0.00000 0.00243 -3.07770 D3 0.88731 0.00001 0.00372 0.00000 0.00373 0.89104 D4 -2.25821 -0.00004 0.00424 0.00000 0.00424 -2.25397 D5 3.13695 0.00006 -0.00231 0.00000 -0.00231 3.13465 D6 -0.00856 0.00001 -0.00180 0.00000 -0.00180 -0.01036 D7 -0.21948 0.00004 -0.00493 0.00000 -0.00492 -0.22441 D8 -2.48700 0.00007 -0.00590 0.00000 -0.00590 -2.49290 D9 -2.04348 -0.00011 0.00137 0.00000 0.00137 -2.04211 D10 1.97219 -0.00008 0.00040 0.00000 0.00040 1.97259 D11 2.99064 0.00001 -0.00084 0.00000 -0.00084 2.98980 D12 0.72312 0.00004 -0.00182 0.00000 -0.00182 0.72131 D13 0.45094 0.00006 -0.00335 0.00000 -0.00335 0.44759 D14 3.06857 0.00005 -0.00518 0.00000 -0.00518 3.06339 D15 2.22315 -0.00005 0.00265 0.00000 0.00265 2.22580 D16 -1.44242 -0.00006 0.00082 0.00000 0.00082 -1.44159 D17 -1.93769 0.00000 0.00089 0.00000 0.00089 -1.93680 D18 0.67993 0.00000 -0.00094 0.00000 -0.00094 0.67899 D19 0.09569 -0.00007 0.00302 0.00000 0.00302 0.09871 D20 -3.07437 -0.00009 0.00186 0.00000 0.00186 -3.07251 D21 -3.04215 -0.00002 0.00253 0.00000 0.00254 -3.03961 D22 0.07097 -0.00005 0.00137 0.00000 0.00138 0.07235 D23 -0.08629 0.00004 -0.00488 0.00000 -0.00488 -0.09117 D24 3.03386 0.00005 -0.00689 0.00000 -0.00689 3.02697 D25 3.08638 0.00007 -0.00363 0.00000 -0.00363 3.08275 D26 -0.07665 0.00008 -0.00564 0.00000 -0.00564 -0.08230 D27 3.12187 0.00023 -0.00196 0.00000 -0.00196 3.11991 D28 -0.04914 0.00020 -0.00315 0.00000 -0.00315 -0.05229 D29 -0.08406 0.00002 0.00172 0.00000 0.00172 -0.08234 D30 3.12953 -0.00002 -0.00279 0.00000 -0.00279 3.12674 D31 3.07902 0.00001 0.00376 0.00000 0.00376 3.08278 D32 0.00943 -0.00003 -0.00075 0.00000 -0.00076 0.00868 D33 0.22993 -0.00006 0.00291 0.00000 0.00291 0.23284 D34 2.49888 -0.00005 0.00409 0.00000 0.00409 2.50297 D35 -2.98237 -0.00003 0.00726 0.00000 0.00726 -2.97511 D36 -0.71341 -0.00002 0.00845 0.00000 0.00844 -0.70497 D37 -3.10804 0.00002 -0.00123 0.00000 -0.00123 -3.10927 D38 -1.03915 0.00005 -0.00079 0.00000 -0.00079 -1.03994 D39 1.10630 0.00006 -0.00155 0.00000 -0.00155 1.10475 D40 -2.46639 -0.00004 -0.00165 0.00000 -0.00165 -2.46804 D41 -0.29907 -0.00002 -0.00336 0.00000 -0.00336 -0.30243 D42 1.65315 -0.00006 -0.00353 0.00000 -0.00353 1.64962 D43 0.01145 -0.00003 -0.00417 0.00000 -0.00417 0.00728 D44 2.17878 -0.00002 -0.00588 0.00000 -0.00588 2.17289 D45 -2.15220 -0.00005 -0.00605 0.00000 -0.00605 -2.15825 D46 -1.04103 -0.00003 -0.00080 0.00000 -0.00080 -1.04183 D47 1.06311 -0.00003 -0.00160 0.00000 -0.00160 1.06152 D48 -3.13108 -0.00003 -0.00103 0.00000 -0.00103 -3.13211 D49 3.12374 0.00001 0.00213 0.00000 0.00213 3.12587 D50 -1.05531 0.00001 0.00134 0.00000 0.00134 -1.05397 D51 1.03369 0.00001 0.00191 0.00000 0.00191 1.03560 D52 1.07240 0.00001 0.00221 0.00000 0.00221 1.07461 D53 -3.10664 0.00001 0.00141 0.00000 0.00141 -3.10523 D54 -1.01765 0.00001 0.00198 0.00000 0.00198 -1.01567 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.027954 0.001800 NO RMS Displacement 0.008977 0.001200 NO Predicted change in Energy=-9.540287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101314 0.952500 0.195037 2 6 0 0.229818 1.095387 1.493682 3 6 0 1.347824 0.377372 2.020104 4 6 0 2.192019 -0.395687 1.167237 5 6 0 1.860737 -0.529705 -0.137044 6 6 0 0.609604 0.008889 -0.680357 7 1 0 0.736170 0.398503 -1.691607 8 1 0 2.499596 -1.102194 -0.799340 9 1 0 3.092714 -0.847336 1.555617 10 8 0 1.540724 0.516595 3.299232 11 6 0 2.620502 -0.170644 3.989216 12 1 0 2.504515 0.112095 5.029636 13 1 0 2.504449 -1.246462 3.870724 14 1 0 3.580368 0.171375 3.607411 15 1 0 -0.319551 1.741620 2.164893 16 6 0 -0.409019 -1.287813 -0.868285 17 8 0 -0.701693 -1.938589 0.082857 18 6 0 -0.870727 -1.495781 -2.282840 19 6 0 -1.820148 -2.674601 -2.456584 20 1 0 -1.351022 -3.608147 -2.144554 21 1 0 -2.728453 -2.539333 -1.869046 22 1 0 -2.101433 -2.765866 -3.506156 23 1 0 -1.325094 -0.552014 -2.608167 24 1 0 0.030998 -1.602665 -2.897526 25 1 0 -0.950413 1.486206 -0.214709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347792 0.000000 3 C 2.400342 1.429197 0.000000 4 C 2.832341 2.485981 1.427469 0.000000 5 C 2.481301 2.821363 2.395654 1.352353 0.000000 6 C 1.470415 2.459911 2.823693 2.466034 1.466495 7 H 2.137222 3.299713 3.761830 3.305030 2.131405 8 H 3.460533 3.903743 3.385995 2.112151 1.083753 9 H 3.910550 3.460373 2.181810 1.079850 2.117489 10 O 3.538690 2.305100 1.301062 2.408703 3.606265 11 C 4.802658 3.680474 2.407785 2.863181 4.210960 12 H 5.556075 4.317878 3.235056 3.908148 5.246040 13 H 5.013592 4.038382 2.720186 2.851363 4.121930 14 H 5.080279 4.067903 2.747040 2.864179 4.179664 15 H 2.133230 1.081641 2.159231 3.445488 3.900191 16 C 2.498867 3.415647 3.768571 3.421204 2.502245 17 O 2.954900 3.473205 3.649263 3.453982 2.932466 18 C 3.567345 4.710358 5.190954 4.742747 3.605363 19 C 4.810546 5.832647 6.276251 5.867113 4.850748 20 H 5.275884 6.152970 6.364943 5.817301 4.880808 21 H 4.832722 5.768059 6.344186 6.166464 5.300859 22 H 5.614762 6.733676 7.233040 6.774369 5.661283 23 H 3.408688 4.685814 5.424864 5.162189 4.031931 24 H 4.013766 5.157686 5.462386 4.759107 3.481299 25 H 1.083376 2.112886 3.392020 3.914866 3.460129 6 7 8 9 10 6 C 0.000000 7 H 1.091074 0.000000 8 H 2.195618 2.481512 0.000000 9 H 3.449426 4.201175 2.441836 0.000000 10 O 4.118481 5.056652 4.509791 2.703548 0.000000 11 C 5.087323 6.012186 4.879823 2.569688 1.454062 12 H 6.017089 6.955873 5.954115 3.651752 2.021586 13 H 5.087110 6.064012 4.672294 2.421792 2.088956 14 H 5.218889 6.018358 4.712696 2.342101 2.091483 15 H 3.458487 4.217950 4.982123 4.326369 2.499607 16 C 1.659622 2.198403 2.915347 4.281524 4.942224 17 O 2.468738 3.267747 3.424337 4.213950 4.626168 18 C 2.650163 2.553427 3.703345 5.555457 6.405020 19 C 4.032344 4.069880 4.886626 6.600975 7.389764 20 H 4.367021 4.540350 4.787135 6.407817 7.416906 21 H 4.364521 4.545986 5.526495 6.962554 7.367203 22 H 4.799388 4.621451 5.591433 7.502097 8.387680 23 H 2.788210 2.447933 4.266475 6.077939 6.652233 24 H 2.801380 2.440529 3.278236 5.456657 6.720889 25 H 2.198396 2.491764 4.352490 4.992629 4.415166 11 12 13 14 15 11 C 0.000000 12 H 1.084374 0.000000 13 H 1.088528 1.785708 0.000000 14 H 1.088161 1.784292 1.799221 0.000000 15 H 3.953330 4.340214 4.451233 4.444761 0.000000 16 C 5.832784 6.725614 5.563111 6.170599 4.287848 17 O 5.424228 6.241449 5.010621 5.933841 4.245568 18 C 7.299545 8.212784 7.022843 7.568799 5.528733 19 C 8.218121 9.083604 7.795931 8.604486 6.566038 20 H 8.075429 8.954013 7.525010 8.466905 6.946601 21 H 8.278964 9.055708 7.873992 8.782981 6.356260 22 H 9.231059 10.117171 8.828425 9.566247 7.460116 23 H 7.696664 8.569888 7.558021 7.951117 5.390174 24 H 7.495560 8.479303 7.214849 7.619675 6.077435 25 H 5.759303 6.428675 6.007854 6.071685 2.475021 16 17 18 19 20 16 C 0.000000 17 O 1.189050 0.000000 18 C 1.502462 2.412711 0.000000 19 C 2.537156 2.870787 1.523550 0.000000 20 H 2.810726 2.858393 2.170690 1.090390 0.000000 21 H 2.819149 2.877252 2.170570 1.090191 1.765102 22 H 3.465151 3.940137 2.150408 1.090437 1.768196 23 H 2.099472 3.090765 1.096805 2.184819 3.091206 24 H 2.100135 3.087453 1.096527 2.184084 2.549295 25 H 2.900940 3.446684 3.629843 4.805701 5.462346 21 22 23 24 25 21 H 0.000000 22 H 1.767654 0.000000 23 H 2.542667 2.512016 0.000000 24 H 3.090257 2.504143 1.739707 0.000000 25 H 4.701407 5.498963 3.165971 4.207351 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.035503 1.626148 -0.008110 2 6 0 1.213689 1.434651 0.460283 3 6 0 1.947856 0.275825 0.059379 4 6 0 1.426952 -0.620826 -0.921612 5 6 0 0.176201 -0.420322 -1.395191 6 6 0 -0.698766 0.627701 -0.859758 7 1 0 -1.309664 1.088436 -1.637557 8 1 0 -0.227202 -1.084880 -2.150274 9 1 0 2.032963 -1.433235 -1.294196 10 8 0 3.111243 0.136318 0.624916 11 6 0 3.967179 -1.004669 0.342397 12 1 0 4.834751 -0.859988 0.976632 13 1 0 3.449740 -1.924956 0.607389 14 1 0 4.257952 -0.998385 -0.706177 15 1 0 1.693892 2.131276 1.134128 16 6 0 -1.797052 -0.141723 0.118046 17 8 0 -1.405610 -0.768853 1.049346 18 6 0 -3.225923 0.057374 -0.301574 19 6 0 -4.238358 -0.632796 0.603879 20 1 0 -4.072160 -1.710074 0.632187 21 1 0 -4.177414 -0.253995 1.624326 22 1 0 -5.246565 -0.450740 0.230480 23 1 0 -3.391887 1.140401 -0.351469 24 1 0 -3.302167 -0.288914 -1.339188 25 1 0 -0.604952 2.497154 0.293189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3588553 0.4641327 0.4523585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.4640328967 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 -0.007365 -0.000055 -0.000124 Ang= -0.84 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= 11082252. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 304 233. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1464 253. Error on total polarization charges = 0.01666 SCF Done: E(RB3LYP) = -539.277959232 A.U. after 9 cycles NFock= 9 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 -0.000206009 -0.000017725 -0.000144015 2 6 0.000303329 -0.000092213 0.000185203 3 6 -0.000058662 0.000147352 0.000125495 4 6 0.000012545 -0.000001153 0.000017821 5 6 0.000282391 0.000131596 0.000170009 6 6 -0.000281472 -0.000006480 -0.000135973 7 1 -0.000061767 -0.000065065 0.000034624 8 1 -0.000099531 -0.000079759 -0.000009866 9 1 -0.000028593 -0.000064813 0.000001562 10 8 -0.000102441 -0.000066130 -0.000201153 11 6 0.000061020 -0.000027895 -0.000041901 12 1 -0.000002803 -0.000011929 -0.000016603 13 1 0.000019861 0.000066707 0.000025582 14 1 0.000021850 0.000001339 0.000022992 15 1 0.000004160 -0.000008338 0.000041428 16 6 0.000198599 -0.000121373 -0.000149583 17 8 0.000009293 -0.000070869 0.000097837 18 6 -0.000264751 0.000101360 0.000071240 19 6 0.000165583 0.000052253 0.000053105 20 1 -0.000004421 0.000053928 -0.000064293 21 1 -0.000057041 0.000014161 0.000031364 22 1 0.000003512 0.000013848 -0.000034579 23 1 -0.000048734 -0.000027235 -0.000043851 24 1 0.000154703 0.000022585 -0.000002611 25 1 -0.000020622 0.000055847 -0.000033836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303329 RMS 0.000104631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423901 RMS 0.000088396 Search for a local minimum. Step number 87 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -4.54D-06 DEPred=-9.54D-06 R= 4.76D-01 Trust test= 4.76D-01 RLast= 2.67D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 ITU= -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 ITU= -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 ITU= -1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00238 0.00463 0.00598 0.00806 Eigenvalues --- 0.01292 0.01462 0.01673 0.01751 0.02012 Eigenvalues --- 0.02203 0.02584 0.02672 0.02956 0.03798 Eigenvalues --- 0.04194 0.04492 0.05102 0.05451 0.05609 Eigenvalues --- 0.05917 0.09591 0.09953 0.10444 0.10811 Eigenvalues --- 0.11578 0.11844 0.12414 0.14658 0.15792 Eigenvalues --- 0.15952 0.16135 0.16272 0.16594 0.16894 Eigenvalues --- 0.17325 0.17683 0.18696 0.21407 0.21757 Eigenvalues --- 0.24091 0.24684 0.26550 0.29984 0.31710 Eigenvalues --- 0.33118 0.33710 0.34396 0.34617 0.34753 Eigenvalues --- 0.34890 0.35013 0.35150 0.35155 0.35588 Eigenvalues --- 0.35905 0.35957 0.36295 0.37132 0.38520 Eigenvalues --- 0.39450 0.41450 0.43357 0.47254 0.51214 Eigenvalues --- 0.54766 0.74713 0.84541 1.18537 Eigenvalue 1 is 1.01D-05 Eigenvector: D16 D36 D8 D15 D34 1 0.27466 0.27378 -0.26104 0.24304 0.23104 D24 A30 D26 D35 D23 1 -0.22467 0.21250 -0.19120 0.19118 -0.18244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.14715365D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.76935 1.76935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.34774798 RMS(Int)= 0.02098712 Iteration 2 RMS(Cart)= 0.04890185 RMS(Int)= 0.00188406 Iteration 3 RMS(Cart)= 0.00092569 RMS(Int)= 0.00184755 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00184755 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00184755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54696 0.00018 0.00080 0.00449 0.00444 2.55140 R2 2.77868 -0.00005 -0.00019 0.00571 0.00497 2.78365 R3 4.72217 -0.00003 0.00766 0.03427 0.04192 4.76410 R4 2.04728 0.00005 0.00025 0.00267 0.00292 2.05021 R5 2.70079 -0.00019 -0.00099 -0.00473 -0.00611 2.69468 R6 2.04401 0.00002 0.00025 0.00192 0.00217 2.04618 R7 2.69753 -0.00001 0.00010 0.00047 0.00108 2.69860 R8 2.45865 -0.00020 -0.00061 0.00073 0.00011 2.45876 R9 2.55558 0.00003 -0.00021 -0.00527 -0.00465 2.55092 R10 2.04062 0.00001 0.00014 0.00357 0.00371 2.04434 R11 2.77127 0.00025 0.00181 0.01355 0.01582 2.78710 R12 2.04800 -0.00001 0.00016 0.00055 0.00071 2.04870 R13 2.06183 -0.00006 -0.00030 -0.00195 -0.00226 2.05958 R14 2.74778 0.00003 0.00049 0.01275 0.01324 2.76101 R15 2.04917 -0.00001 -0.00006 -0.00090 -0.00096 2.04821 R16 2.05702 -0.00008 -0.00046 -0.00867 -0.00913 2.04789 R17 2.05633 0.00000 0.00001 -0.00067 -0.00065 2.05567 R18 2.24698 0.00012 0.00074 0.00911 0.00985 2.25683 R19 2.83924 -0.00003 -0.00031 -0.00176 -0.00206 2.83718 R20 2.87909 -0.00016 -0.00043 -0.00327 -0.00370 2.87539 R21 2.07266 0.00001 -0.00069 0.00148 0.00079 2.07345 R22 2.07214 0.00013 0.00132 0.01005 0.01138 2.08351 R23 2.06054 -0.00007 -0.00049 -0.00350 -0.00400 2.05654 R24 2.06016 0.00007 0.00042 0.00244 0.00286 2.06302 R25 2.06063 0.00003 0.00022 0.00053 0.00075 2.06138 A1 2.12102 0.00005 -0.00052 0.00602 0.00670 2.12772 A2 2.13566 0.00014 0.00742 0.15610 0.15794 2.29360 A3 2.09989 -0.00002 -0.00062 -0.01896 -0.02242 2.07747 A4 0.69332 -0.00027 -0.00403 -0.03681 -0.02903 0.66430 A5 2.05998 -0.00003 0.00159 0.01832 0.01787 2.07785 A6 1.75607 0.00005 0.00123 -0.04635 -0.04603 1.71003 A7 2.08729 0.00004 0.00184 0.01661 0.01290 2.10019 A8 2.13705 0.00001 -0.00034 -0.00133 0.00051 2.13756 A9 2.05884 -0.00005 -0.00151 -0.01542 -0.01455 2.04429 A10 2.11137 0.00001 0.00011 0.00213 -0.00181 2.10956 A11 2.00904 -0.00008 -0.00110 -0.00767 -0.00693 2.00211 A12 2.16237 0.00007 0.00104 0.00627 0.00915 2.17152 A13 2.07719 -0.00002 -0.00082 -0.00423 -0.00774 2.06945 A14 2.10006 0.00002 0.00192 0.01775 0.02065 2.12071 A15 2.10569 -0.00000 -0.00103 -0.01277 -0.01281 2.09289 A16 2.12929 0.00008 0.00168 0.02720 0.02608 2.15537 A17 2.09132 0.00001 0.00093 -0.00579 -0.00383 2.08749 A18 2.06067 -0.00009 -0.00307 -0.02335 -0.02532 2.03536 A19 2.01263 -0.00016 -0.00034 -0.00748 -0.01399 1.99864 A20 1.95920 0.00011 -0.00105 -0.01978 -0.02033 1.93887 A21 1.95580 0.00004 -0.00028 -0.03517 -0.03548 1.92031 A22 2.12474 0.00012 0.00105 0.01271 0.01375 2.13849 A23 1.82619 -0.00004 -0.00076 -0.01289 -0.01373 1.81246 A24 1.91377 0.00002 -0.00021 0.01653 0.01633 1.93010 A25 1.91771 0.00005 -0.00021 -0.01996 -0.02024 1.89747 A26 1.92915 -0.00002 -0.00023 -0.00079 -0.00101 1.92814 A27 1.92735 -0.00001 -0.00003 0.00008 -0.00016 1.92719 A28 1.94603 0.00000 0.00130 0.01518 0.01649 1.96252 A29 1.75240 0.00020 0.00488 0.14201 0.14512 1.89751 A30 2.16828 -0.00042 -0.00455 -0.18728 -0.19234 1.97594 A31 2.21645 0.00018 0.00106 0.01069 0.01396 2.23041 A32 1.98883 0.00010 0.00130 0.00448 0.00572 1.99455 A33 1.86237 0.00003 0.00334 0.01147 0.01483 1.87720 A34 1.86352 -0.00011 -0.00431 -0.02214 -0.02644 1.83708 A35 1.95389 -0.00008 -0.00025 -0.00463 -0.00496 1.94894 A36 1.95315 0.00003 -0.00078 -0.00088 -0.00174 1.95142 A37 1.83203 0.00002 0.00064 0.01210 0.01285 1.84487 A38 1.94088 0.00000 0.00046 0.00114 0.00159 1.94247 A39 1.94092 0.00000 0.00027 -0.00470 -0.00443 1.93650 A40 1.91269 -0.00003 -0.00024 0.00539 0.00514 1.91783 A41 1.88648 0.00002 0.00072 0.00281 0.00353 1.89000 A42 1.89101 -0.00000 -0.00042 -0.00031 -0.00074 1.89026 A43 1.89041 0.00001 -0.00082 -0.00443 -0.00525 1.88516 D1 0.06730 0.00008 -0.00339 -0.01235 -0.01524 0.05207 D2 -3.07770 0.00008 -0.00429 -0.06130 -0.06477 3.14071 D3 0.89104 -0.00021 -0.00660 -0.01621 -0.02626 0.86477 D4 -2.25397 -0.00021 -0.00750 -0.06517 -0.07580 -2.32977 D5 3.13465 0.00003 0.00408 0.07525 0.07797 -3.07056 D6 -0.01036 0.00003 0.00318 0.02630 0.02844 0.01808 D7 -0.22441 -0.00001 0.00871 0.14491 0.15182 -0.07258 D8 -2.49290 -0.00003 0.01043 0.22171 0.23171 -2.26119 D9 -2.04211 -0.00009 -0.00243 -0.08604 -0.08914 -2.13125 D10 1.97259 -0.00010 -0.00070 -0.00923 -0.00926 1.96333 D11 2.98980 0.00004 0.00149 0.06076 0.06025 3.05005 D12 0.72131 0.00002 0.00321 0.13757 0.14013 0.86144 D13 0.44759 0.00009 0.00593 -0.03487 -0.02501 0.42259 D14 3.06339 0.00013 0.00916 -0.06461 -0.05523 3.00816 D15 2.22580 -0.00009 -0.00469 -0.21083 -0.21564 2.01015 D16 -1.44159 -0.00005 -0.00146 -0.24057 -0.24587 -1.68746 D17 -1.93680 -0.00007 -0.00157 -0.10149 -0.10129 -2.03809 D18 0.67899 -0.00003 0.00166 -0.13123 -0.13152 0.54748 D19 0.09871 -0.00007 -0.00535 -0.14199 -0.14868 -0.04996 D20 -3.07251 -0.00003 -0.00329 -0.11563 -0.11963 3.09105 D21 -3.03961 -0.00007 -0.00449 -0.09523 -0.10175 -3.14137 D22 0.07235 -0.00003 -0.00243 -0.06888 -0.07270 -0.00036 D23 -0.09117 0.00003 0.00863 0.15681 0.16509 0.07392 D24 3.02697 0.00008 0.01219 0.19293 0.20590 -3.05032 D25 3.08275 -0.00000 0.00643 0.12831 0.13341 -3.06703 D26 -0.08230 0.00004 0.00998 0.16443 0.17421 0.09191 D27 3.11991 0.00006 0.00347 0.12681 0.12990 -3.03337 D28 -0.05229 0.00009 0.00558 0.15395 0.15990 0.10762 D29 -0.08234 0.00000 -0.00305 -0.01767 -0.01998 -0.10232 D30 3.12674 0.00007 0.00494 0.01782 0.02325 -3.13320 D31 3.08278 -0.00004 -0.00665 -0.05433 -0.06058 3.02220 D32 0.00868 0.00003 0.00134 -0.01885 -0.01735 -0.00868 D33 0.23284 -0.00003 -0.00515 -0.12749 -0.13277 0.10007 D34 2.50297 0.00002 -0.00724 -0.19672 -0.20461 2.29837 D35 -2.97511 -0.00009 -0.01285 -0.16177 -0.17408 3.13400 D36 -0.70497 -0.00004 -0.01494 -0.23100 -0.24592 -0.95089 D37 -3.10927 0.00001 0.00218 0.12974 0.13211 -2.97716 D38 -1.03994 -0.00002 0.00139 0.12987 0.13127 -0.90866 D39 1.10475 0.00002 0.00274 0.14664 0.14919 1.25394 D40 -2.46804 0.00001 0.00292 0.03144 0.03284 -2.43520 D41 -0.30243 0.00000 0.00595 0.03697 0.04149 -0.26093 D42 1.64962 -0.00002 0.00624 0.04598 0.05062 1.70024 D43 0.00728 -0.00002 0.00738 0.00533 0.01422 0.02149 D44 2.17289 -0.00003 0.01041 0.01085 0.02287 2.19576 D45 -2.15825 -0.00004 0.01070 0.01986 0.03200 -2.12625 D46 -1.04183 0.00001 0.00142 0.02807 0.02948 -1.01235 D47 1.06152 0.00004 0.00282 0.02921 0.03203 1.09354 D48 -3.13211 0.00003 0.00182 0.02423 0.02603 -3.10608 D49 3.12587 -0.00004 -0.00378 0.01313 0.00937 3.13525 D50 -1.05397 -0.00001 -0.00237 0.01428 0.01192 -1.04205 D51 1.03560 -0.00002 -0.00338 0.00930 0.00592 1.04152 D52 1.07461 -0.00004 -0.00390 0.00146 -0.00244 1.07217 D53 -3.10523 -0.00001 -0.00250 0.00261 0.00011 -3.10512 D54 -1.01567 -0.00002 -0.00351 -0.00237 -0.00589 -1.02156 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 1.229688 0.001800 NO RMS Displacement 0.351681 0.001200 NO Predicted change in Energy=-3.064440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148996 0.632815 0.266289 2 6 0 0.191199 0.895062 1.546282 3 6 0 1.356571 0.304048 2.117225 4 6 0 2.149981 -0.619803 1.371376 5 6 0 1.824132 -0.857535 0.083156 6 6 0 0.617625 -0.310796 -0.565424 7 1 0 0.879244 0.135204 -1.524840 8 1 0 2.410325 -1.561706 -0.496372 9 1 0 2.987008 -1.137482 1.820508 10 8 0 1.613830 0.677141 3.336872 11 6 0 2.833220 0.282650 4.038427 12 1 0 2.660764 0.604012 5.059088 13 1 0 2.966107 -0.792060 3.996724 14 1 0 3.673878 0.822097 3.607578 15 1 0 -0.365205 1.587441 2.165525 16 6 0 -0.373133 -1.542883 -0.987428 17 8 0 -0.587844 -2.417110 -0.202639 18 6 0 -0.954604 -1.376808 -2.361626 19 6 0 -1.951417 -2.457394 -2.753979 20 1 0 -1.500734 -3.446836 -2.706734 21 1 0 -2.820687 -2.444999 -2.093653 22 1 0 -2.299974 -2.288041 -3.773658 23 1 0 -1.400996 -0.375833 -2.413354 24 1 0 -0.087734 -1.352512 -3.042475 25 1 0 -1.001389 1.145031 -0.167439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350144 0.000000 3 C 2.408482 1.425962 0.000000 4 C 2.841754 2.482386 1.428038 0.000000 5 C 2.479499 2.806921 2.388583 1.349891 0.000000 6 C 1.473043 2.468853 2.849681 2.488934 1.474869 7 H 2.124391 3.237682 3.677090 3.251596 2.112817 8 H 3.456544 3.890072 3.379693 2.107947 1.084127 9 H 3.922253 3.467418 2.196446 1.081816 2.109276 10 O 3.540904 2.297299 1.301122 2.415098 3.603627 11 C 4.821333 3.683220 2.423214 2.897309 4.238213 12 H 5.555763 4.303866 3.231942 3.918908 5.253187 13 H 5.064611 4.068312 2.706395 2.754666 4.077304 14 H 5.080788 4.047631 2.803469 3.066258 4.320217 15 H 2.136622 1.082790 2.148009 3.439297 3.886820 16 C 2.521052 3.561142 4.005234 3.575211 2.538469 17 O 3.116813 3.825718 4.070285 3.633665 2.886448 18 C 3.404927 4.663261 5.312901 4.913941 3.737376 19 C 4.681894 5.858499 6.503612 6.100554 4.986347 20 H 5.225860 6.308950 6.745658 6.160423 5.053979 21 H 4.709586 5.785896 6.537449 6.328137 5.369627 22 H 5.429482 6.681305 7.402144 7.004033 5.824912 23 H 3.124957 4.452974 5.347201 5.195492 4.106830 24 H 3.859170 5.117234 5.608272 5.002630 3.697269 25 H 1.084923 2.102757 3.389235 3.926031 3.472267 6 7 8 9 10 6 C 0.000000 7 H 1.089881 0.000000 8 H 2.187079 2.506284 0.000000 9 H 3.462666 4.153764 2.424967 0.000000 10 O 4.146849 4.946671 4.510055 2.734563 0.000000 11 C 5.143586 5.898279 4.913745 2.638103 1.461066 12 H 6.053629 6.836790 5.967930 3.691562 2.016791 13 H 5.153656 5.975155 4.592293 2.203558 2.103000 14 H 5.295099 5.884175 4.911363 2.739591 2.082809 15 H 3.468046 4.156493 4.970552 4.333771 2.473314 16 C 1.636376 2.161767 2.826504 4.397659 5.251295 17 O 2.453839 3.227208 3.131614 4.302341 5.191329 18 C 2.614312 2.519800 3.851767 5.751855 6.579396 19 C 3.999704 4.030508 4.992378 6.859748 7.722355 20 H 4.348264 4.460065 4.871940 6.780035 7.951910 21 H 4.325771 4.546481 5.540307 7.124576 7.674849 22 H 4.765988 4.586581 5.784036 7.782715 8.641169 23 H 2.737500 2.500023 4.428011 6.144939 6.577464 24 H 2.778216 2.334858 3.573052 5.757506 6.907306 25 H 2.213375 2.529638 4.367426 5.006906 4.397554 11 12 13 14 15 11 C 0.000000 12 H 1.083865 0.000000 13 H 1.083697 1.780693 0.000000 14 H 1.087815 1.783492 1.804959 0.000000 15 H 3.929398 4.300736 4.484747 4.356543 0.000000 16 C 6.234780 7.097467 6.046158 6.563955 4.442983 17 O 6.081038 6.882325 5.736375 6.570577 4.657703 18 C 7.619848 8.488906 7.492831 7.866983 5.443277 19 C 8.748563 9.575407 8.516300 9.103209 6.563404 20 H 8.842478 9.697186 8.481560 9.212542 7.097342 21 H 8.775485 9.513384 8.562236 9.238903 6.358503 22 H 9.694678 10.535192 9.505177 9.992122 7.350957 23 H 7.745170 8.561272 7.767492 7.964986 5.088559 24 H 7.832298 8.775964 7.693528 7.943667 5.986950 25 H 5.756494 6.404736 6.069068 6.017737 2.458287 16 17 18 19 20 16 C 0.000000 17 O 1.194265 0.000000 18 C 1.501370 2.424452 0.000000 19 C 2.539294 2.893145 1.521592 0.000000 20 H 2.802237 2.857306 2.168495 1.088275 0.000000 21 H 2.833385 2.926142 2.166820 1.091702 1.766868 22 H 3.468581 3.962351 2.152718 1.090833 1.766328 23 H 2.109923 3.116936 1.097221 2.179882 3.086597 24 H 2.083485 3.073784 1.102547 2.185706 2.548624 25 H 2.879578 3.586238 3.343101 4.535439 5.270921 21 22 23 24 25 21 H 0.000000 22 H 1.765840 0.000000 23 H 2.529660 2.512992 0.000000 24 H 3.092382 2.510747 1.753384 0.000000 25 H 4.461890 5.145592 2.741687 3.916417 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.078779 1.388368 -0.306227 2 6 0 1.196969 1.433079 0.133497 3 6 0 2.029224 0.278390 0.047409 4 6 0 1.516134 -0.959435 -0.446373 5 6 0 0.249580 -0.993444 -0.912087 6 6 0 -0.680192 0.148197 -0.825972 7 1 0 -1.154052 0.317366 -1.792760 8 1 0 -0.159558 -1.926121 -1.283639 9 1 0 2.112497 -1.861995 -0.438585 10 8 0 3.253998 0.459599 0.447423 11 6 0 4.285039 -0.566551 0.310731 12 1 0 5.118489 -0.174567 0.882110 13 1 0 3.945750 -1.506011 0.731085 14 1 0 4.553026 -0.654357 -0.739894 15 1 0 1.648430 2.339667 0.516531 16 6 0 -1.939496 -0.253424 0.138694 17 8 0 -1.729028 -0.798202 1.180417 18 6 0 -3.262358 0.186024 -0.419010 19 6 0 -4.448636 -0.090044 0.493006 20 1 0 -4.528319 -1.149646 0.728030 21 1 0 -4.357696 0.462802 1.429972 22 1 0 -5.372592 0.223041 0.004947 23 1 0 -3.180069 1.252119 -0.665106 24 1 0 -3.358026 -0.336713 -1.385034 25 1 0 -0.672549 2.296279 -0.292385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7968253 0.4294090 0.4123527 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.6964968679 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.76D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.988619 0.150317 0.006155 -0.000501 Ang= 17.31 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= 11349075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 252 230. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1921 1681. Error on total polarization charges = 0.01673 SCF Done: E(RB3LYP) = -539.275458195 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0043 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 0.000609011 0.004263634 0.000992789 2 6 -0.001273302 0.001445704 -0.001098587 3 6 0.000647833 -0.002709971 0.003368682 4 6 0.000835070 -0.000170257 -0.001116082 5 6 -0.004530472 -0.005587093 -0.002454845 6 6 0.003248888 -0.002985359 0.004873251 7 1 0.000496651 0.002851824 -0.002563717 8 1 0.001541749 0.001251014 0.000386577 9 1 0.000599000 0.004037964 -0.000187708 10 8 0.002223064 -0.000729124 -0.000982350 11 6 -0.004589291 0.002614367 0.000054244 12 1 0.000754674 -0.000216173 0.000662541 13 1 0.000756933 -0.001978130 0.000085082 14 1 0.000588716 -0.001194090 -0.001075234 15 1 -0.000595273 -0.000226390 -0.001232751 16 6 -0.001483884 0.005431944 0.007253715 17 8 0.000232640 0.000371846 -0.004480669 18 6 0.003063401 -0.003970754 -0.002584539 19 6 -0.002097828 0.000948817 0.000001841 20 1 0.000375725 -0.001138056 0.000208028 21 1 0.000604169 -0.000589427 -0.000230032 22 1 0.000308411 0.000150950 0.000049669 23 1 0.001480906 -0.000427852 0.000468319 24 1 -0.003846619 0.000702548 0.000463042 25 1 0.000049829 -0.002147937 -0.000861266 ------------------------------------------------------------------- Cartesian Forces: Max 0.007253715 RMS 0.002293620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004943213 RMS 0.001408449 Search for a local minimum. Step number 88 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 88 87 DE= 2.50D-03 DEPred=-3.06D-04 R=-8.16D+00 Trust test=-8.16D+00 RLast= 8.92D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 ITU= 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 ITU= 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00247 0.00370 0.00615 0.00640 Eigenvalues --- 0.01362 0.01590 0.01635 0.01741 0.01919 Eigenvalues --- 0.02222 0.02510 0.02847 0.03235 0.03931 Eigenvalues --- 0.04257 0.04657 0.05286 0.05485 0.05751 Eigenvalues --- 0.05895 0.09647 0.09928 0.10500 0.10754 Eigenvalues --- 0.11168 0.11597 0.12169 0.14411 0.15474 Eigenvalues --- 0.15842 0.16093 0.16116 0.16358 0.16558 Eigenvalues --- 0.17236 0.17569 0.18381 0.20945 0.21759 Eigenvalues --- 0.24093 0.24457 0.26572 0.29509 0.31386 Eigenvalues --- 0.33046 0.33383 0.34383 0.34531 0.34749 Eigenvalues --- 0.34819 0.34994 0.35091 0.35183 0.35576 Eigenvalues --- 0.35899 0.36072 0.36140 0.37232 0.38485 Eigenvalues --- 0.39562 0.41225 0.43476 0.46603 0.48553 Eigenvalues --- 0.53638 0.72453 0.82344 1.20609 RFO step: Lambda=-6.29279442D-06 EMin= 4.86023815D-04 Quartic linear search produced a step of -0.95139. Iteration 1 RMS(Cart)= 0.29158222 RMS(Int)= 0.01686794 Iteration 2 RMS(Cart)= 0.05510723 RMS(Int)= 0.00034474 Iteration 3 RMS(Cart)= 0.00071814 RMS(Int)= 0.00018653 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55140 -0.00161 -0.00423 -0.00006 -0.00417 2.54723 R2 2.78365 0.00214 -0.00473 -0.00059 -0.00522 2.77843 R3 4.76410 -0.00171 -0.03989 -0.00109 -0.04098 4.72312 R4 2.05021 -0.00071 -0.00278 -0.00008 -0.00286 2.04735 R5 2.69468 0.00244 0.00582 -0.00045 0.00539 2.70006 R6 2.04618 -0.00054 -0.00207 -0.00001 -0.00207 2.04411 R7 2.69860 -0.00007 -0.00102 0.00046 -0.00065 2.69796 R8 2.45876 -0.00164 -0.00011 -0.00116 -0.00127 2.45749 R9 2.55092 0.00031 0.00443 -0.00007 0.00424 2.55516 R10 2.04434 -0.00155 -0.00353 -0.00013 -0.00366 2.04067 R11 2.78710 -0.00217 -0.01505 0.00075 -0.01434 2.77276 R12 2.04870 -0.00019 -0.00067 -0.00006 -0.00073 2.04798 R13 2.05958 0.00354 0.00215 0.00050 0.00264 2.06222 R14 2.76101 -0.00202 -0.01259 -0.00065 -0.01324 2.74777 R15 2.04821 0.00045 0.00092 -0.00003 0.00089 2.04909 R16 2.04789 0.00205 0.00868 0.00023 0.00891 2.05680 R17 2.05567 0.00027 0.00062 0.00009 0.00071 2.05638 R18 2.25683 -0.00326 -0.00938 0.00057 -0.00880 2.24803 R19 2.83718 0.00109 0.00196 -0.00005 0.00191 2.83909 R20 2.87539 0.00094 0.00352 0.00008 0.00360 2.87899 R21 2.07345 -0.00101 -0.00075 0.00011 -0.00064 2.07281 R22 2.08351 -0.00328 -0.01082 -0.00008 -0.01090 2.07261 R23 2.05654 0.00120 0.00380 0.00001 0.00381 2.06035 R24 2.06302 -0.00065 -0.00272 0.00014 -0.00258 2.06044 R25 2.06138 -0.00011 -0.00071 -0.00002 -0.00074 2.06064 A1 2.12772 -0.00098 -0.00637 0.00128 -0.00534 2.12238 A2 2.29360 -0.00140 -0.15026 0.00585 -0.14386 2.14974 A3 2.07747 0.00163 0.02133 0.00054 0.02191 2.09937 A4 0.66430 0.00096 0.02761 -0.00129 0.02519 0.68949 A5 2.07785 -0.00064 -0.01700 -0.00180 -0.01853 2.05932 A6 1.71003 -0.00100 0.04380 -0.00532 0.03842 1.74845 A7 2.10019 -0.00080 -0.01227 -0.00042 -0.01221 2.08797 A8 2.13756 -0.00088 -0.00048 0.00005 -0.00071 2.13685 A9 2.04429 0.00170 0.01384 0.00049 0.01407 2.05836 A10 2.10956 0.00033 0.00172 -0.00013 0.00188 2.11144 A11 2.00211 0.00145 0.00659 -0.00012 0.00635 2.00846 A12 2.17152 -0.00178 -0.00871 0.00025 -0.00858 2.16294 A13 2.06945 0.00107 0.00736 0.00010 0.00760 2.07706 A14 2.12071 -0.00220 -0.01965 -0.00003 -0.01976 2.10095 A15 2.09289 0.00115 0.01219 -0.00005 0.01205 2.10494 A16 2.15537 -0.00210 -0.02481 0.00026 -0.02433 2.13104 A17 2.08749 -0.00002 0.00365 0.00048 0.00405 2.09154 A18 2.03536 0.00229 0.02409 -0.00082 0.02318 2.05854 A19 1.99864 0.00255 0.01331 -0.00086 0.01311 2.01175 A20 1.93887 -0.00237 0.01934 -0.00070 0.01858 1.95745 A21 1.92031 0.00010 0.03376 -0.00021 0.03351 1.95383 A22 2.13849 -0.00173 -0.01308 0.00047 -0.01261 2.12588 A23 1.81246 0.00176 0.01306 0.00026 0.01331 1.82577 A24 1.93010 0.00014 -0.01554 -0.00098 -0.01651 1.91359 A25 1.89747 -0.00012 0.01925 0.00152 0.02077 1.91824 A26 1.92814 -0.00057 0.00096 -0.00015 0.00081 1.92895 A27 1.92719 0.00033 0.00015 -0.00021 -0.00007 1.92713 A28 1.96252 -0.00129 -0.01569 -0.00037 -0.01606 1.94646 A29 1.89751 0.00085 -0.13806 0.00260 -0.13517 1.76234 A30 1.97594 0.00459 0.18299 -0.00364 0.17955 2.15548 A31 2.23041 -0.00494 -0.01329 -0.00208 -0.01545 2.21496 A32 1.99455 -0.00034 -0.00544 -0.00011 -0.00555 1.98899 A33 1.87720 -0.00110 -0.01411 -0.00081 -0.01492 1.86228 A34 1.83708 0.00182 0.02515 0.00133 0.02648 1.86356 A35 1.94894 0.00109 0.00472 -0.00014 0.00456 1.95350 A36 1.95142 -0.00085 0.00166 0.00021 0.00186 1.95328 A37 1.84487 -0.00062 -0.01222 -0.00046 -0.01268 1.83219 A38 1.94247 -0.00000 -0.00152 -0.00044 -0.00196 1.94051 A39 1.93650 0.00056 0.00421 0.00108 0.00529 1.94179 A40 1.91783 -0.00048 -0.00489 -0.00040 -0.00529 1.91254 A41 1.89000 -0.00041 -0.00335 0.00020 -0.00315 1.88685 A42 1.89026 0.00015 0.00071 -0.00017 0.00054 1.89080 A43 1.88516 0.00017 0.00499 -0.00029 0.00471 1.88987 D1 0.05207 -0.00027 0.01450 -0.00235 0.01210 0.06417 D2 3.14071 0.00031 0.06162 0.00037 0.06191 -3.08057 D3 0.86477 0.00038 0.02499 -0.00315 0.02229 0.88706 D4 -2.32977 0.00096 0.07211 -0.00042 0.07210 -2.25767 D5 -3.07056 -0.00115 -0.07418 -0.00382 -0.07804 3.13458 D6 0.01808 -0.00057 -0.02706 -0.00110 -0.02823 -0.01015 D7 -0.07258 -0.00037 -0.14444 0.00425 -0.14005 -0.21263 D8 -2.26119 -0.00056 -0.22044 0.00580 -0.21460 -2.47578 D9 -2.13125 0.00078 0.08481 -0.00378 0.08109 -2.05016 D10 1.96333 0.00059 0.00881 -0.00223 0.00654 1.96987 D11 3.05005 0.00053 -0.05732 0.00575 -0.05148 2.99857 D12 0.86144 0.00034 -0.13332 0.00730 -0.12603 0.73541 D13 0.42259 -0.00026 0.02379 0.00498 0.02837 0.45096 D14 3.00816 -0.00148 0.05255 0.00009 0.05266 3.06082 D15 2.01015 0.00055 0.20516 -0.00117 0.20412 2.21428 D16 -1.68746 -0.00068 0.23392 -0.00606 0.22841 -1.45905 D17 -2.03809 0.00011 0.09637 0.00467 0.10068 -1.93741 D18 0.54748 -0.00111 0.12513 -0.00022 0.12497 0.67245 D19 -0.04996 0.00111 0.14145 -0.00058 0.14101 0.09105 D20 3.09105 0.00038 0.11381 0.00023 0.11411 -3.07803 D21 -3.14137 0.00063 0.09681 -0.00315 0.09382 -3.04755 D22 -0.00036 -0.00010 0.06917 -0.00234 0.06692 0.06657 D23 0.07392 -0.00143 -0.15707 0.00138 -0.15570 -0.08178 D24 -3.05032 -0.00239 -0.19589 -0.00022 -0.19618 3.03668 D25 -3.06703 -0.00064 -0.12692 0.00049 -0.12634 3.08981 D26 0.09191 -0.00159 -0.16574 -0.00110 -0.16682 -0.07491 D27 -3.03337 -0.00228 -0.12359 0.00057 -0.12297 3.12684 D28 0.10762 -0.00303 -0.15213 0.00141 -0.15076 -0.04315 D29 -0.10232 0.00107 0.01901 0.00082 0.01974 -0.08259 D30 -3.13320 -0.00089 -0.02212 0.00174 -0.02045 3.12953 D31 3.02220 0.00198 0.05764 0.00239 0.05999 3.08219 D32 -0.00868 0.00002 0.01651 0.00331 0.01980 0.01113 D33 0.10007 -0.00016 0.12632 -0.00353 0.12278 0.22285 D34 2.29837 -0.00128 0.19466 -0.00531 0.18941 2.48777 D35 3.13400 0.00162 0.16562 -0.00435 0.16119 -2.98800 D36 -0.95089 0.00050 0.23397 -0.00614 0.22782 -0.72307 D37 -2.97716 -0.00070 -0.12568 -0.00783 -0.13351 -3.11067 D38 -0.90866 -0.00031 -0.12489 -0.00834 -0.13323 -1.04189 D39 1.25394 -0.00192 -0.14194 -0.00842 -0.15037 1.10357 D40 -2.43520 -0.00089 -0.03124 -0.00608 -0.03714 -2.47234 D41 -0.26093 -0.00056 -0.03948 -0.00696 -0.04625 -0.30718 D42 1.70024 -0.00091 -0.04816 -0.00723 -0.05521 1.64503 D43 0.02149 0.00087 -0.01353 -0.01047 -0.02418 -0.00269 D44 2.19576 0.00119 -0.02176 -0.01136 -0.03330 2.16246 D45 -2.12625 0.00084 -0.03045 -0.01162 -0.04226 -2.16851 D46 -1.01235 -0.00083 -0.02805 -0.00081 -0.02886 -1.04121 D47 1.09354 -0.00097 -0.03047 -0.00012 -0.03059 1.06295 D48 -3.10608 -0.00071 -0.02477 -0.00005 -0.02482 -3.13090 D49 3.13525 0.00004 -0.00892 0.00047 -0.00845 3.12679 D50 -1.04205 -0.00009 -0.01134 0.00116 -0.01018 -1.05223 D51 1.04152 0.00017 -0.00563 0.00122 -0.00441 1.03711 D52 1.07217 0.00067 0.00232 0.00101 0.00333 1.07550 D53 -3.10512 0.00054 -0.00010 0.00170 0.00160 -3.10353 D54 -1.02156 0.00080 0.00560 0.00177 0.00737 -1.01419 Item Value Threshold Converged? Maximum Force 0.004943 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 1.170913 0.001800 NO RMS Displacement 0.326850 0.001200 NO Predicted change in Energy=-2.501859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102712 0.931799 0.200396 2 6 0 0.231620 1.086531 1.497012 3 6 0 1.351317 0.375022 2.027611 4 6 0 2.189487 -0.412447 1.181631 5 6 0 1.856215 -0.556675 -0.120826 6 6 0 0.608327 -0.015291 -0.670907 7 1 0 0.743688 0.376282 -1.680481 8 1 0 2.488870 -1.142220 -0.777623 9 1 0 3.087272 -0.867345 1.573019 10 8 0 1.549778 0.531804 3.303229 11 6 0 2.636814 -0.139171 3.997802 12 1 0 2.523924 0.158309 5.034403 13 1 0 2.525882 -1.217115 3.895958 14 1 0 3.593146 0.202477 3.606822 15 1 0 -0.317065 1.737957 2.163834 16 6 0 -0.410185 -1.303218 -0.875246 17 8 0 -0.704125 -1.968936 0.065808 18 6 0 -0.879723 -1.484665 -2.290787 19 6 0 -1.827163 -2.662266 -2.482236 20 1 0 -1.353817 -3.600191 -2.190729 21 1 0 -2.733444 -2.541084 -1.888264 22 1 0 -2.113276 -2.734186 -3.532014 23 1 0 -1.338832 -0.535962 -2.594656 24 1 0 0.018789 -1.576838 -2.912960 25 1 0 -0.953615 1.461136 -0.211365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347937 0.000000 3 C 2.400608 1.428812 0.000000 4 C 2.832666 2.485889 1.427696 0.000000 5 C 2.481156 2.820787 2.395571 1.352134 0.000000 6 C 1.470281 2.460852 2.826018 2.467731 1.467280 7 H 2.136045 3.295926 3.757547 3.302138 2.130880 8 H 3.460400 3.903392 3.386057 2.112078 1.083742 9 H 3.911139 3.460947 2.182582 1.079877 2.116868 10 O 3.538120 2.303841 1.300450 2.408737 3.605946 11 C 4.803361 3.679845 2.408018 2.864542 4.212688 12 H 5.555639 4.316178 3.234621 3.909151 5.247230 13 H 5.018418 4.040467 2.721254 2.851004 4.125433 14 H 5.078880 4.066044 2.747631 2.868788 4.181938 15 H 2.133291 1.081694 2.158621 3.445542 3.899764 16 C 2.499369 3.427889 3.787605 3.432566 2.502607 17 O 2.965481 3.501406 3.683429 3.469972 2.929958 18 C 3.556548 4.711003 5.204280 4.756825 3.613205 19 C 4.804950 5.841787 6.298140 5.883798 4.855620 20 H 5.274625 6.170770 6.396441 5.838623 4.883829 21 H 4.831580 5.780250 6.365769 6.179854 5.303460 22 H 5.604703 6.737026 7.251207 6.791369 5.668740 23 H 3.390373 4.673387 5.425140 5.169588 4.040865 24 H 4.000126 5.156228 5.476735 4.778432 3.494693 25 H 1.083411 2.112737 3.391956 3.915334 3.460477 6 7 8 9 10 6 C 0.000000 7 H 1.091280 0.000000 8 H 2.194948 2.483276 0.000000 9 H 3.450560 4.198125 2.441139 0.000000 10 O 4.120607 5.050874 4.509723 2.704650 0.000000 11 C 5.091851 6.007705 4.881872 2.571521 1.454058 12 H 6.020815 6.950282 5.955858 3.653834 2.021243 13 H 5.096828 6.067274 4.674328 2.415273 2.088738 14 H 5.220683 6.008760 4.717096 2.353037 2.091884 15 H 3.459189 4.214038 4.982053 4.327374 2.497624 16 C 1.654653 2.191015 2.905163 4.291409 4.966730 17 O 2.466173 3.262781 3.404417 4.226095 4.670618 18 C 2.645253 2.543828 3.708686 5.571995 6.423522 19 C 4.027282 4.060155 4.883072 6.619555 7.421416 20 H 4.360203 4.524623 4.775430 6.430981 7.462427 21 H 4.362227 4.543638 5.519321 6.975860 7.398664 22 H 4.794314 4.611446 5.594709 7.522776 8.414583 23 H 2.786277 2.450469 4.280241 6.088491 6.653513 24 H 2.795136 2.420570 3.293912 5.481147 6.740275 25 H 2.197881 2.493201 4.353023 4.993457 4.413955 11 12 13 14 15 11 C 0.000000 12 H 1.084334 0.000000 13 H 1.088412 1.785455 0.000000 14 H 1.088192 1.784145 1.799415 0.000000 15 H 3.951258 4.336665 4.451410 4.441808 0.000000 16 C 5.863941 6.757884 5.602883 6.195378 4.300398 17 O 5.474531 6.295427 5.066383 5.976651 4.276984 18 C 7.329579 8.242729 7.067216 7.591759 5.526801 19 C 8.263413 9.131674 7.856133 8.640783 6.574825 20 H 8.136443 9.020295 7.601242 8.517295 6.966556 21 H 8.321936 9.102195 7.929101 8.817531 6.369347 22 H 9.273380 10.161380 8.888086 9.599491 7.461175 23 H 7.708677 8.579361 7.584726 7.957891 5.371959 24 H 7.528584 8.511581 7.264729 7.645231 6.072438 25 H 5.759275 6.427185 6.012490 6.069251 2.474550 16 17 18 19 20 16 C 0.000000 17 O 1.189607 0.000000 18 C 1.502380 2.412238 0.000000 19 C 2.537175 2.869573 1.523496 0.000000 20 H 2.810164 2.859204 2.170306 1.090292 0.000000 21 H 2.820647 2.874698 2.171251 1.090336 1.765380 22 H 3.465055 3.938990 2.150256 1.090443 1.767990 23 H 2.099390 3.087773 1.096884 2.184553 3.090773 24 H 2.100278 3.090212 1.096777 2.184312 2.549436 25 H 2.894427 3.450285 3.606550 4.787733 5.449319 21 22 23 24 25 21 H 0.000000 22 H 1.767431 0.000000 23 H 2.542528 2.512090 0.000000 24 H 3.091046 2.503674 1.740079 0.000000 25 H 4.690154 5.474693 3.133189 4.180129 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.037363 1.610051 -0.063268 2 6 0 1.215490 1.446368 0.406308 3 6 0 1.955993 0.277233 0.050948 4 6 0 1.433059 -0.668395 -0.882135 5 6 0 0.179649 -0.494907 -1.358720 6 6 0 -0.698208 0.575511 -0.872426 7 1 0 -1.302103 1.003589 -1.674270 8 1 0 -0.226602 -1.198340 -2.076102 9 1 0 2.038933 -1.497020 -1.217442 10 8 0 3.124933 0.173704 0.611333 11 6 0 3.993559 -0.966524 0.367087 12 1 0 4.864280 -0.784824 0.987257 13 1 0 3.490818 -1.881784 0.673994 14 1 0 4.275791 -0.999011 -0.683366 15 1 0 1.694059 2.173663 1.048240 16 6 0 -1.807351 -0.144853 0.121935 17 8 0 -1.430404 -0.746874 1.076213 18 6 0 -3.231594 0.065311 -0.307610 19 6 0 -4.257483 -0.586133 0.611199 20 1 0 -4.107316 -1.664565 0.667512 21 1 0 -4.195729 -0.182126 1.622039 22 1 0 -5.261412 -0.399101 0.228822 23 1 0 -3.380838 1.149242 -0.384914 24 1 0 -3.309849 -0.305688 -1.336763 25 1 0 -0.610765 2.489352 0.204722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3944895 0.4607263 0.4489823 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.9679648398 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999796 0.020190 0.000382 0.000026 Ang= 2.31 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.991489 -0.130064 -0.005753 0.000598 Ang= -14.96 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= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1512 601. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 823 328. Error on total polarization charges = 0.01640 SCF Done: E(RB3LYP) = -539.277929288 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499758 0.000181036 0.000044140 2 6 -0.000063829 -0.000105194 -0.000049659 3 6 0.000123808 -0.000039324 -0.000196707 4 6 0.000037817 0.000179693 -0.000156592 5 6 -0.000096554 -0.000051147 -0.000046605 6 6 0.000331932 -0.000036359 0.000023704 7 1 0.000082440 0.000052071 0.000196079 8 1 0.000059735 0.000053064 0.000011274 9 1 -0.000064132 -0.000129433 0.000090908 10 8 0.000065557 0.000118778 0.000097419 11 6 -0.000008480 -0.000239404 0.000043987 12 1 -0.000004929 -0.000016223 0.000027145 13 1 0.000120253 0.000033183 0.000011883 14 1 0.000000501 0.000157358 0.000003550 15 1 0.000010834 -0.000017707 -0.000010358 16 6 -0.000492282 -0.000151646 -0.000049391 17 8 0.000248696 -0.000049370 0.000119441 18 6 -0.000057494 -0.000306992 -0.000091204 19 6 0.000082484 0.000147143 -0.000066653 20 1 -0.000032448 -0.000023049 -0.000020175 21 1 0.000120902 0.000019281 0.000017758 22 1 -0.000006081 -0.000021740 -0.000052084 23 1 0.000048327 -0.000012453 -0.000017664 24 1 -0.000000905 0.000017261 0.000019377 25 1 -0.000006393 0.000241177 0.000050430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499758 RMS 0.000132904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363533 RMS 0.000105673 Search for a local minimum. Step number 89 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 87 DE= 2.99D-05 DEPred=-2.50D-04 R=-1.20D-01 Trust test=-1.20D-01 RLast= 6.11D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 ITU= 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 ITU= 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 ITU= -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 ITU= 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90512. Iteration 1 RMS(Cart)= 0.02337642 RMS(Int)= 0.00009839 Iteration 2 RMS(Cart)= 0.00021898 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54723 0.00002 -0.00025 0.00000 -0.00025 2.54698 R2 2.77843 0.00018 0.00023 0.00000 0.00023 2.77866 R3 4.72312 0.00036 -0.00086 0.00000 -0.00086 4.72226 R4 2.04735 0.00010 -0.00006 0.00000 -0.00006 2.04729 R5 2.70006 0.00019 0.00066 0.00000 0.00066 2.70072 R6 2.04411 -0.00003 -0.00009 0.00000 -0.00009 2.04402 R7 2.69796 -0.00007 -0.00039 0.00000 -0.00039 2.69757 R8 2.45749 0.00022 0.00105 0.00000 0.00105 2.45854 R9 2.55516 -0.00010 0.00037 0.00000 0.00037 2.55554 R10 2.04067 0.00004 -0.00005 0.00000 -0.00005 2.04063 R11 2.77276 -0.00005 -0.00134 0.00000 -0.00134 2.77141 R12 2.04798 0.00001 0.00002 0.00000 0.00002 2.04799 R13 2.06222 -0.00015 -0.00035 0.00000 -0.00035 2.06187 R14 2.74777 0.00014 0.00001 0.00000 0.00001 2.74778 R15 2.04909 0.00003 0.00007 0.00000 0.00007 2.04916 R16 2.05680 -0.00004 0.00020 0.00000 0.00020 2.05700 R17 2.05638 0.00004 -0.00005 0.00000 -0.00005 2.05633 R18 2.24803 0.00006 -0.00095 0.00000 -0.00095 2.24708 R19 2.83909 0.00017 0.00014 0.00000 0.00014 2.83923 R20 2.87899 -0.00018 0.00009 0.00000 0.00009 2.87908 R21 2.07281 -0.00003 -0.00013 0.00000 -0.00013 2.07268 R22 2.07261 -0.00001 -0.00043 0.00000 -0.00043 2.07218 R23 2.06035 -0.00001 0.00017 0.00000 0.00017 2.06052 R24 2.06044 -0.00007 -0.00025 0.00000 -0.00025 2.06019 R25 2.06064 0.00005 -0.00001 0.00000 -0.00001 2.06063 A1 2.12238 -0.00027 -0.00123 0.00000 -0.00124 2.12115 A2 2.14974 -0.00019 -0.01274 0.00000 -0.01274 2.13700 A3 2.09937 0.00006 0.00047 0.00000 0.00047 2.09984 A4 0.68949 0.00029 0.00347 0.00000 0.00346 0.69295 A5 2.05932 0.00022 0.00060 0.00000 0.00060 2.05992 A6 1.74845 0.00008 0.00689 0.00000 0.00689 1.75534 A7 2.08797 0.00007 -0.00062 0.00000 -0.00062 2.08735 A8 2.13685 -0.00004 0.00018 0.00000 0.00018 2.13703 A9 2.05836 -0.00004 0.00044 0.00000 0.00044 2.05880 A10 2.11144 0.00004 -0.00006 0.00000 -0.00006 2.11138 A11 2.00846 -0.00000 0.00052 0.00000 0.00052 2.00898 A12 2.16294 -0.00004 -0.00052 0.00000 -0.00052 2.16242 A13 2.07706 -0.00001 0.00012 0.00000 0.00012 2.07718 A14 2.10095 -0.00004 -0.00081 0.00000 -0.00081 2.10014 A15 2.10494 0.00006 0.00068 0.00000 0.00068 2.10562 A16 2.13104 -0.00003 -0.00158 0.00000 -0.00158 2.12946 A17 2.09154 -0.00003 -0.00020 0.00000 -0.00020 2.09134 A18 2.05854 0.00006 0.00193 0.00000 0.00193 2.06047 A19 2.01175 0.00021 0.00080 0.00000 0.00080 2.01255 A20 1.95745 -0.00007 0.00158 0.00000 0.00158 1.95903 A21 1.95383 -0.00012 0.00179 0.00000 0.00178 1.95561 A22 2.12588 0.00015 -0.00103 0.00000 -0.00103 2.12485 A23 1.82577 -0.00001 0.00037 0.00000 0.00037 1.82615 A24 1.91359 0.00020 0.00016 0.00000 0.00016 1.91375 A25 1.91824 -0.00017 -0.00049 0.00000 -0.00049 1.91776 A26 1.92895 -0.00002 0.00018 0.00000 0.00018 1.92913 A27 1.92713 -0.00003 0.00020 0.00000 0.00020 1.92733 A28 1.94646 0.00003 -0.00039 0.00000 -0.00039 1.94607 A29 1.76234 -0.00017 -0.00900 0.00000 -0.00900 1.75334 A30 2.15548 0.00007 0.01158 0.00000 0.01158 2.16706 A31 2.21496 0.00017 0.00135 0.00000 0.00135 2.21631 A32 1.98899 0.00021 -0.00015 0.00000 -0.00015 1.98885 A33 1.86228 -0.00007 0.00008 0.00000 0.00008 1.86236 A34 1.86356 -0.00009 -0.00004 0.00000 -0.00004 1.86352 A35 1.95350 -0.00007 0.00035 0.00000 0.00035 1.95385 A36 1.95328 -0.00000 -0.00011 0.00000 -0.00011 1.95317 A37 1.83219 0.00001 -0.00015 0.00000 -0.00015 1.83204 A38 1.94051 0.00010 0.00033 0.00000 0.00033 1.94085 A39 1.94179 -0.00014 -0.00078 0.00000 -0.00078 1.94101 A40 1.91254 0.00003 0.00014 0.00000 0.00014 1.91268 A41 1.88685 -0.00000 -0.00034 0.00000 -0.00034 1.88651 A42 1.89080 -0.00004 0.00019 0.00000 0.00019 1.89099 A43 1.88987 0.00005 0.00049 0.00000 0.00049 1.89036 D1 0.06417 -0.00006 0.00284 0.00000 0.00284 0.06701 D2 -3.08057 -0.00013 0.00259 0.00000 0.00259 -3.07798 D3 0.88706 0.00017 0.00360 0.00000 0.00360 0.89066 D4 -2.25767 0.00010 0.00335 0.00000 0.00335 -2.25432 D5 3.13458 0.00014 0.00006 0.00000 0.00006 3.13464 D6 -0.01015 0.00007 -0.00019 0.00000 -0.00019 -0.01034 D7 -0.21263 0.00008 -0.01066 0.00000 -0.01066 -0.22329 D8 -2.47578 0.00014 -0.01549 0.00000 -0.01549 -2.49127 D9 -2.05016 0.00001 0.00729 0.00000 0.00729 -2.04287 D10 1.96987 0.00006 0.00246 0.00000 0.00246 1.97233 D11 2.99857 -0.00010 -0.00794 0.00000 -0.00794 2.99063 D12 0.73541 -0.00005 -0.01276 0.00000 -0.01276 0.72265 D13 0.45096 -0.00003 -0.00305 0.00000 -0.00305 0.44791 D14 3.06082 0.00012 0.00233 0.00000 0.00233 3.06314 D15 2.21428 -0.00013 0.01043 0.00000 0.01043 2.22471 D16 -1.45905 0.00002 0.01580 0.00000 0.01581 -1.44325 D17 -1.93741 -0.00003 0.00055 0.00000 0.00055 -1.93686 D18 0.67245 0.00013 0.00593 0.00000 0.00593 0.67837 D19 0.09105 -0.00002 0.00694 0.00000 0.00694 0.09799 D20 -3.07803 -0.00002 0.00499 0.00000 0.00499 -3.07303 D21 -3.04755 0.00004 0.00718 0.00000 0.00718 -3.04037 D22 0.06657 0.00005 0.00523 0.00000 0.00523 0.07180 D23 -0.08178 0.00004 -0.00850 0.00000 -0.00850 -0.09028 D24 3.03668 0.00010 -0.00879 0.00000 -0.00879 3.02789 D25 3.08981 0.00003 -0.00640 0.00000 -0.00640 3.08342 D26 -0.07491 0.00009 -0.00669 0.00000 -0.00669 -0.08160 D27 3.12684 0.00019 -0.00627 0.00000 -0.00627 3.12057 D28 -0.04315 0.00020 -0.00827 0.00000 -0.00827 -0.05142 D29 -0.08259 0.00001 0.00022 0.00000 0.00022 -0.08236 D30 3.12953 -0.00003 -0.00253 0.00000 -0.00253 3.12700 D31 3.08219 -0.00005 0.00053 0.00000 0.00053 3.08273 D32 0.01113 -0.00009 -0.00222 0.00000 -0.00222 0.00891 D33 0.22285 -0.00004 0.00904 0.00000 0.00904 0.23189 D34 2.48777 -0.00007 0.01376 0.00000 0.01376 2.50153 D35 -2.98800 -0.00000 0.01166 0.00000 0.01166 -2.97633 D36 -0.72307 -0.00003 0.01639 0.00000 0.01639 -0.70669 D37 -3.11067 0.00005 0.00127 0.00000 0.00127 -3.10940 D38 -1.04189 0.00011 0.00177 0.00000 0.00177 -1.04012 D39 1.10357 0.00017 0.00107 0.00000 0.00107 1.10464 D40 -2.47234 0.00004 0.00389 0.00000 0.00389 -2.46845 D41 -0.30718 0.00003 0.00431 0.00000 0.00431 -0.30288 D42 1.64503 -0.00003 0.00415 0.00000 0.00415 1.64919 D43 -0.00269 0.00012 0.00902 0.00000 0.00902 0.00633 D44 2.16246 0.00011 0.00944 0.00000 0.00944 2.17190 D45 -2.16851 0.00005 0.00929 0.00000 0.00928 -2.15922 D46 -1.04121 0.00001 -0.00056 0.00000 -0.00056 -1.04177 D47 1.06295 -0.00002 -0.00130 0.00000 -0.00130 1.06165 D48 -3.13090 -0.00003 -0.00110 0.00000 -0.00110 -3.13199 D49 3.12679 0.00000 -0.00083 0.00000 -0.00083 3.12596 D50 -1.05223 -0.00003 -0.00157 0.00000 -0.00157 -1.05380 D51 1.03711 -0.00004 -0.00137 0.00000 -0.00137 1.03574 D52 1.07550 0.00004 -0.00081 0.00000 -0.00081 1.07469 D53 -3.10353 0.00001 -0.00154 0.00000 -0.00154 -3.10507 D54 -1.01419 0.00000 -0.00134 0.00000 -0.00134 -1.01553 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.080214 0.001800 NO RMS Displacement 0.023477 0.001200 NO Predicted change in Energy=-3.742133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099922 0.951091 0.194657 2 6 0 0.231225 1.095354 1.493161 3 6 0 1.348534 0.377122 2.020665 4 6 0 2.191702 -0.398483 1.169059 5 6 0 1.860532 -0.533724 -0.135103 6 6 0 0.610398 0.006092 -0.679703 7 1 0 0.738502 0.395330 -1.690924 8 1 0 2.498478 -1.108352 -0.796425 9 1 0 3.091564 -0.851129 1.558214 10 8 0 1.541673 0.518389 3.299474 11 6 0 2.621261 -0.168035 3.990566 12 1 0 2.505495 0.116670 5.030470 13 1 0 2.504706 -1.244007 3.874086 14 1 0 3.581245 0.172875 3.608060 15 1 0 -0.317684 1.742897 2.163493 16 6 0 -0.409384 -1.288889 -0.868967 17 8 0 -0.703115 -1.940400 0.081411 18 6 0 -0.871559 -1.494516 -2.283704 19 6 0 -1.821851 -2.672408 -2.458931 20 1 0 -1.353311 -3.606698 -2.148282 21 1 0 -2.730034 -2.537353 -1.871130 22 1 0 -2.103328 -2.762026 -3.508594 23 1 0 -1.325374 -0.549970 -2.607562 24 1 0 0.029968 -1.601136 -2.898769 25 1 0 -0.948550 1.485013 -0.215794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347806 0.000000 3 C 2.400369 1.429160 0.000000 4 C 2.832375 2.485973 1.427490 0.000000 5 C 2.481290 2.821308 2.395646 1.352332 0.000000 6 C 1.470403 2.460000 2.823915 2.466196 1.466570 7 H 2.137110 3.299357 3.761431 3.304758 2.131355 8 H 3.460525 3.903711 3.386000 2.112144 1.083752 9 H 3.910610 3.460429 2.181883 1.079853 2.117429 10 O 3.538638 2.304980 1.301004 2.408705 3.606235 11 C 4.802729 3.680415 2.407808 2.863308 4.211126 12 H 5.556037 4.317718 3.235015 3.908241 5.246154 13 H 5.014055 4.038581 2.720287 2.851326 4.122264 14 H 5.080151 4.067727 2.747096 2.864613 4.179881 15 H 2.133235 1.081646 2.159173 3.445494 3.900151 16 C 2.498915 3.416817 3.770391 3.422283 2.502269 17 O 2.955908 3.475893 3.652517 3.455496 2.932218 18 C 3.566328 4.710442 5.192248 4.744094 3.606096 19 C 4.810022 5.833539 6.278356 5.868701 4.851195 20 H 5.275774 6.154685 6.367959 5.819322 4.881070 21 H 4.832619 5.769234 6.346255 6.167738 5.301095 22 H 5.613818 6.734023 7.234799 6.775991 5.661975 23 H 3.406957 4.684658 5.424922 5.162910 4.032781 24 H 4.012483 5.157578 5.463785 4.760954 3.482554 25 H 1.083379 2.112872 3.392015 3.914914 3.460167 6 7 8 9 10 6 C 0.000000 7 H 1.091094 0.000000 8 H 2.195554 2.481674 0.000000 9 H 3.449534 4.200887 2.441769 0.000000 10 O 4.118686 5.056115 4.509784 2.703651 0.000000 11 C 5.087760 6.011779 4.880015 2.569852 1.454061 12 H 6.017449 6.955361 5.954278 3.651941 2.021553 13 H 5.088039 6.064342 4.672485 2.421161 2.088936 14 H 5.219067 6.017467 4.713111 2.343126 2.091521 15 H 3.458554 4.217582 4.982119 4.326466 2.499417 16 C 1.659142 2.197692 2.914364 4.282462 4.944571 17 O 2.468490 3.267273 3.422440 4.215097 4.630404 18 C 2.649687 2.552490 3.703819 5.557034 6.406821 19 C 4.031854 4.068939 4.886250 6.602738 7.392814 20 H 4.366363 4.538842 4.785972 6.410007 7.421275 21 H 4.364297 4.545750 5.525791 6.963817 7.370223 22 H 4.798897 4.620479 5.591701 7.504064 8.390289 23 H 2.788021 2.448144 4.267770 6.078958 6.652401 24 H 2.800774 2.438604 3.279669 5.458990 6.722786 25 H 2.198349 2.491899 4.352548 4.992713 4.415052 11 12 13 14 15 11 C 0.000000 12 H 1.084371 0.000000 13 H 1.088517 1.785684 0.000000 14 H 1.088164 1.784278 1.799239 0.000000 15 H 3.953132 4.339875 4.451249 4.444479 0.000000 16 C 5.835768 6.728706 5.566911 6.172978 4.289050 17 O 5.429018 6.246591 5.015921 5.937922 4.248565 18 C 7.302452 8.215690 7.027112 7.571033 5.528579 19 C 8.222477 9.088234 7.801700 8.607988 6.566905 20 H 8.081279 8.960376 7.532298 8.471746 6.948532 21 H 8.283085 9.060170 7.879261 8.786302 6.357527 22 H 9.235146 10.121451 8.834157 9.569472 7.460257 23 H 7.697863 8.570853 7.560620 7.951816 5.388474 24 H 7.498767 8.482448 7.219656 7.622172 6.076999 25 H 5.759303 6.428536 6.008298 6.071458 2.474975 16 17 18 19 20 16 C 0.000000 17 O 1.189103 0.000000 18 C 1.502454 2.412666 0.000000 19 C 2.537158 2.870670 1.523545 0.000000 20 H 2.810673 2.858467 2.170654 1.090380 0.000000 21 H 2.819292 2.877007 2.170634 1.090204 1.765128 22 H 3.465142 3.940026 2.150394 1.090438 1.768176 23 H 2.099464 3.090483 1.096813 2.184793 3.091165 24 H 2.100148 3.087715 1.096551 2.184105 2.549308 25 H 2.900322 3.447032 3.627640 4.804006 5.461123 21 22 23 24 25 21 H 0.000000 22 H 1.767633 0.000000 23 H 2.542654 2.512023 0.000000 24 H 3.090332 2.504098 1.739742 0.000000 25 H 4.700346 5.496671 3.162865 4.204779 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.035680 1.624702 -0.013613 2 6 0 1.213867 1.435914 0.454975 3 6 0 1.948637 0.275979 0.058538 4 6 0 1.427529 -0.625555 -0.917889 5 6 0 0.176520 -0.427682 -1.391834 6 6 0 -0.698717 0.622636 -0.861157 7 1 0 -1.308957 1.080220 -1.641356 8 1 0 -0.227162 -1.096116 -2.143335 9 1 0 2.033523 -1.439625 -1.286865 10 8 0 3.112563 0.139990 0.623689 11 6 0 3.969716 -1.001020 0.344981 12 1 0 4.837598 -0.852701 0.977944 13 1 0 3.453670 -1.920884 0.614080 14 1 0 4.259678 -0.998545 -0.703836 15 1 0 1.693920 2.135602 1.125754 16 6 0 -1.798034 -0.142004 0.118423 17 8 0 -1.407962 -0.766672 1.052017 18 6 0 -3.226486 0.058107 -0.302113 19 6 0 -4.240199 -0.628283 0.604775 20 1 0 -4.075522 -1.705707 0.635883 21 1 0 -4.179163 -0.246941 1.624284 22 1 0 -5.248014 -0.445786 0.230531 23 1 0 -3.390863 1.141254 -0.354753 24 1 0 -3.302935 -0.290677 -1.338901 25 1 0 -0.605503 2.496590 0.284419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3622414 0.4638013 0.4520354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.4163633235 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001983 0.000036 0.000003 Ang= 0.23 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999834 -0.018207 -0.000346 -0.000023 Ang= -2.09 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= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1447 256. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1080. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1904 1827. Error on total polarization charges = 0.01664 SCF Done: E(RB3LYP) = -539.277958335 A.U. after 5 cycles NFock= 5 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 -0.000233224 0.000000284 -0.000116743 2 6 0.000268751 -0.000091473 0.000161402 3 6 -0.000040444 0.000134616 0.000090884 4 6 0.000015755 0.000011077 0.000005962 5 6 0.000245464 0.000126154 0.000152404 6 6 -0.000230119 -0.000001697 -0.000121465 7 1 -0.000053937 -0.000050597 0.000050089 8 1 -0.000085418 -0.000076172 -0.000008290 9 1 -0.000040073 -0.000080383 0.000011699 10 8 -0.000087474 -0.000049466 -0.000173199 11 6 0.000059328 -0.000051226 -0.000032143 12 1 -0.000002200 -0.000012083 -0.000013902 13 1 0.000027951 0.000075137 0.000024881 14 1 0.000022566 0.000020436 0.000016298 15 1 0.000005327 -0.000009947 0.000038811 16 6 0.000147618 -0.000136907 -0.000150087 17 8 0.000026404 -0.000066815 0.000104565 18 6 -0.000250149 0.000065487 0.000058103 19 6 0.000161601 0.000059981 0.000041570 20 1 -0.000003398 0.000044383 -0.000058993 21 1 -0.000039227 0.000014315 0.000027638 22 1 0.000002695 0.000010157 -0.000035857 23 1 -0.000038426 -0.000028604 -0.000041569 24 1 0.000143873 0.000020252 -0.000005249 25 1 -0.000023243 0.000073091 -0.000026810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268751 RMS 0.000095149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376879 RMS 0.000081212 Search for a local minimum. Step number 90 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 89 90 ITU= 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 ITU= -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 ITU= 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 ITU= 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 ITU= 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00195 0.00353 0.00584 0.00720 Eigenvalues --- 0.00943 0.01182 0.01533 0.01657 0.01786 Eigenvalues --- 0.02216 0.02423 0.02709 0.03002 0.03468 Eigenvalues --- 0.03865 0.04507 0.05005 0.05187 0.05511 Eigenvalues --- 0.05810 0.08880 0.09963 0.10392 0.10692 Eigenvalues --- 0.11275 0.11468 0.11950 0.14524 0.14868 Eigenvalues --- 0.15645 0.15999 0.16142 0.16299 0.16575 Eigenvalues --- 0.16715 0.17371 0.17686 0.18455 0.21559 Eigenvalues --- 0.22906 0.24530 0.26508 0.29569 0.31478 Eigenvalues --- 0.32690 0.33483 0.34135 0.34480 0.34737 Eigenvalues --- 0.34792 0.34867 0.34997 0.35168 0.35538 Eigenvalues --- 0.35772 0.35846 0.35950 0.36459 0.38879 Eigenvalues --- 0.39355 0.41109 0.42937 0.46423 0.49632 Eigenvalues --- 0.53166 0.57224 0.83016 1.17690 Eigenvalue 1 is 2.26D-05 Eigenvector: D24 D28 D36 D8 D39 1 0.24575 0.24086 -0.23458 0.23335 0.23134 D15 D26 D34 D27 D38 1 -0.22978 0.22249 -0.22169 0.21851 0.20765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 RFO step: Lambda=-3.28059945D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.57333 1.57333 Iteration 1 RMS(Cart)= 0.34534038 RMS(Int)= 0.02023995 Iteration 2 RMS(Cart)= 0.04933036 RMS(Int)= 0.00202101 Iteration 3 RMS(Cart)= 0.00106594 RMS(Int)= 0.00188923 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00188923 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00188923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54698 0.00016 0.00039 0.00853 0.00813 2.55511 R2 2.77866 -0.00005 -0.00036 0.00923 0.00833 2.78699 R3 4.72226 0.00002 0.00135 0.09840 0.09975 4.82201 R4 2.04729 0.00006 0.00009 0.00565 0.00575 2.05304 R5 2.70072 -0.00015 -0.00104 -0.00406 -0.00550 2.69522 R6 2.04402 0.00001 0.00014 0.00116 0.00130 2.04532 R7 2.69757 -0.00001 0.00061 -0.00012 0.00096 2.69853 R8 2.45854 -0.00016 -0.00165 0.00346 0.00181 2.46035 R9 2.55554 0.00002 -0.00059 -0.00798 -0.00778 2.54775 R10 2.04063 0.00001 0.00007 0.00435 0.00442 2.04504 R11 2.77141 0.00022 0.00211 0.02254 0.02513 2.79654 R12 2.04799 -0.00000 -0.00003 0.00294 0.00291 2.05090 R13 2.06187 -0.00007 0.00055 -0.00147 -0.00092 2.06095 R14 2.74778 0.00004 -0.00001 0.01076 0.01075 2.75853 R15 2.04916 -0.00001 -0.00011 0.00236 0.00225 2.05141 R16 2.05700 -0.00008 -0.00031 -0.00820 -0.00851 2.04849 R17 2.05633 0.00001 0.00008 -0.00007 0.00001 2.05634 R18 2.24708 0.00011 0.00150 0.00764 0.00914 2.25622 R19 2.83923 -0.00001 -0.00022 -0.00119 -0.00142 2.83781 R20 2.87908 -0.00017 -0.00015 -0.00401 -0.00415 2.87493 R21 2.07268 0.00000 0.00021 0.00251 0.00272 2.07540 R22 2.07218 0.00012 0.00067 0.01091 0.01159 2.08377 R23 2.06052 -0.00006 -0.00026 -0.00449 -0.00475 2.05577 R24 2.06019 0.00005 0.00039 0.00394 0.00433 2.06452 R25 2.06063 0.00003 0.00002 0.00270 0.00271 2.06334 A1 2.12115 0.00003 0.00194 -0.01096 -0.00743 2.11372 A2 2.13700 0.00012 0.02004 0.11508 0.12788 2.26488 A3 2.09984 -0.00002 -0.00073 -0.02096 -0.02719 2.07265 A4 0.69295 -0.00025 -0.00545 -0.04811 -0.04196 0.65099 A5 2.05992 -0.00001 -0.00094 0.03894 0.03613 2.09605 A6 1.75534 0.00006 -0.01084 0.01770 0.00468 1.76002 A7 2.08735 0.00004 0.00097 0.02581 0.02126 2.10861 A8 2.13703 0.00001 -0.00028 -0.00185 -0.00082 2.13621 A9 2.05880 -0.00005 -0.00069 -0.02418 -0.02316 2.03563 A10 2.11138 0.00002 0.00009 0.00436 0.00085 2.11223 A11 2.00898 -0.00007 -0.00082 -0.01693 -0.01605 1.99293 A12 2.16242 0.00005 0.00081 0.01304 0.01557 2.17799 A13 2.07718 -0.00002 -0.00019 -0.00986 -0.01295 2.06423 A14 2.10014 0.00002 0.00127 0.01661 0.01813 2.11828 A15 2.10562 0.00000 -0.00107 -0.00525 -0.00606 2.09956 A16 2.12946 0.00007 0.00249 0.02814 0.02845 2.15791 A17 2.09134 0.00001 0.00031 -0.00520 -0.00379 2.08755 A18 2.06047 -0.00008 -0.00304 -0.02327 -0.02523 2.03525 A19 2.01255 -0.00012 -0.00126 -0.00178 -0.00873 2.00383 A20 1.95903 0.00009 -0.00249 -0.02126 -0.02317 1.93586 A21 1.95561 0.00003 -0.00281 -0.03691 -0.04022 1.91539 A22 2.12485 0.00011 0.00162 0.01984 0.02146 2.14631 A23 1.82615 -0.00004 -0.00059 -0.00521 -0.00599 1.82016 A24 1.91375 0.00003 -0.00026 0.03921 0.03901 1.95277 A25 1.91776 0.00002 0.00076 -0.04129 -0.04057 1.87719 A26 1.92913 -0.00002 -0.00029 -0.00930 -0.00966 1.91947 A27 1.92733 -0.00001 -0.00032 -0.00315 -0.00382 1.92351 A28 1.94607 0.00001 0.00061 0.01815 0.01894 1.96501 A29 1.75334 0.00016 0.01415 0.11006 0.12446 1.87780 A30 2.16706 -0.00038 -0.01823 -0.11570 -0.13335 2.03371 A31 2.21631 0.00018 -0.00212 0.02415 0.02360 2.23991 A32 1.98885 0.00012 0.00023 0.02268 0.02290 2.01174 A33 1.86236 0.00002 -0.00013 0.02024 0.02025 1.88261 A34 1.86352 -0.00011 0.00006 -0.02248 -0.02239 1.84113 A35 1.95385 -0.00008 -0.00056 -0.02257 -0.02337 1.93049 A36 1.95317 0.00002 0.00017 0.00512 0.00533 1.95850 A37 1.83204 0.00002 0.00024 -0.00451 -0.00423 1.82781 A38 1.94085 0.00001 -0.00053 0.00828 0.00775 1.94859 A39 1.94101 -0.00001 0.00123 -0.00871 -0.00748 1.93352 A40 1.91268 -0.00003 -0.00021 0.00139 0.00115 1.91383 A41 1.88651 0.00002 0.00053 0.00367 0.00422 1.89073 A42 1.89099 -0.00000 -0.00029 0.00027 -0.00005 1.89094 A43 1.89036 0.00001 -0.00077 -0.00501 -0.00580 1.88456 D1 0.06701 0.00007 -0.00447 0.01429 0.01035 0.07736 D2 -3.07798 0.00006 -0.00408 -0.06489 -0.06821 3.13700 D3 0.89066 -0.00019 -0.00567 -0.01872 -0.02714 0.86352 D4 -2.25432 -0.00020 -0.00527 -0.09791 -0.10570 -2.36002 D5 3.13464 0.00004 -0.00009 0.12938 0.12651 -3.02204 D6 -0.01034 0.00003 0.00030 0.05020 0.04795 0.03761 D7 -0.22329 0.00000 0.01677 0.11593 0.13087 -0.09242 D8 -2.49127 -0.00001 0.02437 0.19132 0.21532 -2.27595 D9 -2.04287 -0.00008 -0.01146 -0.06428 -0.07683 -2.11970 D10 1.97233 -0.00009 -0.00387 0.01111 0.00761 1.97995 D11 2.99063 0.00003 0.01249 0.00578 0.01578 3.00641 D12 0.72265 0.00001 0.02008 0.08117 0.10023 0.82288 D13 0.44791 0.00009 0.00480 -0.03188 -0.02289 0.42502 D14 3.06314 0.00014 -0.00366 0.02130 0.02020 3.08334 D15 2.22471 -0.00009 -0.01641 -0.19503 -0.21218 2.01253 D16 -1.44325 -0.00004 -0.02487 -0.14184 -0.16909 -1.61234 D17 -1.93686 -0.00006 -0.00086 -0.12873 -0.13058 -2.06744 D18 0.67837 -0.00001 -0.00933 -0.07554 -0.08749 0.59088 D19 0.09799 -0.00007 -0.01092 -0.14592 -0.15828 -0.06029 D20 -3.07303 -0.00004 -0.00786 -0.12897 -0.13765 3.07250 D21 -3.04037 -0.00007 -0.01130 -0.07030 -0.08412 -3.12448 D22 0.07180 -0.00004 -0.00823 -0.05334 -0.06349 0.00830 D23 -0.09028 0.00004 0.01338 0.14086 0.15362 0.06334 D24 3.02789 0.00009 0.01383 0.21342 0.22787 -3.02742 D25 3.08342 0.00001 0.01006 0.12291 0.13129 -3.06847 D26 -0.08160 0.00006 0.01052 0.19546 0.20555 0.12395 D27 3.12057 0.00009 0.00987 0.20438 0.21388 -2.94874 D28 -0.05142 0.00012 0.01302 0.22170 0.23509 0.18367 D29 -0.08236 0.00000 -0.00035 -0.00475 -0.00461 -0.08698 D30 3.12700 0.00006 0.00398 0.00189 0.00590 3.13291 D31 3.08273 -0.00004 -0.00084 -0.07785 -0.07838 3.00435 D32 0.00891 0.00002 0.00349 -0.07120 -0.06786 -0.05895 D33 0.23189 -0.00003 -0.01422 -0.11734 -0.13202 0.09986 D34 2.50153 0.00001 -0.02165 -0.18502 -0.20746 2.29407 D35 -2.97633 -0.00009 -0.01835 -0.12324 -0.14153 -3.11786 D36 -0.70669 -0.00004 -0.02578 -0.19093 -0.21697 -0.92365 D37 -3.10940 0.00001 -0.00200 0.17161 0.16985 -2.93955 D38 -1.04012 -0.00001 -0.00278 0.17715 0.17457 -0.86555 D39 1.10464 0.00004 -0.00168 0.19858 0.19645 1.30109 D40 -2.46845 0.00001 -0.00612 0.01656 0.00970 -2.45875 D41 -0.30288 0.00000 -0.00678 0.01769 0.01058 -0.29230 D42 1.64919 -0.00002 -0.00654 0.01159 0.00452 1.65371 D43 0.00633 -0.00001 -0.01419 0.09028 0.07642 0.08275 D44 2.17190 -0.00001 -0.01485 0.09141 0.07730 2.24920 D45 -2.15922 -0.00003 -0.01461 0.08531 0.07124 -2.08798 D46 -1.04177 0.00001 0.00089 -0.00112 -0.00033 -1.04210 D47 1.06165 0.00004 0.00204 0.00325 0.00517 1.06683 D48 -3.13199 0.00003 0.00172 -0.00758 -0.00597 -3.13796 D49 3.12596 -0.00004 0.00131 -0.02742 -0.02599 3.09997 D50 -1.05380 -0.00002 0.00247 -0.02305 -0.02049 -1.07429 D51 1.03574 -0.00002 0.00215 -0.03388 -0.03163 1.00411 D52 1.07469 -0.00003 0.00127 -0.01012 -0.00884 1.06585 D53 -3.10507 -0.00001 0.00243 -0.00576 -0.00333 -3.10840 D54 -1.01553 -0.00001 0.00211 -0.01659 -0.01447 -1.03000 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 1.432064 0.001800 NO RMS Displacement 0.357780 0.001200 NO Predicted change in Energy=-3.238105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161484 0.689483 0.300192 2 6 0 0.199256 0.908914 1.584679 3 6 0 1.350587 0.275113 2.138686 4 6 0 2.111699 -0.663474 1.377802 5 6 0 1.758800 -0.881228 0.094944 6 6 0 0.563095 -0.282823 -0.539253 7 1 0 0.836665 0.158487 -1.498330 8 1 0 2.327309 -1.584020 -0.505670 9 1 0 2.921983 -1.225167 1.823984 10 8 0 1.625092 0.639339 3.358149 11 6 0 2.877428 0.298558 4.026273 12 1 0 2.705414 0.557855 5.066281 13 1 0 3.106586 -0.757511 3.940902 14 1 0 3.656662 0.930690 3.605189 15 1 0 -0.314937 1.620244 2.217975 16 6 0 -0.444199 -1.509546 -0.962946 17 8 0 -0.670681 -2.361583 -0.157817 18 6 0 -0.935559 -1.411366 -2.378589 19 6 0 -1.925524 -2.487579 -2.798393 20 1 0 -1.497506 -3.483653 -2.708430 21 1 0 -2.828171 -2.444738 -2.184437 22 1 0 -2.217927 -2.331915 -3.838805 23 1 0 -1.369691 -0.411962 -2.516007 24 1 0 -0.028619 -1.411661 -3.005779 25 1 0 -0.975109 1.273246 -0.121172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352107 0.000000 3 C 2.416221 1.426251 0.000000 4 C 2.856414 2.484480 1.427999 0.000000 5 C 2.489327 2.802873 2.383410 1.348213 0.000000 6 C 1.474809 2.462460 2.846541 2.493626 1.479866 7 H 2.124368 3.236414 3.674997 3.251687 2.114205 8 H 3.465880 3.887531 3.376830 2.107454 1.085291 9 H 3.936444 3.467680 2.195258 1.082191 2.112077 10 O 3.541959 2.291478 1.301962 2.419894 3.602570 11 C 4.824054 3.675122 2.427916 2.919974 4.254242 12 H 5.563455 4.304139 3.238257 3.930524 5.261295 13 H 5.101848 4.096502 2.719895 2.751023 4.077160 14 H 5.055634 4.004571 2.810408 3.144761 4.382550 15 H 2.137232 1.082335 2.142343 3.436542 3.881367 16 C 2.551700 3.571188 4.003297 3.567570 2.523316 17 O 3.126988 3.806473 4.038764 3.603240 2.856172 18 C 3.491221 4.730645 5.336333 4.894446 3.695807 19 C 4.775644 5.938196 6.537593 6.088278 4.952374 20 H 5.315244 6.372161 6.762728 6.138164 5.023450 21 H 4.807071 5.883752 6.599167 6.345452 5.355413 22 H 5.521693 6.764609 7.433793 6.981572 5.778688 23 H 3.256366 4.584969 5.434901 5.229252 4.101796 24 H 3.919426 5.148719 5.586854 4.935233 3.618108 25 H 1.086422 2.102808 3.392947 3.940329 3.487510 6 7 8 9 10 6 C 0.000000 7 H 1.090606 0.000000 8 H 2.192417 2.498745 0.000000 9 H 3.469474 4.159425 2.430988 0.000000 10 O 4.143425 4.943504 4.512819 2.740797 0.000000 11 C 5.151521 5.891144 4.938142 2.678395 1.459749 12 H 6.059561 6.837093 5.981407 3.706556 2.022733 13 H 5.173632 5.964633 4.589379 2.175804 2.117927 14 H 5.312172 5.881717 4.999011 2.891395 2.067171 15 H 3.463368 4.156182 4.966590 4.327729 2.454767 16 C 1.642865 2.170157 2.809966 4.379387 5.250861 17 O 2.447231 3.227974 3.116657 4.257489 5.161213 18 C 2.627305 2.525880 3.766158 5.707620 6.608517 19 C 4.019687 4.039989 4.915240 6.816038 7.764502 20 H 4.381405 4.491979 4.805202 6.721266 7.972017 21 H 4.345249 4.547366 5.489815 7.114707 7.750054 22 H 4.777018 4.583716 5.685798 7.727273 8.682931 23 H 2.767651 2.495813 4.368407 6.157539 6.676801 24 H 2.776355 2.342324 3.439571 5.662812 6.887738 25 H 2.227604 2.534122 4.383809 5.021257 4.389597 11 12 13 14 15 11 C 0.000000 12 H 1.085560 0.000000 13 H 1.084013 1.776965 0.000000 14 H 1.088168 1.782883 1.807017 0.000000 15 H 3.899742 4.285327 4.508771 4.263032 0.000000 16 C 6.260572 7.109556 6.100932 6.606034 4.464365 17 O 6.096888 6.871123 5.800025 6.612502 4.650365 18 C 7.647547 8.518251 7.530102 7.898059 5.541141 19 C 8.798123 9.621504 8.586814 9.157032 6.680730 20 H 8.877015 9.718253 8.534819 9.268962 7.191502 21 H 8.868622 9.602553 8.694128 9.325575 6.497819 22 H 9.733524 10.577836 9.557878 10.028382 7.478337 23 H 7.832259 8.662454 7.864359 8.033429 5.258608 24 H 7.798700 8.747118 7.649432 7.922929 6.046655 25 H 5.743985 6.400601 6.106116 5.954529 2.455167 16 17 18 19 20 16 C 0.000000 17 O 1.193941 0.000000 18 C 1.501705 2.430000 0.000000 19 C 2.553377 2.926285 1.521348 0.000000 20 H 2.837828 2.906597 2.172314 1.087868 0.000000 21 H 2.837242 2.961227 2.165071 1.092497 1.767649 22 H 3.477494 3.993059 2.150373 1.091874 1.767273 23 H 2.114999 3.138582 1.098254 2.167228 3.080365 24 H 2.086973 3.070095 1.102682 2.190630 2.557185 25 H 2.955399 3.647740 3.507797 4.713237 5.440119 21 22 23 24 25 21 H 0.000000 22 H 1.766936 0.000000 23 H 2.523743 2.481031 0.000000 24 H 3.095052 2.516718 1.742914 0.000000 25 H 4.638352 5.325653 2.954802 4.052842 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.039898 1.439774 -0.287756 2 6 0 1.235179 1.427816 0.161942 3 6 0 2.032000 0.248645 0.068015 4 6 0 1.485265 -0.970890 -0.434970 5 6 0 0.215995 -0.962148 -0.889454 6 6 0 -0.678915 0.213028 -0.799433 7 1 0 -1.148799 0.393267 -1.766978 8 1 0 -0.218563 -1.875021 -1.284016 9 1 0 2.050564 -1.893412 -0.411989 10 8 0 3.262493 0.403391 0.464306 11 6 0 4.302030 -0.595874 0.236928 12 1 0 5.129934 -0.267140 0.857370 13 1 0 3.983119 -1.586750 0.539489 14 1 0 4.578349 -0.548630 -0.814512 15 1 0 1.725844 2.316290 0.537854 16 6 0 -1.945346 -0.196264 0.163707 17 8 0 -1.716277 -0.739285 1.202047 18 6 0 -3.279759 0.147208 -0.433360 19 6 0 -4.482226 -0.150341 0.449836 20 1 0 -4.541622 -1.206325 0.704444 21 1 0 -4.433536 0.424573 1.377550 22 1 0 -5.399513 0.129370 -0.072211 23 1 0 -3.259886 1.208659 -0.714586 24 1 0 -3.322030 -0.396010 -1.392025 25 1 0 -0.579549 2.382551 -0.303940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8218462 0.4265878 0.4095250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.6561965351 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.79D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.990436 0.137861 0.005408 0.001341 Ang= 15.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11279163. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 207 206. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1921 106. Error on total polarization charges = 0.01715 SCF Done: E(RB3LYP) = -539.274104513 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0043 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 0.003646314 0.002386982 0.003674927 2 6 -0.002061934 0.002182655 -0.002231554 3 6 -0.000432426 -0.002040696 0.003536595 4 6 -0.000810252 -0.000819206 0.001864340 5 6 -0.004096241 -0.002486743 -0.005608128 6 6 0.002922309 -0.001974421 0.002948333 7 1 0.000096266 0.002476250 -0.002184595 8 1 -0.000012545 0.000644794 0.001190133 9 1 0.001916486 0.004726021 -0.000968084 10 8 0.002251912 -0.001610374 -0.000827140 11 6 -0.003569449 0.003217823 0.001492773 12 1 0.000131595 -0.000000718 -0.000529741 13 1 -0.000342238 -0.001674931 -0.001354775 14 1 0.001316539 -0.002079981 -0.000664025 15 1 -0.001039082 0.000118205 -0.001126396 16 6 0.004679109 0.003041229 0.005790487 17 8 -0.003881161 0.000577540 -0.004893058 18 6 0.000184800 0.000677801 -0.002692073 19 6 -0.001865657 0.000247018 0.000601249 20 1 0.000498715 -0.001367413 0.000370514 21 1 0.000941073 -0.000720708 -0.000532086 22 1 0.000531653 -0.000095381 0.000729618 23 1 0.001936893 -0.000053077 0.001926739 24 1 -0.002898279 -0.000804946 0.000962408 25 1 -0.000044398 -0.004567724 -0.001476460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005790487 RMS 0.002285882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005526607 RMS 0.001764907 Search for a local minimum. Step number 91 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 91 87 DE= 3.85D-03 DEPred=-3.24D-04 R=-1.19D+01 Trust test=-1.19D+01 RLast= 9.20D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 ITU= 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 ITU= -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 ITU= 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 ITU= 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00164 0.00281 0.00441 0.00669 Eigenvalues --- 0.01157 0.01528 0.01554 0.01619 0.01745 Eigenvalues --- 0.02155 0.02321 0.02657 0.03117 0.03523 Eigenvalues --- 0.03838 0.04186 0.04691 0.04968 0.05424 Eigenvalues --- 0.05780 0.08900 0.09878 0.10500 0.10786 Eigenvalues --- 0.10884 0.11706 0.11931 0.14363 0.14802 Eigenvalues --- 0.15726 0.15967 0.16157 0.16346 0.16603 Eigenvalues --- 0.17126 0.17244 0.17877 0.18842 0.22108 Eigenvalues --- 0.22838 0.24691 0.26545 0.29783 0.31490 Eigenvalues --- 0.32833 0.33780 0.34127 0.34371 0.34575 Eigenvalues --- 0.34812 0.34860 0.35018 0.35177 0.35526 Eigenvalues --- 0.35747 0.35884 0.36078 0.37083 0.38438 Eigenvalues --- 0.39423 0.40885 0.43181 0.46409 0.48034 Eigenvalues --- 0.52935 0.56522 0.82538 1.19068 RFO step: Lambda=-2.81752832D-04 EMin= 3.63057690D-05 Quartic linear search produced a step of -0.96354. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.123 Iteration 1 RMS(Cart)= 0.28563588 RMS(Int)= 0.01631318 Iteration 2 RMS(Cart)= 0.04380345 RMS(Int)= 0.00065278 Iteration 3 RMS(Cart)= 0.00074207 RMS(Int)= 0.00046093 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00046093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55511 -0.00279 -0.00786 -0.00055 -0.00817 2.54694 R2 2.78699 0.00049 -0.00800 -0.00059 -0.00842 2.77857 R3 4.82201 -0.00253 -0.09620 -0.00646 -0.10266 4.71935 R4 2.05304 -0.00185 -0.00555 -0.00029 -0.00584 2.04720 R5 2.69522 0.00188 0.00536 -0.00105 0.00440 2.69962 R6 2.04532 -0.00009 -0.00126 0.00029 -0.00097 2.04435 R7 2.69853 -0.00052 -0.00097 0.00069 -0.00041 2.69812 R8 2.46035 -0.00246 -0.00164 -0.00171 -0.00335 2.45700 R9 2.54775 0.00161 0.00754 -0.00001 0.00728 2.55504 R10 2.04504 -0.00141 -0.00426 0.00013 -0.00413 2.04091 R11 2.79654 -0.00461 -0.02435 0.00073 -0.02374 2.77280 R12 2.05090 -0.00108 -0.00280 -0.00035 -0.00315 2.04775 R13 2.06095 0.00295 0.00085 0.00030 0.00115 2.06210 R14 2.75853 -0.00240 -0.01036 0.00070 -0.00965 2.74887 R15 2.05141 -0.00055 -0.00216 -0.00065 -0.00281 2.04860 R16 2.04849 0.00168 0.00822 -0.00050 0.00772 2.05620 R17 2.05634 0.00001 -0.00001 -0.00003 -0.00004 2.05630 R18 2.25622 -0.00297 -0.00891 0.00169 -0.00721 2.24901 R19 2.83781 -0.00122 0.00138 -0.00038 0.00100 2.83881 R20 2.87493 0.00100 0.00401 -0.00018 0.00383 2.87876 R21 2.07540 -0.00104 -0.00264 0.00001 -0.00262 2.07277 R22 2.08377 -0.00295 -0.01121 0.00075 -0.01045 2.07331 R23 2.05577 0.00146 0.00459 -0.00008 0.00451 2.06028 R24 2.06452 -0.00107 -0.00420 0.00014 -0.00406 2.06046 R25 2.06334 -0.00085 -0.00262 -0.00028 -0.00289 2.06045 A1 2.11372 0.00127 0.00704 0.00417 0.01070 2.12441 A2 2.26488 0.00030 -0.12450 0.02433 -0.09882 2.16606 A3 2.07265 0.00178 0.02624 -0.00083 0.02591 2.09856 A4 0.65099 0.00066 0.04079 -0.00128 0.03656 0.68756 A5 2.09605 -0.00301 -0.03475 -0.00343 -0.03772 2.05832 A6 1.76002 -0.00294 -0.00381 -0.01813 -0.02180 1.73822 A7 2.10861 -0.00185 -0.02055 -0.00100 -0.02031 2.08830 A8 2.13621 -0.00055 0.00081 0.00036 0.00048 2.13669 A9 2.03563 0.00244 0.02236 0.00089 0.02255 2.05819 A10 2.11223 -0.00016 -0.00082 -0.00103 -0.00098 2.11125 A11 1.99293 0.00372 0.01552 0.00091 0.01603 2.00896 A12 2.17799 -0.00356 -0.01506 0.00016 -0.01530 2.16269 A13 2.06423 0.00128 0.01249 0.00005 0.01303 2.07726 A14 2.11828 -0.00168 -0.01755 0.00222 -0.01568 2.10260 A15 2.09956 0.00047 0.00591 -0.00208 0.00349 2.10305 A16 2.15791 -0.00204 -0.02757 0.00188 -0.02511 2.13280 A17 2.08755 0.00019 0.00363 0.00035 0.00371 2.09126 A18 2.03525 0.00190 0.02450 -0.00279 0.02143 2.05668 A19 2.00383 0.00154 0.00848 -0.00329 0.00681 2.01064 A20 1.93586 -0.00202 0.02249 -0.00261 0.01975 1.95561 A21 1.91539 0.00055 0.03893 -0.00276 0.03615 1.95154 A22 2.14631 -0.00394 -0.02079 0.00049 -0.02030 2.12602 A23 1.82016 0.00075 0.00581 -0.00211 0.00368 1.82384 A24 1.95277 -0.00293 -0.03757 -0.00354 -0.04112 1.91165 A25 1.87719 0.00235 0.03904 0.00340 0.04246 1.91965 A26 1.91947 0.00075 0.00933 0.00119 0.01048 1.92995 A27 1.92351 0.00071 0.00370 0.00027 0.00398 1.92749 A28 1.96501 -0.00143 -0.01829 0.00063 -0.01763 1.94738 A29 1.87780 0.00325 -0.12083 0.02020 -0.10084 1.77697 A30 2.03371 0.00131 0.12966 -0.02935 0.10000 2.13371 A31 2.23991 -0.00553 -0.02260 -0.00291 -0.02638 2.21353 A32 2.01174 -0.00272 -0.02208 -0.00242 -0.02450 1.98724 A33 1.88261 -0.00113 -0.01951 -0.00114 -0.02061 1.86200 A34 1.84113 0.00198 0.02157 -0.00096 0.02059 1.86172 A35 1.93049 0.00291 0.02255 0.00274 0.02527 1.95576 A36 1.95850 -0.00056 -0.00515 -0.00092 -0.00609 1.95241 A37 1.82781 -0.00038 0.00406 0.00303 0.00707 1.83488 A38 1.94859 -0.00015 -0.00743 -0.00155 -0.00898 1.93962 A39 1.93352 0.00071 0.00713 0.00151 0.00865 1.94217 A40 1.91383 -0.00030 -0.00110 0.00066 -0.00044 1.91339 A41 1.89073 -0.00046 -0.00410 0.00034 -0.00375 1.88698 A42 1.89094 0.00014 0.00007 -0.00034 -0.00027 1.89066 A43 1.88456 0.00006 0.00564 -0.00066 0.00497 1.88953 D1 0.07736 -0.00060 -0.00969 -0.00803 -0.01789 0.05947 D2 3.13700 0.00018 0.06598 -0.00425 0.06144 -3.08474 D3 0.86352 0.00100 0.02651 -0.00677 0.02082 0.88434 D4 -2.36002 0.00178 0.10218 -0.00299 0.10015 -2.25987 D5 -3.02204 -0.00157 -0.12189 -0.00560 -0.12740 3.13375 D6 0.03761 -0.00079 -0.04622 -0.00182 -0.04807 -0.01046 D7 -0.09242 -0.00046 -0.12718 0.02055 -0.10618 -0.19860 D8 -2.27595 -0.00073 -0.20903 0.02908 -0.17977 -2.45573 D9 -2.11970 0.00050 0.07477 -0.01470 0.06023 -2.05947 D10 1.97995 0.00023 -0.00709 -0.00617 -0.01336 1.96659 D11 3.00641 0.00064 -0.01601 0.01815 0.00240 3.00881 D12 0.82288 0.00037 -0.09787 0.02668 -0.07119 0.75169 D13 0.42502 0.00092 0.02175 0.00376 0.02446 0.44948 D14 3.08334 -0.00243 -0.01923 -0.01604 -0.03549 3.04785 D15 2.01253 0.00340 0.20550 -0.02120 0.18458 2.19711 D16 -1.61234 0.00005 0.16452 -0.04100 0.12463 -1.48771 D17 -2.06744 0.00187 0.12588 0.00051 0.12591 -1.94153 D18 0.59088 -0.00148 0.08490 -0.01929 0.06596 0.65684 D19 -0.06029 0.00145 0.15321 -0.01127 0.14227 0.08198 D20 3.07250 0.00079 0.13314 -0.00687 0.12643 -3.08425 D21 -3.12448 0.00084 0.08178 -0.01482 0.06737 -3.05712 D22 0.00830 0.00018 0.06171 -0.01042 0.05154 0.05984 D23 0.06334 -0.00129 -0.14888 0.01667 -0.13223 -0.06889 D24 -3.02742 -0.00298 -0.22045 0.01235 -0.20834 3.04742 D25 -3.06847 -0.00059 -0.12715 0.01178 -0.11513 3.09959 D26 0.12395 -0.00228 -0.19873 0.00746 -0.19124 -0.06729 D27 -2.94874 -0.00374 -0.20672 -0.00254 -0.20915 3.12530 D28 0.18367 -0.00441 -0.22736 0.00205 -0.22541 -0.04174 D29 -0.08698 0.00047 0.00447 -0.00284 0.00144 -0.08554 D30 3.13291 -0.00036 -0.00594 0.00606 0.00001 3.13292 D31 3.00435 0.00207 0.07557 0.00157 0.07699 3.08134 D32 -0.05895 0.00124 0.06516 0.01046 0.07557 0.01661 D33 0.09986 0.00029 0.12812 -0.01529 0.11289 0.21275 D34 2.29407 -0.00080 0.20129 -0.02364 0.17780 2.47187 D35 -3.11786 0.00103 0.13754 -0.02382 0.11360 -3.00426 D36 -0.92365 -0.00005 0.21071 -0.03217 0.17852 -0.74514 D37 -2.93955 -0.00027 -0.16353 -0.00509 -0.16866 -3.10821 D38 -0.86555 -0.00043 -0.16803 -0.00674 -0.17471 -1.04026 D39 1.30109 -0.00250 -0.18918 -0.00589 -0.19509 1.10600 D40 -2.45875 -0.00012 -0.00895 0.00057 -0.00815 -2.46691 D41 -0.29230 0.00088 -0.00976 0.00156 -0.00793 -0.30023 D42 1.65371 0.00088 -0.00394 0.00407 0.00039 1.65409 D43 0.08275 -0.00079 -0.07272 -0.01930 -0.09229 -0.00954 D44 2.24920 0.00021 -0.07353 -0.01830 -0.09207 2.15714 D45 -2.08798 0.00021 -0.06770 -0.01579 -0.08375 -2.17173 D46 -1.04210 -0.00043 0.00026 0.00494 0.00518 -1.03693 D47 1.06683 -0.00063 -0.00512 0.00537 0.00022 1.06705 D48 -3.13796 -0.00031 0.00564 0.00591 0.01153 -3.12643 D49 3.09997 0.00078 0.02496 0.00607 0.03106 3.13102 D50 -1.07429 0.00058 0.01958 0.00650 0.02610 -1.04819 D51 1.00411 0.00090 0.03034 0.00705 0.03740 1.04152 D52 1.06585 -0.00027 0.00844 0.00110 0.00954 1.07540 D53 -3.10840 -0.00047 0.00306 0.00153 0.00459 -3.10382 D54 -1.03000 -0.00015 0.01381 0.00208 0.01589 -1.01411 Item Value Threshold Converged? Maximum Force 0.005527 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 1.316670 0.001800 NO RMS Displacement 0.310683 0.001200 NO Predicted change in Energy=-9.230172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104840 0.901419 0.202467 2 6 0 0.229857 1.072334 1.496796 3 6 0 1.354649 0.374432 2.034025 4 6 0 2.190904 -0.425381 1.197639 5 6 0 1.859365 -0.581931 -0.103769 6 6 0 0.613613 -0.045267 -0.663299 7 1 0 0.758271 0.349276 -1.670356 8 1 0 2.489166 -1.179570 -0.752166 9 1 0 3.087626 -0.879085 1.593184 10 8 0 1.557900 0.551887 3.305909 11 6 0 2.650134 -0.105112 4.006880 12 1 0 2.537384 0.207491 5.038762 13 1 0 2.541137 -1.184252 3.920101 14 1 0 3.604610 0.233939 3.609287 15 1 0 -0.322909 1.726963 2.157288 16 6 0 -0.401712 -1.327244 -0.884641 17 8 0 -0.690601 -2.014343 0.043171 18 6 0 -0.889700 -1.471100 -2.298104 19 6 0 -1.840937 -2.642789 -2.505367 20 1 0 -1.365213 -3.587064 -2.239500 21 1 0 -2.740711 -2.533975 -1.899213 22 1 0 -2.138682 -2.691944 -3.553116 23 1 0 -1.349848 -0.513656 -2.571377 24 1 0 0.002006 -1.551623 -2.932229 25 1 0 -0.960298 1.420301 -0.212944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347784 0.000000 3 C 2.400506 1.428579 0.000000 4 C 2.832174 2.485629 1.427784 0.000000 5 C 2.480364 2.820229 2.395731 1.352068 0.000000 6 C 1.470354 2.462176 2.828575 2.468891 1.467304 7 H 2.134781 3.291335 3.752164 3.298170 2.129260 8 H 3.459871 3.902996 3.385987 2.111753 1.083624 9 H 3.911026 3.461816 2.183771 1.080006 2.115792 10 O 3.538111 2.303791 1.300189 2.408433 3.605874 11 C 4.803805 3.680305 2.408402 2.864489 4.213087 12 H 5.554515 4.314876 3.233447 3.908299 5.246763 13 H 5.017172 4.038143 2.719289 2.847867 4.125425 14 H 5.080549 4.068720 2.750185 2.872162 4.183098 15 H 2.133167 1.081822 2.158410 3.445689 3.899447 16 C 2.497374 3.439200 3.807771 3.445418 2.505538 17 O 2.978281 3.533814 3.721935 3.487216 2.928434 18 C 3.535210 4.703587 5.216362 4.775340 3.628097 19 C 4.786210 5.840174 6.318344 5.906344 4.868988 20 H 5.262910 6.181758 6.430716 5.869934 4.897966 21 H 4.813191 5.776038 6.379746 6.193342 5.309877 22 H 5.581503 6.729144 7.267886 6.815592 5.686346 23 H 3.353609 4.643368 5.414123 5.172060 4.048802 24 H 3.981853 5.152992 5.495727 4.807859 3.519982 25 H 1.083334 2.112051 3.391414 3.914890 3.459963 6 7 8 9 10 6 C 0.000000 7 H 1.091217 0.000000 8 H 2.193682 2.485245 0.000000 9 H 3.450755 4.193502 2.439080 0.000000 10 O 4.123455 5.044172 4.509232 2.705765 0.000000 11 C 5.095250 6.001385 4.881484 2.572229 1.454641 12 H 6.023146 6.942450 5.954923 3.654507 2.020093 13 H 5.100999 6.064942 4.672558 2.409631 2.087621 14 H 5.222931 5.999131 4.718527 2.360247 2.093358 15 H 3.460286 4.209255 4.982030 4.329139 2.497515 16 C 1.650255 2.184863 2.897678 4.303016 4.993188 17 O 2.465225 3.259156 3.382355 4.238674 4.720885 18 C 2.639231 2.534492 3.727151 5.595689 6.441133 19 C 4.020591 4.050380 4.895357 6.648271 7.451777 20 H 4.352526 4.508645 4.781676 6.469188 7.511795 21 H 4.355759 4.539646 5.522838 6.993211 7.422526 22 H 4.788640 4.602841 5.616901 7.555472 8.439987 23 H 2.777648 2.449624 4.300117 6.096580 6.643258 24 H 2.791275 2.403680 3.328223 5.518399 6.764609 25 H 2.197249 2.494919 4.353032 4.993491 4.413365 11 12 13 14 15 11 C 0.000000 12 H 1.084073 0.000000 13 H 1.088096 1.785599 0.000000 14 H 1.088145 1.784116 1.799679 0.000000 15 H 3.951769 4.335086 4.448083 4.445541 0.000000 16 C 5.893586 6.788255 5.636165 6.219590 4.311348 17 O 5.524189 6.349202 5.115053 6.018372 4.313010 18 C 7.358612 8.269957 7.107672 7.615987 5.513563 19 C 8.307761 9.176474 7.913062 8.678626 6.568066 20 H 8.201479 9.088564 7.679437 8.573652 6.975458 21 H 8.357183 9.138348 7.973962 8.846921 6.360547 22 H 9.315471 10.202583 8.945547 9.635674 7.445299 23 H 7.709749 8.575829 7.597944 7.956517 5.332471 24 H 7.566784 8.547475 7.316869 7.678439 6.062828 25 H 5.759255 6.425348 6.010474 6.070856 2.473521 16 17 18 19 20 16 C 0.000000 17 O 1.190125 0.000000 18 C 1.502233 2.411705 0.000000 19 C 2.535504 2.865879 1.523372 0.000000 20 H 2.805488 2.852917 2.169527 1.090254 0.000000 21 H 2.820722 2.871553 2.171418 1.090347 1.765442 22 H 3.464135 3.935653 2.150691 1.090342 1.767790 23 H 2.099039 3.085859 1.096865 2.186031 3.091313 24 H 2.099036 3.089793 1.097151 2.183871 2.547976 25 H 2.883088 3.454723 3.565540 4.747571 5.417064 21 22 23 24 25 21 H 0.000000 22 H 1.767142 0.000000 23 H 2.543225 2.516150 0.000000 24 H 3.091057 2.503673 1.742154 0.000000 25 H 4.652921 5.427329 3.074759 4.141603 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.045103 1.586094 -0.114778 2 6 0 1.211171 1.455190 0.355500 3 6 0 1.964020 0.281918 0.043265 4 6 0 1.444013 -0.710803 -0.841418 5 6 0 0.188568 -0.567722 -1.322536 6 6 0 -0.697384 0.517168 -0.885405 7 1 0 -1.292802 0.911770 -1.710342 8 1 0 -0.216186 -1.309204 -2.001227 9 1 0 2.053063 -1.551106 -1.140352 10 8 0 3.138914 0.216943 0.596339 11 6 0 4.019797 -0.922791 0.393772 12 1 0 4.891525 -0.703112 0.999616 13 1 0 3.529043 -1.828578 0.744008 14 1 0 4.295808 -0.997587 -0.656125 15 1 0 1.683467 2.212409 0.966968 16 6 0 -1.817521 -0.157361 0.121395 17 8 0 -1.456866 -0.741285 1.093690 18 6 0 -3.236117 0.077563 -0.313462 19 6 0 -4.275472 -0.528198 0.621128 20 1 0 -4.147115 -1.607623 0.704908 21 1 0 -4.205666 -0.099824 1.621368 22 1 0 -5.275476 -0.330874 0.233955 23 1 0 -3.358102 1.162677 -0.417191 24 1 0 -3.322607 -0.319080 -1.332743 25 1 0 -0.627165 2.468520 0.122165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4318345 0.4574137 0.4457491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.5039665683 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999197 0.040052 0.000970 -0.000230 Ang= 4.59 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994906 -0.100692 -0.004527 -0.001515 Ang= -11.57 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= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1458 254. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1886 1747. Error on total polarization charges = 0.01613 SCF Done: E(RB3LYP) = -539.277852456 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 -0.000835100 0.000562993 -0.000293779 2 6 -0.000133553 -0.000146019 0.000169511 3 6 0.000319134 -0.000291815 -0.000215301 4 6 0.000236120 0.000309910 -0.000472811 5 6 -0.000395339 -0.000759865 0.000196721 6 6 0.000766070 -0.000211428 0.000604114 7 1 0.000342505 0.000282564 -0.000006691 8 1 0.000331223 0.000362661 -0.000050892 9 1 -0.000045360 -0.000029067 0.000113518 10 8 0.000211978 0.000230527 0.000109438 11 6 -0.000464161 -0.000050294 -0.000063806 12 1 0.000106027 -0.000087156 0.000247300 13 1 0.000276993 -0.000177976 0.000200229 14 1 -0.000067080 0.000191843 -0.000104981 15 1 0.000004370 -0.000019708 -0.000131017 16 6 -0.001633214 0.000369743 0.000094134 17 8 0.000787905 -0.000040576 0.000082270 18 6 0.000505278 -0.001240244 -0.000076503 19 6 -0.000110243 0.000301912 -0.000246698 20 1 -0.000115405 -0.000007166 -0.000038667 21 1 0.000163953 0.000018801 0.000087552 22 1 -0.000024111 -0.000008499 -0.000143879 23 1 0.000119105 -0.000226385 -0.000134776 24 1 -0.000324461 0.000142628 -0.000042390 25 1 -0.000022635 0.000522616 0.000117405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633214 RMS 0.000376098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065718 RMS 0.000301878 Search for a local minimum. Step number 92 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 87 DE= 1.07D-04 DEPred=-9.23D-05 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.35D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 ITU= 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 ITU= 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 ITU= 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 ITU= 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91599. Iteration 1 RMS(Cart)= 0.04943289 RMS(Int)= 0.00051766 Iteration 2 RMS(Cart)= 0.00128575 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54694 0.00025 0.00001 0.00000 0.00002 2.54696 R2 2.77857 0.00049 0.00011 0.00000 0.00011 2.77867 R3 4.71935 0.00081 0.00259 0.00000 0.00259 4.72194 R4 2.04720 0.00022 0.00007 0.00000 0.00007 2.04728 R5 2.69962 0.00049 0.00107 0.00000 0.00107 2.70069 R6 2.04435 -0.00010 -0.00031 0.00000 -0.00031 2.04403 R7 2.69812 -0.00005 -0.00054 0.00000 -0.00055 2.69757 R8 2.45700 0.00039 0.00151 0.00000 0.00151 2.45851 R9 2.55504 -0.00030 0.00049 0.00000 0.00049 2.55553 R10 2.04091 0.00002 -0.00027 0.00000 -0.00027 2.04065 R11 2.77280 0.00008 -0.00140 0.00000 -0.00140 2.77140 R12 2.04775 0.00003 0.00022 0.00000 0.00022 2.04798 R13 2.06210 0.00015 -0.00025 0.00000 -0.00025 2.06185 R14 2.74887 0.00011 -0.00100 0.00000 -0.00100 2.74787 R15 2.04860 0.00019 0.00052 0.00000 0.00052 2.04912 R16 2.05620 0.00014 0.00075 0.00000 0.00075 2.05695 R17 2.05630 0.00004 0.00003 0.00000 0.00003 2.05632 R18 2.24901 -0.00010 -0.00186 0.00000 -0.00186 2.24715 R19 2.83881 0.00060 0.00040 0.00000 0.00040 2.83921 R20 2.87876 -0.00014 0.00031 0.00000 0.00031 2.87906 R21 2.07277 -0.00021 -0.00010 0.00000 -0.00010 2.07267 R22 2.07331 -0.00026 -0.00108 0.00000 -0.00108 2.07224 R23 2.06028 -0.00007 0.00024 0.00000 0.00024 2.06052 R24 2.06046 -0.00007 -0.00027 0.00000 -0.00027 2.06019 R25 2.06045 0.00015 0.00016 0.00000 0.00016 2.06061 A1 2.12441 -0.00080 -0.00311 0.00000 -0.00311 2.12130 A2 2.16606 -0.00064 -0.02784 0.00000 -0.02783 2.13823 A3 2.09856 0.00016 0.00122 0.00000 0.00121 2.09978 A4 0.68756 0.00102 0.00528 0.00000 0.00526 0.69282 A5 2.05832 0.00066 0.00151 0.00000 0.00152 2.05985 A6 1.73822 0.00013 0.01635 0.00000 0.01634 1.75456 A7 2.08830 0.00029 -0.00093 0.00000 -0.00092 2.08738 A8 2.13669 -0.00023 0.00033 0.00000 0.00033 2.13702 A9 2.05819 -0.00006 0.00060 0.00000 0.00059 2.05878 A10 2.11125 0.00008 0.00011 0.00000 0.00012 2.11137 A11 2.00896 -0.00017 0.00007 0.00000 0.00007 2.00903 A12 2.16269 0.00009 -0.00030 0.00000 -0.00030 2.16239 A13 2.07726 -0.00006 -0.00006 0.00000 -0.00006 2.07720 A14 2.10260 -0.00006 -0.00233 0.00000 -0.00233 2.10027 A15 2.10305 0.00013 0.00242 0.00000 0.00242 2.10547 A16 2.13280 -0.00002 -0.00321 0.00000 -0.00321 2.12959 A17 2.09126 -0.00010 0.00006 0.00000 0.00005 2.09131 A18 2.05668 0.00013 0.00366 0.00000 0.00366 2.06034 A19 2.01064 0.00054 0.00183 0.00000 0.00184 2.01248 A20 1.95561 -0.00026 0.00329 0.00000 0.00329 1.95890 A21 1.95154 -0.00030 0.00390 0.00000 0.00390 1.95544 A22 2.12602 0.00033 -0.00117 0.00000 -0.00117 2.12485 A23 1.82384 0.00028 0.00215 0.00000 0.00215 1.82599 A24 1.91165 0.00061 0.00194 0.00000 0.00194 1.91359 A25 1.91965 -0.00048 -0.00178 0.00000 -0.00178 1.91787 A26 1.92995 -0.00024 -0.00073 0.00000 -0.00073 1.92922 A27 1.92749 -0.00007 -0.00013 0.00000 -0.00013 1.92736 A28 1.94738 -0.00007 -0.00124 0.00000 -0.00124 1.94614 A29 1.77697 -0.00077 -0.02250 0.00000 -0.02249 1.75448 A30 2.13371 0.00107 0.03167 0.00000 0.03168 2.16538 A31 2.21353 -0.00000 0.00267 0.00000 0.00267 2.21620 A32 1.98724 0.00063 0.00146 0.00000 0.00146 1.98870 A33 1.86200 -0.00016 0.00034 0.00000 0.00034 1.86234 A34 1.86172 -0.00007 0.00165 0.00000 0.00165 1.86337 A35 1.95576 -0.00036 -0.00171 0.00000 -0.00171 1.95405 A36 1.95241 -0.00007 0.00068 0.00000 0.00068 1.95309 A37 1.83488 -0.00001 -0.00261 0.00000 -0.00261 1.83227 A38 1.93962 0.00019 0.00116 0.00000 0.00116 1.94078 A39 1.94217 -0.00020 -0.00114 0.00000 -0.00114 1.94103 A40 1.91339 -0.00000 -0.00064 0.00000 -0.00064 1.91275 A41 1.88698 -0.00003 -0.00046 0.00000 -0.00046 1.88652 A42 1.89066 -0.00006 0.00031 0.00000 0.00031 1.89098 A43 1.88953 0.00010 0.00081 0.00000 0.00081 1.89034 D1 0.05947 -0.00019 0.00718 0.00000 0.00718 0.06665 D2 -3.08474 -0.00032 0.00645 0.00000 0.00644 -3.07830 D3 0.88434 0.00063 0.00613 0.00000 0.00614 0.89048 D4 -2.25987 0.00050 0.00540 0.00000 0.00541 -2.25446 D5 3.13375 0.00024 0.00082 0.00000 0.00082 3.13457 D6 -0.01046 0.00011 0.00009 0.00000 0.00009 -0.01037 D7 -0.19860 0.00017 -0.02364 0.00000 -0.02363 -0.22224 D8 -2.45573 0.00035 -0.03405 0.00000 -0.03404 -2.48977 D9 -2.05947 0.00004 0.01591 0.00000 0.01591 -2.04356 D10 1.96659 0.00022 0.00550 0.00000 0.00550 1.97208 D11 3.00881 -0.00024 -0.01742 0.00000 -0.01742 2.99140 D12 0.75169 -0.00006 -0.02783 0.00000 -0.02783 0.72386 D13 0.44948 -0.00031 -0.00173 0.00000 -0.00174 0.44774 D14 3.04785 0.00003 0.01423 0.00000 0.01424 3.06209 D15 2.19711 -0.00043 0.02628 0.00000 0.02628 2.22339 D16 -1.48771 -0.00010 0.04224 0.00000 0.04225 -1.44545 D17 -1.94153 -0.00008 0.00434 0.00000 0.00432 -1.93721 D18 0.65684 0.00025 0.02030 0.00000 0.02030 0.67713 D19 0.08198 0.00011 0.01533 0.00000 0.01533 0.09731 D20 -3.08425 -0.00001 0.01076 0.00000 0.01076 -3.07349 D21 -3.05712 0.00024 0.01603 0.00000 0.01603 -3.04108 D22 0.05984 0.00012 0.01145 0.00000 0.01146 0.07130 D23 -0.06889 -0.00008 -0.02041 0.00000 -0.02041 -0.08930 D24 3.04742 -0.00007 -0.01873 0.00000 -0.01874 3.02869 D25 3.09959 0.00005 -0.01542 0.00000 -0.01542 3.08416 D26 -0.06729 0.00006 -0.01375 0.00000 -0.01375 -0.08104 D27 3.12530 0.00024 -0.00494 0.00000 -0.00494 3.12037 D28 -0.04174 0.00011 -0.00966 0.00000 -0.00966 -0.05140 D29 -0.08554 0.00010 0.00293 0.00000 0.00293 -0.08261 D30 3.13292 -0.00023 -0.00566 0.00000 -0.00566 3.12726 D31 3.08134 0.00009 0.00132 0.00000 0.00132 3.08266 D32 0.01661 -0.00024 -0.00727 0.00000 -0.00727 0.00934 D33 0.21275 -0.00005 0.01840 0.00000 0.01840 0.23115 D34 2.47187 -0.00022 0.02849 0.00000 0.02849 2.50036 D35 -3.00426 0.00027 0.02670 0.00000 0.02670 -2.97756 D36 -0.74514 0.00010 0.03679 0.00000 0.03679 -0.70834 D37 -3.10821 -0.00005 -0.00097 0.00000 -0.00097 -3.10918 D38 -1.04026 0.00012 0.00030 0.00000 0.00030 -1.03996 D39 1.10600 0.00011 -0.00114 0.00000 -0.00114 1.10486 D40 -2.46691 0.00011 -0.00104 0.00000 -0.00104 -2.46794 D41 -0.30023 -0.00005 -0.00201 0.00000 -0.00201 -0.30224 D42 1.65409 -0.00017 -0.00410 0.00000 -0.00409 1.65000 D43 -0.00954 0.00044 0.01541 0.00000 0.01540 0.00586 D44 2.15714 0.00027 0.01443 0.00000 0.01443 2.17156 D45 -2.17173 0.00016 0.01235 0.00000 0.01234 -2.15939 D46 -1.03693 -0.00010 -0.00449 0.00000 -0.00449 -1.04142 D47 1.06705 -0.00015 -0.00507 0.00000 -0.00507 1.06198 D48 -3.12643 -0.00016 -0.00520 0.00000 -0.00520 -3.13163 D49 3.13102 -0.00008 -0.00472 0.00000 -0.00472 3.12631 D50 -1.04819 -0.00013 -0.00529 0.00000 -0.00529 -1.05348 D51 1.04152 -0.00014 -0.00542 0.00000 -0.00542 1.03609 D52 1.07540 0.00022 -0.00072 0.00000 -0.00072 1.07467 D53 -3.10382 0.00017 -0.00129 0.00000 -0.00129 -3.10511 D54 -1.01411 0.00016 -0.00143 0.00000 -0.00143 -1.01554 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.167161 0.001800 NO RMS Displacement 0.050155 0.001200 NO Predicted change in Energy=-7.098347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098451 0.949370 0.193656 2 6 0 0.232347 1.095267 1.492051 3 6 0 1.349119 0.377245 2.020937 4 6 0 2.191713 -0.400616 1.170814 5 6 0 1.861072 -0.537189 -0.133339 6 6 0 0.611854 0.003194 -0.679457 7 1 0 0.741450 0.391941 -1.690669 8 1 0 2.498509 -1.113746 -0.793456 9 1 0 3.090899 -0.853840 1.560888 10 8 0 1.542258 0.520600 3.299498 11 6 0 2.621226 -0.165556 3.991925 12 1 0 2.505335 0.120989 5.031288 13 1 0 2.503703 -1.241576 3.877105 14 1 0 3.581597 0.173936 3.609141 15 1 0 -0.316497 1.743987 2.161314 16 6 0 -0.408930 -1.290428 -0.869650 17 8 0 -0.703297 -1.942763 0.080013 18 6 0 -0.872168 -1.493507 -2.284395 19 6 0 -1.823921 -2.670073 -2.460510 20 1 0 -1.356302 -3.605213 -2.151042 21 1 0 -2.731704 -2.534608 -1.872188 22 1 0 -2.105962 -2.758290 -3.510132 23 1 0 -1.324935 -0.547921 -2.606673 24 1 0 0.028990 -1.600614 -2.899968 25 1 0 -0.946733 1.483112 -0.217725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347793 0.000000 3 C 2.400364 1.429145 0.000000 4 C 2.832341 2.485955 1.427494 0.000000 5 C 2.481233 2.821267 2.395661 1.352328 0.000000 6 C 1.470411 2.460101 2.824111 2.466277 1.466563 7 H 2.137017 3.299024 3.761050 3.304466 2.131224 8 H 3.460497 3.903686 3.385994 2.112116 1.083742 9 H 3.910607 3.460501 2.181973 1.079863 2.117344 10 O 3.538648 2.304988 1.300989 2.408678 3.606235 11 C 4.802765 3.680459 2.407837 2.863285 4.211146 12 H 5.555952 4.317625 3.234921 3.908157 5.246107 13 H 5.013906 4.038362 2.720111 2.851064 4.122232 14 H 5.080314 4.067971 2.747304 2.864843 4.179959 15 H 2.133223 1.081657 2.159159 3.445509 3.900129 16 C 2.498742 3.417661 3.771917 3.423244 2.502485 17 O 2.956889 3.478349 3.655412 3.456754 2.932090 18 C 3.564691 4.709910 5.193237 4.745550 3.607241 19 C 4.808556 5.833418 6.279944 5.870457 4.852226 20 H 5.274848 6.155521 6.370611 5.821733 4.882151 21 H 4.831132 5.768856 6.347317 6.168777 5.301592 22 H 5.612030 6.733456 7.236152 6.777897 5.663337 23 H 3.404113 4.682386 5.424138 5.163131 4.033378 24 H 4.011130 5.157418 5.465343 4.763258 3.484485 25 H 1.083373 2.112815 3.391974 3.914884 3.460131 6 7 8 9 10 6 C 0.000000 7 H 1.091086 0.000000 8 H 2.195454 2.481802 0.000000 9 H 3.449539 4.200536 2.441600 0.000000 10 O 4.118913 5.055652 4.509742 2.703727 0.000000 11 C 5.088012 6.011342 4.879958 2.569877 1.454110 12 H 6.017620 6.954812 5.954179 3.651965 2.021461 13 H 5.088301 6.064159 4.672313 2.420743 2.088844 14 H 5.219253 6.016805 4.713180 2.343597 2.091640 15 H 3.458638 4.217233 4.982124 4.326611 2.499421 16 C 1.658804 2.197228 2.913799 4.283331 4.946590 17 O 2.468435 3.267026 3.420787 4.216002 4.634195 18 C 2.649200 2.551703 3.705210 5.558891 6.408271 19 C 4.031316 4.068134 4.887190 6.604983 7.395218 20 H 4.365753 4.537593 4.786441 6.412962 7.425117 21 H 4.363763 4.545376 5.526088 6.965177 7.372068 22 H 4.798441 4.619757 5.593390 7.506633 8.392359 23 H 2.787300 2.447928 4.269267 6.079617 6.651721 24 H 2.800464 2.437269 3.282219 5.461886 6.724798 25 H 2.198306 2.492024 4.352566 4.992723 4.415015 11 12 13 14 15 11 C 0.000000 12 H 1.084349 0.000000 13 H 1.088491 1.785699 0.000000 14 H 1.088160 1.784277 1.799259 0.000000 15 H 3.953189 4.339771 4.450961 4.444817 0.000000 16 C 5.837987 6.730981 5.569336 6.174806 4.289867 17 O 5.432677 6.250561 5.019405 5.941000 4.251301 18 C 7.304755 8.217867 7.030225 7.572988 5.527609 19 C 8.225926 9.091728 7.806043 8.610963 6.566393 20 H 8.086285 8.965639 7.538235 8.476115 6.949212 21 H 8.285776 9.062933 7.882626 8.788569 6.356787 22 H 9.238476 10.124730 8.838592 9.572373 7.459088 23 H 7.698044 8.570697 7.561680 7.951822 5.385489 24 H 7.501818 8.485341 7.223699 7.624863 6.076372 25 H 5.759304 6.428397 6.008083 6.071624 2.474890 16 17 18 19 20 16 C 0.000000 17 O 1.189140 0.000000 18 C 1.502443 2.412628 0.000000 19 C 2.537018 2.870372 1.523535 0.000000 20 H 2.810286 2.857929 2.170593 1.090378 0.000000 21 H 2.819281 2.876769 2.170641 1.090204 1.765130 22 H 3.465067 3.939758 2.150432 1.090429 1.768162 23 H 2.099436 3.090356 1.096810 2.184921 3.091216 24 H 2.100043 3.087652 1.096580 2.184066 2.549184 25 H 2.899442 3.447395 3.624493 4.800885 5.458618 21 22 23 24 25 21 H 0.000000 22 H 1.767611 0.000000 23 H 2.542713 2.512364 0.000000 24 H 3.090325 2.504104 1.739913 0.000000 25 H 4.697387 5.493018 3.158355 4.201884 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036311 1.623062 -0.017921 2 6 0 1.213513 1.436865 0.450926 3 6 0 1.949262 0.276401 0.057923 4 6 0 1.428380 -0.629076 -0.914977 5 6 0 0.177209 -0.433582 -1.389468 6 6 0 -0.698666 0.618100 -0.862577 7 1 0 -1.308297 1.073146 -1.644723 8 1 0 -0.226348 -1.105210 -2.138170 9 1 0 2.034631 -1.444226 -1.281167 10 8 0 3.113672 0.143485 0.622771 11 6 0 3.971739 -0.997733 0.347490 12 1 0 4.839707 -0.846362 0.979574 13 1 0 3.456543 -1.917025 0.620050 14 1 0 4.261250 -0.998646 -0.701450 15 1 0 1.693075 2.139061 1.119449 16 6 0 -1.798784 -0.142961 0.118320 17 8 0 -1.409904 -0.766230 1.053393 18 6 0 -3.226894 0.059015 -0.302444 19 6 0 -4.241616 -0.623788 0.606004 20 1 0 -4.078582 -1.701392 0.639398 21 1 0 -4.179901 -0.240357 1.624688 22 1 0 -5.249191 -0.440565 0.231496 23 1 0 -3.389181 1.142365 -0.357290 24 1 0 -3.304024 -0.291977 -1.338467 25 1 0 -0.606819 2.495334 0.277644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3650588 0.4635338 0.4517902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.3804792139 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.003563 0.000081 -0.000019 Ang= 0.41 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999334 -0.036492 -0.000889 0.000211 Ang= -4.18 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= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1448 256. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1912 1232. Error on total polarization charges = 0.01662 SCF Done: E(RB3LYP) = -539.277957107 A.U. after 6 cycles NFock= 6 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 -0.000251371 0.000022717 -0.000126371 2 6 0.000263043 -0.000087773 0.000181165 3 6 -0.000021643 0.000120799 0.000085980 4 6 0.000034686 0.000023171 -0.000026851 5 6 0.000217695 0.000086083 0.000168940 6 6 -0.000212021 0.000009099 -0.000077822 7 1 -0.000056404 -0.000044401 0.000047330 8 1 -0.000066141 -0.000065913 -0.000015860 9 1 -0.000056337 -0.000087344 0.000027204 10 8 -0.000078942 -0.000046286 -0.000181371 11 6 0.000027218 -0.000048512 -0.000039119 12 1 0.000007017 -0.000018005 0.000003470 13 1 0.000043217 0.000069851 0.000032648 14 1 0.000021774 0.000040339 0.000009168 15 1 0.000007832 -0.000015838 0.000034853 16 6 0.000085353 -0.000115579 -0.000158806 17 8 0.000067568 -0.000056287 0.000109265 18 6 -0.000215852 0.000000162 0.000066988 19 6 0.000155566 0.000067929 0.000029045 20 1 -0.000004244 0.000040181 -0.000058011 21 1 -0.000033005 0.000012245 0.000027064 22 1 0.000001718 0.000009667 -0.000042398 23 1 -0.000029990 -0.000042633 -0.000055967 24 1 0.000125318 0.000035309 -0.000016208 25 1 -0.000032053 0.000091019 -0.000024336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263043 RMS 0.000091108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297486 RMS 0.000079865 Search for a local minimum. Step number 93 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 87 92 93 ITU= 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 ITU= -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 ITU= 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 ITU= 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 ITU= -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00092 0.00176 0.00345 0.00681 Eigenvalues --- 0.00828 0.01138 0.01494 0.01640 0.01757 Eigenvalues --- 0.02090 0.02193 0.02401 0.02946 0.03232 Eigenvalues --- 0.03827 0.04422 0.04871 0.05236 0.05454 Eigenvalues --- 0.05733 0.08366 0.09277 0.10014 0.10196 Eigenvalues --- 0.10543 0.10902 0.11796 0.12453 0.14927 Eigenvalues --- 0.15496 0.15936 0.16032 0.16224 0.16664 Eigenvalues --- 0.17079 0.17282 0.17488 0.18730 0.21409 Eigenvalues --- 0.22681 0.23290 0.26617 0.29650 0.29892 Eigenvalues --- 0.32294 0.33013 0.34134 0.34452 0.34595 Eigenvalues --- 0.34744 0.34820 0.35019 0.35182 0.35499 Eigenvalues --- 0.35551 0.35628 0.35884 0.36407 0.39111 Eigenvalues --- 0.39208 0.40645 0.43580 0.45023 0.48683 Eigenvalues --- 0.50590 0.53155 0.82205 1.15602 Eigenvalue 1 is 4.26D-05 Eigenvector: D8 D34 D28 D27 D24 1 0.27367 -0.26024 0.25333 0.22362 0.20726 D42 D14 D36 D12 A2 1 -0.20600 0.20422 -0.19446 0.19344 0.19187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 RFO step: Lambda=-2.76963677D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.17024 1.17024 Iteration 1 RMS(Cart)= 0.30389849 RMS(Int)= 0.01483896 Iteration 2 RMS(Cart)= 0.03974402 RMS(Int)= 0.00205904 Iteration 3 RMS(Cart)= 0.00084168 RMS(Int)= 0.00197939 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00197939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54696 0.00018 -0.00002 0.00908 0.00776 2.55472 R2 2.77867 -0.00005 -0.00013 -0.00321 -0.00431 2.77437 R3 4.72194 0.00005 -0.00303 0.12951 0.12648 4.84842 R4 2.04728 0.00008 -0.00009 0.00748 0.00739 2.05467 R5 2.70069 -0.00013 -0.00125 -0.00824 -0.00991 2.69078 R6 2.04403 0.00000 0.00037 -0.00225 -0.00189 2.04215 R7 2.69757 -0.00001 0.00064 0.01106 0.01258 2.71015 R8 2.45851 -0.00016 -0.00177 -0.00371 -0.00547 2.45304 R9 2.55553 0.00000 -0.00057 -0.00326 -0.00255 2.55297 R10 2.04065 0.00000 0.00031 0.00672 0.00704 2.04768 R11 2.77140 0.00023 0.00164 0.02613 0.02831 2.79971 R12 2.04798 0.00001 -0.00026 0.00989 0.00963 2.05761 R13 2.06185 -0.00006 0.00029 0.01087 0.01116 2.07301 R14 2.74787 0.00004 0.00117 -0.01361 -0.01243 2.73544 R15 2.04912 0.00000 -0.00061 0.00769 0.00708 2.05621 R16 2.05695 -0.00008 -0.00087 0.00401 0.00314 2.06009 R17 2.05632 0.00002 -0.00003 0.00006 0.00003 2.05636 R18 2.24715 0.00010 0.00218 0.00510 0.00728 2.25443 R19 2.83921 0.00003 -0.00046 -0.00375 -0.00421 2.83499 R20 2.87906 -0.00017 -0.00036 0.00184 0.00148 2.88054 R21 2.07267 -0.00001 0.00012 0.00589 0.00601 2.07868 R22 2.07224 0.00011 0.00126 0.00925 0.01051 2.08275 R23 2.06052 -0.00006 -0.00028 -0.00599 -0.00627 2.05425 R24 2.06019 0.00005 0.00032 0.00732 0.00763 2.06782 R25 2.06061 0.00004 -0.00019 0.00432 0.00413 2.06474 A1 2.12130 0.00001 0.00364 0.00877 0.01614 2.13745 A2 2.13823 0.00010 0.03257 0.13143 0.15501 2.29323 A3 2.09978 -0.00001 -0.00142 -0.02605 -0.03213 2.06764 A4 0.69282 -0.00024 -0.00616 -0.06553 -0.05912 0.63370 A5 2.05985 0.00000 -0.00178 0.02274 0.01806 2.07791 A6 1.75456 0.00007 -0.01913 0.00139 -0.01865 1.73591 A7 2.08738 0.00004 0.00108 0.01198 0.00815 2.09554 A8 2.13702 0.00001 -0.00038 0.00923 0.01122 2.14823 A9 2.05878 -0.00005 -0.00070 -0.02125 -0.01951 2.03927 A10 2.11137 0.00003 -0.00014 0.00219 -0.00068 2.11069 A11 2.00903 -0.00009 -0.00008 -0.03354 -0.03237 1.97666 A12 2.16239 0.00006 0.00035 0.03181 0.03342 2.19582 A13 2.07720 -0.00003 0.00007 -0.00587 -0.00731 2.06989 A14 2.10027 0.00001 0.00272 0.00730 0.00962 2.10989 A15 2.10547 0.00002 -0.00283 0.00010 -0.00312 2.10235 A16 2.12959 0.00006 0.00375 0.02108 0.02335 2.15295 A17 2.09131 0.00001 -0.00006 -0.00171 -0.00144 2.08987 A18 2.06034 -0.00007 -0.00429 -0.01624 -0.02019 2.04014 A19 2.01248 -0.00010 -0.00215 -0.00918 -0.01782 1.99466 A20 1.95890 0.00007 -0.00385 -0.03475 -0.03943 1.91947 A21 1.95544 0.00003 -0.00456 -0.03930 -0.04542 1.91002 A22 2.12485 0.00012 0.00137 0.03274 0.03411 2.15896 A23 1.82599 -0.00001 -0.00252 0.01157 0.00891 1.83490 A24 1.91359 0.00006 -0.00227 0.04249 0.04023 1.95383 A25 1.91787 -0.00001 0.00208 -0.04188 -0.03974 1.87813 A26 1.92922 -0.00003 0.00085 -0.02325 -0.02257 1.90665 A27 1.92736 -0.00002 0.00015 -0.00796 -0.00793 1.91944 A28 1.94614 0.00001 0.00145 0.01846 0.02010 1.96624 A29 1.75448 0.00010 0.02632 -0.02227 0.00307 1.75755 A30 2.16538 -0.00030 -0.03707 0.07510 0.03707 2.20246 A31 2.21620 0.00018 -0.00313 0.00370 -0.00077 2.21543 A32 1.98870 0.00014 -0.00170 0.03969 0.03744 2.02614 A33 1.86234 0.00002 -0.00040 0.01141 0.01168 1.87402 A34 1.86337 -0.00011 -0.00193 0.01568 0.01264 1.87601 A35 1.95405 -0.00009 0.00200 -0.04876 -0.04678 1.90727 A36 1.95309 0.00002 -0.00080 0.01696 0.01492 1.96801 A37 1.83227 0.00001 0.00306 -0.03882 -0.03596 1.79630 A38 1.94078 0.00002 -0.00136 0.00553 0.00416 1.94494 A39 1.94103 -0.00002 0.00133 0.00145 0.00274 1.94377 A40 1.91275 -0.00003 0.00075 -0.01089 -0.01015 1.90260 A41 1.88652 0.00002 0.00054 0.00643 0.00693 1.89345 A42 1.89098 -0.00000 -0.00037 0.00666 0.00631 1.89729 A43 1.89034 0.00001 -0.00094 -0.00919 -0.01017 1.88016 D1 0.06665 0.00007 -0.00840 -0.00614 -0.01422 0.05242 D2 -3.07830 0.00006 -0.00754 -0.02270 -0.02960 -3.10790 D3 0.89048 -0.00020 -0.00719 -0.05049 -0.06015 0.83033 D4 -2.25446 -0.00021 -0.00633 -0.06705 -0.07553 -2.32999 D5 3.13457 0.00005 -0.00096 0.08362 0.08069 -3.06792 D6 -0.01037 0.00003 -0.00011 0.06706 0.06531 0.05494 D7 -0.22224 0.00001 0.02766 0.10422 0.13065 -0.09158 D8 -2.48977 -0.00002 0.03984 0.20281 0.24209 -2.24769 D9 -2.04356 -0.00007 -0.01862 -0.07511 -0.09416 -2.13772 D10 1.97208 -0.00009 -0.00643 0.02348 0.01727 1.98936 D11 2.99140 0.00003 0.02038 0.01843 0.03725 3.02864 D12 0.72386 0.00001 0.03256 0.11701 0.14868 0.87254 D13 0.44774 0.00008 0.00203 0.09854 0.10407 0.55182 D14 3.06209 0.00016 -0.01666 0.18367 0.17120 -3.04990 D15 2.22339 -0.00012 -0.03075 -0.05786 -0.09183 2.13156 D16 -1.44545 -0.00004 -0.04945 0.02727 -0.02470 -1.47016 D17 -1.93721 -0.00008 -0.00506 0.01217 0.00579 -1.93142 D18 0.67713 -0.00000 -0.02375 0.09730 0.07291 0.75005 D19 0.09731 -0.00008 -0.01794 -0.09967 -0.11883 -0.02152 D20 -3.07349 -0.00005 -0.01259 -0.08244 -0.09599 3.11370 D21 -3.04108 -0.00007 -0.01876 -0.08391 -0.10444 3.13766 D22 0.07130 -0.00004 -0.01341 -0.06668 -0.08161 -0.01031 D23 -0.08930 0.00004 0.02388 0.10372 0.12740 0.03810 D24 3.02869 0.00010 0.02193 0.17746 0.20011 -3.05439 D25 3.08416 0.00001 0.01805 0.08611 0.10276 -3.09626 D26 -0.08104 0.00007 0.01609 0.15984 0.17547 0.09443 D27 3.12037 0.00011 0.00578 0.21787 0.22329 -2.93953 D28 -0.05140 0.00015 0.01130 0.23506 0.24672 0.19532 D29 -0.08261 0.00001 -0.00343 -0.00113 -0.00371 -0.08633 D30 3.12726 0.00006 0.00663 -0.05538 -0.04853 3.07872 D31 3.08266 -0.00004 -0.00155 -0.07519 -0.07628 3.00638 D32 0.00934 0.00000 0.00851 -0.12944 -0.12110 -0.11176 D33 0.23115 -0.00004 -0.02153 -0.09913 -0.12080 0.11035 D34 2.50036 0.00000 -0.03334 -0.19536 -0.22883 2.27153 D35 -2.97756 -0.00008 -0.03124 -0.04529 -0.07652 -3.05408 D36 -0.70834 -0.00004 -0.04306 -0.14152 -0.18455 -0.89289 D37 -3.10918 0.00001 0.00114 0.04429 0.04538 -3.06380 D38 -1.03996 0.00000 -0.00035 0.04430 0.04425 -0.99571 D39 1.10486 0.00005 0.00133 0.06790 0.06898 1.17384 D40 -2.46794 0.00001 0.00121 -0.10116 -0.09973 -2.56767 D41 -0.30224 -0.00000 0.00235 -0.12879 -0.12611 -0.42835 D42 1.65000 -0.00003 0.00479 -0.16080 -0.15615 1.49385 D43 0.00586 0.00001 -0.01802 0.00869 -0.00938 -0.00352 D44 2.17156 0.00000 -0.01688 -0.01894 -0.03577 2.13580 D45 -2.15939 -0.00003 -0.01445 -0.05095 -0.06581 -2.22519 D46 -1.04142 0.00001 0.00526 0.02659 0.03144 -1.00998 D47 1.06198 0.00003 0.00593 0.03949 0.04502 1.10700 D48 -3.13163 0.00002 0.00608 0.02189 0.02759 -3.10404 D49 3.12631 -0.00005 0.00552 0.01936 0.02516 -3.13172 D50 -1.05348 -0.00002 0.00619 0.03225 0.03874 -1.01474 D51 1.03609 -0.00004 0.00634 0.01465 0.02131 1.05740 D52 1.07467 -0.00001 0.00084 0.08961 0.09053 1.16521 D53 -3.10511 0.00001 0.00152 0.10251 0.10412 -3.00100 D54 -1.01554 -0.00000 0.00167 0.08490 0.08668 -0.92886 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 1.060269 0.001800 NO RMS Displacement 0.314794 0.001200 NO Predicted change in Energy=-2.525185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152851 0.797219 0.363549 2 6 0 0.255231 1.001597 1.636080 3 6 0 1.377854 0.290906 2.148063 4 6 0 2.075402 -0.666604 1.339738 5 6 0 1.673386 -0.850244 0.063104 6 6 0 0.480657 -0.191060 -0.518143 7 1 0 0.751127 0.277106 -1.472634 8 1 0 2.225893 -1.528788 -0.584880 9 1 0 2.878188 -1.264850 1.754221 10 8 0 1.673777 0.612159 3.370465 11 6 0 2.900752 0.218283 4.029813 12 1 0 2.800302 0.574398 5.053067 13 1 0 3.029991 -0.864156 4.037158 14 1 0 3.720793 0.735007 3.535184 15 1 0 -0.222947 1.704502 2.303233 16 6 0 -0.569425 -1.361873 -0.958367 17 8 0 -0.931651 -2.089732 -0.085303 18 6 0 -0.920293 -1.455657 -2.413955 19 6 0 -1.833952 -2.609651 -2.810267 20 1 0 -1.404596 -3.569308 -2.533834 21 1 0 -2.816914 -2.520324 -2.337852 22 1 0 -1.982110 -2.590767 -3.892625 23 1 0 -1.392165 -0.504096 -2.700046 24 1 0 0.023215 -1.443889 -2.983492 25 1 0 -0.968492 1.403528 -0.022848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351900 0.000000 3 C 2.404973 1.423900 0.000000 4 C 2.839161 2.486712 1.434150 0.000000 5 C 2.477810 2.813313 2.395123 1.350976 0.000000 6 C 1.468131 2.472634 2.854103 2.494209 1.481545 7 H 2.111697 3.230310 3.674564 3.248651 2.116595 8 H 3.459516 3.901156 3.391081 2.114276 1.088839 9 H 3.920879 3.468522 2.196928 1.083587 2.117386 10 O 3.523118 2.274210 1.298092 2.433185 3.616250 11 C 4.806365 3.652714 2.421875 2.949700 4.287535 12 H 5.546380 4.282019 3.246964 3.981755 5.310298 13 H 5.136735 4.116492 2.762681 2.868160 4.199247 14 H 5.006820 3.960782 2.758749 3.080877 4.331308 15 H 2.142533 1.080659 2.141236 3.439894 3.891141 16 C 2.565673 3.605163 4.021627 3.572086 2.517016 17 O 3.023655 3.732045 3.998647 3.619173 2.888698 18 C 3.657725 4.880854 5.398516 4.866930 3.637241 19 C 4.950351 6.097196 6.581335 6.023374 4.863455 20 H 5.387788 6.405964 6.675585 5.961597 4.859153 21 H 5.039930 6.134666 6.754445 6.394975 5.358783 22 H 5.739308 6.962567 7.488878 6.895175 5.660376 23 H 3.551752 4.876783 5.639964 5.326377 4.141548 24 H 4.031904 5.232081 5.583674 4.848295 3.515284 25 H 1.087283 2.100259 3.384689 3.925223 3.473672 6 7 8 9 10 6 C 0.000000 7 H 1.096990 0.000000 8 H 2.199959 2.494854 0.000000 9 H 3.473445 4.161083 2.442651 0.000000 10 O 4.146079 4.941574 4.531362 2.754272 0.000000 11 C 5.168009 5.907730 4.980269 2.716341 1.447531 12 H 6.083178 6.846333 6.044814 3.777735 2.025248 13 H 5.263357 6.070709 4.738305 2.322800 2.112653 14 H 5.271199 5.840105 4.932992 2.807354 2.057304 15 H 3.471077 4.152524 4.979174 4.328453 2.435109 16 C 1.633179 2.166698 2.825095 4.387891 5.259995 17 O 2.405602 3.218440 3.245662 4.310355 5.102039 18 C 2.675065 2.584995 3.639966 5.642567 6.668177 19 C 4.057195 4.099423 4.754257 6.696814 7.802928 20 H 4.362310 4.535216 4.598108 6.483840 7.862684 21 H 4.428407 4.615748 5.430098 7.124287 7.909718 22 H 4.817773 4.642374 5.456763 7.567524 8.739377 23 H 2.892431 2.590467 4.314426 6.217328 6.891817 24 H 2.802995 2.402992 3.257659 5.534334 6.879277 25 H 2.210896 2.515511 4.372465 5.007511 4.372920 11 12 13 14 15 11 C 0.000000 12 H 1.088098 0.000000 13 H 1.090152 1.776026 0.000000 14 H 1.088177 1.782433 1.812873 0.000000 15 H 3.866189 4.240135 4.492894 4.243902 0.000000 16 C 6.278611 7.158320 6.177280 6.557048 4.490071 17 O 6.078522 6.886792 5.847335 6.536996 4.539116 18 C 7.676237 8.586057 7.587587 7.856904 5.720556 19 C 8.786429 9.666773 8.578574 9.072303 6.881507 20 H 8.715694 9.613143 8.376237 9.034916 7.253040 21 H 8.985479 9.785505 8.807380 9.371838 6.790986 22 H 9.721014 10.626153 9.538542 9.937616 7.741617 23 H 8.015109 8.879791 8.066909 8.158175 5.592655 24 H 7.760765 8.739105 7.659394 7.804665 6.158118 25 H 5.727121 6.376219 6.133018 5.924180 2.461113 16 17 18 19 20 16 C 0.000000 17 O 1.192992 0.000000 18 C 1.500214 2.413463 0.000000 19 C 2.566226 2.917173 1.524316 0.000000 20 H 2.837671 2.899677 2.171737 1.087062 0.000000 21 H 2.880311 2.968772 2.176345 1.094244 1.770147 22 H 3.480765 3.981231 2.145319 1.092613 1.771264 23 H 2.108584 3.092442 1.099990 2.154225 3.069740 24 H 2.111653 3.119036 1.102142 2.199563 2.599662 25 H 2.946505 3.494013 3.727553 4.962291 5.587874 21 22 23 24 25 21 H 0.000000 22 H 1.766119 0.000000 23 H 2.495249 2.474767 0.000000 24 H 3.105140 2.482575 1.722455 0.000000 25 H 4.916556 5.653050 3.314501 4.225716 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 0.042085 1.481974 -0.316132 2 6 0 1.326620 1.434081 0.102568 3 6 0 2.051423 0.209946 0.042203 4 6 0 1.430634 -0.991617 -0.434928 5 6 0 0.153041 -0.930620 -0.869866 6 6 0 -0.679659 0.291665 -0.782671 7 1 0 -1.139270 0.490628 -1.758663 8 1 0 -0.317260 -1.817950 -1.290618 9 1 0 1.956246 -1.938737 -0.405674 10 8 0 3.280174 0.321452 0.445663 11 6 0 4.283490 -0.704885 0.257692 12 1 0 5.167252 -0.336194 0.774402 13 1 0 3.980985 -1.655676 0.696918 14 1 0 4.481322 -0.780289 -0.809690 15 1 0 1.857857 2.297771 0.476269 16 6 0 -1.959897 -0.046114 0.173451 17 8 0 -1.700490 -0.402716 1.281950 18 6 0 -3.322722 0.053611 -0.445745 19 6 0 -4.493817 -0.349917 0.442647 20 1 0 -4.389861 -1.372348 0.796952 21 1 0 -4.582118 0.310732 1.310469 22 1 0 -5.420010 -0.270476 -0.131512 23 1 0 -3.458483 1.094309 -0.775129 24 1 0 -3.296394 -0.504175 -1.395956 25 1 0 -0.464933 2.443772 -0.323987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8156212 0.4232762 0.4079551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.1683308776 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.83D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.989102 0.147119 0.003449 0.004684 Ang= 16.93 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= 11536563. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1951 88. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1939 1833. Error on total polarization charges = 0.01676 SCF Done: E(RB3LYP) = -539.273059166 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0043 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 -0.004797417 0.006885787 0.004236875 2 6 -0.002919757 -0.003495730 -0.006329653 3 6 -0.002015193 -0.003986710 -0.000638981 4 6 -0.001004669 0.000217113 0.004606368 5 6 -0.000648141 -0.000801767 -0.006245253 6 6 0.008065492 0.001375745 -0.006462853 7 1 0.000436267 0.001592873 0.000577719 8 1 -0.002171772 -0.000029687 0.003348471 9 1 0.001865542 0.004950878 -0.001183742 10 8 0.000657519 -0.000065420 0.001616268 11 6 0.002685432 -0.001648691 0.003459413 12 1 -0.000905474 0.000119813 -0.002362556 13 1 -0.000776899 0.001426074 -0.002779495 14 1 0.002074030 -0.002616924 0.000234065 15 1 -0.000768749 0.002006891 -0.001626243 16 6 0.006085969 -0.001505843 0.009249709 17 8 -0.007923319 -0.005196012 -0.001281136 18 6 -0.000395648 0.008802250 -0.006415780 19 6 -0.000858490 0.001055029 0.001381618 20 1 0.000243900 -0.002163135 0.000257308 21 1 0.002770780 -0.000390682 0.000028608 22 1 0.000566136 -0.000559079 0.001316163 23 1 0.001556176 0.000914703 0.002958065 24 1 -0.002214046 -0.003040324 0.002921253 25 1 0.000392330 -0.003847153 -0.000866212 ------------------------------------------------------------------- Cartesian Forces: Max 0.009249709 RMS 0.003373263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011252700 RMS 0.003085946 Search for a local minimum. Step number 94 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 94 87 DE= 4.90D-03 DEPred=-2.53D-04 R=-1.94D+01 Trust test=-1.94D+01 RLast= 8.60D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 ITU= 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 ITU= -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 ITU= -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 ITU= 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00086 0.00185 0.00375 0.00626 Eigenvalues --- 0.01079 0.01205 0.01526 0.01685 0.01780 Eigenvalues --- 0.02012 0.02232 0.02406 0.02924 0.03360 Eigenvalues --- 0.03734 0.04070 0.04813 0.05043 0.05372 Eigenvalues --- 0.05806 0.09033 0.09574 0.10199 0.10316 Eigenvalues --- 0.10854 0.11215 0.11777 0.13141 0.14734 Eigenvalues --- 0.15711 0.15933 0.16147 0.16334 0.16615 Eigenvalues --- 0.16973 0.17324 0.17538 0.18817 0.22160 Eigenvalues --- 0.22820 0.24617 0.26549 0.30107 0.31414 Eigenvalues --- 0.32449 0.33179 0.34054 0.34440 0.34454 Eigenvalues --- 0.34712 0.34846 0.34998 0.35208 0.35466 Eigenvalues --- 0.35526 0.35858 0.36161 0.36246 0.38594 Eigenvalues --- 0.39332 0.40655 0.43002 0.44685 0.45622 Eigenvalues --- 0.51294 0.52941 0.82543 1.16146 RFO step: Lambda=-3.65118727D-04 EMin= 1.75939024D-05 Quartic linear search produced a step of -0.97654. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.119 Iteration 1 RMS(Cart)= 0.26098980 RMS(Int)= 0.01150589 Iteration 2 RMS(Cart)= 0.03306222 RMS(Int)= 0.00045423 Iteration 3 RMS(Cart)= 0.00033084 RMS(Int)= 0.00041685 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00041685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55472 -0.00457 -0.00758 -0.00005 -0.00742 2.54730 R2 2.77437 0.00594 0.00422 0.00088 0.00526 2.77962 R3 4.84842 -0.00366 -0.12328 -0.00215 -0.12543 4.72299 R4 2.05467 -0.00214 -0.00721 -0.00010 -0.00731 2.04736 R5 2.69078 0.00533 0.00978 -0.00056 0.00928 2.70006 R6 2.04215 0.00064 0.00181 0.00050 0.00231 2.04446 R7 2.71015 -0.00447 -0.01233 -0.00042 -0.01288 2.69727 R8 2.45304 0.00033 0.00548 -0.00039 0.00509 2.45813 R9 2.55297 -0.00092 0.00254 -0.00060 0.00173 2.55470 R10 2.04768 -0.00180 -0.00690 0.00005 -0.00684 2.04084 R11 2.79971 -0.00445 -0.02777 0.00116 -0.02672 2.77299 R12 2.05761 -0.00307 -0.00938 -0.00062 -0.01001 2.04760 R13 2.07301 0.00029 -0.01092 -0.00085 -0.01177 2.06125 R14 2.73544 0.00269 0.01205 0.00270 0.01475 2.75019 R15 2.05621 -0.00209 -0.00687 -0.00070 -0.00757 2.04864 R16 2.06009 -0.00151 -0.00300 -0.00153 -0.00453 2.05556 R17 2.05636 0.00020 -0.00003 -0.00005 -0.00008 2.05628 R18 2.25443 0.00463 -0.00727 0.00152 -0.00575 2.24867 R19 2.83499 -0.00303 0.00415 -0.00003 0.00412 2.83912 R20 2.88054 -0.00087 -0.00141 -0.00075 -0.00217 2.87837 R21 2.07868 -0.00064 -0.00588 -0.00015 -0.00603 2.07265 R22 2.08275 -0.00343 -0.01036 0.00100 -0.00936 2.07339 R23 2.05425 0.00205 0.00614 -0.00013 0.00601 2.06026 R24 2.06782 -0.00250 -0.00748 0.00002 -0.00746 2.06036 R25 2.06474 -0.00139 -0.00402 -0.00015 -0.00416 2.06058 A1 2.13745 -0.00291 -0.01604 0.00062 -0.01595 2.12149 A2 2.29323 -0.00389 -0.15387 0.01660 -0.13587 2.15736 A3 2.06764 0.00414 0.03149 -0.00133 0.03077 2.09841 A4 0.63370 0.00494 0.05823 -0.00057 0.05509 0.68878 A5 2.07791 -0.00124 -0.01751 0.00058 -0.01637 2.06153 A6 1.73591 -0.00223 0.01968 -0.00868 0.01109 1.74700 A7 2.09554 -0.00093 -0.00806 0.00113 -0.00580 2.08974 A8 2.14823 -0.00172 -0.01092 -0.00063 -0.01209 2.13615 A9 2.03927 0.00264 0.01911 -0.00058 0.01799 2.05726 A10 2.11069 0.00135 0.00066 -0.00055 0.00084 2.11154 A11 1.97666 0.00990 0.03162 0.00128 0.03258 2.00924 A12 2.19582 -0.01125 -0.03266 -0.00071 -0.03371 2.16210 A13 2.06989 0.00116 0.00713 -0.00091 0.00671 2.07660 A14 2.10989 -0.00163 -0.00960 0.00270 -0.00712 2.10277 A15 2.10235 0.00055 0.00326 -0.00180 0.00126 2.10361 A16 2.15295 -0.00211 -0.02310 0.00266 -0.02007 2.13288 A17 2.08987 -0.00012 0.00141 0.00009 0.00112 2.09100 A18 2.04014 0.00222 0.02005 -0.00295 0.01671 2.05686 A19 1.99466 0.00347 0.01756 -0.00197 0.01708 2.01174 A20 1.91947 -0.00216 0.03880 -0.00112 0.03760 1.95707 A21 1.91002 -0.00015 0.04470 -0.00282 0.04191 1.95193 A22 2.15896 -0.00897 -0.03341 0.00005 -0.03336 2.12559 A23 1.83490 -0.00136 -0.00851 -0.00267 -0.01118 1.82372 A24 1.95383 -0.00401 -0.03912 -0.00087 -0.04000 1.91383 A25 1.87813 0.00457 0.03865 0.00052 0.03919 1.91731 A26 1.90665 0.00229 0.02197 0.00142 0.02336 1.93001 A27 1.91944 0.00075 0.00773 0.00034 0.00810 1.92754 A28 1.96624 -0.00214 -0.01974 0.00101 -0.01871 1.94752 A29 1.75755 0.01058 -0.00503 0.02616 0.02039 1.77794 A30 2.20246 -0.00955 -0.03338 -0.03505 -0.06904 2.13342 A31 2.21543 -0.00279 0.00099 0.00099 0.00148 2.21692 A32 2.02614 -0.00527 -0.03643 -0.00170 -0.03825 1.98789 A33 1.87402 -0.00072 -0.01138 0.00078 -0.01053 1.86349 A34 1.87601 0.00192 -0.01220 -0.00418 -0.01656 1.85945 A35 1.90727 0.00443 0.04553 0.00256 0.04810 1.95537 A36 1.96801 0.00002 -0.01450 -0.00095 -0.01570 1.95230 A37 1.79630 0.00020 0.03489 0.00430 0.03917 1.83547 A38 1.94494 0.00095 -0.00396 -0.00039 -0.00435 1.94059 A39 1.94377 -0.00096 -0.00278 -0.00016 -0.00294 1.94083 A40 1.90260 0.00040 0.00986 0.00137 0.01123 1.91383 A41 1.89345 -0.00040 -0.00681 0.00019 -0.00661 1.88683 A42 1.89729 -0.00066 -0.00614 -0.00073 -0.00686 1.89043 A43 1.88016 0.00065 0.01001 -0.00032 0.00968 1.88984 D1 0.05242 -0.00155 0.01453 -0.00259 0.01184 0.06426 D2 -3.10790 -0.00183 0.02949 -0.00792 0.02139 -3.08651 D3 0.83033 0.00322 0.05928 -0.00277 0.05740 0.88773 D4 -2.32999 0.00294 0.07423 -0.00811 0.06695 -2.26304 D5 -3.06792 -0.00066 -0.07872 0.00446 -0.07406 3.14120 D6 0.05494 -0.00094 -0.06377 -0.00087 -0.06451 -0.00956 D7 -0.09158 0.00038 -0.12971 0.01716 -0.11222 -0.20381 D8 -2.24769 -0.00029 -0.23945 0.02321 -0.21618 -2.46387 D9 -2.13772 0.00337 0.09337 -0.01013 0.08344 -2.05429 D10 1.98936 0.00270 -0.01638 -0.00407 -0.02052 1.96884 D11 3.02864 -0.00045 -0.03793 0.01004 -0.02753 3.00112 D12 0.87254 -0.00112 -0.14768 0.01610 -0.13148 0.74106 D13 0.55182 0.00211 -0.10178 -0.00795 -0.11030 0.44152 D14 -3.04990 -0.00092 -0.16591 -0.01929 -0.18594 3.04735 D15 2.13156 0.00615 0.09203 -0.02973 0.06305 2.19461 D16 -1.47016 0.00311 0.02789 -0.04107 -0.01258 -1.48274 D17 -1.93142 0.00327 -0.00525 -0.01444 -0.01964 -1.95106 D18 0.75005 0.00024 -0.06939 -0.02578 -0.09527 0.65477 D19 -0.02152 0.00165 0.11741 -0.01570 0.10204 0.08052 D20 3.11370 0.00073 0.09470 -0.01228 0.08262 -3.08687 D21 3.13766 0.00195 0.10342 -0.01069 0.09321 -3.05231 D22 -0.01031 0.00104 0.08072 -0.00727 0.07379 0.06348 D23 0.03810 -0.00100 -0.12624 0.01778 -0.10843 -0.07032 D24 -3.05439 -0.00275 -0.19709 0.01827 -0.17906 3.04974 D25 -3.09626 -0.00005 -0.10173 0.01389 -0.08752 3.09940 D26 0.09443 -0.00180 -0.17258 0.01438 -0.15815 -0.06371 D27 -2.93953 -0.00365 -0.21850 0.00512 -0.21327 3.13039 D28 0.19532 -0.00456 -0.24180 0.00875 -0.23316 -0.03784 D29 -0.08633 0.00014 0.00389 -0.00204 0.00166 -0.08467 D30 3.07872 0.00071 0.04689 0.00829 0.05509 3.13381 D31 3.00638 0.00182 0.07461 -0.00239 0.07208 3.07846 D32 -0.11176 0.00239 0.11761 0.00794 0.12551 0.01376 D33 0.11035 0.00024 0.11961 -0.01471 0.10492 0.21527 D34 2.27153 -0.00019 0.22601 -0.01982 0.20630 2.47784 D35 -3.05408 -0.00033 0.07712 -0.02473 0.05229 -3.00178 D36 -0.89289 -0.00076 0.18351 -0.02984 0.15368 -0.73921 D37 -3.06380 0.00060 -0.04440 0.01199 -0.03246 -3.09627 D38 -0.99571 0.00041 -0.04319 0.01162 -0.03153 -1.02725 D39 1.17384 -0.00171 -0.06747 0.01269 -0.05475 1.11909 D40 -2.56767 -0.00036 0.09729 0.00895 0.10615 -2.46152 D41 -0.42835 0.00126 0.12297 0.01173 0.13455 -0.29381 D42 1.49385 0.00202 0.15212 0.01511 0.16699 1.66084 D43 -0.00352 -0.00168 0.01055 -0.00322 0.00756 0.00404 D44 2.13580 -0.00006 0.03623 -0.00044 0.03596 2.17175 D45 -2.22519 0.00070 0.06537 0.00294 0.06840 -2.15679 D46 -1.00998 0.00027 -0.03111 0.00136 -0.02978 -1.03976 D47 1.10700 -0.00025 -0.04442 0.00123 -0.04323 1.06378 D48 -3.10404 0.00023 -0.02741 0.00161 -0.02583 -3.12987 D49 -3.13172 0.00148 -0.02499 -0.00047 -0.02544 3.12602 D50 -1.01474 0.00096 -0.03831 -0.00061 -0.03889 -1.05363 D51 1.05740 0.00144 -0.02129 -0.00022 -0.02149 1.03591 D52 1.16521 -0.00149 -0.08847 -0.00676 -0.09523 1.06998 D53 -3.00100 -0.00201 -0.10179 -0.00690 -0.10867 -3.10967 D54 -0.92886 -0.00153 -0.08478 -0.00651 -0.09128 -1.02013 Item Value Threshold Converged? Maximum Force 0.011253 0.000450 NO RMS Force 0.003086 0.000300 NO Maximum Displacement 0.925452 0.001800 NO RMS Displacement 0.280484 0.001200 NO Predicted change in Energy=-2.744629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102045 0.908432 0.196717 2 6 0 0.229200 1.073058 1.492943 3 6 0 1.351434 0.372071 2.032115 4 6 0 2.189234 -0.426643 1.196988 5 6 0 1.860413 -0.580472 -0.105250 6 6 0 0.616677 -0.040972 -0.666798 7 1 0 0.762468 0.349528 -1.674777 8 1 0 2.490869 -1.178004 -0.752975 9 1 0 3.082824 -0.884333 1.594912 10 8 0 1.551989 0.546926 3.305397 11 6 0 2.645693 -0.109123 4.006408 12 1 0 2.523110 0.190320 5.041088 13 1 0 2.549362 -1.187997 3.906578 14 1 0 3.598603 0.245278 3.618588 15 1 0 -0.321446 1.730080 2.152930 16 6 0 -0.400886 -1.326350 -0.881676 17 8 0 -0.685415 -2.011090 0.048995 18 6 0 -0.885362 -1.475326 -2.295989 19 6 0 -1.844381 -2.640930 -2.500174 20 1 0 -1.376600 -3.588001 -2.230239 21 1 0 -2.743507 -2.522439 -1.894968 22 1 0 -2.141688 -2.692014 -3.548027 23 1 0 -1.336980 -0.516562 -2.578452 24 1 0 0.009231 -1.567444 -2.924512 25 1 0 -0.951625 1.435712 -0.220393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347972 0.000000 3 C 2.401867 1.428809 0.000000 4 C 2.834241 2.485643 1.427336 0.000000 5 C 2.481785 2.819439 2.394729 1.351891 0.000000 6 C 1.470914 2.460830 2.827473 2.468882 1.467405 7 H 2.135942 3.292768 3.753456 3.299263 2.129272 8 H 3.460973 3.902125 3.384933 2.111370 1.083544 9 H 3.913099 3.461928 2.183440 1.079966 2.115933 10 O 3.539831 2.304685 1.300786 2.408174 3.605366 11 C 4.806165 3.681642 2.409251 2.863916 4.212430 12 H 5.556532 4.316315 3.234159 3.907585 5.245768 13 H 5.018769 4.039944 2.717068 2.837469 4.115641 14 H 5.083676 4.068962 2.753678 2.881309 4.191674 15 H 2.133076 1.081884 2.158081 3.445111 3.898530 16 C 2.499297 3.434091 3.800715 3.440790 2.504524 17 O 2.980897 3.526113 3.709579 3.477350 2.924329 18 C 3.536872 4.700268 5.210433 4.770090 3.624828 19 C 4.786118 5.834247 6.311343 5.902722 4.868948 20 H 5.266167 6.177876 6.425885 5.869859 4.902964 21 H 4.808674 5.765634 6.369357 6.187446 5.307580 22 H 5.580902 6.723709 7.261439 6.812045 5.685784 23 H 3.355180 4.642852 5.410597 5.166838 4.042788 24 H 3.985526 5.151170 5.489206 4.800063 3.514147 25 H 1.083417 2.112200 3.392521 3.916929 3.462054 6 7 8 9 10 6 C 0.000000 7 H 1.090765 0.000000 8 H 2.193825 2.484038 0.000000 9 H 3.450866 4.194918 2.439104 0.000000 10 O 4.122956 5.046230 4.508576 2.705128 0.000000 11 C 5.095136 6.002730 4.880390 2.570476 1.455337 12 H 6.022288 6.944642 5.953530 3.652984 2.020611 13 H 5.095754 6.058754 4.659931 2.391776 2.089529 14 H 5.228609 6.006183 4.728992 2.374302 2.092297 15 H 3.459417 4.210954 4.980999 4.328463 2.497557 16 C 1.653421 2.188828 2.898416 4.297104 4.985425 17 O 2.467624 3.261943 3.380232 4.225999 4.706759 18 C 2.639650 2.536008 3.724007 5.588818 6.434726 19 C 4.022171 4.052133 4.897678 6.643246 7.443280 20 H 4.358774 4.515338 4.790377 6.467462 7.504500 21 H 4.353954 4.537460 5.523617 6.986329 7.410539 22 H 4.789372 4.603712 5.618285 7.550699 8.432284 23 H 2.774415 2.444263 4.292121 6.089900 6.640544 24 H 2.792200 2.409146 3.320507 5.508068 6.757398 25 H 2.199874 2.496627 4.354989 4.995470 4.414659 11 12 13 14 15 11 C 0.000000 12 H 1.084092 0.000000 13 H 1.087757 1.785375 0.000000 14 H 1.088137 1.784157 1.799479 0.000000 15 H 3.952463 4.336337 4.453313 4.440673 0.000000 16 C 5.886990 6.777107 5.625876 6.222403 4.307773 17 O 5.511341 6.329442 5.101197 6.015480 4.307595 18 C 7.352215 8.259828 7.095894 7.618965 5.512305 19 C 8.300990 9.163056 7.903320 8.683059 6.563265 20 H 8.196170 9.075001 7.670314 8.582275 6.971908 21 H 8.348282 9.121688 7.965747 8.847707 6.351046 22 H 9.309127 10.190245 8.935276 9.640487 7.441042 23 H 7.706365 8.570727 7.590131 7.958874 5.335230 24 H 7.557466 8.535814 7.297948 7.679955 6.063286 25 H 5.761342 6.427127 6.014370 6.071201 2.473143 16 17 18 19 20 16 C 0.000000 17 O 1.189947 0.000000 18 C 1.502395 2.413705 0.000000 19 C 2.536008 2.870221 1.523169 0.000000 20 H 2.808150 2.856447 2.170031 1.090242 0.000000 21 H 2.818735 2.876841 2.170246 1.090294 1.765294 22 H 3.464803 3.939918 2.150880 1.090411 1.767687 23 H 2.100256 3.092188 1.096800 2.185526 3.091368 24 H 2.097499 3.085628 1.097189 2.183647 2.546604 25 H 2.893025 3.467547 3.575840 4.755358 5.427502 21 22 23 24 25 21 H 0.000000 22 H 1.767355 0.000000 23 H 2.543425 2.514005 0.000000 24 H 3.090233 2.505969 1.742525 0.000000 25 H 4.656394 5.433923 3.085501 4.153848 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.046279 1.592797 -0.105123 2 6 0 1.207884 1.452718 0.368672 3 6 0 1.960070 0.281200 0.047335 4 6 0 1.442032 -0.701790 -0.848576 5 6 0 0.187962 -0.552417 -1.330867 6 6 0 -0.697667 0.529359 -0.885109 7 1 0 -1.295086 0.928760 -1.705680 8 1 0 -0.216035 -1.286833 -2.017516 9 1 0 2.050107 -1.541146 -1.151981 10 8 0 3.134110 0.209161 0.602749 11 6 0 4.016241 -0.927895 0.386066 12 1 0 4.881034 -0.722474 1.006704 13 1 0 3.521867 -1.841307 0.709314 14 1 0 4.304016 -0.977890 -0.662137 15 1 0 1.681759 2.204642 0.985538 16 6 0 -1.814328 -0.159122 0.121303 17 8 0 -1.447850 -0.753578 1.084780 18 6 0 -3.233833 0.074192 -0.312013 19 6 0 -4.272005 -0.533461 0.622331 20 1 0 -4.145053 -1.613239 0.703511 21 1 0 -4.198986 -0.107471 1.623302 22 1 0 -5.272745 -0.334072 0.237936 23 1 0 -3.358712 1.158873 -0.416140 24 1 0 -3.318730 -0.323626 -1.331011 25 1 0 -0.623988 2.477643 0.133813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4234434 0.4583097 0.4465743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.5833572954 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999365 0.035615 0.000882 -0.000351 Ang= 4.08 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.993131 -0.116864 -0.002823 -0.005074 Ang= -13.44 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= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1707 1391. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1398 230. Error on total polarization charges = 0.01617 SCF Done: E(RB3LYP) = -539.277884267 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 -0.000066942 0.000133061 -0.000131552 2 6 -0.000059230 0.000251065 0.000356843 3 6 0.000307112 -0.000192556 0.000234510 4 6 0.000106308 0.000135485 -0.000320492 5 6 -0.000559562 -0.000485765 -0.000034588 6 6 0.000448933 -0.000227141 0.000926858 7 1 0.000164651 0.000226149 -0.000185515 8 1 0.000290871 0.000280107 -0.000133804 9 1 0.000049234 0.000084904 0.000065515 10 8 0.000207749 -0.000033514 -0.000119499 11 6 -0.000608330 0.000406223 -0.000214135 12 1 0.000086230 -0.000076158 0.000231315 13 1 0.000130748 -0.000341189 0.000091726 14 1 -0.000021672 0.000129947 -0.000066366 15 1 -0.000041195 -0.000116886 -0.000098848 16 6 -0.000921755 0.000414989 0.000001344 17 8 0.000509958 0.000258640 -0.000316883 18 6 0.000336150 -0.001209241 0.000091139 19 6 -0.000165834 0.000172746 -0.000161530 20 1 -0.000068593 0.000023683 -0.000011868 21 1 0.000050780 -0.000036606 0.000048617 22 1 -0.000002694 0.000033433 -0.000093756 23 1 0.000159713 -0.000206917 -0.000064610 24 1 -0.000320643 0.000209083 -0.000095997 25 1 -0.000011987 0.000166459 0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209241 RMS 0.000301356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186489 RMS 0.000225896 Search for a local minimum. Step number 95 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 87 DE= 7.50D-05 DEPred=-2.74D-04 R=-2.73D-01 Trust test=-2.73D-01 RLast= 1.22D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 ITU= 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 ITU= -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 ITU= -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 ITU= -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89815. Iteration 1 RMS(Cart)= 0.04478353 RMS(Int)= 0.00042030 Iteration 2 RMS(Cart)= 0.00109853 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54730 0.00022 -0.00030 0.00000 -0.00030 2.54699 R2 2.77962 -0.00001 -0.00085 0.00000 -0.00085 2.77878 R3 4.72299 0.00056 -0.00073 0.00000 -0.00073 4.72226 R4 2.04736 0.00009 -0.00007 0.00000 -0.00007 2.04729 R5 2.70006 0.00014 0.00066 0.00000 0.00066 2.70072 R6 2.04446 -0.00011 -0.00041 0.00000 -0.00041 2.04405 R7 2.69727 0.00010 0.00022 0.00000 0.00022 2.69750 R8 2.45813 -0.00010 0.00047 0.00000 0.00047 2.45860 R9 2.55470 -0.00001 0.00078 0.00000 0.00078 2.55549 R10 2.04084 0.00003 -0.00020 0.00000 -0.00020 2.04064 R11 2.77299 -0.00017 -0.00154 0.00000 -0.00154 2.77145 R12 2.04760 0.00010 0.00035 0.00000 0.00035 2.04796 R13 2.06125 0.00027 0.00053 0.00000 0.00053 2.06177 R14 2.75019 -0.00032 -0.00216 0.00000 -0.00216 2.74802 R15 2.04864 0.00019 0.00048 0.00000 0.00048 2.04912 R16 2.05556 0.00033 0.00131 0.00000 0.00131 2.05687 R17 2.05628 0.00005 0.00004 0.00000 0.00004 2.05632 R18 2.24867 -0.00052 -0.00152 0.00000 -0.00152 2.24715 R19 2.83912 0.00038 0.00011 0.00000 0.00011 2.83923 R20 2.87837 -0.00000 0.00065 0.00000 0.00065 2.87902 R21 2.07265 -0.00022 0.00001 0.00000 0.00001 2.07266 R22 2.07339 -0.00023 -0.00112 0.00000 -0.00112 2.07226 R23 2.06026 -0.00007 0.00025 0.00000 0.00025 2.06051 R24 2.06036 -0.00001 -0.00018 0.00000 -0.00018 2.06018 R25 2.06058 0.00009 0.00004 0.00000 0.00004 2.06062 A1 2.12149 -0.00031 -0.00042 0.00000 -0.00043 2.12107 A2 2.15736 -0.00020 -0.01948 0.00000 -0.01948 2.13788 A3 2.09841 0.00006 0.00133 0.00000 0.00133 2.09974 A4 0.68878 0.00056 0.00408 0.00000 0.00406 0.69284 A5 2.06153 0.00026 -0.00140 0.00000 -0.00140 2.06014 A6 1.74700 -0.00009 0.00814 0.00000 0.00814 1.75514 A7 2.08974 0.00010 -0.00220 0.00000 -0.00219 2.08754 A8 2.13615 -0.00012 0.00081 0.00000 0.00081 2.13696 A9 2.05726 0.00002 0.00142 0.00000 0.00141 2.05868 A10 2.11154 -0.00003 -0.00015 0.00000 -0.00014 2.11140 A11 2.00924 -0.00035 -0.00018 0.00000 -0.00018 2.00905 A12 2.16210 0.00038 0.00024 0.00000 0.00024 2.16234 A13 2.07660 -0.00003 0.00053 0.00000 0.00053 2.07713 A14 2.10277 -0.00006 -0.00244 0.00000 -0.00244 2.10033 A15 2.10361 0.00010 0.00187 0.00000 0.00187 2.10548 A16 2.13288 -0.00003 -0.00322 0.00000 -0.00321 2.12966 A17 2.09100 -0.00002 0.00029 0.00000 0.00029 2.09129 A18 2.05686 0.00006 0.00343 0.00000 0.00343 2.06028 A19 2.01174 0.00030 0.00081 0.00000 0.00081 2.01255 A20 1.95707 -0.00019 0.00191 0.00000 0.00191 1.95898 A21 1.95193 -0.00016 0.00347 0.00000 0.00347 1.95540 A22 2.12559 0.00029 -0.00077 0.00000 -0.00077 2.12483 A23 1.82372 0.00025 0.00221 0.00000 0.00221 1.82594 A24 1.91383 0.00032 -0.00005 0.00000 -0.00005 1.91378 A25 1.91731 -0.00029 0.00035 0.00000 0.00035 1.91767 A26 1.93001 -0.00017 -0.00077 0.00000 -0.00077 1.92924 A27 1.92754 -0.00005 -0.00017 0.00000 -0.00017 1.92737 A28 1.94752 -0.00004 -0.00134 0.00000 -0.00134 1.94618 A29 1.77794 -0.00072 -0.02294 0.00000 -0.02293 1.75501 A30 2.13342 0.00119 0.03131 0.00000 0.03132 2.16473 A31 2.21692 -0.00029 -0.00042 0.00000 -0.00042 2.21649 A32 1.98789 0.00046 0.00084 0.00000 0.00084 1.98873 A33 1.86349 -0.00016 -0.00101 0.00000 -0.00101 1.86248 A34 1.85945 0.00000 0.00365 0.00000 0.00365 1.86311 A35 1.95537 -0.00025 -0.00133 0.00000 -0.00133 1.95404 A36 1.95230 -0.00003 0.00076 0.00000 0.00077 1.95307 A37 1.83547 -0.00006 -0.00309 0.00000 -0.00309 1.83238 A38 1.94059 0.00010 0.00027 0.00000 0.00027 1.94085 A39 1.94083 -0.00003 0.00008 0.00000 0.00008 1.94091 A40 1.91383 -0.00007 -0.00102 0.00000 -0.00102 1.91281 A41 1.88683 -0.00005 -0.00032 0.00000 -0.00032 1.88651 A42 1.89043 0.00000 0.00052 0.00000 0.00052 1.89095 A43 1.88984 0.00005 0.00051 0.00000 0.00051 1.89035 D1 0.06426 -0.00013 0.00274 0.00000 0.00273 0.06699 D2 -3.08651 -0.00014 0.00791 0.00000 0.00790 -3.07860 D3 0.88773 0.00041 0.00297 0.00000 0.00298 0.89071 D4 -2.26304 0.00040 0.00814 0.00000 0.00815 -2.25489 D5 3.14120 0.00008 -0.00589 0.00000 -0.00589 3.13532 D6 -0.00956 0.00007 -0.00072 0.00000 -0.00072 -0.01028 D7 -0.20381 0.00006 -0.01850 0.00000 -0.01850 -0.22231 D8 -2.46387 0.00020 -0.02607 0.00000 -0.02607 -2.48994 D9 -2.05429 -0.00012 0.01094 0.00000 0.01094 -2.04335 D10 1.96884 0.00001 0.00337 0.00000 0.00337 1.97221 D11 3.00112 -0.00014 -0.01017 0.00000 -0.01016 2.99095 D12 0.74106 -0.00001 -0.01774 0.00000 -0.01774 0.72332 D13 0.44152 -0.00021 0.00546 0.00000 0.00545 0.44696 D14 3.04735 -0.00015 0.01440 0.00000 0.01440 3.06176 D15 2.19461 -0.00024 0.02801 0.00000 0.02801 2.22262 D16 -1.48274 -0.00018 0.03696 0.00000 0.03697 -1.44577 D17 -1.95106 -0.00001 0.01281 0.00000 0.01280 -1.93826 D18 0.65477 0.00005 0.02175 0.00000 0.02176 0.67653 D19 0.08052 0.00012 0.01634 0.00000 0.01634 0.09686 D20 -3.08687 0.00006 0.01290 0.00000 0.01290 -3.07397 D21 -3.05231 0.00013 0.01140 0.00000 0.01141 -3.04090 D22 0.06348 0.00007 0.00796 0.00000 0.00796 0.07145 D23 -0.07032 -0.00010 -0.01872 0.00000 -0.01872 -0.08905 D24 3.04974 -0.00013 -0.02045 0.00000 -0.02045 3.02929 D25 3.09940 -0.00002 -0.01496 0.00000 -0.01496 3.08445 D26 -0.06371 -0.00005 -0.01669 0.00000 -0.01669 -0.08040 D27 3.13039 0.00010 -0.00941 0.00000 -0.00941 3.12098 D28 -0.03784 0.00003 -0.01298 0.00000 -0.01298 -0.05082 D29 -0.08467 0.00007 0.00209 0.00000 0.00209 -0.08258 D30 3.13381 -0.00020 -0.00636 0.00000 -0.00636 3.12746 D31 3.07846 0.00011 0.00388 0.00000 0.00388 3.08234 D32 0.01376 -0.00016 -0.00457 0.00000 -0.00457 0.00919 D33 0.21527 -0.00001 0.01578 0.00000 0.01578 0.23105 D34 2.47784 -0.00016 0.02258 0.00000 0.02258 2.50042 D35 -3.00178 0.00025 0.02396 0.00000 0.02396 -2.97782 D36 -0.73921 0.00010 0.03075 0.00000 0.03075 -0.70846 D37 -3.09627 -0.00000 -0.01168 0.00000 -0.01168 -3.10794 D38 -1.02725 0.00009 -0.01140 0.00000 -0.01140 -1.03864 D39 1.11909 0.00006 -0.01288 0.00000 -0.01288 1.10621 D40 -2.46152 0.00016 -0.00586 0.00000 -0.00585 -2.46737 D41 -0.29381 0.00003 -0.00774 0.00000 -0.00774 -0.30154 D42 1.66084 -0.00011 -0.01007 0.00000 -0.01007 1.65077 D43 0.00404 0.00031 0.00291 0.00000 0.00291 0.00694 D44 2.17175 0.00017 0.00102 0.00000 0.00102 2.17277 D45 -2.15679 0.00004 -0.00131 0.00000 -0.00131 -2.15810 D46 -1.03976 -0.00013 -0.00186 0.00000 -0.00186 -1.04162 D47 1.06378 -0.00015 -0.00203 0.00000 -0.00203 1.06175 D48 -3.12987 -0.00015 -0.00201 0.00000 -0.00201 -3.13188 D49 3.12602 -0.00006 -0.00013 0.00000 -0.00013 3.12589 D50 -1.05363 -0.00008 -0.00030 0.00000 -0.00030 -1.05393 D51 1.03591 -0.00009 -0.00028 0.00000 -0.00028 1.03563 D52 1.06998 0.00019 0.00416 0.00000 0.00416 1.07414 D53 -3.10967 0.00018 0.00399 0.00000 0.00399 -3.10568 D54 -1.02013 0.00017 0.00401 0.00000 0.00401 -1.01612 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.151306 0.001800 NO RMS Displacement 0.045395 0.001200 NO Predicted change in Energy=-5.928986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095054 0.950285 0.190831 2 6 0 0.234523 1.096875 1.489479 3 6 0 1.349252 0.377316 2.020616 4 6 0 2.191130 -0.403533 1.172592 5 6 0 1.861713 -0.541073 -0.131745 6 6 0 0.614366 0.001390 -0.680142 7 1 0 0.746102 0.388405 -1.691695 8 1 0 2.498542 -1.120072 -0.790291 9 1 0 3.088674 -0.858518 1.564390 10 8 0 1.541385 0.522170 3.299205 11 6 0 2.618737 -0.164673 3.993635 12 1 0 2.501472 0.122490 5.032669 13 1 0 2.500639 -1.240625 3.879176 14 1 0 3.579894 0.174003 3.612106 15 1 0 -0.313517 1.747825 2.157250 16 6 0 -0.408953 -1.290522 -0.869739 17 8 0 -0.704969 -1.941601 0.080275 18 6 0 -0.871391 -1.493684 -2.284747 19 6 0 -1.826110 -2.667834 -2.460729 20 1 0 -1.361304 -3.604010 -2.150171 21 1 0 -2.733951 -2.529406 -1.873191 22 1 0 -2.107600 -2.756137 -3.510497 23 1 0 -1.321232 -0.547220 -2.608523 24 1 0 0.030234 -1.603952 -2.899103 25 1 0 -0.941411 1.485805 -0.222220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347811 0.000000 3 C 2.400505 1.429158 0.000000 4 C 2.832545 2.485950 1.427455 0.000000 5 C 2.481358 2.821168 2.395561 1.352305 0.000000 6 C 1.470466 2.460005 2.824087 2.466327 1.466587 7 H 2.137091 3.299016 3.761005 3.304453 2.131187 8 H 3.460595 3.903587 3.385888 2.112070 1.083732 9 H 3.910824 3.460541 2.181975 1.079862 2.117328 10 O 3.538814 2.305056 1.301034 2.408647 3.606178 11 C 4.803031 3.680594 2.407935 2.863248 4.211119 12 H 5.556130 4.317717 3.234967 3.908096 5.246026 13 H 5.014139 4.038544 2.719866 2.849933 4.121297 14 H 5.080647 4.068014 2.747715 2.865910 4.180897 15 H 2.133213 1.081666 2.159112 3.445453 3.900023 16 C 2.498911 3.417548 3.771885 3.423199 2.502445 17 O 2.957570 3.478626 3.655423 3.456327 2.931601 18 C 3.564291 4.709440 5.193076 4.745593 3.607317 19 C 4.808129 5.832957 6.279992 5.870800 4.852557 20 H 5.274968 6.155651 6.371305 5.822680 4.882977 21 H 4.830343 5.767955 6.346913 6.168675 5.301530 22 H 5.611393 6.732830 7.236128 6.778284 5.663736 23 H 3.403295 4.681564 5.423575 5.162766 4.033063 24 H 4.010925 5.157117 5.465242 4.763316 3.484580 25 H 1.083380 2.112818 3.392078 3.915087 3.460335 6 7 8 9 10 6 C 0.000000 7 H 1.091043 0.000000 8 H 2.195434 2.481749 0.000000 9 H 3.449574 4.200541 2.441554 0.000000 10 O 4.118954 5.055636 4.509666 2.703699 0.000000 11 C 5.088150 6.011292 4.879876 2.569726 1.454192 12 H 6.017644 6.954790 5.954061 3.651869 2.021487 13 H 5.088026 6.063558 4.671023 2.418682 2.089015 14 H 5.219918 6.017195 4.714345 2.345322 2.091566 15 H 3.458582 4.217249 4.982019 4.326593 2.499391 16 C 1.658964 2.197397 2.913570 4.283106 4.946692 17 O 2.468621 3.267171 3.419836 4.215138 4.634413 18 C 2.649052 2.551519 3.705325 5.558903 6.408251 19 C 4.031273 4.067958 4.887591 6.605324 7.395470 20 H 4.366139 4.537702 4.787237 6.413891 7.426080 21 H 4.363430 4.545033 5.526109 6.965040 7.371858 22 H 4.798329 4.619501 5.593994 7.507109 8.392522 23 H 2.786784 2.447414 4.269051 6.079257 6.651272 24 H 2.800379 2.437168 3.282343 5.461913 6.724805 25 H 2.198550 2.492257 4.352767 4.992935 4.415122 11 12 13 14 15 11 C 0.000000 12 H 1.084346 0.000000 13 H 1.088449 1.785674 0.000000 14 H 1.088159 1.784278 1.799247 0.000000 15 H 3.953236 4.339806 4.451442 4.444341 0.000000 16 C 5.838394 6.730944 5.569597 6.175974 4.289909 17 O 5.433128 6.250435 5.019854 5.942193 4.251931 18 C 7.305159 8.217835 7.030546 7.574166 5.527200 19 C 8.226864 9.092023 7.807181 8.612794 6.565950 20 H 8.088023 8.966663 7.540107 8.478954 6.949379 21 H 8.286306 9.062732 7.883629 8.789854 6.355915 22 H 9.239369 10.125005 8.839678 9.574172 7.458401 23 H 7.697934 8.570262 7.561596 7.952195 5.384729 24 H 7.502114 8.485319 7.223571 7.626077 6.076124 25 H 5.759527 6.428524 6.008542 6.071661 2.474829 16 17 18 19 20 16 C 0.000000 17 O 1.189141 0.000000 18 C 1.502455 2.412811 0.000000 19 C 2.537040 2.870727 1.523511 0.000000 20 H 2.810464 2.858194 2.170623 1.090375 0.000000 21 H 2.819108 2.877206 2.170537 1.090201 1.765121 22 H 3.465116 3.940112 2.150456 1.090434 1.768144 23 H 2.099552 3.090908 1.096805 2.184891 3.091223 24 H 2.099867 3.087268 1.096595 2.184040 2.549022 25 H 2.900135 3.448843 3.624400 4.800659 5.458894 21 22 23 24 25 21 H 0.000000 22 H 1.767624 0.000000 23 H 2.542744 2.512219 0.000000 24 H 3.090256 2.504329 1.739994 0.000000 25 H 4.696895 5.492434 3.157831 4.201952 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036602 1.623024 -0.018801 2 6 0 1.213125 1.436951 0.450405 3 6 0 1.949143 0.276424 0.058047 4 6 0 1.428483 -0.629747 -0.914267 5 6 0 0.177368 -0.434625 -1.388996 6 6 0 -0.698674 0.617386 -0.862972 7 1 0 -1.308235 1.071742 -1.645513 8 1 0 -0.226133 -1.106890 -2.137141 9 1 0 2.034689 -1.445305 -1.279617 10 8 0 3.113671 0.144104 0.622898 11 6 0 3.972325 -0.996775 0.347614 12 1 0 4.839636 -0.845581 0.980637 13 1 0 3.457248 -1.916460 0.618900 14 1 0 4.262804 -0.996633 -0.701058 15 1 0 1.692707 2.139680 1.118369 16 6 0 -1.798817 -0.143425 0.118361 17 8 0 -1.409884 -0.766970 1.053230 18 6 0 -3.226838 0.059031 -0.302520 19 6 0 -4.241943 -0.622484 0.606426 20 1 0 -4.079726 -1.700185 0.640530 21 1 0 -4.179758 -0.238410 1.624836 22 1 0 -5.249453 -0.438780 0.231963 23 1 0 -3.388634 1.142399 -0.358354 24 1 0 -3.303961 -0.292968 -1.338217 25 1 0 -0.606890 2.495759 0.275849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3655340 0.4635057 0.4517566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.3717072038 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003821 0.000090 -0.000036 Ang= 0.44 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999494 -0.031795 -0.000792 0.000315 Ang= -3.65 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= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1404 264. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1910 1231. Error on total polarization charges = 0.01662 SCF Done: E(RB3LYP) = -539.277957430 A.U. after 6 cycles NFock= 6 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 -0.000184655 -0.000012267 -0.000113685 2 6 0.000263708 -0.000049340 0.000200812 3 6 -0.000019639 0.000122874 0.000125400 4 6 0.000027817 0.000012385 -0.000023031 5 6 0.000193276 0.000096811 0.000144684 6 6 -0.000227202 0.000008437 -0.000031273 7 1 -0.000066907 -0.000043622 0.000027016 8 1 -0.000061806 -0.000067469 -0.000024508 9 1 -0.000050859 -0.000084214 0.000022902 10 8 -0.000073452 -0.000067443 -0.000198762 11 6 0.000004047 0.000003116 -0.000057654 12 1 0.000007358 -0.000017942 0.000006775 13 1 0.000031367 0.000051371 0.000033320 14 1 0.000028671 0.000037246 0.000010089 15 1 0.000003152 -0.000025733 0.000034842 16 6 0.000119536 -0.000102387 -0.000161173 17 8 0.000053579 -0.000027183 0.000065749 18 6 -0.000221435 -0.000016609 0.000080790 19 6 0.000146089 0.000058501 0.000033031 20 1 0.000000378 0.000040809 -0.000054185 21 1 -0.000039675 0.000005723 0.000023018 22 1 0.000003528 0.000013405 -0.000039120 23 1 -0.000022969 -0.000044938 -0.000051706 24 1 0.000117607 0.000042991 -0.000021152 25 1 -0.000031513 0.000065476 -0.000032178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263708 RMS 0.000087743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274024 RMS 0.000079768 Search for a local minimum. Step number 96 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 87 95 96 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 ITU= 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 ITU= -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 ITU= 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00002 0.00046 0.00239 0.00423 0.00527 Eigenvalues --- 0.00784 0.01131 0.01183 0.01551 0.01696 Eigenvalues --- 0.01907 0.02108 0.02288 0.02900 0.03226 Eigenvalues --- 0.03705 0.04524 0.04836 0.05194 0.05347 Eigenvalues --- 0.05741 0.08790 0.09632 0.10123 0.10269 Eigenvalues --- 0.10811 0.11164 0.11339 0.12715 0.14516 Eigenvalues --- 0.15667 0.15920 0.16044 0.16226 0.16616 Eigenvalues --- 0.16916 0.17275 0.17547 0.18884 0.21573 Eigenvalues --- 0.22251 0.24611 0.26199 0.29558 0.31763 Eigenvalues --- 0.32368 0.32909 0.33594 0.34209 0.34589 Eigenvalues --- 0.34804 0.34845 0.35066 0.35181 0.35371 Eigenvalues --- 0.35527 0.35699 0.35821 0.35935 0.38239 Eigenvalues --- 0.39350 0.40354 0.42971 0.44572 0.48806 Eigenvalues --- 0.51163 0.54424 0.82857 1.15903 Eigenvalue 1 is 1.86D-05 Eigenvector: D8 D7 D39 D14 D24 1 0.24917 0.22925 0.22797 0.21905 0.21835 D38 D37 A2 D34 D33 1 0.21565 0.21036 0.20739 -0.20469 -0.19238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 RFO step: Lambda=-2.16658221D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.21776 0.78224 Iteration 1 RMS(Cart)= 0.28090418 RMS(Int)= 0.01023717 Iteration 2 RMS(Cart)= 0.02784257 RMS(Int)= 0.00156190 Iteration 3 RMS(Cart)= 0.00023770 RMS(Int)= 0.00155506 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00155506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54699 0.00018 0.00024 0.01230 0.01167 2.55867 R2 2.77878 -0.00010 0.00066 -0.01397 -0.01431 2.76447 R3 4.72226 0.00004 0.00057 0.09693 0.09750 4.81976 R4 2.04729 0.00007 0.00005 0.00488 0.00493 2.05223 R5 2.70072 -0.00015 -0.00052 -0.00698 -0.00740 2.69332 R6 2.04405 -0.00000 0.00032 -0.00428 -0.00396 2.04009 R7 2.69750 0.00001 -0.00018 0.00508 0.00586 2.70336 R8 2.45860 -0.00019 -0.00037 -0.01051 -0.01087 2.44773 R9 2.55549 0.00003 -0.00061 -0.00570 -0.00547 2.55002 R10 2.04064 0.00001 0.00015 -0.00110 -0.00094 2.03970 R11 2.77145 0.00020 0.00121 0.01151 0.01270 2.78415 R12 2.04796 0.00002 -0.00028 0.00482 0.00454 2.05250 R13 2.06177 -0.00005 -0.00041 0.01187 0.01146 2.07323 R14 2.74802 -0.00000 0.00169 -0.01652 -0.01483 2.73320 R15 2.04912 0.00001 -0.00037 0.00683 0.00646 2.05557 R16 2.05687 -0.00006 -0.00102 0.00259 0.00156 2.05843 R17 2.05632 0.00003 -0.00003 0.00481 0.00478 2.06110 R18 2.24715 0.00005 0.00119 0.00135 0.00254 2.24969 R19 2.83923 0.00002 -0.00009 0.00081 0.00072 2.83995 R20 2.87902 -0.00016 -0.00051 0.00657 0.00606 2.88508 R21 2.07266 -0.00002 -0.00001 0.00032 0.00032 2.07298 R22 2.07226 0.00011 0.00088 0.00441 0.00529 2.07755 R23 2.06051 -0.00006 -0.00020 -0.00261 -0.00281 2.05770 R24 2.06018 0.00005 0.00014 0.00360 0.00373 2.06392 R25 2.06062 0.00004 -0.00003 -0.00001 -0.00005 2.06058 A1 2.12107 0.00004 0.00033 0.01351 0.01426 2.13533 A2 2.13788 0.00014 0.01524 0.15327 0.16368 2.30156 A3 2.09974 -0.00002 -0.00104 -0.01438 -0.01754 2.08220 A4 0.69284 -0.00027 -0.00317 -0.03087 -0.02385 0.66899 A5 2.06014 -0.00002 0.00109 0.00612 0.00538 2.06552 A6 1.75514 0.00006 -0.00637 -0.05356 -0.06090 1.69424 A7 2.08754 0.00002 0.00172 0.00242 -0.00005 2.08749 A8 2.13696 0.00002 -0.00063 -0.00191 -0.00050 2.13646 A9 2.05868 -0.00004 -0.00111 -0.00054 0.00045 2.05912 A10 2.11140 0.00002 0.00011 0.00448 0.00231 2.11370 A11 2.00905 -0.00012 0.00014 -0.02113 -0.01986 1.98920 A12 2.16234 0.00010 -0.00018 0.01664 0.01762 2.17996 A13 2.07713 -0.00002 -0.00042 -0.00057 -0.00262 2.07452 A14 2.10033 0.00001 0.00191 -0.01120 -0.00878 2.09155 A15 2.10548 0.00001 -0.00146 0.01250 0.01155 2.11703 A16 2.12966 0.00006 0.00251 0.01529 0.01487 2.14453 A17 2.09129 0.00001 -0.00023 -0.00377 -0.00326 2.08803 A18 2.06028 -0.00007 -0.00268 -0.00774 -0.00969 2.05060 A19 2.01255 -0.00011 -0.00064 0.00216 -0.00441 2.00815 A20 1.95898 0.00008 -0.00149 -0.01819 -0.01826 1.94072 A21 1.95540 0.00003 -0.00272 -0.02132 -0.02311 1.93230 A22 2.12483 0.00014 0.00060 0.02814 0.02874 2.15357 A23 1.82594 -0.00001 -0.00173 0.01740 0.01550 1.84144 A24 1.91378 0.00005 0.00004 0.04053 0.04046 1.95424 A25 1.91767 0.00000 -0.00028 -0.02222 -0.02247 1.89520 A26 1.92924 -0.00003 0.00060 -0.02133 -0.02105 1.90819 A27 1.92737 -0.00002 0.00013 -0.01089 -0.01076 1.91661 A28 1.94618 0.00001 0.00105 -0.00205 -0.00095 1.94523 A29 1.75501 0.00009 0.01794 -0.02266 -0.00733 1.74768 A30 2.16473 -0.00025 -0.02450 0.09200 0.06502 2.22975 A31 2.21649 0.00015 0.00033 0.00133 -0.00134 2.21515 A32 1.98873 0.00014 -0.00066 0.02981 0.02894 2.01768 A33 1.86248 0.00001 0.00079 0.01151 0.01259 1.87507 A34 1.86311 -0.00010 -0.00286 0.00991 0.00669 1.86979 A35 1.95404 -0.00008 0.00104 -0.02876 -0.02792 1.92612 A36 1.95307 0.00002 -0.00060 0.00611 0.00496 1.95803 A37 1.83238 0.00001 0.00242 -0.03166 -0.02945 1.80293 A38 1.94085 0.00001 -0.00021 0.01373 0.01345 1.95431 A39 1.94091 -0.00000 -0.00006 0.00798 0.00779 1.94871 A40 1.91281 -0.00003 0.00080 -0.02172 -0.02090 1.89191 A41 1.88651 0.00001 0.00025 0.00532 0.00538 1.89189 A42 1.89095 0.00000 -0.00040 0.00279 0.00246 1.89341 A43 1.89035 0.00001 -0.00040 -0.00838 -0.00881 1.88154 D1 0.06699 0.00008 -0.00214 -0.04222 -0.04361 0.02339 D2 -3.07860 0.00007 -0.00618 -0.05064 -0.05581 -3.13442 D3 0.89071 -0.00021 -0.00233 -0.03779 -0.04331 0.84740 D4 -2.25489 -0.00021 -0.00637 -0.04622 -0.05552 -2.31040 D5 3.13532 0.00004 0.00460 0.04384 0.04798 -3.09989 D6 -0.01028 0.00003 0.00056 0.03541 0.03577 0.02549 D7 -0.22231 0.00000 0.01447 0.15150 0.16449 -0.05782 D8 -2.48994 -0.00002 0.02039 0.19774 0.21775 -2.27219 D9 -2.04335 -0.00009 -0.00856 -0.06887 -0.07775 -2.12110 D10 1.97221 -0.00011 -0.00263 -0.02263 -0.02449 1.94771 D11 2.99095 0.00004 0.00795 0.06817 0.07467 3.06563 D12 0.72332 0.00002 0.01387 0.11441 0.12794 0.85126 D13 0.44696 0.00009 -0.00426 0.11322 0.11001 0.55698 D14 3.06176 0.00014 -0.01127 0.21904 0.20983 -3.01159 D15 2.22262 -0.00011 -0.02191 -0.04560 -0.07004 2.15258 D16 -1.44577 -0.00005 -0.02892 0.06022 0.02978 -1.41599 D17 -1.93826 -0.00007 -0.01002 0.05022 0.04017 -1.89809 D18 0.67653 -0.00002 -0.01702 0.15605 0.13999 0.81652 D19 0.09686 -0.00008 -0.01278 -0.08901 -0.10286 -0.00600 D20 -3.07397 -0.00005 -0.01009 -0.08892 -0.09964 3.10957 D21 -3.04090 -0.00008 -0.00892 -0.08095 -0.09119 -3.13209 D22 0.07145 -0.00005 -0.00623 -0.08086 -0.08797 -0.01652 D23 -0.08905 0.00004 0.01465 0.10293 0.11744 0.02840 D24 3.02929 0.00010 0.01600 0.13887 0.15495 -3.09895 D25 3.08445 0.00002 0.01170 0.10351 0.11454 -3.08420 D26 -0.08040 0.00007 0.01306 0.13944 0.15204 0.07164 D27 3.12098 0.00011 0.00736 0.13354 0.14070 -3.02151 D28 -0.05082 0.00014 0.01015 0.13337 0.14373 0.09292 D29 -0.08258 0.00001 -0.00163 0.01520 0.01425 -0.06833 D30 3.12746 0.00006 0.00497 -0.05063 -0.04536 3.08210 D31 3.08234 -0.00004 -0.00304 -0.02052 -0.02355 3.05879 D32 0.00919 0.00000 0.00357 -0.08635 -0.08315 -0.07396 D33 0.23105 -0.00004 -0.01234 -0.13718 -0.14938 0.08167 D34 2.50042 0.00000 -0.01766 -0.18184 -0.20010 2.30032 D35 -2.97782 -0.00008 -0.01874 -0.07235 -0.09076 -3.06859 D36 -0.70846 -0.00004 -0.02406 -0.11700 -0.14148 -0.84993 D37 -3.10794 0.00001 0.00914 0.08399 0.09287 -3.01508 D38 -1.03864 -0.00001 0.00891 0.08849 0.09771 -0.94093 D39 1.10621 0.00004 0.01007 0.09809 0.10811 1.21432 D40 -2.46737 0.00001 0.00458 -0.07211 -0.06747 -2.53484 D41 -0.30154 -0.00000 0.00605 -0.08062 -0.07432 -0.37587 D42 1.65077 -0.00003 0.00788 -0.10703 -0.09921 1.55156 D43 0.00694 0.00000 -0.00227 0.06712 0.06474 0.07168 D44 2.17277 -0.00000 -0.00080 0.05860 0.05788 2.23065 D45 -2.15810 -0.00004 0.00103 0.03219 0.03300 -2.12511 D46 -1.04162 0.00001 0.00146 0.00278 0.00400 -1.03762 D47 1.06175 0.00003 0.00159 0.02427 0.02573 1.08747 D48 -3.13188 0.00002 0.00157 0.00477 0.00620 -3.12568 D49 3.12589 -0.00005 0.00011 -0.01254 -0.01231 3.11358 D50 -1.05393 -0.00002 0.00024 0.00895 0.00942 -1.04451 D51 1.03563 -0.00003 0.00022 -0.01055 -0.01011 1.02552 D52 1.07414 -0.00001 -0.00325 0.04258 0.03924 1.11337 D53 -3.10568 0.00001 -0.00312 0.06407 0.06097 -3.04471 D54 -1.01612 0.00000 -0.00314 0.04457 0.04144 -0.97468 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.880124 0.001800 NO RMS Displacement 0.280131 0.001200 NO Predicted change in Energy=-1.793455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167391 0.802709 0.363348 2 6 0 0.239327 1.019493 1.636482 3 6 0 1.374940 0.321747 2.141305 4 6 0 2.090794 -0.611754 1.327291 5 6 0 1.694047 -0.801745 0.051593 6 6 0 0.501737 -0.152084 -0.520226 7 1 0 0.735483 0.302380 -1.491035 8 1 0 2.261707 -1.465355 -0.594218 9 1 0 2.923828 -1.158132 1.742681 10 8 0 1.689945 0.639001 3.356983 11 6 0 2.885818 0.165792 4.018707 12 1 0 2.796066 0.494608 5.051688 13 1 0 2.963945 -0.920338 3.991524 14 1 0 3.751124 0.639744 3.553715 15 1 0 -0.257667 1.719076 2.291500 16 6 0 -0.587775 -1.344619 -0.947131 17 8 0 -0.958128 -2.057235 -0.068339 18 6 0 -0.893913 -1.483729 -2.411865 19 6 0 -1.853233 -2.612552 -2.781098 20 1 0 -1.474521 -3.586042 -2.473569 21 1 0 -2.837895 -2.467937 -2.331234 22 1 0 -1.978912 -2.616924 -3.864233 23 1 0 -1.287109 -0.520064 -2.758414 24 1 0 0.068161 -1.568005 -2.937204 25 1 0 -1.009206 1.365673 -0.028821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353989 0.000000 3 C 2.402340 1.425241 0.000000 4 C 2.833600 2.486865 1.430556 0.000000 5 C 2.477179 2.818687 2.393942 1.349411 0.000000 6 C 1.462896 2.468368 2.840905 2.479862 1.473309 7 H 2.122321 3.246811 3.688247 3.258138 2.125474 8 H 3.458549 3.903910 3.385731 2.109512 1.086134 9 H 3.911917 3.458305 2.178990 1.079363 2.121120 10 O 3.526805 2.282366 1.295281 2.417585 3.605741 11 C 4.805143 3.661655 2.414895 2.912106 4.253756 12 H 5.554957 4.298379 3.243426 3.948745 5.281660 13 H 5.092919 4.090565 2.736974 2.820596 4.141228 14 H 5.055667 4.019044 2.782495 3.046295 4.309793 15 H 2.136738 1.079569 2.154180 3.446409 3.896269 16 C 2.550508 3.598358 4.020878 3.589542 2.549289 17 O 2.998482 3.715719 3.998160 3.651455 2.936779 18 C 3.668438 4.892797 5.398036 4.863137 3.637480 19 C 4.938989 6.089792 6.577329 6.036340 4.887367 20 H 5.386819 6.406305 6.684856 6.000366 4.916155 21 H 5.008941 6.113447 6.747883 6.412659 5.384474 22 H 5.731311 6.957152 7.480012 6.894572 5.667380 23 H 3.570559 4.900546 5.639361 5.302039 4.106431 24 H 4.070554 5.257665 5.574054 4.815742 3.487630 25 H 1.085991 2.109954 3.388713 3.919088 3.465796 6 7 8 9 10 6 C 0.000000 7 H 1.097107 0.000000 8 H 2.197191 2.501705 0.000000 9 H 3.464016 4.168797 2.448242 0.000000 10 O 4.131635 4.952534 4.513005 2.712586 0.000000 11 C 5.136808 5.916067 4.932467 2.633346 1.446346 12 H 6.060395 6.862228 6.000271 3.701000 2.028886 13 H 5.196977 6.043140 4.671105 2.261736 2.111222 14 H 5.270911 5.887054 4.884174 2.682652 2.070547 15 H 3.461754 4.159440 4.981487 4.324516 2.468808 16 C 1.670755 2.181616 2.873790 4.427327 5.258152 17 O 2.442336 3.234218 3.315751 4.376958 5.100472 18 C 2.701743 2.587092 3.641718 5.651673 6.667977 19 C 4.087949 4.106403 4.799087 6.737969 7.797612 20 H 4.417376 4.579227 4.689208 6.558734 7.865124 21 H 4.449277 4.598872 5.479812 7.177035 7.906340 22 H 4.838536 4.639218 5.477404 7.589626 8.729692 23 H 2.888748 2.524588 4.262794 6.196691 6.899592 24 H 2.834537 2.456636 3.211193 5.497650 6.864244 25 H 2.197274 2.512489 4.362713 4.997656 4.390574 11 12 13 14 15 11 C 0.000000 12 H 1.087762 0.000000 13 H 1.089276 1.776008 0.000000 14 H 1.090689 1.782449 1.801440 0.000000 15 H 3.908636 4.294561 4.498375 4.339188 0.000000 16 C 6.245538 7.128743 6.097955 6.559067 4.470339 17 O 6.035041 6.842555 5.758271 6.524571 4.507773 18 C 7.639342 8.557710 7.496924 7.853258 5.725768 19 C 8.741576 9.624083 8.481581 9.061794 6.858578 20 H 8.674011 9.566563 8.282717 9.027336 7.234010 21 H 8.945344 9.748115 8.719730 9.365121 6.749691 22 H 9.672117 10.581857 9.435208 9.922961 7.723770 23 H 7.988309 8.871278 7.987074 8.159162 5.619175 24 H 7.702593 8.690123 7.537394 7.782699 6.184691 25 H 5.743989 6.407061 6.097127 6.001857 2.464467 16 17 18 19 20 16 C 0.000000 17 O 1.190487 0.000000 18 C 1.502836 2.413534 0.000000 19 C 2.563684 2.910095 1.526719 0.000000 20 H 2.853123 2.896384 2.181887 1.088889 0.000000 21 H 2.870649 2.970336 2.180421 1.092177 1.768956 22 H 3.473255 3.970398 2.137925 1.090410 1.768486 23 H 2.109432 3.115706 1.096973 2.167837 3.084879 24 H 2.107259 3.085935 1.099395 2.192534 2.582111 25 H 2.892503 3.423517 3.716353 4.910568 5.541912 21 22 23 24 25 21 H 0.000000 22 H 1.763557 0.000000 23 H 2.526189 2.469463 0.000000 24 H 3.101974 2.479944 1.722470 0.000000 25 H 4.831332 5.613536 3.329251 4.269177 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 0.032003 1.476805 -0.340997 2 6 0 1.319326 1.451492 0.077861 3 6 0 2.051052 0.229320 0.031108 4 6 0 1.446164 -0.976485 -0.444952 5 6 0 0.171102 -0.935938 -0.884820 6 6 0 -0.658857 0.279637 -0.820130 7 1 0 -1.151765 0.464611 -1.782663 8 1 0 -0.282336 -1.831073 -1.300528 9 1 0 2.006647 -1.898860 -0.434591 10 8 0 3.281323 0.337239 0.421672 11 6 0 4.245149 -0.736565 0.322174 12 1 0 5.130516 -0.382059 0.845315 13 1 0 3.887915 -1.650015 0.796003 14 1 0 4.477986 -0.898247 -0.731035 15 1 0 1.828157 2.333001 0.437725 16 6 0 -1.958631 -0.029073 0.183219 17 8 0 -1.696662 -0.340727 1.301925 18 6 0 -3.319894 -0.009675 -0.453258 19 6 0 -4.486300 -0.344020 0.473337 20 1 0 -4.388084 -1.336614 0.910133 21 1 0 -4.577700 0.381906 1.284218 22 1 0 -5.408048 -0.311953 -0.108340 23 1 0 -3.459683 0.982378 -0.900068 24 1 0 -3.278759 -0.676709 -1.326209 25 1 0 -0.508816 2.418553 -0.339983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7661321 0.4244580 0.4100264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.1668085570 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.81D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.987201 0.159367 0.004280 0.004185 Ang= 18.35 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= 11642700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1968 1966. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-13 for 993 967. Error on total polarization charges = 0.01720 SCF Done: E(RB3LYP) = -539.274611577 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0043 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 -0.000957285 0.008222180 0.004355836 2 6 -0.003370455 -0.004409002 -0.008105216 3 6 -0.001649260 -0.000571062 -0.003715385 4 6 -0.002086543 0.001258031 0.005199147 5 6 -0.000004572 -0.000329059 -0.006633585 6 6 -0.002513569 -0.004887992 -0.008368421 7 1 0.000845734 0.001337011 0.001696211 8 1 -0.001431858 -0.000204680 0.001496649 9 1 0.002661214 0.001243737 -0.001531228 10 8 0.000335890 0.000484321 0.006124585 11 6 0.005647822 -0.001271562 0.002893844 12 1 -0.001421473 0.000471102 -0.002362490 13 1 -0.001857028 0.000823854 -0.001801291 14 1 -0.000397611 -0.001626633 -0.000092066 15 1 -0.000574074 0.001177111 0.000433588 16 6 0.013489566 -0.004779639 0.007955836 17 8 -0.007609642 -0.001570343 -0.000912850 18 6 -0.001349338 0.006978124 -0.002800237 19 6 0.000389666 0.001629273 0.000997766 20 1 0.000537496 -0.000413700 0.000566878 21 1 0.001647540 0.000068382 0.000590975 22 1 -0.000157699 -0.000937048 -0.000229977 23 1 -0.000271287 0.001108891 0.001429663 24 1 -0.000458061 -0.002093471 0.002666394 25 1 0.000554825 -0.001707825 0.000145373 ------------------------------------------------------------------- Cartesian Forces: Max 0.013489566 RMS 0.003489177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010080528 RMS 0.002528187 Search for a local minimum. Step number 97 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 97 87 DE= 3.35D-03 DEPred=-1.79D-04 R=-1.87D+01 Trust test=-1.87D+01 RLast= 7.64D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 ITU= 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 ITU= 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 ITU= 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00113 0.00166 0.00314 0.00519 Eigenvalues --- 0.00865 0.01253 0.01333 0.01596 0.01730 Eigenvalues --- 0.01920 0.02099 0.02217 0.02535 0.03079 Eigenvalues --- 0.03670 0.03799 0.04798 0.05200 0.05651 Eigenvalues --- 0.05839 0.08491 0.09454 0.09694 0.10304 Eigenvalues --- 0.10472 0.10903 0.11607 0.13450 0.14044 Eigenvalues --- 0.15503 0.15945 0.15999 0.16326 0.16408 Eigenvalues --- 0.16880 0.17254 0.17632 0.18964 0.21732 Eigenvalues --- 0.22507 0.24819 0.26189 0.29547 0.30758 Eigenvalues --- 0.32209 0.32789 0.33959 0.34309 0.34533 Eigenvalues --- 0.34817 0.34896 0.35018 0.35213 0.35458 Eigenvalues --- 0.35519 0.35806 0.36171 0.36495 0.37828 Eigenvalues --- 0.39415 0.40468 0.42468 0.44928 0.48439 Eigenvalues --- 0.51626 0.55685 0.82834 1.16168 RFO step: Lambda=-3.97460803D-04 EMin= 2.11525782D-05 Quartic linear search produced a step of -0.97472. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.118 Iteration 1 RMS(Cart)= 0.23580015 RMS(Int)= 0.00969273 Iteration 2 RMS(Cart)= 0.02636765 RMS(Int)= 0.00040681 Iteration 3 RMS(Cart)= 0.00022542 RMS(Int)= 0.00038558 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00038558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55867 -0.00608 -0.01141 -0.00036 -0.01161 2.54705 R2 2.76447 0.00530 0.01385 0.00173 0.01574 2.78021 R3 4.81976 -0.00637 -0.09512 -0.00005 -0.09517 4.72459 R4 2.05223 -0.00137 -0.00482 0.00016 -0.00466 2.04756 R5 2.69332 0.00330 0.00729 -0.00062 0.00669 2.70001 R6 2.04009 0.00129 0.00382 0.00065 0.00447 2.04456 R7 2.70336 -0.00036 -0.00569 0.00003 -0.00577 2.69759 R8 2.44773 0.00476 0.01065 0.00011 0.01076 2.45848 R9 2.55002 0.00210 0.00542 -0.00024 0.00502 2.55504 R10 2.03970 0.00084 0.00090 0.00067 0.00156 2.04126 R11 2.78415 -0.00374 -0.01255 0.00227 -0.01035 2.77380 R12 2.05250 -0.00151 -0.00439 -0.00018 -0.00457 2.04793 R13 2.07323 -0.00077 -0.01111 -0.00091 -0.01202 2.06121 R14 2.73320 0.00156 0.01421 0.00287 0.01708 2.75028 R15 2.05557 -0.00198 -0.00624 -0.00059 -0.00683 2.04874 R16 2.05843 -0.00089 -0.00138 -0.00130 -0.00268 2.05575 R17 2.06110 -0.00100 -0.00466 -0.00050 -0.00515 2.05595 R18 2.24969 0.00263 -0.00265 0.00180 -0.00085 2.24885 R19 2.83995 -0.00376 -0.00069 -0.00035 -0.00104 2.83890 R20 2.88508 -0.00227 -0.00584 -0.00106 -0.00690 2.87818 R21 2.07298 0.00063 -0.00031 0.00033 0.00002 2.07300 R22 2.07755 -0.00151 -0.00528 0.00128 -0.00400 2.07355 R23 2.05770 0.00070 0.00276 -0.00043 0.00233 2.06004 R24 2.06392 -0.00123 -0.00366 0.00037 -0.00329 2.06062 R25 2.06058 0.00026 0.00005 0.00025 0.00030 2.06087 A1 2.13533 0.00116 -0.01395 0.00060 -0.01371 2.12163 A2 2.30156 -0.00301 -0.16170 0.01430 -0.14631 2.15524 A3 2.08220 0.00118 0.01724 -0.00237 0.01533 2.09753 A4 0.66899 -0.00339 0.02371 -0.00369 0.01777 0.68677 A5 2.06552 -0.00230 -0.00540 0.00168 -0.00329 2.06222 A6 1.69424 0.00190 0.06026 -0.00441 0.05594 1.75018 A7 2.08749 -0.00135 -0.00020 0.00172 0.00247 2.08996 A8 2.13646 0.00036 0.00058 0.00040 0.00053 2.13698 A9 2.05912 0.00099 -0.00027 -0.00219 -0.00292 2.05620 A10 2.11370 0.00005 -0.00227 -0.00069 -0.00237 2.11133 A11 1.98920 0.00621 0.01934 0.00021 0.01925 2.00845 A12 2.17996 -0.00625 -0.01715 0.00059 -0.01686 2.16310 A13 2.07452 0.00134 0.00261 -0.00123 0.00185 2.07637 A14 2.09155 0.00047 0.00829 0.00388 0.01199 2.10354 A15 2.11703 -0.00180 -0.01105 -0.00269 -0.01392 2.10311 A16 2.14453 -0.00216 -0.01485 0.00315 -0.01138 2.13315 A17 2.08803 0.00082 0.00321 0.00027 0.00306 2.09108 A18 2.05060 0.00134 0.00982 -0.00351 0.00589 2.05649 A19 2.00815 0.00087 0.00437 -0.00313 0.00254 2.01069 A20 1.94072 -0.00179 0.01801 -0.00237 0.01544 1.95617 A21 1.93230 0.00008 0.02291 -0.00399 0.01887 1.95117 A22 2.15357 -0.00654 -0.02810 0.00043 -0.02767 2.12590 A23 1.84144 -0.00213 -0.01487 -0.00294 -0.01783 1.82361 A24 1.95424 -0.00391 -0.03945 -0.00087 -0.04034 1.91390 A25 1.89520 0.00186 0.02194 -0.00079 0.02115 1.91635 A26 1.90819 0.00234 0.02043 0.00119 0.02157 1.92976 A27 1.91661 0.00150 0.01047 0.00056 0.01104 1.92765 A28 1.94523 0.00028 0.00078 0.00257 0.00334 1.94857 A29 1.74768 0.00808 0.00460 0.02625 0.02963 1.77731 A30 2.22975 -0.01008 -0.05992 -0.03603 -0.09697 2.13279 A31 2.21515 0.00016 0.00126 0.00127 0.00169 2.21684 A32 2.01768 -0.00406 -0.02812 -0.00081 -0.02897 1.98871 A33 1.87507 0.00048 -0.01238 0.00086 -0.01151 1.86357 A34 1.86979 0.00049 -0.00611 -0.00347 -0.00964 1.86015 A35 1.92612 0.00232 0.02707 0.00062 0.02769 1.95382 A36 1.95803 0.00074 -0.00475 -0.00001 -0.00487 1.95315 A37 1.80293 0.00049 0.02836 0.00324 0.03158 1.83451 A38 1.95431 -0.00084 -0.01308 -0.00111 -0.01420 1.94010 A39 1.94871 -0.00131 -0.00759 -0.00057 -0.00817 1.94054 A40 1.89191 0.00167 0.02026 0.00211 0.02238 1.91428 A41 1.89189 0.00047 -0.00528 0.00034 -0.00496 1.88694 A42 1.89341 -0.00030 -0.00234 -0.00039 -0.00272 1.89069 A43 1.88154 0.00037 0.00865 -0.00036 0.00829 1.88983 D1 0.02339 0.00198 0.04281 0.00073 0.04342 0.06681 D2 -3.13442 0.00199 0.05528 -0.00469 0.05038 -3.08404 D3 0.84740 -0.00193 0.04253 -0.00338 0.03999 0.88739 D4 -2.31040 -0.00192 0.05501 -0.00880 0.04695 -2.26346 D5 -3.09989 -0.00073 -0.04742 0.00649 -0.04074 -3.14063 D6 0.02549 -0.00072 -0.03494 0.00107 -0.03379 -0.00829 D7 -0.05782 -0.00281 -0.16237 0.01151 -0.15052 -0.20834 D8 -2.27219 -0.00207 -0.21513 0.02172 -0.19331 -2.46550 D9 -2.12110 0.00346 0.07700 -0.01075 0.06641 -2.05470 D10 1.94771 0.00419 0.02424 -0.00054 0.02362 1.97133 D11 3.06563 -0.00009 -0.07391 0.00577 -0.06781 2.99782 D12 0.85126 0.00065 -0.12666 0.01597 -0.11060 0.74066 D13 0.55698 0.00306 -0.10662 -0.00951 -0.11652 0.44046 D14 -3.01159 0.00024 -0.20294 -0.02381 -0.22736 3.04423 D15 2.15258 0.00600 0.07137 -0.02939 0.04264 2.19522 D16 -1.41599 0.00317 -0.02495 -0.04369 -0.06820 -1.48419 D17 -1.89809 0.00177 -0.03773 -0.01663 -0.05430 -1.95239 D18 0.81652 -0.00106 -0.13405 -0.03094 -0.16514 0.65138 D19 -0.00600 -0.00005 0.10206 -0.01499 0.08736 0.08137 D20 3.10957 0.00011 0.09854 -0.01050 0.08820 -3.08541 D21 -3.13209 -0.00006 0.09014 -0.00983 0.08070 -3.05139 D22 -0.01652 0.00010 0.08662 -0.00535 0.08153 0.06501 D23 0.02840 -0.00102 -0.11654 0.01598 -0.10058 -0.07219 D24 -3.09895 -0.00143 -0.15329 0.01912 -0.13434 3.04990 D25 -3.08420 -0.00140 -0.11329 0.01099 -0.10208 3.09690 D26 0.07164 -0.00181 -0.15004 0.01414 -0.13583 -0.06420 D27 -3.02151 -0.00281 -0.13818 0.01051 -0.12759 3.13409 D28 0.09292 -0.00253 -0.14153 0.01516 -0.12645 -0.03354 D29 -0.06833 0.00018 -0.01365 -0.00301 -0.01686 -0.08519 D30 3.08210 0.00097 0.04351 0.00794 0.05142 3.13352 D31 3.05879 0.00062 0.02338 -0.00614 0.01711 3.07590 D32 -0.07396 0.00141 0.08055 0.00481 0.08539 0.01143 D33 0.08167 0.00153 0.14735 -0.01026 0.13710 0.21877 D34 2.30032 -0.00015 0.19753 -0.01960 0.17806 2.47838 D35 -3.06859 0.00076 0.09112 -0.02098 0.07010 -2.99849 D36 -0.84993 -0.00093 0.14130 -0.03032 0.11106 -0.73888 D37 -3.01508 0.00012 -0.09181 0.00626 -0.08560 -3.10068 D38 -0.94093 -0.00047 -0.09650 0.00542 -0.09104 -1.03197 D39 1.21432 -0.00142 -0.10680 0.00754 -0.09924 1.11508 D40 -2.53484 0.00085 0.06511 0.00742 0.07232 -2.46252 D41 -0.37587 0.00143 0.07158 0.00834 0.07967 -0.29619 D42 1.55156 0.00241 0.09558 0.01085 0.10615 1.65771 D43 0.07168 -0.00205 -0.06278 -0.00901 -0.07149 0.00019 D44 2.23065 -0.00147 -0.05630 -0.00808 -0.06414 2.16652 D45 -2.12511 -0.00048 -0.03230 -0.00557 -0.03766 -2.16277 D46 -1.03762 0.00082 -0.00410 0.00247 -0.00165 -1.03927 D47 1.08747 -0.00012 -0.02530 0.00169 -0.02361 1.06386 D48 -3.12568 0.00061 -0.00626 0.00225 -0.00401 -3.12970 D49 3.11358 0.00133 0.01198 0.00143 0.01341 3.12699 D50 -1.04451 0.00040 -0.00922 0.00066 -0.00855 -1.05306 D51 1.02552 0.00112 0.00982 0.00121 0.01105 1.03657 D52 1.11337 -0.00114 -0.03779 -0.00295 -0.04074 1.07263 D53 -3.04471 -0.00208 -0.05899 -0.00372 -0.06270 -3.10742 D54 -0.97468 -0.00135 -0.03995 -0.00316 -0.04311 -1.01779 Item Value Threshold Converged? Maximum Force 0.010081 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.830626 0.001800 NO RMS Displacement 0.249741 0.001200 NO Predicted change in Energy=-3.763153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097428 0.911551 0.193333 2 6 0 0.232499 1.075141 1.489894 3 6 0 1.351997 0.371167 2.030783 4 6 0 2.189438 -0.429050 1.196453 5 6 0 1.861059 -0.582748 -0.106097 6 6 0 0.617800 -0.042206 -0.668816 7 1 0 0.765302 0.347229 -1.676936 8 1 0 2.491228 -1.181157 -0.753583 9 1 0 3.081483 -0.889737 1.594992 10 8 0 1.549305 0.544842 3.304924 11 6 0 2.642329 -0.110100 4.008127 12 1 0 2.519153 0.191852 5.042064 13 1 0 2.545455 -1.189275 3.911022 14 1 0 3.594971 0.243856 3.619735 15 1 0 -0.316643 1.733492 2.149889 16 6 0 -0.399271 -1.325442 -0.881603 17 8 0 -0.685067 -2.007593 0.050698 18 6 0 -0.885999 -1.475321 -2.294928 19 6 0 -1.845186 -2.640843 -2.498053 20 1 0 -1.376864 -3.587515 -2.228134 21 1 0 -2.743659 -2.522042 -1.891686 22 1 0 -2.143880 -2.692395 -3.545651 23 1 0 -1.339626 -0.517134 -2.576844 24 1 0 0.007257 -1.565500 -2.925783 25 1 0 -0.944482 1.442631 -0.224372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347843 0.000000 3 C 2.401888 1.428781 0.000000 4 C 2.834292 2.485620 1.427501 0.000000 5 C 2.481584 2.819218 2.394859 1.352069 0.000000 6 C 1.471225 2.461086 2.828030 2.469599 1.467832 7 H 2.135573 3.292802 3.753926 3.299566 2.129103 8 H 3.460811 3.902041 3.385299 2.111725 1.083718 9 H 3.913408 3.462441 2.184242 1.080190 2.115982 10 O 3.539520 2.304242 1.300973 2.409126 3.606066 11 C 4.806526 3.681518 2.409661 2.865720 4.214335 12 H 5.556497 4.315890 3.234536 3.909343 5.247538 13 H 5.021903 4.042178 2.719305 2.841404 4.119893 14 H 5.081324 4.066138 2.751711 2.881081 4.191843 15 H 2.133484 1.081932 2.157424 3.444716 3.898311 16 C 2.500147 3.433064 3.798343 3.438494 2.502417 17 O 2.981119 3.523700 3.705248 3.473806 2.921904 18 C 3.537012 4.699018 5.208639 4.768934 3.624086 19 C 4.787246 5.833440 6.309083 5.900812 4.867593 20 H 5.267073 6.176903 6.423100 5.867043 4.900593 21 H 4.810343 5.764748 6.366381 6.184873 5.305904 22 H 5.581792 6.722962 7.259696 6.810868 5.685128 23 H 3.355306 4.641688 5.409634 5.167187 4.043919 24 H 3.984423 5.149944 5.488766 4.800652 3.514686 25 H 1.083525 2.111644 3.392282 3.917064 3.462255 6 7 8 9 10 6 C 0.000000 7 H 1.090745 0.000000 8 H 2.194112 2.483417 0.000000 9 H 3.451502 4.195270 2.439084 0.000000 10 O 4.123462 5.047043 4.509742 2.707296 0.000000 11 C 5.096776 6.004359 4.883020 2.573696 1.455385 12 H 6.023627 6.945870 5.956128 3.656277 2.020610 13 H 5.099660 6.062596 4.664928 2.396048 2.089696 14 H 5.228484 6.006034 4.730203 2.376613 2.091518 15 H 3.459968 4.211523 4.980910 4.328568 2.495748 16 C 1.651183 2.187833 2.896927 4.294066 4.982160 17 O 2.465341 3.260901 3.379158 4.221533 4.700780 18 C 2.638081 2.535823 3.723968 5.587065 6.431960 19 C 4.020612 4.051845 4.896768 6.640139 7.439469 20 H 4.356532 4.513857 4.788214 6.463061 7.500238 21 H 4.352516 4.537801 5.522435 6.982379 7.405408 22 H 4.788169 4.603776 5.618159 7.548523 8.429098 23 H 2.774463 2.446973 4.294257 6.090095 6.638442 24 H 2.790536 2.406820 3.322090 5.508623 6.756713 25 H 2.200681 2.496640 4.355276 4.995841 4.413721 11 12 13 14 15 11 C 0.000000 12 H 1.084146 0.000000 13 H 1.087857 1.785346 0.000000 14 H 1.087961 1.784127 1.800055 0.000000 15 H 3.950620 4.333945 4.453736 4.436236 0.000000 16 C 5.885393 6.775634 5.626651 6.219221 4.307418 17 O 5.507567 6.326004 5.099806 6.010472 4.305585 18 C 7.351288 8.258692 7.097219 7.616949 5.511538 19 C 8.298966 9.161058 7.903228 8.680099 6.563125 20 H 8.193734 9.072946 7.669770 8.578818 6.971676 21 H 8.344706 9.118076 7.963819 8.843313 6.350929 22 H 9.307825 10.188799 8.935950 9.638399 7.440863 23 H 7.706068 8.569749 7.591972 7.957823 5.334212 24 H 7.559161 8.537242 7.302459 7.680448 6.062236 25 H 5.761097 6.426241 6.017315 6.068020 2.473034 16 17 18 19 20 16 C 0.000000 17 O 1.190040 0.000000 18 C 1.502284 2.413638 0.000000 19 C 2.536506 2.871064 1.523069 0.000000 20 H 2.808168 2.857938 2.169509 1.090124 0.000000 21 H 2.819268 2.876684 2.170052 1.090435 1.765378 22 H 3.465455 3.940915 2.151242 1.090567 1.767881 23 H 2.100351 3.090937 1.096986 2.184477 3.090344 24 H 2.097991 3.087749 1.097277 2.184229 2.547753 25 H 2.896798 3.470880 3.578417 4.759795 5.431794 21 22 23 24 25 21 H 0.000000 22 H 1.767585 0.000000 23 H 2.541733 2.513399 0.000000 24 H 3.090609 2.506295 1.742103 0.000000 25 H 4.662146 5.437637 3.087222 4.153587 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.045792 1.594683 -0.101230 2 6 0 1.207767 1.451437 0.372849 3 6 0 1.959034 0.280345 0.047953 4 6 0 1.440859 -0.698410 -0.852766 5 6 0 0.186661 -0.546258 -1.334354 6 6 0 -0.699357 0.533452 -0.882988 7 1 0 -1.296663 0.936199 -1.701978 8 1 0 -0.217653 -1.277135 -2.024857 9 1 0 2.047682 -1.537869 -1.159174 10 8 0 3.131887 0.205251 0.605900 11 6 0 4.015916 -0.929270 0.383414 12 1 0 4.880800 -0.725000 1.004398 13 1 0 3.523558 -1.845104 0.703202 14 1 0 4.302691 -0.972909 -0.665165 15 1 0 1.682897 2.200126 0.992764 16 6 0 -1.813019 -0.159983 0.119663 17 8 0 -1.444661 -0.757700 1.080517 18 6 0 -3.233314 0.075846 -0.309291 19 6 0 -4.270368 -0.537749 0.622244 20 1 0 -4.142842 -1.617863 0.696133 21 1 0 -4.195801 -0.118126 1.625940 22 1 0 -5.271885 -0.335978 0.240682 23 1 0 -3.359145 1.161413 -0.404625 24 1 0 -3.320278 -0.313049 -1.331648 25 1 0 -0.621495 2.480338 0.140031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214018 0.4586056 0.4468440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.6460451525 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999435 0.033593 0.000774 -0.000374 Ang= 3.85 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.991306 -0.131444 -0.003716 -0.004562 Ang= -15.12 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= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1399 254. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1734 343. Error on total polarization charges = 0.01620 SCF Done: E(RB3LYP) = -539.277882623 A.U. after 11 cycles NFock= 11 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 -0.000417400 0.000009372 -0.000102630 2 6 0.000010333 0.000291274 0.000424051 3 6 0.000281881 -0.000342714 0.000454391 4 6 0.000158941 0.000049789 -0.000393841 5 6 -0.000464531 -0.000458447 0.000041419 6 6 0.001061519 0.000242573 0.001006017 7 1 0.000153082 0.000219019 -0.000216256 8 1 0.000202667 0.000267412 -0.000020456 9 1 -0.000036460 0.000234989 0.000070627 10 8 0.000264852 -0.000056972 -0.000411984 11 6 -0.000754597 0.000370353 -0.000200840 12 1 0.000095790 -0.000081357 0.000201714 13 1 0.000171292 -0.000277116 0.000043393 14 1 0.000109599 0.000060493 -0.000063987 15 1 -0.000050538 -0.000068431 -0.000207709 16 6 -0.001398679 0.000602020 0.000048453 17 8 0.000489585 0.000006159 -0.000286037 18 6 0.000321319 -0.001075642 -0.000194170 19 6 -0.000192523 0.000144291 -0.000114730 20 1 -0.000093477 -0.000091316 -0.000013671 21 1 0.000120187 -0.000063606 -0.000006256 22 1 0.000051559 0.000052536 0.000009549 23 1 0.000270211 -0.000200352 0.000045938 24 1 -0.000374944 0.000117648 -0.000055761 25 1 0.000020331 0.000048023 -0.000057224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398679 RMS 0.000356097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001288130 RMS 0.000278629 Search for a local minimum. Step number 98 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 87 DE= 7.66D-05 DEPred=-3.76D-04 R=-2.04D-01 Trust test=-2.04D-01 RLast= 1.19D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 ITU= 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 ITU= -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 ITU= -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89114. Iteration 1 RMS(Cart)= 0.04379722 RMS(Int)= 0.00043120 Iteration 2 RMS(Cart)= 0.00110712 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54705 0.00028 -0.00009 0.00000 -0.00008 2.54697 R2 2.78021 0.00003 -0.00136 0.00000 -0.00136 2.77885 R3 4.72459 0.00074 -0.00216 0.00000 -0.00216 4.72244 R4 2.04756 0.00002 -0.00025 0.00000 -0.00025 2.04731 R5 2.70001 0.00027 0.00070 0.00000 0.00070 2.70071 R6 2.04456 -0.00015 -0.00049 0.00000 -0.00049 2.04407 R7 2.69759 -0.00009 -0.00006 0.00000 -0.00006 2.69753 R8 2.45848 -0.00045 0.00015 0.00000 0.00015 2.45863 R9 2.55504 -0.00028 0.00048 0.00000 0.00048 2.55552 R10 2.04126 -0.00010 -0.00057 0.00000 -0.00057 2.04069 R11 2.77380 -0.00021 -0.00225 0.00000 -0.00225 2.77155 R12 2.04793 -0.00001 0.00006 0.00000 0.00006 2.04799 R13 2.06121 0.00030 0.00055 0.00000 0.00055 2.06176 R14 2.75028 -0.00030 -0.00223 0.00000 -0.00223 2.74805 R15 2.04874 0.00016 0.00038 0.00000 0.00038 2.04912 R16 2.05575 0.00026 0.00113 0.00000 0.00113 2.05688 R17 2.05595 0.00014 0.00034 0.00000 0.00034 2.05629 R18 2.24885 -0.00035 -0.00167 0.00000 -0.00167 2.24718 R19 2.83890 0.00039 0.00030 0.00000 0.00030 2.83921 R20 2.87818 0.00006 0.00081 0.00000 0.00081 2.87899 R21 2.07300 -0.00029 -0.00030 0.00000 -0.00030 2.07270 R22 2.07355 -0.00029 -0.00126 0.00000 -0.00126 2.07229 R23 2.06004 0.00002 0.00045 0.00000 0.00045 2.06048 R24 2.06062 -0.00010 -0.00041 0.00000 -0.00041 2.06021 R25 2.06087 -0.00003 -0.00022 0.00000 -0.00022 2.06065 A1 2.12163 -0.00054 -0.00054 0.00000 -0.00054 2.12108 A2 2.15524 -0.00035 -0.01745 0.00000 -0.01744 2.13781 A3 2.09753 0.00026 0.00211 0.00000 0.00211 2.09963 A4 0.68677 0.00113 0.00584 0.00000 0.00583 0.69259 A5 2.06222 0.00031 -0.00200 0.00000 -0.00200 2.06023 A6 1.75018 -0.00032 0.00525 0.00000 0.00525 1.75543 A7 2.08996 0.00009 -0.00238 0.00000 -0.00238 2.08759 A8 2.13698 -0.00022 0.00006 0.00000 0.00006 2.13704 A9 2.05620 0.00012 0.00235 0.00000 0.00235 2.05855 A10 2.11133 0.00006 0.00004 0.00000 0.00004 2.11137 A11 2.00845 -0.00013 0.00052 0.00000 0.00052 2.00897 A12 2.16310 0.00006 -0.00066 0.00000 -0.00066 2.16244 A13 2.07637 -0.00004 0.00073 0.00000 0.00074 2.07710 A14 2.10354 -0.00014 -0.00310 0.00000 -0.00311 2.10044 A15 2.10311 0.00018 0.00230 0.00000 0.00230 2.10541 A16 2.13315 -0.00005 -0.00344 0.00000 -0.00343 2.12972 A17 2.09108 -0.00004 0.00021 0.00000 0.00021 2.09129 A18 2.05649 0.00010 0.00373 0.00000 0.00373 2.06022 A19 2.01069 0.00049 0.00173 0.00000 0.00174 2.01243 A20 1.95617 -0.00022 0.00270 0.00000 0.00270 1.95887 A21 1.95117 -0.00020 0.00412 0.00000 0.00412 1.95529 A22 2.12590 0.00008 -0.00104 0.00000 -0.00104 2.12487 A23 1.82361 0.00026 0.00229 0.00000 0.00229 1.82591 A24 1.91390 0.00027 -0.00012 0.00000 -0.00012 1.91379 A25 1.91635 -0.00013 0.00121 0.00000 0.00121 1.91756 A26 1.92976 -0.00015 -0.00054 0.00000 -0.00054 1.92922 A27 1.92765 -0.00008 -0.00027 0.00000 -0.00027 1.92738 A28 1.94857 -0.00014 -0.00226 0.00000 -0.00226 1.94631 A29 1.77731 -0.00061 -0.02220 0.00000 -0.02219 1.75512 A30 2.13279 0.00129 0.03163 0.00000 0.03163 2.16442 A31 2.21684 -0.00046 -0.00035 0.00000 -0.00035 2.21649 A32 1.98871 0.00035 0.00010 0.00000 0.00010 1.98882 A33 1.86357 -0.00023 -0.00107 0.00000 -0.00107 1.86250 A34 1.86015 0.00007 0.00300 0.00000 0.00300 1.86315 A35 1.95382 -0.00009 0.00007 0.00000 0.00007 1.95388 A36 1.95315 -0.00008 0.00000 0.00000 0.00000 1.95316 A37 1.83451 -0.00005 -0.00221 0.00000 -0.00221 1.83230 A38 1.94010 0.00022 0.00069 0.00000 0.00069 1.94080 A39 1.94054 -0.00002 0.00035 0.00000 0.00035 1.94088 A40 1.91428 -0.00013 -0.00142 0.00000 -0.00142 1.91286 A41 1.88694 -0.00010 -0.00041 0.00000 -0.00041 1.88653 A42 1.89069 -0.00003 0.00029 0.00000 0.00029 1.89097 A43 1.88983 0.00006 0.00052 0.00000 0.00052 1.89035 D1 0.06681 -0.00036 0.00044 0.00000 0.00044 0.06725 D2 -3.08404 -0.00039 0.00565 0.00000 0.00565 -3.07839 D3 0.88739 0.00076 0.00325 0.00000 0.00326 0.89065 D4 -2.26346 0.00073 0.00845 0.00000 0.00846 -2.25500 D5 -3.14063 0.00009 -0.00705 0.00000 -0.00704 3.13551 D6 -0.00829 0.00006 -0.00184 0.00000 -0.00184 -0.01014 D7 -0.20834 0.00027 -0.01432 0.00000 -0.01432 -0.22265 D8 -2.46550 0.00032 -0.02442 0.00000 -0.02442 -2.48991 D9 -2.05470 -0.00009 0.01122 0.00000 0.01122 -2.04348 D10 1.97133 -0.00004 0.00112 0.00000 0.00112 1.97245 D11 2.99782 -0.00017 -0.00715 0.00000 -0.00714 2.99067 D12 0.74066 -0.00012 -0.01724 0.00000 -0.01724 0.72341 D13 0.44046 -0.00024 0.00636 0.00000 0.00635 0.44681 D14 3.04423 -0.00018 0.01707 0.00000 0.01707 3.06130 D15 2.19522 -0.00023 0.02725 0.00000 0.02725 2.22247 D16 -1.48419 -0.00017 0.03796 0.00000 0.03797 -1.44622 D17 -1.95239 0.00007 0.01390 0.00000 0.01389 -1.93850 D18 0.65138 0.00014 0.02461 0.00000 0.02461 0.67599 D19 0.08137 0.00022 0.01546 0.00000 0.01546 0.09683 D20 -3.08541 0.00010 0.01150 0.00000 0.01150 -3.07391 D21 -3.05139 0.00025 0.01050 0.00000 0.01050 -3.04089 D22 0.06501 0.00013 0.00654 0.00000 0.00654 0.07155 D23 -0.07219 -0.00008 -0.01692 0.00000 -0.01692 -0.08910 D24 3.04990 -0.00017 -0.02043 0.00000 -0.02044 3.02947 D25 3.09690 0.00006 -0.01262 0.00000 -0.01261 3.08429 D26 -0.06420 -0.00003 -0.01613 0.00000 -0.01613 -0.08033 D27 3.13409 0.00006 -0.01263 0.00000 -0.01263 3.12146 D28 -0.03354 -0.00007 -0.01671 0.00000 -0.01671 -0.05025 D29 -0.08519 0.00004 0.00254 0.00000 0.00254 -0.08265 D30 3.13352 -0.00020 -0.00605 0.00000 -0.00605 3.12748 D31 3.07590 0.00014 0.00613 0.00000 0.00613 3.08203 D32 0.01143 -0.00010 -0.00246 0.00000 -0.00246 0.00897 D33 0.21877 -0.00006 0.01253 0.00000 0.01253 0.23131 D34 2.47838 -0.00012 0.02192 0.00000 0.02192 2.50030 D35 -2.99849 0.00017 0.02083 0.00000 0.02083 -2.97765 D36 -0.73888 0.00011 0.03022 0.00000 0.03022 -0.70866 D37 -3.10068 0.00002 -0.00766 0.00000 -0.00766 -3.10833 D38 -1.03197 0.00011 -0.00709 0.00000 -0.00709 -1.03907 D39 1.11508 0.00003 -0.00920 0.00000 -0.00920 1.10588 D40 -2.46252 0.00006 -0.00492 0.00000 -0.00491 -2.46744 D41 -0.29619 0.00001 -0.00556 0.00000 -0.00555 -0.30174 D42 1.65771 -0.00012 -0.00721 0.00000 -0.00720 1.65051 D43 0.00019 0.00033 0.00632 0.00000 0.00631 0.00650 D44 2.16652 0.00027 0.00568 0.00000 0.00568 2.17219 D45 -2.16277 0.00014 0.00403 0.00000 0.00403 -2.15875 D46 -1.03927 -0.00014 -0.00228 0.00000 -0.00228 -1.04155 D47 1.06386 -0.00014 -0.00209 0.00000 -0.00209 1.06177 D48 -3.12970 -0.00016 -0.00215 0.00000 -0.00215 -3.13185 D49 3.12699 -0.00003 -0.00100 0.00000 -0.00100 3.12599 D50 -1.05306 -0.00003 -0.00081 0.00000 -0.00081 -1.05387 D51 1.03657 -0.00005 -0.00087 0.00000 -0.00087 1.03570 D52 1.07263 0.00015 0.00176 0.00000 0.00176 1.07439 D53 -3.10742 0.00016 0.00195 0.00000 0.00195 -3.10547 D54 -1.01779 0.00013 0.00189 0.00000 0.00189 -1.01590 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.149695 0.001800 NO RMS Displacement 0.044440 0.001200 NO Predicted change in Energy=-5.315988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092144 0.951156 0.188768 2 6 0 0.236828 1.098438 1.487478 3 6 0 1.349928 0.377474 2.020107 4 6 0 2.191000 -0.405725 1.173422 5 6 0 1.862126 -0.544045 -0.130986 6 6 0 0.615982 -0.000078 -0.680767 7 1 0 0.749145 0.385740 -1.692585 8 1 0 2.498345 -1.124848 -0.788562 9 1 0 3.087441 -0.862076 1.566222 10 8 0 1.541304 0.523290 3.298719 11 6 0 2.617288 -0.164217 3.994641 12 1 0 2.499801 0.124428 5.033243 13 1 0 2.497719 -1.240151 3.881491 14 1 0 3.579075 0.172726 3.613219 15 1 0 -0.310433 1.751013 2.154312 16 6 0 -0.409113 -1.290305 -0.869728 17 8 0 -0.706674 -1.940061 0.080731 18 6 0 -0.871525 -1.493703 -2.284697 19 6 0 -1.827985 -2.666483 -2.460244 20 1 0 -1.364683 -3.603134 -2.148918 21 1 0 -2.735791 -2.526264 -1.873047 22 1 0 -2.109325 -2.755057 -3.510047 23 1 0 -1.319991 -0.546806 -2.609180 24 1 0 0.030062 -1.605550 -2.898849 25 1 0 -0.937208 1.487945 -0.225312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347799 0.000000 3 C 2.400518 1.429152 0.000000 4 C 2.832563 2.485946 1.427472 0.000000 5 C 2.481339 2.821130 2.395568 1.352321 0.000000 6 C 1.470504 2.460037 2.824171 2.466424 1.466640 7 H 2.137043 3.298971 3.760996 3.304446 2.131155 8 H 3.460578 3.903565 3.385920 2.112104 1.083749 9 H 3.910877 3.460609 2.182074 1.079887 2.117323 10 O 3.538788 2.305005 1.301052 2.408747 3.606246 11 C 4.803098 3.680592 2.407990 2.863446 4.211334 12 H 5.556132 4.317661 3.235001 3.908278 5.246213 13 H 5.014521 4.038802 2.720089 2.850260 4.121712 14 H 5.080420 4.067718 2.747548 2.866002 4.180998 15 H 2.133257 1.081673 2.159033 3.445407 3.899987 16 C 2.499006 3.417565 3.771851 3.423088 2.502233 17 O 2.957779 3.478736 3.655374 3.456107 2.931283 18 C 3.564099 4.709240 5.193024 4.745665 3.607377 19 C 4.808089 5.832888 6.279996 5.870843 4.852536 20 H 5.275006 6.155728 6.371430 5.822736 4.882865 21 H 4.830363 5.767847 6.346767 6.168544 5.301397 22 H 5.611263 6.732690 7.236144 6.778424 5.663837 23 H 3.402942 4.681145 5.423381 5.162852 4.033277 24 H 4.010618 5.156953 5.465396 4.763678 3.484869 25 H 1.083392 2.112754 3.392057 3.915116 3.460370 6 7 8 9 10 6 C 0.000000 7 H 1.091038 0.000000 8 H 2.195454 2.481700 0.000000 9 H 3.449654 4.200536 2.441535 0.000000 10 O 4.119035 5.055646 4.509785 2.703947 0.000000 11 C 5.088379 6.011402 4.880163 2.570072 1.454206 12 H 6.017822 6.954844 5.954336 3.652225 2.021480 13 H 5.088507 6.063939 4.671476 2.418922 2.089037 14 H 5.219970 6.017095 4.714589 2.345787 2.091487 15 H 3.458647 4.217261 4.982000 4.326620 2.499181 16 C 1.658678 2.197222 2.913293 4.282887 4.946636 17 O 2.468366 3.267018 3.419414 4.214742 4.634323 18 C 2.648808 2.551367 3.705468 5.558952 6.408162 19 C 4.031033 4.067796 4.887564 6.605280 7.395432 20 H 4.365835 4.537358 4.787009 6.413819 7.426230 21 H 4.363202 4.545010 5.525962 6.964778 7.371601 22 H 4.798128 4.619375 5.594165 7.507214 8.392493 23 H 2.786697 2.447674 4.269481 6.079378 6.650969 24 H 2.800130 2.436676 3.282804 5.462342 6.725003 25 H 2.198648 2.492295 4.352811 4.992995 4.415018 11 12 13 14 15 11 C 0.000000 12 H 1.084350 0.000000 13 H 1.088455 1.785669 0.000000 14 H 1.088140 1.784274 1.799312 0.000000 15 H 3.953033 4.339522 4.451509 4.443836 0.000000 16 C 5.838601 6.731145 5.570122 6.175995 4.290008 17 O 5.433326 6.250678 5.020337 5.942220 4.252149 18 C 7.305438 8.218056 7.031213 7.574314 5.527007 19 C 8.227230 9.092374 7.807928 8.613034 6.565924 20 H 8.088607 8.967296 7.541066 8.479392 6.949541 21 H 8.286404 9.062806 7.884061 8.789835 6.355870 22 H 9.239787 10.125378 8.840510 9.574483 7.458260 23 H 7.697986 8.570181 7.562040 7.952158 5.384240 24 H 7.502758 8.485901 7.224670 7.626584 6.075927 25 H 5.759522 6.428423 6.008915 6.071321 2.474805 16 17 18 19 20 16 C 0.000000 17 O 1.189157 0.000000 18 C 1.502443 2.412812 0.000000 19 C 2.537086 2.870815 1.523498 0.000000 20 H 2.810448 2.858343 2.170562 1.090361 0.000000 21 H 2.819162 2.877186 2.170513 1.090217 1.765132 22 H 3.465184 3.940220 2.150499 1.090451 1.768161 23 H 2.099568 3.090783 1.096825 2.184781 3.091112 24 H 2.099902 3.087487 1.096609 2.184100 2.549127 25 H 2.900488 3.449352 3.624308 4.800799 5.459128 21 22 23 24 25 21 H 0.000000 22 H 1.767646 0.000000 23 H 2.542565 2.512167 0.000000 24 H 3.090296 2.504377 1.739968 0.000000 25 H 4.697213 5.492396 3.157461 4.201562 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036623 1.622990 -0.019019 2 6 0 1.213073 1.436925 0.450236 3 6 0 1.949116 0.276370 0.058028 4 6 0 1.428461 -0.629915 -0.914208 5 6 0 0.177308 -0.434847 -1.388903 6 6 0 -0.698850 0.617147 -0.862888 7 1 0 -1.308308 1.071442 -1.645538 8 1 0 -0.226234 -1.107189 -2.136983 9 1 0 2.034544 -1.445659 -1.279420 10 8 0 3.113587 0.144167 0.623065 11 6 0 3.972639 -0.996390 0.347607 12 1 0 4.839945 -0.844903 0.980572 13 1 0 3.457939 -1.916289 0.618905 14 1 0 4.262993 -0.995933 -0.701078 15 1 0 1.692748 2.139670 1.118127 16 6 0 -1.798794 -0.143632 0.118208 17 8 0 -1.409832 -0.767310 1.052997 18 6 0 -3.226843 0.059323 -0.302292 19 6 0 -4.242003 -0.622276 0.606508 20 1 0 -4.079994 -1.700008 0.640165 21 1 0 -4.179559 -0.238589 1.625065 22 1 0 -5.249551 -0.438199 0.232281 23 1 0 -3.388461 1.142768 -0.357522 24 1 0 -3.304265 -0.292040 -1.338198 25 1 0 -0.606750 2.495900 0.275469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3657720 0.4634971 0.4517447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.3722970494 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003842 0.000084 -0.000041 Ang= 0.44 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999557 -0.029752 -0.000690 0.000333 Ang= -3.41 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= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1903 110. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1909 129. Error on total polarization charges = 0.01662 SCF Done: E(RB3LYP) = -539.277957782 A.U. after 6 cycles NFock= 6 Conv=0.89D-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 -0.000220979 -0.000024584 -0.000110448 2 6 0.000268706 -0.000043389 0.000209506 3 6 -0.000020983 0.000103832 0.000150227 4 6 0.000034128 0.000002363 -0.000032680 5 6 0.000199509 0.000094450 0.000152398 6 6 -0.000156900 0.000057125 -0.000016212 7 1 -0.000066177 -0.000040754 0.000021917 8 1 -0.000069101 -0.000066612 -0.000012984 9 1 -0.000061320 -0.000068626 0.000024145 10 8 -0.000064783 -0.000068572 -0.000229604 11 6 -0.000016481 0.000004489 -0.000057715 12 1 0.000009159 -0.000019109 0.000005088 13 1 0.000037829 0.000056695 0.000027826 14 1 0.000043015 0.000030290 0.000009997 15 1 0.000001754 -0.000020662 0.000021866 16 6 0.000059926 -0.000076878 -0.000155589 17 8 0.000053822 -0.000052295 0.000066226 18 6 -0.000219526 -0.000011566 0.000050222 19 6 0.000140194 0.000056556 0.000036240 20 1 -0.000001594 0.000028030 -0.000053763 21 1 -0.000031369 0.000001913 0.000018417 22 1 0.000009280 0.000016030 -0.000028310 23 1 -0.000008806 -0.000045689 -0.000040469 24 1 0.000107979 0.000033721 -0.000018334 25 1 -0.000027284 0.000053241 -0.000037967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268706 RMS 0.000086598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229971 RMS 0.000072920 Search for a local minimum. Step number 99 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 87 98 99 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 ITU= 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 1 ITU= 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 ITU= 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00104 0.00151 0.00392 0.00707 Eigenvalues --- 0.00777 0.01024 0.01458 0.01511 0.01653 Eigenvalues --- 0.01761 0.02075 0.02229 0.02862 0.03063 Eigenvalues --- 0.03793 0.04702 0.04777 0.05128 0.05345 Eigenvalues --- 0.05748 0.06733 0.08428 0.09792 0.10055 Eigenvalues --- 0.10306 0.10835 0.11181 0.12679 0.13920 Eigenvalues --- 0.15623 0.15900 0.15972 0.16166 0.16486 Eigenvalues --- 0.16584 0.17111 0.17541 0.18731 0.21711 Eigenvalues --- 0.21852 0.24309 0.25774 0.29484 0.31405 Eigenvalues --- 0.32398 0.32721 0.33653 0.34129 0.34455 Eigenvalues --- 0.34606 0.34817 0.34968 0.35124 0.35304 Eigenvalues --- 0.35556 0.35610 0.35829 0.36134 0.38538 Eigenvalues --- 0.39473 0.40346 0.41779 0.43889 0.48795 Eigenvalues --- 0.51004 0.53274 0.84243 1.15841 Eigenvalue 1 is 1.42D-05 Eigenvector: D8 D34 R3 D14 D27 1 0.27154 -0.26968 0.25503 0.24917 0.23517 A2 D36 D26 D25 D22 1 0.22495 -0.19007 0.18006 0.17864 -0.17098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 RFO step: Lambda=-2.44542625D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47853 0.52147 Iteration 1 RMS(Cart)= 0.31176120 RMS(Int)= 0.01328896 Iteration 2 RMS(Cart)= 0.03657015 RMS(Int)= 0.00195759 Iteration 3 RMS(Cart)= 0.00048104 RMS(Int)= 0.00193921 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00193921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54697 0.00018 0.00004 -0.00899 -0.01012 2.53685 R2 2.77885 -0.00009 0.00071 -0.01619 -0.01660 2.76224 R3 4.72244 0.00007 0.00112 0.21203 0.21315 4.93559 R4 2.04731 0.00006 0.00013 0.00533 0.00546 2.05278 R5 2.70071 -0.00014 -0.00037 0.00489 0.00447 2.70518 R6 2.04407 -0.00000 0.00026 -0.00986 -0.00960 2.03446 R7 2.69753 -0.00001 0.00003 0.01360 0.01471 2.71224 R8 2.45863 -0.00022 -0.00008 -0.01716 -0.01724 2.44140 R9 2.55552 -0.00000 -0.00025 -0.00744 -0.00653 2.54899 R10 2.04069 -0.00001 0.00030 -0.00435 -0.00405 2.03664 R11 2.77155 0.00020 0.00117 0.01415 0.01544 2.78699 R12 2.04799 0.00001 -0.00003 0.00713 0.00710 2.05509 R13 2.06176 -0.00004 -0.00029 0.02829 0.02800 2.08976 R14 2.74805 -0.00000 0.00116 -0.02957 -0.02840 2.71965 R15 2.04912 0.00000 -0.00020 0.00788 0.00768 2.05680 R16 2.05688 -0.00006 -0.00059 0.01480 0.01421 2.07110 R17 2.05629 0.00004 -0.00018 0.01033 0.01015 2.06644 R18 2.24718 0.00007 0.00087 -0.00306 -0.00219 2.24499 R19 2.83921 0.00002 -0.00016 -0.00204 -0.00220 2.83701 R20 2.87899 -0.00015 -0.00042 0.00201 0.00159 2.88058 R21 2.07270 -0.00003 0.00016 -0.00164 -0.00148 2.07122 R22 2.07229 0.00010 0.00066 -0.00359 -0.00293 2.06936 R23 2.06048 -0.00005 -0.00023 -0.00055 -0.00078 2.05970 R24 2.06021 0.00004 0.00021 0.00246 0.00268 2.06289 R25 2.06065 0.00002 0.00011 -0.00170 -0.00159 2.05906 A1 2.12108 0.00002 0.00028 0.04759 0.05138 2.17246 A2 2.13781 0.00012 0.00909 0.18311 0.18281 2.32061 A3 2.09963 -0.00000 -0.00110 -0.02313 -0.02932 2.07032 A4 0.69259 -0.00021 -0.00304 -0.07289 -0.06577 0.62683 A5 2.06023 -0.00002 0.00104 -0.01791 -0.02035 2.03988 A6 1.75543 0.00003 -0.00274 -0.03786 -0.04266 1.71276 A7 2.08759 0.00002 0.00124 -0.02339 -0.02634 2.06124 A8 2.13704 0.00001 -0.00003 0.00990 0.01196 2.14900 A9 2.05855 -0.00003 -0.00122 0.01351 0.01439 2.07294 A10 2.11137 0.00003 -0.00002 0.00749 0.00520 2.11657 A11 2.00897 -0.00009 -0.00027 -0.02676 -0.02651 1.98246 A12 2.16244 0.00007 0.00034 0.01777 0.01859 2.18103 A13 2.07710 -0.00002 -0.00038 0.00387 0.00298 2.08008 A14 2.10044 0.00000 0.00162 -0.01463 -0.01274 2.08770 A15 2.10541 0.00002 -0.00120 0.01080 0.00985 2.11526 A16 2.12972 0.00005 0.00179 0.01100 0.01059 2.14031 A17 2.09129 0.00001 -0.00011 -0.00530 -0.00526 2.08604 A18 2.06022 -0.00006 -0.00195 -0.00158 -0.00338 2.05684 A19 2.01243 -0.00008 -0.00091 -0.01309 -0.02052 1.99191 A20 1.95887 0.00007 -0.00141 -0.03637 -0.03844 1.92042 A21 1.95529 0.00003 -0.00215 -0.02609 -0.02850 1.92679 A22 2.12487 0.00012 0.00054 0.03098 0.03152 2.15639 A23 1.82591 -0.00001 -0.00120 0.03386 0.03246 1.85836 A24 1.91379 0.00005 0.00006 0.03535 0.03522 1.94901 A25 1.91756 0.00002 -0.00063 -0.01898 -0.01957 1.89799 A26 1.92922 -0.00003 0.00028 -0.02963 -0.02981 1.89941 A27 1.92738 -0.00002 0.00014 -0.01242 -0.01223 1.91516 A28 1.94631 -0.00000 0.00118 -0.00555 -0.00434 1.94197 A29 1.75512 0.00010 0.01157 0.00211 0.01132 1.76644 A30 2.16442 -0.00023 -0.01650 0.08712 0.06817 2.23259 A31 2.21649 0.00013 0.00018 -0.01781 -0.02136 2.19513 A32 1.98882 0.00013 -0.00005 0.02654 0.02561 2.01443 A33 1.86250 0.00000 0.00056 0.00372 0.00474 1.86724 A34 1.86315 -0.00009 -0.00157 0.03285 0.02994 1.89309 A35 1.95388 -0.00007 -0.00004 -0.02857 -0.02853 1.92536 A36 1.95316 0.00001 -0.00000 0.02222 0.02070 1.97385 A37 1.83230 0.00001 0.00115 -0.06202 -0.06079 1.77151 A38 1.94080 0.00002 -0.00036 -0.01552 -0.01603 1.92476 A39 1.94088 0.00000 -0.00018 0.02363 0.02357 1.96445 A40 1.91286 -0.00004 0.00074 -0.03049 -0.02984 1.88302 A41 1.88653 0.00001 0.00021 0.00748 0.00775 1.89428 A42 1.89097 -0.00000 -0.00015 0.01540 0.01487 1.90584 A43 1.89035 0.00001 -0.00027 0.00029 0.00021 1.89055 D1 0.06725 0.00005 -0.00023 -0.03337 -0.03347 0.03378 D2 -3.07839 0.00004 -0.00294 -0.02713 -0.02971 -3.10811 D3 0.89065 -0.00017 -0.00170 -0.06226 -0.06575 0.82490 D4 -2.25500 -0.00017 -0.00441 -0.05602 -0.06199 -2.31699 D5 3.13551 0.00004 0.00367 0.07278 0.07620 -3.07148 D6 -0.01014 0.00003 0.00096 0.07901 0.07996 0.06982 D7 -0.22265 0.00002 0.00747 0.13283 0.13972 -0.08293 D8 -2.48991 -0.00001 0.01273 0.21750 0.22993 -2.25998 D9 -2.04348 -0.00009 -0.00585 -0.08460 -0.08977 -2.13324 D10 1.97245 -0.00012 -0.00058 0.00007 0.00045 1.97290 D11 2.99067 0.00004 0.00373 0.02929 0.03223 3.02290 D12 0.72341 0.00000 0.00899 0.11396 0.12244 0.84586 D13 0.44681 0.00008 -0.00331 0.10848 0.10772 0.55453 D14 3.06130 0.00014 -0.00890 0.21057 0.20677 -3.01511 D15 2.22247 -0.00011 -0.01421 -0.04493 -0.06437 2.15810 D16 -1.44622 -0.00005 -0.01980 0.05717 0.03468 -1.41154 D17 -1.93850 -0.00006 -0.00724 0.01278 0.00439 -1.93412 D18 0.67599 -0.00001 -0.01284 0.11488 0.10344 0.77943 D19 0.09683 -0.00007 -0.00806 -0.07874 -0.08790 0.00893 D20 -3.07391 -0.00005 -0.00600 -0.13381 -0.13953 3.06974 D21 -3.04089 -0.00007 -0.00548 -0.08470 -0.09149 -3.13238 D22 0.07155 -0.00004 -0.00341 -0.13976 -0.14312 -0.07157 D23 -0.08910 0.00005 0.00882 0.08603 0.09494 0.00584 D24 3.02947 0.00009 0.01066 0.08829 0.09968 3.12914 D25 3.08429 0.00003 0.00658 0.14689 0.15350 -3.04539 D26 -0.08033 0.00007 0.00841 0.14915 0.15824 0.07791 D27 3.12146 0.00011 0.00659 0.19719 0.20336 -2.95837 D28 -0.05025 0.00013 0.00871 0.14009 0.14921 0.09897 D29 -0.08265 0.00001 -0.00133 0.02016 0.02036 -0.06229 D30 3.12748 0.00005 0.00315 -0.05187 -0.04745 3.08003 D31 3.08203 -0.00003 -0.00320 0.01823 0.01586 3.09789 D32 0.00897 0.00001 0.00128 -0.05379 -0.05195 -0.04297 D33 0.23131 -0.00005 -0.00654 -0.12899 -0.13446 0.09685 D34 2.50030 0.00000 -0.01143 -0.21850 -0.22980 2.27050 D35 -2.97765 -0.00009 -0.01086 -0.05835 -0.06781 -3.04546 D36 -0.70866 -0.00004 -0.01576 -0.14785 -0.16315 -0.87181 D37 -3.10833 0.00001 0.00399 0.05124 0.05481 -3.05353 D38 -1.03907 -0.00000 0.00370 0.05251 0.05661 -0.98246 D39 1.10588 0.00004 0.00480 0.05643 0.06125 1.16713 D40 -2.46744 -0.00001 0.00256 -0.03259 -0.02902 -2.49646 D41 -0.30174 -0.00000 0.00289 -0.04880 -0.04506 -0.34680 D42 1.65051 -0.00004 0.00375 -0.10294 -0.09891 1.55160 D43 0.00650 0.00001 -0.00329 0.11661 0.11290 0.11940 D44 2.17219 0.00001 -0.00296 0.10040 0.09687 2.26906 D45 -2.15875 -0.00002 -0.00210 0.04626 0.04302 -2.11573 D46 -1.04155 0.00000 0.00119 -0.10788 -0.10688 -1.14844 D47 1.06177 0.00003 0.00109 -0.09288 -0.09206 0.96971 D48 -3.13185 0.00002 0.00112 -0.09742 -0.09676 3.05458 D49 3.12599 -0.00005 0.00052 -0.11063 -0.10984 3.01615 D50 -1.05387 -0.00002 0.00042 -0.09563 -0.09502 -1.14889 D51 1.03570 -0.00003 0.00045 -0.10017 -0.09972 0.93598 D52 1.07439 -0.00002 -0.00092 -0.02790 -0.02854 1.04585 D53 -3.10547 0.00001 -0.00102 -0.01290 -0.01372 -3.11919 D54 -1.01590 -0.00000 -0.00099 -0.01744 -0.01842 -1.03432 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.911831 0.001800 NO RMS Displacement 0.313655 0.001200 NO Predicted change in Energy=-2.342984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157369 0.804334 0.401477 2 6 0 0.225206 1.031243 1.668086 3 6 0 1.344427 0.297434 2.176132 4 6 0 2.049471 -0.647381 1.357473 5 6 0 1.650843 -0.839828 0.083308 6 6 0 0.465937 -0.173430 -0.488513 7 1 0 0.719408 0.301230 -1.454621 8 1 0 2.215817 -1.510993 -0.559353 9 1 0 2.895773 -1.176857 1.763628 10 8 0 1.689491 0.643301 3.372123 11 6 0 2.906316 0.208750 4.005943 12 1 0 2.873774 0.584455 5.026935 13 1 0 2.980239 -0.884384 4.033486 14 1 0 3.755291 0.650491 3.476910 15 1 0 -0.268848 1.736177 2.314638 16 6 0 -0.577537 -1.380364 -0.966755 17 8 0 -0.964797 -2.114362 -0.116686 18 6 0 -0.864424 -1.508755 -2.434764 19 6 0 -1.861357 -2.597820 -2.813797 20 1 0 -1.450674 -3.581574 -2.586756 21 1 0 -2.815307 -2.491605 -2.293835 22 1 0 -2.045339 -2.524964 -3.885288 23 1 0 -1.220490 -0.530692 -2.778150 24 1 0 0.088136 -1.593898 -2.968183 25 1 0 -0.962816 1.403196 -0.014011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342442 0.000000 3 C 2.379442 1.431518 0.000000 4 C 2.809190 2.498440 1.435258 0.000000 5 C 2.464576 2.836348 2.401493 1.348865 0.000000 6 C 1.461717 2.481957 2.844959 2.477877 1.474811 7 H 2.113516 3.244758 3.684160 3.252200 2.129509 8 H 3.451948 3.922624 3.393023 2.108962 1.087506 9 H 3.886161 3.466520 2.179534 1.077744 2.118233 10 O 3.501652 2.279994 1.291932 2.419558 3.607973 11 C 4.767920 3.651084 2.407398 2.912307 4.250034 12 H 5.534531 4.300744 3.247824 3.957505 5.288061 13 H 5.088010 4.105478 2.742688 2.843157 4.168115 14 H 4.979042 3.984760 2.762052 3.014349 4.262192 15 H 2.130949 1.076591 2.166061 3.460074 3.911502 16 C 2.611801 3.660961 4.048048 3.583361 2.522001 17 O 3.072331 3.807407 4.050468 3.662102 2.916506 18 C 3.727542 4.946945 5.422334 4.859404 3.621424 19 C 4.981588 6.132791 6.599920 6.041381 4.880502 20 H 5.462451 6.495410 6.748659 6.034688 4.926036 21 H 5.019218 6.111628 6.712878 6.356043 5.322186 22 H 5.746739 6.974378 7.496483 6.912259 5.679014 23 H 3.608677 4.929371 5.639992 5.273485 4.065472 24 H 4.143235 5.329648 5.623111 4.842936 3.510309 25 H 1.086283 2.092653 3.367909 3.893547 3.445554 6 7 8 9 10 6 C 0.000000 7 H 1.105855 0.000000 8 H 2.203672 2.514934 0.000000 9 H 3.461662 4.156733 2.443404 0.000000 10 O 4.131422 4.935132 4.513812 2.712075 0.000000 11 C 5.128513 5.882931 4.927091 2.635905 1.439175 12 H 6.065660 6.836086 6.002535 3.708353 2.035778 13 H 5.222609 6.052797 4.697994 2.290182 2.106478 14 H 5.217592 5.801600 4.830467 2.648265 2.068468 15 H 3.470470 4.152473 4.997749 4.336381 2.479465 16 C 1.665606 2.178954 2.825928 4.422701 5.297216 17 O 2.439769 3.234455 3.267463 4.395281 5.178971 18 C 2.709399 2.597161 3.606252 5.645859 6.698788 19 C 4.086675 4.112444 4.784042 6.752943 7.834475 20 H 4.437507 4.589897 4.673417 6.603038 7.951003 21 H 4.404507 4.582403 5.411306 7.127973 7.888214 22 H 4.834697 4.641049 5.499766 7.625105 8.755391 23 H 2.866027 2.491391 4.206217 6.163513 6.904499 24 H 2.882573 2.506169 3.215021 5.517860 6.911503 25 H 2.179963 2.473776 4.346677 4.970451 4.367846 11 12 13 14 15 11 C 0.000000 12 H 1.088411 0.000000 13 H 1.095977 1.776447 0.000000 14 H 1.093513 1.784380 1.807298 0.000000 15 H 3.908351 4.308026 4.514238 4.327040 0.000000 16 C 6.276164 7.190019 6.156799 6.530231 4.536039 17 O 6.113790 6.962405 5.856627 6.545042 4.606770 18 C 7.658394 8.604220 7.550465 7.807175 5.782829 19 C 8.781594 9.696670 8.559334 9.037215 6.900758 20 H 8.764337 9.696646 8.410436 9.043257 7.327950 21 H 8.928386 9.768390 8.729633 9.292309 6.752526 22 H 9.708944 10.643959 9.521287 9.896099 7.729962 23 H 7.975037 8.884025 8.010594 8.079564 5.655157 24 H 7.734992 8.742249 7.608616 7.747549 6.255001 25 H 5.705866 6.387558 6.096141 5.917231 2.452565 16 17 18 19 20 16 C 0.000000 17 O 1.187998 0.000000 18 C 1.501279 2.397982 0.000000 19 C 2.557725 2.883047 1.524338 0.000000 20 H 2.869164 2.913767 2.159485 1.089946 0.000000 21 H 2.829065 2.882130 2.189018 1.091633 1.770892 22 H 3.461558 3.941893 2.128676 1.089610 1.776580 23 H 2.101543 3.107536 1.096040 2.164486 3.065534 24 H 2.120008 3.083923 1.095060 2.198231 2.542495 25 H 2.967215 3.519056 3.788031 4.965310 5.630716 21 22 23 24 25 21 H 0.000000 22 H 1.768243 0.000000 23 H 2.573554 2.425541 0.000000 24 H 3.112973 2.501935 1.696769 0.000000 25 H 4.878400 5.620416 3.383309 4.337535 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 0.079992 1.480285 -0.322413 2 6 0 1.353878 1.466022 0.100865 3 6 0 2.060126 0.221186 0.071898 4 6 0 1.434636 -0.979320 -0.405086 5 6 0 0.158776 -0.928079 -0.839818 6 6 0 -0.654430 0.300607 -0.775845 7 1 0 -1.126621 0.501708 -1.755390 8 1 0 -0.301830 -1.821036 -1.255919 9 1 0 1.994962 -1.899717 -0.425990 10 8 0 3.300889 0.322613 0.417306 11 6 0 4.260216 -0.738282 0.257885 12 1 0 5.183747 -0.390976 0.717350 13 1 0 3.936934 -1.655540 0.763150 14 1 0 4.420824 -0.909306 -0.810162 15 1 0 1.864881 2.343484 0.458613 16 6 0 -1.977543 -0.050240 0.173113 17 8 0 -1.754888 -0.381386 1.292089 18 6 0 -3.328558 -0.020130 -0.480868 19 6 0 -4.508604 -0.302053 0.441963 20 1 0 -4.467044 -1.328742 0.805506 21 1 0 -4.537419 0.369678 1.301968 22 1 0 -5.423750 -0.162220 -0.132670 23 1 0 -3.436890 0.966079 -0.946658 24 1 0 -3.303729 -0.674549 -1.358521 25 1 0 -0.443012 2.431349 -0.366603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8093901 0.4211567 0.4055739 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.6145376967 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.78D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.988061 0.153852 0.004618 0.006558 Ang= 17.72 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= 11856432. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1983. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1907 152. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-15 for 1692 1081. Error on total polarization charges = 0.01678 SCF Done: E(RB3LYP) = -539.272359250 A.U. after 14 cycles NFock= 14 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 -0.015154038 0.009287453 -0.009038475 2 6 0.004751023 -0.014114522 -0.000955015 3 6 -0.000472145 0.004639271 -0.007989632 4 6 -0.003058664 0.003740721 0.006755953 5 6 0.001502594 -0.000059622 -0.006577157 6 6 0.006841179 -0.005236431 -0.012425961 7 1 0.000382391 -0.001013365 0.005909194 8 1 -0.001914173 0.000435286 0.001973988 9 1 0.002571910 -0.000321428 -0.000412018 10 8 -0.001393174 0.001528551 0.008855084 11 6 0.010486286 -0.007643640 0.003433015 12 1 -0.002736951 0.001069951 -0.003071751 13 1 -0.001589584 0.004602852 -0.002049152 14 1 -0.001742765 -0.002324816 0.001051039 15 1 -0.000079208 0.003391136 0.001087606 16 6 0.009571056 0.000747827 0.006325602 17 8 -0.007945470 -0.004579336 0.004681810 18 6 -0.003729502 0.013925939 -0.002528017 19 6 0.004942563 -0.000794432 0.001152420 20 1 -0.001890836 -0.001302475 -0.000872151 21 1 0.001997528 0.001183354 0.000519222 22 1 -0.000717888 -0.002357671 -0.000599420 23 1 -0.002277280 0.002244333 0.001934586 24 1 0.002398434 -0.004998858 0.002238354 25 1 -0.000743287 -0.002050078 0.000600878 ------------------------------------------------------------------- Cartesian Forces: Max 0.015154038 RMS 0.005141473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011218770 RMS 0.003317103 Search for a local minimum. Step number 100 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 100 87 DE= 5.60D-03 DEPred=-2.34D-04 R=-2.39D+01 Trust test=-2.39D+01 RLast= 8.47D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 ITU= -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 1 ITU= 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 0 ITU= -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00070 0.00232 0.00366 0.00565 Eigenvalues --- 0.01185 0.01329 0.01456 0.01612 0.01671 Eigenvalues --- 0.02048 0.02251 0.02367 0.02815 0.03340 Eigenvalues --- 0.03616 0.04100 0.04741 0.05161 0.05330 Eigenvalues --- 0.05933 0.07873 0.09598 0.09981 0.10203 Eigenvalues --- 0.10455 0.11238 0.11454 0.13555 0.13841 Eigenvalues --- 0.15666 0.15747 0.16007 0.16303 0.16535 Eigenvalues --- 0.16715 0.17100 0.17555 0.19011 0.21463 Eigenvalues --- 0.22414 0.24587 0.25783 0.29325 0.31442 Eigenvalues --- 0.32347 0.32719 0.33956 0.34434 0.34610 Eigenvalues --- 0.34850 0.34971 0.35095 0.35280 0.35439 Eigenvalues --- 0.35549 0.35625 0.35957 0.36247 0.38690 Eigenvalues --- 0.39459 0.40043 0.41704 0.43150 0.47773 Eigenvalues --- 0.51386 0.52982 0.83537 1.16880 RFO step: Lambda=-3.85781206D-04 EMin= 2.21543195D-05 Quartic linear search produced a step of -0.98443. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.132 Iteration 1 RMS(Cart)= 0.26117742 RMS(Int)= 0.01170809 Iteration 2 RMS(Cart)= 0.03443313 RMS(Int)= 0.00050266 Iteration 3 RMS(Cart)= 0.00031716 RMS(Int)= 0.00046850 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00046850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53685 0.00463 0.00995 0.00150 0.01171 2.54856 R2 2.76224 0.01104 0.01618 0.00126 0.01766 2.77990 R3 4.93559 -0.01060 -0.21009 -0.00554 -0.21563 4.71995 R4 2.05278 -0.00081 -0.00541 0.00023 -0.00518 2.04760 R5 2.70518 0.00119 -0.00432 -0.00158 -0.00584 2.69933 R6 2.03446 0.00291 0.00939 0.00082 0.01021 2.04467 R7 2.71224 -0.00361 -0.01449 -0.00006 -0.01473 2.69751 R8 2.44140 0.00766 0.01699 0.00014 0.01713 2.45853 R9 2.54899 0.00267 0.00649 -0.00050 0.00573 2.55472 R10 2.03664 0.00203 0.00392 0.00066 0.00458 2.04122 R11 2.78699 -0.00200 -0.01547 0.00268 -0.01289 2.77410 R12 2.05509 -0.00243 -0.00698 -0.00020 -0.00718 2.04791 R13 2.08976 -0.00551 -0.02750 -0.00126 -0.02875 2.06101 R14 2.71965 0.00479 0.02769 0.00291 0.03060 2.75025 R15 2.05680 -0.00244 -0.00751 -0.00039 -0.00790 2.04889 R16 2.07110 -0.00473 -0.01386 -0.00195 -0.01581 2.05529 R17 2.06644 -0.00280 -0.00996 -0.00054 -0.01049 2.05595 R18 2.24499 0.00877 0.00196 0.00218 0.00413 2.24913 R19 2.83701 -0.00261 0.00220 -0.00009 0.00211 2.83911 R20 2.88058 -0.00056 -0.00147 -0.00047 -0.00194 2.87864 R21 2.07122 0.00215 0.00142 0.00027 0.00169 2.07290 R22 2.06936 0.00138 0.00273 0.00206 0.00479 2.07415 R23 2.05970 0.00026 0.00083 -0.00065 0.00017 2.05987 R24 2.06289 -0.00137 -0.00268 0.00049 -0.00220 2.06069 R25 2.05906 0.00056 0.00154 0.00025 0.00179 2.06085 A1 2.17246 -0.00676 -0.05064 -0.00077 -0.05202 2.12043 A2 2.32061 -0.00688 -0.18207 0.01850 -0.16175 2.15886 A3 2.07032 0.00488 0.02911 -0.00221 0.02767 2.09799 A4 0.62683 0.00464 0.06546 -0.00138 0.06138 0.68820 A5 2.03988 0.00189 0.01979 0.00271 0.02323 2.06310 A6 1.71276 0.00033 0.04263 -0.00799 0.03480 1.74756 A7 2.06124 0.00348 0.02564 0.00295 0.02982 2.09106 A8 2.14900 -0.00175 -0.01177 -0.00021 -0.01260 2.13640 A9 2.07294 -0.00173 -0.01387 -0.00275 -0.01726 2.05568 A10 2.11657 -0.00028 -0.00512 -0.00064 -0.00516 2.11141 A11 1.98246 0.00857 0.02616 -0.00000 0.02567 2.00813 A12 2.18103 -0.00815 -0.01838 0.00125 -0.01763 2.16340 A13 2.08008 0.00186 -0.00284 -0.00150 -0.00389 2.07619 A14 2.08770 -0.00009 0.01217 0.00381 0.01575 2.10345 A15 2.11526 -0.00177 -0.00941 -0.00221 -0.01185 2.10341 A16 2.14031 -0.00016 -0.01085 0.00383 -0.00663 2.13368 A17 2.08604 -0.00011 0.00520 0.00038 0.00514 2.09118 A18 2.05684 0.00027 0.00377 -0.00421 -0.00088 2.05596 A19 1.99191 0.00177 0.02040 -0.00240 0.01974 2.01165 A20 1.92042 -0.00147 0.03817 -0.00241 0.03569 1.95611 A21 1.92679 -0.00061 0.02856 -0.00461 0.02399 1.95078 A22 2.15639 -0.00669 -0.03115 0.00126 -0.02989 2.12649 A23 1.85836 -0.00459 -0.03167 -0.00325 -0.03495 1.82342 A24 1.94901 -0.00273 -0.03469 0.00091 -0.03380 1.91521 A25 1.89799 0.00214 0.01941 -0.00186 0.01754 1.91553 A26 1.89941 0.00319 0.02928 0.00095 0.03019 1.92960 A27 1.91516 0.00182 0.01200 0.00032 0.01230 1.92746 A28 1.94197 0.00003 0.00400 0.00267 0.00665 1.94862 A29 1.76644 0.00680 -0.01382 0.02444 0.00976 1.77620 A30 2.23259 -0.01122 -0.06331 -0.03292 -0.09697 2.13562 A31 2.19513 0.00292 0.02098 0.00238 0.02262 2.21775 A32 2.01443 -0.00257 -0.02520 0.00058 -0.02472 1.98971 A33 1.86724 0.00024 -0.00479 0.00205 -0.00272 1.86452 A34 1.89309 -0.00025 -0.02911 -0.00481 -0.03404 1.85905 A35 1.92536 0.00197 0.02809 -0.00066 0.02745 1.95281 A36 1.97385 -0.00082 -0.02038 -0.00082 -0.02137 1.95248 A37 1.77151 0.00209 0.05958 0.00427 0.06390 1.83540 A38 1.92476 0.00355 0.01587 0.00150 0.01735 1.94211 A39 1.96445 -0.00404 -0.02316 -0.00155 -0.02469 1.93977 A40 1.88302 0.00333 0.02920 0.00198 0.03117 1.91419 A41 1.89428 -0.00035 -0.00768 0.00029 -0.00737 1.88691 A42 1.90584 -0.00274 -0.01460 -0.00112 -0.01578 1.89006 A43 1.89055 0.00018 -0.00014 -0.00117 -0.00128 1.88927 D1 0.03378 0.00004 0.03300 -0.00220 0.03071 0.06449 D2 -3.10811 -0.00064 0.02993 -0.00875 0.02097 -3.08714 D3 0.82490 0.00180 0.06511 -0.00374 0.06232 0.88722 D4 -2.31699 0.00113 0.06203 -0.01030 0.05258 -2.26441 D5 -3.07148 -0.00028 -0.07586 0.00704 -0.06865 -3.14013 D6 0.06982 -0.00096 -0.07893 0.00049 -0.07839 -0.00857 D7 -0.08293 -0.00079 -0.13927 0.01984 -0.11913 -0.20206 D8 -2.25998 -0.00014 -0.22929 0.02971 -0.19952 -2.45950 D9 -2.13324 0.00257 0.08972 -0.01256 0.07731 -2.05593 D10 1.97290 0.00322 -0.00030 -0.00270 -0.00307 1.96982 D11 3.02290 -0.00041 -0.03259 0.01066 -0.02157 3.00133 D12 0.84586 0.00023 -0.12261 0.02053 -0.10196 0.74390 D13 0.55453 0.00280 -0.10527 -0.00621 -0.11226 0.44227 D14 -3.01511 0.00137 -0.20150 -0.01563 -0.21789 3.05019 D15 2.15810 0.00321 0.06664 -0.03391 0.03359 2.19169 D16 -1.41154 0.00178 -0.02959 -0.04332 -0.07204 -1.48358 D17 -1.93412 0.00250 -0.00264 -0.01493 -0.01767 -1.95178 D18 0.77943 0.00107 -0.09887 -0.02434 -0.12329 0.65614 D19 0.00893 0.00026 0.08838 -0.01946 0.06926 0.07819 D20 3.06974 0.00166 0.13874 -0.01167 0.12724 -3.08620 D21 -3.13238 0.00090 0.09132 -0.01320 0.07856 -3.05382 D22 -0.07157 0.00230 0.14168 -0.00541 0.13654 0.06497 D23 0.00584 -0.00002 -0.09550 0.02183 -0.07376 -0.06792 D24 3.12914 -0.00012 -0.10058 0.02791 -0.07288 3.05626 D25 -3.04539 -0.00244 -0.15263 0.01319 -0.13922 3.09857 D26 0.07791 -0.00254 -0.15771 0.01926 -0.13834 -0.06043 D27 -2.95837 -0.00461 -0.20172 0.01318 -0.18846 3.13636 D28 0.09897 -0.00268 -0.14890 0.02120 -0.12777 -0.02880 D29 -0.06229 -0.00086 -0.01974 -0.00269 -0.02278 -0.08507 D30 3.08003 0.00056 0.04598 0.00618 0.05204 3.13207 D31 3.09789 -0.00077 -0.01487 -0.00893 -0.02396 3.07393 D32 -0.04297 0.00064 0.05084 -0.00005 0.05086 0.00789 D33 0.09685 0.00132 0.13387 -0.01690 0.11692 0.21377 D34 2.27050 0.00022 0.22885 -0.02562 0.20332 2.47382 D35 -3.04546 -0.00007 0.06926 -0.02563 0.04355 -3.00191 D36 -0.87181 -0.00118 0.16424 -0.03435 0.12994 -0.74187 D37 -3.05353 0.00000 -0.05487 0.01315 -0.04174 -3.09527 D38 -0.98246 -0.00047 -0.05658 0.01281 -0.04376 -1.02622 D39 1.16713 -0.00075 -0.06141 0.01550 -0.04591 1.12122 D40 -2.49646 -0.00052 0.02797 0.00245 0.03038 -2.46608 D41 -0.34680 0.00048 0.04368 0.00355 0.04712 -0.29968 D42 1.55160 0.00286 0.09650 0.00727 0.10357 1.65517 D43 0.11940 -0.00278 -0.11038 -0.00771 -0.11790 0.00150 D44 2.26906 -0.00177 -0.09467 -0.00661 -0.10116 2.16790 D45 -2.11573 0.00061 -0.04186 -0.00289 -0.04471 -2.16044 D46 -1.14844 0.00171 0.10495 0.00755 0.11251 -1.03593 D47 0.96971 0.00101 0.09038 0.00793 0.09830 1.06801 D48 3.05458 0.00098 0.09500 0.00685 0.10182 -3.12679 D49 3.01615 0.00171 0.10801 0.00494 0.11296 3.12911 D50 -1.14889 0.00101 0.09344 0.00532 0.09876 -1.05013 D51 0.93598 0.00098 0.09807 0.00424 0.10228 1.03826 D52 1.04585 -0.00161 0.02831 0.00055 0.02889 1.07474 D53 -3.11919 -0.00231 0.01374 0.00094 0.01469 -3.10450 D54 -1.03432 -0.00234 0.01836 -0.00014 0.01821 -1.01611 Item Value Threshold Converged? Maximum Force 0.011219 0.000450 NO RMS Force 0.003317 0.000300 NO Maximum Displacement 0.803821 0.001800 NO RMS Displacement 0.276464 0.001200 NO Predicted change in Energy=-4.574817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096770 0.909015 0.194018 2 6 0 0.235654 1.074800 1.490491 3 6 0 1.354176 0.370769 2.032383 4 6 0 2.187566 -0.436092 1.200467 5 6 0 1.858483 -0.591536 -0.101520 6 6 0 0.618235 -0.046079 -0.666554 7 1 0 0.769720 0.343590 -1.673880 8 1 0 2.486195 -1.193850 -0.747754 9 1 0 3.076043 -0.901842 1.601028 10 8 0 1.552870 0.548615 3.305757 11 6 0 2.646741 -0.103193 4.010517 12 1 0 2.520623 0.197971 5.044416 13 1 0 2.554875 -1.182539 3.913199 14 1 0 3.598490 0.255080 3.623899 15 1 0 -0.311264 1.736241 2.149345 16 6 0 -0.405599 -1.323432 -0.882676 17 8 0 -0.693685 -2.004836 0.049654 18 6 0 -0.887488 -1.474040 -2.297698 19 6 0 -1.847174 -2.638769 -2.504796 20 1 0 -1.383949 -3.586533 -2.230299 21 1 0 -2.749593 -2.516227 -1.905005 22 1 0 -2.139214 -2.691764 -3.554184 23 1 0 -1.339454 -0.516107 -2.582925 24 1 0 0.008845 -1.566446 -2.924401 25 1 0 -0.943154 1.440910 -0.224052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348640 0.000000 3 C 2.403027 1.428425 0.000000 4 C 2.835567 2.485331 1.427462 0.000000 5 C 2.482339 2.818643 2.394556 1.351898 0.000000 6 C 1.471062 2.460809 2.828362 2.469955 1.467992 7 H 2.135312 3.291373 3.752161 3.298493 2.128891 8 H 3.461313 3.901468 3.385064 2.111620 1.083708 9 H 3.914795 3.462245 2.184132 1.080169 2.115990 10 O 3.540355 2.303719 1.300996 2.409301 3.605951 11 C 4.808023 3.681242 2.410058 2.866714 4.215292 12 H 5.557219 4.315124 3.234625 3.910103 5.248086 13 H 5.023756 4.042757 2.718808 2.837431 4.117307 14 H 5.083961 4.065961 2.753770 2.888157 4.197991 15 H 2.133920 1.081995 2.156823 3.444351 3.897787 16 C 2.497692 3.434333 3.803248 3.442580 2.504385 17 O 2.977865 3.524747 3.710586 3.476626 2.921272 18 C 3.537349 4.701958 5.213250 4.771839 3.625240 19 C 4.788975 5.838757 6.316008 5.904225 4.868140 20 H 5.267267 6.180244 6.428688 5.869510 4.900517 21 H 4.814109 5.773782 6.377984 6.192450 5.309553 22 H 5.584462 6.728726 7.265853 6.812913 5.684490 23 H 3.359561 4.648082 5.416941 5.173038 4.048439 24 H 3.982914 5.149650 5.489301 4.799902 3.512872 25 H 1.083541 2.112648 3.393291 3.918392 3.463382 6 7 8 9 10 6 C 0.000000 7 H 1.090639 0.000000 8 H 2.193911 2.483489 0.000000 9 H 3.451823 4.194669 2.439255 0.000000 10 O 4.123889 5.045011 4.509793 2.707394 0.000000 11 C 5.098343 6.002932 4.884307 2.574448 1.455367 12 H 6.024435 6.944232 5.957145 3.657185 2.020503 13 H 5.100613 6.060635 4.661473 2.386743 2.090429 14 H 5.232648 6.006349 4.737926 2.388185 2.090918 15 H 3.459758 4.210114 4.980402 4.328277 2.494542 16 C 1.651235 2.187771 2.897839 4.297482 4.988299 17 O 2.463903 3.259943 3.377157 4.223056 4.708431 18 C 2.639490 2.537571 3.723248 5.589012 6.437793 19 C 4.022364 4.053766 4.894187 6.641745 7.448640 20 H 4.357620 4.515945 4.785487 6.463603 7.508146 21 H 4.356335 4.540653 5.522805 6.988314 7.420005 22 H 4.789737 4.605520 5.613751 7.548439 8.437436 23 H 2.779559 2.452358 4.296834 6.095151 6.646483 24 H 2.789399 2.406444 3.318717 5.507169 6.758133 25 H 2.201109 2.498009 4.356221 4.997334 4.414281 11 12 13 14 15 11 C 0.000000 12 H 1.084228 0.000000 13 H 1.087611 1.785114 0.000000 14 H 1.087961 1.784075 1.799881 0.000000 15 H 3.949338 4.332124 4.454797 4.433320 0.000000 16 C 5.894837 6.782909 5.637790 6.231665 4.308556 17 O 5.519341 6.334965 5.114323 6.025380 4.307042 18 C 7.359591 8.265439 7.107044 7.627527 5.514901 19 C 8.311060 9.171442 7.917658 8.694281 6.569685 20 H 8.205358 9.082380 7.683494 8.593853 6.975949 21 H 8.362807 9.134358 7.985461 8.862678 6.361343 22 H 9.318303 10.198067 8.948410 9.650389 7.448414 23 H 7.715810 8.578253 7.603259 7.968857 5.340845 24 H 7.562586 8.539569 7.306328 7.686595 6.062435 25 H 5.762220 6.426461 6.019596 6.069551 2.473767 16 17 18 19 20 16 C 0.000000 17 O 1.190186 0.000000 18 C 1.502394 2.414407 0.000000 19 C 2.537621 2.873608 1.523311 0.000000 20 H 2.809783 2.859443 2.171092 1.090038 0.000000 21 H 2.821741 2.882528 2.169745 1.090471 1.765320 22 H 3.466224 3.943231 2.151378 1.090555 1.767402 23 H 2.101120 3.092540 1.096934 2.183936 3.090929 24 H 2.097489 3.087189 1.097592 2.184204 2.549981 25 H 2.892116 3.465590 3.577714 4.760548 5.430884 21 22 23 24 25 21 H 0.000000 22 H 1.767249 0.000000 23 H 2.539399 2.513254 0.000000 24 H 3.090344 2.505418 1.742908 0.000000 25 H 4.663448 5.440527 3.090509 4.152394 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.046118 1.590986 -0.114678 2 6 0 1.209273 1.453000 0.358381 3 6 0 1.961259 0.279688 0.044923 4 6 0 1.441261 -0.711236 -0.841259 5 6 0 0.186658 -0.564832 -1.323096 6 6 0 -0.698467 0.521740 -0.886154 7 1 0 -1.292953 0.915796 -1.711260 8 1 0 -0.218808 -1.304192 -2.003807 9 1 0 2.046519 -1.556282 -1.135066 10 8 0 3.135474 0.212857 0.601109 11 6 0 4.022619 -0.920976 0.387824 12 1 0 4.885500 -0.710657 1.009719 13 1 0 3.532710 -1.836519 0.711348 14 1 0 4.312134 -0.969316 -0.659794 15 1 0 1.685266 2.208954 0.968854 16 6 0 -1.816253 -0.154984 0.123387 17 8 0 -1.448863 -0.742818 1.090868 18 6 0 -3.235675 0.074252 -0.312365 19 6 0 -4.275961 -0.530406 0.621804 20 1 0 -4.147418 -1.609099 0.711693 21 1 0 -4.207739 -0.096537 1.619917 22 1 0 -5.276017 -0.336120 0.232635 23 1 0 -3.363684 1.158359 -0.420022 24 1 0 -3.318149 -0.327054 -1.330629 25 1 0 -0.621822 2.478956 0.117991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4304190 0.4576852 0.4459469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.4807370488 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.75D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999233 0.039156 0.000844 -0.000355 Ang= 4.49 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.992668 -0.120608 -0.004067 -0.006869 Ang= -13.88 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= 11013168. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1900 1750. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1611 554. Error on total polarization charges = 0.01614 SCF Done: E(RB3LYP) = -539.277877902 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 0.000346083 0.000332080 0.000691833 2 6 -0.000487603 0.000509972 -0.000217298 3 6 0.000190216 -0.000577928 0.000492662 4 6 0.000100077 -0.000041987 -0.000222689 5 6 -0.000569425 -0.000436644 -0.000181619 6 6 0.000576107 0.000177021 0.000910925 7 1 0.000203405 0.000278869 -0.000363343 8 1 0.000185741 0.000239258 0.000006489 9 1 0.000076403 0.000329774 -0.000004336 10 8 0.000300023 -0.000015989 -0.000387395 11 6 -0.000718274 0.000576985 -0.000137952 12 1 0.000104242 -0.000100060 0.000157200 13 1 0.000094097 -0.000386474 -0.000005911 14 1 0.000160586 0.000029983 -0.000081564 15 1 -0.000094447 -0.000120970 -0.000231219 16 6 -0.000704937 0.000077763 0.000258672 17 8 0.000118052 0.000011639 -0.000524125 18 6 0.000401632 -0.001191850 -0.000269700 19 6 -0.000395542 0.000304778 -0.000020534 20 1 0.000070512 -0.000041577 0.000056723 21 1 0.000122675 -0.000133703 0.000012766 22 1 0.000062443 0.000105923 -0.000019206 23 1 0.000336449 -0.000144153 0.000055705 24 1 -0.000531703 0.000202758 0.000054377 25 1 0.000053188 0.000014532 -0.000030458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191850 RMS 0.000343282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906009 RMS 0.000236877 Search for a local minimum. Step number 101 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 87 DE= 8.13D-05 DEPred=-4.57D-04 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.31D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 1 ITU= -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 1 ITU= 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 1 ITU= 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89518. Iteration 1 RMS(Cart)= 0.04790027 RMS(Int)= 0.00042608 Iteration 2 RMS(Cart)= 0.00107464 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54856 -0.00047 -0.00143 0.00000 -0.00143 2.54713 R2 2.77990 -0.00009 -0.00109 0.00000 -0.00109 2.77881 R3 4.71995 0.00091 0.00199 0.00000 0.00199 4.72194 R4 2.04760 -0.00003 -0.00028 0.00000 -0.00028 2.04732 R5 2.69933 0.00040 0.00131 0.00000 0.00131 2.70064 R6 2.04467 -0.00017 -0.00060 0.00000 -0.00060 2.04408 R7 2.69751 -0.00002 0.00001 0.00000 0.00001 2.69752 R8 2.45853 -0.00045 0.00011 0.00000 0.00011 2.45864 R9 2.55472 -0.00019 0.00077 0.00000 0.00077 2.55548 R10 2.04122 -0.00008 -0.00054 0.00000 -0.00054 2.04068 R11 2.77410 -0.00040 -0.00253 0.00000 -0.00253 2.77157 R12 2.04791 -0.00003 0.00008 0.00000 0.00008 2.04799 R13 2.06101 0.00046 0.00074 0.00000 0.00074 2.06175 R14 2.75025 -0.00033 -0.00221 0.00000 -0.00221 2.74804 R15 2.04889 0.00011 0.00025 0.00000 0.00025 2.04914 R16 2.05529 0.00038 0.00155 0.00000 0.00155 2.05684 R17 2.05595 0.00018 0.00034 0.00000 0.00034 2.05629 R18 2.24913 -0.00045 -0.00192 0.00000 -0.00192 2.24720 R19 2.83911 0.00019 0.00012 0.00000 0.00012 2.83923 R20 2.87864 -0.00010 0.00040 0.00000 0.00040 2.87905 R21 2.07290 -0.00027 -0.00022 0.00000 -0.00022 2.07269 R22 2.07415 -0.00049 -0.00180 0.00000 -0.00180 2.07235 R23 2.05987 0.00007 0.00059 0.00000 0.00059 2.06047 R24 2.06069 -0.00010 -0.00047 0.00000 -0.00047 2.06022 R25 2.06085 -0.00000 -0.00020 0.00000 -0.00020 2.06065 A1 2.12043 -0.00017 0.00053 0.00000 0.00052 2.12096 A2 2.15886 -0.00017 -0.02076 0.00000 -0.02075 2.13811 A3 2.09799 0.00009 0.00170 0.00000 0.00171 2.09969 A4 0.68820 0.00074 0.00458 0.00000 0.00456 0.69276 A5 2.06310 0.00010 -0.00280 0.00000 -0.00279 2.06031 A6 1.74756 -0.00023 0.00761 0.00000 0.00761 1.75518 A7 2.09106 -0.00008 -0.00338 0.00000 -0.00337 2.08769 A8 2.13640 -0.00016 0.00058 0.00000 0.00058 2.13698 A9 2.05568 0.00024 0.00283 0.00000 0.00283 2.05851 A10 2.11141 0.00005 -0.00003 0.00000 -0.00003 2.11138 A11 2.00813 -0.00004 0.00081 0.00000 0.00081 2.00894 A12 2.16340 -0.00002 -0.00093 0.00000 -0.00093 2.16247 A13 2.07619 -0.00006 0.00089 0.00000 0.00090 2.07709 A14 2.10345 -0.00008 -0.00304 0.00000 -0.00304 2.10041 A15 2.10341 0.00014 0.00204 0.00000 0.00204 2.10545 A16 2.13368 -0.00015 -0.00393 0.00000 -0.00392 2.12976 A17 2.09118 -0.00001 0.00013 0.00000 0.00013 2.09130 A18 2.05596 0.00017 0.00422 0.00000 0.00422 2.06018 A19 2.01165 0.00041 0.00088 0.00000 0.00089 2.01254 A20 1.95611 -0.00020 0.00276 0.00000 0.00276 1.95887 A21 1.95078 -0.00019 0.00449 0.00000 0.00449 1.95527 A22 2.12649 -0.00010 -0.00157 0.00000 -0.00157 2.12492 A23 1.82342 0.00029 0.00248 0.00000 0.00248 1.82590 A24 1.91521 0.00012 -0.00129 0.00000 -0.00129 1.91392 A25 1.91553 -0.00006 0.00195 0.00000 0.00195 1.91748 A26 1.92960 -0.00013 -0.00040 0.00000 -0.00040 1.92920 A27 1.92746 -0.00006 -0.00010 0.00000 -0.00010 1.92736 A28 1.94862 -0.00013 -0.00232 0.00000 -0.00232 1.94630 A29 1.77620 -0.00016 -0.02131 0.00000 -0.02130 1.75490 A30 2.13562 0.00081 0.02924 0.00000 0.02924 2.16486 A31 2.21775 -0.00058 -0.00117 0.00000 -0.00117 2.21658 A32 1.98971 0.00016 -0.00078 0.00000 -0.00078 1.98892 A33 1.86452 -0.00023 -0.00192 0.00000 -0.00192 1.86259 A34 1.85905 0.00014 0.00400 0.00000 0.00400 1.86305 A35 1.95281 0.00002 0.00097 0.00000 0.00097 1.95378 A36 1.95248 -0.00000 0.00061 0.00000 0.00061 1.95308 A37 1.83540 -0.00012 -0.00302 0.00000 -0.00302 1.83238 A38 1.94211 -0.00007 -0.00110 0.00000 -0.00110 1.94101 A39 1.93977 0.00013 0.00104 0.00000 0.00104 1.94080 A40 1.91419 -0.00017 -0.00134 0.00000 -0.00134 1.91285 A41 1.88691 -0.00005 -0.00039 0.00000 -0.00039 1.88652 A42 1.89006 0.00011 0.00085 0.00000 0.00085 1.89091 A43 1.88927 0.00006 0.00102 0.00000 0.00102 1.89029 D1 0.06449 -0.00022 0.00252 0.00000 0.00252 0.06701 D2 -3.08714 -0.00024 0.00845 0.00000 0.00844 -3.07870 D3 0.88722 0.00058 0.00342 0.00000 0.00343 0.89065 D4 -2.26441 0.00056 0.00934 0.00000 0.00935 -2.25506 D5 -3.14013 0.00007 -0.00753 0.00000 -0.00753 3.13553 D6 -0.00857 0.00004 -0.00160 0.00000 -0.00160 -0.01017 D7 -0.20206 0.00012 -0.02000 0.00000 -0.02000 -0.22206 D8 -2.45950 0.00020 -0.02990 0.00000 -0.02990 -2.48939 D9 -2.05593 -0.00000 0.01237 0.00000 0.01238 -2.04355 D10 1.96982 0.00008 0.00248 0.00000 0.00248 1.97230 D11 3.00133 -0.00017 -0.01033 0.00000 -0.01032 2.99101 D12 0.74390 -0.00008 -0.02022 0.00000 -0.02022 0.72368 D13 0.44227 -0.00014 0.00477 0.00000 0.00476 0.44702 D14 3.05019 -0.00029 0.01182 0.00000 0.01182 3.06200 D15 2.19169 0.00011 0.03053 0.00000 0.03053 2.22222 D16 -1.48358 -0.00004 0.03758 0.00000 0.03759 -1.44598 D17 -1.95178 0.00017 0.01341 0.00000 0.01341 -1.93838 D18 0.65614 0.00002 0.02046 0.00000 0.02046 0.67660 D19 0.07819 0.00019 0.01837 0.00000 0.01837 0.09657 D20 -3.08620 -0.00000 0.01225 0.00000 0.01226 -3.07394 D21 -3.05382 0.00021 0.01272 0.00000 0.01272 -3.04110 D22 0.06497 0.00002 0.00660 0.00000 0.00661 0.07158 D23 -0.06792 -0.00012 -0.02081 0.00000 -0.02081 -0.08873 D24 3.05626 -0.00027 -0.02622 0.00000 -0.02622 3.03004 D25 3.09857 0.00009 -0.01416 0.00000 -0.01416 3.08441 D26 -0.06043 -0.00006 -0.01958 0.00000 -0.01958 -0.08000 D27 3.13636 0.00006 -0.01472 0.00000 -0.01472 3.12164 D28 -0.02880 -0.00014 -0.02102 0.00000 -0.02102 -0.04983 D29 -0.08507 0.00008 0.00244 0.00000 0.00244 -0.08263 D30 3.13207 -0.00017 -0.00477 0.00000 -0.00477 3.12730 D31 3.07393 0.00023 0.00792 0.00000 0.00792 3.08185 D32 0.00789 -0.00002 0.00071 0.00000 0.00071 0.00859 D33 0.21377 -0.00004 0.01706 0.00000 0.01707 0.23084 D34 2.47382 -0.00013 0.02610 0.00000 0.02610 2.49992 D35 -3.00191 0.00020 0.02400 0.00000 0.02400 -2.97792 D36 -0.74187 0.00011 0.03303 0.00000 0.03303 -0.70884 D37 -3.09527 0.00003 -0.01253 0.00000 -0.01253 -3.10780 D38 -1.02622 0.00010 -0.01228 0.00000 -0.01228 -1.03850 D39 1.12122 -0.00003 -0.01474 0.00000 -0.01474 1.10648 D40 -2.46608 0.00013 -0.00176 0.00000 -0.00176 -2.46783 D41 -0.29968 0.00009 -0.00246 0.00000 -0.00246 -0.30213 D42 1.65517 -0.00008 -0.00497 0.00000 -0.00496 1.65021 D43 0.00150 0.00024 0.00517 0.00000 0.00517 0.00667 D44 2.16790 0.00021 0.00447 0.00000 0.00446 2.17236 D45 -2.16044 0.00004 0.00196 0.00000 0.00196 -2.15848 D46 -1.03593 -0.00018 -0.00528 0.00000 -0.00528 -1.04121 D47 1.06801 -0.00020 -0.00582 0.00000 -0.00582 1.06220 D48 -3.12679 -0.00016 -0.00476 0.00000 -0.00476 -3.13155 D49 3.12911 -0.00001 -0.00290 0.00000 -0.00290 3.12621 D50 -1.05013 -0.00004 -0.00344 0.00000 -0.00344 -1.05356 D51 1.03826 0.00000 -0.00238 0.00000 -0.00238 1.03588 D52 1.07474 0.00013 -0.00012 0.00000 -0.00012 1.07462 D53 -3.10450 0.00010 -0.00066 0.00000 -0.00066 -3.10515 D54 -1.01611 0.00014 0.00040 0.00000 0.00040 -1.01572 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.157916 0.001800 NO RMS Displacement 0.048445 0.001200 NO Predicted change in Energy=-6.131197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089247 0.952044 0.186845 2 6 0 0.239313 1.100164 1.485650 3 6 0 1.350653 0.377709 2.019839 4 6 0 2.190563 -0.408384 1.174693 5 6 0 1.862302 -0.547509 -0.129766 6 6 0 0.617793 -0.001382 -0.681138 7 1 0 0.752693 0.383242 -1.693171 8 1 0 2.497757 -1.130380 -0.786248 9 1 0 3.085588 -0.866424 1.568748 10 8 0 1.541486 0.524743 3.298396 11 6 0 2.615794 -0.163771 3.995894 12 1 0 2.497773 0.125949 5.034146 13 1 0 2.494868 -1.239620 3.883605 14 1 0 3.578396 0.171514 3.615064 15 1 0 -0.307049 1.754627 2.151379 16 6 0 -0.410141 -1.289427 -0.869828 17 8 0 -0.709783 -1.937513 0.081130 18 6 0 -0.871311 -1.493721 -2.285087 19 6 0 -1.829728 -2.664965 -2.460450 20 1 0 -1.368840 -3.602166 -2.147231 21 1 0 -2.738139 -2.522132 -1.874815 22 1 0 -2.109720 -2.754397 -3.510539 23 1 0 -1.317698 -0.546454 -2.611334 24 1 0 0.030856 -1.608050 -2.897982 25 1 0 -0.933008 1.490005 -0.228375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347882 0.000000 3 C 2.400633 1.429116 0.000000 4 C 2.832692 2.485918 1.427468 0.000000 5 C 2.481420 2.821079 2.395541 1.352304 0.000000 6 C 1.470484 2.460005 2.824193 2.466448 1.466652 7 H 2.137021 3.298854 3.760854 3.304359 2.131141 8 H 3.460634 3.903514 3.385898 2.112094 1.083748 9 H 3.911017 3.460586 2.182052 1.079884 2.117330 10 O 3.538873 2.304953 1.301055 2.408763 3.606237 11 C 4.803243 3.680559 2.408024 2.863534 4.211422 12 H 5.556207 4.317587 3.235015 3.908359 5.246271 13 H 5.014686 4.038849 2.720038 2.849870 4.121445 14 H 5.080700 4.067710 2.747745 2.866665 4.181594 15 H 2.133301 1.081678 2.158976 3.445374 3.899941 16 C 2.498744 3.417633 3.772256 3.423444 2.502425 17 O 2.957326 3.478641 3.655713 3.456316 2.931247 18 C 3.564244 4.709584 5.193434 4.745852 3.607404 19 C 4.808347 5.833424 6.280579 5.871045 4.852504 20 H 5.275045 6.155964 6.371775 5.822781 4.882763 21 H 4.830835 5.768793 6.347883 6.169241 5.301734 22 H 5.611654 6.733313 7.236666 6.778467 5.663650 23 H 3.403585 4.681978 5.424199 5.163425 4.033680 24 H 4.010568 5.156947 5.465351 4.763425 3.484531 25 H 1.083393 2.112864 3.392163 3.915249 3.460483 6 7 8 9 10 6 C 0.000000 7 H 1.091029 0.000000 8 H 2.195438 2.481695 0.000000 9 H 3.449680 4.200497 2.441562 0.000000 10 O 4.119066 5.055488 4.509790 2.703938 0.000000 11 C 5.088517 6.011308 4.880282 2.570110 1.454199 12 H 6.017891 6.954732 5.954440 3.652303 2.021473 13 H 5.088568 6.063768 4.671132 2.418014 2.089111 14 H 5.220384 6.017207 4.715322 2.346825 2.091424 15 H 3.458620 4.217145 4.981953 4.326587 2.499068 16 C 1.658708 2.197247 2.913443 4.283188 4.947136 17 O 2.468221 3.266937 3.419374 4.214863 4.634837 18 C 2.648992 2.551615 3.705287 5.559010 6.408671 19 C 4.031251 4.068068 4.887231 6.605264 7.396190 20 H 4.365980 4.537680 4.786707 6.413635 7.426724 21 H 4.363637 4.545338 5.525989 6.965291 7.372974 22 H 4.798325 4.619633 5.593570 7.506984 8.393191 23 H 2.787272 2.448239 4.269613 6.079834 6.651864 24 H 2.800049 2.436772 3.282253 5.461965 6.725021 25 H 2.198684 2.492416 4.352905 4.993147 4.415083 11 12 13 14 15 11 C 0.000000 12 H 1.084359 0.000000 13 H 1.088431 1.785646 0.000000 14 H 1.088140 1.784269 1.799290 0.000000 15 H 3.952910 4.339351 4.451613 4.443569 0.000000 16 C 5.839404 6.731729 5.571058 6.177138 4.290057 17 O 5.434243 6.251292 5.021520 5.943497 4.252061 18 C 7.306120 8.218591 7.031962 7.575268 5.527421 19 C 8.228185 9.093154 7.809019 8.614249 6.566606 20 H 8.089367 8.967816 7.541940 8.480557 6.949869 21 H 8.288045 9.064262 7.885975 8.791650 6.356973 22 H 9.240582 10.126057 8.841388 9.575481 7.459104 23 H 7.698978 8.571074 7.563093 7.953316 5.385148 24 H 7.502891 8.485935 7.224750 7.627034 6.076004 25 H 5.759637 6.428455 6.009123 6.071507 2.474890 16 17 18 19 20 16 C 0.000000 17 O 1.189169 0.000000 18 C 1.502455 2.412887 0.000000 19 C 2.537205 2.871079 1.523525 0.000000 20 H 2.810627 2.858500 2.170733 1.090353 0.000000 21 H 2.819421 2.877799 2.170483 1.090220 1.765124 22 H 3.465264 3.940458 2.150510 1.090449 1.768113 23 H 2.099645 3.090949 1.096819 2.184726 3.091178 24 H 2.099858 3.087426 1.096639 2.184096 2.549367 25 H 2.900016 3.448695 3.624429 4.801046 5.459135 21 22 23 24 25 21 H 0.000000 22 H 1.767612 0.000000 23 H 2.542325 2.512146 0.000000 24 H 3.090267 2.504277 1.740043 0.000000 25 H 4.697500 5.492922 3.158108 4.201639 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036623 1.622798 -0.020325 2 6 0 1.213249 1.437164 0.448873 3 6 0 1.949304 0.276306 0.057714 4 6 0 1.428440 -0.631160 -0.913301 5 6 0 0.177258 -0.436566 -1.388067 6 6 0 -0.698760 0.616192 -0.863320 7 1 0 -1.307979 1.069757 -1.646566 8 1 0 -0.226400 -1.109709 -2.135361 9 1 0 2.034353 -1.447525 -1.277398 10 8 0 3.113885 0.144811 0.622696 11 6 0 3.973165 -0.995783 0.348149 12 1 0 4.840265 -0.843808 0.981296 13 1 0 3.458621 -1.915658 0.619732 14 1 0 4.263845 -0.995774 -0.700448 15 1 0 1.693034 2.140612 1.115952 16 6 0 -1.799077 -0.143038 0.118609 17 8 0 -1.410115 -0.765701 1.054089 18 6 0 -3.227062 0.059060 -0.302561 19 6 0 -4.242452 -0.621792 0.606589 20 1 0 -4.080186 -1.699425 0.641892 21 1 0 -4.180727 -0.236630 1.624636 22 1 0 -5.249866 -0.438586 0.231580 23 1 0 -3.389063 1.142377 -0.359053 24 1 0 -3.303980 -0.293580 -1.338102 25 1 0 -0.606726 2.495983 0.273398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3664351 0.4634189 0.4516733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.3584131569 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.004359 0.000088 -0.000038 Ang= 0.50 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999394 -0.034799 -0.000756 0.000318 Ang= -3.99 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= 10990188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1913 1765. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1511 438. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -539.277957222 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142253 0.000006951 -0.000022826 2 6 0.000216392 -0.000019274 0.000141426 3 6 -0.000031695 0.000080552 0.000150777 4 6 0.000030788 -0.000000334 -0.000018664 5 6 0.000186398 0.000107048 0.000129503 6 6 -0.000213387 0.000053855 -0.000033025 7 1 -0.000067705 -0.000039035 0.000011477 8 1 -0.000072692 -0.000073803 -0.000011691 9 1 -0.000054983 -0.000068568 0.000018925 10 8 -0.000062950 -0.000065272 -0.000229191 11 6 -0.000008310 0.000021048 -0.000050633 12 1 0.000009494 -0.000020299 0.000000064 13 1 0.000029934 0.000047285 0.000024026 14 1 0.000050366 0.000033183 0.000010107 15 1 -0.000001866 -0.000027777 0.000022050 16 6 0.000148232 -0.000146403 -0.000137340 17 8 0.000013075 -0.000050204 0.000045511 18 6 -0.000212406 -0.000019758 0.000042769 19 6 0.000122790 0.000071905 0.000047354 20 1 0.000014596 0.000033651 -0.000046107 21 1 -0.000031860 -0.000003433 0.000017818 22 1 0.000010268 0.000021093 -0.000031593 23 1 -0.000002386 -0.000038565 -0.000039769 24 1 0.000095866 0.000043573 -0.000007061 25 1 -0.000025705 0.000052579 -0.000033910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229191 RMS 0.000081016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293875 RMS 0.000076965 Search for a local minimum. Step number 102 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 87 101 102 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 -1 ITU= 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 1 ITU= 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 -1 ITU= 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00016 0.00041 0.00136 0.00190 0.00530 Eigenvalues --- 0.00787 0.01101 0.01265 0.01552 0.01668 Eigenvalues --- 0.01969 0.02201 0.02458 0.02790 0.03207 Eigenvalues --- 0.03481 0.04441 0.04800 0.05162 0.05713 Eigenvalues --- 0.05756 0.07368 0.09722 0.10105 0.10249 Eigenvalues --- 0.10433 0.11470 0.12089 0.12717 0.13997 Eigenvalues --- 0.15552 0.15825 0.15994 0.16155 0.16529 Eigenvalues --- 0.16849 0.17078 0.17474 0.18967 0.21887 Eigenvalues --- 0.22259 0.24320 0.25375 0.28398 0.31582 Eigenvalues --- 0.32356 0.32984 0.33712 0.34420 0.34632 Eigenvalues --- 0.34820 0.34832 0.35101 0.35291 0.35350 Eigenvalues --- 0.35558 0.35677 0.35853 0.36462 0.38296 Eigenvalues --- 0.39499 0.40831 0.42294 0.44227 0.50193 Eigenvalues --- 0.51658 0.54716 0.84272 1.15663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 RFO step: Lambda=-1.61409605D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.33673 1.33673 Iteration 1 RMS(Cart)= 0.21980062 RMS(Int)= 0.00779619 Iteration 2 RMS(Cart)= 0.01829432 RMS(Int)= 0.00122654 Iteration 3 RMS(Cart)= 0.00011951 RMS(Int)= 0.00122475 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00122475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54713 0.00010 0.00192 -0.00335 -0.00233 2.54480 R2 2.77881 -0.00011 0.00146 0.00148 0.00205 2.78086 R3 4.72194 0.00009 -0.00266 0.15636 0.15370 4.87564 R4 2.04732 0.00006 0.00037 0.00366 0.00403 2.05135 R5 2.70064 -0.00012 -0.00175 0.00139 -0.00038 2.70026 R6 2.04408 -0.00001 0.00080 -0.00574 -0.00494 2.03913 R7 2.69752 0.00000 -0.00001 0.00683 0.00765 2.70517 R8 2.45864 -0.00022 -0.00015 -0.01394 -0.01408 2.44455 R9 2.55548 0.00001 -0.00103 -0.00895 -0.00908 2.54640 R10 2.04068 -0.00001 0.00072 0.00040 0.00112 2.04180 R11 2.77157 0.00017 0.00339 0.01216 0.01566 2.78723 R12 2.04799 0.00001 -0.00010 0.00558 0.00548 2.05347 R13 2.06175 -0.00003 -0.00098 0.01624 0.01525 2.07700 R14 2.74804 -0.00000 0.00295 -0.01946 -0.01650 2.73153 R15 2.04914 -0.00000 -0.00033 0.00546 0.00513 2.05427 R16 2.05684 -0.00005 -0.00207 0.00859 0.00652 2.06335 R17 2.05629 0.00004 -0.00045 0.00451 0.00406 2.06034 R18 2.24720 0.00006 0.00257 0.00254 0.00511 2.25232 R19 2.83923 0.00000 -0.00015 0.00663 0.00648 2.84570 R20 2.87905 -0.00017 -0.00054 -0.00628 -0.00682 2.87223 R21 2.07269 -0.00002 0.00029 0.00546 0.00575 2.07844 R22 2.07235 0.00008 0.00241 -0.00690 -0.00450 2.06785 R23 2.06047 -0.00004 -0.00079 0.00171 0.00091 2.06138 R24 2.06022 0.00004 0.00063 0.00096 0.00159 2.06181 R25 2.06065 0.00003 0.00027 0.00170 0.00197 2.06262 A1 2.12096 0.00006 -0.00070 -0.00271 -0.00102 2.11994 A2 2.13811 0.00015 0.02774 0.08959 0.11223 2.25034 A3 2.09969 -0.00002 -0.00228 -0.00882 -0.01273 2.08697 A4 0.69276 -0.00027 -0.00609 -0.04556 -0.04420 0.64856 A5 2.06031 -0.00004 0.00373 0.01395 0.01579 2.07610 A6 1.75518 0.00004 -0.01018 -0.01572 -0.02565 1.72952 A7 2.08769 0.00000 0.00451 0.00273 0.00469 2.09238 A8 2.13698 0.00002 -0.00077 -0.00398 -0.00347 2.13351 A9 2.05851 -0.00002 -0.00378 0.00128 -0.00122 2.05729 A10 2.11138 0.00002 0.00004 0.00578 0.00506 2.11645 A11 2.00894 -0.00009 -0.00108 -0.01435 -0.01511 1.99383 A12 2.16247 0.00007 0.00124 0.00793 0.00953 2.17200 A13 2.07709 -0.00003 -0.00120 0.00009 -0.00101 2.07608 A14 2.10041 0.00001 0.00406 -0.01311 -0.00932 2.09110 A15 2.10545 0.00002 -0.00273 0.01351 0.01052 2.11597 A16 2.12976 0.00004 0.00524 -0.00031 0.00333 2.13309 A17 2.09130 0.00001 -0.00017 -0.00493 -0.00594 2.08536 A18 2.06018 -0.00006 -0.00564 0.01086 0.00438 2.06456 A19 2.01254 -0.00009 -0.00119 0.01319 0.00850 2.02104 A20 1.95887 0.00007 -0.00369 -0.03478 -0.03792 1.92095 A21 1.95527 0.00003 -0.00600 -0.02419 -0.03020 1.92507 A22 2.12492 0.00012 0.00210 0.01851 0.02060 2.14553 A23 1.82590 -0.00001 -0.00332 0.02202 0.01859 1.84448 A24 1.91392 0.00004 0.00172 0.02759 0.02922 1.94314 A25 1.91748 0.00002 -0.00261 -0.01594 -0.01851 1.89896 A26 1.92920 -0.00003 0.00054 -0.01662 -0.01634 1.91286 A27 1.92736 -0.00002 0.00013 -0.01105 -0.01089 1.91647 A28 1.94630 0.00000 0.00310 -0.00424 -0.00110 1.94520 A29 1.75490 0.00014 0.02848 -0.01381 0.01186 1.76676 A30 2.16486 -0.00029 -0.03909 0.08947 0.04764 2.21250 A31 2.21658 0.00013 0.00157 0.00244 0.00055 2.21713 A32 1.98892 0.00011 0.00105 0.02052 0.02098 2.00990 A33 1.86259 0.00000 0.00257 -0.00688 -0.00400 1.85860 A34 1.86305 -0.00009 -0.00535 0.03716 0.03097 1.89403 A35 1.95378 -0.00006 -0.00130 -0.01960 -0.02083 1.93295 A36 1.95308 0.00002 -0.00081 0.01417 0.01222 1.96531 A37 1.83238 -0.00000 0.00404 -0.04945 -0.04536 1.78702 A38 1.94101 -0.00001 0.00147 -0.01037 -0.00891 1.93210 A39 1.94080 0.00001 -0.00138 0.01218 0.01083 1.95163 A40 1.91285 -0.00005 0.00179 -0.01176 -0.00998 1.90287 A41 1.88652 0.00002 0.00052 0.00201 0.00254 1.88907 A42 1.89091 0.00001 -0.00113 0.00883 0.00764 1.89855 A43 1.89029 0.00001 -0.00136 -0.00050 -0.00183 1.88846 D1 0.06701 0.00007 -0.00337 -0.01839 -0.02098 0.04603 D2 -3.07870 0.00006 -0.01129 -0.01013 -0.02049 -3.09919 D3 0.89065 -0.00020 -0.00458 -0.05235 -0.05874 0.83190 D4 -2.25506 -0.00020 -0.01250 -0.04409 -0.05825 -2.31331 D5 3.13553 0.00004 0.01006 0.02181 0.03158 -3.11608 D6 -0.01017 0.00003 0.00214 0.03007 0.03207 0.02190 D7 -0.22206 0.00001 0.02673 0.07390 0.10003 -0.12203 D8 -2.48939 -0.00003 0.03996 0.12993 0.16955 -2.31984 D9 -2.04355 -0.00008 -0.01654 -0.05752 -0.07432 -2.11787 D10 1.97230 -0.00011 -0.00331 -0.00149 -0.00479 1.96750 D11 2.99101 0.00004 0.01380 0.03548 0.04893 3.03994 D12 0.72368 0.00001 0.02703 0.09151 0.11846 0.84213 D13 0.44702 0.00010 -0.00636 0.11563 0.11048 0.55750 D14 3.06200 0.00013 -0.01580 0.23451 0.22135 -2.99983 D15 2.22222 -0.00007 -0.04082 -0.00543 -0.04895 2.17327 D16 -1.44598 -0.00003 -0.05025 0.11345 0.06193 -1.38406 D17 -1.93838 -0.00005 -0.01792 0.06184 0.04326 -1.89512 D18 0.67660 -0.00002 -0.02736 0.18072 0.15414 0.83074 D19 0.09657 -0.00008 -0.02456 -0.03275 -0.05776 0.03880 D20 -3.07394 -0.00006 -0.01638 -0.05620 -0.07277 3.13648 D21 -3.04110 -0.00008 -0.01701 -0.04063 -0.05823 -3.09933 D22 0.07158 -0.00006 -0.00883 -0.06408 -0.07323 -0.00165 D23 -0.08873 0.00005 0.02782 0.02197 0.04974 -0.03899 D24 3.03004 0.00009 0.03506 0.04678 0.08166 3.11170 D25 3.08441 0.00003 0.01893 0.04794 0.06676 -3.13202 D26 -0.08000 0.00008 0.02617 0.07275 0.09867 0.01867 D27 3.12164 0.00012 0.01968 0.07599 0.09556 -3.06599 D28 -0.04983 0.00013 0.02810 0.05171 0.07991 0.03008 D29 -0.08263 0.00002 -0.00326 0.04034 0.03709 -0.04554 D30 3.12730 0.00006 0.00638 -0.05864 -0.05216 3.07513 D31 3.08185 -0.00003 -0.01059 0.01582 0.00497 3.08682 D32 0.00859 0.00001 -0.00095 -0.08317 -0.08428 -0.07569 D33 0.23084 -0.00005 -0.02281 -0.08520 -0.10836 0.12248 D34 2.49992 0.00000 -0.03489 -0.14631 -0.18173 2.31819 D35 -2.97792 -0.00009 -0.03208 0.01151 -0.02051 -2.99843 D36 -0.70884 -0.00004 -0.04416 -0.04960 -0.09388 -0.80272 D37 -3.10780 0.00002 0.01675 -0.07763 -0.06112 3.11427 D38 -1.03850 -0.00000 0.01641 -0.07144 -0.05478 -1.09328 D39 1.10648 0.00004 0.01971 -0.06900 -0.04930 1.05717 D40 -2.46783 0.00001 0.00235 -0.06388 -0.06101 -2.52884 D41 -0.30213 0.00001 0.00329 -0.08044 -0.07684 -0.37897 D42 1.65021 -0.00003 0.00663 -0.12311 -0.11664 1.53357 D43 0.00667 -0.00000 -0.00690 0.09368 0.08684 0.09351 D44 2.17236 0.00000 -0.00596 0.07712 0.07101 2.24338 D45 -2.15848 -0.00004 -0.00262 0.03445 0.03121 -2.12727 D46 -1.04121 0.00000 0.00706 -0.04172 -0.03480 -1.07601 D47 1.06220 0.00003 0.00777 -0.03794 -0.03033 1.03187 D48 -3.13155 0.00002 0.00637 -0.03851 -0.03233 3.11931 D49 3.12621 -0.00004 0.00388 -0.03285 -0.02886 3.09736 D50 -1.05356 -0.00002 0.00459 -0.02908 -0.02438 -1.07795 D51 1.03588 -0.00002 0.00319 -0.02964 -0.02638 1.00949 D52 1.07462 -0.00002 0.00016 0.03335 0.03359 1.10821 D53 -3.10515 0.00001 0.00088 0.03712 0.03806 -3.06709 D54 -1.01572 -0.00000 -0.00053 0.03656 0.03606 -0.97965 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.709885 0.001800 NO RMS Displacement 0.220529 0.001200 NO Predicted change in Energy=-9.918889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162636 0.879156 0.337355 2 6 0 0.245308 1.073377 1.605949 3 6 0 1.367265 0.347525 2.112059 4 6 0 2.104093 -0.555564 1.280949 5 6 0 1.697888 -0.752475 0.011313 6 6 0 0.486633 -0.112285 -0.534998 7 1 0 0.700302 0.332254 -1.517216 8 1 0 2.285847 -1.387418 -0.645919 9 1 0 2.965494 -1.071464 1.680023 10 8 0 1.667817 0.622704 3.339801 11 6 0 2.821578 0.066676 4.009902 12 1 0 2.820648 0.501604 5.006177 13 1 0 2.751860 -1.020401 4.084773 14 1 0 3.720479 0.372623 3.474084 15 1 0 -0.245925 1.769172 2.268471 16 6 0 -0.571304 -1.340646 -0.912556 17 8 0 -0.937570 -2.043978 -0.022759 18 6 0 -0.864054 -1.508020 -2.380195 19 6 0 -1.823723 -2.635651 -2.723174 20 1 0 -1.414309 -3.598083 -2.413292 21 1 0 -2.792661 -2.504947 -2.238930 22 1 0 -1.981759 -2.652324 -3.803034 23 1 0 -1.255520 -0.542463 -2.732549 24 1 0 0.086038 -1.586292 -2.917411 25 1 0 -1.000620 1.450625 -0.049394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346652 0.000000 3 C 2.402665 1.428914 0.000000 4 C 2.843739 2.492821 1.431513 0.000000 5 C 2.496011 2.826054 2.394252 1.347498 0.000000 6 C 1.471566 2.459204 2.827340 2.471910 1.474937 7 H 2.117356 3.241981 3.690082 3.254009 2.123256 8 H 3.478399 3.910271 3.385301 2.106617 1.086648 9 H 3.923376 3.464858 2.180487 1.080475 2.119711 10 O 3.525763 2.287549 1.293602 2.411954 3.601507 11 C 4.801381 3.664642 2.407428 2.889490 4.233485 12 H 5.553416 4.303586 3.242219 3.938068 5.270860 13 H 5.113291 4.100156 2.771269 2.914980 4.216126 14 H 5.017392 4.007218 2.719073 2.878206 4.165033 15 H 2.127974 1.079063 2.155905 3.449954 3.902803 16 C 2.580079 3.582908 3.969416 3.547614 2.519665 17 O 3.045474 3.710766 3.948290 3.628601 2.935094 18 C 3.684518 4.876847 5.348100 4.808435 3.585207 19 C 4.947718 6.064576 6.516227 5.982266 4.839991 20 H 5.401705 6.382097 6.616931 5.939991 4.864357 21 H 5.000643 6.067681 6.661282 6.337811 5.319754 22 H 5.737890 6.935255 7.429897 6.851093 5.630140 23 H 3.555237 4.866825 5.580439 5.234056 4.036769 24 H 4.090693 5.249760 5.538660 4.770867 3.445393 25 H 1.085527 2.105900 3.390514 3.928594 3.484146 6 7 8 9 10 6 C 0.000000 7 H 1.099100 0.000000 8 H 2.208040 2.496074 0.000000 9 H 3.459928 4.162194 2.443717 0.000000 10 O 4.116974 4.960953 4.506497 2.703522 0.000000 11 C 5.112740 5.926160 4.906940 2.597000 1.445465 12 H 6.043932 6.861428 5.983360 3.682230 2.029900 13 H 5.224770 6.117258 4.767737 2.414761 2.104740 14 H 5.173551 5.834053 4.704288 2.423642 2.072195 15 H 3.454847 4.158305 4.986743 4.327667 2.474782 16 C 1.664527 2.186592 2.869947 4.393503 5.191430 17 O 2.454013 3.250000 3.348107 4.367970 5.020562 18 C 2.679026 2.564868 3.597797 5.598339 6.608230 19 C 4.061186 4.078418 4.770917 6.691146 7.717991 20 H 4.392306 4.552151 4.658520 6.505514 7.772556 21 H 4.402497 4.557561 5.438548 7.111218 7.797455 22 H 4.819213 4.618021 5.457090 7.552374 8.664023 23 H 2.837143 2.463210 4.196339 6.129241 6.839367 24 H 2.830028 2.453300 3.168342 5.449102 6.821611 25 H 2.211429 2.509659 4.383058 5.008181 4.392340 11 12 13 14 15 11 C 0.000000 12 H 1.087073 0.000000 13 H 1.091880 1.780510 0.000000 14 H 1.090287 1.781471 1.803241 0.000000 15 H 3.916715 4.301818 4.479664 4.374496 0.000000 16 C 6.141888 7.066160 6.009932 6.371601 4.460468 17 O 5.903253 6.774539 5.615285 6.305972 4.502024 18 C 7.543002 8.495534 7.423505 7.669898 5.721203 19 C 8.614853 9.547534 8.360212 8.842731 6.841669 20 H 8.522359 9.475801 8.137952 8.763204 7.217441 21 H 8.785262 9.645733 8.540188 9.129070 6.713466 22 H 9.565927 10.517251 9.342795 9.727397 7.708821 23 H 7.902811 8.808694 7.922336 8.007511 5.601173 24 H 7.629098 8.638324 7.513815 7.609054 6.185686 25 H 5.744771 6.407927 6.105605 5.988802 2.458360 16 17 18 19 20 16 C 0.000000 17 O 1.191875 0.000000 18 C 1.505882 2.418710 0.000000 19 C 2.554198 2.903031 1.519918 0.000000 20 H 2.838818 2.890878 2.161536 1.090836 0.000000 21 H 2.837127 2.926648 2.175625 1.091062 1.767825 22 H 3.473434 3.968740 2.140833 1.091490 1.774216 23 H 2.101814 3.114258 1.099863 2.168957 3.076354 24 H 2.124119 3.104233 1.094259 2.187709 2.559781 25 H 2.953058 3.495273 3.768933 4.952196 5.590045 21 22 23 24 25 21 H 0.000000 22 H 1.767966 0.000000 23 H 2.541221 2.474848 0.000000 24 H 3.096962 2.489284 1.709833 0.000000 25 H 4.863335 5.646825 3.352118 4.316156 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 0.042999 1.551412 -0.282050 2 6 0 1.320049 1.472625 0.137957 3 6 0 2.031826 0.238761 0.025059 4 6 0 1.429547 -0.914381 -0.572230 5 6 0 0.151609 -0.838788 -0.992840 6 6 0 -0.666591 0.374399 -0.808006 7 1 0 -1.182894 0.632259 -1.743399 8 1 0 -0.294493 -1.687984 -1.503391 9 1 0 1.998721 -1.827496 -0.670649 10 8 0 3.250748 0.287525 0.455471 11 6 0 4.167386 -0.824871 0.347212 12 1 0 5.107164 -0.472938 0.765169 13 1 0 3.813996 -1.687555 0.915624 14 1 0 4.300422 -1.069279 -0.706967 15 1 0 1.840030 2.318099 0.561244 16 6 0 -1.923403 -0.048435 0.198117 17 8 0 -1.646808 -0.434583 1.291256 18 6 0 -3.290971 -0.010028 -0.431139 19 6 0 -4.436076 -0.404662 0.487092 20 1 0 -4.319542 -1.434214 0.828215 21 1 0 -4.493399 0.241306 1.364505 22 1 0 -5.376520 -0.320241 -0.060439 23 1 0 -3.431052 1.012460 -0.811396 24 1 0 -3.266846 -0.601514 -1.351446 25 1 0 -0.485353 2.497371 -0.215925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6426907 0.4333138 0.4183988 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.6435512580 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992269 0.123964 0.002848 0.005101 Ang= 14.26 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= 11395803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1929. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1938 87. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1929. Iteration 1 A^-1*A deviation from orthogonality is 5.42D-15 for 1932 106. Error on total polarization charges = 0.01706 SCF Done: E(RB3LYP) = -539.275688335 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0043 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 -0.000720975 -0.002083107 -0.000117277 2 6 -0.000799050 -0.003059658 -0.000778733 3 6 -0.000697002 0.000126919 -0.005937118 4 6 -0.001387865 0.000161690 0.007894598 5 6 0.000069137 0.004897074 -0.005581223 6 6 -0.001449929 -0.002016036 -0.010187612 7 1 0.000361152 -0.000923112 0.002214848 8 1 -0.003255246 -0.000699404 0.001183038 9 1 0.001083046 0.001011276 -0.001196070 10 8 -0.001432044 0.000996217 0.007277151 11 6 0.006964142 -0.002232162 0.001583991 12 1 -0.001818464 0.000367512 -0.001984380 13 1 -0.001756638 0.001943361 -0.001977723 14 1 -0.000155956 -0.001611087 0.000749594 15 1 -0.000028344 0.001820959 0.001032936 16 6 0.011914252 -0.003020203 0.004456401 17 8 -0.005378708 0.001462578 -0.002299943 18 6 -0.005818175 0.011838699 -0.000675046 19 6 0.001559413 -0.002431955 0.000605177 20 1 -0.001142797 -0.000519950 -0.000757850 21 1 0.000929812 0.000468024 0.000286062 22 1 0.000015953 -0.000970542 0.000692706 23 1 -0.001061724 -0.000326163 0.001627104 24 1 0.002960225 -0.003188786 0.002774606 25 1 0.001045786 -0.002012143 -0.000885237 ------------------------------------------------------------------- Cartesian Forces: Max 0.011914252 RMS 0.003409685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006708258 RMS 0.002005493 Search for a local minimum. Step number 103 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 103 87 DE= 2.27D-03 DEPred=-9.92D-05 R=-2.29D+01 Trust test=-2.29D+01 RLast= 6.31D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 -1 ITU= -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 0 ITU= 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 1 ITU= -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00046 0.00163 0.00370 0.00440 Eigenvalues --- 0.00820 0.01125 0.01412 0.01543 0.01708 Eigenvalues --- 0.02038 0.02101 0.02343 0.02856 0.03393 Eigenvalues --- 0.03720 0.04002 0.04995 0.05089 0.05254 Eigenvalues --- 0.05807 0.06743 0.09532 0.09974 0.10237 Eigenvalues --- 0.10473 0.11396 0.11794 0.13835 0.14302 Eigenvalues --- 0.15392 0.15781 0.15995 0.16140 0.16360 Eigenvalues --- 0.16797 0.17149 0.17511 0.19034 0.21844 Eigenvalues --- 0.22318 0.24592 0.25338 0.28955 0.31828 Eigenvalues --- 0.32637 0.33094 0.33518 0.34316 0.34695 Eigenvalues --- 0.34840 0.34961 0.35027 0.35289 0.35465 Eigenvalues --- 0.35576 0.35721 0.35864 0.36655 0.38043 Eigenvalues --- 0.39559 0.40226 0.41455 0.44250 0.49336 Eigenvalues --- 0.51760 0.56474 0.85561 1.16154 RFO step: Lambda=-3.91550251D-04 EMin= 1.75085794D-05 Quartic linear search produced a step of -0.97397. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.134 Iteration 1 RMS(Cart)= 0.17446542 RMS(Int)= 0.00709478 Iteration 2 RMS(Cart)= 0.01757412 RMS(Int)= 0.00038788 Iteration 3 RMS(Cart)= 0.00013993 RMS(Int)= 0.00038164 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54480 0.00185 0.00210 0.00196 0.00426 2.54906 R2 2.78086 0.00221 -0.00212 0.00048 -0.00139 2.77947 R3 4.87564 -0.00671 -0.14947 -0.00615 -0.15563 4.72002 R4 2.05135 -0.00155 -0.00396 0.00013 -0.00383 2.04752 R5 2.70026 0.00053 0.00052 -0.00205 -0.00156 2.69869 R6 2.03913 0.00182 0.00475 0.00090 0.00564 2.04478 R7 2.70517 -0.00246 -0.00744 -0.00034 -0.00799 2.69718 R8 2.44455 0.00565 0.01373 -0.00035 0.01338 2.45794 R9 2.54640 0.00434 0.00893 -0.00035 0.00840 2.55480 R10 2.04180 -0.00006 -0.00115 0.00055 -0.00059 2.04121 R11 2.78723 -0.00404 -0.01554 0.00283 -0.01272 2.77451 R12 2.05347 -0.00207 -0.00533 -0.00040 -0.00573 2.04773 R13 2.07700 -0.00228 -0.01477 -0.00149 -0.01626 2.06073 R14 2.73153 0.00242 0.01582 0.00284 0.01867 2.75020 R15 2.05427 -0.00167 -0.00497 -0.00042 -0.00538 2.04889 R16 2.06335 -0.00197 -0.00617 -0.00206 -0.00823 2.05512 R17 2.06034 -0.00094 -0.00391 -0.00044 -0.00436 2.05599 R18 2.25232 -0.00092 -0.00520 0.00222 -0.00298 2.24934 R19 2.84570 -0.00450 -0.00629 -0.00044 -0.00673 2.83897 R20 2.87223 0.00153 0.00669 -0.00009 0.00659 2.87882 R21 2.07844 -0.00043 -0.00563 0.00041 -0.00521 2.07322 R22 2.06785 0.00143 0.00417 0.00199 0.00617 2.07402 R23 2.06138 -0.00018 -0.00082 -0.00066 -0.00148 2.05990 R24 2.06181 -0.00064 -0.00160 0.00063 -0.00098 2.06083 R25 2.06262 -0.00068 -0.00194 0.00020 -0.00174 2.06088 A1 2.11994 0.00211 0.00105 -0.00063 -0.00010 2.11984 A2 2.25034 -0.00020 -0.11169 0.01931 -0.09111 2.15923 A3 2.08697 0.00067 0.01259 -0.00179 0.01117 2.09813 A4 0.64856 -0.00199 0.04359 -0.00150 0.03970 0.68826 A5 2.07610 -0.00279 -0.01571 0.00256 -0.01263 2.06347 A6 1.72952 -0.00022 0.02585 -0.00895 0.01682 1.74634 A7 2.09238 -0.00075 -0.00496 0.00348 -0.00062 2.09176 A8 2.13351 0.00068 0.00345 -0.00081 0.00220 2.13571 A9 2.05729 0.00006 0.00151 -0.00269 -0.00162 2.05567 A10 2.11645 -0.00107 -0.00494 -0.00057 -0.00514 2.11130 A11 1.99383 0.00529 0.01481 0.00007 0.01463 2.00847 A12 2.17200 -0.00419 -0.00938 0.00082 -0.00881 2.16318 A13 2.07608 0.00083 0.00108 -0.00137 0.00002 2.07611 A14 2.09110 0.00034 0.00873 0.00315 0.01180 2.10289 A15 2.11597 -0.00117 -0.01001 -0.00182 -0.01191 2.10406 A16 2.13309 0.00151 -0.00370 0.00420 0.00074 2.13383 A17 2.08536 0.00041 0.00581 0.00073 0.00608 2.09144 A18 2.06456 -0.00189 -0.00378 -0.00476 -0.00897 2.05558 A19 2.02104 -0.00277 -0.00819 -0.00233 -0.00920 2.01185 A20 1.92095 0.00106 0.03725 -0.00030 0.03664 1.95759 A21 1.92507 0.00054 0.02993 -0.00360 0.02625 1.95132 A22 2.14553 -0.00577 -0.02025 0.00138 -0.01886 2.12666 A23 1.84448 -0.00269 -0.01782 -0.00307 -0.02090 1.82359 A24 1.94314 -0.00414 -0.02861 0.00118 -0.02744 1.91571 A25 1.89896 0.00311 0.01825 -0.00107 0.01719 1.91615 A26 1.91286 0.00222 0.01587 0.00076 0.01661 1.92947 A27 1.91647 0.00129 0.01059 -0.00003 0.01057 1.92704 A28 1.94520 0.00013 0.00081 0.00195 0.00275 1.94795 A29 1.76676 0.00388 -0.01399 0.02367 0.00874 1.77550 A30 2.21250 -0.00462 -0.04307 -0.03304 -0.07692 2.13559 A31 2.21713 -0.00057 -0.00066 0.00307 0.00162 2.21875 A32 2.00990 -0.00187 -0.02053 0.00046 -0.02013 1.98977 A33 1.85860 0.00070 0.00367 0.00155 0.00523 1.86383 A34 1.89403 -0.00145 -0.02971 -0.00433 -0.03412 1.85991 A35 1.93295 0.00106 0.02040 -0.00097 0.01944 1.95239 A36 1.96531 0.00045 -0.01184 -0.00068 -0.01264 1.95267 A37 1.78702 0.00151 0.04383 0.00452 0.04839 1.83541 A38 1.93210 0.00207 0.00856 0.00168 0.01023 1.94232 A39 1.95163 -0.00174 -0.01043 -0.00098 -0.01140 1.94023 A40 1.90287 0.00111 0.00956 0.00138 0.01094 1.91381 A41 1.88907 -0.00034 -0.00252 0.00048 -0.00203 1.88704 A42 1.89855 -0.00141 -0.00735 -0.00141 -0.00878 1.88977 A43 1.88846 0.00024 0.00190 -0.00125 0.00066 1.88912 D1 0.04603 0.00083 0.02073 -0.00212 0.01837 0.06440 D2 -3.09919 0.00058 0.02092 -0.00896 0.01164 -3.08755 D3 0.83190 -0.00063 0.05759 -0.00327 0.05517 0.88708 D4 -2.31331 -0.00087 0.05779 -0.01010 0.04844 -2.26487 D5 -3.11608 -0.00027 -0.03162 0.00579 -0.02569 3.14142 D6 0.02190 -0.00052 -0.03142 -0.00105 -0.03242 -0.01052 D7 -0.12203 -0.00132 -0.09971 0.02035 -0.07901 -0.20105 D8 -2.31984 -0.00075 -0.16855 0.02742 -0.14099 -2.46083 D9 -2.11787 0.00163 0.07379 -0.01228 0.06171 -2.05617 D10 1.96750 0.00220 0.00495 -0.00521 -0.00027 1.96724 D11 3.03994 -0.00026 -0.04884 0.01254 -0.03607 3.00387 D12 0.84213 0.00031 -0.11768 0.01960 -0.09804 0.74409 D13 0.55750 0.00186 -0.10705 -0.00295 -0.11054 0.44697 D14 -2.99983 -0.00074 -0.21424 -0.01295 -0.22774 3.05561 D15 2.17327 0.00446 0.05116 -0.03002 0.02176 2.19503 D16 -1.38406 0.00186 -0.05604 -0.04002 -0.09545 -1.47951 D17 -1.89512 0.00124 -0.04060 -0.01045 -0.05111 -1.94623 D18 0.83074 -0.00135 -0.14779 -0.02044 -0.16832 0.66242 D19 0.03880 -0.00004 0.05835 -0.01950 0.03906 0.07786 D20 3.13648 0.00048 0.07227 -0.01178 0.06063 -3.08607 D21 -3.09933 0.00020 0.05816 -0.01296 0.04548 -3.05385 D22 -0.00165 0.00072 0.07208 -0.00524 0.06705 0.06540 D23 -0.03899 -0.00009 -0.05082 0.02165 -0.02917 -0.06816 D24 3.11170 -0.00048 -0.08252 0.02711 -0.05544 3.05625 D25 -3.13202 -0.00092 -0.06664 0.01314 -0.05334 3.09783 D26 0.01867 -0.00131 -0.09834 0.01859 -0.07962 -0.06095 D27 -3.06599 -0.00187 -0.09475 0.01523 -0.07949 3.13771 D28 0.03008 -0.00123 -0.08023 0.02320 -0.05706 -0.02698 D29 -0.04554 -0.00072 -0.03584 -0.00232 -0.03827 -0.08381 D30 3.07513 0.00124 0.05026 0.00727 0.05768 3.13282 D31 3.08682 -0.00032 -0.00394 -0.00783 -0.01185 3.07498 D32 -0.07569 0.00164 0.08217 0.00176 0.08410 0.00842 D33 0.12248 0.00118 0.10748 -0.01784 0.08974 0.21222 D34 2.31819 0.00087 0.17997 -0.02324 0.15687 2.47506 D35 -2.99843 -0.00078 0.02272 -0.02739 -0.00451 -3.00294 D36 -0.80272 -0.00109 0.09521 -0.03278 0.06262 -0.74010 D37 3.11427 0.00088 0.05810 0.01262 0.07070 -3.09822 D38 -1.09328 -0.00030 0.05195 0.01232 0.06429 -1.02899 D39 1.05717 -0.00074 0.04634 0.01483 0.06118 1.11835 D40 -2.52884 0.00022 0.05922 -0.00323 0.05589 -2.47295 D41 -0.37897 0.00088 0.07455 -0.00300 0.07142 -0.30755 D42 1.53357 0.00229 0.11303 0.00098 0.11381 1.64738 D43 0.09351 -0.00246 -0.08399 -0.01481 -0.09861 -0.00510 D44 2.24338 -0.00180 -0.06865 -0.01458 -0.08308 2.16029 D45 -2.12727 -0.00038 -0.03017 -0.01060 -0.04069 -2.16796 D46 -1.07601 0.00134 0.03329 0.00545 0.03874 -1.03727 D47 1.03187 0.00116 0.02887 0.00655 0.03542 1.06729 D48 3.11931 0.00111 0.03094 0.00529 0.03623 -3.12765 D49 3.09736 0.00095 0.02777 0.00382 0.03160 3.12896 D50 -1.07795 0.00077 0.02336 0.00492 0.02828 -1.04967 D51 1.00949 0.00072 0.02542 0.00367 0.02908 1.03857 D52 1.10821 -0.00186 -0.03273 -0.00076 -0.03348 1.07473 D53 -3.06709 -0.00204 -0.03715 0.00034 -0.03680 -3.10389 D54 -0.97965 -0.00209 -0.03508 -0.00092 -0.03600 -1.01565 Item Value Threshold Converged? Maximum Force 0.006708 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.619675 0.001800 NO RMS Displacement 0.186492 0.001200 NO Predicted change in Energy=-2.803152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094575 0.910614 0.193130 2 6 0 0.239222 1.077596 1.489371 3 6 0 1.355432 0.371571 2.032541 4 6 0 2.185926 -0.439707 1.202329 5 6 0 1.855669 -0.597307 -0.099145 6 6 0 0.617378 -0.048178 -0.665466 7 1 0 0.769346 0.337018 -1.674280 8 1 0 2.480623 -1.203515 -0.744254 9 1 0 3.072968 -0.907033 1.604211 10 8 0 1.554970 0.551103 3.305227 11 6 0 2.647996 -0.101261 4.010735 12 1 0 2.524669 0.204259 5.043686 13 1 0 2.553228 -1.180668 3.917970 14 1 0 3.600539 0.252238 3.621627 15 1 0 -0.305523 1.742305 2.146823 16 6 0 -0.410979 -1.322309 -0.880451 17 8 0 -0.705848 -1.999850 0.052715 18 6 0 -0.887671 -1.473081 -2.297137 19 6 0 -1.845478 -2.638801 -2.508012 20 1 0 -1.382004 -3.586438 -2.233444 21 1 0 -2.750087 -2.518134 -1.911012 22 1 0 -2.134155 -2.690933 -3.558389 23 1 0 -1.340464 -0.515461 -2.582759 24 1 0 0.010396 -1.563526 -2.921516 25 1 0 -0.940407 1.443203 -0.225072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348905 0.000000 3 C 2.403439 1.428086 0.000000 4 C 2.835936 2.484805 1.427286 0.000000 5 C 2.482478 2.818081 2.394379 1.351941 0.000000 6 C 1.470831 2.460425 2.828455 2.470283 1.468205 7 H 2.136022 3.292138 3.753027 3.299224 2.129345 8 H 3.461195 3.900823 3.384899 2.111737 1.083614 9 H 3.915139 3.461510 2.183626 1.080160 2.116405 10 O 3.540536 2.303415 1.300683 2.408732 3.605415 11 C 4.808293 3.680919 2.409884 2.866216 4.214850 12 H 5.557632 4.314990 3.234518 3.909663 5.247741 13 H 5.025808 4.043818 2.720110 2.838773 4.118751 14 H 5.083494 4.065241 2.753169 2.886680 4.196480 15 H 2.133806 1.082049 2.156559 3.443917 3.897296 16 C 2.497725 3.434875 3.804598 3.443963 2.504747 17 O 2.977276 3.525310 3.713789 3.481094 2.924305 18 C 3.537291 4.702498 5.213479 4.770862 3.622714 19 C 4.791678 5.842658 6.318607 5.903801 4.865062 20 H 5.269650 6.183926 6.431020 5.868269 4.896188 21 H 4.820318 5.781682 6.384144 6.194916 5.308995 22 H 5.586136 6.731613 7.267369 6.811428 5.680522 23 H 3.360281 4.649245 5.418088 5.173786 4.048493 24 H 3.979121 5.146242 5.486019 4.796040 3.507761 25 H 1.083502 2.112938 3.393536 3.918773 3.463752 6 7 8 9 10 6 C 0.000000 7 H 1.090493 0.000000 8 H 2.193785 2.483276 0.000000 9 H 3.452388 4.195574 2.440094 0.000000 10 O 4.123666 5.045645 4.509303 2.706277 0.000000 11 C 5.098340 6.003399 4.883942 2.573174 1.455343 12 H 6.024608 6.944772 5.956846 3.655898 2.020608 13 H 5.102737 6.062908 4.662844 2.387150 2.090694 14 H 5.231507 6.005786 4.736491 2.385835 2.091359 15 H 3.459270 4.210820 4.979839 4.327542 2.494454 16 C 1.651408 2.185566 2.897244 4.299289 4.989443 17 O 2.464901 3.258782 3.379779 4.228574 4.711423 18 C 2.637778 2.531820 3.718806 5.588165 6.438191 19 C 4.021439 4.048199 4.887335 6.640822 7.452000 20 H 4.356073 4.509377 4.776599 6.461701 7.511454 21 H 4.357969 4.538099 5.518141 6.990022 7.427173 22 H 4.787911 4.598769 5.606063 7.546447 8.439767 23 H 2.779840 2.450174 4.295838 6.096099 6.647517 24 H 2.784685 2.396596 3.312416 5.503865 6.754976 25 H 2.201104 2.499420 4.356387 4.997706 4.414268 11 12 13 14 15 11 C 0.000000 12 H 1.084224 0.000000 13 H 1.087523 1.784958 0.000000 14 H 1.087982 1.783830 1.799416 0.000000 15 H 3.949199 4.332135 4.455692 4.433133 0.000000 16 C 5.896778 6.785562 5.641935 6.232190 4.308988 17 O 5.524385 6.340673 5.121799 6.029428 4.306887 18 C 7.360168 8.267117 7.110052 7.625780 5.516012 19 C 8.314113 9.176564 7.922626 8.694233 6.575184 20 H 8.208357 9.087800 7.688541 8.593196 6.981479 21 H 8.369448 9.143430 7.993184 8.866539 6.371284 22 H 9.320247 10.202082 8.952563 9.648917 7.452982 23 H 7.717093 8.580205 7.606761 7.968518 5.342056 24 H 7.559845 8.537628 7.306924 7.681071 6.059405 25 H 5.762296 6.426628 6.021210 6.069240 2.473545 16 17 18 19 20 16 C 0.000000 17 O 1.190298 0.000000 18 C 1.502320 2.415026 0.000000 19 C 2.537695 2.874776 1.523407 0.000000 20 H 2.810651 2.863734 2.171336 1.090051 0.000000 21 H 2.821964 2.881624 2.170213 1.090545 1.765471 22 H 3.466095 3.944329 2.151196 1.090570 1.767240 23 H 2.100666 3.090610 1.097103 2.183850 3.091059 24 H 2.098020 3.090217 1.097522 2.184371 2.550372 25 H 2.890999 3.462196 3.577841 4.763794 5.433770 21 22 23 24 25 21 H 0.000000 22 H 1.767224 0.000000 23 H 2.539484 2.512862 0.000000 24 H 3.090739 2.505146 1.742991 0.000000 25 H 4.670067 5.443080 3.091133 4.149127 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.045270 1.590775 -0.118810 2 6 0 1.210897 1.453579 0.353173 3 6 0 1.962219 0.279233 0.043567 4 6 0 1.440944 -0.715023 -0.837836 5 6 0 0.185565 -0.570389 -1.318304 6 6 0 -0.698543 0.518925 -0.885437 7 1 0 -1.295267 0.908512 -1.710856 8 1 0 -0.221466 -1.312506 -1.994919 9 1 0 2.046130 -1.561113 -1.128743 10 8 0 3.136720 0.213945 0.598602 11 6 0 4.023968 -0.920158 0.387357 12 1 0 4.888775 -0.706707 1.005490 13 1 0 3.536164 -1.834871 0.716071 14 1 0 4.310591 -0.973322 -0.660844 15 1 0 1.687750 2.211985 0.960018 16 6 0 -1.816859 -0.152661 0.127227 17 8 0 -1.451142 -0.733718 1.099561 18 6 0 -3.234944 0.074083 -0.313895 19 6 0 -4.277882 -0.531471 0.616885 20 1 0 -4.149086 -1.610117 0.707141 21 1 0 -4.213934 -0.097549 1.615339 22 1 0 -5.276644 -0.337995 0.223967 23 1 0 -3.363811 1.158252 -0.421628 24 1 0 -3.313710 -0.326960 -1.332480 25 1 0 -0.620680 2.479223 0.112575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4330583 0.4574583 0.4456969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.4463344309 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.75D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999168 0.040770 0.000848 -0.000284 Ang= 4.67 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996001 -0.089153 -0.002260 -0.005374 Ang= -10.25 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= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 649. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1459 253. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1487 650. Error on total polarization charges = 0.01613 SCF Done: E(RB3LYP) = -539.277868257 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505494 0.000259881 0.000941094 2 6 -0.000826565 0.000739919 -0.000424027 3 6 0.000244816 -0.000684054 0.000238465 4 6 0.000100234 -0.000100813 -0.000287855 5 6 -0.000655444 -0.000343599 -0.000269680 6 6 0.000592705 -0.000069134 0.001077433 7 1 0.000333065 0.000463142 -0.000328699 8 1 0.000253154 0.000218510 -0.000005766 9 1 0.000079490 0.000262818 -0.000086548 10 8 0.000401355 0.000073499 -0.000021366 11 6 -0.000628239 0.000609078 -0.000073309 12 1 0.000067220 -0.000094957 0.000154875 13 1 0.000010348 -0.000440091 -0.000032208 14 1 0.000124350 0.000086242 -0.000123225 15 1 -0.000094876 -0.000167983 -0.000221624 16 6 -0.000775387 0.000050786 0.000438944 17 8 0.000235893 0.000164021 -0.000805593 18 6 0.000196213 -0.001375417 -0.000251510 19 6 -0.000437488 0.000334409 -0.000092757 20 1 0.000085084 -0.000028903 0.000081774 21 1 0.000194700 -0.000122648 -0.000000902 22 1 0.000044343 0.000092733 -0.000018580 23 1 0.000374561 -0.000196128 0.000088584 24 1 -0.000521235 0.000177114 0.000072842 25 1 0.000096210 0.000091576 -0.000050360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375417 RMS 0.000396559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161617 RMS 0.000288520 Search for a local minimum. Step number 104 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 104 87 DE= 9.10D-05 DEPred=-2.80D-04 R=-3.25D-01 Trust test=-3.25D-01 RLast= 1.28D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 1 ITU= -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 1 ITU= 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 1 ITU= 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89786. Iteration 1 RMS(Cart)= 0.04947020 RMS(Int)= 0.00043285 Iteration 2 RMS(Cart)= 0.00102561 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54906 -0.00067 -0.00189 0.00000 -0.00189 2.54718 R2 2.77947 -0.00010 -0.00071 0.00000 -0.00070 2.77876 R3 4.72002 0.00104 0.00194 0.00000 0.00194 4.72195 R4 2.04752 -0.00001 -0.00021 0.00000 -0.00021 2.04731 R5 2.69869 0.00060 0.00189 0.00000 0.00189 2.70058 R6 2.04478 -0.00019 -0.00069 0.00000 -0.00069 2.04408 R7 2.69718 0.00015 0.00031 0.00000 0.00031 2.69749 R8 2.45794 -0.00008 0.00064 0.00000 0.00064 2.45858 R9 2.55480 -0.00028 0.00070 0.00000 0.00070 2.55549 R10 2.04121 -0.00008 -0.00053 0.00000 -0.00053 2.04068 R11 2.77451 -0.00058 -0.00290 0.00000 -0.00290 2.77160 R12 2.04773 0.00003 0.00024 0.00000 0.00024 2.04797 R13 2.06073 0.00051 0.00099 0.00000 0.00099 2.06172 R14 2.75020 -0.00040 -0.00217 0.00000 -0.00217 2.74803 R15 2.04889 0.00011 0.00026 0.00000 0.00026 2.04914 R16 2.05512 0.00045 0.00170 0.00000 0.00170 2.05682 R17 2.05599 0.00018 0.00030 0.00000 0.00030 2.05629 R18 2.24934 -0.00078 -0.00212 0.00000 -0.00212 2.24722 R19 2.83897 0.00025 0.00024 0.00000 0.00024 2.83921 R20 2.87882 -0.00014 0.00024 0.00000 0.00024 2.87906 R21 2.07322 -0.00034 -0.00051 0.00000 -0.00051 2.07272 R22 2.07402 -0.00049 -0.00169 0.00000 -0.00169 2.07233 R23 2.05990 0.00007 0.00057 0.00000 0.00057 2.06047 R24 2.06083 -0.00017 -0.00060 0.00000 -0.00060 2.06023 R25 2.06088 0.00000 -0.00023 0.00000 -0.00023 2.06065 A1 2.11984 -0.00016 0.00106 0.00000 0.00106 2.12090 A2 2.15923 -0.00020 -0.02116 0.00000 -0.02115 2.13808 A3 2.09813 0.00005 0.00158 0.00000 0.00158 2.09971 A4 0.68826 0.00083 0.00455 0.00000 0.00452 0.69278 A5 2.06347 0.00013 -0.00314 0.00000 -0.00313 2.06034 A6 1.74634 -0.00021 0.00874 0.00000 0.00873 1.75507 A7 2.09176 -0.00015 -0.00402 0.00000 -0.00400 2.08775 A8 2.13571 -0.00011 0.00120 0.00000 0.00120 2.13691 A9 2.05567 0.00025 0.00285 0.00000 0.00284 2.05851 A10 2.11130 0.00004 0.00006 0.00000 0.00007 2.11137 A11 2.00847 -0.00011 0.00051 0.00000 0.00051 2.00897 A12 2.16318 0.00007 -0.00073 0.00000 -0.00074 2.16245 A13 2.07611 -0.00007 0.00097 0.00000 0.00098 2.07708 A14 2.10289 0.00003 -0.00254 0.00000 -0.00255 2.10035 A15 2.10406 0.00004 0.00147 0.00000 0.00147 2.10552 A16 2.13383 -0.00020 -0.00407 0.00000 -0.00407 2.12976 A17 2.09144 -0.00001 -0.00010 0.00000 -0.00011 2.09133 A18 2.05558 0.00023 0.00457 0.00000 0.00457 2.06015 A19 2.01185 0.00056 0.00071 0.00000 0.00072 2.01257 A20 1.95759 -0.00033 0.00145 0.00000 0.00144 1.95903 A21 1.95132 -0.00025 0.00402 0.00000 0.00401 1.95534 A22 2.12666 -0.00009 -0.00173 0.00000 -0.00173 2.12494 A23 1.82359 0.00027 0.00234 0.00000 0.00234 1.82592 A24 1.91571 0.00003 -0.00174 0.00000 -0.00174 1.91397 A25 1.91615 -0.00015 0.00139 0.00000 0.00139 1.91755 A26 1.92947 -0.00010 -0.00029 0.00000 -0.00029 1.92918 A27 1.92704 -0.00000 0.00028 0.00000 0.00028 1.92732 A28 1.94795 -0.00004 -0.00172 0.00000 -0.00172 1.94623 A29 1.77550 -0.00029 -0.02075 0.00000 -0.02074 1.75476 A30 2.13559 0.00116 0.02935 0.00000 0.02936 2.16494 A31 2.21875 -0.00077 -0.00207 0.00000 -0.00207 2.21668 A32 1.98977 0.00022 -0.00085 0.00000 -0.00085 1.98893 A33 1.86383 -0.00026 -0.00131 0.00000 -0.00131 1.86252 A34 1.85991 0.00011 0.00324 0.00000 0.00324 1.86315 A35 1.95239 0.00002 0.00135 0.00000 0.00135 1.95374 A36 1.95267 -0.00002 0.00044 0.00000 0.00044 1.95311 A37 1.83541 -0.00011 -0.00304 0.00000 -0.00304 1.83237 A38 1.94232 -0.00011 -0.00130 0.00000 -0.00130 1.94103 A39 1.94023 0.00008 0.00063 0.00000 0.00063 1.94085 A40 1.91381 -0.00012 -0.00101 0.00000 -0.00101 1.91280 A41 1.88704 -0.00003 -0.00050 0.00000 -0.00050 1.88653 A42 1.88977 0.00012 0.00111 0.00000 0.00111 1.89088 A43 1.88912 0.00007 0.00116 0.00000 0.00116 1.89028 D1 0.06440 -0.00027 0.00261 0.00000 0.00261 0.06701 D2 -3.08755 -0.00028 0.00884 0.00000 0.00883 -3.07871 D3 0.88708 0.00065 0.00356 0.00000 0.00357 0.89064 D4 -2.26487 0.00063 0.00978 0.00000 0.00979 -2.25508 D5 3.14142 0.00009 -0.00608 0.00000 -0.00608 3.13534 D6 -0.01052 0.00007 0.00015 0.00000 0.00015 -0.01038 D7 -0.20105 0.00013 -0.02097 0.00000 -0.02097 -0.22202 D8 -2.46083 0.00029 -0.02879 0.00000 -0.02879 -2.48962 D9 -2.05617 0.00003 0.01262 0.00000 0.01263 -2.04354 D10 1.96724 0.00019 0.00481 0.00000 0.00480 1.97204 D11 3.00387 -0.00022 -0.01264 0.00000 -0.01263 2.99124 D12 0.74409 -0.00006 -0.02046 0.00000 -0.02045 0.72364 D13 0.44697 -0.00022 0.00056 0.00000 0.00055 0.44752 D14 3.05561 -0.00040 0.00698 0.00000 0.00698 3.06259 D15 2.19503 0.00012 0.02762 0.00000 0.02763 2.22266 D16 -1.47951 -0.00007 0.03404 0.00000 0.03405 -1.44546 D17 -1.94623 0.00014 0.00847 0.00000 0.00846 -1.93777 D18 0.66242 -0.00004 0.01488 0.00000 0.01489 0.67730 D19 0.07786 0.00020 0.01872 0.00000 0.01873 0.09659 D20 -3.08607 -0.00000 0.01218 0.00000 0.01218 -3.07389 D21 -3.05385 0.00021 0.01278 0.00000 0.01279 -3.04106 D22 0.06540 0.00001 0.00624 0.00000 0.00624 0.07164 D23 -0.06816 -0.00009 -0.02066 0.00000 -0.02066 -0.08882 D24 3.05625 -0.00026 -0.02629 0.00000 -0.02629 3.02996 D25 3.09783 0.00014 -0.01354 0.00000 -0.01354 3.08429 D26 -0.06095 -0.00004 -0.01917 0.00000 -0.01917 -0.08012 D27 3.13771 0.00006 -0.01598 0.00000 -0.01598 3.12173 D28 -0.02698 -0.00015 -0.02273 0.00000 -0.02273 -0.04970 D29 -0.08381 0.00004 0.00132 0.00000 0.00132 -0.08249 D30 3.13282 -0.00023 -0.00546 0.00000 -0.00546 3.12736 D31 3.07498 0.00022 0.00701 0.00000 0.00701 3.08198 D32 0.00842 -0.00005 0.00023 0.00000 0.00023 0.00865 D33 0.21222 -0.00001 0.01851 0.00000 0.01852 0.23073 D34 2.47506 -0.00022 0.02506 0.00000 0.02507 2.50013 D35 -3.00294 0.00024 0.02499 0.00000 0.02499 -2.97795 D36 -0.74010 0.00003 0.03154 0.00000 0.03154 -0.70856 D37 -3.09822 0.00005 -0.00992 0.00000 -0.00992 -3.10814 D38 -1.02899 0.00010 -0.00983 0.00000 -0.00983 -1.03882 D39 1.11835 -0.00003 -0.01221 0.00000 -0.01221 1.10614 D40 -2.47295 0.00010 0.00440 0.00000 0.00441 -2.46854 D41 -0.30755 0.00009 0.00460 0.00000 0.00460 -0.30295 D42 1.64738 -0.00010 0.00201 0.00000 0.00202 1.64940 D43 -0.00510 0.00026 0.01112 0.00000 0.01111 0.00601 D44 2.16029 0.00025 0.01131 0.00000 0.01131 2.17160 D45 -2.16796 0.00006 0.00872 0.00000 0.00872 -2.15924 D46 -1.03727 -0.00016 -0.00410 0.00000 -0.00410 -1.04137 D47 1.06729 -0.00021 -0.00519 0.00000 -0.00519 1.06211 D48 -3.12765 -0.00016 -0.00400 0.00000 -0.00400 -3.13165 D49 3.12896 0.00000 -0.00277 0.00000 -0.00277 3.12619 D50 -1.04967 -0.00005 -0.00386 0.00000 -0.00386 -1.05353 D51 1.03857 0.00000 -0.00267 0.00000 -0.00267 1.03590 D52 1.07473 0.00014 -0.00011 0.00000 -0.00011 1.07462 D53 -3.10389 0.00008 -0.00120 0.00000 -0.00120 -3.10509 D54 -1.01565 0.00014 -0.00002 0.00000 -0.00002 -1.01567 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.166035 0.001800 NO RMS Displacement 0.049927 0.001200 NO Predicted change in Energy=-6.356918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086644 0.953139 0.184961 2 6 0 0.241562 1.102029 1.483794 3 6 0 1.351303 0.378190 2.019341 4 6 0 2.190254 -0.410279 1.175486 5 6 0 1.862375 -0.550281 -0.128982 6 6 0 0.619141 -0.002468 -0.681602 7 1 0 0.755135 0.380577 -1.694072 8 1 0 2.497082 -1.135011 -0.784517 9 1 0 3.084278 -0.869400 1.570547 10 8 0 1.541720 0.526188 3.297817 11 6 0 2.614503 -0.163413 3.996575 12 1 0 2.496659 0.127822 5.034424 13 1 0 2.491693 -1.239180 3.885615 14 1 0 3.577896 0.169575 3.615722 15 1 0 -0.303984 1.758199 2.148518 16 6 0 -0.411036 -1.288888 -0.869477 17 8 0 -0.712840 -1.935170 0.082035 18 6 0 -0.871183 -1.493986 -2.284945 19 6 0 -1.831020 -2.664124 -2.460015 20 1 0 -1.371643 -3.601663 -2.145582 21 1 0 -2.739760 -2.519572 -1.875302 22 1 0 -2.110222 -2.754132 -3.510266 23 1 0 -1.316085 -0.546435 -2.612447 24 1 0 0.031323 -1.610047 -2.896997 25 1 0 -0.929336 1.492035 -0.231202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347907 0.000000 3 C 2.400668 1.429084 0.000000 4 C 2.832721 2.485866 1.427449 0.000000 5 C 2.481432 2.821030 2.395526 1.352310 0.000000 6 C 1.470458 2.459963 2.824191 2.466471 1.466669 7 H 2.137097 3.298952 3.760965 3.304449 2.131193 8 H 3.460621 3.903455 3.385884 2.112107 1.083739 9 H 3.911041 3.460505 2.181994 1.079882 2.117376 10 O 3.538887 2.304926 1.301023 2.408703 3.606182 11 C 4.803258 3.680525 2.408000 2.863472 4.211364 12 H 5.556247 4.317582 3.235003 3.908303 5.246227 13 H 5.014870 4.038948 2.720176 2.850043 4.121603 14 H 5.080644 4.067642 2.747666 2.866450 4.181389 15 H 2.133287 1.081683 2.158956 3.445332 3.899897 16 C 2.498751 3.417638 3.772301 3.423527 2.502453 17 O 2.957202 3.478561 3.655882 3.456715 2.931583 18 C 3.564317 4.709659 5.193396 4.745671 3.607090 19 C 4.808674 5.833793 6.280724 5.870888 4.852135 20 H 5.275308 6.156258 6.371832 5.822502 4.882262 21 H 4.831504 5.769558 6.348391 6.169397 5.301640 22 H 5.611902 6.733610 7.236723 6.778202 5.663177 23 H 3.403784 4.682189 5.424330 5.163467 4.033637 24 H 4.010275 5.156635 5.464963 4.762935 3.483930 25 H 1.083389 2.112893 3.392184 3.915279 3.460513 6 7 8 9 10 6 C 0.000000 7 H 1.091015 0.000000 8 H 2.195429 2.481669 0.000000 9 H 3.449731 4.200606 2.441654 0.000000 10 O 4.119029 5.055579 4.509739 2.703814 0.000000 11 C 5.088489 6.011376 4.880229 2.569965 1.454193 12 H 6.017890 6.954815 5.954395 3.652149 2.021486 13 H 5.088751 6.064006 4.671297 2.418147 2.089134 14 H 5.220232 6.017177 4.715105 2.346459 2.091470 15 H 3.458567 4.217236 4.981901 4.326506 2.499073 16 C 1.658746 2.197049 2.913425 4.283329 4.947130 17 O 2.468330 3.266832 3.419761 4.215404 4.634930 18 C 2.648849 2.551083 3.704775 5.558830 6.408621 19 C 4.031186 4.067563 4.886507 6.605045 7.396357 20 H 4.365852 4.537100 4.785802 6.413275 7.426804 21 H 4.363823 4.545107 5.525517 6.965368 7.373526 22 H 4.798169 4.619008 5.592720 7.506644 8.393282 23 H 2.787322 2.448002 4.269426 6.079880 6.651977 24 H 2.799610 2.435881 3.281494 5.461505 6.724620 25 H 2.198677 2.492543 4.352916 4.993173 4.415083 11 12 13 14 15 11 C 0.000000 12 H 1.084359 0.000000 13 H 1.088425 1.785631 0.000000 14 H 1.088143 1.784245 1.799241 0.000000 15 H 3.952908 4.339376 4.451697 4.443581 0.000000 16 C 5.839439 6.731850 5.571285 6.177030 4.290046 17 O 5.434515 6.251637 5.022017 5.943678 4.251881 18 C 7.306020 8.218623 7.032046 7.574933 5.527569 19 C 8.228231 9.093425 7.809184 8.613989 6.567143 20 H 8.089315 8.968015 7.542018 8.480141 6.950346 21 H 8.288459 9.064937 7.886424 8.791793 6.357944 22 H 9.240537 10.126240 8.841480 9.575096 7.459589 23 H 7.699053 8.571247 7.563326 7.953227 5.385395 24 H 7.502460 8.485606 7.224597 7.626319 6.075750 25 H 5.759636 6.428478 6.009257 6.071480 2.474869 16 17 18 19 20 16 C 0.000000 17 O 1.189177 0.000000 18 C 1.502448 2.412946 0.000000 19 C 2.537211 2.871188 1.523535 0.000000 20 H 2.810718 2.858933 2.170756 1.090355 0.000000 21 H 2.819437 2.877690 2.170533 1.090227 1.765139 22 H 3.465248 3.940559 2.150489 1.090451 1.768098 23 H 2.099594 3.090748 1.096836 2.184720 3.091192 24 H 2.099919 3.087736 1.096629 2.184113 2.549405 25 H 2.899925 3.448293 3.624577 4.801490 5.459509 21 22 23 24 25 21 H 0.000000 22 H 1.767610 0.000000 23 H 2.542342 2.512103 0.000000 24 H 3.090307 2.504245 1.740043 0.000000 25 H 4.698265 5.493332 3.158364 4.201457 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036508 1.622887 -0.020617 2 6 0 1.213425 1.437240 0.448485 3 6 0 1.949364 0.276261 0.057588 4 6 0 1.428367 -0.631409 -0.913138 5 6 0 0.177117 -0.436904 -1.387777 6 6 0 -0.698768 0.616104 -0.863260 7 1 0 -1.308253 1.069327 -1.646478 8 1 0 -0.226696 -1.110223 -2.134816 9 1 0 2.034273 -1.447845 -1.277084 10 8 0 3.113943 0.144789 0.622505 11 6 0 3.973154 -0.995882 0.348090 12 1 0 4.840464 -0.843689 0.980897 13 1 0 3.458749 -1.915692 0.620130 14 1 0 4.263541 -0.996303 -0.700590 15 1 0 1.693309 2.140860 1.115319 16 6 0 -1.799088 -0.142778 0.118998 17 8 0 -1.410237 -0.764799 1.054961 18 6 0 -3.226963 0.058984 -0.302683 19 6 0 -4.242532 -0.622086 0.606120 20 1 0 -4.080145 -1.699704 0.641393 21 1 0 -4.181239 -0.236987 1.624224 22 1 0 -5.249842 -0.439003 0.230767 23 1 0 -3.389147 1.142293 -0.359126 24 1 0 -3.303511 -0.293564 -1.338273 25 1 0 -0.606563 2.496106 0.273081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3664892 0.4634133 0.4516656 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.3575872603 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004464 0.000086 -0.000029 Ang= 0.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999340 -0.036309 -0.000762 0.000255 Ang= -4.16 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= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1858 1809. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1910 1230. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -539.277957151 A.U. after 6 cycles NFock= 6 Conv=0.94D-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 -0.000129048 -0.000000945 0.000001317 2 6 0.000183528 0.000002552 0.000121639 3 6 -0.000025391 0.000072724 0.000123240 4 6 0.000030544 -0.000005318 -0.000026280 5 6 0.000176696 0.000120474 0.000122565 6 6 -0.000214337 0.000030159 -0.000019594 7 1 -0.000055677 -0.000021667 0.000016854 8 1 -0.000067097 -0.000077673 -0.000013920 9 1 -0.000056539 -0.000075536 0.000012220 10 8 -0.000054124 -0.000057495 -0.000191924 11 6 0.000003413 0.000020152 -0.000042638 12 1 0.000005336 -0.000019473 -0.000000721 13 1 0.000021947 0.000043412 0.000020031 14 1 0.000047237 0.000039942 0.000006177 15 1 -0.000001633 -0.000032748 0.000024038 16 6 0.000149316 -0.000154569 -0.000121142 17 8 0.000024467 -0.000035449 0.000020009 18 6 -0.000233787 -0.000034263 0.000044925 19 6 0.000120158 0.000073868 0.000040751 20 1 0.000015645 0.000035661 -0.000043977 21 1 -0.000026162 -0.000000970 0.000016685 22 1 0.000008321 0.000019444 -0.000031487 23 1 0.000000722 -0.000042755 -0.000036686 24 1 0.000098202 0.000039060 -0.000006458 25 1 -0.000021734 0.000061413 -0.000035623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233787 RMS 0.000076752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264084 RMS 0.000073429 Search for a local minimum. Step number 105 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 87 104 105 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 1 ITU= 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 -1 ITU= 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 1 Eigenvalues --- 0.00012 0.00029 0.00128 0.00316 0.00503 Eigenvalues --- 0.00769 0.01188 0.01455 0.01643 0.01820 Eigenvalues --- 0.01982 0.02142 0.02521 0.02614 0.03322 Eigenvalues --- 0.03500 0.04515 0.04935 0.05210 0.05704 Eigenvalues --- 0.05766 0.07913 0.09837 0.10077 0.10250 Eigenvalues --- 0.10780 0.11398 0.11591 0.12846 0.14754 Eigenvalues --- 0.15245 0.15786 0.16086 0.16154 0.16578 Eigenvalues --- 0.17003 0.17162 0.17390 0.18929 0.21819 Eigenvalues --- 0.22920 0.24008 0.25590 0.28778 0.31774 Eigenvalues --- 0.32272 0.33225 0.33604 0.34363 0.34617 Eigenvalues --- 0.34807 0.34827 0.35112 0.35329 0.35371 Eigenvalues --- 0.35632 0.35701 0.35951 0.36623 0.38338 Eigenvalues --- 0.39821 0.41150 0.42359 0.44541 0.51646 Eigenvalues --- 0.52503 0.59066 0.87560 1.18494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 RFO step: Lambda=-1.09080791D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.12608 1.12608 Iteration 1 RMS(Cart)= 0.13202507 RMS(Int)= 0.00337431 Iteration 2 RMS(Cart)= 0.00732905 RMS(Int)= 0.00032236 Iteration 3 RMS(Cart)= 0.00002104 RMS(Int)= 0.00032210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54718 0.00008 0.00212 0.00292 0.00496 2.55213 R2 2.77876 -0.00012 0.00079 -0.00856 -0.00789 2.77087 R3 4.72195 0.00010 -0.00218 0.02850 0.02632 4.74827 R4 2.04731 0.00006 0.00024 0.00190 0.00214 2.04945 R5 2.70058 -0.00011 -0.00212 0.00142 -0.00066 2.69991 R6 2.04408 -0.00001 0.00078 -0.00391 -0.00313 2.04095 R7 2.69749 0.00002 -0.00035 0.00595 0.00573 2.70322 R8 2.45858 -0.00019 -0.00072 -0.00865 -0.00938 2.44920 R9 2.55549 0.00000 -0.00078 -0.00709 -0.00779 2.54770 R10 2.04068 -0.00001 0.00059 -0.00606 -0.00547 2.03521 R11 2.77160 0.00015 0.00327 0.01343 0.01666 2.78826 R12 2.04797 0.00002 -0.00027 0.00128 0.00101 2.04898 R13 2.06172 -0.00003 -0.00111 0.01407 0.01296 2.07468 R14 2.74803 -0.00001 0.00245 -0.01593 -0.01348 2.73455 R15 2.04914 -0.00000 -0.00029 0.00498 0.00469 2.05383 R16 2.05682 -0.00005 -0.00192 0.00726 0.00534 2.06217 R17 2.05629 0.00004 -0.00034 0.00623 0.00588 2.06218 R18 2.24722 0.00003 0.00239 0.00014 0.00252 2.24974 R19 2.83921 0.00001 -0.00027 -0.00049 -0.00076 2.83845 R20 2.87906 -0.00017 -0.00027 0.00607 0.00580 2.88486 R21 2.07272 -0.00003 0.00057 -0.00372 -0.00315 2.06957 R22 2.07233 0.00008 0.00190 -0.00075 0.00115 2.07348 R23 2.06047 -0.00004 -0.00065 0.00015 -0.00050 2.05997 R24 2.06023 0.00004 0.00068 0.00117 0.00185 2.06208 R25 2.06065 0.00003 0.00025 -0.00116 -0.00090 2.05975 A1 2.12090 0.00007 -0.00119 0.01123 0.01035 2.13125 A2 2.13808 0.00015 0.02381 0.03186 0.05453 2.19261 A3 2.09971 -0.00003 -0.00178 0.00470 0.00192 2.10163 A4 0.69278 -0.00026 -0.00509 -0.02109 -0.02533 0.66745 A5 2.06034 -0.00004 0.00353 -0.01348 -0.01027 2.05007 A6 1.75507 0.00005 -0.00983 0.00445 -0.00611 1.74896 A7 2.08775 -0.00001 0.00451 -0.00899 -0.00472 2.08303 A8 2.13691 0.00002 -0.00135 0.00202 0.00077 2.13768 A9 2.05851 -0.00002 -0.00320 0.00695 0.00386 2.06237 A10 2.11137 0.00002 -0.00008 0.00412 0.00395 2.11532 A11 2.00897 -0.00010 -0.00057 -0.01264 -0.01330 1.99568 A12 2.16245 0.00007 0.00083 0.00764 0.00837 2.17082 A13 2.07708 -0.00003 -0.00110 -0.00059 -0.00164 2.07544 A14 2.10035 0.00002 0.00287 -0.00952 -0.00667 2.09368 A15 2.10552 0.00001 -0.00165 0.00996 0.00829 2.11381 A16 2.12976 0.00004 0.00458 0.00196 0.00632 2.13608 A17 2.09133 0.00001 0.00012 0.00493 0.00500 2.09633 A18 2.06015 -0.00005 -0.00514 -0.00483 -0.01003 2.05013 A19 2.01257 -0.00008 -0.00081 -0.00342 -0.00472 2.00784 A20 1.95903 0.00006 -0.00162 -0.01155 -0.01305 1.94598 A21 1.95534 0.00003 -0.00452 0.00489 0.00039 1.95572 A22 2.12494 0.00012 0.00195 0.01373 0.01568 2.14062 A23 1.82592 -0.00001 -0.00263 0.02210 0.01939 1.84531 A24 1.91397 0.00003 0.00196 0.01801 0.01989 1.93386 A25 1.91755 0.00001 -0.00157 -0.00622 -0.00780 1.90975 A26 1.92918 -0.00003 0.00033 -0.01589 -0.01573 1.91345 A27 1.92732 -0.00002 -0.00031 -0.00772 -0.00803 1.91929 A28 1.94623 0.00001 0.00194 -0.00824 -0.00631 1.93992 A29 1.75476 0.00013 0.02336 -0.01652 0.00589 1.76066 A30 2.16494 -0.00026 -0.03306 0.07914 0.04511 2.21005 A31 2.21668 0.00011 0.00233 -0.01279 -0.01203 2.20465 A32 1.98893 0.00012 0.00095 0.02378 0.02452 2.01345 A33 1.86252 0.00000 0.00148 0.00551 0.00724 1.86976 A34 1.86315 -0.00009 -0.00365 0.01123 0.00713 1.87028 A35 1.95374 -0.00006 -0.00152 -0.02639 -0.02794 1.92580 A36 1.95311 0.00002 -0.00049 0.01082 0.00984 1.96294 A37 1.83237 0.00000 0.00342 -0.02771 -0.02437 1.80800 A38 1.94103 -0.00001 0.00146 0.00828 0.00969 1.95072 A39 1.94085 0.00001 -0.00071 0.00683 0.00606 1.94692 A40 1.91280 -0.00004 0.00113 -0.01751 -0.01636 1.89644 A41 1.88653 0.00002 0.00056 0.00348 0.00394 1.89048 A42 1.89088 0.00001 -0.00125 -0.00106 -0.00228 1.88860 A43 1.89028 0.00001 -0.00130 -0.00010 -0.00140 1.88888 D1 0.06701 0.00007 -0.00294 -0.00468 -0.00759 0.05941 D2 -3.07871 0.00006 -0.00995 -0.00963 -0.01952 -3.09823 D3 0.89064 -0.00019 -0.00402 -0.01901 -0.02335 0.86730 D4 -2.25508 -0.00020 -0.01103 -0.02397 -0.03527 -2.29034 D5 3.13534 0.00004 0.00684 0.03474 0.04173 -3.10611 D6 -0.01038 0.00003 -0.00017 0.02978 0.02981 0.01943 D7 -0.22202 0.00001 0.02361 0.01756 0.04098 -0.18104 D8 -2.48962 -0.00002 0.03242 0.02475 0.05697 -2.43265 D9 -2.04354 -0.00007 -0.01422 -0.01433 -0.02848 -2.07202 D10 1.97204 -0.00009 -0.00541 -0.00715 -0.01249 1.95955 D11 2.99124 0.00003 0.01423 -0.02170 -0.00743 2.98381 D12 0.72364 0.00001 0.02303 -0.01452 0.00857 0.73220 D13 0.44752 0.00009 -0.00062 0.02099 0.02029 0.46781 D14 3.06259 0.00012 -0.00786 0.08983 0.08296 -3.13763 D15 2.22266 -0.00006 -0.03111 -0.00431 -0.03631 2.18635 D16 -1.44546 -0.00003 -0.03834 0.06454 0.02637 -1.41909 D17 -1.93777 -0.00006 -0.00953 -0.02131 -0.03147 -1.96924 D18 0.67730 -0.00003 -0.01676 0.04753 0.03121 0.70851 D19 0.09659 -0.00008 -0.02109 0.00082 -0.02035 0.07624 D20 -3.07389 -0.00006 -0.01372 -0.03170 -0.04531 -3.11920 D21 -3.04106 -0.00008 -0.01440 0.00556 -0.00893 -3.05000 D22 0.07164 -0.00006 -0.00703 -0.02695 -0.03389 0.03775 D23 -0.08882 0.00005 0.02326 -0.00969 0.01355 -0.07526 D24 3.02996 0.00009 0.02961 -0.01705 0.01253 3.04249 D25 3.08429 0.00003 0.01524 0.02613 0.04149 3.12578 D26 -0.08012 0.00008 0.02159 0.01877 0.04046 -0.03966 D27 3.12173 0.00012 0.01799 0.12980 0.14774 -3.01371 D28 -0.04970 0.00014 0.02559 0.09613 0.12177 0.07207 D29 -0.08249 0.00001 -0.00148 0.02326 0.02189 -0.06060 D30 3.12736 0.00006 0.00615 -0.01284 -0.00675 3.12061 D31 3.08198 -0.00003 -0.00789 0.03091 0.02314 3.10512 D32 0.00865 0.00001 -0.00026 -0.00519 -0.00551 0.00314 D33 0.23073 -0.00004 -0.02085 -0.02769 -0.04846 0.18227 D34 2.50013 -0.00000 -0.02823 -0.04283 -0.07108 2.42905 D35 -2.97795 -0.00009 -0.02814 0.00816 -0.01999 -2.99794 D36 -0.70856 -0.00005 -0.03552 -0.00698 -0.04260 -0.75116 D37 -3.10814 0.00002 0.01117 0.00760 0.01862 -3.08952 D38 -1.03882 -0.00000 0.01107 0.00999 0.02119 -1.01763 D39 1.10614 0.00004 0.01375 0.00749 0.02125 1.12739 D40 -2.46854 0.00001 -0.00496 -0.06051 -0.06517 -2.53371 D41 -0.30295 0.00001 -0.00518 -0.07444 -0.07926 -0.38220 D42 1.64940 -0.00003 -0.00227 -0.09845 -0.10054 1.54885 D43 0.00601 0.00000 -0.01251 0.03793 0.02517 0.03117 D44 2.17160 0.00001 -0.01273 0.02401 0.01108 2.18268 D45 -2.15924 -0.00003 -0.00982 -0.00000 -0.01021 -2.16945 D46 -1.04137 0.00000 0.00461 -0.11669 -0.11227 -1.15364 D47 1.06211 0.00003 0.00584 -0.10201 -0.09631 0.96580 D48 -3.13165 0.00002 0.00451 -0.10920 -0.10485 3.04668 D49 3.12619 -0.00004 0.00312 -0.12141 -0.11821 3.00798 D50 -1.05353 -0.00002 0.00435 -0.10674 -0.10225 -1.15577 D51 1.03590 -0.00002 0.00301 -0.11393 -0.11079 0.92511 D52 1.07462 -0.00002 0.00012 -0.07600 -0.07587 0.99875 D53 -3.10509 0.00000 0.00135 -0.06133 -0.05990 3.11819 D54 -1.01567 -0.00000 0.00002 -0.06852 -0.06845 -1.08411 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.456612 0.001800 NO RMS Displacement 0.129830 0.001200 NO Predicted change in Energy=-6.257361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096976 0.920246 0.250331 2 6 0 0.252053 1.081657 1.544958 3 6 0 1.340636 0.324153 2.076421 4 6 0 2.125283 -0.531926 1.241115 5 6 0 1.770304 -0.686425 -0.050290 6 6 0 0.558366 -0.063995 -0.616723 7 1 0 0.733835 0.339561 -1.622544 8 1 0 2.362469 -1.315250 -0.705706 9 1 0 2.996366 -1.022759 1.641366 10 8 0 1.575179 0.535475 3.333444 11 6 0 2.726172 -0.015089 4.016145 12 1 0 2.623790 0.285433 5.055582 13 1 0 2.732678 -1.104211 3.948304 14 1 0 3.637250 0.411204 3.592997 15 1 0 -0.252697 1.776944 2.199372 16 6 0 -0.499948 -1.280378 -0.893530 17 8 0 -0.833372 -1.955270 0.028787 18 6 0 -0.883775 -1.486057 -2.331066 19 6 0 -1.823711 -2.659575 -2.595435 20 1 0 -1.347079 -3.615872 -2.379532 21 1 0 -2.733470 -2.587062 -1.997266 22 1 0 -2.106205 -2.649786 -3.648117 23 1 0 -1.333975 -0.551279 -2.681645 24 1 0 0.047025 -1.556153 -2.907808 25 1 0 -0.899026 1.510118 -0.179732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350531 0.000000 3 C 2.399304 1.428733 0.000000 4 C 2.833530 2.490976 1.430482 0.000000 5 C 2.481632 2.824184 2.393488 1.348186 0.000000 6 C 1.466283 2.465606 2.831189 2.475025 1.475485 7 H 2.129578 3.288752 3.748438 3.300933 2.144504 8 H 3.458369 3.906981 3.387036 2.111862 1.084274 9 H 3.908838 3.459641 2.178276 1.076989 2.116141 10 O 3.528419 2.290777 1.296061 2.412426 3.602883 11 C 4.798580 3.664816 2.407763 2.885998 4.230871 12 H 5.558416 4.310868 3.243976 3.932778 5.267150 13 H 5.077437 4.087491 2.735314 2.832898 4.133940 14 H 5.037557 4.012920 2.753546 2.950744 4.238374 15 H 2.134700 1.080025 2.159729 3.450207 3.901500 16 C 2.512678 3.477203 3.844851 3.465361 2.493567 17 O 2.976568 3.563685 3.756979 3.499898 2.897473 18 C 3.615655 4.786108 5.258404 4.767103 3.589636 19 C 4.888263 5.953862 6.382943 5.902589 4.825767 20 H 5.390297 6.326581 6.527107 5.888726 4.870842 21 H 4.929910 5.909332 6.455110 6.190168 5.261855 22 H 5.655089 6.815650 7.314052 6.804073 5.641495 23 H 3.506001 4.800640 5.528031 5.230190 4.071712 24 H 4.015861 5.179500 5.481928 4.752027 3.448410 25 H 1.084522 2.117338 3.393055 3.916017 3.459317 6 7 8 9 10 6 C 0.000000 7 H 1.097872 0.000000 8 H 2.197349 2.496285 0.000000 9 H 3.458618 4.198580 2.448698 0.000000 10 O 4.122753 5.030712 4.512176 2.703885 0.000000 11 C 5.115197 5.990826 4.911066 2.593835 1.447061 12 H 6.046744 6.940621 5.985224 3.675193 2.031714 13 H 5.162281 6.092142 4.673478 2.323387 2.099148 14 H 5.237087 5.969658 4.804639 2.505163 2.082053 15 H 3.460820 4.200757 4.983998 4.325058 2.483646 16 C 1.635921 2.162842 2.868784 4.326232 5.046859 17 O 2.435270 3.232535 3.341033 4.258742 4.788078 18 C 2.653489 2.539990 3.634428 5.572285 6.497671 19 C 4.040622 4.059849 4.785644 6.622899 7.544031 20 H 4.399323 4.533066 4.674965 6.461994 7.642733 21 H 4.371265 4.552774 5.408718 6.965466 7.532010 22 H 4.793288 4.594014 5.514328 7.527422 8.511209 23 H 2.842940 2.488199 4.260479 6.136984 6.769455 24 H 2.781561 2.391098 3.204461 5.447763 6.757470 25 H 2.189243 2.473488 4.347033 4.990585 4.406135 11 12 13 14 15 11 C 0.000000 12 H 1.086841 0.000000 13 H 1.091252 1.780177 0.000000 14 H 1.091257 1.783836 1.800270 0.000000 15 H 3.922462 4.319342 4.502475 4.351910 0.000000 16 C 6.009469 6.899379 5.824453 6.332991 4.355961 17 O 5.686272 6.499337 5.366901 6.187912 4.356380 18 C 7.448661 8.366825 7.256378 7.689850 5.618746 19 C 8.450310 9.326917 8.124060 8.806160 6.718702 20 H 8.394146 9.288105 7.936898 8.759678 7.158666 21 H 8.519616 9.310968 8.211420 8.990368 6.542978 22 H 9.435805 10.331637 9.138336 9.736050 7.564692 23 H 7.850649 8.730903 7.797411 8.062914 5.514900 24 H 7.582470 8.570108 7.377212 7.682492 6.105954 25 H 5.750974 6.427954 6.088075 6.001574 2.479733 16 17 18 19 20 16 C 0.000000 17 O 1.190512 0.000000 18 C 1.502044 2.406576 0.000000 19 C 2.559495 2.891947 1.526602 0.000000 20 H 2.894886 2.970100 2.180162 1.090090 0.000000 21 H 2.813233 2.848583 2.178304 1.091204 1.768236 22 H 3.470315 3.952477 2.140846 1.089972 1.766042 23 H 2.103459 3.093256 1.095169 2.166144 3.079476 24 H 2.105362 3.091599 1.097238 2.194258 2.542644 25 H 2.907858 3.472277 3.688569 4.906832 5.596038 21 22 23 24 25 21 H 0.000000 22 H 1.767118 0.000000 23 H 2.563469 2.436008 0.000000 24 H 3.102098 2.525962 1.722812 0.000000 25 H 4.843088 5.549034 3.270797 4.211821 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 0.007481 1.578031 -0.233938 2 6 0 1.268310 1.465535 0.236795 3 6 0 1.977823 0.239214 0.052389 4 6 0 1.412904 -0.837670 -0.700917 5 6 0 0.154022 -0.716447 -1.167959 6 6 0 -0.690888 0.455362 -0.867879 7 1 0 -1.267543 0.782725 -1.742880 8 1 0 -0.286387 -1.512608 -1.757719 9 1 0 1.999930 -1.717230 -0.905070 10 8 0 3.168488 0.228696 0.564228 11 6 0 4.100054 -0.858024 0.351601 12 1 0 4.979416 -0.611829 0.940951 13 1 0 3.678882 -1.803016 0.698639 14 1 0 4.362781 -0.908973 -0.706331 15 1 0 1.774173 2.276528 0.739635 16 6 0 -1.853585 -0.063743 0.159206 17 8 0 -1.514618 -0.543932 1.194503 18 6 0 -3.260724 0.036361 -0.356619 19 6 0 -4.339819 -0.504469 0.578031 20 1 0 -4.254952 -1.582928 0.712269 21 1 0 -4.292799 -0.031862 1.560455 22 1 0 -5.316407 -0.291131 0.143518 23 1 0 -3.447029 1.091581 -0.582888 24 1 0 -3.279342 -0.445831 -1.342052 25 1 0 -0.535149 2.511561 -0.132640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5362734 0.4482631 0.4349501 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 681.9322056877 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.76D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996782 0.080126 0.000597 0.002402 Ang= 9.20 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= 11325747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 420. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1912 79. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 420. Iteration 1 A^-1*A deviation from orthogonality is 5.99D-15 for 1731 1712. Error on total polarization charges = 0.01678 SCF Done: E(RB3LYP) = -539.276555091 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.001508759 0.004119015 0.001565169 2 6 -0.001582895 -0.004222598 -0.005177223 3 6 -0.000021156 0.002924229 -0.003344017 4 6 -0.001718443 0.002372382 0.003124821 5 6 -0.001117126 0.001885425 -0.006062420 6 6 0.002787358 0.000022095 -0.004685818 7 1 0.002121154 0.000140311 0.003918659 8 1 -0.000074542 -0.000469481 0.000776659 9 1 0.001684530 -0.001259702 0.000345735 10 8 0.000062436 0.001603448 0.004486639 11 6 0.005303365 -0.004394849 0.001945080 12 1 -0.001591618 0.000770316 -0.002000037 13 1 -0.000796104 0.001622709 -0.000882059 14 1 -0.001709226 -0.001002948 0.000168924 15 1 -0.000128756 0.000672552 0.000616480 16 6 0.004404455 -0.007152764 0.000781943 17 8 -0.005337553 -0.001441010 0.002386656 18 6 -0.002530868 0.003526965 -0.002419239 19 6 0.001757179 0.000808732 0.000854667 20 1 0.000168232 0.000118352 0.000756904 21 1 0.000989515 0.000324759 -0.000092526 22 1 -0.000375674 -0.000745727 -0.000420298 23 1 -0.000661189 0.002413638 0.000931602 24 1 0.000151228 -0.001953791 0.001181533 25 1 -0.000275541 -0.000682061 0.001242166 ------------------------------------------------------------------- Cartesian Forces: Max 0.007152764 RMS 0.002441271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005194608 RMS 0.001790217 Search for a local minimum. Step number 106 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 104 105 106 87 DE= 1.40D-03 DEPred=-6.26D-05 R=-2.24D+01 Trust test=-2.24D+01 RLast= 4.47D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 -1 ITU= 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 -1 ITU= -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00035 0.00235 0.00298 0.00655 Eigenvalues --- 0.01136 0.01432 0.01469 0.01521 0.01709 Eigenvalues --- 0.02050 0.02133 0.02528 0.02951 0.03384 Eigenvalues --- 0.03607 0.04064 0.04675 0.05179 0.05682 Eigenvalues --- 0.05839 0.06888 0.09366 0.09933 0.10220 Eigenvalues --- 0.10357 0.11470 0.11730 0.13622 0.14209 Eigenvalues --- 0.15699 0.15906 0.16076 0.16166 0.16439 Eigenvalues --- 0.17024 0.17215 0.17485 0.18936 0.22259 Eigenvalues --- 0.22695 0.24644 0.25204 0.29861 0.31059 Eigenvalues --- 0.32545 0.33014 0.33713 0.34404 0.34627 Eigenvalues --- 0.34827 0.34984 0.35200 0.35402 0.35428 Eigenvalues --- 0.35683 0.35780 0.36017 0.36708 0.38353 Eigenvalues --- 0.39787 0.40929 0.41754 0.44352 0.51381 Eigenvalues --- 0.52078 0.59301 0.86830 1.17680 RFO step: Lambda=-3.40449376D-04 EMin= 6.31519597D-06 Quartic linear search produced a step of -0.96714. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.133 Iteration 1 RMS(Cart)= 0.09684021 RMS(Int)= 0.00273073 Iteration 2 RMS(Cart)= 0.00634361 RMS(Int)= 0.00016863 Iteration 3 RMS(Cart)= 0.00001824 RMS(Int)= 0.00016832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55213 -0.00260 -0.00501 0.00061 -0.00432 2.54782 R2 2.77087 0.00261 0.00755 0.00139 0.00903 2.77990 R3 4.74827 0.00212 -0.02524 0.00297 -0.02227 4.72600 R4 2.04945 -0.00065 -0.00209 0.00024 -0.00186 2.04759 R5 2.69991 0.00079 0.00085 -0.00124 -0.00040 2.69951 R6 2.04095 0.00087 0.00295 0.00068 0.00363 2.04459 R7 2.70322 -0.00114 -0.00551 -0.00019 -0.00577 2.69744 R8 2.44920 0.00360 0.00914 0.00032 0.00946 2.45866 R9 2.54770 0.00165 0.00761 -0.00003 0.00751 2.55521 R10 2.03521 0.00206 0.00523 0.00108 0.00631 2.04152 R11 2.78826 -0.00352 -0.01643 0.00128 -0.01516 2.77310 R12 2.04898 -0.00024 -0.00095 0.00004 -0.00091 2.04807 R13 2.07468 -0.00320 -0.01242 -0.00143 -0.01385 2.06083 R14 2.73455 0.00171 0.01280 0.00290 0.01569 2.75024 R15 2.05383 -0.00155 -0.00451 -0.00054 -0.00505 2.04878 R16 2.06217 -0.00159 -0.00498 -0.00184 -0.00682 2.05535 R17 2.06218 -0.00187 -0.00566 -0.00072 -0.00638 2.05580 R18 2.24974 0.00417 -0.00267 0.00168 -0.00099 2.24875 R19 2.83845 -0.00127 0.00076 0.00000 0.00076 2.83922 R20 2.88486 -0.00211 -0.00558 -0.00111 -0.00669 2.87817 R21 2.06957 0.00202 0.00299 0.00063 0.00362 2.07319 R22 2.07348 -0.00037 -0.00130 0.00162 0.00032 2.07380 R23 2.05997 0.00015 0.00055 -0.00061 -0.00006 2.05991 R24 2.06208 -0.00086 -0.00185 0.00040 -0.00146 2.06062 R25 2.05975 0.00049 0.00085 0.00029 0.00114 2.06089 A1 2.13125 -0.00217 -0.00989 -0.00004 -0.01017 2.12108 A2 2.19261 -0.00295 -0.05508 0.02134 -0.03308 2.15953 A3 2.10163 0.00115 -0.00168 -0.00331 -0.00466 2.09697 A4 0.66745 0.00513 0.02502 -0.00357 0.02066 0.68811 A5 2.05007 0.00105 0.00958 0.00352 0.01334 2.06341 A6 1.74896 -0.00053 0.00687 -0.00891 -0.00188 1.74708 A7 2.08303 0.00127 0.00411 0.00316 0.00759 2.09062 A8 2.13768 -0.00041 -0.00060 -0.00033 -0.00108 2.13660 A9 2.06237 -0.00086 -0.00341 -0.00289 -0.00644 2.05593 A10 2.11532 -0.00036 -0.00382 -0.00027 -0.00403 2.11129 A11 1.99568 0.00444 0.01292 -0.00003 0.01276 2.00844 A12 2.17082 -0.00405 -0.00817 0.00070 -0.00760 2.16321 A13 2.07544 0.00036 0.00169 -0.00071 0.00105 2.07649 A14 2.09368 0.00033 0.00617 0.00345 0.00957 2.10325 A15 2.11381 -0.00069 -0.00785 -0.00260 -0.01050 2.10332 A16 2.13608 -0.00132 -0.00657 0.00371 -0.00278 2.13330 A17 2.09633 0.00002 -0.00485 -0.00082 -0.00581 2.09053 A18 2.05013 0.00127 0.01020 -0.00316 0.00690 2.05703 A19 2.00784 0.00218 0.00463 -0.00128 0.00385 2.01169 A20 1.94598 -0.00091 0.01279 -0.00247 0.01022 1.95620 A21 1.95572 -0.00155 0.00007 -0.00569 -0.00563 1.95009 A22 2.14062 -0.00402 -0.01535 0.00090 -0.01445 2.12616 A23 1.84531 -0.00288 -0.01849 -0.00377 -0.02228 1.82302 A24 1.93386 -0.00132 -0.01943 0.00038 -0.01907 1.91479 A25 1.90975 0.00027 0.00769 -0.00179 0.00589 1.91564 A26 1.91345 0.00185 0.01518 0.00127 0.01642 1.92987 A27 1.91929 0.00141 0.00780 0.00063 0.00841 1.92769 A28 1.93992 0.00054 0.00591 0.00296 0.00885 1.94877 A29 1.76066 0.00312 -0.00799 0.02228 0.01367 1.77433 A30 2.21005 -0.00519 -0.04040 -0.03280 -0.07374 2.13631 A31 2.20465 0.00080 0.01141 0.00269 0.01353 2.21818 A32 2.01345 -0.00309 -0.02381 -0.00099 -0.02486 1.98859 A33 1.86976 0.00013 -0.00715 0.00128 -0.00585 1.86391 A34 1.87028 0.00082 -0.00654 -0.00375 -0.01039 1.85989 A35 1.92580 0.00222 0.02717 0.00114 0.02832 1.95412 A36 1.96294 -0.00015 -0.00947 -0.00098 -0.01057 1.95237 A37 1.80800 0.00042 0.02323 0.00386 0.02709 1.83509 A38 1.95072 -0.00072 -0.00952 -0.00042 -0.00995 1.94077 A39 1.94692 -0.00096 -0.00579 -0.00103 -0.00682 1.94009 A40 1.89644 0.00152 0.01571 0.00231 0.01802 1.91446 A41 1.89048 0.00033 -0.00387 0.00022 -0.00366 1.88682 A42 1.88860 -0.00012 0.00232 -0.00015 0.00218 1.89078 A43 1.88888 -0.00002 0.00148 -0.00094 0.00055 1.88942 D1 0.05941 -0.00135 0.00763 -0.00306 0.00457 0.06398 D2 -3.09823 -0.00150 0.01985 -0.00778 0.01202 -3.08620 D3 0.86730 0.00364 0.02296 -0.00360 0.01967 0.88696 D4 -2.29034 0.00349 0.03518 -0.00832 0.02712 -2.26322 D5 -3.10611 0.00010 -0.04103 0.00537 -0.03561 3.14146 D6 0.01943 -0.00005 -0.02881 0.00065 -0.02815 -0.00872 D7 -0.18104 0.00041 -0.04194 0.02119 -0.02064 -0.20168 D8 -2.43265 0.00150 -0.05827 0.03265 -0.02558 -2.45823 D9 -2.07202 0.00155 0.02893 -0.01284 0.01614 -2.05588 D10 1.95955 0.00264 0.01261 -0.00138 0.01120 1.97075 D11 2.98381 -0.00100 0.00579 0.01309 0.01902 3.00283 D12 0.73220 0.00009 -0.01054 0.02455 0.01408 0.74628 D13 0.46781 0.00057 -0.01955 -0.00202 -0.02185 0.44596 D14 -3.13763 -0.00116 -0.07947 -0.01314 -0.09283 3.05272 D15 2.18635 0.00310 0.03815 -0.02910 0.00931 2.19565 D16 -1.41909 0.00137 -0.02176 -0.04021 -0.06168 -1.48077 D17 -1.96924 0.00266 0.03137 -0.00868 0.02263 -1.94660 D18 0.70851 0.00093 -0.02855 -0.01980 -0.04835 0.66016 D19 0.07624 0.00075 0.02174 -0.01998 0.00186 0.07810 D20 -3.11920 0.00138 0.04516 -0.01218 0.03304 -3.08616 D21 -3.05000 0.00089 0.01004 -0.01548 -0.00530 -3.05530 D22 0.03775 0.00153 0.03346 -0.00768 0.02588 0.06363 D23 -0.07526 0.00032 -0.01538 0.02352 0.00809 -0.06717 D24 3.04249 0.00020 -0.01501 0.02991 0.01485 3.05734 D25 3.12578 -0.00067 -0.04161 0.01494 -0.02661 3.09916 D26 -0.03966 -0.00079 -0.04124 0.02132 -0.01985 -0.05951 D27 -3.01371 -0.00303 -0.14465 0.00524 -0.13938 3.13009 D28 0.07207 -0.00223 -0.12027 0.01329 -0.10700 -0.03493 D29 -0.06060 -0.00096 -0.02103 -0.00416 -0.02528 -0.08587 D30 3.12061 -0.00005 0.00593 0.00414 0.01002 3.13063 D31 3.10512 -0.00085 -0.02161 -0.01071 -0.03232 3.07280 D32 0.00314 0.00007 0.00535 -0.00241 0.00297 0.00611 D33 0.18227 0.00076 0.04890 -0.01721 0.03170 0.21397 D34 2.42905 -0.00001 0.07150 -0.02712 0.04446 2.47351 D35 -2.99794 -0.00016 0.02208 -0.02526 -0.00322 -3.00116 D36 -0.75116 -0.00093 0.04467 -0.03517 0.00954 -0.74162 D37 -3.08952 -0.00010 -0.01910 0.01178 -0.00733 -3.09685 D38 -1.01763 -0.00029 -0.02158 0.01128 -0.01028 -1.02790 D39 1.12739 -0.00030 -0.02190 0.01404 -0.00786 1.11953 D40 -2.53371 0.00026 0.06351 0.00710 0.07058 -2.46313 D41 -0.38220 0.00114 0.07715 0.00889 0.08597 -0.29623 D42 1.54885 0.00205 0.09746 0.01217 0.10951 1.65837 D43 0.03117 -0.00199 -0.02311 -0.00585 -0.02885 0.00232 D44 2.18268 -0.00110 -0.00947 -0.00407 -0.01347 2.16921 D45 -2.16945 -0.00020 0.01084 -0.00079 0.01008 -2.15937 D46 -1.15364 0.00093 0.10813 0.01396 0.12207 -1.03157 D47 0.96580 0.00016 0.09257 0.01321 0.10578 1.07157 D48 3.04668 0.00053 0.10097 0.01291 0.11386 -3.12265 D49 3.00798 0.00125 0.11402 0.01210 0.12612 3.13410 D50 -1.15577 0.00048 0.09846 0.01136 0.10983 -1.04594 D51 0.92511 0.00085 0.10686 0.01105 0.11791 1.04302 D52 0.99875 -0.00057 0.07336 0.00720 0.08056 1.07932 D53 3.11819 -0.00134 0.05780 0.00645 0.06427 -3.10073 D54 -1.08411 -0.00097 0.06620 0.00615 0.07235 -1.01177 Item Value Threshold Converged? Maximum Force 0.005195 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.358935 0.001800 NO RMS Displacement 0.100279 0.001200 NO Predicted change in Energy=-2.158787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094109 0.911394 0.192974 2 6 0 0.238331 1.078908 1.488810 3 6 0 1.356006 0.373948 2.031495 4 6 0 2.187797 -0.435408 1.200465 5 6 0 1.858711 -0.591803 -0.101679 6 6 0 0.619503 -0.045479 -0.666779 7 1 0 0.772110 0.343233 -1.674200 8 1 0 2.486656 -1.195171 -0.746845 9 1 0 3.075257 -0.902740 1.601865 10 8 0 1.555582 0.553085 3.304621 11 6 0 2.644279 -0.105756 4.010847 12 1 0 2.521003 0.199981 5.043684 13 1 0 2.542737 -1.184562 3.916870 14 1 0 3.598804 0.242984 3.622582 15 1 0 -0.308375 1.741170 2.146940 16 6 0 -0.406178 -1.324602 -0.882847 17 8 0 -0.699158 -2.001904 0.050690 18 6 0 -0.885079 -1.476982 -2.298752 19 6 0 -1.849703 -2.637745 -2.503310 20 1 0 -1.391770 -3.585449 -2.219795 21 1 0 -2.754363 -2.507192 -1.908676 22 1 0 -2.136822 -2.696173 -3.553790 23 1 0 -1.330996 -0.517128 -2.587593 24 1 0 0.011750 -1.575980 -2.923410 25 1 0 -0.940801 1.443077 -0.224737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348247 0.000000 3 C 2.402466 1.428521 0.000000 4 C 2.834786 2.485300 1.427426 0.000000 5 C 2.481920 2.818965 2.394957 1.352160 0.000000 6 C 1.471062 2.460915 2.828257 2.469451 1.467461 7 H 2.135294 3.291014 3.751540 3.297598 2.127867 8 H 3.461390 3.901865 3.385214 2.111532 1.083792 9 H 3.914197 3.462349 2.184111 1.080327 2.116301 10 O 3.540087 2.304086 1.301066 2.409209 3.606319 11 C 4.807236 3.681397 2.409896 2.866234 4.215001 12 H 5.556465 4.315117 3.234310 3.909613 5.247886 13 H 5.021294 4.040923 2.718809 2.840083 4.119222 14 H 5.083955 4.067497 2.752972 2.884062 4.194630 15 H 2.133641 1.081949 2.157032 3.444443 3.898117 16 C 2.500891 3.437588 3.805753 3.443771 2.505382 17 O 2.978865 3.526823 3.713754 3.480001 2.924773 18 C 3.540999 4.705343 5.215309 4.771998 3.624783 19 C 4.790453 5.840413 6.317541 5.905053 4.868886 20 H 5.265640 6.177961 6.426551 5.868068 4.900403 21 H 4.814625 5.775746 6.381305 6.195482 5.311724 22 H 5.587974 6.732043 7.267799 6.812953 5.684165 23 H 3.361862 4.650503 5.417561 5.170876 4.044697 24 H 3.988744 5.154363 5.491842 4.800253 3.513123 25 H 1.083539 2.111685 3.392483 3.917657 3.463112 6 7 8 9 10 6 C 0.000000 7 H 1.090543 0.000000 8 H 2.194188 2.483212 0.000000 9 H 3.451430 4.193989 2.438935 0.000000 10 O 4.123899 5.044456 4.509731 2.707068 0.000000 11 C 5.097405 6.002198 4.883370 2.573737 1.455365 12 H 6.023731 6.943278 5.956328 3.656406 2.020163 13 H 5.099625 6.060474 4.664064 2.392122 2.090153 14 H 5.230494 6.004678 4.732553 2.381194 2.090937 15 H 3.459782 4.209844 4.980791 4.328549 2.495217 16 C 1.653742 2.190040 2.898920 4.297925 4.990902 17 O 2.466015 3.261831 3.381759 4.226171 4.711677 18 C 2.641269 2.539591 3.722422 5.588276 6.440170 19 C 4.023639 4.055558 4.895937 6.642134 7.450466 20 H 4.357575 4.518250 4.788026 6.461915 7.505566 21 H 4.357214 4.540475 5.526258 6.991612 7.424244 22 H 4.791486 4.607898 5.613243 7.547380 8.439747 23 H 2.777845 2.448991 4.292151 6.092234 6.647998 24 H 2.793596 2.412892 3.317772 5.506037 6.760526 25 H 2.201307 2.498933 4.356651 4.996805 4.413659 11 12 13 14 15 11 C 0.000000 12 H 1.084169 0.000000 13 H 1.087642 1.785256 0.000000 14 H 1.087882 1.784106 1.799936 0.000000 15 H 3.950120 4.332640 4.452123 4.437131 0.000000 16 C 5.893990 6.783547 5.634980 6.228652 4.311396 17 O 5.518768 6.336223 5.111290 6.022493 4.307852 18 C 7.358510 8.265891 7.104181 7.624021 5.518448 19 C 8.309097 9.171307 7.913532 8.689729 6.570801 20 H 8.198711 9.077301 7.674846 8.584643 6.972445 21 H 8.363791 9.137482 7.984085 8.861209 6.362348 22 H 9.316272 10.198019 8.943937 9.645536 7.451950 23 H 7.714366 8.578375 7.599955 7.965361 5.344293 24 H 7.561461 8.539612 7.304008 7.682813 6.067488 25 H 5.761237 6.425389 6.016014 6.070428 2.472584 16 17 18 19 20 16 C 0.000000 17 O 1.189986 0.000000 18 C 1.502449 2.414536 0.000000 19 C 2.536535 2.872449 1.523061 0.000000 20 H 2.805396 2.853493 2.169931 1.090058 0.000000 21 H 2.822201 2.884146 2.169727 1.090433 1.765246 22 H 3.465583 3.942228 2.151373 1.090577 1.767896 23 H 2.100823 3.092623 1.097083 2.184760 3.090883 24 H 2.098035 3.087406 1.097406 2.183767 2.550080 25 H 2.894647 3.464412 3.582093 4.761419 5.428600 21 22 23 24 25 21 H 0.000000 22 H 1.767334 0.000000 23 H 2.539145 2.516174 0.000000 24 H 3.090020 2.503712 1.742672 0.000000 25 H 4.661468 5.444855 3.094793 4.159915 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.044600 1.591820 -0.110845 2 6 0 1.210710 1.453167 0.361108 3 6 0 1.962410 0.280455 0.044303 4 6 0 1.441501 -0.708257 -0.843756 5 6 0 0.186623 -0.560369 -1.325154 6 6 0 -0.697617 0.524894 -0.884965 7 1 0 -1.291614 0.921231 -1.709203 8 1 0 -0.218205 -1.297926 -2.008330 9 1 0 2.046273 -1.553274 -1.139228 10 8 0 3.137131 0.211817 0.599363 11 6 0 4.020268 -0.925558 0.388332 12 1 0 4.885145 -0.715062 1.007283 13 1 0 3.528060 -1.838081 0.716962 14 1 0 4.306915 -0.979100 -0.659740 15 1 0 1.686507 2.207160 0.974072 16 6 0 -1.817336 -0.156616 0.123319 17 8 0 -1.450455 -0.742964 1.091648 18 6 0 -3.236389 0.072009 -0.314142 19 6 0 -4.276185 -0.530950 0.621261 20 1 0 -4.143358 -1.608733 0.715962 21 1 0 -4.210661 -0.092583 1.617546 22 1 0 -5.276337 -0.341654 0.229827 23 1 0 -3.363318 1.156121 -0.424513 24 1 0 -3.319022 -0.331335 -1.331386 25 1 0 -0.620107 2.478837 0.125901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4277375 0.4575677 0.4458577 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.3922280108 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.75D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 0.038361 0.000869 -0.000241 Ang= 4.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998896 -0.046907 0.000095 -0.002683 Ang= -5.39 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= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1873 116. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1887 1741. Error on total polarization charges = 0.01614 SCF Done: E(RB3LYP) = -539.277880632 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035708 0.000184553 0.000310470 2 6 -0.000215800 0.000432915 0.000144142 3 6 0.000181433 -0.000623207 0.000466279 4 6 0.000139275 -0.000144330 -0.000247243 5 6 -0.000352021 -0.000487802 0.000160282 6 6 0.000462959 -0.000050962 0.000803955 7 1 0.000067522 0.000238665 -0.000461461 8 1 0.000087638 0.000253390 -0.000016306 9 1 0.000001036 0.000407284 -0.000063543 10 8 0.000184720 -0.000111821 -0.000424124 11 6 -0.000748066 0.000672280 -0.000184143 12 1 0.000145165 -0.000119168 0.000209166 13 1 0.000116622 -0.000382163 0.000014700 14 1 0.000226751 0.000031217 -0.000049543 15 1 -0.000077808 -0.000074763 -0.000217732 16 6 -0.000754483 0.000734034 0.000322962 17 8 0.000316269 0.000003879 -0.000543779 18 6 0.000415040 -0.000984938 -0.000139446 19 6 -0.000391172 0.000222218 -0.000066217 20 1 -0.000007604 -0.000096288 -0.000034139 21 1 0.000113703 -0.000119815 0.000032782 22 1 0.000073657 0.000078470 0.000007978 23 1 0.000291788 -0.000266203 0.000064375 24 1 -0.000391510 0.000206553 0.000046204 25 1 0.000079177 -0.000003999 -0.000135616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984938 RMS 0.000325142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862136 RMS 0.000196041 Search for a local minimum. Step number 107 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 104 105 106 107 87 DE= 7.86D-05 DEPred=-2.16D-04 R=-3.64D-01 Trust test=-3.64D-01 RLast= 1.29D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 0 ITU= -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 0 ITU= -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90273. Iteration 1 RMS(Cart)= 0.04618483 RMS(Int)= 0.00038006 Iteration 2 RMS(Cart)= 0.00102956 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54782 -0.00011 -0.00078 0.00000 -0.00077 2.54704 R2 2.77990 0.00003 -0.00110 0.00000 -0.00110 2.77880 R3 4.72600 0.00032 -0.00345 0.00000 -0.00345 4.72255 R4 2.04759 -0.00002 -0.00028 0.00000 -0.00028 2.04731 R5 2.69951 0.00035 0.00115 0.00000 0.00115 2.70067 R6 2.04459 -0.00014 -0.00052 0.00000 -0.00052 2.04406 R7 2.69744 -0.00003 0.00007 0.00000 0.00007 2.69752 R8 2.45866 -0.00043 -0.00001 0.00000 -0.00001 2.45865 R9 2.55521 -0.00024 0.00033 0.00000 0.00033 2.55554 R10 2.04152 -0.00020 -0.00081 0.00000 -0.00081 2.04071 R11 2.77310 -0.00016 -0.00165 0.00000 -0.00165 2.77145 R12 2.04807 -0.00008 -0.00007 0.00000 -0.00007 2.04800 R13 2.06083 0.00052 0.00091 0.00000 0.00091 2.06173 R14 2.75024 -0.00027 -0.00222 0.00000 -0.00222 2.74802 R15 2.04878 0.00015 0.00035 0.00000 0.00035 2.04913 R16 2.05535 0.00037 0.00151 0.00000 0.00151 2.05686 R17 2.05580 0.00023 0.00048 0.00000 0.00048 2.05628 R18 2.24875 -0.00051 -0.00160 0.00000 -0.00160 2.24715 R19 2.83922 0.00015 0.00002 0.00000 0.00002 2.83924 R20 2.87817 0.00007 0.00083 0.00000 0.00083 2.87900 R21 2.07319 -0.00036 -0.00047 0.00000 -0.00047 2.07271 R22 2.07380 -0.00037 -0.00150 0.00000 -0.00150 2.07230 R23 2.05991 0.00006 0.00057 0.00000 0.00057 2.06048 R24 2.06062 -0.00008 -0.00041 0.00000 -0.00041 2.06021 R25 2.06089 -0.00003 -0.00024 0.00000 -0.00024 2.06065 A1 2.12108 -0.00017 -0.00005 0.00000 -0.00006 2.12102 A2 2.15953 -0.00012 -0.02154 0.00000 -0.02153 2.13800 A3 2.09697 0.00014 0.00264 0.00000 0.00264 2.09961 A4 0.68811 0.00042 0.00471 0.00000 0.00468 0.69279 A5 2.06341 0.00003 -0.00310 0.00000 -0.00310 2.06032 A6 1.74708 -0.00018 0.00811 0.00000 0.00811 1.75519 A7 2.09062 -0.00007 -0.00301 0.00000 -0.00300 2.08762 A8 2.13660 -0.00016 0.00041 0.00000 0.00040 2.13700 A9 2.05593 0.00023 0.00263 0.00000 0.00262 2.05855 A10 2.11129 0.00006 0.00007 0.00000 0.00008 2.11137 A11 2.00844 -0.00015 0.00054 0.00000 0.00054 2.00897 A12 2.16321 0.00009 -0.00076 0.00000 -0.00077 2.16245 A13 2.07649 -0.00004 0.00063 0.00000 0.00064 2.07713 A14 2.10325 -0.00008 -0.00288 0.00000 -0.00288 2.10037 A15 2.10332 0.00012 0.00215 0.00000 0.00215 2.10546 A16 2.13330 -0.00002 -0.00362 0.00000 -0.00361 2.12969 A17 2.09053 0.00001 0.00072 0.00000 0.00072 2.09124 A18 2.05703 0.00002 0.00329 0.00000 0.00329 2.06032 A19 2.01169 0.00024 0.00085 0.00000 0.00087 2.01256 A20 1.95620 -0.00015 0.00271 0.00000 0.00271 1.95890 A21 1.95009 -0.00008 0.00515 0.00000 0.00515 1.95524 A22 2.12616 0.00007 -0.00128 0.00000 -0.00128 2.12488 A23 1.82302 0.00035 0.00285 0.00000 0.00286 1.82588 A24 1.91479 0.00015 -0.00092 0.00000 -0.00092 1.91387 A25 1.91564 -0.00000 0.00187 0.00000 0.00187 1.91750 A26 1.92987 -0.00018 -0.00065 0.00000 -0.00065 1.92922 A27 1.92769 -0.00012 -0.00031 0.00000 -0.00031 1.92738 A28 1.94877 -0.00017 -0.00248 0.00000 -0.00248 1.94630 A29 1.77433 -0.00019 -0.01980 0.00000 -0.01979 1.75454 A30 2.13631 0.00086 0.02886 0.00000 0.02886 2.16517 A31 2.21818 -0.00053 -0.00157 0.00000 -0.00157 2.21662 A32 1.98859 0.00033 0.00022 0.00000 0.00022 1.98881 A33 1.86391 -0.00024 -0.00139 0.00000 -0.00139 1.86252 A34 1.85989 0.00003 0.00327 0.00000 0.00327 1.86317 A35 1.95412 -0.00009 -0.00021 0.00000 -0.00021 1.95391 A36 1.95237 -0.00000 0.00070 0.00000 0.00070 1.95308 A37 1.83509 -0.00007 -0.00277 0.00000 -0.00277 1.83232 A38 1.94077 0.00010 0.00010 0.00000 0.00010 1.94087 A39 1.94009 0.00007 0.00075 0.00000 0.00075 1.94084 A40 1.91446 -0.00017 -0.00160 0.00000 -0.00160 1.91286 A41 1.88682 -0.00009 -0.00031 0.00000 -0.00031 1.88651 A42 1.89078 0.00001 0.00020 0.00000 0.00020 1.89098 A43 1.88942 0.00007 0.00089 0.00000 0.00089 1.89031 D1 0.06398 -0.00010 0.00300 0.00000 0.00300 0.06698 D2 -3.08620 -0.00013 0.00767 0.00000 0.00767 -3.07853 D3 0.88696 0.00033 0.00368 0.00000 0.00369 0.89065 D4 -2.26322 0.00030 0.00835 0.00000 0.00836 -2.25486 D5 3.14146 0.00005 -0.00615 0.00000 -0.00615 3.13531 D6 -0.00872 0.00002 -0.00148 0.00000 -0.00148 -0.01020 D7 -0.20168 0.00005 -0.02052 0.00000 -0.02051 -0.22219 D8 -2.45823 0.00009 -0.03129 0.00000 -0.03129 -2.48952 D9 -2.05588 -0.00006 0.01244 0.00000 0.01244 -2.04344 D10 1.97075 -0.00002 0.00166 0.00000 0.00166 1.97241 D11 3.00283 -0.00010 -0.01177 0.00000 -0.01176 2.99107 D12 0.74628 -0.00007 -0.02254 0.00000 -0.02254 0.72374 D13 0.44596 -0.00010 0.00148 0.00000 0.00147 0.44743 D14 3.05272 -0.00014 0.00963 0.00000 0.00963 3.06235 D15 2.19565 -0.00004 0.02721 0.00000 0.02721 2.22287 D16 -1.48077 -0.00009 0.03536 0.00000 0.03537 -1.44539 D17 -1.94660 0.00000 0.00885 0.00000 0.00884 -1.93776 D18 0.66016 -0.00004 0.01700 0.00000 0.01700 0.67717 D19 0.07810 0.00013 0.01861 0.00000 0.01861 0.09671 D20 -3.08616 -0.00006 0.01232 0.00000 0.01232 -3.07384 D21 -3.05530 0.00016 0.01416 0.00000 0.01416 -3.04114 D22 0.06363 -0.00003 0.00787 0.00000 0.00787 0.07150 D23 -0.06717 -0.00015 -0.02166 0.00000 -0.02166 -0.08884 D24 3.05734 -0.00027 -0.02741 0.00000 -0.02742 3.02992 D25 3.09916 0.00006 -0.01482 0.00000 -0.01482 3.08435 D26 -0.05951 -0.00006 -0.02057 0.00000 -0.02057 -0.08008 D27 3.13009 0.00018 -0.00919 0.00000 -0.00919 3.12090 D28 -0.03493 -0.00001 -0.01567 0.00000 -0.01567 -0.05060 D29 -0.08587 0.00013 0.00319 0.00000 0.00319 -0.08269 D30 3.13063 -0.00013 -0.00351 0.00000 -0.00351 3.12712 D31 3.07280 0.00025 0.00901 0.00000 0.00901 3.08181 D32 0.00611 0.00000 0.00231 0.00000 0.00231 0.00843 D33 0.21397 -0.00005 0.01703 0.00000 0.01703 0.23100 D34 2.47351 -0.00012 0.02660 0.00000 0.02660 2.50011 D35 -3.00116 0.00019 0.02352 0.00000 0.02352 -2.97764 D36 -0.74162 0.00012 0.03309 0.00000 0.03309 -0.70853 D37 -3.09685 0.00004 -0.01122 0.00000 -0.01122 -3.10806 D38 -1.02790 0.00010 -0.01086 0.00000 -0.01086 -1.03876 D39 1.11953 -0.00001 -0.01334 0.00000 -0.01334 1.10619 D40 -2.46313 0.00007 -0.00444 0.00000 -0.00443 -2.46756 D41 -0.29623 0.00000 -0.00559 0.00000 -0.00559 -0.30182 D42 1.65837 -0.00017 -0.00789 0.00000 -0.00789 1.65047 D43 0.00232 0.00030 0.00447 0.00000 0.00447 0.00679 D44 2.16921 0.00024 0.00332 0.00000 0.00332 2.17253 D45 -2.15937 0.00006 0.00102 0.00000 0.00101 -2.15836 D46 -1.03157 -0.00019 -0.00927 0.00000 -0.00927 -1.04083 D47 1.07157 -0.00018 -0.00908 0.00000 -0.00908 1.06249 D48 -3.12265 -0.00016 -0.00854 0.00000 -0.00854 -3.13119 D49 3.13410 -0.00005 -0.00743 0.00000 -0.00743 3.12667 D50 -1.04594 -0.00005 -0.00724 0.00000 -0.00724 -1.05319 D51 1.04302 -0.00003 -0.00670 0.00000 -0.00670 1.03632 D52 1.07932 0.00010 -0.00425 0.00000 -0.00425 1.07507 D53 -3.10073 0.00011 -0.00407 0.00000 -0.00407 -3.10479 D54 -1.01177 0.00013 -0.00352 0.00000 -0.00352 -1.01529 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.144887 0.001800 NO RMS Displacement 0.046717 0.001200 NO Predicted change in Energy=-6.498953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085452 0.953819 0.184116 2 6 0 0.242346 1.102958 1.482951 3 6 0 1.351557 0.378579 2.018995 4 6 0 2.190364 -0.410487 1.175532 5 6 0 1.862865 -0.550572 -0.129047 6 6 0 0.620040 -0.002413 -0.682030 7 1 0 0.756546 0.380461 -1.694504 8 1 0 2.497687 -1.135602 -0.784234 9 1 0 3.084045 -0.870017 1.570934 10 8 0 1.541689 0.526746 3.297533 11 6 0 2.613269 -0.164136 3.996863 12 1 0 2.495389 0.127530 5.034581 13 1 0 2.488941 -1.239763 3.886077 14 1 0 3.577226 0.167459 3.616249 15 1 0 -0.303125 1.759483 2.147368 16 6 0 -0.410718 -1.288759 -0.869623 17 8 0 -0.713079 -1.934261 0.082197 18 6 0 -0.870737 -1.494555 -2.285044 19 6 0 -1.832003 -2.663623 -2.459137 20 1 0 -1.373923 -3.601268 -2.143124 21 1 0 -2.740833 -2.517139 -1.875067 22 1 0 -2.110770 -2.754674 -3.509413 23 1 0 -1.314187 -0.546687 -2.613586 24 1 0 0.031763 -1.612443 -2.896727 25 1 0 -0.927730 1.493071 -0.232431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347838 0.000000 3 C 2.400557 1.429131 0.000000 4 C 2.832591 2.485920 1.427464 0.000000 5 C 2.481371 2.821131 2.395588 1.352333 0.000000 6 C 1.470479 2.460008 2.824147 2.466369 1.466589 7 H 2.137034 3.298882 3.760866 3.304321 2.131060 8 H 3.460634 3.903568 3.385920 2.112089 1.083757 9 H 3.910927 3.460582 2.182033 1.079897 2.117371 10 O 3.538834 2.304999 1.301062 2.408750 3.606275 11 C 4.803120 3.680565 2.407991 2.863468 4.211362 12 H 5.556123 4.317608 3.234986 3.908294 5.246233 13 H 5.014361 4.038632 2.720050 2.850246 4.121671 14 H 5.080660 4.067867 2.747616 2.866097 4.181129 15 H 2.133268 1.081671 2.159015 3.445391 3.899991 16 C 2.499064 3.417807 3.772233 3.423396 2.502509 17 O 2.957247 3.478455 3.655563 3.456479 2.931673 18 C 3.564823 4.709970 5.193456 4.745643 3.607217 19 C 4.808650 5.833533 6.280423 5.870849 4.852459 20 H 5.274943 6.155525 6.371080 5.822259 4.882627 21 H 4.831028 5.768946 6.347957 6.169346 5.301887 22 H 5.612218 6.733660 7.236593 6.778176 5.663455 23 H 3.404180 4.682492 5.424308 5.163123 4.033188 24 H 4.011363 5.157453 5.465377 4.763145 3.484331 25 H 1.083392 2.112771 3.392074 3.915151 3.460432 6 7 8 9 10 6 C 0.000000 7 H 1.091022 0.000000 8 H 2.195477 2.481654 0.000000 9 H 3.449624 4.200480 2.441550 0.000000 10 O 4.119025 5.055520 4.509784 2.703877 0.000000 11 C 5.088335 6.011295 4.880163 2.570025 1.454188 12 H 6.017762 6.954720 5.954336 3.652187 2.021448 13 H 5.088362 6.063761 4.671480 2.418831 2.089073 14 H 5.220058 6.017117 4.714618 2.345825 2.091430 15 H 3.458613 4.217177 4.982003 4.326600 2.499172 16 C 1.659018 2.197551 2.913686 4.283110 4.947034 17 O 2.468458 3.267171 3.420172 4.215104 4.634536 18 C 2.649257 2.551955 3.705072 5.558680 6.408637 19 C 4.031459 4.068378 4.887368 6.604999 7.395911 20 H 4.366055 4.538097 4.787009 6.413067 7.425769 21 H 4.363789 4.545366 5.526360 6.965424 7.372993 22 H 4.798579 4.620008 5.593377 7.506528 8.393015 23 H 2.787181 2.447907 4.268926 6.079407 6.652038 24 H 2.800562 2.437687 3.281888 5.461467 6.724944 25 H 2.198683 2.492458 4.352918 4.993061 4.415027 11 12 13 14 15 11 C 0.000000 12 H 1.084354 0.000000 13 H 1.088441 1.785664 0.000000 14 H 1.088134 1.784274 1.799291 0.000000 15 H 3.953011 4.339464 4.451317 4.444016 0.000000 16 C 5.838832 6.731341 5.570197 6.176351 4.290174 17 O 5.433465 6.250709 5.020434 5.942514 4.251675 18 C 7.305524 8.218204 7.031009 7.574426 5.527859 19 C 8.227260 9.092451 7.807667 8.613077 6.566675 20 H 8.087707 8.966324 7.539873 8.478653 6.949286 21 H 8.287496 9.063969 7.884986 8.790875 6.357035 22 H 9.239676 10.125396 8.839998 9.574300 7.459515 23 H 7.698655 8.570991 7.562391 7.952784 5.385847 24 H 7.502223 8.485435 7.223783 7.626088 6.076588 25 H 5.759509 6.428364 6.008672 6.071591 2.474783 16 17 18 19 20 16 C 0.000000 17 O 1.189141 0.000000 18 C 1.502461 2.412888 0.000000 19 C 2.537096 2.870947 1.523502 0.000000 20 H 2.810207 2.857915 2.170616 1.090357 0.000000 21 H 2.819445 2.877919 2.170488 1.090214 1.765116 22 H 3.465195 3.940340 2.150502 1.090451 1.768166 23 H 2.099604 3.090945 1.096832 2.184813 3.091176 24 H 2.099931 3.087449 1.096613 2.184053 2.549371 25 H 2.900327 3.448431 3.625242 4.801462 5.459133 21 22 23 24 25 21 H 0.000000 22 H 1.767623 0.000000 23 H 2.542324 2.512421 0.000000 24 H 3.090235 2.504101 1.739996 0.000000 25 H 4.697593 5.493772 3.159092 4.202775 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.036391 1.623101 -0.019032 2 6 0 1.213425 1.436974 0.449992 3 6 0 1.949314 0.276346 0.057786 4 6 0 1.428358 -0.630093 -0.914133 5 6 0 0.177181 -0.434918 -1.388757 6 6 0 -0.698674 0.617341 -0.862914 7 1 0 -1.307964 1.071655 -1.645662 8 1 0 -0.226397 -1.107233 -2.136852 9 1 0 2.034228 -1.446154 -1.279020 10 8 0 3.113859 0.144089 0.622683 11 6 0 3.972491 -0.996881 0.347729 12 1 0 4.839826 -0.845422 0.980672 13 1 0 3.457516 -1.916521 0.619334 14 1 0 4.262880 -0.996896 -0.700941 15 1 0 1.693220 2.139710 1.117802 16 6 0 -1.799033 -0.143105 0.118549 17 8 0 -1.409950 -0.765970 1.053809 18 6 0 -3.227044 0.058736 -0.302679 19 6 0 -4.242184 -0.622641 0.606320 20 1 0 -4.079219 -1.700175 0.641570 21 1 0 -4.180795 -0.237516 1.624395 22 1 0 -5.249650 -0.439983 0.231180 23 1 0 -3.389225 1.142052 -0.358942 24 1 0 -3.303918 -0.293632 -1.338288 25 1 0 -0.606426 2.496006 0.275644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3656310 0.4634594 0.4517134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.3573157200 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.003957 0.000084 -0.000023 Ang= 0.45 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999408 -0.034405 -0.000785 0.000218 Ang= -3.94 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= 10990188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 1652 1434. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1519 601. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -539.277957247 A.U. after 6 cycles NFock= 6 Conv=0.84D-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 -0.000177042 -0.000007970 -0.000069632 2 6 0.000248792 -0.000033410 0.000179939 3 6 -0.000032535 0.000082066 0.000145398 4 6 0.000032072 -0.000013584 -0.000015306 5 6 0.000215343 0.000101048 0.000165129 6 6 -0.000228577 0.000027908 -0.000051090 7 1 -0.000078983 -0.000044114 0.000002079 8 1 -0.000083974 -0.000071998 -0.000012681 9 1 -0.000059642 -0.000056033 0.000012333 10 8 -0.000077019 -0.000074542 -0.000229744 11 6 -0.000006325 0.000025273 -0.000052792 12 1 0.000012535 -0.000021794 0.000003606 13 1 0.000031043 0.000049739 0.000023322 14 1 0.000054000 0.000029376 0.000012748 15 1 -0.000000096 -0.000021308 0.000024326 16 6 0.000144255 -0.000079977 -0.000131094 17 8 0.000030720 -0.000052936 0.000048331 18 6 -0.000214554 0.000010828 0.000056202 19 6 0.000127263 0.000061325 0.000044485 20 1 0.000005771 0.000029213 -0.000056270 21 1 -0.000034693 -0.000000101 0.000019641 22 1 0.000010901 0.000018008 -0.000029200 23 1 -0.000011020 -0.000050616 -0.000038225 24 1 0.000113691 0.000042165 -0.000006539 25 1 -0.000021926 0.000051432 -0.000044964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248792 RMS 0.000086332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295886 RMS 0.000081600 Search for a local minimum. Step number 108 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 104 105 106 87 107 108 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 1 ITU= 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 1 ITU= 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 -1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 1 Eigenvalues --- 0.00024 0.00081 0.00316 0.00420 0.00657 Eigenvalues --- 0.01090 0.01390 0.01532 0.01545 0.01823 Eigenvalues --- 0.01959 0.02012 0.02623 0.03131 0.03519 Eigenvalues --- 0.03699 0.04543 0.04895 0.05214 0.05710 Eigenvalues --- 0.06112 0.08360 0.08887 0.09842 0.10244 Eigenvalues --- 0.10385 0.10508 0.11866 0.13386 0.14561 Eigenvalues --- 0.15111 0.15803 0.16083 0.16257 0.16563 Eigenvalues --- 0.16942 0.17154 0.17465 0.19076 0.22064 Eigenvalues --- 0.22776 0.23775 0.25901 0.28262 0.32309 Eigenvalues --- 0.32626 0.33532 0.34044 0.34384 0.34761 Eigenvalues --- 0.34820 0.35013 0.35103 0.35416 0.35497 Eigenvalues --- 0.35694 0.35826 0.36137 0.36495 0.38200 Eigenvalues --- 0.39689 0.40477 0.41905 0.44986 0.47620 Eigenvalues --- 0.51847 0.56126 0.86096 1.19098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 RFO step: Lambda=-2.85466448D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60101 0.39899 Iteration 1 RMS(Cart)= 0.03985601 RMS(Int)= 0.00043907 Iteration 2 RMS(Cart)= 0.00066515 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54704 0.00015 0.00031 0.00164 0.00195 2.54899 R2 2.77880 -0.00009 0.00044 0.00007 0.00051 2.77931 R3 4.72255 0.00002 0.00138 0.00665 0.00803 4.73057 R4 2.04731 0.00006 0.00011 0.00049 0.00060 2.04792 R5 2.70067 -0.00013 -0.00046 -0.00050 -0.00096 2.69971 R6 2.04406 -0.00000 0.00021 0.00015 0.00036 2.04442 R7 2.69752 -0.00000 -0.00003 -0.00072 -0.00074 2.69678 R8 2.45865 -0.00022 0.00000 0.00109 0.00110 2.45975 R9 2.55554 0.00000 -0.00013 0.00102 0.00089 2.55643 R10 2.04071 -0.00002 0.00032 -0.00032 0.00001 2.04072 R11 2.77145 0.00020 0.00066 -0.00132 -0.00067 2.77078 R12 2.04800 0.00000 0.00003 0.00020 0.00022 2.04823 R13 2.06173 -0.00003 -0.00036 0.00010 -0.00026 2.06147 R14 2.74802 0.00000 0.00089 -0.00043 0.00046 2.74848 R15 2.04913 0.00000 -0.00014 0.00043 0.00029 2.04942 R16 2.05686 -0.00006 -0.00060 -0.00010 -0.00071 2.05615 R17 2.05628 0.00004 -0.00019 0.00001 -0.00018 2.05610 R18 2.24715 0.00006 0.00064 -0.00035 0.00029 2.24744 R19 2.83924 -0.00001 -0.00001 0.00154 0.00153 2.84077 R20 2.87900 -0.00015 -0.00033 0.00037 0.00003 2.87903 R21 2.07271 -0.00003 0.00019 0.00041 0.00060 2.07331 R22 2.07230 0.00009 0.00060 -0.00009 0.00051 2.07281 R23 2.06048 -0.00004 -0.00023 -0.00063 -0.00085 2.05962 R24 2.06021 0.00005 0.00016 0.00035 0.00051 2.06072 R25 2.06065 0.00002 0.00010 0.00043 0.00053 2.06118 A1 2.12102 0.00006 0.00002 -0.00023 -0.00021 2.12081 A2 2.13800 0.00015 0.00859 0.00980 0.01839 2.15639 A3 2.09961 -0.00002 -0.00105 -0.00110 -0.00218 2.09743 A4 0.69279 -0.00029 -0.00187 -0.00022 -0.00204 0.69075 A5 2.06032 -0.00005 0.00124 0.00183 0.00306 2.06338 A6 1.75519 0.00005 -0.00324 -0.00269 -0.00594 1.74925 A7 2.08762 0.00000 0.00120 0.00052 0.00172 2.08934 A8 2.13700 0.00002 -0.00016 0.00007 -0.00009 2.13691 A9 2.05855 -0.00002 -0.00105 -0.00059 -0.00164 2.05692 A10 2.11137 0.00003 -0.00003 -0.00033 -0.00035 2.11102 A11 2.00897 -0.00009 -0.00021 0.00005 -0.00016 2.00881 A12 2.16245 0.00007 0.00031 0.00028 0.00058 2.16303 A13 2.07713 -0.00002 -0.00025 0.00057 0.00032 2.07744 A14 2.10037 0.00001 0.00115 -0.00164 -0.00049 2.09988 A15 2.10546 0.00002 -0.00086 0.00112 0.00026 2.10572 A16 2.12969 0.00006 0.00144 0.00037 0.00181 2.13149 A17 2.09124 0.00001 -0.00029 -0.00134 -0.00163 2.08961 A18 2.06032 -0.00007 -0.00131 0.00151 0.00020 2.06051 A19 2.01256 -0.00012 -0.00035 0.00086 0.00050 2.01306 A20 1.95890 0.00008 -0.00108 -0.00184 -0.00291 1.95599 A21 1.95524 0.00004 -0.00206 -0.00005 -0.00210 1.95314 A22 2.12488 0.00012 0.00051 0.00036 0.00087 2.12575 A23 1.82588 -0.00000 -0.00114 0.00060 -0.00054 1.82534 A24 1.91387 0.00003 0.00037 0.00178 0.00215 1.91602 A25 1.91750 0.00003 -0.00074 -0.00140 -0.00214 1.91536 A26 1.92922 -0.00003 0.00026 -0.00072 -0.00046 1.92876 A27 1.92738 -0.00003 0.00012 -0.00014 -0.00002 1.92737 A28 1.94630 -0.00000 0.00099 -0.00008 0.00091 1.94721 A29 1.75454 0.00014 0.00790 0.00264 0.01055 1.76509 A30 2.16517 -0.00030 -0.01152 -0.00695 -0.01846 2.14672 A31 2.21662 0.00013 0.00062 0.00395 0.00458 2.22119 A32 1.98881 0.00013 -0.00009 0.00417 0.00409 1.99289 A33 1.86252 0.00001 0.00056 0.00106 0.00162 1.86414 A34 1.86317 -0.00010 -0.00131 -0.00050 -0.00182 1.86135 A35 1.95391 -0.00007 0.00008 -0.00623 -0.00614 1.94777 A36 1.95308 0.00002 -0.00028 0.00171 0.00143 1.95451 A37 1.83232 0.00001 0.00110 -0.00036 0.00074 1.83307 A38 1.94087 0.00001 -0.00004 0.00333 0.00329 1.94416 A39 1.94084 0.00001 -0.00030 -0.00258 -0.00287 1.93797 A40 1.91286 -0.00005 0.00064 0.00049 0.00113 1.91399 A41 1.88651 0.00001 0.00012 0.00006 0.00018 1.88669 A42 1.89098 0.00000 -0.00008 -0.00131 -0.00140 1.88959 A43 1.89031 0.00001 -0.00036 -0.00005 -0.00041 1.88991 D1 0.06698 0.00008 -0.00120 -0.00388 -0.00506 0.06192 D2 -3.07853 0.00007 -0.00306 -0.00450 -0.00755 -3.08608 D3 0.89065 -0.00022 -0.00147 -0.00181 -0.00330 0.88735 D4 -2.25486 -0.00023 -0.00333 -0.00243 -0.00578 -2.26065 D5 3.13531 0.00003 0.00245 0.00446 0.00691 -3.14097 D6 -0.01020 0.00003 0.00059 0.00384 0.00442 -0.00578 D7 -0.22219 -0.00000 0.00818 0.00815 0.01633 -0.20586 D8 -2.48952 -0.00004 0.01249 0.00919 0.02167 -2.46785 D9 -2.04344 -0.00008 -0.00496 -0.00770 -0.01266 -2.05610 D10 1.97241 -0.00011 -0.00066 -0.00666 -0.00732 1.96509 D11 2.99107 0.00004 0.00469 0.00011 0.00480 2.99587 D12 0.72374 0.00001 0.00899 0.00115 0.01014 0.73388 D13 0.44743 0.00010 -0.00059 0.00533 0.00474 0.45217 D14 3.06235 0.00015 -0.00384 0.00677 0.00295 3.06530 D15 2.22287 -0.00008 -0.01086 -0.00589 -0.01675 2.20611 D16 -1.44539 -0.00004 -0.01411 -0.00445 -0.01855 -1.46395 D17 -1.93776 -0.00007 -0.00353 0.00074 -0.00280 -1.94056 D18 0.67717 -0.00003 -0.00678 0.00218 -0.00460 0.67257 D19 0.09671 -0.00008 -0.00743 -0.00100 -0.00843 0.08828 D20 -3.07384 -0.00007 -0.00492 -0.00100 -0.00591 -3.07975 D21 -3.04114 -0.00008 -0.00565 -0.00041 -0.00606 -3.04720 D22 0.07150 -0.00006 -0.00314 -0.00040 -0.00355 0.06796 D23 -0.08884 0.00004 0.00864 0.00092 0.00957 -0.07927 D24 3.02992 0.00009 0.01094 0.00345 0.01439 3.04431 D25 3.08435 0.00002 0.00591 0.00092 0.00684 3.09118 D26 -0.08008 0.00007 0.00821 0.00345 0.01166 -0.06842 D27 3.12090 0.00012 0.00366 0.00636 0.01002 3.13093 D28 -0.05060 0.00014 0.00625 0.00635 0.01260 -0.03800 D29 -0.08269 0.00002 -0.00127 0.00395 0.00268 -0.08000 D30 3.12712 0.00006 0.00140 -0.00564 -0.00424 3.12287 D31 3.08181 -0.00003 -0.00359 0.00145 -0.00215 3.07966 D32 0.00843 0.00002 -0.00092 -0.00814 -0.00907 -0.00064 D33 0.23100 -0.00005 -0.00680 -0.00819 -0.01499 0.21601 D34 2.50011 0.00001 -0.01061 -0.01010 -0.02072 2.47939 D35 -2.97764 -0.00009 -0.00938 0.00113 -0.00825 -2.98589 D36 -0.70853 -0.00003 -0.01320 -0.00078 -0.01398 -0.72251 D37 -3.10806 0.00002 0.00447 -0.00670 -0.00223 -3.11029 D38 -1.03876 -0.00000 0.00433 -0.00634 -0.00200 -1.04077 D39 1.10619 0.00004 0.00532 -0.00618 -0.00085 1.10533 D40 -2.46756 -0.00000 0.00177 0.00535 0.00713 -2.46043 D41 -0.30182 -0.00000 0.00223 0.00093 0.00317 -0.29865 D42 1.65047 -0.00004 0.00315 0.00077 0.00393 1.65440 D43 0.00679 0.00000 -0.00178 0.00534 0.00355 0.01034 D44 2.17253 0.00000 -0.00132 0.00092 -0.00041 2.17212 D45 -2.15836 -0.00003 -0.00040 0.00076 0.00035 -2.15801 D46 -1.04083 0.00000 0.00370 -0.03634 -0.03264 -1.07348 D47 1.06249 0.00003 0.00362 -0.03575 -0.03213 1.03036 D48 -3.13119 0.00002 0.00341 -0.03713 -0.03372 3.11827 D49 3.12667 -0.00005 0.00296 -0.03607 -0.03310 3.09357 D50 -1.05319 -0.00002 0.00289 -0.03548 -0.03259 -1.08578 D51 1.03632 -0.00003 0.00267 -0.03686 -0.03418 1.00214 D52 1.07507 -0.00002 0.00170 -0.03261 -0.03091 1.04415 D53 -3.10479 0.00001 0.00162 -0.03203 -0.03041 -3.13520 D54 -1.01529 -0.00000 0.00141 -0.03340 -0.03200 -1.04729 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.184703 0.001800 NO RMS Displacement 0.039683 0.001200 NO Predicted change in Energy=-1.448658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092969 0.920371 0.193559 2 6 0 0.240079 1.086367 1.490080 3 6 0 1.355240 0.376034 2.031200 4 6 0 2.189788 -0.425933 1.196387 5 6 0 1.858954 -0.582660 -0.105944 6 6 0 0.618742 -0.037191 -0.666463 7 1 0 0.763637 0.348230 -1.676653 8 1 0 2.494187 -1.175031 -0.754296 9 1 0 3.080834 -0.885878 1.597228 10 8 0 1.552602 0.546945 3.306391 11 6 0 2.638654 -0.117414 4.009590 12 1 0 2.524338 0.191543 5.042854 13 1 0 2.529777 -1.196308 3.920010 14 1 0 3.594069 0.222274 3.615095 15 1 0 -0.305067 1.749016 2.148967 16 6 0 -0.413160 -1.319801 -0.876805 17 8 0 -0.714622 -1.982605 0.063532 18 6 0 -0.876809 -1.489991 -2.296624 19 6 0 -1.849175 -2.644825 -2.501498 20 1 0 -1.392908 -3.599699 -2.240865 21 1 0 -2.742437 -2.517791 -1.889039 22 1 0 -2.154678 -2.686181 -3.547754 23 1 0 -1.316192 -0.532735 -2.603775 24 1 0 0.025389 -1.598935 -2.910891 25 1 0 -0.937101 1.455905 -0.224857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348867 0.000000 3 C 2.402194 1.428624 0.000000 4 C 2.833580 2.484888 1.427072 0.000000 5 C 2.481695 2.820230 2.395873 1.352805 0.000000 6 C 1.470746 2.460985 2.826760 2.467695 1.466235 7 H 2.135137 3.293502 3.754856 3.299636 2.129179 8 H 3.461577 3.902838 3.385557 2.111628 1.083875 9 H 3.912269 3.459931 2.181383 1.079901 2.117954 10 O 3.540773 2.304925 1.301643 2.409277 3.607477 11 C 4.806335 3.681057 2.409288 2.865445 4.214500 12 H 5.558520 4.317493 3.235875 3.910052 5.249023 13 H 5.024497 4.044488 2.723858 2.850823 4.127332 14 H 5.078237 4.063446 2.746765 2.870945 4.183859 15 H 2.134305 1.081860 2.157676 3.444142 3.899273 16 C 2.503312 3.437806 3.802577 3.445644 2.510001 17 O 2.971638 3.516402 3.703947 3.484564 2.934597 18 C 3.553205 4.714254 5.214802 4.768371 3.620321 19 C 4.801898 5.849742 6.319749 5.908559 4.872518 20 H 5.295970 6.208527 6.450528 5.892640 4.922907 21 H 4.814338 5.770944 6.366589 6.182440 5.300656 22 H 5.590643 6.734000 7.267835 6.818357 5.690352 23 H 3.381253 4.669381 5.426362 5.171512 4.040199 24 H 3.999815 5.159989 5.485734 4.788559 3.501786 25 H 1.083710 2.112658 3.392749 3.916464 3.462342 6 7 8 9 10 6 C 0.000000 7 H 1.090883 0.000000 8 H 2.195379 2.483117 0.000000 9 H 3.450575 4.196513 2.440785 0.000000 10 O 4.122728 5.049028 4.510096 2.703648 0.000000 11 C 5.094307 6.005487 4.882011 2.570127 1.454431 12 H 6.023281 6.948121 5.956121 3.652788 2.021357 13 H 5.102093 6.068565 4.674490 2.407352 2.090534 14 H 5.220310 6.002483 4.717391 2.358643 2.090047 15 H 3.459856 4.211852 4.981447 4.325669 2.497106 16 C 1.659564 2.192472 2.913526 4.303153 4.984786 17 O 2.468884 3.262864 3.408442 4.237985 4.696282 18 C 2.646644 2.540567 3.720429 5.584798 6.437773 19 C 4.032087 4.057775 4.906915 6.648191 7.449233 20 H 4.383713 4.533780 4.816473 6.489233 7.526137 21 H 4.352653 4.533402 5.523846 6.980521 7.404894 22 H 4.796962 4.607085 5.630181 7.557944 8.436607 23 H 2.782572 2.441586 4.283936 6.091550 6.657759 24 H 2.797958 2.420703 3.305384 5.492480 6.752169 25 H 2.201136 2.495429 4.356130 4.994772 4.415263 11 12 13 14 15 11 C 0.000000 12 H 1.084507 0.000000 13 H 1.088067 1.785199 0.000000 14 H 1.088040 1.784310 1.799462 0.000000 15 H 3.951072 4.336569 4.455095 4.436635 0.000000 16 C 5.885249 6.779042 5.628993 6.213939 4.310988 17 O 5.504068 6.325458 5.100667 6.003324 4.294388 18 C 7.349203 8.262160 7.094901 7.607169 5.530040 19 C 8.301969 9.170052 7.906276 8.675360 6.581561 20 H 8.212672 9.097850 7.688961 8.588928 7.004483 21 H 8.337372 9.117595 7.955351 8.829198 6.360181 22 H 9.310642 10.196717 8.940433 9.633982 7.452830 23 H 7.716858 8.587501 7.602078 7.959588 5.368177 24 H 7.544344 8.527169 7.286651 7.657726 6.076195 25 H 5.761241 6.428760 6.019419 6.066183 2.473949 16 17 18 19 20 16 C 0.000000 17 O 1.189295 0.000000 18 C 1.503270 2.416467 0.000000 19 C 2.541153 2.881862 1.523520 0.000000 20 H 2.831696 2.895740 2.172633 1.089905 0.000000 21 H 2.808082 2.865483 2.168655 1.090486 1.765088 22 H 3.468984 3.950971 2.151545 1.090731 1.767136 23 H 2.101753 3.094922 1.097151 2.180701 3.089314 24 H 2.099464 3.089015 1.096883 2.185287 2.542353 25 H 2.898982 3.457748 3.601966 4.778176 5.461793 21 22 23 24 25 21 H 0.000000 22 H 1.767810 0.000000 23 H 2.546659 2.496295 0.000000 24 H 3.090200 2.518013 1.740960 0.000000 25 H 4.671081 5.448029 3.123724 4.180097 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.041020 1.598071 -0.098907 2 6 0 1.214574 1.452535 0.371992 3 6 0 1.961595 0.279303 0.045723 4 6 0 1.441282 -0.694222 -0.858742 5 6 0 0.185320 -0.540598 -1.337323 6 6 0 -0.695746 0.539500 -0.882398 7 1 0 -1.296790 0.945018 -1.697461 8 1 0 -0.214872 -1.263843 -2.038427 9 1 0 2.049664 -1.531173 -1.167888 10 8 0 3.134026 0.197953 0.605243 11 6 0 4.011214 -0.940963 0.384376 12 1 0 4.882060 -0.737981 0.998039 13 1 0 3.518531 -1.854148 0.711863 14 1 0 4.290266 -0.991679 -0.666047 15 1 0 1.692102 2.199699 0.991777 16 6 0 -1.815421 -0.153105 0.127938 17 8 0 -1.442627 -0.733600 1.096686 18 6 0 -3.235946 0.058417 -0.316122 19 6 0 -4.278045 -0.545098 0.617103 20 1 0 -4.167040 -1.626849 0.690494 21 1 0 -4.193705 -0.127017 1.620725 22 1 0 -5.278157 -0.328925 0.239294 23 1 0 -3.374747 1.140723 -0.430522 24 1 0 -3.311105 -0.346957 -1.332575 25 1 0 -0.614237 2.485268 0.143440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4137695 0.4577681 0.4464195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.2302392761 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999554 0.029867 0.000713 0.000018 Ang= 3.42 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= 11036172. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1216 426. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1403 231. Error on total polarization charges = 0.01616 SCF Done: E(RB3LYP) = -539.277886405 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0043 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 0.000416970 0.000438283 0.000703235 2 6 -0.000343801 -0.000015334 -0.000291373 3 6 -0.000052030 -0.000212988 0.000540977 4 6 -0.000206646 -0.000308109 -0.000323826 5 6 0.000538233 0.000245306 0.000594670 6 6 -0.000747838 -0.000152087 -0.000137929 7 1 0.000212539 0.000103091 -0.000121993 8 1 -0.000339748 -0.000092712 -0.000027508 9 1 0.000199891 0.000014833 -0.000198950 10 8 -0.000130261 -0.000074253 -0.000688315 11 6 -0.000149416 0.000390307 -0.000027418 12 1 0.000022453 -0.000048969 -0.000063122 13 1 -0.000021370 -0.000174477 -0.000089776 14 1 0.000201427 0.000020101 0.000139148 15 1 -0.000089391 -0.000076252 -0.000156798 16 6 0.000086872 0.000644533 0.000090194 17 8 0.000023748 -0.000192985 -0.000592926 18 6 -0.000224529 -0.000354811 -0.000175612 19 6 -0.000184914 0.000135513 0.000327763 20 1 0.000158999 -0.000083769 0.000200625 21 1 0.000015068 -0.000133802 -0.000158998 22 1 0.000185052 0.000132413 0.000093211 23 1 0.000393733 0.000015710 0.000417104 24 1 -0.000080152 0.000050363 0.000010822 25 1 0.000115110 -0.000269904 -0.000063203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747838 RMS 0.000278948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764328 RMS 0.000218628 Search for a local minimum. Step number 109 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 103 104 105 106 87 107 108 109 DE= 7.08D-05 DEPred=-1.45D-05 R=-4.89D+00 Trust test=-4.89D+00 RLast= 1.20D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 -1 ITU= 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 1 ITU= 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 0 ITU= -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 1 Eigenvalues --- 0.00088 0.00134 0.00236 0.00445 0.00606 Eigenvalues --- 0.01201 0.01495 0.01538 0.01815 0.01875 Eigenvalues --- 0.02010 0.02230 0.02718 0.03046 0.03504 Eigenvalues --- 0.03625 0.04786 0.05085 0.05116 0.05732 Eigenvalues --- 0.05882 0.08316 0.09089 0.09818 0.10036 Eigenvalues --- 0.10501 0.11157 0.11634 0.14264 0.14627 Eigenvalues --- 0.15589 0.15850 0.16224 0.16355 0.16581 Eigenvalues --- 0.16751 0.17092 0.17446 0.19155 0.21251 Eigenvalues --- 0.22147 0.23924 0.25650 0.28936 0.31978 Eigenvalues --- 0.33035 0.33125 0.33972 0.34367 0.34618 Eigenvalues --- 0.34809 0.35033 0.35133 0.35350 0.35519 Eigenvalues --- 0.35757 0.35873 0.35992 0.36607 0.38947 Eigenvalues --- 0.39546 0.40634 0.41041 0.42866 0.45643 Eigenvalues --- 0.51888 0.54606 0.85708 1.19633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 RFO step: Lambda=-4.68772772D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.04046 0.95954 0.00000 Iteration 1 RMS(Cart)= 0.00909701 RMS(Int)= 0.00009253 Iteration 2 RMS(Cart)= 0.00009790 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54899 -0.00076 -0.00187 0.00039 -0.00147 2.54752 R2 2.77931 -0.00011 -0.00049 0.00126 0.00078 2.78009 R3 4.73057 -0.00036 -0.00770 0.00577 -0.00193 4.72865 R4 2.04792 -0.00020 -0.00058 0.00030 -0.00028 2.04764 R5 2.69971 0.00013 0.00092 -0.00011 0.00080 2.70051 R6 2.04442 -0.00010 -0.00034 -0.00001 -0.00035 2.04407 R7 2.69678 0.00024 0.00071 0.00011 0.00081 2.69759 R8 2.45975 -0.00071 -0.00105 -0.00029 -0.00134 2.45841 R9 2.55643 -0.00056 -0.00086 -0.00056 -0.00143 2.55500 R10 2.04072 0.00009 -0.00001 0.00020 0.00019 2.04090 R11 2.77078 0.00001 0.00064 0.00077 0.00141 2.77220 R12 2.04823 -0.00013 -0.00021 -0.00000 -0.00021 2.04801 R13 2.06147 0.00018 0.00025 0.00081 0.00106 2.06253 R14 2.74848 -0.00007 -0.00044 0.00024 -0.00020 2.74828 R15 2.04942 -0.00007 -0.00028 -0.00001 -0.00029 2.04914 R16 2.05615 0.00018 0.00068 -0.00004 0.00063 2.05678 R17 2.05610 0.00013 0.00017 0.00020 0.00037 2.05647 R18 2.24744 -0.00037 -0.00028 0.00063 0.00035 2.24779 R19 2.84077 -0.00074 -0.00147 -0.00048 -0.00195 2.83882 R20 2.87903 -0.00020 -0.00003 -0.00062 -0.00065 2.87838 R21 2.07331 -0.00026 -0.00058 0.00002 -0.00056 2.07276 R22 2.07281 -0.00008 -0.00049 0.00018 -0.00031 2.07249 R23 2.05962 0.00018 0.00082 -0.00014 0.00068 2.06030 R24 2.06072 -0.00011 -0.00049 0.00002 -0.00047 2.06025 R25 2.06118 -0.00015 -0.00051 0.00012 -0.00039 2.06079 A1 2.12081 0.00012 0.00020 -0.00002 0.00018 2.12099 A2 2.15639 -0.00006 -0.01765 0.01694 -0.00067 2.15572 A3 2.09743 0.00007 0.00209 -0.00038 0.00175 2.09918 A4 0.69075 -0.00040 0.00196 -0.00303 -0.00120 0.68955 A5 2.06338 -0.00021 -0.00294 0.00085 -0.00206 2.06131 A6 1.74925 0.00009 0.00570 -0.00715 -0.00143 1.74781 A7 2.08934 -0.00015 -0.00165 0.00134 -0.00028 2.08906 A8 2.13691 -0.00009 0.00009 -0.00061 -0.00054 2.13637 A9 2.05692 0.00024 0.00157 -0.00073 0.00082 2.05774 A10 2.11102 0.00013 0.00034 0.00026 0.00061 2.11163 A11 2.00881 -0.00031 0.00016 -0.00052 -0.00037 2.00845 A12 2.16303 0.00018 -0.00056 0.00030 -0.00026 2.16276 A13 2.07744 -0.00018 -0.00030 -0.00011 -0.00041 2.07704 A14 2.09988 0.00031 0.00047 0.00073 0.00120 2.10108 A15 2.10572 -0.00013 -0.00025 -0.00061 -0.00087 2.10486 A16 2.13149 0.00003 -0.00173 0.00191 0.00020 2.13170 A17 2.08961 0.00020 0.00156 -0.00031 0.00125 2.09086 A18 2.06051 -0.00024 -0.00019 -0.00144 -0.00164 2.05888 A19 2.01306 0.00003 -0.00048 0.00026 -0.00017 2.01289 A20 1.95599 0.00006 0.00279 -0.00373 -0.00096 1.95503 A21 1.95314 -0.00010 0.00202 -0.00462 -0.00261 1.95053 A22 2.12575 0.00022 -0.00084 0.00114 0.00030 2.12605 A23 1.82534 -0.00001 0.00052 -0.00023 0.00029 1.82563 A24 1.91602 -0.00012 -0.00206 0.00151 -0.00055 1.91547 A25 1.91536 0.00030 0.00205 -0.00120 0.00086 1.91622 A26 1.92876 0.00000 0.00044 -0.00055 -0.00011 1.92866 A27 1.92737 -0.00012 0.00002 -0.00015 -0.00013 1.92724 A28 1.94721 -0.00004 -0.00087 0.00055 -0.00032 1.94689 A29 1.76509 0.00032 -0.01013 0.01459 0.00447 1.76956 A30 2.14672 0.00033 0.01771 -0.01728 0.00043 2.14714 A31 2.22119 -0.00062 -0.00439 0.00032 -0.00408 2.21711 A32 1.99289 -0.00043 -0.00392 0.00102 -0.00290 1.99000 A33 1.86414 -0.00020 -0.00155 -0.00069 -0.00225 1.86189 A34 1.86135 0.00017 0.00174 -0.00073 0.00102 1.86237 A35 1.94777 0.00050 0.00590 -0.00042 0.00548 1.95325 A36 1.95451 0.00008 -0.00137 0.00078 -0.00059 1.95391 A37 1.83307 -0.00012 -0.00071 -0.00012 -0.00083 1.83223 A38 1.94416 -0.00019 -0.00316 -0.00005 -0.00321 1.94095 A39 1.93797 0.00030 0.00276 -0.00008 0.00267 1.94064 A40 1.91399 -0.00028 -0.00108 0.00017 -0.00091 1.91308 A41 1.88669 -0.00004 -0.00018 0.00002 -0.00015 1.88654 A42 1.88959 0.00020 0.00134 0.00008 0.00142 1.89101 A43 1.88991 0.00001 0.00039 -0.00014 0.00025 1.89016 D1 0.06192 0.00020 0.00486 -0.00246 0.00238 0.06429 D2 -3.08608 0.00020 0.00724 -0.00465 0.00256 -3.08352 D3 0.88735 -0.00025 0.00317 -0.00240 0.00082 0.88817 D4 -2.26065 -0.00025 0.00555 -0.00459 0.00101 -2.25964 D5 -3.14097 -0.00009 -0.00663 0.00637 -0.00025 -3.14121 D6 -0.00578 -0.00008 -0.00424 0.00418 -0.00006 -0.00584 D7 -0.20586 -0.00017 -0.01567 0.01490 -0.00075 -0.20661 D8 -2.46785 -0.00011 -0.02079 0.02485 0.00407 -2.46379 D9 -2.05610 0.00018 0.01215 -0.01128 0.00087 -2.05523 D10 1.96509 0.00024 0.00702 -0.00133 0.00569 1.97078 D11 2.99587 0.00010 -0.00460 0.00627 0.00169 2.99755 D12 0.73388 0.00017 -0.00973 0.01623 0.00650 0.74038 D13 0.45217 0.00008 -0.00455 -0.00197 -0.00654 0.44563 D14 3.06530 -0.00010 -0.00283 -0.00363 -0.00647 3.05883 D15 2.20611 0.00017 0.01608 -0.02212 -0.00604 2.20007 D16 -1.46395 -0.00001 0.01780 -0.02378 -0.00596 -1.46991 D17 -1.94056 -0.00007 0.00269 -0.00961 -0.00692 -1.94748 D18 0.67257 -0.00025 0.00441 -0.01127 -0.00684 0.66572 D19 0.08828 -0.00010 0.00809 -0.01101 -0.00291 0.08537 D20 -3.07975 -0.00012 0.00567 -0.00930 -0.00363 -3.08337 D21 -3.04720 -0.00010 0.00582 -0.00892 -0.00308 -3.05028 D22 0.06796 -0.00012 0.00340 -0.00721 -0.00380 0.06416 D23 -0.07927 -0.00002 -0.00918 0.01103 0.00185 -0.07742 D24 3.04431 -0.00003 -0.01381 0.01156 -0.00225 3.04207 D25 3.09118 0.00001 -0.00656 0.00918 0.00263 3.09381 D26 -0.06842 -0.00000 -0.01119 0.00972 -0.00147 -0.06989 D27 3.13093 0.00015 -0.00962 0.00937 -0.00024 3.13068 D28 -0.03800 0.00013 -0.01209 0.01113 -0.00097 -0.03896 D29 -0.08000 0.00005 -0.00257 0.00232 -0.00026 -0.08026 D30 3.12287 0.00017 0.00407 -0.00072 0.00336 3.12623 D31 3.07966 0.00006 0.00206 0.00177 0.00382 3.08349 D32 -0.00064 0.00018 0.00870 -0.00127 0.00744 0.00679 D33 0.21601 0.00004 0.01439 -0.01472 -0.00033 0.21568 D34 2.47939 0.00005 0.01988 -0.02423 -0.00433 2.47506 D35 -2.98589 -0.00007 0.00792 -0.01170 -0.00378 -2.98968 D36 -0.72251 -0.00005 0.01341 -0.02121 -0.00779 -0.73030 D37 -3.11029 0.00013 0.00214 0.00753 0.00967 -3.10062 D38 -1.04077 0.00007 0.00192 0.00751 0.00943 -1.03134 D39 1.10533 0.00013 0.00082 0.00842 0.00924 1.11457 D40 -2.46043 -0.00014 -0.00684 0.00568 -0.00116 -2.46159 D41 -0.29865 0.00006 -0.00305 0.00531 0.00227 -0.29638 D42 1.65440 -0.00008 -0.00377 0.00454 0.00078 1.65518 D43 0.01034 0.00004 -0.00340 0.00551 0.00210 0.01243 D44 2.17212 0.00025 0.00039 0.00514 0.00552 2.17764 D45 -2.15801 0.00010 -0.00033 0.00437 0.00403 -2.15398 D46 -1.07348 -0.00003 0.03132 -0.00256 0.02877 -1.04471 D47 1.03036 -0.00001 0.03083 -0.00262 0.02822 1.05858 D48 3.11827 0.00002 0.03236 -0.00273 0.02963 -3.13528 D49 3.09357 0.00017 0.03176 -0.00208 0.02968 3.12326 D50 -1.08578 0.00019 0.03127 -0.00214 0.02914 -1.05664 D51 1.00214 0.00022 0.03280 -0.00225 0.03055 1.03268 D52 1.04415 -0.00006 0.02966 -0.00216 0.02750 1.07165 D53 -3.13520 -0.00004 0.02918 -0.00222 0.02695 -3.10825 D54 -1.04729 -0.00002 0.03070 -0.00234 0.02836 -1.01892 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.060013 0.001800 NO RMS Displacement 0.009103 0.001200 NO Predicted change in Energy=-2.363308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092389 0.921789 0.192903 2 6 0 0.238799 1.085274 1.489411 3 6 0 1.354191 0.374218 2.030227 4 6 0 2.188704 -0.428667 1.195525 5 6 0 1.858771 -0.583654 -0.106459 6 6 0 0.619112 -0.035865 -0.667896 7 1 0 0.769199 0.353616 -1.676373 8 1 0 2.490989 -1.178719 -0.755101 9 1 0 3.081005 -0.887650 1.594940 10 8 0 1.552239 0.545970 3.304474 11 6 0 2.637822 -0.118542 4.008035 12 1 0 2.518322 0.183385 5.042631 13 1 0 2.532780 -1.197528 3.911212 14 1 0 3.594169 0.226373 3.619848 15 1 0 -0.307958 1.746110 2.148481 16 6 0 -0.410947 -1.316222 -0.880079 17 8 0 -0.706687 -1.986129 0.057270 18 6 0 -0.880143 -1.485408 -2.297101 19 6 0 -1.848290 -2.644471 -2.495407 20 1 0 -1.392410 -3.592564 -2.209107 21 1 0 -2.751596 -2.509710 -1.900016 22 1 0 -2.136248 -2.705291 -3.545466 23 1 0 -1.320981 -0.527558 -2.599225 24 1 0 0.018806 -1.591592 -2.916297 25 1 0 -0.936087 1.456542 -0.227004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348090 0.000000 3 C 2.401705 1.429050 0.000000 4 C 2.834143 2.486064 1.427502 0.000000 5 C 2.482539 2.820715 2.395318 1.352050 0.000000 6 C 1.471159 2.460806 2.826372 2.467843 1.466983 7 H 2.135263 3.292239 3.752536 3.297690 2.128444 8 H 3.461890 3.903313 3.385553 2.111610 1.083761 9 H 3.912826 3.461460 2.182584 1.080000 2.116844 10 O 3.539479 2.304436 1.300933 2.408873 3.606172 11 C 4.805369 3.680754 2.408785 2.864978 4.213349 12 H 5.557060 4.316828 3.235150 3.909409 5.247522 13 H 5.020840 4.042110 2.719845 2.843323 4.119807 14 H 5.081168 4.066323 2.750682 2.877803 4.189644 15 H 2.133134 1.081675 2.158428 3.445446 3.899650 16 C 2.502291 3.435671 3.800419 3.442975 2.507342 17 O 2.975188 3.518308 3.702839 3.479167 2.928365 18 C 3.551799 4.711487 5.213083 4.767910 3.621287 19 C 4.798793 5.843434 6.312665 5.901703 4.867889 20 H 5.276276 6.182398 6.422704 5.867380 4.903554 21 H 4.819427 5.775344 6.373487 6.190289 5.308674 22 H 5.595397 6.734925 7.263256 6.809201 5.682278 23 H 3.377281 4.663806 5.422322 5.169894 4.040774 24 H 3.999571 5.159871 5.487783 4.792487 3.506650 25 H 1.083563 2.112883 3.392918 3.916876 3.462392 6 7 8 9 10 6 C 0.000000 7 H 1.091443 0.000000 8 H 2.194913 2.482207 0.000000 9 H 3.450635 4.193648 2.440396 0.000000 10 O 4.121769 5.045690 4.509540 2.704607 0.000000 11 C 5.093757 6.002265 4.881905 2.571180 1.454327 12 H 6.022059 6.945029 5.955650 3.653807 2.021380 13 H 5.097039 6.061136 4.666537 2.400352 2.090306 14 H 5.225369 6.003882 4.725618 2.367411 2.090713 15 H 3.459317 4.210560 4.981919 4.327606 2.497396 16 C 1.656912 2.194354 2.907879 4.301526 4.983206 17 O 2.467213 3.264685 3.396615 4.232931 4.696659 18 C 2.646366 2.547086 3.719725 5.585338 6.435885 19 C 4.028982 4.063323 4.899637 6.641936 7.441850 20 H 4.367111 4.530861 4.798080 6.465198 7.496532 21 H 4.358865 4.543639 5.528749 6.990353 7.412617 22 H 4.795649 4.614330 5.614970 7.546345 8.431922 23 H 2.781323 2.448873 4.284381 6.090827 6.652933 24 H 2.799278 2.425765 3.309520 5.497623 6.754152 25 H 2.200070 2.495018 4.355265 4.995172 4.415002 11 12 13 14 15 11 C 0.000000 12 H 1.084357 0.000000 13 H 1.088403 1.785284 0.000000 14 H 1.088234 1.784266 1.799704 0.000000 15 H 3.951264 4.336597 4.454437 4.438594 0.000000 16 C 5.884139 6.775540 5.624596 6.218513 4.308209 17 O 5.502924 6.321495 5.095969 6.007037 4.296715 18 C 7.348411 8.258699 7.090421 7.613143 5.525695 19 C 8.294594 9.158935 7.895073 8.675163 6.573852 20 H 8.183182 9.063075 7.655169 8.568954 6.976106 21 H 8.346771 9.122782 7.963467 8.844421 6.361895 22 H 9.302601 10.186505 8.926097 9.631929 7.455109 23 H 7.713320 8.581588 7.595138 7.962662 5.360644 24 H 7.548211 8.528931 7.286304 7.668729 6.074455 25 H 5.761013 6.428291 6.016806 6.069168 2.474131 16 17 18 19 20 16 C 0.000000 17 O 1.189480 0.000000 18 C 1.502238 2.413270 0.000000 19 C 2.537614 2.872775 1.523175 0.000000 20 H 2.812707 2.861349 2.170315 1.090264 0.000000 21 H 2.818390 2.878673 2.170071 1.090235 1.765077 22 H 3.465611 3.942150 2.150425 1.090523 1.768164 23 H 2.098956 3.092209 1.096857 2.184069 3.090560 24 H 2.099214 3.086115 1.096717 2.184434 2.548635 25 H 2.896636 3.461997 3.597708 4.774524 5.443385 21 22 23 24 25 21 H 0.000000 22 H 1.767600 0.000000 23 H 2.542535 2.510489 0.000000 24 H 3.090453 2.506081 1.740038 0.000000 25 H 4.671852 5.456503 3.116445 4.175552 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.040674 1.599636 -0.094899 2 6 0 1.213222 1.451674 0.377541 3 6 0 1.960170 0.278856 0.047770 4 6 0 1.439792 -0.693122 -0.858997 5 6 0 0.185049 -0.537382 -1.337961 6 6 0 -0.695940 0.543159 -0.881533 7 1 0 -1.291852 0.952039 -1.699430 8 1 0 -0.217669 -1.259914 -2.038178 9 1 0 2.048197 -1.528525 -1.172597 10 8 0 3.132563 0.196871 0.605621 11 6 0 4.010055 -0.941159 0.382100 12 1 0 4.876993 -0.743945 1.002869 13 1 0 3.513787 -1.856212 0.699930 14 1 0 4.296270 -0.985322 -0.666892 15 1 0 1.689330 2.196271 1.001174 16 6 0 -1.815082 -0.151097 0.123894 17 8 0 -1.443945 -0.742608 1.086824 18 6 0 -3.235922 0.064146 -0.313832 19 6 0 -4.271838 -0.548626 0.619682 20 1 0 -4.137960 -1.627373 0.703694 21 1 0 -4.203498 -0.120094 1.619833 22 1 0 -5.272923 -0.356105 0.232376 23 1 0 -3.371568 1.147265 -0.421288 24 1 0 -3.315693 -0.333982 -1.332615 25 1 0 -0.615352 2.485286 0.148980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4135539 0.4584027 0.4468116 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.4601422315 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001710 -0.000005 -0.000073 Ang= -0.20 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= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 285 255. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1736 344. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -539.277911747 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216477 -0.000046415 -0.000047186 2 6 -0.000057653 -0.000100514 0.000129745 3 6 -0.000008627 -0.000075352 0.000156239 4 6 0.000041133 0.000042874 -0.000018573 5 6 -0.000042923 0.000135219 0.000102131 6 6 -0.000296781 0.000052703 -0.000122983 7 1 -0.000093304 -0.000151520 0.000039708 8 1 -0.000101750 0.000012352 -0.000023818 9 1 0.000016362 -0.000021587 -0.000019259 10 8 -0.000063199 -0.000007815 -0.000236089 11 6 -0.000056084 -0.000053936 -0.000051898 12 1 -0.000006815 0.000005347 0.000020891 13 1 0.000049665 0.000040745 -0.000022807 14 1 0.000025700 0.000054838 0.000073462 15 1 -0.000014785 0.000023568 -0.000001562 16 6 0.000487754 0.000177376 -0.000027961 17 8 -0.000055453 -0.000005062 0.000056895 18 6 -0.000176052 0.000007035 -0.000025744 19 6 0.000051379 0.000042180 0.000001181 20 1 -0.000059532 0.000004444 -0.000059912 21 1 0.000009930 -0.000016816 0.000029080 22 1 0.000027566 -0.000004627 0.000001824 23 1 0.000014805 -0.000058973 -0.000034427 24 1 0.000061818 -0.000011705 0.000027423 25 1 0.000030369 -0.000044357 0.000053640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487754 RMS 0.000097855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353256 RMS 0.000086422 Search for a local minimum. Step number 110 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 103 104 105 106 87 107 108 109 110 DE= -2.53D-05 DEPred=-2.36D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 8.4090D-02 2.7708D-01 Trust test= 1.07D+00 RLast= 9.24D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 1 ITU= -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 -1 ITU= 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 1 ITU= 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 1 Eigenvalues --- 0.00039 0.00201 0.00445 0.00551 0.00734 Eigenvalues --- 0.01312 0.01397 0.01612 0.01729 0.01996 Eigenvalues --- 0.02167 0.02674 0.02867 0.03029 0.03439 Eigenvalues --- 0.03680 0.04751 0.04980 0.05144 0.05753 Eigenvalues --- 0.06001 0.08520 0.09162 0.09776 0.10263 Eigenvalues --- 0.10601 0.10948 0.12357 0.13987 0.14313 Eigenvalues --- 0.15660 0.15816 0.16122 0.16187 0.16472 Eigenvalues --- 0.16737 0.17066 0.17438 0.19242 0.21297 Eigenvalues --- 0.21999 0.24185 0.25841 0.28787 0.31582 Eigenvalues --- 0.32975 0.33741 0.34077 0.34597 0.34676 Eigenvalues --- 0.34840 0.34989 0.35207 0.35383 0.35512 Eigenvalues --- 0.35783 0.35808 0.35948 0.36415 0.38868 Eigenvalues --- 0.39547 0.40728 0.42159 0.46175 0.48978 Eigenvalues --- 0.52292 0.56839 0.86199 1.18634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 RFO step: Lambda=-1.79359379D-05. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.57016 0.24150 0.00000 0.18834 Iteration 1 RMS(Cart)= 0.00303945 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54752 -0.00003 0.00041 0.00000 0.00041 2.54793 R2 2.78009 -0.00021 -0.00022 0.00000 -0.00022 2.77986 R3 4.72865 -0.00018 -0.00003 0.00000 -0.00003 4.72861 R4 2.04764 -0.00007 0.00006 0.00000 0.00006 2.04770 R5 2.70051 -0.00009 -0.00038 0.00000 -0.00038 2.70013 R6 2.04407 0.00002 0.00018 0.00000 0.00018 2.04425 R7 2.69759 0.00001 -0.00022 0.00000 -0.00022 2.69737 R8 2.45841 -0.00021 0.00037 0.00000 0.00037 2.45878 R9 2.55500 0.00003 0.00038 0.00000 0.00038 2.55539 R10 2.04090 0.00002 0.00007 0.00000 0.00007 2.04098 R11 2.77220 -0.00006 -0.00017 0.00000 -0.00017 2.77202 R12 2.04801 -0.00005 0.00006 0.00000 0.00006 2.04807 R13 2.06253 -0.00010 -0.00058 0.00000 -0.00058 2.06195 R14 2.74828 -0.00001 0.00042 0.00000 0.00042 2.74870 R15 2.04914 0.00002 0.00000 0.00000 0.00000 2.04914 R16 2.05678 -0.00004 -0.00042 0.00000 -0.00042 2.05636 R17 2.05647 0.00001 -0.00021 0.00000 -0.00021 2.05625 R18 2.24779 0.00006 0.00010 0.00000 0.00010 2.24789 R19 2.83882 0.00007 0.00055 0.00000 0.00055 2.83936 R20 2.87838 -0.00003 0.00012 0.00000 0.00012 2.87850 R21 2.07276 -0.00005 0.00021 0.00000 0.00021 2.07297 R22 2.07249 0.00003 0.00032 0.00000 0.00032 2.07282 R23 2.06030 -0.00005 -0.00024 0.00000 -0.00024 2.06006 R24 2.06025 0.00002 0.00019 0.00000 0.00019 2.06043 R25 2.06079 -0.00001 0.00011 0.00000 0.00011 2.06090 A1 2.12099 0.00017 -0.00003 0.00000 -0.00003 2.12097 A2 2.15572 0.00010 0.00088 0.00000 0.00088 2.15660 A3 2.09918 -0.00009 -0.00084 0.00000 -0.00084 2.09834 A4 0.68955 -0.00035 0.00002 0.00000 0.00002 0.68957 A5 2.06131 -0.00009 0.00089 0.00000 0.00090 2.06221 A6 1.74781 0.00009 0.00021 0.00000 0.00021 1.74802 A7 2.08906 -0.00005 0.00036 0.00000 0.00036 2.08942 A8 2.13637 0.00000 0.00017 0.00000 0.00017 2.13654 A9 2.05774 0.00004 -0.00054 0.00000 -0.00054 2.05720 A10 2.11163 -0.00003 -0.00021 0.00000 -0.00021 2.11142 A11 2.00845 -0.00017 0.00009 0.00000 0.00009 2.00853 A12 2.16276 0.00020 0.00015 0.00000 0.00015 2.16291 A13 2.07704 -0.00006 -0.00001 0.00000 -0.00000 2.07703 A14 2.10108 0.00006 0.00012 0.00000 0.00012 2.10120 A15 2.10486 0.00000 -0.00008 0.00000 -0.00008 2.10478 A16 2.13170 0.00012 0.00025 0.00000 0.00025 2.13195 A17 2.09086 0.00002 -0.00036 0.00000 -0.00036 2.09050 A18 2.05888 -0.00014 0.00005 0.00000 0.00005 2.05893 A19 2.01289 -0.00017 -0.00018 0.00000 -0.00018 2.01270 A20 1.95503 0.00012 0.00045 0.00000 0.00045 1.95549 A21 1.95053 0.00004 0.00055 0.00000 0.00055 1.95108 A22 2.12605 0.00021 -0.00005 0.00000 -0.00005 2.12600 A23 1.82563 -0.00004 -0.00056 0.00000 -0.00056 1.82507 A24 1.91547 0.00004 0.00000 0.00000 0.00000 1.91548 A25 1.91622 0.00004 -0.00032 0.00000 -0.00032 1.91591 A26 1.92866 0.00001 0.00025 0.00000 0.00026 1.92891 A27 1.92724 -0.00006 0.00012 0.00000 0.00012 1.92735 A28 1.94689 -0.00000 0.00043 0.00000 0.00043 1.94732 A29 1.76956 -0.00005 -0.00018 0.00000 -0.00018 1.76938 A30 2.14714 -0.00003 -0.00214 0.00000 -0.00214 2.14500 A31 2.21711 0.00003 0.00119 0.00000 0.00119 2.21830 A32 1.99000 0.00009 0.00043 0.00000 0.00044 1.99043 A33 1.86189 0.00002 0.00092 0.00000 0.00092 1.86281 A34 1.86237 -0.00008 -0.00071 0.00000 -0.00071 1.86166 A35 1.95325 -0.00009 -0.00116 0.00000 -0.00116 1.95209 A36 1.95391 0.00004 -0.00015 0.00000 -0.00014 1.95377 A37 1.83223 0.00002 0.00074 0.00000 0.00074 1.83297 A38 1.94095 0.00011 0.00074 0.00000 0.00074 1.94169 A39 1.94064 -0.00003 -0.00075 0.00000 -0.00075 1.93989 A40 1.91308 -0.00003 0.00048 0.00000 0.00048 1.91356 A41 1.88654 -0.00004 0.00009 0.00000 0.00009 1.88663 A42 1.89101 -0.00004 -0.00039 0.00000 -0.00038 1.89062 A43 1.89016 0.00002 -0.00020 0.00000 -0.00020 1.88996 D1 0.06429 0.00016 -0.00063 0.00000 -0.00063 0.06366 D2 -3.08352 0.00014 -0.00113 0.00000 -0.00112 -3.08464 D3 0.88817 -0.00019 -0.00043 0.00000 -0.00043 0.88775 D4 -2.25964 -0.00021 -0.00092 0.00000 -0.00092 -2.26056 D5 -3.14121 -0.00001 -0.00004 0.00000 -0.00004 -3.14125 D6 -0.00584 -0.00003 -0.00053 0.00000 -0.00053 -0.00636 D7 -0.20661 -0.00013 0.00111 0.00000 0.00111 -0.20550 D8 -2.46379 -0.00015 0.00006 0.00000 0.00006 -2.46372 D9 -2.05523 -0.00001 -0.00033 0.00000 -0.00033 -2.05557 D10 1.97078 -0.00002 -0.00138 0.00000 -0.00138 1.96940 D11 2.99755 0.00004 0.00059 0.00000 0.00059 2.99814 D12 0.74038 0.00002 -0.00046 0.00000 -0.00046 0.73992 D13 0.44563 0.00007 0.00164 0.00000 0.00164 0.44727 D14 3.05883 0.00002 0.00041 0.00000 0.00041 3.05924 D15 2.20007 0.00008 0.00063 0.00000 0.00063 2.20070 D16 -1.46991 0.00003 -0.00061 0.00000 -0.00061 -1.47051 D17 -1.94748 -0.00000 0.00184 0.00000 0.00184 -1.94564 D18 0.66572 -0.00005 0.00061 0.00000 0.00061 0.66633 D19 0.08537 -0.00005 -0.00067 0.00000 -0.00067 0.08471 D20 -3.08337 -0.00003 0.00035 0.00000 0.00035 -3.08302 D21 -3.05028 -0.00003 -0.00020 0.00000 -0.00020 -3.05048 D22 0.06416 -0.00001 0.00082 0.00000 0.00082 0.06498 D23 -0.07742 -0.00005 0.00148 0.00000 0.00148 -0.07594 D24 3.04207 0.00002 0.00342 0.00000 0.00342 3.04548 D25 3.09381 -0.00007 0.00037 0.00000 0.00037 3.09419 D26 -0.06989 0.00001 0.00231 0.00000 0.00231 -0.06758 D27 3.13068 0.00009 -0.00005 0.00000 -0.00005 3.13063 D28 -0.03896 0.00011 0.00099 0.00000 0.00099 -0.03797 D29 -0.08026 0.00005 -0.00099 0.00000 -0.00099 -0.08126 D30 3.12623 0.00009 0.00002 0.00000 0.00002 3.12625 D31 3.08349 -0.00002 -0.00294 0.00000 -0.00294 3.08055 D32 0.00679 0.00002 -0.00192 0.00000 -0.00193 0.00487 D33 0.21568 0.00002 -0.00024 0.00000 -0.00024 0.21544 D34 2.47506 0.00007 0.00075 0.00000 0.00075 2.47581 D35 -2.98968 -0.00002 -0.00125 0.00000 -0.00125 -2.99093 D36 -0.73030 0.00004 -0.00025 0.00000 -0.00025 -0.73055 D37 -3.10062 0.00005 -0.00162 0.00000 -0.00162 -3.10225 D38 -1.03134 0.00006 -0.00163 0.00000 -0.00163 -1.03297 D39 1.11457 0.00012 -0.00130 0.00000 -0.00130 1.11327 D40 -2.46159 0.00013 -0.00001 0.00000 -0.00001 -2.46160 D41 -0.29638 0.00009 -0.00052 0.00000 -0.00052 -0.29690 D42 1.65518 0.00007 0.00041 0.00000 0.00041 1.65559 D43 0.01243 0.00003 -0.00241 0.00000 -0.00241 0.01002 D44 2.17764 -0.00001 -0.00292 0.00000 -0.00292 2.17472 D45 -2.15398 -0.00002 -0.00199 0.00000 -0.00199 -2.15597 D46 -1.04471 -0.00000 -0.00447 0.00000 -0.00447 -1.04918 D47 1.05858 0.00001 -0.00437 0.00000 -0.00437 1.05421 D48 -3.13528 0.00000 -0.00478 0.00000 -0.00478 -3.14006 D49 3.12326 -0.00002 -0.00513 0.00000 -0.00513 3.11813 D50 -1.05664 -0.00001 -0.00502 0.00000 -0.00502 -1.06166 D51 1.03268 -0.00002 -0.00543 0.00000 -0.00543 1.02725 D52 1.07165 -0.00001 -0.00520 0.00000 -0.00520 1.06645 D53 -3.10825 0.00000 -0.00509 0.00000 -0.00509 -3.11334 D54 -1.01892 -0.00001 -0.00550 0.00000 -0.00550 -1.02442 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.018271 0.001800 NO RMS Displacement 0.003039 0.001200 NO Predicted change in Energy=-1.384627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092853 0.919491 0.193074 2 6 0 0.239025 1.084347 1.489458 3 6 0 1.354792 0.374613 2.030705 4 6 0 2.188796 -0.429279 1.196666 5 6 0 1.858798 -0.584957 -0.105430 6 6 0 0.619091 -0.038003 -0.667336 7 1 0 0.768398 0.350347 -1.676035 8 1 0 2.490941 -1.180947 -0.753350 9 1 0 3.079889 -0.890072 1.596796 10 8 0 1.552966 0.547561 3.304971 11 6 0 2.639249 -0.115847 4.008951 12 1 0 2.520290 0.188508 5.042899 13 1 0 2.533933 -1.194784 3.914419 14 1 0 3.595035 0.228522 3.619221 15 1 0 -0.307329 1.745896 2.148305 16 6 0 -0.410592 -1.318669 -0.879799 17 8 0 -0.707201 -1.988258 0.057568 18 6 0 -0.880268 -1.484931 -2.297314 19 6 0 -1.848777 -2.643299 -2.498372 20 1 0 -1.392383 -3.593000 -2.218776 21 1 0 -2.749932 -2.511149 -1.898971 22 1 0 -2.140832 -2.698977 -3.547646 23 1 0 -1.321721 -0.526831 -2.598160 24 1 0 0.019076 -1.590433 -2.916354 25 1 0 -0.937220 1.453856 -0.226061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348307 0.000000 3 C 2.401969 1.428848 0.000000 4 C 2.834131 2.485638 1.427384 0.000000 5 C 2.482219 2.820268 2.395385 1.352253 0.000000 6 C 1.471041 2.460870 2.826823 2.468111 1.466892 7 H 2.135239 3.292316 3.752915 3.298145 2.128513 8 H 3.461726 3.902932 3.385493 2.111601 1.083794 9 H 3.912958 3.461266 2.182582 1.080038 2.117010 10 O 3.539908 2.304488 1.301129 2.409034 3.606516 11 C 4.805957 3.680949 2.409116 2.865326 4.213941 12 H 5.557306 4.316670 3.235171 3.909611 5.247962 13 H 5.021809 4.042459 2.720617 2.844521 4.121514 14 H 5.080988 4.065849 2.750167 2.877323 4.189188 15 H 2.133512 1.081771 2.157984 3.444945 3.899270 16 C 2.502274 3.436549 3.801949 3.443768 2.507611 17 O 2.975028 3.519455 3.705164 3.480626 2.929193 18 C 3.550113 4.711014 5.213937 4.768800 3.621711 19 C 4.797981 5.844404 6.315313 5.903997 4.869194 20 H 5.279050 6.187897 6.430164 5.873603 4.907620 21 H 4.817262 5.774332 6.373283 6.189361 5.307297 22 H 5.592899 6.734218 7.265283 6.812173 5.684626 23 H 3.375345 4.662665 5.422426 5.170488 4.041384 24 H 3.997598 5.158877 5.488072 4.793005 3.506687 25 H 1.083594 2.112604 3.392797 3.916928 3.462518 6 7 8 9 10 6 C 0.000000 7 H 1.091138 0.000000 8 H 2.194891 2.482612 0.000000 9 H 3.450774 4.194408 2.440216 0.000000 10 O 4.122405 5.046272 4.509712 2.704837 0.000000 11 C 5.094581 6.003040 4.882207 2.571396 1.454547 12 H 6.022677 6.945459 5.955902 3.654054 2.021145 13 H 5.098749 6.062815 4.667988 2.400478 2.090332 14 H 5.225117 6.003704 4.724935 2.367875 2.090595 15 H 3.459535 4.210739 4.981599 4.327324 2.496914 16 C 1.656953 2.193085 2.907551 4.301242 4.985045 17 O 2.467394 3.263716 3.396683 4.232882 4.699400 18 C 2.645469 2.544077 3.720388 5.585767 6.437177 19 C 4.028726 4.060511 4.900687 6.643490 7.445282 20 H 4.369325 4.529186 4.800592 6.470365 7.505405 21 H 4.357028 4.540540 5.527082 6.988211 7.412938 22 H 4.795221 4.611390 5.618348 7.549394 8.434602 23 H 2.780968 2.447111 4.285742 6.091286 6.653201 24 H 2.797882 2.422086 3.310042 5.497964 6.754903 25 H 2.200561 2.495855 4.355745 4.995395 4.414814 11 12 13 14 15 11 C 0.000000 12 H 1.084358 0.000000 13 H 1.088178 1.785259 0.000000 14 H 1.088121 1.784247 1.799689 0.000000 15 H 3.951001 4.335846 4.454158 4.437844 0.000000 16 C 5.886271 6.777905 5.627620 6.219328 4.309482 17 O 5.506185 6.325230 5.099985 6.009054 4.298254 18 C 7.350535 8.260927 7.094123 7.613780 5.525399 19 C 8.299135 9.163986 7.901280 8.677983 6.575158 20 H 8.193243 9.074179 7.667038 8.576747 6.982303 21 H 8.347711 9.124305 7.965397 8.843916 6.361540 22 H 9.307196 10.191226 8.932997 9.635062 7.454026 23 H 7.714409 8.582455 7.597757 7.962467 5.359404 24 H 7.549805 8.530557 7.289753 7.668756 6.073583 25 H 5.761113 6.427862 6.017289 6.068688 2.473795 16 17 18 19 20 16 C 0.000000 17 O 1.189531 0.000000 18 C 1.502527 2.414283 0.000000 19 C 2.538267 2.874909 1.523237 0.000000 20 H 2.815911 2.868172 2.170803 1.090138 0.000000 21 H 2.816599 2.876493 2.169665 1.090333 1.765111 22 H 3.466466 3.944362 2.150874 1.090584 1.767865 23 H 2.099982 3.092942 1.096970 2.183387 3.090359 24 H 2.099054 3.087062 1.096887 2.184516 2.547372 25 H 2.896827 3.461431 3.595804 4.772946 5.445075 21 22 23 24 25 21 H 0.000000 22 H 1.767601 0.000000 23 H 2.542866 2.508124 0.000000 24 H 3.090339 2.508506 1.740757 0.000000 25 H 4.669670 5.452306 3.114132 4.173713 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.041497 1.597795 -0.098931 2 6 0 1.213078 1.452191 0.373057 3 6 0 1.960942 0.279271 0.046614 4 6 0 1.440473 -0.696286 -0.856063 5 6 0 0.185408 -0.542548 -1.335399 6 6 0 -0.696211 0.538808 -0.882421 7 1 0 -1.293010 0.944493 -1.700855 8 1 0 -0.217103 -1.268134 -2.032621 9 1 0 2.048188 -1.533913 -1.165169 10 8 0 3.133789 0.199979 0.604359 11 6 0 4.012273 -0.938159 0.383871 12 1 0 4.879775 -0.737023 1.002593 13 1 0 3.517634 -1.852287 0.706104 14 1 0 4.296840 -0.985707 -0.665304 15 1 0 1.689473 2.199209 0.993735 16 6 0 -1.815588 -0.152615 0.124765 17 8 0 -1.444848 -0.740473 1.090145 18 6 0 -3.236032 0.064236 -0.314442 19 6 0 -4.274170 -0.544427 0.619394 20 1 0 -4.145998 -1.623780 0.702883 21 1 0 -4.202466 -0.116487 1.619670 22 1 0 -5.274901 -0.346800 0.233577 23 1 0 -3.370804 1.147354 -0.424153 24 1 0 -3.315228 -0.336659 -1.332368 25 1 0 -0.615980 2.484088 0.143208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4162904 0.4580892 0.4465356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.3912511002 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001601 0.000015 -0.000013 Ang= 0.18 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= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 266 252. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1401 232. Error on total polarization charges = 0.01617 SCF Done: E(RB3LYP) = -539.277907664 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230721 0.000113938 0.000201208 2 6 -0.000156336 0.000020102 0.000031835 3 6 0.000015914 -0.000213466 0.000306157 4 6 -0.000000288 -0.000072593 -0.000136192 5 6 0.000038044 0.000044138 0.000232508 6 6 -0.000260436 -0.000016569 0.000048268 7 1 0.000010348 -0.000017887 -0.000090165 8 1 -0.000124796 0.000033957 -0.000024280 9 1 0.000059836 0.000068828 -0.000074018 10 8 -0.000032554 -0.000044037 -0.000381574 11 6 -0.000209347 0.000190348 -0.000070147 12 1 0.000028920 -0.000031394 0.000036230 13 1 0.000044899 -0.000094443 -0.000030251 14 1 0.000104549 0.000042613 0.000067423 15 1 -0.000044735 -0.000018945 -0.000079432 16 6 0.000157326 0.000394820 0.000065055 17 8 0.000033827 -0.000048424 -0.000214384 18 6 -0.000076225 -0.000269708 -0.000079588 19 6 -0.000085888 0.000100671 0.000068034 20 1 0.000002084 -0.000035239 0.000008127 21 1 0.000030983 -0.000063886 -0.000015813 22 1 0.000074599 0.000044313 0.000024014 23 1 0.000156675 -0.000078780 0.000094037 24 1 -0.000058482 0.000043543 0.000024166 25 1 0.000060362 -0.000091900 -0.000011217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394820 RMS 0.000123923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370128 RMS 0.000090226 Search for a local minimum. Step number 111 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 103 104 105 106 87 107 108 109 110 111 DE= 4.08D-06 DEPred=-1.38D-06 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.79D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 1 ITU= 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 1 ITU= -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 1 ITU= 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 1 Eigenvalues --- 0.00039 0.00211 0.00428 0.00496 0.00694 Eigenvalues --- 0.01343 0.01418 0.01711 0.01783 0.02011 Eigenvalues --- 0.02205 0.02569 0.02791 0.03038 0.03511 Eigenvalues --- 0.03755 0.04747 0.05105 0.05231 0.05762 Eigenvalues --- 0.06125 0.08458 0.09701 0.09800 0.10251 Eigenvalues --- 0.10636 0.11078 0.12432 0.14121 0.14389 Eigenvalues --- 0.15697 0.15739 0.16070 0.16219 0.16464 Eigenvalues --- 0.16820 0.17035 0.17437 0.18949 0.21362 Eigenvalues --- 0.21947 0.24167 0.25938 0.28704 0.31287 Eigenvalues --- 0.32904 0.33925 0.34195 0.34616 0.34702 Eigenvalues --- 0.34851 0.35008 0.35198 0.35398 0.35543 Eigenvalues --- 0.35803 0.35824 0.36149 0.36465 0.38805 Eigenvalues --- 0.39623 0.40800 0.42060 0.46157 0.49669 Eigenvalues --- 0.52649 0.56266 0.86410 1.19046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 RFO step: Lambda=-3.53268345D-05. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 5 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.05810 0.94190 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286232 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000599 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 2.54793 -0.00022 -0.00039 0.00000 -0.00039 2.54754 R2 2.77986 -0.00014 0.00021 0.00000 0.00021 2.78008 R3 4.72861 -0.00013 0.00003 0.00000 0.00003 4.72864 R4 2.04770 -0.00009 -0.00006 0.00000 -0.00006 2.04764 R5 2.70013 0.00004 0.00036 0.00000 0.00036 2.70049 R6 2.04425 -0.00004 -0.00017 0.00000 -0.00017 2.04408 R7 2.69737 0.00006 0.00021 0.00000 0.00021 2.69757 R8 2.45878 -0.00037 -0.00035 0.00000 -0.00035 2.45843 R9 2.55539 -0.00016 -0.00036 0.00000 -0.00036 2.55503 R10 2.04098 -0.00000 -0.00007 0.00000 -0.00007 2.04091 R11 2.77202 -0.00007 0.00016 0.00000 0.00016 2.77219 R12 2.04807 -0.00007 -0.00006 0.00000 -0.00006 2.04802 R13 2.06195 0.00008 0.00054 0.00000 0.00054 2.06250 R14 2.74870 -0.00007 -0.00039 0.00000 -0.00039 2.74830 R15 2.04914 0.00002 -0.00000 0.00000 -0.00000 2.04914 R16 2.05636 0.00009 0.00040 0.00000 0.00040 2.05676 R17 2.05625 0.00008 0.00020 0.00000 0.00020 2.05645 R18 2.24789 -0.00015 -0.00009 0.00000 -0.00009 2.24780 R19 2.83936 -0.00011 -0.00051 0.00000 -0.00051 2.83885 R20 2.87850 -0.00005 -0.00011 0.00000 -0.00011 2.87839 R21 2.07297 -0.00016 -0.00020 0.00000 -0.00020 2.07277 R22 2.07282 -0.00007 -0.00030 0.00000 -0.00030 2.07251 R23 2.06006 0.00003 0.00022 0.00000 0.00022 2.06029 R24 2.06043 -0.00003 -0.00017 0.00000 -0.00017 2.06026 R25 2.06090 -0.00005 -0.00011 0.00000 -0.00011 2.06080 A1 2.12097 0.00010 0.00003 0.00000 0.00003 2.12099 A2 2.15660 0.00002 -0.00083 0.00000 -0.00083 2.15577 A3 2.09834 -0.00001 0.00079 0.00000 0.00079 2.09913 A4 0.68957 -0.00022 -0.00002 0.00000 -0.00002 0.68956 A5 2.06221 -0.00010 -0.00084 0.00000 -0.00084 2.06136 A6 1.74802 0.00004 -0.00020 0.00000 -0.00020 1.74783 A7 2.08942 -0.00007 -0.00034 0.00000 -0.00034 2.08908 A8 2.13654 -0.00005 -0.00016 0.00000 -0.00016 2.13638 A9 2.05720 0.00012 0.00051 0.00000 0.00051 2.05771 A10 2.11142 0.00002 0.00020 0.00000 0.00020 2.11162 A11 2.00853 -0.00021 -0.00008 0.00000 -0.00008 2.00845 A12 2.16291 0.00018 -0.00014 0.00000 -0.00014 2.16277 A13 2.07703 -0.00009 0.00000 0.00000 0.00000 2.07704 A14 2.10120 0.00010 -0.00011 0.00000 -0.00011 2.10108 A15 2.10478 -0.00001 0.00008 0.00000 0.00008 2.10485 A16 2.13195 0.00007 -0.00024 0.00000 -0.00024 2.13171 A17 2.09050 0.00006 0.00034 0.00000 0.00034 2.09084 A18 2.05893 -0.00013 -0.00005 0.00000 -0.00005 2.05888 A19 2.01270 -0.00004 0.00017 0.00000 0.00017 2.01288 A20 1.95549 0.00005 -0.00043 0.00000 -0.00043 1.95506 A21 1.95108 -0.00002 -0.00052 0.00000 -0.00052 1.95056 A22 2.12600 0.00020 0.00005 0.00000 0.00005 2.12605 A23 1.82507 0.00004 0.00053 0.00000 0.00053 1.82560 A24 1.91548 0.00002 -0.00000 0.00000 -0.00000 1.91547 A25 1.91591 0.00010 0.00030 0.00000 0.00030 1.91620 A26 1.92891 -0.00003 -0.00024 0.00000 -0.00024 1.92867 A27 1.92735 -0.00009 -0.00011 0.00000 -0.00011 1.92724 A28 1.94732 -0.00004 -0.00041 0.00000 -0.00041 1.94691 A29 1.76938 0.00001 0.00017 0.00000 0.00017 1.76955 A30 2.14500 0.00023 0.00202 0.00000 0.00202 2.14702 A31 2.21830 -0.00023 -0.00112 0.00000 -0.00112 2.21718 A32 1.99043 0.00001 -0.00041 0.00000 -0.00041 1.99002 A33 1.86281 -0.00008 -0.00087 0.00000 -0.00087 1.86194 A34 1.86166 0.00001 0.00067 0.00000 0.00067 1.86233 A35 1.95209 0.00005 0.00109 0.00000 0.00109 1.95318 A36 1.95377 0.00004 0.00014 0.00000 0.00014 1.95390 A37 1.83297 -0.00003 -0.00070 0.00000 -0.00070 1.83228 A38 1.94169 0.00004 -0.00070 0.00000 -0.00070 1.94100 A39 1.93989 0.00007 0.00071 0.00000 0.00071 1.94060 A40 1.91356 -0.00012 -0.00045 0.00000 -0.00045 1.91311 A41 1.88663 -0.00005 -0.00008 0.00000 -0.00008 1.88655 A42 1.89062 0.00003 0.00036 0.00000 0.00036 1.89098 A43 1.88996 0.00003 0.00019 0.00000 0.00019 1.89015 D1 0.06366 0.00012 0.00060 0.00000 0.00060 0.06426 D2 -3.08464 0.00010 0.00106 0.00000 0.00106 -3.08358 D3 0.88775 -0.00010 0.00040 0.00000 0.00040 0.88815 D4 -2.26056 -0.00012 0.00086 0.00000 0.00086 -2.25969 D5 -3.14125 -0.00002 0.00003 0.00000 0.00003 -3.14121 D6 -0.00636 -0.00003 0.00050 0.00000 0.00050 -0.00587 D7 -0.20550 -0.00011 -0.00105 0.00000 -0.00105 -0.20655 D8 -2.46372 -0.00009 -0.00006 0.00000 -0.00006 -2.46378 D9 -2.05557 0.00003 0.00031 0.00000 0.00031 -2.05525 D10 1.96940 0.00004 0.00130 0.00000 0.00130 1.97070 D11 2.99814 0.00003 -0.00055 0.00000 -0.00055 2.99759 D12 0.73992 0.00004 0.00043 0.00000 0.00043 0.74035 D13 0.44727 0.00004 -0.00155 0.00000 -0.00155 0.44572 D14 3.05924 -0.00004 -0.00039 0.00000 -0.00039 3.05885 D15 2.20070 0.00008 -0.00059 0.00000 -0.00059 2.20011 D16 -1.47051 -0.00000 0.00057 0.00000 0.00057 -1.46994 D17 -1.94564 -0.00002 -0.00173 0.00000 -0.00173 -1.94737 D18 0.66633 -0.00010 -0.00057 0.00000 -0.00057 0.66576 D19 0.08471 -0.00003 0.00063 0.00000 0.00063 0.08534 D20 -3.08302 -0.00006 -0.00033 0.00000 -0.00033 -3.08335 D21 -3.05048 -0.00001 0.00019 0.00000 0.00019 -3.05029 D22 0.06498 -0.00004 -0.00077 0.00000 -0.00077 0.06420 D23 -0.07594 -0.00006 -0.00140 0.00000 -0.00140 -0.07733 D24 3.04548 -0.00005 -0.00322 0.00000 -0.00322 3.04226 D25 3.09419 -0.00003 -0.00035 0.00000 -0.00035 3.09383 D26 -0.06758 -0.00001 -0.00217 0.00000 -0.00217 -0.06975 D27 3.13063 0.00012 0.00005 0.00000 0.00005 3.13068 D28 -0.03797 0.00009 -0.00094 0.00000 -0.00094 -0.03891 D29 -0.08126 0.00007 0.00094 0.00000 0.00094 -0.08032 D30 3.12625 0.00007 -0.00001 0.00000 -0.00001 3.12623 D31 3.08055 0.00005 0.00277 0.00000 0.00277 3.08332 D32 0.00487 0.00005 0.00181 0.00000 0.00181 0.00668 D33 0.21544 0.00001 0.00023 0.00000 0.00023 0.21567 D34 2.47581 0.00003 -0.00071 0.00000 -0.00071 2.47510 D35 -2.99093 0.00001 0.00118 0.00000 0.00118 -2.98975 D36 -0.73055 0.00003 0.00024 0.00000 0.00024 -0.73031 D37 -3.10225 0.00007 0.00153 0.00000 0.00153 -3.10072 D38 -1.03297 0.00007 0.00154 0.00000 0.00154 -1.03143 D39 1.11327 0.00010 0.00122 0.00000 0.00122 1.11450 D40 -2.46160 0.00005 0.00001 0.00000 0.00001 -2.46159 D41 -0.29690 0.00006 0.00049 0.00000 0.00049 -0.29641 D42 1.65559 -0.00001 -0.00039 0.00000 -0.00039 1.65520 D43 0.01002 0.00009 0.00227 0.00000 0.00227 0.01229 D44 2.17472 0.00010 0.00275 0.00000 0.00275 2.17747 D45 -2.15597 0.00003 0.00187 0.00000 0.00187 -2.15410 D46 -1.04918 -0.00004 0.00421 0.00000 0.00421 -1.04497 D47 1.05421 -0.00003 0.00411 0.00000 0.00411 1.05832 D48 -3.14006 -0.00003 0.00450 0.00000 0.00450 -3.13556 D49 3.11813 0.00002 0.00483 0.00000 0.00483 3.12296 D50 -1.06166 0.00003 0.00473 0.00000 0.00473 -1.05693 D51 1.02725 0.00004 0.00512 0.00000 0.00512 1.03237 D52 1.06645 -0.00000 0.00490 0.00000 0.00490 1.07135 D53 -3.11334 0.00001 0.00480 0.00000 0.00480 -3.10854 D54 -1.02442 0.00002 0.00518 0.00000 0.00518 -1.01924 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.017210 0.001800 NO RMS Displacement 0.002863 0.001200 NO Predicted change in Energy=-1.467566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092416 0.921655 0.192913 2 6 0 0.238812 1.085220 1.489414 3 6 0 1.354226 0.374241 2.030255 4 6 0 2.188709 -0.428702 1.195592 5 6 0 1.858772 -0.583730 -0.106399 6 6 0 0.619111 -0.035990 -0.667863 7 1 0 0.769153 0.353426 -1.676353 8 1 0 2.490986 -1.178848 -0.754999 9 1 0 3.080941 -0.887791 1.595048 10 8 0 1.552281 0.546062 3.304503 11 6 0 2.637905 -0.118385 4.008089 12 1 0 2.518436 0.183683 5.042647 13 1 0 2.532847 -1.197369 3.911398 14 1 0 3.594219 0.226498 3.619812 15 1 0 -0.307921 1.746098 2.148471 16 6 0 -0.410926 -1.316364 -0.880063 17 8 0 -0.706717 -1.986253 0.057288 18 6 0 -0.880150 -1.485381 -2.297114 19 6 0 -1.848319 -2.644403 -2.495580 20 1 0 -1.392408 -3.592591 -2.209669 21 1 0 -2.751500 -2.509793 -1.899955 22 1 0 -2.136515 -2.704924 -3.545593 23 1 0 -1.321024 -0.527515 -2.599163 24 1 0 0.018822 -1.591524 -2.916300 25 1 0 -0.936153 1.456386 -0.226949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348102 0.000000 3 C 2.401721 1.429038 0.000000 4 C 2.834142 2.486039 1.427495 0.000000 5 C 2.482520 2.820689 2.395321 1.352062 0.000000 6 C 1.471153 2.460809 2.826398 2.467859 1.466977 7 H 2.135262 3.292243 3.752558 3.297717 2.128448 8 H 3.461881 3.903291 3.385550 2.111609 1.083763 9 H 3.912834 3.461449 2.182584 1.080002 2.116854 10 O 3.539504 2.304439 1.300944 2.408882 3.606192 11 C 4.805403 3.680765 2.408804 2.864998 4.213384 12 H 5.557074 4.316819 3.235151 3.909421 5.247548 13 H 5.020896 4.042130 2.719890 2.843393 4.119906 14 H 5.081157 4.066295 2.750652 2.877775 4.189617 15 H 2.133156 1.081681 2.158402 3.445417 3.899628 16 C 2.502290 3.435722 3.800508 3.443021 2.507357 17 O 2.975179 3.518375 3.702974 3.479252 2.928413 18 C 3.551701 4.711460 5.213132 4.767962 3.621312 19 C 4.798746 5.843490 6.312819 5.901836 4.867965 20 H 5.276438 6.182719 6.423138 5.867741 4.903790 21 H 4.819301 5.775284 6.373475 6.190235 5.308594 22 H 5.595252 6.734885 7.263375 6.809375 5.682415 23 H 3.377168 4.663740 5.422328 5.169928 4.040809 24 H 3.999457 5.159813 5.487800 4.792517 3.506652 25 H 1.083565 2.112867 3.392911 3.916879 3.462400 6 7 8 9 10 6 C 0.000000 7 H 1.091426 0.000000 8 H 2.194911 2.482231 0.000000 9 H 3.450643 4.193692 2.440385 0.000000 10 O 4.121806 5.045724 4.509550 2.704621 0.000000 11 C 5.093805 6.002310 4.881923 2.571193 1.454339 12 H 6.022095 6.945054 5.955665 3.653821 2.021366 13 H 5.097139 6.061233 4.666622 2.400359 2.090307 14 H 5.225354 6.003872 4.725578 2.367438 2.090706 15 H 3.459330 4.210571 4.981900 4.327590 2.497368 16 C 1.656914 2.194280 2.907860 4.301510 4.983313 17 O 2.467223 3.264629 3.396619 4.232928 4.696818 18 C 2.646314 2.546911 3.719764 5.585363 6.435961 19 C 4.028967 4.063160 4.899698 6.642027 7.442050 20 H 4.367240 4.530764 4.798225 6.465498 7.497048 21 H 4.358758 4.543459 5.528652 6.990229 7.412635 22 H 4.795625 4.614160 5.615166 7.546523 8.432078 23 H 2.781302 2.448770 4.284460 6.090854 6.652949 24 H 2.799197 2.425551 3.309550 5.497643 6.754196 25 H 2.200099 2.495067 4.355293 4.995186 4.414991 11 12 13 14 15 11 C 0.000000 12 H 1.084357 0.000000 13 H 1.088390 1.785283 0.000000 14 H 1.088228 1.784265 1.799703 0.000000 15 H 3.951248 4.336553 4.454421 4.438550 0.000000 16 C 5.884263 6.775677 5.624772 6.218560 4.308283 17 O 5.503113 6.321712 5.096203 6.007154 4.296804 18 C 7.348535 8.258829 7.090636 7.613181 5.525678 19 C 8.294858 9.159229 7.895434 8.675327 6.573928 20 H 8.183766 9.063721 7.655859 8.569407 6.976467 21 H 8.346825 9.122870 7.963579 8.844392 6.361874 22 H 9.302869 10.186780 8.926499 9.632112 7.455047 23 H 7.713384 8.581639 7.595290 7.962651 5.360572 24 H 7.548304 8.529026 7.286504 7.668731 6.074405 25 H 5.761019 6.428266 6.016834 6.069140 2.474112 16 17 18 19 20 16 C 0.000000 17 O 1.189483 0.000000 18 C 1.502255 2.413329 0.000000 19 C 2.537652 2.872899 1.523178 0.000000 20 H 2.812893 2.861745 2.170343 1.090256 0.000000 21 H 2.818286 2.878546 2.170047 1.090241 1.765079 22 H 3.465661 3.942279 2.150451 1.090527 1.768146 23 H 2.099016 3.092252 1.096864 2.184029 3.090548 24 H 2.099204 3.086170 1.096727 2.184439 2.548561 25 H 2.896647 3.461964 3.597598 4.774432 5.443483 21 22 23 24 25 21 H 0.000000 22 H 1.767600 0.000000 23 H 2.542554 2.510351 0.000000 24 H 3.090446 2.506221 1.740080 0.000000 25 H 4.671725 5.456260 3.116311 4.175446 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.040722 1.599529 -0.095133 2 6 0 1.213213 1.451705 0.377280 3 6 0 1.960215 0.278881 0.047702 4 6 0 1.439832 -0.693307 -0.858827 5 6 0 0.185070 -0.537683 -1.337812 6 6 0 -0.695955 0.542906 -0.881585 7 1 0 -1.291919 0.951600 -1.699513 8 1 0 -0.217636 -1.260392 -2.037856 9 1 0 2.048197 -1.528840 -1.172166 10 8 0 3.132635 0.197052 0.605548 11 6 0 4.010184 -0.940985 0.382203 12 1 0 4.877155 -0.743543 1.002854 13 1 0 3.514011 -1.855985 0.700290 14 1 0 4.296303 -0.985345 -0.666800 15 1 0 1.689339 2.196443 1.000741 16 6 0 -1.815112 -0.151185 0.123944 17 8 0 -1.443997 -0.742484 1.087017 18 6 0 -3.235929 0.064151 -0.313868 19 6 0 -4.271974 -0.548382 0.619666 20 1 0 -4.138427 -1.627165 0.703648 21 1 0 -4.203438 -0.119883 1.619824 22 1 0 -5.273039 -0.355565 0.232447 23 1 0 -3.371524 1.147271 -0.421455 24 1 0 -3.315666 -0.334138 -1.332601 25 1 0 -0.615389 2.485217 0.148644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4137129 0.4583845 0.4467955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.4561319348 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001508 -0.000014 0.000012 Ang= -0.17 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= 10955763. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1497 656. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1621 211. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -539.277911631 A.U. after 8 cycles NFock= 8 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 0.000217282 -0.000037136 -0.000032792 2 6 -0.000063437 -0.000093464 0.000124105 3 6 -0.000007215 -0.000083389 0.000164958 4 6 0.000038784 0.000036147 -0.000025362 5 6 -0.000038277 0.000129949 0.000109585 6 6 -0.000294620 0.000048686 -0.000113014 7 1 -0.000087287 -0.000143770 0.000032205 8 1 -0.000103068 0.000013602 -0.000023868 9 1 0.000018910 -0.000016283 -0.000022490 10 8 -0.000061375 -0.000009939 -0.000244529 11 6 -0.000064972 -0.000039780 -0.000052897 12 1 -0.000004743 0.000003198 0.000021757 13 1 0.000049397 0.000032897 -0.000023256 14 1 0.000030235 0.000054139 0.000073143 15 1 -0.000016517 0.000021103 -0.000006087 16 6 0.000468526 0.000189969 -0.000022640 17 8 -0.000050265 -0.000007590 0.000041117 18 6 -0.000170208 -0.000009002 -0.000028785 19 6 0.000043410 0.000045646 0.000005072 20 1 -0.000055997 0.000002162 -0.000055956 21 1 0.000011169 -0.000019561 0.000026476 22 1 0.000030298 -0.000001794 0.000003093 23 1 0.000023020 -0.000060142 -0.000026962 24 1 0.000054825 -0.000008524 0.000027255 25 1 0.000032126 -0.000047124 0.000049872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468526 RMS 0.000096162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345144 RMS 0.000084784 Search for a local minimum. Step number 112 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 89 90 92 93 95 96 98 99 101 102 103 104 105 106 87 107 108 109 111 112 DE= -3.97D-06 DEPred=-1.47D-06 R= 2.70D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4090D-02 5.0593D-02 Trust test= 2.70D+00 RLast= 1.69D-02 DXMaxT set to 5.06D-02 ITU= 1 -1 1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 1 -1 -1 1 -1 -1 1 1 1 1 1 0 -1 ITU= 1 1 -1 1 0 -1 1 1 0 1 1 1 1 0 -1 0 -1 -1 -1 1 ITU= 1 -1 1 1 0 -1 -1 1 1 -1 1 0 -1 0 -1 0 0 -1 -1 1 ITU= 1 1 0 -1 1 1 1 0 1 1 1 1 1 1 1 1 0 -1 1 -1 Eigenvalues --- 0.00032 0.00213 0.00456 0.00464 0.00693 Eigenvalues --- 0.01340 0.01413 0.01723 0.01780 0.02029 Eigenvalues --- 0.02205 0.02574 0.02834 0.03078 0.03552 Eigenvalues --- 0.03794 0.04708 0.05066 0.05234 0.05764 Eigenvalues --- 0.06182 0.08328 0.09711 0.09873 0.10332 Eigenvalues --- 0.10663 0.11346 0.12425 0.14227 0.14488 Eigenvalues --- 0.15585 0.15694 0.16047 0.16180 0.16430 Eigenvalues --- 0.16709 0.17017 0.17428 0.18902 0.21300 Eigenvalues --- 0.21887 0.24121 0.26045 0.28481 0.30831 Eigenvalues --- 0.32863 0.33969 0.34486 0.34618 0.34705 Eigenvalues --- 0.34867 0.35014 0.35202 0.35412 0.35583 Eigenvalues --- 0.35785 0.35890 0.36215 0.36492 0.38895 Eigenvalues --- 0.39684 0.40897 0.42340 0.46876 0.50003 Eigenvalues --- 0.52752 0.57056 0.86551 1.19492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 RFO step: Lambda=-3.42454831D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.98398 0.01602 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00004586 RMS(Int)= 0.00000000 Iteration 2 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 2.54754 -0.00005 0.00001 0.00000 0.00001 2.54755 R2 2.78008 -0.00021 -0.00000 0.00000 -0.00000 2.78007 R3 4.72864 -0.00018 -0.00000 0.00000 -0.00000 4.72864 R4 2.04764 -0.00007 0.00000 0.00000 0.00000 2.04764 R5 2.70049 -0.00009 -0.00001 0.00000 -0.00001 2.70048 R6 2.04408 0.00001 0.00000 0.00000 0.00000 2.04408 R7 2.69757 0.00001 -0.00000 0.00000 -0.00000 2.69757 R8 2.45843 -0.00022 0.00001 0.00000 0.00001 2.45843 R9 2.55503 0.00002 0.00001 0.00000 0.00001 2.55503 R10 2.04091 0.00002 0.00000 0.00000 0.00000 2.04091 R11 2.77219 -0.00006 -0.00000 0.00000 -0.00000 2.77218 R12 2.04802 -0.00005 0.00000 0.00000 0.00000 2.04802 R13 2.06250 -0.00009 -0.00001 0.00000 -0.00001 2.06249 R14 2.74830 -0.00001 0.00001 0.00000 0.00001 2.74831 R15 2.04914 0.00002 0.00000 0.00000 0.00000 2.04914 R16 2.05676 -0.00004 -0.00001 0.00000 -0.00001 2.05675 R17 2.05645 0.00002 -0.00000 0.00000 -0.00000 2.05645 R18 2.24780 0.00005 0.00000 0.00000 0.00000 2.24780 R19 2.83885 0.00006 0.00001 0.00000 0.00001 2.83886 R20 2.87839 -0.00003 0.00000 0.00000 0.00000 2.87839 R21 2.07277 -0.00005 0.00000 0.00000 0.00000 2.07277 R22 2.07251 0.00003 0.00000 0.00000 0.00000 2.07252 R23 2.06029 -0.00005 -0.00000 0.00000 -0.00000 2.06028 R24 2.06026 0.00002 0.00000 0.00000 0.00000 2.06026 R25 2.06080 -0.00001 0.00000 0.00000 0.00000 2.06080 A1 2.12099 0.00017 -0.00000 0.00000 -0.00000 2.12099 A2 2.15577 0.00010 0.00001 0.00000 0.00001 2.15578 A3 2.09913 -0.00008 -0.00001 0.00000 -0.00001 2.09912 A4 0.68956 -0.00035 0.00000 0.00000 0.00000 0.68956 A5 2.06136 -0.00009 0.00001 0.00000 0.00001 2.06138 A6 1.74783 0.00009 0.00000 0.00000 0.00000 1.74783 A7 2.08908 -0.00005 0.00001 0.00000 0.00001 2.08909 A8 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A9 2.05771 0.00005 -0.00001 0.00000 -0.00001 2.05770 A10 2.11162 -0.00003 -0.00000 0.00000 -0.00000 2.11162 A11 2.00845 -0.00017 0.00000 0.00000 0.00000 2.00845 A12 2.16277 0.00020 0.00000 0.00000 0.00000 2.16277 A13 2.07704 -0.00006 -0.00000 0.00000 -0.00000 2.07704 A14 2.10108 0.00006 0.00000 0.00000 0.00000 2.10109 A15 2.10485 0.00000 -0.00000 0.00000 -0.00000 2.10485 A16 2.13171 0.00011 0.00000 0.00000 0.00000 2.13172 A17 2.09084 0.00002 -0.00001 0.00000 -0.00001 2.09083 A18 2.05888 -0.00014 0.00000 0.00000 0.00000 2.05888 A19 2.01288 -0.00016 -0.00000 0.00000 -0.00000 2.01287 A20 1.95506 0.00012 0.00001 0.00000 0.00001 1.95507 A21 1.95056 0.00003 0.00001 0.00000 0.00001 1.95057 A22 2.12605 0.00021 -0.00000 0.00000 -0.00000 2.12605 A23 1.82560 -0.00003 -0.00001 0.00000 -0.00001 1.82559 A24 1.91547 0.00004 0.00000 0.00000 0.00000 1.91547 A25 1.91620 0.00005 -0.00000 0.00000 -0.00000 1.91620 A26 1.92867 0.00001 0.00000 0.00000 0.00000 1.92868 A27 1.92724 -0.00006 0.00000 0.00000 0.00000 1.92725 A28 1.94691 -0.00000 0.00001 0.00000 0.00001 1.94692 A29 1.76955 -0.00004 -0.00000 0.00000 -0.00000 1.76954 A30 2.14702 -0.00001 -0.00003 0.00000 -0.00003 2.14699 A31 2.21718 0.00002 0.00002 0.00000 0.00002 2.21720 A32 1.99002 0.00009 0.00001 0.00000 0.00001 1.99003 A33 1.86194 0.00001 0.00001 0.00000 0.00001 1.86196 A34 1.86233 -0.00007 -0.00001 0.00000 -0.00001 1.86232 A35 1.95318 -0.00008 -0.00002 0.00000 -0.00002 1.95316 A36 1.95390 0.00004 -0.00000 0.00000 -0.00000 1.95390 A37 1.83228 0.00001 0.00001 0.00000 0.00001 1.83229 A38 1.94100 0.00011 0.00001 0.00000 0.00001 1.94101 A39 1.94060 -0.00002 -0.00001 0.00000 -0.00001 1.94059 A40 1.91311 -0.00003 0.00001 0.00000 0.00001 1.91311 A41 1.88655 -0.00004 0.00000 0.00000 0.00000 1.88655 A42 1.89098 -0.00004 -0.00001 0.00000 -0.00001 1.89098 A43 1.89015 0.00002 -0.00000 0.00000 -0.00000 1.89014 D1 0.06426 0.00016 -0.00001 0.00000 -0.00001 0.06425 D2 -3.08358 0.00014 -0.00002 0.00000 -0.00002 -3.08360 D3 0.88815 -0.00018 -0.00001 0.00000 -0.00001 0.88814 D4 -2.25969 -0.00020 -0.00001 0.00000 -0.00001 -2.25970 D5 -3.14121 -0.00001 -0.00000 0.00000 -0.00000 -3.14121 D6 -0.00587 -0.00003 -0.00001 0.00000 -0.00001 -0.00587 D7 -0.20655 -0.00013 0.00002 0.00000 0.00002 -0.20653 D8 -2.46378 -0.00014 0.00000 0.00000 0.00000 -2.46378 D9 -2.05525 -0.00000 -0.00001 0.00000 -0.00001 -2.05526 D10 1.97070 -0.00002 -0.00002 0.00000 -0.00002 1.97068 D11 2.99759 0.00004 0.00001 0.00000 0.00001 2.99760 D12 0.74035 0.00002 -0.00001 0.00000 -0.00001 0.74035 D13 0.44572 0.00006 0.00002 0.00000 0.00002 0.44575 D14 3.05885 0.00001 0.00001 0.00000 0.00001 3.05886 D15 2.20011 0.00008 0.00001 0.00000 0.00001 2.20012 D16 -1.46994 0.00003 -0.00001 0.00000 -0.00001 -1.46995 D17 -1.94737 -0.00001 0.00003 0.00000 0.00003 -1.94735 D18 0.66576 -0.00006 0.00001 0.00000 0.00001 0.66577 D19 0.08534 -0.00005 -0.00001 0.00000 -0.00001 0.08532 D20 -3.08335 -0.00004 0.00001 0.00000 0.00001 -3.08335 D21 -3.05029 -0.00003 -0.00000 0.00000 -0.00000 -3.05030 D22 0.06420 -0.00002 0.00001 0.00000 0.00001 0.06422 D23 -0.07733 -0.00005 0.00002 0.00000 0.00002 -0.07731 D24 3.04226 0.00002 0.00005 0.00000 0.00005 3.04232 D25 3.09383 -0.00006 0.00001 0.00000 0.00001 3.09384 D26 -0.06975 0.00001 0.00003 0.00000 0.00003 -0.06972 D27 3.13068 0.00009 -0.00000 0.00000 -0.00000 3.13068 D28 -0.03891 0.00011 0.00001 0.00000 0.00001 -0.03889 D29 -0.08032 0.00006 -0.00002 0.00000 -0.00002 -0.08033 D30 3.12623 0.00009 0.00000 0.00000 0.00000 3.12623 D31 3.08332 -0.00002 -0.00004 0.00000 -0.00004 3.08327 D32 0.00668 0.00002 -0.00003 0.00000 -0.00003 0.00665 D33 0.21567 0.00002 -0.00000 0.00000 -0.00000 0.21566 D34 2.47510 0.00007 0.00001 0.00000 0.00001 2.47511 D35 -2.98975 -0.00002 -0.00002 0.00000 -0.00002 -2.98977 D36 -0.73031 0.00004 -0.00000 0.00000 -0.00000 -0.73032 D37 -3.10072 0.00005 -0.00002 0.00000 -0.00002 -3.10074 D38 -1.03143 0.00006 -0.00002 0.00000 -0.00002 -1.03145 D39 1.11450 0.00012 -0.00002 0.00000 -0.00002 1.11448 D40 -2.46159 0.00012 -0.00000 0.00000 -0.00000 -2.46159 D41 -0.29641 0.00008 -0.00001 0.00000 -0.00001 -0.29642 D42 1.65520 0.00007 0.00001 0.00000 0.00001 1.65521 D43 0.01229 0.00003 -0.00004 0.00000 -0.00004 0.01226 D44 2.17747 -0.00000 -0.00004 0.00000 -0.00004 2.17743 D45 -2.15410 -0.00002 -0.00003 0.00000 -0.00003 -2.15413 D46 -1.04497 -0.00000 -0.00007 0.00000 -0.00007 -1.04504 D47 1.05832 0.00001 -0.00007 0.00000 -0.00007 1.05826 D48 -3.13556 -0.00000 -0.00007 0.00000 -0.00007 -3.13563 D49 3.12296 -0.00002 -0.00008 0.00000 -0.00008 3.12288 D50 -1.05693 -0.00001 -0.00008 0.00000 -0.00008 -1.05701 D51 1.03237 -0.00002 -0.00008 0.00000 -0.00008 1.03229 D52 1.07135 -0.00001 -0.00008 0.00000 -0.00008 1.07127 D53 -3.10854 0.00000 -0.00008 0.00000 -0.00008 -3.10862 D54 -1.01924 -0.00001 -0.00008 0.00000 -0.00008 -1.01933 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-8.787235D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3481 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4712 -DE/DX = -0.0002 ! ! R3 R(1,16) 2.5023 -DE/DX = -0.0002 ! ! R4 R(1,25) 1.0836 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.429 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.0817 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4275 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3009 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3521 -DE/DX = 0.0 ! ! R10 R(4,9) 1.08 -DE/DX = 0.0 ! ! R11 R(5,6) 1.467 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.0838 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0914 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.4543 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0844 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R18 R(16,17) 1.1895 -DE/DX = 0.0001 ! ! R19 R(16,18) 1.5023 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.5232 -DE/DX = 0.0 ! ! R21 R(18,23) 1.0969 -DE/DX = -0.0001 ! ! R22 R(18,24) 1.0967 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0903 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0902 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.5239 -DE/DX = 0.0002 ! ! A2 A(2,1,16) 123.5164 -DE/DX = 0.0001 ! ! A3 A(2,1,25) 120.2712 -DE/DX = -0.0001 ! ! A4 A(6,1,16) 39.5086 -DE/DX = -0.0003 ! ! A5 A(6,1,25) 118.1074 -DE/DX = -0.0001 ! ! A6 A(16,1,25) 100.1431 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 119.6956 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.4056 -DE/DX = 0.0 ! ! A9 A(3,2,15) 117.8979 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9869 -DE/DX = 0.0 ! ! A11 A(2,3,10) 115.0758 -DE/DX = -0.0002 ! ! A12 A(4,3,10) 123.9176 -DE/DX = 0.0002 ! ! A13 A(3,4,5) 119.0055 -DE/DX = -0.0001 ! ! A14 A(3,4,9) 120.3833 -DE/DX = 0.0001 ! ! A15 A(5,4,9) 120.5991 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.1381 -DE/DX = 0.0001 ! ! A17 A(4,5,8) 119.7963 -DE/DX = 0.0 ! ! A18 A(6,5,8) 117.9651 -DE/DX = -0.0001 ! ! A19 A(1,6,5) 115.3293 -DE/DX = -0.0002 ! ! A20 A(1,6,7) 112.0167 -DE/DX = 0.0001 ! ! A21 A(5,6,7) 111.7589 -DE/DX = 0.0 ! ! A22 A(3,10,11) 121.8136 -DE/DX = 0.0002 ! ! A23 A(10,11,12) 104.5991 -DE/DX = 0.0 ! ! A24 A(10,11,13) 109.7485 -DE/DX = 0.0 ! ! A25 A(10,11,14) 109.7904 -DE/DX = 0.0 ! ! A26 A(12,11,13) 110.5047 -DE/DX = 0.0 ! ! A27 A(12,11,14) 110.4229 -DE/DX = -0.0001 ! ! A28 A(13,11,14) 111.5499 -DE/DX = 0.0 ! ! A29 A(1,16,17) 101.3876 -DE/DX = 0.0 ! ! A30 A(1,16,18) 123.0152 -DE/DX = 0.0 ! ! A31 A(17,16,18) 127.035 -DE/DX = 0.0 ! ! A32 A(16,18,19) 114.0198 -DE/DX = 0.0001 ! ! A33 A(16,18,23) 106.6815 -DE/DX = 0.0 ! ! A34 A(16,18,24) 106.7034 -DE/DX = -0.0001 ! ! A35 A(19,18,23) 111.909 -DE/DX = -0.0001 ! ! A36 A(19,18,24) 111.9505 -DE/DX = 0.0 ! ! A37 A(23,18,24) 104.9818 -DE/DX = 0.0 ! ! A38 A(18,19,20) 111.2109 -DE/DX = 0.0001 ! ! A39 A(18,19,21) 111.1881 -DE/DX = 0.0 ! ! A40 A(18,19,22) 109.6129 -DE/DX = 0.0 ! ! A41 A(20,19,21) 108.0912 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.3454 -DE/DX = 0.0 ! ! A43 A(21,19,22) 108.2975 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.6816 -DE/DX = 0.0002 ! ! D2 D(6,1,2,15) -176.6762 -DE/DX = 0.0001 ! ! D3 D(16,1,2,3) 50.887 -DE/DX = -0.0002 ! ! D4 D(16,1,2,15) -129.4708 -DE/DX = -0.0002 ! ! D5 D(25,1,2,3) -179.9783 -DE/DX = 0.0 ! ! D6 D(25,1,2,15) -0.3361 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -11.8343 -DE/DX = -0.0001 ! ! D8 D(2,1,6,7) -141.1643 -DE/DX = -0.0001 ! ! D9 D(16,1,6,5) -117.7572 -DE/DX = 0.0 ! ! D10 D(16,1,6,7) 112.9127 -DE/DX = 0.0 ! ! D11 D(25,1,6,5) 171.7491 -DE/DX = 0.0 ! ! D12 D(25,1,6,7) 42.4191 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 25.5379 -DE/DX = 0.0001 ! ! D14 D(2,1,16,18) 175.2594 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 126.0571 -DE/DX = 0.0001 ! ! D16 D(6,1,16,18) -84.2214 -DE/DX = 0.0 ! ! D17 D(25,1,16,17) -111.5764 -DE/DX = 0.0 ! ! D18 D(25,1,16,18) 38.1451 -DE/DX = -0.0001 ! ! D19 D(1,2,3,4) 4.8893 -DE/DX = -0.0001 ! ! D20 D(1,2,3,10) -176.6631 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) -174.7689 -DE/DX = 0.0 ! ! D22 D(15,2,3,10) 3.6787 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -4.4309 -DE/DX = -0.0001 ! ! D24 D(2,3,4,9) 174.3089 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.2636 -DE/DX = -0.0001 ! ! D26 D(10,3,4,9) -3.9966 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) 179.3747 -DE/DX = 0.0001 ! ! D28 D(4,3,10,11) -2.2292 -DE/DX = 0.0001 ! ! D29 D(3,4,5,6) -4.602 -DE/DX = 0.0001 ! ! D30 D(3,4,5,8) 179.1199 -DE/DX = 0.0001 ! ! D31 D(9,4,5,6) 176.661 -DE/DX = 0.0 ! ! D32 D(9,4,5,8) 0.3829 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 12.3567 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 141.8128 -DE/DX = 0.0001 ! ! D35 D(8,5,6,1) -171.3 -DE/DX = 0.0 ! ! D36 D(8,5,6,7) -41.8439 -DE/DX = 0.0 ! ! D37 D(3,10,11,12) -177.6579 -DE/DX = 0.0001 ! ! D38 D(3,10,11,13) -59.0966 -DE/DX = 0.0001 ! ! D39 D(3,10,11,14) 63.8559 -DE/DX = 0.0001 ! ! D40 D(1,16,18,19) -141.0387 -DE/DX = 0.0001 ! ! D41 D(1,16,18,23) -16.9831 -DE/DX = 0.0001 ! ! D42 D(1,16,18,24) 94.8362 -DE/DX = 0.0001 ! ! D43 D(17,16,18,19) 0.7044 -DE/DX = 0.0 ! ! D44 D(17,16,18,23) 124.76 -DE/DX = 0.0 ! ! D45 D(17,16,18,24) -123.4207 -DE/DX = 0.0 ! ! D46 D(16,18,19,20) -59.8723 -DE/DX = 0.0 ! ! D47 D(16,18,19,21) 60.6375 -DE/DX = 0.0 ! ! D48 D(16,18,19,22) -179.6544 -DE/DX = 0.0 ! ! D49 D(23,18,19,20) 178.9324 -DE/DX = 0.0 ! ! D50 D(23,18,19,21) -60.5578 -DE/DX = 0.0 ! ! D51 D(23,18,19,22) 59.1503 -DE/DX = 0.0 ! ! D52 D(24,18,19,20) 61.3838 -DE/DX = 0.0 ! ! D53 D(24,18,19,21) -178.1064 -DE/DX = 0.0 ! ! D54 D(24,18,19,22) -58.3983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092416 0.921655 0.192913 2 6 0 0.238812 1.085220 1.489414 3 6 0 1.354226 0.374241 2.030255 4 6 0 2.188709 -0.428702 1.195592 5 6 0 1.858772 -0.583730 -0.106399 6 6 0 0.619111 -0.035990 -0.667863 7 1 0 0.769153 0.353426 -1.676353 8 1 0 2.490986 -1.178848 -0.754999 9 1 0 3.080941 -0.887791 1.595048 10 8 0 1.552281 0.546062 3.304503 11 6 0 2.637905 -0.118385 4.008089 12 1 0 2.518436 0.183683 5.042647 13 1 0 2.532847 -1.197369 3.911398 14 1 0 3.594219 0.226498 3.619812 15 1 0 -0.307921 1.746098 2.148471 16 6 0 -0.410926 -1.316364 -0.880063 17 8 0 -0.706717 -1.986253 0.057288 18 6 0 -0.880150 -1.485381 -2.297114 19 6 0 -1.848319 -2.644403 -2.495580 20 1 0 -1.392408 -3.592591 -2.209669 21 1 0 -2.751500 -2.509793 -1.899955 22 1 0 -2.136515 -2.704924 -3.545593 23 1 0 -1.321024 -0.527515 -2.599163 24 1 0 0.018822 -1.591524 -2.916300 25 1 0 -0.936153 1.456386 -0.226949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348102 0.000000 3 C 2.401721 1.429038 0.000000 4 C 2.834142 2.486039 1.427495 0.000000 5 C 2.482520 2.820689 2.395321 1.352062 0.000000 6 C 1.471153 2.460809 2.826398 2.467859 1.466977 7 H 2.135262 3.292243 3.752558 3.297717 2.128448 8 H 3.461881 3.903291 3.385550 2.111609 1.083763 9 H 3.912834 3.461449 2.182584 1.080002 2.116854 10 O 3.539504 2.304439 1.300944 2.408882 3.606192 11 C 4.805403 3.680765 2.408804 2.864998 4.213384 12 H 5.557074 4.316819 3.235151 3.909421 5.247548 13 H 5.020896 4.042130 2.719890 2.843393 4.119906 14 H 5.081157 4.066295 2.750652 2.877775 4.189617 15 H 2.133156 1.081681 2.158402 3.445417 3.899628 16 C 2.502290 3.435722 3.800508 3.443021 2.507357 17 O 2.975179 3.518375 3.702974 3.479252 2.928413 18 C 3.551701 4.711460 5.213132 4.767962 3.621312 19 C 4.798746 5.843490 6.312819 5.901836 4.867965 20 H 5.276438 6.182719 6.423138 5.867741 4.903790 21 H 4.819301 5.775284 6.373475 6.190235 5.308594 22 H 5.595252 6.734885 7.263375 6.809375 5.682415 23 H 3.377168 4.663740 5.422328 5.169928 4.040809 24 H 3.999457 5.159813 5.487800 4.792517 3.506652 25 H 1.083565 2.112867 3.392911 3.916879 3.462400 6 7 8 9 10 6 C 0.000000 7 H 1.091426 0.000000 8 H 2.194911 2.482231 0.000000 9 H 3.450643 4.193692 2.440385 0.000000 10 O 4.121806 5.045724 4.509550 2.704621 0.000000 11 C 5.093805 6.002310 4.881923 2.571193 1.454339 12 H 6.022095 6.945054 5.955665 3.653821 2.021366 13 H 5.097139 6.061233 4.666622 2.400359 2.090307 14 H 5.225354 6.003872 4.725578 2.367438 2.090706 15 H 3.459330 4.210571 4.981900 4.327590 2.497368 16 C 1.656914 2.194280 2.907860 4.301510 4.983313 17 O 2.467223 3.264629 3.396619 4.232928 4.696818 18 C 2.646314 2.546911 3.719764 5.585363 6.435961 19 C 4.028967 4.063160 4.899698 6.642027 7.442050 20 H 4.367240 4.530764 4.798225 6.465498 7.497048 21 H 4.358758 4.543459 5.528652 6.990229 7.412635 22 H 4.795625 4.614160 5.615166 7.546523 8.432078 23 H 2.781302 2.448770 4.284460 6.090854 6.652949 24 H 2.799197 2.425551 3.309550 5.497643 6.754196 25 H 2.200099 2.495067 4.355293 4.995186 4.414991 11 12 13 14 15 11 C 0.000000 12 H 1.084357 0.000000 13 H 1.088390 1.785283 0.000000 14 H 1.088228 1.784265 1.799703 0.000000 15 H 3.951248 4.336553 4.454421 4.438550 0.000000 16 C 5.884263 6.775677 5.624772 6.218560 4.308283 17 O 5.503113 6.321712 5.096203 6.007154 4.296804 18 C 7.348535 8.258829 7.090636 7.613181 5.525678 19 C 8.294858 9.159229 7.895434 8.675327 6.573928 20 H 8.183766 9.063721 7.655859 8.569407 6.976467 21 H 8.346825 9.122870 7.963579 8.844392 6.361874 22 H 9.302869 10.186780 8.926499 9.632112 7.455047 23 H 7.713384 8.581639 7.595290 7.962651 5.360572 24 H 7.548304 8.529026 7.286504 7.668731 6.074405 25 H 5.761019 6.428266 6.016834 6.069140 2.474112 16 17 18 19 20 16 C 0.000000 17 O 1.189483 0.000000 18 C 1.502255 2.413329 0.000000 19 C 2.537652 2.872899 1.523178 0.000000 20 H 2.812893 2.861745 2.170343 1.090256 0.000000 21 H 2.818286 2.878546 2.170047 1.090241 1.765079 22 H 3.465661 3.942279 2.150451 1.090527 1.768146 23 H 2.099016 3.092252 1.096864 2.184029 3.090548 24 H 2.099204 3.086170 1.096727 2.184439 2.548561 25 H 2.896647 3.461964 3.597598 4.774432 5.443483 21 22 23 24 25 21 H 0.000000 22 H 1.767600 0.000000 23 H 2.542554 2.510351 0.000000 24 H 3.090446 2.506221 1.740080 0.000000 25 H 4.671725 5.456260 3.116311 4.175446 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.040722 1.599529 -0.095133 2 6 0 1.213213 1.451705 0.377280 3 6 0 1.960215 0.278881 0.047702 4 6 0 1.439832 -0.693307 -0.858827 5 6 0 0.185070 -0.537683 -1.337812 6 6 0 -0.695955 0.542906 -0.881585 7 1 0 -1.291919 0.951600 -1.699513 8 1 0 -0.217636 -1.260392 -2.037856 9 1 0 2.048197 -1.528840 -1.172166 10 8 0 3.132635 0.197052 0.605548 11 6 0 4.010184 -0.940985 0.382203 12 1 0 4.877155 -0.743543 1.002854 13 1 0 3.514011 -1.855985 0.700290 14 1 0 4.296303 -0.985345 -0.666800 15 1 0 1.689339 2.196443 1.000741 16 6 0 -1.815112 -0.151185 0.123944 17 8 0 -1.443997 -0.742484 1.087017 18 6 0 -3.235929 0.064151 -0.313868 19 6 0 -4.271974 -0.548382 0.619666 20 1 0 -4.138427 -1.627165 0.703648 21 1 0 -4.203438 -0.119883 1.619824 22 1 0 -5.273039 -0.355565 0.232447 23 1 0 -3.371524 1.147271 -0.421455 24 1 0 -3.315666 -0.334138 -1.332601 25 1 0 -0.615389 2.485217 0.148644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4137129 0.4583845 0.4467955 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25941 -19.19598 -10.35348 -10.34438 -10.28056 Alpha occ. eigenvalues -- -10.27592 -10.27030 -10.26783 -10.25561 -10.25046 Alpha occ. eigenvalues -- -10.23451 -10.19657 -1.17703 -1.13598 -0.94344 Alpha occ. eigenvalues -- -0.85639 -0.84586 -0.82921 -0.78508 -0.71345 Alpha occ. eigenvalues -- -0.69408 -0.67644 -0.61756 -0.59516 -0.57429 Alpha occ. eigenvalues -- -0.56780 -0.55247 -0.54313 -0.51915 -0.51755 Alpha occ. eigenvalues -- -0.51074 -0.50425 -0.48865 -0.46485 -0.45274 Alpha occ. eigenvalues -- -0.44940 -0.43644 -0.41963 -0.41162 -0.40380 Alpha occ. eigenvalues -- -0.39588 -0.37271 -0.34685 -0.32220 Alpha virt. eigenvalues -- -0.16520 -0.10571 -0.05863 -0.03494 -0.01812 Alpha virt. eigenvalues -- -0.01193 -0.00702 -0.00346 0.00230 0.00867 Alpha virt. eigenvalues -- 0.01305 0.02147 0.02599 0.02885 0.03347 Alpha virt. eigenvalues -- 0.04052 0.04851 0.05245 0.05965 0.06187 Alpha virt. eigenvalues -- 0.06837 0.07127 0.08182 0.08651 0.09192 Alpha virt. eigenvalues -- 0.09731 0.09982 0.10168 0.10518 0.11070 Alpha virt. eigenvalues -- 0.11114 0.11804 0.12027 0.13077 0.13338 Alpha virt. eigenvalues -- 0.14002 0.14772 0.15289 0.15804 0.16160 Alpha virt. eigenvalues -- 0.16535 0.16883 0.17433 0.17698 0.17946 Alpha virt. eigenvalues -- 0.18251 0.18751 0.19200 0.19441 0.19978 Alpha virt. eigenvalues -- 0.20376 0.20738 0.21278 0.21954 0.22518 Alpha virt. eigenvalues -- 0.23025 0.23608 0.23702 0.24554 0.24694 Alpha virt. eigenvalues -- 0.24952 0.25046 0.26053 0.27724 0.27960 Alpha virt. eigenvalues -- 0.28567 0.28838 0.29494 0.30301 0.31615 Alpha virt. eigenvalues -- 0.32470 0.33749 0.34958 0.36531 0.36621 Alpha virt. eigenvalues -- 0.38830 0.39166 0.41108 0.42270 0.43708 Alpha virt. eigenvalues -- 0.44558 0.45363 0.45780 0.45916 0.46433 Alpha virt. eigenvalues -- 0.47169 0.47521 0.48341 0.49532 0.50577 Alpha virt. eigenvalues -- 0.51274 0.51571 0.52077 0.52699 0.53849 Alpha virt. eigenvalues -- 0.54203 0.55160 0.56575 0.56643 0.58216 Alpha virt. eigenvalues -- 0.59220 0.59794 0.59956 0.60742 0.61442 Alpha virt. eigenvalues -- 0.61890 0.62215 0.63052 0.63594 0.64231 Alpha virt. eigenvalues -- 0.64635 0.66256 0.67564 0.68057 0.68364 Alpha virt. eigenvalues -- 0.69205 0.69331 0.69976 0.70520 0.71237 Alpha virt. eigenvalues -- 0.74100 0.74600 0.75158 0.75385 0.75975 Alpha virt. eigenvalues -- 0.77104 0.77922 0.79877 0.80459 0.82002 Alpha virt. eigenvalues -- 0.83835 0.84674 0.85347 0.87925 0.89013 Alpha virt. eigenvalues -- 0.90898 0.91832 0.92654 0.92801 0.97229 Alpha virt. eigenvalues -- 0.97872 0.99370 1.00528 1.01023 1.03936 Alpha virt. eigenvalues -- 1.05017 1.06576 1.07771 1.08198 1.09722 Alpha virt. eigenvalues -- 1.10764 1.13406 1.14028 1.14579 1.16155 Alpha virt. eigenvalues -- 1.16554 1.17293 1.19016 1.20250 1.22042 Alpha virt. eigenvalues -- 1.22236 1.23477 1.24393 1.26068 1.28062 Alpha virt. eigenvalues -- 1.28781 1.29540 1.30431 1.31236 1.31551 Alpha virt. eigenvalues -- 1.34338 1.35342 1.37803 1.38460 1.39109 Alpha virt. eigenvalues -- 1.40059 1.42946 1.43951 1.46302 1.47857 Alpha virt. eigenvalues -- 1.50566 1.51658 1.52659 1.58530 1.59121 Alpha virt. eigenvalues -- 1.59411 1.60029 1.62554 1.64125 1.68078 Alpha virt. eigenvalues -- 1.70415 1.70804 1.71784 1.72824 1.74071 Alpha virt. eigenvalues -- 1.75672 1.77873 1.78428 1.82332 1.85545 Alpha virt. eigenvalues -- 1.86888 1.89398 1.92001 1.93463 1.99018 Alpha virt. eigenvalues -- 1.99894 2.01359 2.07198 2.11066 2.11585 Alpha virt. eigenvalues -- 2.12648 2.13606 2.13787 2.16681 2.17296 Alpha virt. eigenvalues -- 2.20628 2.23757 2.26901 2.27838 2.27906 Alpha virt. eigenvalues -- 2.29192 2.31079 2.32422 2.32655 2.33747 Alpha virt. eigenvalues -- 2.34182 2.41488 2.41955 2.44007 2.45511 Alpha virt. eigenvalues -- 2.46353 2.52770 2.55880 2.57467 2.58227 Alpha virt. eigenvalues -- 2.59230 2.60134 2.63280 2.65481 2.69674 Alpha virt. eigenvalues -- 2.70517 2.71404 2.73334 2.74431 2.76360 Alpha virt. eigenvalues -- 2.76668 2.78154 2.80607 2.83472 2.84971 Alpha virt. eigenvalues -- 2.86714 2.88349 2.90630 2.93693 2.95963 Alpha virt. eigenvalues -- 2.98920 2.99865 3.01649 3.04675 3.06969 Alpha virt. eigenvalues -- 3.09289 3.09778 3.11663 3.14558 3.18628 Alpha virt. eigenvalues -- 3.19677 3.20756 3.22034 3.22646 3.24752 Alpha virt. eigenvalues -- 3.26857 3.28163 3.29068 3.29532 3.30350 Alpha virt. eigenvalues -- 3.31958 3.33773 3.34191 3.35151 3.37645 Alpha virt. eigenvalues -- 3.39053 3.39772 3.41951 3.43429 3.45234 Alpha virt. eigenvalues -- 3.46191 3.47829 3.48894 3.50370 3.51710 Alpha virt. eigenvalues -- 3.52751 3.53900 3.55729 3.57444 3.58202 Alpha virt. eigenvalues -- 3.58860 3.60143 3.60665 3.64191 3.66921 Alpha virt. eigenvalues -- 3.70204 3.71342 3.72644 3.74367 3.75531 Alpha virt. eigenvalues -- 3.76696 3.79580 3.81770 3.86207 3.86764 Alpha virt. eigenvalues -- 3.88657 3.92299 3.95090 3.97481 4.01276 Alpha virt. eigenvalues -- 4.06224 4.12981 4.16993 4.18783 4.20765 Alpha virt. eigenvalues -- 4.21833 4.22526 4.29255 4.34663 4.44914 Alpha virt. eigenvalues -- 4.52005 4.54531 4.61812 4.80264 4.95981 Alpha virt. eigenvalues -- 5.03346 5.07096 5.27116 5.38746 5.88987 Alpha virt. eigenvalues -- 6.00932 6.76248 6.79159 6.89016 6.95528 Alpha virt. eigenvalues -- 6.98131 7.01315 7.16166 7.19414 7.34452 Alpha virt. eigenvalues -- 7.44444 23.68556 23.85692 23.87391 23.89589 Alpha virt. eigenvalues -- 23.94316 23.94435 23.99796 24.02967 24.05645 Alpha virt. eigenvalues -- 24.20644 49.96096 49.97205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.978782 -0.491496 0.747533 -1.080649 1.560610 -1.850455 2 C -0.491496 7.716952 -0.675082 -0.197743 -1.122317 0.934277 3 C 0.747533 -0.675082 6.391039 -0.388048 0.668033 -1.276563 4 C -1.080649 -0.197743 -0.388048 6.781771 -0.758858 1.043323 5 C 1.560610 -1.122317 0.668033 -0.758858 7.838469 -2.105738 6 C -1.850455 0.934277 -1.276563 1.043323 -2.105738 8.590238 7 H -0.061002 0.017741 -0.007749 0.013233 -0.052620 0.466434 8 H 0.011744 -0.008093 0.003590 -0.068195 0.427527 -0.008246 9 H -0.004802 0.005572 -0.101317 0.472080 -0.033695 0.027296 10 O -0.009126 -0.583177 0.488745 0.107386 0.019582 -0.007736 11 C 0.020478 0.120251 -0.066786 -0.153114 -0.086321 0.015359 12 H 0.000428 -0.008573 0.008909 0.003955 0.005150 -0.000674 13 H -0.002634 0.005704 -0.028266 0.016519 0.002350 0.001167 14 H -0.000642 0.008242 -0.022294 -0.001259 0.006428 0.001022 15 H -0.068230 0.474042 -0.077384 0.013975 -0.000652 0.012928 16 C 0.256592 -0.024323 0.090232 0.001282 0.325826 -0.699340 17 O -0.008490 -0.049782 0.019089 -0.010766 -0.036820 0.084912 18 C -0.039696 -0.019103 -0.017051 -0.027213 -0.074981 0.332217 19 C -0.036852 0.010715 -0.006957 0.011709 -0.035446 -0.074573 20 H 0.002048 0.000102 -0.000018 -0.000253 -0.001746 -0.000804 21 H -0.002307 -0.000445 0.000009 0.000064 0.002803 -0.000936 22 H 0.000140 0.000103 0.000002 0.000068 -0.000041 0.003328 23 H -0.029368 0.005739 -0.001787 0.002140 0.000116 0.022268 24 H 0.001856 0.001061 -0.000817 0.004055 -0.022357 0.015108 25 H 0.416897 -0.058194 0.010450 -0.002168 0.008086 -0.014165 7 8 9 10 11 12 1 C -0.061002 0.011744 -0.004802 -0.009126 0.020478 0.000428 2 C 0.017741 -0.008093 0.005572 -0.583177 0.120251 -0.008573 3 C -0.007749 0.003590 -0.101317 0.488745 -0.066786 0.008909 4 C 0.013233 -0.068195 0.472080 0.107386 -0.153114 0.003955 5 C -0.052620 0.427527 -0.033695 0.019582 -0.086321 0.005150 6 C 0.466434 -0.008246 0.027296 -0.007736 0.015359 -0.000674 7 H 0.506066 -0.004590 -0.000283 0.000084 -0.000091 -0.000000 8 H -0.004590 0.500951 -0.006135 -0.000332 0.000128 -0.000002 9 H -0.000283 -0.006135 0.508041 -0.004563 -0.000570 0.000284 10 O 0.000084 -0.000332 -0.004563 8.214673 0.184592 -0.037114 11 C -0.000091 0.000128 -0.000570 0.184592 4.921587 0.403602 12 H -0.000000 -0.000002 0.000284 -0.037114 0.403602 0.485585 13 H 0.000005 0.000045 -0.001867 -0.025156 0.409259 -0.019012 14 H -0.000005 0.000021 -0.000429 -0.022861 0.407872 -0.020185 15 H -0.000236 0.000063 -0.000209 0.010719 -0.001128 -0.000012 16 C -0.030164 -0.002051 -0.004933 -0.000856 0.000823 -0.000082 17 O 0.000736 -0.001623 0.000758 -0.000573 0.000674 0.000004 18 C -0.006775 -0.004128 0.000284 0.000587 0.000055 -0.000003 19 C 0.001364 -0.000419 -0.000028 -0.000004 -0.000042 -0.000001 20 H 0.000036 0.000017 -0.000000 0.000000 0.000001 -0.000000 21 H 0.000027 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000081 -0.000001 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000349 -0.000011 0.000001 -0.000002 -0.000001 0.000000 24 H -0.000049 0.000607 -0.000007 -0.000002 -0.000000 -0.000000 25 H -0.004344 -0.000233 0.000064 -0.000622 0.000018 -0.000000 13 14 15 16 17 18 1 C -0.002634 -0.000642 -0.068230 0.256592 -0.008490 -0.039696 2 C 0.005704 0.008242 0.474042 -0.024323 -0.049782 -0.019103 3 C -0.028266 -0.022294 -0.077384 0.090232 0.019089 -0.017051 4 C 0.016519 -0.001259 0.013975 0.001282 -0.010766 -0.027213 5 C 0.002350 0.006428 -0.000652 0.325826 -0.036820 -0.074981 6 C 0.001167 0.001022 0.012928 -0.699340 0.084912 0.332217 7 H 0.000005 -0.000005 -0.000236 -0.030164 0.000736 -0.006775 8 H 0.000045 0.000021 0.000063 -0.002051 -0.001623 -0.004128 9 H -0.001867 -0.000429 -0.000209 -0.004933 0.000758 0.000284 10 O -0.025156 -0.022861 0.010719 -0.000856 -0.000573 0.000587 11 C 0.409259 0.407872 -0.001128 0.000823 0.000674 0.000055 12 H -0.019012 -0.020185 -0.000012 -0.000082 0.000004 -0.000003 13 H 0.491417 -0.031987 0.000060 -0.000364 0.000133 -0.000099 14 H -0.031987 0.495097 0.000080 0.000289 -0.000035 0.000037 15 H 0.000060 0.000080 0.499630 -0.003657 0.000586 0.000435 16 C -0.000364 0.000289 -0.003657 5.662817 0.339993 -0.405143 17 O 0.000133 -0.000035 0.000586 0.339993 8.028142 0.047185 18 C -0.000099 0.000037 0.000435 -0.405143 0.047185 5.571334 19 C 0.000004 0.000000 -0.000020 0.070330 -0.015710 0.104272 20 H -0.000000 0.000000 -0.000000 -0.005090 0.000133 -0.049575 21 H 0.000000 -0.000000 -0.000000 -0.004135 -0.000292 -0.049948 22 H 0.000000 -0.000000 0.000000 0.016236 0.000592 -0.019991 23 H -0.000000 0.000000 -0.000007 -0.025941 -0.002872 0.399332 24 H -0.000000 0.000000 0.000000 -0.025670 -0.003159 0.400008 25 H -0.000002 -0.000001 -0.005850 -0.002868 -0.000853 -0.005018 19 20 21 22 23 24 1 C -0.036852 0.002048 -0.002307 0.000140 -0.029368 0.001856 2 C 0.010715 0.000102 -0.000445 0.000103 0.005739 0.001061 3 C -0.006957 -0.000018 0.000009 0.000002 -0.001787 -0.000817 4 C 0.011709 -0.000253 0.000064 0.000068 0.002140 0.004055 5 C -0.035446 -0.001746 0.002803 -0.000041 0.000116 -0.022357 6 C -0.074573 -0.000804 -0.000936 0.003328 0.022268 0.015108 7 H 0.001364 0.000036 0.000027 -0.000081 -0.000349 -0.000049 8 H -0.000419 0.000017 0.000003 -0.000001 -0.000011 0.000607 9 H -0.000028 -0.000000 -0.000000 0.000000 0.000001 -0.000007 10 O -0.000004 0.000000 -0.000000 -0.000000 -0.000002 -0.000002 11 C -0.000042 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 12 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H -0.000020 -0.000000 -0.000000 0.000000 -0.000007 0.000000 16 C 0.070330 -0.005090 -0.004135 0.016236 -0.025941 -0.025670 17 O -0.015710 0.000133 -0.000292 0.000592 -0.002872 -0.003159 18 C 0.104272 -0.049575 -0.049948 -0.019991 0.399332 0.400008 19 C 5.319279 0.428491 0.428970 0.377082 -0.023968 -0.024644 20 H 0.428491 0.535317 -0.028181 -0.025016 0.006351 -0.005463 21 H 0.428970 -0.028181 0.534519 -0.025007 -0.005772 0.006302 22 H 0.377082 -0.025016 -0.025007 0.540679 -0.004371 -0.004524 23 H -0.023968 0.006351 -0.005772 -0.004371 0.529305 -0.033441 24 H -0.024644 -0.005463 0.006302 -0.004524 -0.033441 0.529547 25 H -0.000435 0.000004 0.000018 -0.000001 0.000931 -0.000012 25 1 C 0.416897 2 C -0.058194 3 C 0.010450 4 C -0.002168 5 C 0.008086 6 C -0.014165 7 H -0.004344 8 H -0.000233 9 H 0.000064 10 O -0.000622 11 C 0.000018 12 H -0.000000 13 H -0.000002 14 H -0.000001 15 H -0.005850 16 C -0.002868 17 O -0.000853 18 C -0.005018 19 C -0.000435 20 H 0.000004 21 H 0.000018 22 H -0.000001 23 H 0.000931 24 H -0.000012 25 H 0.501554 Mulliken charges: 1 1 C -0.311359 2 C -0.062173 3 C 0.242487 4 C 0.216705 5 C -0.533387 6 C 0.489351 7 H 0.162612 8 H 0.159362 9 H 0.144457 10 O -0.334243 11 C -0.176646 12 H 0.177737 13 H 0.182723 14 H 0.180609 15 H 0.144865 16 C 0.470197 17 O -0.391964 18 C -0.137022 19 C -0.533117 20 H 0.143646 21 H 0.144308 22 H 0.140802 23 H 0.161706 24 H 0.161599 25 H 0.156743 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154616 2 C 0.082693 3 C 0.242487 4 C 0.361161 5 C -0.374025 6 C 0.651963 10 O -0.334243 11 C 0.364424 16 C 0.470197 17 O -0.391964 18 C 0.186283 19 C -0.104361 Electronic spatial extent (au): = 2632.5885 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4258 Y= 0.6732 Z= -3.6955 Tot= 4.4715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1985 YY= -59.5808 ZZ= -66.5031 XY= -9.9094 XZ= 5.4229 YZ= 4.3514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.8956 YY= -8.4866 ZZ= -15.4090 XY= -9.9094 XZ= 5.4229 YZ= 4.3514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.7641 YYY= 6.3623 ZZZ= -4.5720 XYY= 11.3062 XXY= -28.6898 XXZ= 1.6542 XZZ= 3.9859 YZZ= -3.0232 YYZ= 1.4380 XYZ= -0.4944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2054.2062 YYYY= -354.8794 ZZZZ= -301.4249 XXXY= -124.7349 XXXZ= 55.3082 YYYX= -15.6404 YYYZ= 14.3468 ZZZX= 18.6953 ZZZY= 10.6574 XXYY= -476.9834 XXZZ= -485.2869 YYZZ= -109.1659 XXYZ= -2.9751 YYXZ= 12.1906 ZZXY= -9.1137 N-N= 6.834561319348D+02 E-N=-2.608581559230D+03 KE= 5.369977385855D+02 B after Tr= -0.228982 -0.189170 0.213610 Rot= 0.998107 -0.045054 -0.016462 -0.038499 Ang= -7.05 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,3,A7,2,D6,0 O,3,B9,4,A8,5,D7,0 C,10,B10,3,A9,4,D8,0 H,11,B11,10,A10,3,D9,0 H,11,B12,10,A11,3,D10,0 H,11,B13,10,A12,3,D11,0 H,2,B14,3,A13,4,D12,0 C,1,B15,2,A14,3,D13,0 O,16,B16,1,A15,2,D14,0 C,16,B17,1,A16,2,D15,0 C,18,B18,16,A17,1,D16,0 H,19,B19,18,A18,16,D17,0 H,19,B20,18,A19,16,D18,0 H,19,B21,18,A20,16,D19,0 H,18,B22,16,A21,1,D20,0 H,18,B23,16,A22,1,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.34810224 B2=1.42903797 B3=1.42749517 B4=1.352062 B5=1.4711525 B6=1.09142552 B7=1.08376293 B8=1.08000216 B9=1.30094424 B10=1.45433945 B11=1.08435661 B12=1.08838964 B13=1.08822788 B14=1.08168073 B15=2.5022902 B16=1.18948304 B17=1.502255 B18=1.52317828 B19=1.09025646 B20=1.09024075 B21=1.09052685 B22=1.09686351 B23=1.09672692 B24=1.08356496 A1=119.69555996 A2=120.9869157 A3=119.00552312 A4=121.52385643 A5=112.01665927 A6=117.96506547 A7=120.3832539 A8=123.91762557 A9=121.81357691 A10=104.59907406 A11=109.74846243 A12=109.79040184 A13=117.89792961 A14=123.51636454 A15=101.38759001 A16=123.01520058 A17=114.01980787 A18=111.21092541 A19=111.18813377 A20=109.61289085 A21=106.68147061 A22=106.70344253 A23=120.27119127 D1=4.88933644 D2=-4.43090808 D3=3.68164096 D4=-141.16432404 D5=-171.30003591 D6=174.30890002 D7=177.26362317 D8=-2.22916382 D9=-177.65793696 D10=-59.09659539 D11=63.85590567 D12=-174.76886296 D13=50.88703382 D14=25.53791974 D15=175.25941242 D16=-141.03871804 D17=-59.87226423 D18=60.63753602 D19=-179.65438882 D20=-16.98308808 D21=94.83621784 D22=-179.97829496 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C10H13O2(1+)\BESSELMAN\ 31-Dec-2020\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=aniso le) Geom=Connectivity\\C10H13O2(+1) meta propylium anisole arenium\\1, 1\C,-0.0924159094,0.9216552216,0.1929131684\C,0.2388124715,1.085220437 8,1.4894137773\C,1.3542263897,0.3742407537,2.0302549696\C,2.1887093401 ,-0.4287024596,1.1955916467\C,1.8587723096,-0.5837300015,-0.1063990054 \C,0.6191108385,-0.0359895117,-0.667863189\H,0.769152614,0.3534263488, -1.6763533601\H,2.4909861047,-1.1788484407,-0.7549989162\H,3.080940706 3,-0.8877912086,1.5950479966\O,1.5522809334,0.5460624673,3.3045028348\ C,2.6379048693,-0.1183852647,4.0080887322\H,2.518436069,0.1836825115,5 .0426473419\H,2.5328465471,-1.1973689102,3.9113982335\H,3.5942191304,0 .2264975901,3.619812069\H,-0.3079212144,1.7460976203,2.1484713094\C,-0 .4109263828,-1.3163638388,-0.8800630772\O,-0.7067173593,-1.9862527601, 0.0572876738\C,-0.8801503083,-1.4853805271,-2.2971136575\C,-1.84831862 75,-2.6444031389,-2.4955796753\H,-1.3924078763,-3.5925906529,-2.209668 912\H,-2.7514997163,-2.5097934375,-1.899954751\H,-2.1365148181,-2.7049 239945,-3.5455934809\H,-1.3210241128,-0.5275153259,-2.5991634962\H,0.0 188220621,-1.5915243638,-2.916300293\H,-0.9361527432,1.4563859915,-0.2 269489238\\Version=ES64L-G16RevC.01\State=1-A\HF=-539.2779116\RMSD=6.0 59e-09\RMSF=9.616e-05\Dipole=1.4674174,0.9611407,-0.1330802\Quadrupole =-1.1476042,-10.76798,11.9155842,-2.6648937,13.0578795,4.135909\PG=C01 [X(C10H13O2)]\\@ The archive entry for this job was punched. SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 2 days 12 hours 23 minutes 50.6 seconds. Elapsed time: 0 days 5 hours 3 minutes 56.6 seconds. File lengths (MBytes): RWF= 213 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 16:06:19 2020. 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-13362/556605/Gau-8350.chk" ------------------------------------------- C10H13O2(+1) meta propylium anisole arenium ------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0924159094,0.9216552216,0.1929131684 C,0,0.2388124715,1.0852204378,1.4894137773 C,0,1.3542263897,0.3742407537,2.0302549696 C,0,2.1887093401,-0.4287024596,1.1955916467 C,0,1.8587723096,-0.5837300015,-0.1063990054 C,0,0.6191108385,-0.0359895117,-0.667863189 H,0,0.769152614,0.3534263488,-1.6763533601 H,0,2.4909861047,-1.1788484407,-0.7549989162 H,0,3.0809407063,-0.8877912086,1.5950479966 O,0,1.5522809334,0.5460624673,3.3045028348 C,0,2.6379048693,-0.1183852647,4.0080887322 H,0,2.518436069,0.1836825115,5.0426473419 H,0,2.5328465471,-1.1973689102,3.9113982335 H,0,3.5942191304,0.2264975901,3.619812069 H,0,-0.3079212144,1.7460976203,2.1484713094 C,0,-0.4109263828,-1.3163638388,-0.8800630772 O,0,-0.7067173593,-1.9862527601,0.0572876738 C,0,-0.8801503083,-1.4853805271,-2.2971136575 C,0,-1.8483186275,-2.6444031389,-2.4955796753 H,0,-1.3924078763,-3.5925906529,-2.209668912 H,0,-2.7514997163,-2.5097934375,-1.899954751 H,0,-2.1365148181,-2.7049239945,-3.5455934809 H,0,-1.3210241128,-0.5275153259,-2.5991634962 H,0,0.0188220621,-1.5915243638,-2.916300293 H,0,-0.9361527432,1.4563859915,-0.2269489238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3481 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4712 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.5023 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0836 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.429 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0817 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4275 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3009 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3521 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.08 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.467 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0914 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4543 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.1895 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.5023 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.5232 calculate D2E/DX2 analytically ! ! R21 R(18,23) 1.0969 calculate D2E/DX2 analytically ! ! R22 R(18,24) 1.0967 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0903 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.0902 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5239 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 123.5164 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 120.2712 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 39.5086 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 118.1074 calculate D2E/DX2 analytically ! ! A6 A(16,1,25) 100.1431 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6956 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 122.4056 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 117.8979 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9869 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 115.0758 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.9176 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.0055 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 120.3833 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.5991 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.1381 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.7963 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 117.9651 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.3293 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 112.0167 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 111.7589 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 121.8136 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 104.5991 calculate D2E/DX2 analytically ! ! A24 A(10,11,13) 109.7485 calculate D2E/DX2 analytically ! ! A25 A(10,11,14) 109.7904 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 110.5047 calculate D2E/DX2 analytically ! ! A27 A(12,11,14) 110.4229 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 111.5499 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 101.3876 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 123.0152 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 127.035 calculate D2E/DX2 analytically ! ! A32 A(16,18,19) 114.0198 calculate D2E/DX2 analytically ! ! A33 A(16,18,23) 106.6815 calculate D2E/DX2 analytically ! ! A34 A(16,18,24) 106.7034 calculate D2E/DX2 analytically ! ! A35 A(19,18,23) 111.909 calculate D2E/DX2 analytically ! ! A36 A(19,18,24) 111.9505 calculate D2E/DX2 analytically ! ! A37 A(23,18,24) 104.9818 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 111.2109 calculate D2E/DX2 analytically ! ! A39 A(18,19,21) 111.1881 calculate D2E/DX2 analytically ! ! A40 A(18,19,22) 109.6129 calculate D2E/DX2 analytically ! ! A41 A(20,19,21) 108.0912 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 108.3454 calculate D2E/DX2 analytically ! ! A43 A(21,19,22) 108.2975 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.6816 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -176.6762 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 50.887 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -129.4708 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,3) -179.9783 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,15) -0.3361 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -11.8343 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -141.1643 calculate D2E/DX2 analytically ! ! D9 D(16,1,6,5) -117.7572 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,7) 112.9127 calculate D2E/DX2 analytically ! ! D11 D(25,1,6,5) 171.7491 calculate D2E/DX2 analytically ! ! D12 D(25,1,6,7) 42.4191 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) 25.5379 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) 175.2594 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,17) 126.0571 calculate D2E/DX2 analytically ! ! D16 D(6,1,16,18) -84.2214 calculate D2E/DX2 analytically ! ! D17 D(25,1,16,17) -111.5764 calculate D2E/DX2 analytically ! ! D18 D(25,1,16,18) 38.1451 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 4.8893 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -176.6631 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,4) -174.7689 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,10) 3.6787 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -4.4309 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 174.3089 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 177.2636 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -3.9966 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,11) 179.3747 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,11) -2.2292 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -4.602 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 179.1199 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 176.661 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,8) 0.3829 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 12.3567 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) 141.8128 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,1) -171.3 calculate D2E/DX2 analytically ! ! D36 D(8,5,6,7) -41.8439 calculate D2E/DX2 analytically ! ! D37 D(3,10,11,12) -177.6579 calculate D2E/DX2 analytically ! ! D38 D(3,10,11,13) -59.0966 calculate D2E/DX2 analytically ! ! D39 D(3,10,11,14) 63.8559 calculate D2E/DX2 analytically ! ! D40 D(1,16,18,19) -141.0387 calculate D2E/DX2 analytically ! ! D41 D(1,16,18,23) -16.9831 calculate D2E/DX2 analytically ! ! D42 D(1,16,18,24) 94.8362 calculate D2E/DX2 analytically ! ! D43 D(17,16,18,19) 0.7044 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,23) 124.76 calculate D2E/DX2 analytically ! ! D45 D(17,16,18,24) -123.4207 calculate D2E/DX2 analytically ! ! D46 D(16,18,19,20) -59.8723 calculate D2E/DX2 analytically ! ! D47 D(16,18,19,21) 60.6375 calculate D2E/DX2 analytically ! ! D48 D(16,18,19,22) -179.6544 calculate D2E/DX2 analytically ! ! D49 D(23,18,19,20) 178.9324 calculate D2E/DX2 analytically ! ! D50 D(23,18,19,21) -60.5578 calculate D2E/DX2 analytically ! ! D51 D(23,18,19,22) 59.1503 calculate D2E/DX2 analytically ! ! D52 D(24,18,19,20) 61.3838 calculate D2E/DX2 analytically ! ! D53 D(24,18,19,21) -178.1064 calculate D2E/DX2 analytically ! ! D54 D(24,18,19,22) -58.3983 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 -0.092416 0.921655 0.192913 2 6 0 0.238812 1.085220 1.489414 3 6 0 1.354226 0.374241 2.030255 4 6 0 2.188709 -0.428702 1.195592 5 6 0 1.858772 -0.583730 -0.106399 6 6 0 0.619111 -0.035990 -0.667863 7 1 0 0.769153 0.353426 -1.676353 8 1 0 2.490986 -1.178848 -0.754999 9 1 0 3.080941 -0.887791 1.595048 10 8 0 1.552281 0.546062 3.304503 11 6 0 2.637905 -0.118385 4.008089 12 1 0 2.518436 0.183683 5.042647 13 1 0 2.532847 -1.197369 3.911398 14 1 0 3.594219 0.226498 3.619812 15 1 0 -0.307921 1.746098 2.148471 16 6 0 -0.410926 -1.316364 -0.880063 17 8 0 -0.706717 -1.986253 0.057288 18 6 0 -0.880150 -1.485381 -2.297114 19 6 0 -1.848319 -2.644403 -2.495580 20 1 0 -1.392408 -3.592591 -2.209669 21 1 0 -2.751500 -2.509793 -1.899955 22 1 0 -2.136515 -2.704924 -3.545593 23 1 0 -1.321024 -0.527515 -2.599163 24 1 0 0.018822 -1.591524 -2.916300 25 1 0 -0.936153 1.456386 -0.226949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348102 0.000000 3 C 2.401721 1.429038 0.000000 4 C 2.834142 2.486039 1.427495 0.000000 5 C 2.482520 2.820689 2.395321 1.352062 0.000000 6 C 1.471153 2.460809 2.826398 2.467859 1.466977 7 H 2.135262 3.292243 3.752558 3.297717 2.128448 8 H 3.461881 3.903291 3.385550 2.111609 1.083763 9 H 3.912834 3.461449 2.182584 1.080002 2.116854 10 O 3.539504 2.304439 1.300944 2.408882 3.606192 11 C 4.805403 3.680765 2.408804 2.864998 4.213384 12 H 5.557074 4.316819 3.235151 3.909421 5.247548 13 H 5.020896 4.042130 2.719890 2.843393 4.119906 14 H 5.081157 4.066295 2.750652 2.877775 4.189617 15 H 2.133156 1.081681 2.158402 3.445417 3.899628 16 C 2.502290 3.435722 3.800508 3.443021 2.507357 17 O 2.975179 3.518375 3.702974 3.479252 2.928413 18 C 3.551701 4.711460 5.213132 4.767962 3.621312 19 C 4.798746 5.843490 6.312819 5.901836 4.867965 20 H 5.276438 6.182719 6.423138 5.867741 4.903790 21 H 4.819301 5.775284 6.373475 6.190235 5.308594 22 H 5.595252 6.734885 7.263375 6.809375 5.682415 23 H 3.377168 4.663740 5.422328 5.169928 4.040809 24 H 3.999457 5.159813 5.487800 4.792517 3.506652 25 H 1.083565 2.112867 3.392911 3.916879 3.462400 6 7 8 9 10 6 C 0.000000 7 H 1.091426 0.000000 8 H 2.194911 2.482231 0.000000 9 H 3.450643 4.193692 2.440385 0.000000 10 O 4.121806 5.045724 4.509550 2.704621 0.000000 11 C 5.093805 6.002310 4.881923 2.571193 1.454339 12 H 6.022095 6.945054 5.955665 3.653821 2.021366 13 H 5.097139 6.061233 4.666622 2.400359 2.090307 14 H 5.225354 6.003872 4.725578 2.367438 2.090706 15 H 3.459330 4.210571 4.981900 4.327590 2.497368 16 C 1.656914 2.194280 2.907860 4.301510 4.983313 17 O 2.467223 3.264629 3.396619 4.232928 4.696818 18 C 2.646314 2.546911 3.719764 5.585363 6.435961 19 C 4.028967 4.063160 4.899698 6.642027 7.442050 20 H 4.367240 4.530764 4.798225 6.465498 7.497048 21 H 4.358758 4.543459 5.528652 6.990229 7.412635 22 H 4.795625 4.614160 5.615166 7.546523 8.432078 23 H 2.781302 2.448770 4.284460 6.090854 6.652949 24 H 2.799197 2.425551 3.309550 5.497643 6.754196 25 H 2.200099 2.495067 4.355293 4.995186 4.414991 11 12 13 14 15 11 C 0.000000 12 H 1.084357 0.000000 13 H 1.088390 1.785283 0.000000 14 H 1.088228 1.784265 1.799703 0.000000 15 H 3.951248 4.336553 4.454421 4.438550 0.000000 16 C 5.884263 6.775677 5.624772 6.218560 4.308283 17 O 5.503113 6.321712 5.096203 6.007154 4.296804 18 C 7.348535 8.258829 7.090636 7.613181 5.525678 19 C 8.294858 9.159229 7.895434 8.675327 6.573928 20 H 8.183766 9.063721 7.655859 8.569407 6.976467 21 H 8.346825 9.122870 7.963579 8.844392 6.361874 22 H 9.302869 10.186780 8.926499 9.632112 7.455047 23 H 7.713384 8.581639 7.595290 7.962651 5.360572 24 H 7.548304 8.529026 7.286504 7.668731 6.074405 25 H 5.761019 6.428266 6.016834 6.069140 2.474112 16 17 18 19 20 16 C 0.000000 17 O 1.189483 0.000000 18 C 1.502255 2.413329 0.000000 19 C 2.537652 2.872899 1.523178 0.000000 20 H 2.812893 2.861745 2.170343 1.090256 0.000000 21 H 2.818286 2.878546 2.170047 1.090241 1.765079 22 H 3.465661 3.942279 2.150451 1.090527 1.768146 23 H 2.099016 3.092252 1.096864 2.184029 3.090548 24 H 2.099204 3.086170 1.096727 2.184439 2.548561 25 H 2.896647 3.461964 3.597598 4.774432 5.443483 21 22 23 24 25 21 H 0.000000 22 H 1.767600 0.000000 23 H 2.542554 2.510351 0.000000 24 H 3.090446 2.506221 1.740080 0.000000 25 H 4.671725 5.456260 3.116311 4.175446 0.000000 Stoichiometry C10H13O2(1+) Framework group C1[X(C10H13O2)] Deg. of freedom 69 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 -0.040722 1.599529 -0.095133 2 6 0 1.213213 1.451705 0.377280 3 6 0 1.960215 0.278881 0.047702 4 6 0 1.439832 -0.693307 -0.858827 5 6 0 0.185070 -0.537683 -1.337812 6 6 0 -0.695955 0.542906 -0.881585 7 1 0 -1.291919 0.951600 -1.699513 8 1 0 -0.217636 -1.260392 -2.037856 9 1 0 2.048197 -1.528840 -1.172166 10 8 0 3.132635 0.197052 0.605548 11 6 0 4.010184 -0.940985 0.382203 12 1 0 4.877155 -0.743543 1.002854 13 1 0 3.514011 -1.855985 0.700290 14 1 0 4.296303 -0.985345 -0.666800 15 1 0 1.689339 2.196443 1.000741 16 6 0 -1.815112 -0.151185 0.123944 17 8 0 -1.443997 -0.742484 1.087017 18 6 0 -3.235929 0.064151 -0.313868 19 6 0 -4.271974 -0.548382 0.619666 20 1 0 -4.138427 -1.627165 0.703648 21 1 0 -4.203438 -0.119883 1.619824 22 1 0 -5.273039 -0.355565 0.232447 23 1 0 -3.371524 1.147271 -0.421455 24 1 0 -3.315666 -0.334138 -1.332601 25 1 0 -0.615389 2.485217 0.148644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4137129 0.4583845 0.4467955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 426 symmetry adapted cartesian basis functions of A symmetry. There are 402 symmetry adapted basis functions of A symmetry. 402 basis functions, 608 primitive gaussians, 426 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 683.4561319348 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 25. 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 : Anisole, Eps= 4.224700 Eps(inf)= 2.302503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 402 RedAO= T EigKep= 1.74D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556605/Gau-8350.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= 10955763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1910 1762. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1621 211. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -539.277911631 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 402 NBasis= 402 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 402 NOA= 44 NOB= 44 NVA= 358 NVB= 358 **** Warning!!: The largest alpha MO coefficient is 0.15250923D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2247, EpsInf= 2.3025) 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=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2247, EpsInf= 2.3025) 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.02D-14 1.28D-09 XBig12= 2.50D+02 1.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.02D-14 1.28D-09 XBig12= 5.57D+01 1.30D+00. 75 vectors produced by pass 2 Test12= 2.02D-14 1.28D-09 XBig12= 5.41D-01 9.98D-02. 75 vectors produced by pass 3 Test12= 2.02D-14 1.28D-09 XBig12= 1.99D-03 4.59D-03. 75 vectors produced by pass 4 Test12= 2.02D-14 1.28D-09 XBig12= 3.93D-06 1.86D-04. 57 vectors produced by pass 5 Test12= 2.02D-14 1.28D-09 XBig12= 6.09D-09 6.95D-06. 16 vectors produced by pass 6 Test12= 2.02D-14 1.28D-09 XBig12= 7.03D-12 3.25D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.28D-09 XBig12= 8.47D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 78 vectors. Isotropic polarizability for W= 0.000000 155.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25941 -19.19598 -10.35348 -10.34438 -10.28056 Alpha occ. eigenvalues -- -10.27592 -10.27030 -10.26783 -10.25561 -10.25046 Alpha occ. eigenvalues -- -10.23452 -10.19657 -1.17703 -1.13598 -0.94344 Alpha occ. eigenvalues -- -0.85639 -0.84586 -0.82921 -0.78508 -0.71345 Alpha occ. eigenvalues -- -0.69408 -0.67644 -0.61756 -0.59516 -0.57429 Alpha occ. eigenvalues -- -0.56780 -0.55247 -0.54313 -0.51915 -0.51755 Alpha occ. eigenvalues -- -0.51074 -0.50425 -0.48865 -0.46485 -0.45274 Alpha occ. eigenvalues -- -0.44940 -0.43644 -0.41963 -0.41162 -0.40380 Alpha occ. eigenvalues -- -0.39588 -0.37271 -0.34685 -0.32220 Alpha virt. eigenvalues -- -0.16520 -0.10571 -0.05863 -0.03494 -0.01812 Alpha virt. eigenvalues -- -0.01193 -0.00702 -0.00346 0.00230 0.00867 Alpha virt. eigenvalues -- 0.01305 0.02147 0.02599 0.02885 0.03347 Alpha virt. eigenvalues -- 0.04052 0.04851 0.05245 0.05965 0.06187 Alpha virt. eigenvalues -- 0.06837 0.07127 0.08182 0.08651 0.09192 Alpha virt. eigenvalues -- 0.09731 0.09982 0.10168 0.10518 0.11070 Alpha virt. eigenvalues -- 0.11114 0.11804 0.12027 0.13077 0.13338 Alpha virt. eigenvalues -- 0.14002 0.14772 0.15289 0.15804 0.16160 Alpha virt. eigenvalues -- 0.16535 0.16883 0.17433 0.17698 0.17946 Alpha virt. eigenvalues -- 0.18251 0.18751 0.19200 0.19441 0.19978 Alpha virt. eigenvalues -- 0.20376 0.20738 0.21278 0.21954 0.22518 Alpha virt. eigenvalues -- 0.23025 0.23608 0.23702 0.24554 0.24694 Alpha virt. eigenvalues -- 0.24952 0.25046 0.26053 0.27723 0.27960 Alpha virt. eigenvalues -- 0.28567 0.28838 0.29495 0.30301 0.31615 Alpha virt. eigenvalues -- 0.32470 0.33749 0.34958 0.36531 0.36621 Alpha virt. eigenvalues -- 0.38830 0.39166 0.41108 0.42270 0.43708 Alpha virt. eigenvalues -- 0.44558 0.45363 0.45780 0.45916 0.46433 Alpha virt. eigenvalues -- 0.47169 0.47521 0.48341 0.49532 0.50577 Alpha virt. eigenvalues -- 0.51274 0.51571 0.52077 0.52699 0.53849 Alpha virt. eigenvalues -- 0.54203 0.55160 0.56575 0.56643 0.58216 Alpha virt. eigenvalues -- 0.59220 0.59794 0.59956 0.60742 0.61442 Alpha virt. eigenvalues -- 0.61890 0.62215 0.63052 0.63594 0.64231 Alpha virt. eigenvalues -- 0.64635 0.66256 0.67564 0.68057 0.68364 Alpha virt. eigenvalues -- 0.69205 0.69331 0.69976 0.70520 0.71237 Alpha virt. eigenvalues -- 0.74100 0.74600 0.75158 0.75385 0.75975 Alpha virt. eigenvalues -- 0.77104 0.77922 0.79877 0.80459 0.82002 Alpha virt. eigenvalues -- 0.83835 0.84674 0.85347 0.87925 0.89013 Alpha virt. eigenvalues -- 0.90898 0.91832 0.92654 0.92801 0.97229 Alpha virt. eigenvalues -- 0.97872 0.99370 1.00528 1.01023 1.03936 Alpha virt. eigenvalues -- 1.05017 1.06576 1.07771 1.08198 1.09722 Alpha virt. eigenvalues -- 1.10764 1.13406 1.14028 1.14579 1.16155 Alpha virt. eigenvalues -- 1.16554 1.17293 1.19016 1.20250 1.22042 Alpha virt. eigenvalues -- 1.22236 1.23477 1.24393 1.26068 1.28062 Alpha virt. eigenvalues -- 1.28781 1.29540 1.30431 1.31236 1.31551 Alpha virt. eigenvalues -- 1.34338 1.35342 1.37803 1.38460 1.39109 Alpha virt. eigenvalues -- 1.40059 1.42946 1.43951 1.46302 1.47857 Alpha virt. eigenvalues -- 1.50566 1.51658 1.52659 1.58530 1.59121 Alpha virt. eigenvalues -- 1.59411 1.60029 1.62554 1.64125 1.68078 Alpha virt. eigenvalues -- 1.70415 1.70804 1.71784 1.72824 1.74071 Alpha virt. eigenvalues -- 1.75672 1.77873 1.78428 1.82332 1.85545 Alpha virt. eigenvalues -- 1.86888 1.89398 1.92001 1.93463 1.99018 Alpha virt. eigenvalues -- 1.99894 2.01359 2.07198 2.11066 2.11585 Alpha virt. eigenvalues -- 2.12648 2.13606 2.13787 2.16681 2.17296 Alpha virt. eigenvalues -- 2.20628 2.23757 2.26901 2.27838 2.27906 Alpha virt. eigenvalues -- 2.29192 2.31079 2.32422 2.32655 2.33747 Alpha virt. eigenvalues -- 2.34182 2.41488 2.41955 2.44007 2.45511 Alpha virt. eigenvalues -- 2.46353 2.52770 2.55880 2.57467 2.58227 Alpha virt. eigenvalues -- 2.59230 2.60134 2.63280 2.65481 2.69674 Alpha virt. eigenvalues -- 2.70517 2.71404 2.73334 2.74431 2.76360 Alpha virt. eigenvalues -- 2.76668 2.78154 2.80607 2.83472 2.84971 Alpha virt. eigenvalues -- 2.86714 2.88349 2.90630 2.93693 2.95963 Alpha virt. eigenvalues -- 2.98920 2.99865 3.01649 3.04675 3.06969 Alpha virt. eigenvalues -- 3.09289 3.09778 3.11663 3.14558 3.18628 Alpha virt. eigenvalues -- 3.19677 3.20756 3.22034 3.22646 3.24752 Alpha virt. eigenvalues -- 3.26857 3.28163 3.29068 3.29532 3.30350 Alpha virt. eigenvalues -- 3.31958 3.33773 3.34191 3.35151 3.37645 Alpha virt. eigenvalues -- 3.39053 3.39772 3.41951 3.43429 3.45234 Alpha virt. eigenvalues -- 3.46191 3.47829 3.48894 3.50370 3.51710 Alpha virt. eigenvalues -- 3.52751 3.53900 3.55729 3.57444 3.58202 Alpha virt. eigenvalues -- 3.58860 3.60143 3.60665 3.64191 3.66921 Alpha virt. eigenvalues -- 3.70204 3.71342 3.72644 3.74367 3.75531 Alpha virt. eigenvalues -- 3.76696 3.79580 3.81770 3.86207 3.86764 Alpha virt. eigenvalues -- 3.88657 3.92299 3.95090 3.97481 4.01276 Alpha virt. eigenvalues -- 4.06224 4.12981 4.16993 4.18783 4.20765 Alpha virt. eigenvalues -- 4.21833 4.22526 4.29255 4.34663 4.44914 Alpha virt. eigenvalues -- 4.52005 4.54531 4.61812 4.80264 4.95981 Alpha virt. eigenvalues -- 5.03346 5.07096 5.27117 5.38746 5.88987 Alpha virt. eigenvalues -- 6.00932 6.76248 6.79159 6.89016 6.95528 Alpha virt. eigenvalues -- 6.98131 7.01315 7.16166 7.19414 7.34452 Alpha virt. eigenvalues -- 7.44444 23.68556 23.85692 23.87391 23.89589 Alpha virt. eigenvalues -- 23.94316 23.94435 23.99796 24.02967 24.05645 Alpha virt. eigenvalues -- 24.20644 49.96097 49.97205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.978783 -0.491496 0.747533 -1.080649 1.560610 -1.850455 2 C -0.491496 7.716952 -0.675082 -0.197743 -1.122317 0.934277 3 C 0.747533 -0.675082 6.391038 -0.388048 0.668033 -1.276563 4 C -1.080649 -0.197743 -0.388048 6.781771 -0.758858 1.043324 5 C 1.560610 -1.122317 0.668033 -0.758858 7.838469 -2.105739 6 C -1.850455 0.934277 -1.276563 1.043324 -2.105739 8.590239 7 H -0.061002 0.017740 -0.007749 0.013233 -0.052620 0.466433 8 H 0.011744 -0.008093 0.003590 -0.068195 0.427527 -0.008246 9 H -0.004802 0.005572 -0.101317 0.472080 -0.033695 0.027296 10 O -0.009126 -0.583177 0.488745 0.107386 0.019582 -0.007736 11 C 0.020478 0.120251 -0.066786 -0.153114 -0.086321 0.015359 12 H 0.000428 -0.008573 0.008909 0.003955 0.005150 -0.000674 13 H -0.002634 0.005704 -0.028266 0.016519 0.002350 0.001167 14 H -0.000642 0.008242 -0.022294 -0.001259 0.006428 0.001022 15 H -0.068230 0.474042 -0.077384 0.013975 -0.000652 0.012928 16 C 0.256592 -0.024323 0.090232 0.001282 0.325826 -0.699339 17 O -0.008490 -0.049782 0.019089 -0.010766 -0.036820 0.084912 18 C -0.039695 -0.019103 -0.017051 -0.027213 -0.074981 0.332217 19 C -0.036852 0.010715 -0.006957 0.011709 -0.035446 -0.074573 20 H 0.002048 0.000102 -0.000018 -0.000253 -0.001746 -0.000804 21 H -0.002307 -0.000445 0.000009 0.000064 0.002803 -0.000936 22 H 0.000140 0.000103 0.000002 0.000068 -0.000041 0.003328 23 H -0.029368 0.005739 -0.001787 0.002140 0.000116 0.022268 24 H 0.001856 0.001061 -0.000817 0.004055 -0.022357 0.015108 25 H 0.416897 -0.058194 0.010450 -0.002168 0.008086 -0.014165 7 8 9 10 11 12 1 C -0.061002 0.011744 -0.004802 -0.009126 0.020478 0.000428 2 C 0.017740 -0.008093 0.005572 -0.583177 0.120251 -0.008573 3 C -0.007749 0.003590 -0.101317 0.488745 -0.066786 0.008909 4 C 0.013233 -0.068195 0.472080 0.107386 -0.153114 0.003955 5 C -0.052620 0.427527 -0.033695 0.019582 -0.086321 0.005150 6 C 0.466433 -0.008246 0.027296 -0.007736 0.015359 -0.000674 7 H 0.506066 -0.004590 -0.000283 0.000084 -0.000091 -0.000000 8 H -0.004590 0.500951 -0.006135 -0.000332 0.000128 -0.000002 9 H -0.000283 -0.006135 0.508041 -0.004563 -0.000570 0.000284 10 O 0.000084 -0.000332 -0.004563 8.214673 0.184592 -0.037114 11 C -0.000091 0.000128 -0.000570 0.184592 4.921588 0.403602 12 H -0.000000 -0.000002 0.000284 -0.037114 0.403602 0.485585 13 H 0.000005 0.000045 -0.001867 -0.025156 0.409259 -0.019012 14 H -0.000005 0.000021 -0.000429 -0.022861 0.407872 -0.020185 15 H -0.000236 0.000063 -0.000209 0.010719 -0.001128 -0.000012 16 C -0.030164 -0.002051 -0.004933 -0.000856 0.000823 -0.000082 17 O 0.000736 -0.001623 0.000758 -0.000573 0.000674 0.000004 18 C -0.006775 -0.004128 0.000284 0.000587 0.000055 -0.000003 19 C 0.001364 -0.000419 -0.000028 -0.000004 -0.000042 -0.000001 20 H 0.000036 0.000017 -0.000000 0.000000 0.000001 -0.000000 21 H 0.000027 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000081 -0.000001 0.000000 -0.000000 -0.000000 0.000000 23 H -0.000349 -0.000011 0.000001 -0.000002 -0.000001 0.000000 24 H -0.000049 0.000607 -0.000007 -0.000002 -0.000000 -0.000000 25 H -0.004344 -0.000233 0.000064 -0.000622 0.000018 -0.000000 13 14 15 16 17 18 1 C -0.002634 -0.000642 -0.068230 0.256592 -0.008490 -0.039695 2 C 0.005704 0.008242 0.474042 -0.024323 -0.049782 -0.019103 3 C -0.028266 -0.022294 -0.077384 0.090232 0.019089 -0.017051 4 C 0.016519 -0.001259 0.013975 0.001282 -0.010766 -0.027213 5 C 0.002350 0.006428 -0.000652 0.325826 -0.036820 -0.074981 6 C 0.001167 0.001022 0.012928 -0.699339 0.084912 0.332217 7 H 0.000005 -0.000005 -0.000236 -0.030164 0.000736 -0.006775 8 H 0.000045 0.000021 0.000063 -0.002051 -0.001623 -0.004128 9 H -0.001867 -0.000429 -0.000209 -0.004933 0.000758 0.000284 10 O -0.025156 -0.022861 0.010719 -0.000856 -0.000573 0.000587 11 C 0.409259 0.407872 -0.001128 0.000823 0.000674 0.000055 12 H -0.019012 -0.020185 -0.000012 -0.000082 0.000004 -0.000003 13 H 0.491417 -0.031987 0.000060 -0.000364 0.000133 -0.000099 14 H -0.031987 0.495097 0.000080 0.000289 -0.000035 0.000037 15 H 0.000060 0.000080 0.499630 -0.003657 0.000586 0.000435 16 C -0.000364 0.000289 -0.003657 5.662819 0.339993 -0.405143 17 O 0.000133 -0.000035 0.000586 0.339993 8.028141 0.047185 18 C -0.000099 0.000037 0.000435 -0.405143 0.047185 5.571335 19 C 0.000004 0.000000 -0.000020 0.070330 -0.015710 0.104272 20 H -0.000000 0.000000 -0.000000 -0.005090 0.000133 -0.049575 21 H 0.000000 -0.000000 -0.000000 -0.004135 -0.000292 -0.049948 22 H 0.000000 -0.000000 0.000000 0.016236 0.000592 -0.019991 23 H -0.000000 0.000000 -0.000007 -0.025941 -0.002872 0.399332 24 H -0.000000 0.000000 0.000000 -0.025670 -0.003159 0.400008 25 H -0.000002 -0.000001 -0.005850 -0.002868 -0.000853 -0.005018 19 20 21 22 23 24 1 C -0.036852 0.002048 -0.002307 0.000140 -0.029368 0.001856 2 C 0.010715 0.000102 -0.000445 0.000103 0.005739 0.001061 3 C -0.006957 -0.000018 0.000009 0.000002 -0.001787 -0.000817 4 C 0.011709 -0.000253 0.000064 0.000068 0.002140 0.004055 5 C -0.035446 -0.001746 0.002803 -0.000041 0.000116 -0.022357 6 C -0.074573 -0.000804 -0.000936 0.003328 0.022268 0.015108 7 H 0.001364 0.000036 0.000027 -0.000081 -0.000349 -0.000049 8 H -0.000419 0.000017 0.000003 -0.000001 -0.000011 0.000607 9 H -0.000028 -0.000000 -0.000000 0.000000 0.000001 -0.000007 10 O -0.000004 0.000000 -0.000000 -0.000000 -0.000002 -0.000002 11 C -0.000042 0.000001 -0.000000 -0.000000 -0.000001 -0.000000 12 H -0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H -0.000020 -0.000000 -0.000000 0.000000 -0.000007 0.000000 16 C 0.070330 -0.005090 -0.004135 0.016236 -0.025941 -0.025670 17 O -0.015710 0.000133 -0.000292 0.000592 -0.002872 -0.003159 18 C 0.104272 -0.049575 -0.049948 -0.019991 0.399332 0.400008 19 C 5.319279 0.428491 0.428970 0.377082 -0.023968 -0.024644 20 H 0.428491 0.535317 -0.028181 -0.025016 0.006351 -0.005463 21 H 0.428970 -0.028181 0.534519 -0.025007 -0.005772 0.006302 22 H 0.377082 -0.025016 -0.025007 0.540679 -0.004371 -0.004524 23 H -0.023968 0.006351 -0.005772 -0.004371 0.529304 -0.033441 24 H -0.024644 -0.005463 0.006302 -0.004524 -0.033441 0.529546 25 H -0.000435 0.000004 0.000018 -0.000001 0.000931 -0.000012 25 1 C 0.416897 2 C -0.058194 3 C 0.010450 4 C -0.002168 5 C 0.008086 6 C -0.014165 7 H -0.004344 8 H -0.000233 9 H 0.000064 10 O -0.000622 11 C 0.000018 12 H -0.000000 13 H -0.000002 14 H -0.000001 15 H -0.005850 16 C -0.002868 17 O -0.000853 18 C -0.005018 19 C -0.000435 20 H 0.000004 21 H 0.000018 22 H -0.000001 23 H 0.000931 24 H -0.000012 25 H 0.501554 Mulliken charges: 1 1 C -0.311359 2 C -0.062173 3 C 0.242488 4 C 0.216705 5 C -0.533386 6 C 0.489351 7 H 0.162612 8 H 0.159362 9 H 0.144457 10 O -0.334243 11 C -0.176646 12 H 0.177737 13 H 0.182724 14 H 0.180610 15 H 0.144865 16 C 0.470196 17 O -0.391963 18 C -0.137023 19 C -0.533117 20 H 0.143646 21 H 0.144308 22 H 0.140802 23 H 0.161706 24 H 0.161599 25 H 0.156743 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154616 2 C 0.082693 3 C 0.242488 4 C 0.361161 5 C -0.374024 6 C 0.651963 10 O -0.334243 11 C 0.364424 16 C 0.470196 17 O -0.391963 18 C 0.186282 19 C -0.104360 APT charges: 1 1 C 0.284593 2 C -0.430569 3 C 1.397357 4 C -0.461817 5 C 0.345515 6 C -0.670492 7 H 0.159314 8 H 0.083150 9 H 0.104815 10 O -1.181714 11 C 0.575845 12 H 0.042535 13 H 0.012431 14 H 0.005424 15 H 0.106957 16 C 1.233730 17 O -0.708313 18 C -0.036458 19 C 0.029708 20 H 0.005640 21 H 0.004750 22 H -0.014100 23 H 0.013438 24 H 0.013975 25 H 0.084286 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.368879 2 C -0.323612 3 C 1.397357 4 C -0.357002 5 C 0.428665 6 C -0.511177 10 O -1.181714 11 C 0.636235 16 C 1.233730 17 O -0.708313 18 C -0.009044 19 C 0.025998 Electronic spatial extent (au): = 2632.5885 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4258 Y= 0.6732 Z= -3.6955 Tot= 4.4715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1985 YY= -59.5808 ZZ= -66.5031 XY= -9.9094 XZ= 5.4228 YZ= 4.3514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.8956 YY= -8.4866 ZZ= -15.4090 XY= -9.9094 XZ= 5.4228 YZ= 4.3514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.7640 YYY= 6.3622 ZZZ= -4.5720 XYY= 11.3062 XXY= -28.6898 XXZ= 1.6542 XZZ= 3.9859 YZZ= -3.0232 YYZ= 1.4380 XYZ= -0.4944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2054.2061 YYYY= -354.8795 ZZZZ= -301.4250 XXXY= -124.7348 XXXZ= 55.3082 YYYX= -15.6404 YYYZ= 14.3468 ZZZX= 18.6953 ZZZY= 10.6574 XXYY= -476.9834 XXZZ= -485.2869 YYZZ= -109.1659 XXYZ= -2.9751 YYXZ= 12.1906 ZZXY= -9.1137 N-N= 6.834561319348D+02 E-N=-2.608581549928D+03 KE= 5.369977346809D+02 Exact polarizability: 226.441 -7.342 124.612 10.877 4.143 116.332 Approx polarizability: 266.689 -8.746 162.732 23.917 3.024 160.165 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 --- -32.4714 -22.4077 -13.4532 -0.0003 0.0006 0.0006 Low frequencies --- 25.4558 35.9445 116.5351 Diagonal vibrational polarizability: 377.7031286 188.9897605 139.8820023 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 -- 11.4754 33.1045 116.1593 Red. masses -- 4.7766 4.7243 2.3161 Frc consts -- 0.0004 0.0031 0.0184 IR Inten -- 1.9806 6.4078 4.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.07 -0.02 -0.10 0.09 -0.02 -0.03 0.03 2 6 0.09 0.01 0.00 0.01 -0.04 0.05 -0.05 -0.07 0.10 3 6 0.05 -0.01 -0.02 0.06 0.01 0.01 -0.02 -0.03 0.04 4 6 -0.04 -0.03 0.05 0.06 -0.04 0.06 0.01 0.01 -0.03 5 6 -0.06 -0.01 0.11 0.03 -0.10 0.11 0.02 0.02 -0.05 6 6 -0.00 0.04 0.11 0.01 -0.11 0.08 0.00 -0.00 -0.03 7 1 0.02 0.06 0.10 0.08 -0.10 0.03 0.01 0.02 -0.02 8 1 -0.11 -0.03 0.15 0.04 -0.14 0.14 0.04 0.05 -0.09 9 1 -0.08 -0.06 0.05 0.08 -0.02 0.05 0.03 0.04 -0.07 10 8 0.09 -0.01 -0.10 0.11 0.10 -0.08 -0.03 -0.04 0.06 11 6 0.05 -0.03 -0.12 0.16 0.15 -0.12 0.04 0.05 -0.10 12 1 0.10 -0.02 -0.19 0.21 0.23 -0.21 0.01 -0.01 -0.04 13 1 0.06 -0.01 -0.05 0.26 0.13 -0.02 0.09 -0.04 -0.27 14 1 -0.02 -0.08 -0.14 0.06 0.12 -0.14 0.07 0.24 -0.10 15 1 0.13 0.01 -0.03 -0.01 -0.01 0.03 -0.08 -0.10 0.16 16 6 -0.05 0.09 0.08 -0.08 -0.07 -0.01 0.01 -0.00 -0.02 17 8 -0.10 0.22 0.18 -0.17 -0.16 -0.04 0.01 0.12 0.06 18 6 -0.02 -0.06 -0.08 -0.05 0.08 -0.04 0.02 -0.14 -0.10 19 6 -0.07 -0.20 -0.23 -0.13 0.22 -0.05 0.01 0.10 0.05 20 1 0.04 -0.19 -0.26 -0.26 0.20 -0.03 0.02 0.12 0.35 21 1 -0.24 -0.23 -0.21 -0.10 0.22 -0.06 -0.01 0.38 -0.07 22 1 -0.04 -0.30 -0.35 -0.11 0.33 -0.07 0.01 -0.02 -0.02 23 1 -0.12 -0.06 -0.05 0.07 0.09 -0.07 -0.00 -0.17 -0.39 24 1 0.14 -0.02 -0.11 -0.07 0.07 -0.04 0.05 -0.42 0.01 25 1 0.09 0.04 0.09 -0.05 -0.12 0.12 -0.04 -0.05 0.05 4 5 6 A A A Frequencies -- 128.4846 139.2614 183.7364 Red. masses -- 1.2688 2.0315 2.9637 Frc consts -- 0.0123 0.0232 0.0589 IR Inten -- 1.1529 0.9443 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.08 0.04 0.08 0.01 2 6 0.03 0.03 -0.04 0.04 0.04 -0.02 0.04 0.06 0.00 3 6 0.03 0.03 -0.04 0.04 0.05 -0.06 -0.01 0.00 0.06 4 6 0.03 0.03 -0.04 0.02 0.07 -0.06 -0.11 -0.08 0.21 5 6 0.01 -0.00 0.01 0.00 0.06 -0.01 -0.06 0.01 0.11 6 6 -0.01 -0.02 0.04 -0.01 0.02 0.06 0.00 0.10 0.01 7 1 -0.00 -0.02 0.04 -0.01 0.06 0.08 0.05 0.12 -0.01 8 1 0.00 -0.01 0.02 -0.01 0.07 -0.03 -0.08 -0.01 0.15 9 1 0.05 0.06 -0.08 0.02 0.08 -0.10 -0.18 -0.16 0.31 10 8 0.02 0.02 -0.02 0.05 0.03 -0.08 0.04 0.02 -0.05 11 6 -0.02 -0.03 0.04 -0.07 -0.10 0.10 -0.02 -0.03 -0.07 12 1 -0.27 -0.32 0.47 0.06 0.04 -0.12 -0.08 -0.16 0.05 13 1 -0.26 -0.07 -0.46 -0.09 0.05 0.49 -0.12 -0.03 -0.23 14 1 0.42 0.26 0.14 -0.26 -0.47 0.07 0.08 0.08 -0.05 15 1 0.03 0.04 -0.06 0.05 0.04 -0.02 0.09 0.08 -0.06 16 6 -0.01 -0.02 0.02 -0.01 -0.04 0.01 -0.01 0.03 -0.08 17 8 -0.03 -0.02 0.03 -0.02 -0.04 0.01 -0.00 -0.09 -0.15 18 6 -0.01 -0.02 0.00 0.00 -0.11 -0.05 -0.02 -0.05 -0.07 19 6 -0.03 0.02 -0.01 -0.03 0.05 0.02 0.08 -0.02 0.06 20 1 -0.05 0.02 0.02 -0.01 0.07 0.23 0.30 0.03 0.34 21 1 -0.05 0.04 -0.01 -0.07 0.24 -0.06 -0.03 0.26 -0.05 22 1 -0.02 0.02 -0.03 -0.01 -0.04 -0.06 0.04 -0.32 -0.01 23 1 0.00 -0.02 -0.03 -0.00 -0.13 -0.24 -0.09 -0.07 -0.20 24 1 0.01 -0.04 0.01 0.04 -0.28 0.01 -0.01 -0.19 -0.01 25 1 -0.01 -0.02 0.04 -0.02 -0.03 0.15 0.08 0.12 -0.04 7 8 9 A A A Frequencies -- 199.1519 219.8232 234.3655 Red. masses -- 3.5823 1.3632 3.5134 Frc consts -- 0.0837 0.0388 0.1137 IR Inten -- 18.5295 1.7451 10.0637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 -0.02 -0.01 0.03 0.07 0.06 -0.07 2 6 -0.01 0.08 -0.04 -0.02 -0.00 0.04 0.10 0.13 -0.12 3 6 -0.05 0.03 0.03 -0.01 0.01 0.02 0.06 0.06 0.02 4 6 -0.04 0.01 0.07 -0.02 -0.02 0.06 0.09 0.09 -0.03 5 6 -0.02 0.01 0.03 -0.00 -0.00 0.01 0.05 0.00 0.06 6 6 0.00 0.01 0.02 0.00 0.01 -0.01 0.01 -0.01 0.05 7 1 -0.11 -0.07 0.07 0.02 0.02 -0.02 0.05 -0.03 0.01 8 1 -0.03 -0.01 0.05 0.01 -0.00 0.01 0.04 -0.05 0.12 9 1 -0.05 -0.01 0.11 -0.02 -0.03 0.08 0.10 0.10 -0.04 10 8 -0.06 -0.01 0.05 0.03 0.04 -0.06 -0.04 -0.11 0.20 11 6 -0.11 -0.01 -0.12 -0.05 -0.03 -0.01 -0.02 -0.04 -0.12 12 1 -0.03 -0.08 -0.21 -0.06 -0.09 0.02 0.12 -0.05 -0.30 13 1 -0.09 -0.03 -0.14 -0.13 0.01 -0.03 0.10 -0.10 -0.10 14 1 -0.22 0.06 -0.16 -0.00 -0.06 0.00 -0.27 0.10 -0.19 15 1 0.01 0.12 -0.10 -0.04 -0.01 0.06 0.13 0.21 -0.23 16 6 0.10 -0.09 0.13 0.01 -0.02 -0.03 -0.07 -0.01 -0.03 17 8 0.16 -0.12 0.08 0.02 0.04 0.00 -0.14 -0.03 -0.01 18 6 0.15 -0.05 0.03 0.02 -0.06 -0.05 -0.08 -0.07 -0.04 19 6 -0.10 0.10 -0.16 0.03 0.01 0.01 -0.01 -0.04 0.07 20 1 -0.29 0.08 -0.13 -0.33 -0.06 -0.36 -0.16 -0.07 -0.10 21 1 -0.24 0.10 -0.15 0.44 -0.32 0.12 0.27 -0.18 0.12 22 1 0.01 0.25 -0.36 0.00 0.49 0.32 -0.05 0.18 0.30 23 1 0.26 -0.04 -0.03 0.03 -0.06 -0.09 -0.12 -0.08 -0.11 24 1 0.26 -0.07 0.03 -0.00 -0.10 -0.03 -0.10 -0.15 -0.01 25 1 -0.00 0.09 -0.15 -0.03 -0.02 0.04 0.09 0.09 -0.15 10 11 12 A A A Frequencies -- 244.5907 306.0651 365.2155 Red. masses -- 2.7525 4.1461 5.4082 Frc consts -- 0.0970 0.2288 0.4250 IR Inten -- 0.8372 61.5860 40.4853 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.01 -0.05 -0.02 0.12 -0.04 -0.06 0.15 2 6 0.08 -0.02 -0.08 0.00 0.03 -0.07 0.02 0.03 -0.02 3 6 -0.01 -0.09 -0.05 -0.06 -0.01 -0.10 0.04 0.05 -0.08 4 6 -0.10 -0.06 -0.03 -0.04 -0.02 -0.10 0.05 0.04 -0.08 5 6 -0.10 0.08 -0.03 -0.10 -0.08 0.07 -0.07 -0.15 0.20 6 6 -0.03 0.11 0.03 -0.04 -0.06 0.15 -0.06 -0.06 0.11 7 1 -0.08 0.15 0.08 0.00 -0.02 0.14 0.20 0.03 -0.06 8 1 -0.16 0.13 -0.05 -0.22 -0.11 0.17 -0.18 -0.32 0.44 9 1 -0.18 -0.12 -0.02 -0.04 -0.01 -0.11 0.05 0.04 -0.08 10 8 -0.04 -0.06 0.01 -0.14 -0.03 0.02 -0.05 -0.04 0.06 11 6 0.18 0.09 0.12 -0.03 0.07 0.02 -0.00 -0.00 -0.00 12 1 0.08 0.28 0.20 -0.05 0.17 0.02 0.01 0.03 -0.03 13 1 0.33 0.00 0.10 0.07 0.02 0.02 0.04 -0.03 0.00 14 1 0.30 0.12 0.15 -0.03 0.10 0.02 -0.05 0.04 -0.01 15 1 0.17 -0.04 -0.13 0.08 0.01 -0.11 0.02 0.01 0.00 16 6 -0.01 -0.01 0.03 0.08 0.02 -0.01 0.03 0.11 -0.14 17 8 0.03 -0.04 -0.01 -0.08 -0.04 0.04 0.30 0.12 -0.20 18 6 -0.01 -0.09 -0.01 0.16 0.07 -0.11 -0.08 -0.02 0.03 19 6 -0.07 0.02 -0.00 0.29 0.05 -0.06 -0.14 -0.01 -0.01 20 1 -0.30 -0.02 -0.12 0.38 0.06 -0.07 -0.22 -0.02 -0.02 21 1 0.07 -0.10 0.04 0.41 0.04 -0.06 -0.20 -0.02 0.01 22 1 -0.06 0.27 0.08 0.22 -0.02 0.09 -0.11 0.05 -0.07 23 1 -0.02 -0.10 -0.12 0.17 0.07 -0.12 -0.14 -0.03 -0.02 24 1 0.03 -0.18 0.03 0.19 0.06 -0.11 -0.11 -0.04 0.04 25 1 0.13 0.10 0.03 -0.09 -0.07 0.20 -0.10 -0.14 0.29 13 14 15 A A A Frequencies -- 399.4775 459.7695 536.1446 Red. masses -- 2.9397 4.4035 2.1859 Frc consts -- 0.2764 0.5484 0.3702 IR Inten -- 1.7175 6.8434 1.4052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.17 -0.17 -0.03 -0.04 -0.05 -0.08 0.00 2 6 0.08 0.09 -0.17 -0.12 0.12 -0.03 -0.02 -0.01 -0.06 3 6 0.00 -0.01 0.00 0.03 0.10 0.07 0.03 0.01 0.01 4 6 -0.04 -0.10 0.13 -0.07 0.17 0.08 -0.00 -0.01 0.03 5 6 0.08 0.07 -0.14 -0.06 0.04 0.02 0.02 0.01 -0.04 6 6 0.01 -0.05 0.00 -0.16 -0.05 -0.03 -0.03 -0.03 -0.03 7 1 0.03 0.10 0.06 -0.19 -0.10 -0.03 -0.06 -0.02 -0.01 8 1 0.19 0.23 -0.38 0.06 -0.04 0.04 0.10 0.05 -0.14 9 1 -0.07 -0.15 0.21 -0.05 0.18 0.10 0.00 0.00 0.01 10 8 -0.02 0.01 0.04 0.09 -0.15 -0.03 0.03 0.01 0.03 11 6 -0.03 0.02 -0.02 0.25 -0.18 0.01 0.01 -0.02 -0.01 12 1 -0.00 -0.01 -0.05 0.18 -0.01 0.06 0.03 -0.05 -0.02 13 1 -0.00 -0.00 -0.06 0.32 -0.20 0.05 -0.00 -0.01 -0.01 14 1 -0.07 0.09 -0.04 0.31 -0.18 0.03 -0.02 0.00 -0.01 15 1 0.13 0.16 -0.29 -0.27 0.27 -0.09 -0.09 0.01 -0.03 16 6 0.01 -0.07 -0.07 -0.00 -0.07 -0.03 -0.02 0.22 0.14 17 8 0.02 0.07 0.02 0.03 0.03 0.02 0.01 -0.06 -0.04 18 6 -0.01 0.01 0.01 0.03 0.02 -0.03 0.00 0.06 0.03 19 6 -0.02 0.00 0.01 0.07 0.03 -0.03 0.01 -0.01 -0.02 20 1 0.01 0.01 0.04 0.10 0.04 -0.00 0.05 -0.02 -0.18 21 1 -0.06 0.04 -0.00 0.08 0.06 -0.04 -0.00 -0.16 0.05 22 1 -0.01 -0.04 -0.03 0.05 -0.02 -0.01 0.01 0.00 0.01 23 1 0.06 0.04 0.17 0.13 0.04 0.10 -0.28 -0.04 -0.52 24 1 -0.12 0.17 -0.04 -0.03 0.14 -0.07 0.32 -0.47 0.20 25 1 -0.17 -0.25 0.42 -0.22 -0.06 -0.05 -0.11 -0.15 0.15 16 17 18 A A A Frequencies -- 550.9219 566.2458 596.4753 Red. masses -- 2.4362 4.4433 6.6193 Frc consts -- 0.4356 0.8394 1.3875 IR Inten -- 145.3551 21.0363 8.5152 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.02 0.07 0.06 0.26 -0.26 -0.03 2 6 0.00 0.04 0.02 0.00 0.21 0.12 0.23 0.09 0.17 3 6 -0.12 -0.09 0.17 -0.13 0.12 -0.08 0.01 0.12 0.08 4 6 0.01 -0.00 -0.01 0.02 -0.01 0.04 -0.26 0.19 -0.01 5 6 0.04 -0.01 -0.03 0.10 -0.12 -0.07 -0.24 -0.17 -0.20 6 6 -0.05 -0.12 0.18 0.21 -0.01 -0.06 -0.01 -0.12 -0.08 7 1 0.09 -0.06 0.10 0.23 0.01 -0.07 -0.05 0.21 0.12 8 1 0.17 0.24 -0.36 0.06 -0.16 0.00 -0.13 -0.29 -0.14 9 1 0.23 0.28 -0.32 0.17 -0.02 0.35 -0.16 0.23 0.09 10 8 -0.02 0.00 -0.09 -0.17 -0.15 -0.15 0.03 0.04 0.05 11 6 0.01 0.00 -0.00 0.05 -0.02 0.01 -0.03 0.06 0.02 12 1 -0.03 0.07 0.03 -0.09 0.29 0.11 -0.00 -0.00 -0.01 13 1 0.01 0.01 0.02 0.24 -0.11 0.06 -0.06 0.07 0.01 14 1 0.06 -0.05 0.02 0.22 -0.07 0.05 -0.06 0.06 0.01 15 1 0.18 0.22 -0.33 -0.00 0.08 0.27 0.09 0.21 0.13 16 6 0.01 0.05 -0.03 0.05 0.06 0.01 -0.01 -0.01 0.00 17 8 0.04 0.02 -0.04 -0.07 -0.02 0.00 0.01 -0.00 -0.00 18 6 -0.02 0.01 -0.01 0.02 -0.01 0.06 -0.00 0.01 -0.01 19 6 -0.01 0.00 -0.00 -0.05 -0.03 0.03 0.01 0.01 -0.01 20 1 0.00 0.00 -0.01 -0.11 -0.04 -0.02 0.02 0.01 -0.01 21 1 0.00 -0.01 0.00 -0.14 -0.08 0.06 0.02 0.01 -0.01 22 1 -0.02 -0.01 0.02 -0.01 0.03 -0.06 0.00 -0.00 0.01 23 1 -0.07 -0.00 -0.07 -0.09 -0.04 -0.10 -0.00 0.01 -0.00 24 1 -0.01 -0.04 0.01 0.06 -0.15 0.11 0.00 0.01 -0.01 25 1 0.12 0.18 -0.38 -0.21 -0.08 0.09 0.20 -0.26 -0.16 19 20 21 A A A Frequencies -- 682.4931 779.6496 785.9005 Red. masses -- 3.8635 4.5476 3.6524 Frc consts -- 1.0603 1.6286 1.3291 IR Inten -- 206.6755 49.8708 70.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.04 -0.21 0.02 -0.12 0.03 0.15 2 6 -0.02 -0.02 -0.02 0.07 -0.11 -0.10 -0.03 0.08 -0.03 3 6 0.02 -0.03 0.04 -0.07 -0.08 0.10 -0.09 -0.10 0.16 4 6 -0.03 0.01 -0.02 0.06 0.21 0.07 0.01 -0.01 -0.16 5 6 -0.03 -0.01 -0.00 0.04 0.12 0.21 -0.09 -0.13 -0.02 6 6 -0.07 0.00 -0.00 0.01 0.08 -0.16 0.17 0.12 -0.15 7 1 0.05 0.07 -0.07 0.08 0.09 -0.21 0.16 0.18 -0.11 8 1 -0.03 -0.02 0.01 0.17 -0.02 0.30 -0.30 -0.20 0.16 9 1 -0.05 0.02 -0.09 0.08 0.27 -0.02 0.05 0.01 -0.16 10 8 0.04 0.04 0.03 -0.08 -0.10 -0.14 0.08 0.08 0.04 11 6 0.01 -0.02 -0.00 -0.10 0.10 0.01 0.06 -0.06 -0.01 12 1 0.04 -0.07 -0.02 -0.18 0.26 0.07 0.10 -0.17 -0.03 13 1 -0.04 0.01 -0.01 0.05 0.03 0.04 -0.05 0.00 -0.02 14 1 -0.03 0.01 -0.01 0.06 0.00 0.05 -0.00 -0.05 -0.02 15 1 -0.02 0.03 -0.08 0.12 0.04 -0.33 0.21 0.30 -0.48 16 6 0.16 0.11 -0.17 -0.05 -0.06 -0.00 -0.03 -0.06 0.02 17 8 -0.20 0.04 -0.07 -0.01 0.01 0.00 0.00 -0.01 0.03 18 6 0.23 -0.12 0.21 0.03 0.02 0.05 -0.01 0.03 0.00 19 6 -0.01 -0.03 0.05 0.03 0.01 0.00 -0.01 0.00 0.01 20 1 -0.38 -0.07 0.05 0.07 0.01 -0.14 0.09 0.01 -0.09 21 1 -0.39 -0.05 0.08 -0.11 -0.11 0.06 -0.03 -0.08 0.05 22 1 0.23 0.26 -0.43 0.06 -0.02 -0.11 -0.02 -0.07 0.01 23 1 0.10 -0.13 0.15 0.11 0.00 -0.15 0.06 0.02 -0.13 24 1 0.07 -0.09 0.20 0.03 -0.16 0.12 0.01 -0.10 0.05 25 1 0.00 0.01 0.02 0.17 -0.14 0.05 -0.14 0.09 -0.10 22 23 24 A A A Frequencies -- 795.0400 813.9339 869.3330 Red. masses -- 1.4513 1.4089 1.9367 Frc consts -- 0.5405 0.5499 0.8623 IR Inten -- 23.6935 3.8532 62.6484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.03 -0.07 0.03 0.03 0.06 -0.04 2 6 0.02 0.02 -0.06 -0.03 -0.04 0.03 0.05 0.03 -0.08 3 6 -0.03 -0.02 0.05 0.00 0.01 -0.00 -0.07 -0.09 0.15 4 6 -0.01 -0.00 0.02 0.04 0.03 -0.03 0.05 0.07 -0.07 5 6 -0.03 -0.05 0.05 0.05 0.04 -0.05 0.03 0.01 -0.06 6 6 0.04 0.03 -0.05 -0.00 0.00 0.01 -0.06 -0.03 0.03 7 1 0.02 -0.05 -0.08 -0.03 0.11 0.10 -0.16 -0.08 0.08 8 1 0.07 0.13 -0.19 -0.06 -0.19 0.24 -0.06 -0.28 0.28 9 1 0.17 0.25 -0.31 -0.14 -0.24 0.37 -0.16 -0.26 0.42 10 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.03 11 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 12 1 0.01 0.01 -0.01 -0.03 0.01 0.02 -0.01 -0.01 0.02 13 1 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 14 1 0.00 -0.00 -0.00 0.02 -0.01 0.01 0.01 -0.00 -0.00 15 1 -0.09 -0.11 0.18 0.09 0.19 -0.35 -0.12 -0.26 0.39 16 6 -0.01 0.09 0.07 0.00 0.09 0.05 0.06 0.01 -0.02 17 8 -0.00 -0.02 -0.01 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 18 6 0.01 -0.07 -0.04 0.00 -0.05 -0.03 -0.02 0.01 -0.02 19 6 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.02 -0.00 0.00 20 1 -0.20 -0.02 0.27 -0.17 -0.02 0.23 0.02 0.00 0.00 21 1 0.18 0.25 -0.14 0.15 0.20 -0.12 0.01 -0.01 0.01 22 1 -0.00 0.13 0.07 -0.00 0.11 0.06 -0.05 -0.04 0.06 23 1 -0.08 -0.04 0.36 -0.13 -0.03 0.26 -0.04 0.01 -0.02 24 1 0.10 0.31 -0.19 0.11 0.23 -0.14 -0.04 0.01 -0.02 25 1 -0.11 -0.16 0.29 0.09 0.10 -0.30 -0.08 -0.13 0.42 25 26 27 A A A Frequencies -- 912.2515 933.6041 978.4550 Red. masses -- 4.4834 2.9556 4.1805 Frc consts -- 2.1983 1.5178 2.3581 IR Inten -- 3.6794 343.8606 41.4817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.08 -0.00 0.09 0.07 0.06 0.01 0.03 2 6 -0.08 -0.07 -0.08 0.02 -0.06 0.04 0.00 -0.17 -0.09 3 6 -0.02 0.01 -0.01 0.05 0.01 -0.02 -0.13 0.06 -0.07 4 6 -0.11 0.08 0.02 0.01 0.00 0.07 -0.02 0.11 0.11 5 6 -0.05 0.12 0.07 0.02 -0.10 -0.04 0.04 -0.05 -0.05 6 6 0.27 -0.03 0.11 -0.18 0.04 -0.12 0.00 0.02 0.03 7 1 0.15 -0.08 0.18 -0.24 0.01 -0.09 0.05 0.17 0.07 8 1 -0.25 0.25 0.06 0.22 -0.24 -0.00 0.16 -0.22 0.06 9 1 -0.20 0.06 -0.10 0.22 0.24 -0.16 0.29 0.32 0.16 10 8 -0.01 0.03 0.02 0.00 -0.04 -0.01 -0.17 0.21 0.05 11 6 0.04 -0.04 -0.01 -0.03 0.04 0.01 0.17 -0.23 -0.06 12 1 0.03 -0.03 -0.00 -0.03 0.05 -0.00 0.08 -0.05 0.00 13 1 0.01 -0.02 -0.00 -0.02 0.03 0.01 0.07 -0.15 0.01 14 1 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.13 -0.13 -0.06 15 1 -0.24 -0.01 -0.04 0.27 0.09 -0.32 0.26 -0.37 -0.07 16 6 0.27 0.03 -0.06 0.22 0.03 -0.03 -0.03 -0.01 0.01 17 8 -0.02 -0.02 0.04 -0.02 -0.05 0.07 0.01 0.00 0.00 18 6 0.00 0.09 -0.14 -0.00 0.05 -0.09 -0.02 -0.02 0.02 19 6 -0.17 -0.06 0.10 -0.12 -0.03 0.03 0.03 0.02 -0.02 20 1 -0.01 -0.04 0.08 0.07 -0.00 0.07 0.01 0.01 -0.04 21 1 -0.05 -0.10 0.11 0.09 -0.04 0.03 -0.01 0.00 -0.01 22 1 -0.27 -0.20 0.28 -0.26 -0.19 0.31 0.05 0.03 -0.07 23 1 -0.02 0.08 -0.15 -0.01 0.06 -0.08 -0.02 -0.01 0.02 24 1 -0.03 0.05 -0.12 0.02 0.05 -0.09 -0.06 -0.02 0.03 25 1 -0.18 -0.22 -0.17 0.17 0.17 0.20 0.28 0.13 0.12 28 29 30 A A A Frequencies -- 991.0939 1007.7806 1016.8760 Red. masses -- 3.9213 1.3815 1.6901 Frc consts -- 2.2694 0.8267 1.0297 IR Inten -- 229.7119 4.9788 34.6174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 0.02 0.04 0.05 -0.05 -0.03 0.03 0.04 2 6 -0.05 -0.17 -0.07 -0.01 -0.03 0.08 0.01 -0.03 -0.05 3 6 0.06 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.01 4 6 -0.08 0.17 0.10 0.00 0.05 -0.06 -0.00 0.06 -0.00 5 6 -0.04 -0.10 -0.12 -0.03 -0.01 0.08 -0.02 -0.06 -0.00 6 6 0.18 -0.05 0.08 0.01 -0.05 -0.03 0.00 -0.02 0.02 7 1 -0.15 -0.26 0.22 0.03 -0.28 -0.17 0.19 0.03 -0.09 8 1 -0.02 -0.19 -0.04 0.14 0.29 -0.32 0.13 0.10 -0.25 9 1 0.10 0.29 0.16 -0.23 -0.25 0.28 -0.05 -0.07 0.27 10 8 0.11 -0.12 -0.00 -0.02 0.03 0.01 0.02 -0.01 0.00 11 6 -0.09 0.12 0.03 0.02 -0.03 -0.00 -0.01 0.02 0.00 12 1 -0.03 0.01 -0.01 0.01 -0.02 0.00 -0.00 -0.01 -0.00 13 1 -0.02 0.07 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 14 1 -0.03 0.03 0.04 0.00 -0.00 -0.01 -0.00 0.01 0.00 15 1 0.20 -0.18 -0.27 0.26 0.19 -0.38 0.00 -0.19 0.15 16 6 -0.04 -0.01 0.00 -0.00 0.00 0.00 -0.10 -0.00 0.01 17 8 0.01 0.02 -0.03 0.00 -0.00 -0.00 -0.01 0.03 -0.04 18 6 -0.05 -0.01 0.02 -0.00 0.00 0.00 0.14 0.00 -0.00 19 6 0.08 0.01 -0.01 0.00 -0.00 -0.00 -0.10 -0.02 0.03 20 1 -0.12 -0.02 -0.04 -0.02 -0.00 0.02 0.12 0.00 0.07 21 1 -0.12 0.03 -0.01 0.01 0.02 -0.01 0.13 -0.06 0.04 22 1 0.19 0.15 -0.24 0.00 0.01 -0.00 -0.22 -0.18 0.28 23 1 -0.19 -0.03 0.05 -0.02 -0.00 0.00 0.45 0.04 -0.08 24 1 -0.16 -0.06 0.05 0.01 0.01 -0.00 0.42 0.08 -0.06 25 1 -0.11 0.10 0.22 -0.11 -0.17 0.41 0.09 0.17 -0.17 31 32 33 A A A Frequencies -- 1035.6201 1058.7283 1095.4747 Red. masses -- 1.5086 1.7170 1.8594 Frc consts -- 0.9533 1.1340 1.3147 IR Inten -- 44.6925 6.5563 193.8108 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.09 0.02 -0.04 -0.07 0.01 0.02 -0.02 2 6 -0.03 -0.01 0.06 -0.06 -0.04 -0.02 -0.03 -0.02 -0.02 3 6 -0.01 0.00 0.01 0.01 0.04 0.03 0.02 -0.00 0.01 4 6 -0.01 -0.05 0.03 0.06 -0.01 -0.02 -0.03 0.02 0.00 5 6 0.03 0.05 -0.06 -0.02 -0.11 -0.00 0.00 0.00 -0.01 6 6 0.01 -0.00 0.04 -0.02 0.13 0.07 0.01 -0.01 0.03 7 1 -0.08 -0.01 0.10 0.02 0.49 0.22 0.45 0.23 -0.19 8 1 -0.20 -0.26 0.39 0.03 0.13 -0.28 -0.02 -0.02 0.02 9 1 0.15 0.16 -0.26 0.18 -0.04 0.27 -0.06 0.01 -0.02 10 8 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.00 11 6 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.00 12 1 0.00 0.00 -0.00 -0.04 0.06 0.01 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.04 -0.02 0.01 -0.01 0.01 -0.00 14 1 0.01 -0.01 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 15 1 0.06 0.22 -0.28 -0.30 0.20 -0.13 -0.09 0.03 -0.03 16 6 -0.09 -0.01 0.01 0.01 0.03 0.02 0.06 -0.01 -0.05 17 8 -0.00 0.03 -0.04 0.00 -0.01 0.01 -0.02 -0.01 0.02 18 6 0.07 -0.01 0.01 -0.01 -0.06 -0.03 -0.07 -0.05 0.17 19 6 -0.05 -0.00 0.01 0.00 0.05 0.02 -0.01 0.05 -0.16 20 1 0.08 0.01 0.01 0.14 0.05 -0.19 0.30 0.10 0.05 21 1 0.06 -0.04 0.02 -0.12 -0.15 0.11 0.46 0.13 -0.21 22 1 -0.10 -0.09 0.12 0.01 -0.11 -0.06 -0.22 -0.11 0.31 23 1 0.26 0.01 -0.03 0.20 -0.01 0.07 -0.13 -0.08 0.05 24 1 0.22 0.04 -0.02 -0.26 0.04 -0.04 0.08 -0.10 0.17 25 1 -0.15 -0.25 0.43 0.04 -0.11 0.20 -0.03 -0.03 0.06 34 35 36 A A A Frequencies -- 1103.6416 1125.1930 1156.7434 Red. masses -- 1.7387 1.2954 1.2658 Frc consts -- 1.2478 0.9663 0.9979 IR Inten -- 9.6051 139.6840 1.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.01 0.03 -0.02 -0.00 -0.00 0.00 2 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 3 6 -0.00 0.02 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 4 6 0.04 -0.01 -0.01 -0.04 0.01 0.01 0.00 0.01 0.00 5 6 -0.02 -0.05 0.01 0.02 0.02 -0.03 0.00 -0.00 0.00 6 6 -0.02 0.06 0.03 -0.05 -0.04 0.02 0.00 0.00 -0.00 7 1 -0.05 0.25 0.16 0.73 0.29 -0.42 -0.03 0.01 0.02 8 1 -0.02 0.07 -0.11 0.03 -0.12 0.10 0.01 -0.01 0.01 9 1 0.13 0.01 0.11 -0.09 0.00 -0.07 0.01 0.01 0.00 10 8 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.02 0.03 -0.05 11 6 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.06 0.11 12 1 -0.02 0.03 0.01 0.02 -0.02 -0.01 0.18 0.08 -0.24 13 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.36 -0.41 -0.26 14 1 0.02 -0.01 0.00 -0.04 0.03 -0.00 -0.35 0.63 0.00 15 1 -0.15 0.09 -0.03 -0.03 0.01 -0.02 0.02 -0.00 -0.01 16 6 -0.02 -0.12 -0.06 -0.02 0.01 0.02 0.00 -0.00 -0.00 17 8 0.01 0.02 0.01 0.02 -0.03 0.05 -0.00 0.00 -0.00 18 6 0.02 0.15 0.02 0.01 0.03 -0.07 0.00 0.00 0.00 19 6 0.01 -0.11 -0.01 0.02 -0.03 0.05 -0.00 0.00 -0.00 20 1 -0.34 -0.12 0.35 -0.17 -0.05 0.02 0.00 0.00 -0.00 21 1 0.09 0.26 -0.16 -0.18 -0.01 0.06 0.00 -0.00 -0.00 22 1 0.06 0.24 0.02 0.11 0.08 -0.14 -0.00 -0.00 0.00 23 1 -0.34 0.07 -0.23 0.02 0.04 -0.04 -0.00 -0.00 0.00 24 1 0.36 -0.13 0.09 -0.07 0.06 -0.07 0.00 -0.00 0.00 25 1 0.06 -0.02 0.11 -0.01 -0.01 0.11 -0.01 -0.00 -0.02 37 38 39 A A A Frequencies -- 1184.8378 1201.9069 1214.5122 Red. masses -- 1.1407 1.2636 1.1683 Frc consts -- 0.9435 1.0755 1.0153 IR Inten -- 6.5869 0.0786 50.9264 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.05 -0.02 0.02 -0.01 0.02 0.02 0.03 2 6 -0.01 -0.02 -0.02 0.01 -0.00 0.01 -0.03 0.00 -0.01 3 6 0.02 0.03 0.03 0.05 -0.00 0.03 0.03 -0.02 0.01 4 6 -0.00 -0.02 -0.01 -0.01 -0.00 -0.01 -0.05 0.02 -0.01 5 6 -0.01 0.01 -0.03 0.00 -0.01 0.01 0.04 -0.03 0.01 6 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.05 0.00 0.00 7 1 0.05 -0.40 -0.22 -0.01 0.18 0.10 -0.12 0.03 0.15 8 1 -0.32 0.12 0.02 0.17 -0.09 -0.01 0.51 -0.26 -0.02 9 1 0.09 0.02 0.05 -0.21 -0.09 -0.18 -0.44 -0.15 -0.33 10 8 0.00 0.02 0.01 0.02 0.04 0.03 -0.04 0.00 -0.02 11 6 -0.04 -0.03 -0.03 -0.09 -0.06 -0.07 0.02 -0.00 0.01 12 1 -0.15 0.25 0.04 -0.34 0.53 0.10 0.03 -0.04 0.01 13 1 0.16 -0.11 0.06 0.34 -0.21 0.15 -0.08 0.05 -0.02 14 1 0.15 0.01 0.02 0.34 -0.01 0.05 -0.08 0.02 -0.02 15 1 -0.38 0.21 -0.02 0.18 -0.11 0.01 -0.37 0.22 -0.02 16 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 21 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 22 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 23 1 0.03 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 24 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.04 -0.01 -0.00 25 1 0.46 0.24 0.19 -0.24 -0.09 -0.10 0.23 0.12 0.12 40 41 42 A A A Frequencies -- 1286.2046 1343.7513 1364.2875 Red. masses -- 1.1651 1.5573 1.5619 Frc consts -- 1.1356 1.6568 1.7128 IR Inten -- 1.6333 26.0953 14.3711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.04 -0.03 -0.04 0.00 0.01 0.00 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.04 0.16 0.08 -0.01 -0.01 -0.01 4 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 -0.00 -0.00 5 6 0.01 -0.00 -0.01 0.05 -0.03 0.01 -0.00 0.01 0.00 6 6 0.00 0.01 0.01 0.01 -0.04 -0.02 0.00 -0.02 -0.01 7 1 -0.03 -0.07 -0.01 -0.03 0.19 0.12 0.01 0.05 0.02 8 1 0.04 -0.03 0.00 -0.27 0.17 -0.01 0.01 -0.01 0.01 9 1 -0.03 -0.01 -0.02 -0.35 -0.19 -0.30 0.02 0.01 0.01 10 8 0.00 -0.00 -0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.03 -0.04 0.01 0.00 -0.01 -0.01 13 1 0.00 -0.00 -0.00 -0.02 0.01 -0.05 0.02 -0.01 0.00 14 1 -0.00 -0.00 -0.00 -0.05 -0.03 -0.00 0.01 -0.01 0.00 15 1 0.03 -0.01 -0.00 0.44 -0.33 0.00 -0.03 0.02 0.00 16 6 0.00 0.04 0.03 0.00 0.00 0.00 -0.06 -0.01 0.02 17 8 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 18 6 -0.01 0.04 0.02 0.00 0.00 -0.00 0.20 0.02 -0.02 19 6 0.00 -0.08 -0.05 -0.00 0.00 -0.00 -0.06 0.01 -0.03 20 1 -0.13 -0.08 0.23 0.00 0.00 0.00 0.11 0.04 0.14 21 1 0.12 0.18 -0.17 0.00 0.00 -0.00 0.12 -0.13 0.02 22 1 -0.00 0.14 0.08 -0.00 -0.00 0.00 -0.12 -0.06 0.10 23 1 0.60 0.10 -0.19 -0.00 0.00 0.02 -0.62 -0.09 0.00 24 1 -0.59 -0.16 0.15 -0.01 -0.02 0.01 -0.67 -0.01 0.07 25 1 -0.03 -0.02 -0.02 0.39 0.17 0.25 0.03 0.02 0.02 43 44 45 A A A Frequencies -- 1368.5099 1381.4839 1419.4412 Red. masses -- 2.2028 2.1035 1.2104 Frc consts -- 2.4306 2.3653 1.4368 IR Inten -- 346.5770 38.4833 7.1003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 0.02 -0.03 -0.07 -0.02 -0.00 -0.00 -0.00 2 6 0.02 -0.03 -0.01 0.04 -0.04 -0.00 -0.00 0.00 0.00 3 6 0.20 -0.04 0.08 0.04 0.09 0.07 -0.00 -0.00 -0.00 4 6 0.06 0.04 0.06 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 5 6 -0.02 -0.04 -0.03 0.05 -0.07 -0.06 0.00 0.00 0.00 6 6 -0.00 -0.05 -0.05 -0.02 0.21 0.12 0.00 0.00 0.00 7 1 -0.07 0.19 0.12 0.07 -0.66 -0.39 0.00 -0.00 -0.00 8 1 -0.53 0.25 -0.04 0.10 -0.13 -0.04 0.00 -0.00 0.00 9 1 -0.14 -0.04 -0.10 -0.17 -0.09 -0.11 0.00 0.00 0.00 10 8 -0.13 0.01 -0.06 -0.03 -0.01 -0.02 0.00 0.00 0.00 11 6 0.07 -0.05 -0.00 0.03 -0.01 0.01 -0.00 0.00 -0.00 12 1 -0.11 0.25 0.13 -0.03 0.08 0.05 0.00 -0.00 -0.00 13 1 -0.34 0.18 -0.00 -0.12 0.07 -0.02 0.00 -0.00 0.00 14 1 -0.29 0.20 -0.10 -0.13 0.06 -0.04 0.00 -0.00 0.00 15 1 -0.09 0.05 -0.00 0.15 -0.10 -0.02 0.00 -0.00 0.00 16 6 -0.02 0.01 0.00 -0.01 -0.03 -0.02 -0.00 -0.00 0.01 17 8 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 18 6 0.01 0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.10 0.05 -0.08 20 1 -0.02 -0.00 0.02 0.01 0.01 0.01 -0.46 -0.00 0.29 21 1 -0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.46 -0.28 0.12 22 1 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.20 -0.29 0.48 23 1 0.03 0.00 -0.03 -0.17 -0.03 -0.07 0.03 0.01 0.10 24 1 -0.04 0.02 -0.01 0.01 0.08 -0.02 0.03 -0.09 0.03 25 1 -0.25 -0.05 -0.11 -0.22 -0.15 -0.17 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1437.7676 1461.2158 1482.0831 Red. masses -- 1.0958 1.2369 1.1134 Frc consts -- 1.3346 1.5560 1.4409 IR Inten -- 43.8134 70.3395 1.1992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.02 -0.04 -0.03 0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.05 0.05 0.01 0.02 -0.02 -0.00 3 6 0.01 -0.00 0.00 0.02 -0.02 -0.00 -0.03 0.01 -0.01 4 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 0.01 0.03 0.03 5 6 -0.00 0.00 -0.00 -0.03 0.03 0.01 0.04 -0.03 -0.01 6 6 -0.00 0.01 0.01 0.03 -0.00 0.01 -0.02 0.01 -0.00 7 1 0.04 -0.02 -0.04 0.01 -0.00 0.02 -0.02 -0.01 -0.01 8 1 0.02 -0.02 -0.00 0.22 -0.10 0.02 -0.17 0.09 -0.01 9 1 0.02 0.00 0.02 0.21 0.08 0.16 -0.16 -0.04 -0.13 10 8 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.01 -0.00 -0.01 11 6 0.01 -0.01 -0.00 0.02 -0.06 -0.03 -0.03 0.00 -0.04 12 1 -0.02 0.04 0.02 -0.13 0.16 0.12 0.08 -0.52 0.01 13 1 -0.04 0.02 0.01 -0.28 0.28 0.41 0.25 0.07 0.58 14 1 -0.03 0.04 -0.01 -0.08 0.55 -0.07 0.23 0.37 0.03 15 1 0.02 -0.01 0.00 0.21 -0.12 0.03 -0.10 0.06 -0.01 16 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 8 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.01 0.04 -0.07 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.05 0.00 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.06 0.06 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.03 0.10 0.69 -0.01 -0.01 -0.06 0.00 0.00 0.02 24 1 0.06 -0.65 0.22 -0.01 0.06 -0.02 0.00 -0.02 0.01 25 1 -0.00 -0.00 0.01 0.24 0.09 0.13 -0.11 -0.04 -0.06 49 50 51 A A A Frequencies -- 1487.4000 1487.7534 1492.2527 Red. masses -- 1.0961 2.9871 1.0558 Frc consts -- 1.4288 3.8955 1.3852 IR Inten -- 38.4060 74.6493 26.8695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.10 0.05 0.00 -0.01 -0.00 2 6 0.02 -0.03 -0.01 0.12 -0.17 -0.04 -0.01 0.01 0.00 3 6 -0.01 0.04 0.02 -0.07 0.22 0.10 0.00 -0.02 -0.01 4 6 -0.02 -0.02 -0.02 -0.09 -0.12 -0.12 0.01 0.00 0.01 5 6 0.00 0.01 0.01 0.01 0.07 0.06 -0.01 0.00 -0.00 6 6 -0.00 -0.01 -0.01 -0.00 -0.08 -0.05 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 -0.04 0.12 0.08 0.01 -0.01 -0.00 8 1 0.04 -0.01 0.01 0.24 -0.05 0.07 0.02 -0.02 -0.00 9 1 0.04 0.00 0.03 0.26 0.03 0.15 0.02 0.01 0.00 10 8 0.00 -0.01 -0.00 0.02 -0.03 -0.01 0.01 0.01 -0.00 11 6 0.01 -0.00 -0.00 0.03 -0.01 -0.00 0.03 0.03 -0.03 12 1 -0.01 0.01 0.02 -0.08 0.05 0.14 -0.35 -0.21 0.57 13 1 -0.02 0.02 0.02 -0.09 0.09 0.09 0.37 -0.15 0.06 14 1 -0.03 0.03 -0.01 -0.18 0.15 -0.06 -0.55 -0.13 -0.16 15 1 -0.06 0.02 -0.01 -0.32 0.13 -0.08 0.03 -0.01 0.01 16 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.04 -0.03 0.00 0.02 0.01 0.00 0.00 -0.00 20 1 0.50 0.05 0.09 -0.25 -0.03 -0.06 0.00 0.00 0.00 21 1 -0.47 0.00 0.01 0.22 0.02 -0.01 -0.00 -0.00 -0.00 22 1 -0.01 0.61 0.33 0.00 -0.29 -0.15 -0.00 -0.00 0.00 23 1 -0.02 -0.02 0.03 0.03 0.01 -0.01 -0.00 -0.00 -0.00 24 1 0.04 0.01 -0.03 -0.02 -0.01 0.01 -0.00 0.00 -0.00 25 1 -0.06 -0.01 -0.03 -0.37 -0.08 -0.18 0.04 0.01 0.01 52 53 54 A A A Frequencies -- 1498.1809 1531.7396 1573.2328 Red. masses -- 1.0496 2.2923 5.1395 Frc consts -- 1.3881 3.1687 7.4948 IR Inten -- 11.5843 419.3827 18.6268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.01 -0.03 -0.27 -0.02 -0.13 2 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.24 -0.00 0.10 3 6 -0.00 0.00 0.00 0.21 0.02 0.12 0.03 -0.12 -0.06 4 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.06 -0.27 0.05 -0.09 5 6 0.00 0.00 0.00 -0.08 0.05 0.01 0.31 -0.09 0.08 6 6 -0.00 -0.00 -0.00 0.04 -0.02 0.00 -0.01 0.03 0.01 7 1 -0.00 0.00 0.00 0.03 0.01 0.03 -0.05 0.22 0.14 8 1 0.00 0.00 0.00 0.26 -0.14 0.01 -0.31 0.31 0.07 9 1 0.00 0.00 0.00 0.29 0.07 0.19 0.09 0.24 0.22 10 8 0.00 -0.00 -0.00 -0.13 0.03 -0.05 -0.01 0.04 0.02 11 6 0.00 -0.00 0.00 -0.04 0.04 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 0.19 -0.50 -0.15 -0.05 0.06 0.04 13 1 -0.00 0.00 0.00 0.37 -0.17 0.03 0.01 -0.03 -0.06 14 1 -0.00 0.00 -0.00 0.25 -0.21 0.09 -0.06 -0.06 -0.02 15 1 -0.00 0.00 -0.00 0.20 -0.12 0.02 -0.09 0.26 0.10 16 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.04 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.13 0.08 0.61 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.23 -0.58 0.22 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.13 0.14 -0.33 0.00 0.00 -0.00 0.00 0.00 0.00 23 1 0.08 0.03 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.01 24 1 0.08 -0.03 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.13 0.09 0.10 0.21 0.24 0.21 55 56 57 A A A Frequencies -- 1658.9363 1831.7969 3018.5437 Red. masses -- 5.3869 10.4595 1.0619 Frc consts -- 8.7347 20.6783 5.7007 IR Inten -- 380.6290 262.9862 14.1654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.00 -0.13 0.06 0.02 0.03 -0.00 0.00 0.00 2 6 0.31 -0.08 0.09 -0.05 0.01 -0.02 0.00 0.00 -0.00 3 6 -0.11 0.03 -0.03 0.03 -0.00 0.02 0.00 -0.00 0.00 4 6 0.26 -0.01 0.12 -0.05 0.00 -0.03 -0.00 -0.00 -0.00 5 6 -0.26 0.06 -0.07 0.06 -0.03 0.01 0.00 -0.00 0.00 6 6 0.05 -0.02 0.05 -0.09 -0.01 0.01 0.00 -0.00 0.00 7 1 0.24 0.07 -0.05 0.25 0.11 -0.16 -0.01 0.01 -0.01 8 1 0.25 -0.25 -0.09 -0.07 0.03 0.02 -0.00 -0.00 -0.00 9 1 -0.15 -0.21 -0.22 0.00 0.03 0.02 0.00 0.00 0.00 10 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 11 6 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.03 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 13 1 -0.07 0.04 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.01 0.08 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.20 0.29 0.08 0.01 -0.03 -0.01 0.00 0.00 0.00 16 6 0.06 -0.02 0.04 0.30 -0.34 0.55 -0.00 0.00 -0.00 17 8 -0.02 0.02 -0.04 -0.16 0.24 -0.39 0.00 -0.00 0.00 18 6 -0.01 -0.00 0.00 -0.03 0.01 -0.02 -0.01 0.02 -0.06 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 20 1 0.01 0.00 0.00 0.04 -0.01 0.01 -0.00 0.03 -0.00 21 1 0.01 -0.00 -0.00 0.04 -0.00 0.01 -0.00 -0.02 -0.05 22 1 -0.01 -0.00 0.01 0.03 0.04 -0.06 -0.03 0.01 -0.01 23 1 -0.03 -0.01 -0.04 -0.16 -0.05 -0.16 0.08 -0.59 0.04 24 1 -0.03 0.04 -0.01 -0.16 0.16 -0.03 0.07 0.31 0.73 25 1 0.19 0.26 0.20 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 58 59 60 A A A Frequencies -- 3042.8562 3048.7811 3064.4283 Red. masses -- 1.0977 1.0348 1.0299 Frc consts -- 5.9881 5.6673 5.6983 IR Inten -- 1.0343 20.3005 15.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -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 1 -0.04 0.02 -0.05 0.01 -0.01 0.02 0.01 -0.00 0.01 8 1 -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 0.02 -0.02 -0.01 10 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.02 12 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.31 -0.08 -0.23 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.31 0.55 -0.20 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.16 0.01 0.62 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.08 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.00 -0.00 0.00 20 1 0.02 -0.11 0.01 -0.08 0.56 -0.04 -0.00 0.00 -0.00 21 1 -0.01 -0.02 -0.06 -0.04 -0.23 -0.51 -0.00 -0.00 -0.00 22 1 -0.01 0.01 -0.00 0.54 -0.11 0.22 0.00 -0.00 0.00 23 1 -0.11 0.78 -0.08 -0.01 0.05 -0.00 0.00 -0.00 -0.00 24 1 0.06 0.20 0.55 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3077.6031 3115.1390 3118.2555 Red. masses -- 1.0843 1.1028 1.1035 Frc consts -- 6.0509 6.3054 6.3219 IR Inten -- 2.2063 12.7980 18.8721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 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 -0.05 0.03 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.56 -0.37 0.73 0.00 -0.00 0.00 0.00 -0.00 0.01 8 1 -0.02 -0.02 -0.02 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 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -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 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 -0.07 0.04 -0.05 -0.00 -0.08 -0.05 20 1 0.00 -0.02 0.00 0.05 -0.47 0.02 -0.09 0.65 -0.06 21 1 -0.00 0.00 0.00 0.01 0.16 0.33 0.05 0.28 0.67 22 1 -0.02 0.00 -0.01 0.73 -0.14 0.28 0.06 -0.03 0.01 23 1 -0.00 0.03 -0.00 0.01 -0.05 0.01 -0.01 0.09 -0.01 24 1 0.01 0.02 0.05 0.00 0.01 0.03 0.01 0.03 0.08 25 1 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3152.1510 3186.8256 3189.6718 Red. masses -- 1.1101 1.1055 1.0912 Frc consts -- 6.4988 6.6147 6.5412 IR Inten -- 4.6111 3.7119 0.1376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 5 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.06 -0.05 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 8 1 0.00 0.00 0.00 0.06 0.11 0.11 0.36 0.64 0.62 9 1 0.01 -0.02 -0.01 0.06 -0.08 -0.03 0.10 -0.14 -0.05 10 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.04 0.05 -0.07 -0.06 -0.03 -0.06 0.01 0.01 0.01 12 1 -0.00 0.01 -0.02 0.72 0.17 0.52 -0.13 -0.03 -0.09 13 1 -0.33 -0.58 0.20 0.12 0.21 -0.09 -0.02 -0.04 0.02 14 1 -0.17 0.03 0.69 -0.08 -0.00 0.25 0.02 -0.00 -0.06 15 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 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 -0.01 0.02 0.01 67 68 69 A A A Frequencies -- 3194.7343 3212.3813 3221.8951 Red. masses -- 1.0889 1.0965 1.0944 Frc consts -- 6.5480 6.6669 6.6936 IR Inten -- 0.1183 1.1817 1.4446 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.02 0.02 -0.03 -0.01 -0.00 0.00 0.00 2 6 0.01 0.02 0.02 -0.04 -0.06 -0.05 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 0.05 -0.07 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 -0.02 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 8 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.07 0.12 0.12 9 1 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.55 0.75 0.28 10 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.01 0.03 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 14 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.06 15 1 -0.17 -0.27 -0.22 0.40 0.64 0.53 -0.00 -0.01 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 1 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 -0.02 0.00 0.00 -0.01 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 -0.49 0.75 0.20 -0.20 0.31 0.08 0.01 -0.02 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 Molecular mass: 165.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 747.703332 3937.177747 4039.300306 X 0.999939 -0.011028 0.000470 Y 0.010947 0.996239 0.085954 Z -0.001416 -0.085944 0.996299 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11584 0.02200 0.02144 Rotational constants (GHZ): 2.41371 0.45838 0.44680 Zero-point vibrational energy 548983.3 (Joules/Mol) 131.21016 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.51 47.63 167.13 184.86 200.37 (Kelvin) 264.36 286.54 316.28 337.20 351.91 440.36 525.46 574.76 661.51 771.39 792.65 814.70 858.19 981.96 1121.74 1130.74 1143.89 1171.07 1250.78 1312.53 1343.25 1407.78 1425.96 1449.97 1463.06 1490.03 1523.27 1576.14 1587.89 1618.90 1664.30 1704.72 1729.28 1747.41 1850.56 1933.36 1962.91 1968.98 1987.65 2042.26 2068.63 2102.36 2132.39 2140.04 2140.55 2147.02 2155.55 2203.83 2263.53 2386.84 2635.55 4343.01 4377.99 4386.52 4409.03 4427.98 4481.99 4486.47 4535.24 4585.13 4589.23 4596.51 4621.90 4635.59 Zero-point correction= 0.209097 (Hartree/Particle) Thermal correction to Energy= 0.221556 Thermal correction to Enthalpy= 0.222501 Thermal correction to Gibbs Free Energy= 0.168614 Sum of electronic and zero-point Energies= -539.068815 Sum of electronic and thermal Energies= -539.056355 Sum of electronic and thermal Enthalpies= -539.055411 Sum of electronic and thermal Free Energies= -539.109297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.029 45.573 113.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.212 Rotational 0.889 2.981 30.854 Vibrational 137.251 39.611 41.347 Vibration 1 0.593 1.987 7.738 Vibration 2 0.594 1.983 5.634 Vibration 3 0.608 1.936 3.163 Vibration 4 0.611 1.925 2.969 Vibration 5 0.615 1.914 2.814 Vibration 6 0.631 1.862 2.290 Vibration 7 0.637 1.841 2.141 Vibration 8 0.647 1.811 1.961 Vibration 9 0.654 1.788 1.845 Vibration 10 0.660 1.772 1.769 Vibration 11 0.696 1.662 1.384 Vibration 12 0.738 1.544 1.100 Vibration 13 0.766 1.471 0.965 Vibration 14 0.818 1.339 0.767 Vibration 15 0.891 1.170 0.574 Vibration 16 0.906 1.138 0.542 Vibration 17 0.922 1.104 0.512 Vibration 18 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.277208D-77 -77.557194 -178.582039 Total V=0 0.417374D+19 18.620525 42.875344 Vib (Bot) 0.269345D-91 -91.569691 -210.847005 Vib (Bot) 1 0.180559D+02 1.256619 2.893472 Vib (Bot) 2 0.625306D+01 0.796093 1.833071 Vib (Bot) 3 0.176082D+01 0.245716 0.565782 Vib (Bot) 4 0.158729D+01 0.200656 0.462027 Vib (Bot) 5 0.146039D+01 0.164469 0.378703 Vib (Bot) 6 0.109172D+01 0.038112 0.087757 Vib (Bot) 7 0.100154D+01 0.000670 0.001544 Vib (Bot) 8 0.899897D+00 -0.045807 -0.105475 Vib (Bot) 9 0.838771D+00 -0.076357 -0.175817 Vib (Bot) 10 0.799978D+00 -0.096922 -0.223172 Vib (Bot) 11 0.619222D+00 -0.208153 -0.479291 Vib (Bot) 12 0.500118D+00 -0.300928 -0.692911 Vib (Bot) 13 0.446344D+00 -0.350331 -0.806666 Vib (Bot) 14 0.370012D+00 -0.431784 -0.994220 Vib (Bot) 15 0.296584D+00 -0.527853 -1.215426 Vib (Bot) 16 0.284602D+00 -0.545762 -1.256664 Vib (Bot) 17 0.272806D+00 -0.564146 -1.298993 Vib (Bot) 18 0.251243D+00 -0.599905 -1.381333 Vib (V=0) 0.405535D+05 4.608028 10.610377 Vib (V=0) 1 0.185628D+02 1.268644 2.921161 Vib (V=0) 2 0.677302D+01 0.830782 1.912947 Vib (V=0) 3 0.233044D+01 0.367438 0.846056 Vib (V=0) 4 0.216418D+01 0.335293 0.772040 Vib (V=0) 5 0.204361D+01 0.310398 0.714719 Vib (V=0) 6 0.170077D+01 0.230647 0.531083 Vib (V=0) 7 0.161942D+01 0.209358 0.482066 Vib (V=0) 8 0.152947D+01 0.184542 0.424923 Vib (V=0) 9 0.147649D+01 0.169231 0.389669 Vib (V=0) 10 0.144338D+01 0.159380 0.366987 Vib (V=0) 11 0.129589D+01 0.112567 0.259196 Vib (V=0) 12 0.120719D+01 0.081776 0.188295 Vib (V=0) 13 0.117024D+01 0.068275 0.157210 Vib (V=0) 14 0.112202D+01 0.050001 0.115131 Vib (V=0) 15 0.108134D+01 0.033964 0.078205 Vib (V=0) 16 0.107532D+01 0.031539 0.072622 Vib (V=0) 17 0.106958D+01 0.029214 0.067268 Vib (V=0) 18 0.105957D+01 0.025131 0.057867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833760D+08 7.921041 18.238871 Rotational 0.123440D+07 6.091456 14.026095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217327 -0.000037047 -0.000032618 2 6 -0.000063321 -0.000093534 0.000124091 3 6 -0.000007198 -0.000083467 0.000164879 4 6 0.000038629 0.000036265 -0.000025454 5 6 -0.000038124 0.000129935 0.000109851 6 6 -0.000294660 0.000048568 -0.000113100 7 1 -0.000087277 -0.000143735 0.000032152 8 1 -0.000103105 0.000013632 -0.000023849 9 1 0.000018886 -0.000016266 -0.000022506 10 8 -0.000061453 -0.000009910 -0.000244648 11 6 -0.000064990 -0.000039763 -0.000052921 12 1 -0.000004740 0.000003207 0.000021806 13 1 0.000049404 0.000032854 -0.000023251 14 1 0.000030274 0.000054142 0.000073141 15 1 -0.000016513 0.000021092 -0.000006106 16 6 0.000468556 0.000189963 -0.000022497 17 8 -0.000050264 -0.000007584 0.000041116 18 6 -0.000170244 -0.000009086 -0.000028840 19 6 0.000043390 0.000045608 0.000005055 20 1 -0.000055993 0.000002171 -0.000055958 21 1 0.000011166 -0.000019554 0.000026485 22 1 0.000030303 -0.000001787 0.000003097 23 1 0.000022997 -0.000060082 -0.000026984 24 1 0.000054863 -0.000008524 0.000027212 25 1 0.000032087 -0.000047097 0.000049846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468556 RMS 0.000096171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345121 RMS 0.000084784 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 --- 0.00019 0.00208 0.00230 0.00300 0.00821 Eigenvalues --- 0.01005 0.01412 0.01548 0.01779 0.02009 Eigenvalues --- 0.02129 0.02331 0.02580 0.03289 0.03497 Eigenvalues --- 0.03841 0.03950 0.04417 0.04523 0.05335 Eigenvalues --- 0.06038 0.07266 0.07885 0.08183 0.08385 Eigenvalues --- 0.09151 0.10794 0.10859 0.11503 0.12073 Eigenvalues --- 0.12328 0.12342 0.12891 0.14205 0.15434 Eigenvalues --- 0.16153 0.17903 0.17976 0.18669 0.19036 Eigenvalues --- 0.19982 0.20541 0.21727 0.26884 0.27757 Eigenvalues --- 0.29648 0.30143 0.31424 0.31775 0.32329 Eigenvalues --- 0.33416 0.33714 0.33731 0.34065 0.34260 Eigenvalues --- 0.34673 0.34681 0.35697 0.35889 0.35980 Eigenvalues --- 0.36061 0.36351 0.36986 0.38138 0.45113 Eigenvalues --- 0.50844 0.56848 0.58060 0.92045 Quadratic step=4.254D-01 exceeds max=3.000D-01 adjusted using Lamda=-8.158D-05. Angle between NR and scaled steps= 2.91 degrees. Angle between quadratic step and forces= 82.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07362872 RMS(Int)= 0.00170092 Iteration 2 RMS(Cart)= 0.00436910 RMS(Int)= 0.00005965 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00005950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54754 -0.00005 0.00000 0.00075 0.00071 2.54826 R2 2.78008 -0.00021 0.00000 0.00054 0.00050 2.78058 R3 4.72864 -0.00018 0.00000 -0.02774 -0.02774 4.70090 R4 2.04764 -0.00007 0.00000 0.00001 0.00001 2.04765 R5 2.70049 -0.00009 0.00000 -0.00037 -0.00037 2.70012 R6 2.04408 0.00001 0.00000 -0.00007 -0.00007 2.04401 R7 2.69757 0.00001 0.00000 0.00012 0.00015 2.69772 R8 2.45843 -0.00022 0.00000 -0.00026 -0.00026 2.45817 R9 2.55503 0.00002 0.00000 -0.00051 -0.00047 2.55456 R10 2.04091 0.00002 0.00000 0.00036 0.00036 2.04127 R11 2.77219 -0.00006 0.00000 -0.00175 -0.00174 2.77044 R12 2.04802 -0.00005 0.00000 -0.00010 -0.00010 2.04791 R13 2.06250 -0.00009 0.00000 -0.00122 -0.00122 2.06127 R14 2.74830 -0.00001 0.00000 -0.00009 -0.00009 2.74822 R15 2.04914 0.00002 0.00000 0.00009 0.00009 2.04923 R16 2.05676 -0.00004 0.00000 -0.00010 -0.00010 2.05666 R17 2.05645 0.00002 0.00000 -0.00010 -0.00010 2.05636 R18 2.24780 0.00005 0.00000 -0.00064 -0.00064 2.24715 R19 2.83885 0.00006 0.00000 -0.00042 -0.00042 2.83843 R20 2.87839 -0.00003 0.00000 -0.00040 -0.00040 2.87799 R21 2.07277 -0.00005 0.00000 -0.00188 -0.00188 2.07090 R22 2.07251 0.00003 0.00000 0.00043 0.00043 2.07294 R23 2.06029 -0.00005 0.00000 -0.00072 -0.00072 2.05957 R24 2.06026 0.00002 0.00000 0.00048 0.00048 2.06074 R25 2.06080 -0.00001 0.00000 -0.00004 -0.00004 2.06076 A1 2.12099 0.00017 0.00000 -0.00284 -0.00276 2.11824 A2 2.15577 0.00010 0.00000 -0.02496 -0.02517 2.13060 A3 2.09913 -0.00008 0.00000 -0.00055 -0.00058 2.09855 A4 0.68956 -0.00035 0.00000 0.01008 0.01032 0.69988 A5 2.06136 -0.00009 0.00000 0.00294 0.00285 2.06421 A6 1.74783 0.00009 0.00000 0.01064 0.01064 1.75847 A7 2.08908 -0.00005 0.00000 -0.00004 -0.00017 2.08892 A8 2.13638 0.00000 0.00000 -0.00022 -0.00015 2.13623 A9 2.05771 0.00005 0.00000 0.00026 0.00032 2.05803 A10 2.11162 -0.00003 0.00000 -0.00022 -0.00028 2.11134 A11 2.00845 -0.00017 0.00000 0.00034 0.00037 2.00882 A12 2.16277 0.00020 0.00000 -0.00013 -0.00011 2.16267 A13 2.07704 -0.00006 0.00000 -0.00137 -0.00139 2.07564 A14 2.10108 0.00006 0.00000 -0.00055 -0.00055 2.10054 A15 2.10485 0.00000 0.00000 0.00204 0.00205 2.10690 A16 2.13171 0.00011 0.00000 -0.00031 -0.00037 2.13134 A17 2.09084 0.00002 0.00000 0.00125 0.00126 2.09210 A18 2.05888 -0.00014 0.00000 -0.00135 -0.00134 2.05754 A19 2.01288 -0.00016 0.00000 -0.00053 -0.00070 2.01217 A20 1.95506 0.00012 0.00000 0.00703 0.00706 1.96212 A21 1.95056 0.00003 0.00000 0.00448 0.00450 1.95506 A22 2.12605 0.00021 0.00000 -0.00144 -0.00144 2.12461 A23 1.82560 -0.00003 0.00000 0.00049 0.00049 1.82609 A24 1.91547 0.00004 0.00000 0.00247 0.00247 1.91794 A25 1.91620 0.00005 0.00000 -0.00344 -0.00344 1.91277 A26 1.92867 0.00001 0.00000 0.00061 0.00061 1.92928 A27 1.92724 -0.00006 0.00000 0.00052 0.00051 1.92776 A28 1.94691 -0.00000 0.00000 -0.00060 -0.00060 1.94631 A29 1.76955 -0.00004 0.00000 0.02585 0.02560 1.79514 A30 2.14702 -0.00001 0.00000 -0.04162 -0.04180 2.10522 A31 2.21718 0.00002 0.00000 -0.00014 -0.00022 2.21696 A32 1.99002 0.00009 0.00000 -0.00058 -0.00058 1.98944 A33 1.86194 0.00001 0.00000 0.00596 0.00596 1.86790 A34 1.86233 -0.00007 0.00000 -0.00486 -0.00487 1.85746 A35 1.95318 -0.00008 0.00000 0.00028 0.00028 1.95346 A36 1.95390 0.00004 0.00000 -0.00031 -0.00032 1.95358 A37 1.83228 0.00001 0.00000 -0.00043 -0.00042 1.83186 A38 1.94100 0.00011 0.00000 0.00199 0.00199 1.94298 A39 1.94060 -0.00002 0.00000 -0.00200 -0.00200 1.93860 A40 1.91311 -0.00003 0.00000 -0.00074 -0.00074 1.91237 A41 1.88655 -0.00004 0.00000 0.00012 0.00013 1.88667 A42 1.89098 -0.00004 0.00000 0.00035 0.00035 1.89133 A43 1.89015 0.00002 0.00000 0.00031 0.00031 1.89046 D1 0.06426 0.00016 0.00000 0.00798 0.00801 0.07226 D2 -3.08358 0.00014 0.00000 0.00867 0.00869 -3.07489 D3 0.88815 -0.00018 0.00000 0.01377 0.01368 0.90182 D4 -2.25969 -0.00020 0.00000 0.01445 0.01436 -2.24533 D5 -3.14121 -0.00001 0.00000 -0.00045 -0.00042 3.14155 D6 -0.00587 -0.00003 0.00000 0.00023 0.00027 -0.00560 D7 -0.20655 -0.00013 0.00000 -0.02416 -0.02417 -0.23072 D8 -2.46378 -0.00014 0.00000 -0.03673 -0.03674 -2.50052 D9 -2.05525 -0.00000 0.00000 0.00972 0.00972 -2.04553 D10 1.97070 -0.00002 0.00000 -0.00285 -0.00284 1.96786 D11 2.99759 0.00004 0.00000 -0.01579 -0.01579 2.98179 D12 0.74035 0.00002 0.00000 -0.02835 -0.02836 0.71200 D13 0.44572 0.00006 0.00000 -0.07681 -0.07667 0.36905 D14 3.05885 0.00001 0.00000 -0.09780 -0.09781 2.96105 D15 2.20011 0.00008 0.00000 -0.04922 -0.04926 2.15085 D16 -1.46994 0.00003 0.00000 -0.07020 -0.07040 -1.54034 D17 -1.94737 -0.00001 0.00000 -0.06400 -0.06387 -2.01125 D18 0.66576 -0.00006 0.00000 -0.08499 -0.08501 0.58075 D19 0.08534 -0.00005 0.00000 0.01411 0.01409 0.09943 D20 -3.08335 -0.00004 0.00000 0.01331 0.01330 -3.07005 D21 -3.05029 -0.00003 0.00000 0.01346 0.01344 -3.03685 D22 0.06420 -0.00002 0.00000 0.01266 0.01265 0.07685 D23 -0.07733 -0.00005 0.00000 -0.01861 -0.01861 -0.09595 D24 3.04226 0.00002 0.00000 -0.01231 -0.01231 3.02996 D25 3.09383 -0.00006 0.00000 -0.01775 -0.01776 3.07608 D26 -0.06975 0.00001 0.00000 -0.01144 -0.01145 -0.08120 D27 3.13068 0.00009 0.00000 0.00551 0.00551 3.13619 D28 -0.03891 0.00011 0.00000 0.00468 0.00469 -0.03422 D29 -0.08032 0.00006 0.00000 0.00083 0.00083 -0.07949 D30 3.12623 0.00009 0.00000 0.00856 0.00857 3.13480 D31 3.08332 -0.00002 0.00000 -0.00546 -0.00547 3.07785 D32 0.00668 0.00002 0.00000 0.00227 0.00227 0.00895 D33 0.21567 0.00002 0.00000 0.01982 0.01982 0.23548 D34 2.47510 0.00007 0.00000 0.03362 0.03360 2.50870 D35 -2.98975 -0.00002 0.00000 0.01231 0.01232 -2.97743 D36 -0.73031 0.00004 0.00000 0.02611 0.02610 -0.70421 D37 -3.10072 0.00005 0.00000 0.02625 0.02625 -3.07446 D38 -1.03143 0.00006 0.00000 0.02846 0.02846 -1.00297 D39 1.11450 0.00012 0.00000 0.02707 0.02706 1.14156 D40 -2.46159 0.00012 0.00000 0.09109 0.09100 -2.37059 D41 -0.29641 0.00008 0.00000 0.09548 0.09540 -0.20101 D42 1.65520 0.00007 0.00000 0.09548 0.09539 1.75059 D43 0.01229 0.00003 0.00000 0.06693 0.06702 0.07931 D44 2.17747 -0.00000 0.00000 0.07132 0.07141 2.24889 D45 -2.15410 -0.00002 0.00000 0.07132 0.07140 -2.08269 D46 -1.04497 -0.00000 0.00000 -0.00133 -0.00133 -1.04630 D47 1.05832 0.00001 0.00000 -0.00118 -0.00118 1.05714 D48 -3.13556 -0.00000 0.00000 -0.00254 -0.00254 -3.13810 D49 3.12296 -0.00002 0.00000 -0.00899 -0.00899 3.11397 D50 -1.05693 -0.00001 0.00000 -0.00884 -0.00885 -1.06578 D51 1.03237 -0.00002 0.00000 -0.01020 -0.01020 1.02217 D52 1.07135 -0.00001 0.00000 -0.00843 -0.00843 1.06292 D53 -3.10854 0.00000 0.00000 -0.00828 -0.00828 -3.11683 D54 -1.01924 -0.00001 0.00000 -0.00964 -0.00964 -1.02888 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.300745 0.001800 NO RMS Displacement 0.075477 0.001200 NO Predicted change in Energy=-2.203061D-05 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3485 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4714 -DE/DX = -0.0002 ! ! R3 R(1,16) 2.4876 -DE/DX = -0.0002 ! ! R4 R(1,25) 1.0836 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4288 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.0816 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4276 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3008 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3518 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0802 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4661 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.0837 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0908 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.4543 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0844 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R18 R(16,17) 1.1891 -DE/DX = 0.0001 ! ! R19 R(16,18) 1.502 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.523 -DE/DX = 0.0 ! ! R21 R(18,23) 1.0959 -DE/DX = -0.0001 ! ! R22 R(18,24) 1.097 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0899 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0905 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.366 -DE/DX = 0.0002 ! ! A2 A(2,1,16) 122.0744 -DE/DX = 0.0001 ! ! A3 A(2,1,25) 120.2382 -DE/DX = -0.0001 ! ! A4 A(6,1,16) 40.1 -DE/DX = -0.0003 ! ! A5 A(6,1,25) 118.2704 -DE/DX = -0.0001 ! ! A6 A(16,1,25) 100.7527 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 119.6861 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.3968 -DE/DX = 0.0 ! ! A9 A(3,2,15) 117.9163 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9708 -DE/DX = 0.0 ! ! A11 A(2,3,10) 115.0967 -DE/DX = -0.0002 ! ! A12 A(4,3,10) 123.9116 -DE/DX = 0.0002 ! ! A13 A(3,4,5) 118.9257 -DE/DX = -0.0001 ! ! A14 A(3,4,9) 120.3518 -DE/DX = 0.0001 ! ! A15 A(5,4,9) 120.7164 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.117 -DE/DX = 0.0001 ! ! A17 A(4,5,8) 119.8686 -DE/DX = 0.0 ! ! A18 A(6,5,8) 117.8886 -DE/DX = -0.0001 ! ! A19 A(1,6,5) 115.2889 -DE/DX = -0.0002 ! ! A20 A(1,6,7) 112.4212 -DE/DX = 0.0001 ! ! A21 A(5,6,7) 112.0166 -DE/DX = 0.0 ! ! A22 A(3,10,11) 121.7313 -DE/DX = 0.0002 ! ! A23 A(10,11,12) 104.6273 -DE/DX = 0.0 ! ! A24 A(10,11,13) 109.8901 -DE/DX = 0.0 ! ! A25 A(10,11,14) 109.5935 -DE/DX = 0.0 ! ! A26 A(12,11,13) 110.5397 -DE/DX = 0.0 ! ! A27 A(12,11,14) 110.4524 -DE/DX = -0.0001 ! ! A28 A(13,11,14) 111.5153 -DE/DX = 0.0 ! ! A29 A(1,16,17) 102.8542 -DE/DX = 0.0 ! ! A30 A(1,16,18) 120.62 -DE/DX = 0.0 ! ! A31 A(17,16,18) 127.0226 -DE/DX = 0.0 ! ! A32 A(16,18,19) 113.9863 -DE/DX = 0.0001 ! ! A33 A(16,18,23) 107.023 -DE/DX = 0.0 ! ! A34 A(16,18,24) 106.4246 -DE/DX = -0.0001 ! ! A35 A(19,18,23) 111.9248 -DE/DX = -0.0001 ! ! A36 A(19,18,24) 111.9321 -DE/DX = 0.0 ! ! A37 A(23,18,24) 104.9577 -DE/DX = 0.0 ! ! A38 A(18,19,20) 111.3248 -DE/DX = 0.0001 ! ! A39 A(18,19,21) 111.0735 -DE/DX = 0.0 ! ! A40 A(18,19,22) 109.5705 -DE/DX = 0.0 ! ! A41 A(20,19,21) 108.0984 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.3653 -DE/DX = 0.0 ! ! A43 A(21,19,22) 108.3151 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.1403 -DE/DX = 0.0002 ! ! D2 D(6,1,2,15) -176.1782 -DE/DX = 0.0001 ! ! D3 D(16,1,2,3) 51.6707 -DE/DX = -0.0002 ! ! D4 D(16,1,2,15) -128.6479 -DE/DX = -0.0002 ! ! D5 D(25,1,2,3) 179.9977 -DE/DX = 0.0 ! ! D6 D(25,1,2,15) -0.3208 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -13.2194 -DE/DX = -0.0001 ! ! D8 D(2,1,6,7) -143.2692 -DE/DX = -0.0001 ! ! D9 D(16,1,6,5) -117.2003 -DE/DX = 0.0 ! ! D10 D(16,1,6,7) 112.7499 -DE/DX = 0.0 ! ! D11 D(25,1,6,5) 170.8442 -DE/DX = 0.0 ! ! D12 D(25,1,6,7) 40.7944 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 21.145 -DE/DX = 0.0001 ! ! D14 D(2,1,16,18) 169.6555 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 123.2345 -DE/DX = 0.0001 ! ! D16 D(6,1,16,18) -88.255 -DE/DX = 0.0 ! ! D17 D(25,1,16,17) -115.236 -DE/DX = 0.0 ! ! D18 D(25,1,16,18) 33.2745 -DE/DX = -0.0001 ! ! D19 D(1,2,3,4) 5.6968 -DE/DX = -0.0001 ! ! D20 D(1,2,3,10) -175.9011 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) -173.9989 -DE/DX = 0.0 ! ! D22 D(15,2,3,10) 4.4033 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -5.4973 -DE/DX = -0.0001 ! ! D24 D(2,3,4,9) 173.6038 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 176.2463 -DE/DX = -0.0001 ! ! D26 D(10,3,4,9) -4.6525 -DE/DX = 0.0 ! ! D27 D(2,3,10,11) 179.6903 -DE/DX = 0.0001 ! ! D28 D(4,3,10,11) -1.9606 -DE/DX = 0.0001 ! ! D29 D(3,4,5,6) -4.5543 -DE/DX = 0.0001 ! ! D30 D(3,4,5,8) 179.6108 -DE/DX = 0.0001 ! ! D31 D(9,4,5,6) 176.3479 -DE/DX = 0.0 ! ! D32 D(9,4,5,8) 0.513 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 13.4923 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 143.738 -DE/DX = 0.0001 ! ! D35 D(8,5,6,1) -170.5941 -DE/DX = 0.0 ! ! D36 D(8,5,6,7) -40.3484 -DE/DX = 0.0 ! ! D37 D(3,10,11,12) -176.1539 -DE/DX = 0.0001 ! ! D38 D(3,10,11,13) -57.4659 -DE/DX = 0.0001 ! ! D39 D(3,10,11,14) 65.4066 -DE/DX = 0.0001 ! ! D40 D(1,16,18,19) -135.8247 -DE/DX = 0.0001 ! ! D41 D(1,16,18,23) -11.5172 -DE/DX = 0.0001 ! ! D42 D(1,16,18,24) 100.3015 -DE/DX = 0.0001 ! ! D43 D(17,16,18,19) 4.5442 -DE/DX = 0.0 ! ! D44 D(17,16,18,23) 128.8517 -DE/DX = 0.0 ! ! D45 D(17,16,18,24) -119.3296 -DE/DX = 0.0 ! ! D46 D(16,18,19,20) -59.9484 -DE/DX = 0.0 ! ! D47 D(16,18,19,21) 60.5698 -DE/DX = 0.0 ! ! D48 D(16,18,19,22) -179.7998 -DE/DX = 0.0 ! ! D49 D(23,18,19,20) 178.4172 -DE/DX = 0.0 ! ! D50 D(23,18,19,21) -61.0646 -DE/DX = 0.0 ! ! D51 D(23,18,19,22) 58.5658 -DE/DX = 0.0 ! ! D52 D(24,18,19,20) 60.9008 -DE/DX = 0.0 ! ! D53 D(24,18,19,21) -178.581 -DE/DX = 0.0 ! ! D54 D(24,18,19,22) -58.9506 -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 0.175921D+01 0.447146D+01 0.149152D+02 x 0.146742D+01 0.372981D+01 0.124413D+02 y 0.961139D+00 0.244297D+01 0.814888D+01 z -0.133077D+00 -0.338247D+00 -0.112827D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.155795D+03 0.230864D+02 0.256871D+02 aniso 0.108853D+03 0.161303D+02 0.179474D+02 xx 0.142800D+03 0.211607D+02 0.235445D+02 yx 0.668915D+01 0.991230D+00 0.110289D+01 yy 0.127187D+03 0.188472D+02 0.209704D+02 zx 0.431795D+02 0.639854D+01 0.711934D+01 zy 0.261034D+02 0.386813D+01 0.430387D+01 zz 0.197398D+03 0.292514D+02 0.325465D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -1.20595763 1.06617740 0.77830931 6 -3.24722718 -0.37170923 1.28395860 6 -2.91612580 -2.87899716 2.23080993 6 -0.46242840 -3.82207850 2.83651371 6 1.58014410 -2.36880295 2.34249945 6 1.37557765 0.06667305 1.03421044 1 2.67255064 1.46634862 1.81693411 1 3.45240844 -3.04962552 2.81733920 1 -0.24743544 -5.65316791 3.71184010 8 -4.99224141 -4.15926973 2.53824435 6 -4.97494581 -6.74729113 3.46291557 1 -6.94296413 -7.31761913 3.43857750 1 -3.86636044 -7.93013094 2.19714176 1 -4.23735676 -6.79611932 5.38191940 1 -5.15729800 0.30281405 1.01025761 6 2.42163983 -0.39280387 -1.88100950 8 1.43000702 -1.94210270 -3.17288010 6 4.59352632 1.29113659 -2.59257526 6 5.53378973 0.91510650 -5.28694603 1 6.17955900 -1.01803934 -5.58812379 1 4.04745575 1.31386123 -6.65678637 1 7.11062932 2.19026056 -5.65361158 1 3.97120695 3.23931807 -2.25539617 1 6.08851263 0.95705103 -1.19661143 1 -1.43659844 2.96993652 0.06043764 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175921D+01 0.447146D+01 0.149152D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.175921D+01 0.447146D+01 0.149152D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.155795D+03 0.230864D+02 0.256871D+02 aniso 0.108853D+03 0.161303D+02 0.179474D+02 xx 0.179020D+03 0.265280D+02 0.295164D+02 yx 0.370522D+02 0.549056D+01 0.610908D+01 yy 0.151424D+03 0.224387D+02 0.249664D+02 zx -0.359705D+02 -0.533028D+01 -0.593074D+01 zy -0.287391D+02 -0.425870D+01 -0.473844D+01 zz 0.136942D+03 0.202927D+02 0.225787D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C10H13O2(1+)\BESSELMAN\ 31-Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C10H13O2(+1) meta propylium anisole arenium\\1,1\C ,-0.0924159094,0.9216552216,0.1929131684\C,0.2388124715,1.0852204378,1 .4894137773\C,1.3542263897,0.3742407537,2.0302549696\C,2.1887093401,-0 .4287024596,1.1955916467\C,1.8587723096,-0.5837300015,-0.1063990054\C, 0.6191108385,-0.0359895117,-0.667863189\H,0.769152614,0.3534263488,-1. 6763533601\H,2.4909861047,-1.1788484407,-0.7549989162\H,3.0809407063,- 0.8877912086,1.5950479966\O,1.5522809334,0.5460624673,3.3045028348\C,2 .6379048693,-0.1183852647,4.0080887322\H,2.518436069,0.1836825115,5.04 26473419\H,2.5328465471,-1.1973689102,3.9113982335\H,3.5942191304,0.22 64975901,3.619812069\H,-0.3079212144,1.7460976203,2.1484713094\C,-0.41 09263828,-1.3163638388,-0.8800630772\O,-0.7067173593,-1.9862527601,0.0 572876738\C,-0.8801503083,-1.4853805271,-2.2971136575\C,-1.8483186275, -2.6444031389,-2.4955796753\H,-1.3924078763,-3.5925906529,-2.209668912 \H,-2.7514997163,-2.5097934375,-1.899954751\H,-2.1365148181,-2.7049239 945,-3.5455934809\H,-1.3210241128,-0.5275153259,-2.5991634962\H,0.0188 220621,-1.5915243638,-2.916300293\H,-0.9361527432,1.4563859915,-0.2269 489238\\Version=ES64L-G16RevC.01\State=1-A\HF=-539.2779116\RMSD=5.000e -09\RMSF=9.617e-05\ZeroPoint=0.2090967\Thermal=0.2215564\ETot=-539.056 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THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 4 hours 45 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 23 minutes 50.7 seconds. File lengths (MBytes): RWF= 400 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 16:30:10 2020.