Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556606/Gau-16411.inp" -scrdir="/scratch/webmo-13362/556606/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16412. 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) para 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 O 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 10 B11 9 A10 4 D9 0 H 10 B12 9 A11 4 D10 0 H 3 B13 4 A12 5 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 1.46767 B2 1.35497 B3 1.42492 B4 1.42873 B5 1.46957 B6 1.08328 B7 1.0824 B8 1.3017 B9 1.45411 B10 1.08474 B11 1.08905 B12 1.08911 B13 1.08053 B14 1.08362 B15 1.64879 B16 1.18761 B17 1.50545 B18 1.52481 B19 1.08989 B20 1.08978 B21 1.09034 B22 1.09723 B23 1.09705 B24 1.10241 A1 122.90621 A2 119.23736 A3 120.65809 A4 114.94865 A5 118.49404 A6 122.21949 A7 124.21541 A8 121.98643 A9 104.66155 A10 109.84599 A11 109.83772 A12 120.44863 A13 120.16225 A14 108.03172 A15 116.74614 A16 116.79611 A17 113.52991 A18 111.22048 A19 111.23083 A20 109.59368 A21 107.18046 A22 107.06003 A23 109.3098 D1 0.34992 D2 0.97195 D3 -2.03883 D4 -176.19594 D5 179.91338 D6 -178.93086 D7 -1.12323 D8 -179.43067 D9 -60.92094 D10 62.08154 D11 -179.97284 D12 177.76371 D13 130.28975 D14 42.45009 D15 -139.25802 D16 -179.1916 D17 -60.0907 D18 60.25953 D19 -179.93708 D20 -55.85232 D21 56.80423 D22 -125.09032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4677 estimate D2E/DX2 ! ! R2 R(1,6) 1.4696 estimate D2E/DX2 ! ! R3 R(1,16) 1.6488 estimate D2E/DX2 ! ! R4 R(1,25) 1.1024 estimate D2E/DX2 ! ! R5 R(2,3) 1.355 estimate D2E/DX2 ! ! R6 R(2,15) 1.0836 estimate D2E/DX2 ! ! R7 R(3,4) 1.4249 estimate D2E/DX2 ! ! R8 R(3,14) 1.0805 estimate D2E/DX2 ! ! R9 R(4,5) 1.4287 estimate D2E/DX2 ! ! R10 R(4,9) 1.3017 estimate D2E/DX2 ! ! R11 R(5,6) 1.3507 estimate D2E/DX2 ! ! R12 R(5,8) 1.0824 estimate D2E/DX2 ! ! R13 R(6,7) 1.0833 estimate D2E/DX2 ! ! R14 R(9,10) 1.4541 estimate D2E/DX2 ! ! R15 R(10,11) 1.0847 estimate D2E/DX2 ! ! R16 R(10,12) 1.089 estimate D2E/DX2 ! ! R17 R(10,13) 1.0891 estimate D2E/DX2 ! ! R18 R(16,17) 1.1876 estimate D2E/DX2 ! ! R19 R(16,18) 1.5054 estimate D2E/DX2 ! ! R20 R(18,19) 1.5248 estimate D2E/DX2 ! ! R21 R(18,23) 1.0972 estimate D2E/DX2 ! ! R22 R(18,24) 1.097 estimate D2E/DX2 ! ! R23 R(19,20) 1.0899 estimate D2E/DX2 ! ! R24 R(19,21) 1.0898 estimate D2E/DX2 ! ! R25 R(19,22) 1.0903 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9487 estimate D2E/DX2 ! ! A2 A(2,1,16) 108.0317 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.3098 estimate D2E/DX2 ! ! A4 A(6,1,16) 116.7431 estimate D2E/DX2 ! ! A5 A(6,1,25) 109.0989 estimate D2E/DX2 ! ! A6 A(16,1,25) 97.1316 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.9062 estimate D2E/DX2 ! ! A8 A(1,2,15) 116.884 estimate D2E/DX2 ! ! A9 A(3,2,15) 120.1622 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2374 estimate D2E/DX2 ! ! A11 A(2,3,14) 120.3072 estimate D2E/DX2 ! ! A12 A(4,3,14) 120.4486 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.6581 estimate D2E/DX2 ! ! A14 A(3,4,9) 124.2154 estimate D2E/DX2 ! ! A15 A(5,4,9) 115.1264 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.9756 estimate D2E/DX2 ! ! A17 A(4,5,8) 117.7914 estimate D2E/DX2 ! ! A18 A(6,5,8) 122.2195 estimate D2E/DX2 ! ! A19 A(1,6,5) 122.2245 estimate D2E/DX2 ! ! A20 A(1,6,7) 118.494 estimate D2E/DX2 ! ! A21 A(5,6,7) 119.2707 estimate D2E/DX2 ! ! A22 A(4,9,10) 121.9864 estimate D2E/DX2 ! ! A23 A(9,10,11) 104.6615 estimate D2E/DX2 ! ! A24 A(9,10,12) 109.846 estimate D2E/DX2 ! ! A25 A(9,10,13) 109.8377 estimate D2E/DX2 ! ! A26 A(11,10,12) 110.3902 estimate D2E/DX2 ! ! A27 A(11,10,13) 110.375 estimate D2E/DX2 ! ! A28 A(12,10,13) 111.5131 estimate D2E/DX2 ! ! A29 A(1,16,17) 116.7461 estimate D2E/DX2 ! ! A30 A(1,16,18) 116.7961 estimate D2E/DX2 ! ! A31 A(17,16,18) 126.4325 estimate D2E/DX2 ! ! A32 A(16,18,19) 113.5299 estimate D2E/DX2 ! ! A33 A(16,18,23) 107.1805 estimate D2E/DX2 ! ! A34 A(16,18,24) 107.06 estimate D2E/DX2 ! ! A35 A(19,18,23) 111.3146 estimate D2E/DX2 ! ! A36 A(19,18,24) 111.9049 estimate D2E/DX2 ! ! A37 A(23,18,24) 105.3769 estimate D2E/DX2 ! ! A38 A(18,19,20) 111.2205 estimate D2E/DX2 ! ! A39 A(18,19,21) 111.2308 estimate D2E/DX2 ! ! A40 A(18,19,22) 109.5937 estimate D2E/DX2 ! ! A41 A(20,19,21) 107.9375 estimate D2E/DX2 ! ! A42 A(20,19,22) 108.4022 estimate D2E/DX2 ! ! A43 A(21,19,22) 108.3624 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -2.0388 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -179.5319 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 130.2897 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -47.2033 estimate D2E/DX2 ! ! D5 D(25,1,2,3) -125.0903 estimate D2E/DX2 ! ! D6 D(25,1,2,15) 57.4166 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 2.5988 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -176.1959 estimate D2E/DX2 ! ! D9 D(16,1,6,5) -125.4777 estimate D2E/DX2 ! ! D10 D(16,1,6,7) 55.7276 estimate D2E/DX2 ! ! D11 D(25,1,6,5) 125.7629 estimate D2E/DX2 ! ! D12 D(25,1,6,7) -53.0318 estimate D2E/DX2 ! ! D13 D(2,1,16,17) 42.4501 estimate D2E/DX2 ! ! D14 D(2,1,16,18) -139.258 estimate D2E/DX2 ! ! D15 D(6,1,16,17) 173.8079 estimate D2E/DX2 ! ! D16 D(6,1,16,18) -7.9002 estimate D2E/DX2 ! ! D17 D(25,1,16,17) -70.5789 estimate D2E/DX2 ! ! D18 D(25,1,16,18) 107.713 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.3499 estimate D2E/DX2 ! ! D20 D(1,2,3,14) -178.7067 estimate D2E/DX2 ! ! D21 D(15,2,3,4) 177.7637 estimate D2E/DX2 ! ! D22 D(15,2,3,14) -1.2929 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.972 estimate D2E/DX2 ! ! D24 D(2,3,4,9) -178.9309 estimate D2E/DX2 ! ! D25 D(14,3,4,5) -179.9728 estimate D2E/DX2 ! ! D26 D(14,3,4,9) 0.1243 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -0.418 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 178.273 estimate D2E/DX2 ! ! D29 D(9,4,5,6) 179.4933 estimate D2E/DX2 ! ! D30 D(9,4,5,8) -1.8157 estimate D2E/DX2 ! ! D31 D(3,4,9,10) -1.1232 estimate D2E/DX2 ! ! D32 D(5,4,9,10) 178.9691 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -1.4554 estimate D2E/DX2 ! ! D34 D(4,5,6,7) 177.3303 estimate D2E/DX2 ! ! D35 D(8,5,6,1) 179.9134 estimate D2E/DX2 ! ! D36 D(8,5,6,7) -1.3009 estimate D2E/DX2 ! ! D37 D(4,9,10,11) -179.4307 estimate D2E/DX2 ! ! D38 D(4,9,10,12) -60.9209 estimate D2E/DX2 ! ! D39 D(4,9,10,13) 62.0815 estimate D2E/DX2 ! ! D40 D(1,16,18,19) -179.1916 estimate D2E/DX2 ! ! D41 D(1,16,18,23) -55.8523 estimate D2E/DX2 ! ! D42 D(1,16,18,24) 56.8042 estimate D2E/DX2 ! ! D43 D(17,16,18,19) -1.0876 estimate D2E/DX2 ! ! D44 D(17,16,18,23) 122.2517 estimate D2E/DX2 ! ! D45 D(17,16,18,24) -125.0917 estimate D2E/DX2 ! ! D46 D(16,18,19,20) -60.0907 estimate D2E/DX2 ! ! D47 D(16,18,19,21) 60.2595 estimate D2E/DX2 ! ! D48 D(16,18,19,22) -179.9371 estimate D2E/DX2 ! ! D49 D(23,18,19,20) 178.8636 estimate D2E/DX2 ! ! D50 D(23,18,19,21) -60.7861 estimate D2E/DX2 ! ! D51 D(23,18,19,22) 59.0172 estimate D2E/DX2 ! ! D52 D(24,18,19,20) 61.2392 estimate D2E/DX2 ! ! D53 D(24,18,19,21) -178.4106 estimate D2E/DX2 ! ! D54 D(24,18,19,22) -58.6072 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 1.467670 3 6 0 1.137578 0.000000 2.203777 4 6 0 2.397368 0.007594 1.537991 5 6 0 2.467203 0.035989 0.111255 6 6 0 1.331599 0.047404 -0.619875 7 1 0 1.397183 0.112943 -1.699184 8 1 0 3.447962 0.069524 -0.345449 9 8 0 3.547446 -0.011800 2.147395 10 6 0 3.650582 -0.019545 3.597821 11 1 0 4.716822 -0.025524 3.797227 12 1 0 3.193308 0.880716 4.005807 13 1 0 3.185181 -0.919821 3.996642 14 1 0 1.088710 -0.021056 3.282998 15 1 0 -0.965578 -0.042275 1.957666 16 6 0 -1.013830 -1.195901 -0.510372 17 8 0 -2.045121 -1.305449 0.068292 18 6 0 -0.558367 -2.014901 -1.688579 19 6 0 -1.559570 -3.085178 -2.109466 20 1 0 -1.747190 -3.790134 -1.299713 21 1 0 -2.513051 -2.642497 -2.396742 22 1 0 -1.166521 -3.638112 -2.963053 23 1 0 -0.353098 -1.316023 -2.509154 24 1 0 0.414843 -2.446398 -1.423654 25 1 0 -0.598090 0.851301 -0.364542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467670 0.000000 3 C 2.480064 1.354968 0.000000 4 C 2.848306 2.398411 1.424921 0.000000 5 C 2.469973 2.815715 2.479485 1.428727 0.000000 6 C 1.469574 2.476539 2.830707 2.407039 1.350659 7 H 2.202749 3.463212 3.913215 3.389804 2.104413 8 H 3.465921 3.896239 3.441113 2.157529 1.082400 9 O 4.146784 3.611999 2.410557 1.301702 2.305445 10 C 5.125568 4.226663 2.873836 2.411261 3.682338 11 H 6.055410 5.260789 3.918000 3.238072 4.318675 12 H 5.198015 4.173130 2.872107 2.736051 4.050719 13 H 5.192745 4.169790 2.872824 2.743303 4.065132 14 H 3.458874 2.116873 1.080532 2.181389 3.458823 15 H 2.183251 1.083617 2.117929 3.389399 3.898634 16 C 1.648791 2.524021 3.664061 4.156978 3.744539 17 O 2.427217 2.800889 4.048959 4.860022 4.707693 18 C 2.687545 3.785962 4.699627 4.820541 4.074264 19 C 4.049744 4.974583 5.949537 6.206975 5.557714 20 H 4.371160 5.007614 5.912820 6.297036 5.864398 21 H 4.363781 5.313369 6.440082 6.827688 6.186055 22 H 4.834906 5.850465 6.726133 6.800873 6.012848 23 H 2.855249 4.203775 5.115247 5.069163 4.080267 24 H 2.860725 3.810080 4.434576 4.327103 3.567965 25 H 1.102413 2.106994 3.214579 3.647498 3.207357 6 7 8 9 10 6 C 0.000000 7 H 1.083284 0.000000 8 H 2.134196 2.457678 0.000000 9 O 3.545599 4.408556 2.496154 0.000000 10 C 4.813640 5.757919 3.949477 1.454109 0.000000 11 H 5.565595 6.422594 4.333682 2.022269 1.084743 12 H 5.055423 6.030129 4.433543 2.091816 1.089047 13 H 5.067891 6.058546 4.461122 2.091758 1.089106 14 H 3.911023 4.993521 4.328961 2.708332 2.581144 15 H 3.453807 4.356522 4.979576 4.517114 4.898935 16 C 2.656847 2.989871 4.640699 5.410274 6.325963 17 O 3.702165 4.121318 5.677649 6.105162 6.822915 18 C 2.994529 2.889984 4.711634 5.965301 7.045759 19 C 4.515618 4.374779 6.175700 7.324488 8.313658 20 H 4.966670 5.027988 6.541955 7.361489 8.206042 21 H 5.017385 4.834146 6.862692 8.018689 8.989162 22 H 5.031314 4.715968 6.472393 7.841448 8.907502 23 H 2.875154 2.400308 4.587965 6.212785 7.416566 24 H 2.775887 2.755201 4.085609 5.337870 6.447855 25 H 2.105978 2.511484 4.120931 4.923437 5.874513 11 12 13 14 15 11 H 0.000000 12 H 1.784901 0.000000 13 H 1.784785 1.800579 0.000000 14 H 3.664376 2.401037 2.390033 0.000000 15 H 5.972767 4.726852 4.707049 2.444802 0.000000 16 C 7.263992 6.512160 6.166125 4.493395 2.724775 17 O 7.827327 6.908291 6.552611 4.669572 2.516100 18 C 7.866340 7.408488 6.894570 5.604004 4.165595 19 C 9.145687 8.701421 8.030317 6.743953 5.114063 20 H 9.051770 8.624030 7.785779 6.576436 5.026716 21 H 9.873442 9.271903 8.735721 7.218316 5.302518 22 H 9.662604 9.380455 8.646605 7.561900 6.097861 23 H 8.193895 7.736108 7.416318 6.107764 4.685088 24 H 7.185071 6.947561 6.275732 5.337505 4.372493 25 H 6.807160 5.785802 6.039034 4.112280 2.515189 16 17 18 19 20 16 C 0.000000 17 O 1.187609 0.000000 18 C 1.505449 2.408392 0.000000 19 C 2.534620 2.854088 1.524810 0.000000 20 H 2.809078 2.851992 2.171628 1.089892 0.000000 21 H 2.810461 2.843070 2.171672 1.089780 1.762693 22 H 3.464585 3.924577 2.151500 1.090338 1.768330 23 H 2.108583 3.083225 1.097228 2.178355 3.086659 24 H 2.106878 3.095011 1.097048 2.185563 2.548603 25 H 2.094074 2.633025 3.157494 4.411924 4.872155 21 22 23 24 25 21 H 0.000000 22 H 1.767796 0.000000 23 H 2.537236 2.501955 0.000000 24 H 3.091589 2.508116 1.745220 0.000000 25 H 4.472532 5.218257 3.058869 3.608680 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 -0.637656 0.242339 -0.932969 2 6 0 0.276970 1.295563 -0.476643 3 6 0 1.537961 1.041739 -0.050718 4 6 0 2.014073 -0.301280 -0.046594 5 6 0 1.183806 -1.369979 -0.504632 6 6 0 -0.068833 -1.112669 -0.939335 7 1 0 -0.673031 -1.924991 -1.324799 8 1 0 1.602200 -2.368240 -0.508078 9 8 0 3.198364 -0.656781 0.360226 10 6 0 4.172361 0.312302 0.836294 11 1 0 5.046558 -0.278290 1.088578 12 1 0 4.408466 1.019666 0.042623 13 1 0 3.788334 0.818238 1.721000 14 1 0 2.168931 1.847458 0.296044 15 1 0 -0.112926 2.306306 -0.452048 16 6 0 -2.074988 0.439950 -0.149682 17 8 0 -2.478713 1.552010 -0.046034 18 6 0 -2.764887 -0.809846 0.328258 19 6 0 -4.095079 -0.542715 1.024157 20 1 0 -3.961089 0.088886 1.902218 21 1 0 -4.796882 -0.044086 0.355979 22 1 0 -4.536752 -1.487032 1.343573 23 1 0 -2.895229 -1.462023 -0.544430 24 1 0 -2.059318 -1.336833 0.982453 25 1 0 -0.998836 0.486683 -1.945471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2239795 0.4491414 0.4158926 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 676.5170143248 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 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= 11174700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1501 208. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1585 239. Error on total polarization charges = 0.01608 SCF Done: E(RB3LYP) = -539.277273309 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0043 ********************************************************************** 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 -- -19.26041 -19.19166 -10.35406 -10.34212 -10.28195 Alpha occ. eigenvalues -- -10.27775 -10.27235 -10.27071 -10.25688 -10.25336 Alpha occ. eigenvalues -- -10.23378 -10.19590 -1.17784 -1.13507 -0.94461 Alpha occ. eigenvalues -- -0.85581 -0.84793 -0.82714 -0.78758 -0.71374 Alpha occ. eigenvalues -- -0.69050 -0.68302 -0.61942 -0.59985 -0.57418 Alpha occ. eigenvalues -- -0.56929 -0.55149 -0.53632 -0.52531 -0.51187 Alpha occ. eigenvalues -- -0.51121 -0.50543 -0.48927 -0.47357 -0.45342 Alpha occ. eigenvalues -- -0.44132 -0.43482 -0.42367 -0.41138 -0.40410 Alpha occ. eigenvalues -- -0.39549 -0.37399 -0.35029 -0.31943 Alpha virt. eigenvalues -- -0.16703 -0.08974 -0.07978 -0.03456 -0.01785 Alpha virt. eigenvalues -- -0.01249 -0.00660 -0.00401 0.00211 0.01124 Alpha virt. eigenvalues -- 0.01408 0.02039 0.02324 0.03025 0.03443 Alpha virt. eigenvalues -- 0.04124 0.04624 0.05378 0.05932 0.06584 Alpha virt. eigenvalues -- 0.06630 0.07398 0.08236 0.08681 0.09235 Alpha virt. eigenvalues -- 0.09685 0.09887 0.10323 0.10615 0.11084 Alpha virt. eigenvalues -- 0.11564 0.11855 0.12277 0.12735 0.13632 Alpha virt. eigenvalues -- 0.14126 0.14550 0.14881 0.15536 0.15947 Alpha virt. eigenvalues -- 0.16212 0.16612 0.17443 0.17811 0.18064 Alpha virt. eigenvalues -- 0.18336 0.18819 0.19352 0.19729 0.19943 Alpha virt. eigenvalues -- 0.20207 0.20922 0.21609 0.21875 0.22184 Alpha virt. eigenvalues -- 0.22755 0.23168 0.23498 0.23772 0.24154 Alpha virt. eigenvalues -- 0.24700 0.25216 0.26573 0.26972 0.28202 Alpha virt. eigenvalues -- 0.28711 0.29563 0.29631 0.30048 0.31574 Alpha virt. eigenvalues -- 0.32732 0.33196 0.34092 0.36648 0.36850 Alpha virt. eigenvalues -- 0.38683 0.39602 0.40927 0.41507 0.42087 Alpha virt. eigenvalues -- 0.44123 0.44331 0.45922 0.46581 0.46656 Alpha virt. eigenvalues -- 0.46869 0.47889 0.48421 0.49371 0.50563 Alpha virt. eigenvalues -- 0.51030 0.51694 0.51903 0.52481 0.54077 Alpha virt. eigenvalues -- 0.55178 0.55780 0.55933 0.56281 0.57386 Alpha virt. eigenvalues -- 0.58068 0.59414 0.59743 0.60847 0.60927 Alpha virt. eigenvalues -- 0.61512 0.61859 0.62861 0.63950 0.64419 Alpha virt. eigenvalues -- 0.64884 0.66127 0.66696 0.67392 0.68720 Alpha virt. eigenvalues -- 0.69137 0.69457 0.70060 0.70721 0.71806 Alpha virt. eigenvalues -- 0.72951 0.73973 0.74801 0.75682 0.76014 Alpha virt. eigenvalues -- 0.76997 0.78546 0.78983 0.80025 0.81098 Alpha virt. eigenvalues -- 0.83454 0.86382 0.86950 0.87256 0.89196 Alpha virt. eigenvalues -- 0.91015 0.91529 0.92143 0.94286 0.96253 Alpha virt. eigenvalues -- 0.97973 0.99996 1.00360 1.01274 1.02936 Alpha virt. eigenvalues -- 1.05222 1.05519 1.08492 1.08883 1.09921 Alpha virt. eigenvalues -- 1.10397 1.12181 1.13109 1.13546 1.14805 Alpha virt. eigenvalues -- 1.16032 1.16632 1.18478 1.18870 1.20759 Alpha virt. eigenvalues -- 1.21565 1.24237 1.25542 1.25937 1.27280 Alpha virt. eigenvalues -- 1.28728 1.29480 1.30307 1.30660 1.30957 Alpha virt. eigenvalues -- 1.31821 1.32735 1.34368 1.35660 1.38460 Alpha virt. eigenvalues -- 1.39411 1.42548 1.43847 1.44354 1.46213 Alpha virt. eigenvalues -- 1.50371 1.51861 1.53544 1.56234 1.57260 Alpha virt. eigenvalues -- 1.59202 1.60761 1.63300 1.65818 1.66825 Alpha virt. eigenvalues -- 1.69146 1.71356 1.71777 1.75032 1.75763 Alpha virt. eigenvalues -- 1.77472 1.78277 1.78835 1.82063 1.85596 Alpha virt. eigenvalues -- 1.87238 1.90822 1.92405 1.94762 1.96781 Alpha virt. eigenvalues -- 2.00384 2.04223 2.08368 2.11426 2.11663 Alpha virt. eigenvalues -- 2.13287 2.14222 2.15704 2.16837 2.17346 Alpha virt. eigenvalues -- 2.19925 2.23146 2.26235 2.28060 2.29031 Alpha virt. eigenvalues -- 2.29680 2.30508 2.31767 2.33069 2.33736 Alpha virt. eigenvalues -- 2.34112 2.39173 2.41647 2.42963 2.46067 Alpha virt. eigenvalues -- 2.47042 2.50497 2.54947 2.56550 2.58075 Alpha virt. eigenvalues -- 2.58899 2.60787 2.61789 2.65478 2.67006 Alpha virt. eigenvalues -- 2.70384 2.71250 2.72137 2.75006 2.76539 Alpha virt. eigenvalues -- 2.78117 2.79203 2.80289 2.82300 2.83318 Alpha virt. eigenvalues -- 2.85942 2.89593 2.90322 2.92496 2.94383 Alpha virt. eigenvalues -- 2.99263 3.00834 3.02041 3.05858 3.07805 Alpha virt. eigenvalues -- 3.08053 3.09844 3.11458 3.12962 3.17910 Alpha virt. eigenvalues -- 3.19286 3.20745 3.22221 3.22800 3.23358 Alpha virt. eigenvalues -- 3.27085 3.27838 3.28398 3.29198 3.30146 Alpha virt. eigenvalues -- 3.32725 3.34642 3.34759 3.37075 3.37758 Alpha virt. eigenvalues -- 3.39730 3.39952 3.42213 3.43529 3.44308 Alpha virt. eigenvalues -- 3.45580 3.47296 3.49447 3.49962 3.52173 Alpha virt. eigenvalues -- 3.52357 3.52705 3.54752 3.56371 3.57201 Alpha virt. eigenvalues -- 3.58837 3.61399 3.62814 3.64991 3.65206 Alpha virt. eigenvalues -- 3.67532 3.70134 3.72907 3.73822 3.75478 Alpha virt. eigenvalues -- 3.77277 3.82090 3.84038 3.84208 3.86763 Alpha virt. eigenvalues -- 3.89380 3.92520 3.93908 3.94260 4.00887 Alpha virt. eigenvalues -- 4.07064 4.11344 4.12629 4.17070 4.20653 Alpha virt. eigenvalues -- 4.21532 4.22276 4.27751 4.34971 4.45830 Alpha virt. eigenvalues -- 4.48314 4.53351 4.63757 4.79148 4.95339 Alpha virt. eigenvalues -- 5.04782 5.07622 5.26846 5.38614 5.88914 Alpha virt. eigenvalues -- 5.98714 6.77695 6.79935 6.88766 6.95412 Alpha virt. eigenvalues -- 6.97801 7.01169 7.17239 7.19046 7.34505 Alpha virt. eigenvalues -- 7.44448 23.66637 23.85295 23.87404 23.89878 Alpha virt. eigenvalues -- 23.93363 23.95468 23.99554 24.01125 24.05264 Alpha virt. eigenvalues -- 24.21066 49.95900 49.96854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.000713 -2.069022 0.661746 -1.735391 1.224918 -1.890167 2 C -2.069022 8.373452 -0.915709 0.681050 -1.570837 1.169969 3 C 0.661746 -0.915709 7.348184 -0.391074 -0.135567 -1.105699 4 C -1.735391 0.681050 -0.391074 6.659823 -0.742175 0.809616 5 C 1.224918 -1.570837 -0.135567 -0.742175 8.407776 -0.944276 6 C -1.890167 1.169969 -1.105699 0.809616 -0.944276 7.647531 7 H -0.057046 0.001230 0.001069 0.010679 -0.020566 0.410547 8 H 0.013958 -0.001658 0.010218 -0.078537 0.463968 -0.054457 9 O -0.019124 0.014298 0.129370 0.483326 -0.587214 -0.010815 10 C -0.016707 -0.063869 -0.174039 -0.040152 0.111628 0.040607 11 H -0.000277 0.004299 0.005159 0.006554 -0.007722 -0.000035 12 H -0.000454 -0.000965 0.004801 -0.017088 0.009218 -0.001404 13 H 0.002713 0.011062 0.003549 -0.029521 0.008306 -0.002138 14 H 0.029946 -0.023660 0.475574 -0.112321 -0.001996 -0.004827 15 H -0.025027 0.426769 -0.049901 0.006823 -0.010155 0.017385 16 C -1.414765 0.207768 0.145343 0.170319 0.049556 0.608987 17 O -0.098319 0.049549 0.016130 0.003479 0.000114 -0.109044 18 C 0.169201 0.075809 -0.074274 -0.002052 -0.039071 -0.088915 19 C -0.054234 -0.015263 0.004919 -0.005547 0.003526 -0.079457 20 H 0.000235 -0.002224 0.000668 0.000018 -0.000074 0.000632 21 H -0.002859 0.000585 -0.000062 -0.000055 -0.000091 0.002766 22 H 0.005118 -0.000164 0.000092 -0.000149 0.000725 -0.002566 23 H 0.025073 -0.004607 0.005314 -0.002095 0.022060 -0.052455 24 H 0.016439 -0.010318 0.000966 -0.005247 -0.014954 0.030057 25 H 0.549296 -0.050448 0.001968 -0.011894 0.012330 -0.097434 7 8 9 10 11 12 1 C -0.057046 0.013958 -0.019124 -0.016707 -0.000277 -0.000454 2 C 0.001230 -0.001658 0.014298 -0.063869 0.004299 -0.000965 3 C 0.001069 0.010218 0.129370 -0.174039 0.005159 0.004801 4 C 0.010679 -0.078537 0.483326 -0.040152 0.006554 -0.017088 5 C -0.020566 0.463968 -0.587214 0.111628 -0.007722 0.009218 6 C 0.410547 -0.054457 -0.010815 0.040607 -0.000035 -0.001404 7 H 0.507795 -0.006103 -0.000547 -0.000043 -0.000000 -0.000002 8 H -0.006103 0.497973 0.010317 -0.000533 -0.000023 0.000073 9 O -0.000547 0.010317 8.228276 0.185815 -0.036395 -0.024036 10 C -0.000043 -0.000533 0.185815 4.916066 0.404071 0.407588 11 H -0.000000 -0.000023 -0.036395 0.404071 0.485474 -0.019696 12 H -0.000002 0.000073 -0.024036 0.407588 -0.019696 0.493124 13 H -0.000001 0.000069 -0.023524 0.407624 -0.019744 -0.031970 14 H 0.000075 -0.000208 -0.004723 0.000358 0.000272 -0.001095 15 H -0.000210 0.000067 -0.000268 0.000246 -0.000001 0.000025 16 C 0.008093 -0.000370 -0.004204 -0.002208 -0.000025 0.000093 17 O -0.000108 0.000011 -0.000000 -0.000152 0.000000 -0.000005 18 C -0.007763 -0.000121 -0.000281 -0.000279 -0.000005 -0.000061 19 C 0.000699 -0.000151 -0.000054 -0.000309 -0.000000 -0.000000 20 H 0.000008 0.000000 0.000001 0.000005 0.000000 0.000000 21 H -0.000030 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 H 0.000027 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.001782 0.000007 0.000016 0.000014 0.000000 0.000000 24 H -0.002230 0.000014 -0.000021 -0.000000 -0.000000 -0.000000 25 H -0.003671 -0.000208 0.000193 -0.000034 -0.000000 -0.000008 13 14 15 16 17 18 1 C 0.002713 0.029946 -0.025027 -1.414765 -0.098319 0.169201 2 C 0.011062 -0.023660 0.426769 0.207768 0.049549 0.075809 3 C 0.003549 0.475574 -0.049901 0.145343 0.016130 -0.074274 4 C -0.029521 -0.112321 0.006823 0.170319 0.003479 -0.002052 5 C 0.008306 -0.001996 -0.010155 0.049556 0.000114 -0.039071 6 C -0.002138 -0.004827 0.017385 0.608987 -0.109044 -0.088915 7 H -0.000001 0.000075 -0.000210 0.008093 -0.000108 -0.007763 8 H 0.000069 -0.000208 0.000067 -0.000370 0.000011 -0.000121 9 O -0.023524 -0.004723 -0.000268 -0.004204 -0.000000 -0.000281 10 C 0.407624 0.000358 0.000246 -0.002208 -0.000152 -0.000279 11 H -0.019744 0.000272 -0.000001 -0.000025 0.000000 -0.000005 12 H -0.031970 -0.001095 0.000025 0.000093 -0.000005 -0.000061 13 H 0.493529 -0.000982 0.000036 -0.000054 0.000006 0.000183 14 H -0.000982 0.506961 -0.005783 -0.003372 0.000122 0.000383 15 H 0.000036 -0.005783 0.485926 -0.019418 0.004791 0.003145 16 C -0.000054 -0.003372 -0.019418 6.044095 0.396001 -0.183179 17 O 0.000006 0.000122 0.004791 0.396001 8.108708 0.031527 18 C 0.000183 0.000383 0.003145 -0.183179 0.031527 5.413713 19 C 0.000005 -0.000051 0.000487 -0.059695 -0.011716 0.117136 20 H -0.000000 -0.000000 0.000015 -0.010290 0.000427 -0.046930 21 H 0.000000 0.000000 -0.000007 0.006604 0.000078 -0.042706 22 H 0.000000 0.000000 -0.000001 0.015392 0.000500 -0.019869 23 H -0.000000 -0.000001 0.000024 -0.060300 -0.001228 0.401219 24 H -0.000000 -0.000004 -0.000023 -0.041998 -0.001637 0.414550 25 H 0.000005 -0.000235 -0.003854 -0.078318 -0.006885 0.005980 19 20 21 22 23 24 1 C -0.054234 0.000235 -0.002859 0.005118 0.025073 0.016439 2 C -0.015263 -0.002224 0.000585 -0.000164 -0.004607 -0.010318 3 C 0.004919 0.000668 -0.000062 0.000092 0.005314 0.000966 4 C -0.005547 0.000018 -0.000055 -0.000149 -0.002095 -0.005247 5 C 0.003526 -0.000074 -0.000091 0.000725 0.022060 -0.014954 6 C -0.079457 0.000632 0.002766 -0.002566 -0.052455 0.030057 7 H 0.000699 0.000008 -0.000030 0.000027 0.001782 -0.002230 8 H -0.000151 0.000000 -0.000000 -0.000000 0.000007 0.000014 9 O -0.000054 0.000001 -0.000000 -0.000000 0.000016 -0.000021 10 C -0.000309 0.000005 -0.000000 -0.000000 0.000014 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000005 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000051 -0.000000 0.000000 0.000000 -0.000001 -0.000004 15 H 0.000487 0.000015 -0.000007 -0.000001 0.000024 -0.000023 16 C -0.059695 -0.010290 0.006604 0.015392 -0.060300 -0.041998 17 O -0.011716 0.000427 0.000078 0.000500 -0.001228 -0.001637 18 C 0.117136 -0.046930 -0.042706 -0.019869 0.401219 0.414550 19 C 5.478513 0.430977 0.409570 0.378320 0.003876 -0.047143 20 H 0.430977 0.536255 -0.028201 -0.025112 0.006448 -0.005500 21 H 0.409570 -0.028201 0.533778 -0.025081 -0.004900 0.006288 22 H 0.378320 -0.025112 -0.025081 0.541972 -0.004500 -0.004243 23 H 0.003876 0.006448 -0.004900 -0.004500 0.533258 -0.033671 24 H -0.047143 -0.005500 0.006288 -0.004243 -0.033671 0.531642 25 H -0.001492 -0.000010 0.000054 0.000005 -0.000645 0.000314 25 1 C 0.549296 2 C -0.050448 3 C 0.001968 4 C -0.011894 5 C 0.012330 6 C -0.097434 7 H -0.003671 8 H -0.000208 9 O 0.000193 10 C -0.000034 11 H -0.000000 12 H -0.000008 13 H 0.000005 14 H -0.000235 15 H -0.003854 16 C -0.078318 17 O -0.006885 18 C 0.005980 19 C -0.001492 20 H -0.000010 21 H 0.000054 22 H 0.000005 23 H -0.000645 24 H 0.000314 25 H 0.483983 Mulliken charges: 1 1 C 0.684038 2 C -0.287097 3 C 0.031255 4 C 0.341610 5 C -0.239428 6 C -0.294407 7 H 0.156315 8 H 0.145695 9 O -0.340403 10 C -0.175696 11 H 0.178094 12 H 0.181862 13 H 0.180847 14 H 0.145568 15 H 0.168910 16 C 0.225945 17 O -0.382348 18 C -0.127341 19 C -0.552917 20 H 0.142653 21 H 0.144268 22 H 0.139534 23 H 0.165311 24 H 0.166721 25 H 0.201010 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.885047 2 C -0.118187 3 C 0.176822 4 C 0.341610 5 C -0.093732 6 C -0.138091 9 O -0.340403 10 C 0.365107 16 C 0.225945 17 O -0.382348 18 C 0.204692 19 C -0.126462 Electronic spatial extent (au): = 2736.9948 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8001 Y= -1.4136 Z= -0.7983 Tot= 5.0672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3249 YY= -62.7435 ZZ= -64.0771 XY= 12.5587 XZ= 6.4356 YZ= 1.5329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3903 YY= -9.0283 ZZ= -10.3620 XY= 12.5587 XZ= 6.4356 YZ= 1.5329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 103.7955 YYY= -6.0929 ZZZ= 0.5309 XYY= 15.9916 XXY= -5.8399 XXZ= 27.6298 XZZ= 0.7474 YZZ= 0.9763 YYZ= -4.0548 XYZ= 4.7725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2164.0529 YYYY= -443.0111 ZZZZ= -254.0695 XXXY= 111.0821 XXXZ= 108.1582 YYYX= 11.0644 YYYZ= 8.8940 ZZZX= 28.0073 ZZZY= 0.5590 XXYY= -541.9860 XXZZ= -469.0543 YYZZ= -120.3535 XXYZ= 3.1844 YYXZ= 4.6861 ZZXY= 0.1273 N-N= 6.765170143248D+02 E-N=-2.594480322720D+03 KE= 5.369780608548D+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 -0.002838639 -0.003324610 -0.001428359 2 6 0.000689711 -0.000313045 0.001020707 3 6 -0.000780376 0.000276526 0.000213949 4 6 -0.000660623 -0.000374047 -0.000421623 5 6 -0.000523525 0.000581172 -0.000072984 6 6 0.000984759 -0.000369437 -0.000881165 7 1 -0.000039011 -0.000055972 0.000495669 8 1 -0.000452590 -0.000001360 -0.000126641 9 8 0.000158932 -0.000054081 -0.000225681 10 6 -0.000476273 -0.000061117 0.000399430 11 1 -0.000210373 0.000018181 -0.000215179 12 1 -0.000010907 -0.000348166 -0.000249752 13 1 0.000049744 0.000556746 -0.000242863 14 1 -0.000048522 -0.000017626 -0.000358974 15 1 0.000821804 0.000154637 0.000198493 16 6 0.009977414 0.004564647 -0.001334010 17 8 -0.006618235 -0.001884661 0.002137352 18 6 -0.000228592 0.000321339 0.000472071 19 6 0.000427297 0.000195658 0.000071771 20 1 0.000134653 -0.000197568 0.000175546 21 1 -0.000137182 0.000158491 -0.000171582 22 1 -0.000018329 -0.000031604 -0.000022176 23 1 -0.000094892 -0.000415685 0.000611793 24 1 -0.000708113 0.000150412 -0.000037895 25 1 0.000601866 0.000471170 -0.000007898 ------------------------------------------------------------------- Cartesian Forces: Max 0.009977414 RMS 0.001656211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006959496 RMS 0.000895603 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00438 0.00488 0.00694 0.00976 Eigenvalues --- 0.01282 0.01697 0.01782 0.01875 0.02046 Eigenvalues --- 0.02105 0.02277 0.02336 0.02992 0.03990 Eigenvalues --- 0.04295 0.05220 0.05547 0.05709 0.06232 Eigenvalues --- 0.07344 0.09760 0.10142 0.10737 0.12988 Eigenvalues --- 0.15981 0.15994 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17994 0.20494 0.20705 0.21894 0.21998 Eigenvalues --- 0.23355 0.24986 0.25000 0.25000 0.25000 Eigenvalues --- 0.29908 0.31812 0.33417 0.33991 0.34011 Eigenvalues --- 0.34217 0.34774 0.34825 0.34838 0.34916 Eigenvalues --- 0.34923 0.35280 0.35427 0.35561 0.35600 Eigenvalues --- 0.35706 0.35930 0.37712 0.39943 0.40868 Eigenvalues --- 0.50999 0.54482 0.66723 1.11304 RFO step: Lambda=-3.42573284D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04293930 RMS(Int)= 0.00087552 Iteration 2 RMS(Cart)= 0.00109621 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77349 0.00050 0.00000 0.00147 0.00147 2.77497 R2 2.77709 0.00002 0.00000 0.00018 0.00018 2.77727 R3 3.11576 -0.00442 0.00000 -0.02129 -0.02129 3.09447 R4 2.08326 0.00004 0.00000 0.00012 0.00012 2.08338 R5 2.56052 -0.00174 0.00000 -0.00323 -0.00323 2.55728 R6 2.04774 -0.00065 0.00000 -0.00183 -0.00183 2.04591 R7 2.69271 -0.00041 0.00000 -0.00109 -0.00109 2.69162 R8 2.04191 -0.00035 0.00000 -0.00098 -0.00098 2.04093 R9 2.69990 -0.00030 0.00000 -0.00081 -0.00081 2.69910 R10 2.45986 -0.00067 0.00000 -0.00100 -0.00100 2.45886 R11 2.55238 -0.00141 0.00000 -0.00254 -0.00254 2.54983 R12 2.04544 -0.00036 0.00000 -0.00099 -0.00099 2.04445 R13 2.04711 -0.00050 0.00000 -0.00141 -0.00141 2.04570 R14 2.74787 -0.00032 0.00000 -0.00085 -0.00085 2.74701 R15 2.04987 -0.00025 0.00000 -0.00069 -0.00069 2.04917 R16 2.05800 -0.00040 0.00000 -0.00114 -0.00114 2.05686 R17 2.05811 -0.00054 0.00000 -0.00155 -0.00155 2.05656 R18 2.24426 0.00696 0.00000 0.00625 0.00625 2.25051 R19 2.84489 -0.00118 0.00000 -0.00370 -0.00370 2.84119 R20 2.88147 -0.00040 0.00000 -0.00133 -0.00133 2.88014 R21 2.07346 -0.00072 0.00000 -0.00213 -0.00213 2.07133 R22 2.07312 -0.00071 0.00000 -0.00208 -0.00208 2.07104 R23 2.05960 0.00021 0.00000 0.00061 0.00061 2.06020 R24 2.05939 0.00025 0.00000 0.00072 0.00072 2.06010 R25 2.06044 0.00002 0.00000 0.00007 0.00007 2.06050 A1 2.00623 0.00042 0.00000 0.00176 0.00176 2.00799 A2 1.88551 0.00045 0.00000 0.00270 0.00270 1.88821 A3 1.90782 -0.00005 0.00000 0.00137 0.00136 1.90917 A4 2.03755 -0.00100 0.00000 -0.00606 -0.00606 2.03149 A5 1.90414 -0.00038 0.00000 -0.00530 -0.00529 1.89884 A6 1.69527 0.00059 0.00000 0.00641 0.00639 1.70166 A7 2.14512 -0.00023 0.00000 -0.00072 -0.00072 2.14439 A8 2.04001 0.00068 0.00000 0.00393 0.00393 2.04394 A9 2.09723 -0.00045 0.00000 -0.00310 -0.00310 2.09413 A10 2.08108 -0.00034 0.00000 -0.00162 -0.00162 2.07946 A11 2.09976 0.00010 0.00000 0.00037 0.00037 2.10013 A12 2.10223 0.00024 0.00000 0.00121 0.00121 2.10343 A13 2.10588 0.00076 0.00000 0.00290 0.00290 2.10878 A14 2.16797 -0.00102 0.00000 -0.00401 -0.00401 2.16395 A15 2.00934 0.00026 0.00000 0.00112 0.00112 2.01045 A16 2.09397 -0.00017 0.00000 -0.00065 -0.00065 2.09331 A17 2.05585 0.00039 0.00000 0.00226 0.00226 2.05811 A18 2.13313 -0.00022 0.00000 -0.00151 -0.00151 2.13162 A19 2.13322 -0.00045 0.00000 -0.00168 -0.00169 2.13153 A20 2.06811 0.00023 0.00000 0.00081 0.00081 2.06892 A21 2.08167 0.00023 0.00000 0.00082 0.00082 2.08249 A22 2.12906 -0.00179 0.00000 -0.00716 -0.00716 2.12191 A23 1.82669 -0.00013 0.00000 -0.00054 -0.00054 1.82615 A24 1.91717 -0.00016 0.00000 -0.00119 -0.00119 1.91598 A25 1.91703 -0.00007 0.00000 -0.00057 -0.00057 1.91645 A26 1.92667 0.00022 0.00000 0.00167 0.00167 1.92834 A27 1.92641 0.00021 0.00000 0.00161 0.00161 1.92802 A28 1.94627 -0.00007 0.00000 -0.00096 -0.00096 1.94531 A29 2.03760 0.00250 0.00000 0.00989 0.00986 2.04746 A30 2.03848 -0.00091 0.00000 -0.00374 -0.00377 2.03471 A31 2.20666 -0.00160 0.00000 -0.00651 -0.00653 2.20013 A32 1.98147 0.00036 0.00000 0.00159 0.00159 1.98306 A33 1.87065 -0.00017 0.00000 -0.00071 -0.00072 1.86994 A34 1.86855 -0.00014 0.00000 -0.00096 -0.00096 1.86759 A35 1.94281 -0.00004 0.00000 0.00030 0.00030 1.94311 A36 1.95311 -0.00013 0.00000 -0.00088 -0.00088 1.95223 A37 1.83917 0.00009 0.00000 0.00056 0.00056 1.83973 A38 1.94116 -0.00008 0.00000 -0.00029 -0.00029 1.94087 A39 1.94134 -0.00010 0.00000 -0.00047 -0.00047 1.94087 A40 1.91277 0.00004 0.00000 -0.00008 -0.00008 1.91270 A41 1.88387 0.00016 0.00000 0.00166 0.00166 1.88552 A42 1.89198 -0.00000 0.00000 -0.00025 -0.00025 1.89172 A43 1.89128 -0.00002 0.00000 -0.00056 -0.00056 1.89072 D1 -0.03558 0.00006 0.00000 0.00006 0.00006 -0.03552 D2 -3.13342 0.00004 0.00000 -0.00282 -0.00282 -3.13624 D3 2.27399 -0.00056 0.00000 -0.00441 -0.00441 2.26957 D4 -0.82385 -0.00057 0.00000 -0.00729 -0.00729 -0.83115 D5 -2.18324 0.00029 0.00000 0.00470 0.00470 -2.17853 D6 1.00211 0.00028 0.00000 0.00183 0.00182 1.00393 D7 0.04536 -0.00006 0.00000 -0.00219 -0.00219 0.04317 D8 -3.07520 0.00003 0.00000 0.00046 0.00046 -3.07474 D9 -2.19000 -0.00017 0.00000 -0.00201 -0.00201 -2.19200 D10 0.97263 -0.00008 0.00000 0.00064 0.00064 0.97327 D11 2.19498 -0.00012 0.00000 -0.00327 -0.00328 2.19170 D12 -0.92558 -0.00003 0.00000 -0.00062 -0.00063 -0.92621 D13 0.74089 0.00029 0.00000 0.07663 0.07667 0.81756 D14 -2.43051 0.00018 0.00000 0.06411 0.06409 -2.36642 D15 3.03352 0.00044 0.00000 0.07640 0.07643 3.10995 D16 -0.13789 0.00034 0.00000 0.06388 0.06385 -0.07403 D17 -1.23183 -0.00003 0.00000 0.07179 0.07181 -1.16002 D18 1.87995 -0.00013 0.00000 0.05928 0.05923 1.93918 D19 0.00611 -0.00010 0.00000 -0.00201 -0.00200 0.00411 D20 -3.11902 0.00001 0.00000 0.00063 0.00063 -3.11839 D21 3.10256 -0.00006 0.00000 0.00113 0.00113 3.10369 D22 -0.02256 0.00005 0.00000 0.00377 0.00376 -0.01880 D23 0.01696 0.00014 0.00000 0.00593 0.00593 0.02289 D24 -3.12293 0.00006 0.00000 0.00211 0.00211 -3.12082 D25 -3.14112 0.00003 0.00000 0.00328 0.00328 -3.13784 D26 0.00217 -0.00005 0.00000 -0.00054 -0.00054 0.00163 D27 -0.00729 -0.00013 0.00000 -0.00802 -0.00803 -0.01533 D28 3.11145 -0.00006 0.00000 -0.00274 -0.00275 3.10870 D29 3.13275 -0.00007 0.00000 -0.00454 -0.00454 3.12821 D30 -0.03169 0.00001 0.00000 0.00074 0.00074 -0.03095 D31 -0.01960 -0.00007 0.00000 -0.00152 -0.00153 -0.02113 D32 3.12360 -0.00014 0.00000 -0.00515 -0.00515 3.11845 D33 -0.02540 0.00010 0.00000 0.00614 0.00613 -0.01927 D34 3.09500 0.00002 0.00000 0.00347 0.00346 3.09846 D35 3.14008 0.00001 0.00000 0.00056 0.00057 3.14065 D36 -0.02271 -0.00007 0.00000 -0.00211 -0.00211 -0.02481 D37 -3.13166 -0.00002 0.00000 -0.00307 -0.00307 -3.13473 D38 -1.06327 0.00008 0.00000 -0.00200 -0.00200 -1.06527 D39 1.08353 -0.00016 0.00000 -0.00438 -0.00438 1.07915 D40 -3.12748 0.00006 0.00000 0.01678 0.01675 -3.11073 D41 -0.97481 0.00013 0.00000 0.01769 0.01766 -0.95714 D42 0.99142 0.00009 0.00000 0.01756 0.01753 1.00895 D43 -0.01898 0.00003 0.00000 0.00322 0.00325 -0.01574 D44 2.13369 0.00009 0.00000 0.00413 0.00416 2.13785 D45 -2.18326 0.00006 0.00000 0.00399 0.00402 -2.17924 D46 -1.04878 -0.00004 0.00000 -0.00168 -0.00168 -1.05046 D47 1.05173 0.00005 0.00000 -0.00009 -0.00009 1.05163 D48 -3.14049 -0.00001 0.00000 -0.00114 -0.00114 3.14155 D49 3.12176 -0.00005 0.00000 -0.00211 -0.00211 3.11965 D50 -1.06092 0.00004 0.00000 -0.00053 -0.00053 -1.06144 D51 1.03005 -0.00002 0.00000 -0.00157 -0.00157 1.02848 D52 1.06882 -0.00005 0.00000 -0.00244 -0.00244 1.06639 D53 -3.11385 0.00004 0.00000 -0.00085 -0.00085 -3.11470 D54 -1.02289 -0.00002 0.00000 -0.00189 -0.00189 -1.02478 Item Value Threshold Converged? Maximum Force 0.006959 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.196834 0.001800 NO RMS Displacement 0.043067 0.001200 NO Predicted change in Energy=-1.766163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018524 0.013015 0.005963 2 6 0 -0.006194 -0.001665 1.474287 3 6 0 1.136604 -0.007830 2.199047 4 6 0 2.388666 0.005262 1.520127 5 6 0 2.447339 0.052743 0.093823 6 6 0 1.306754 0.067898 -0.626929 7 1 0 1.362151 0.144607 -1.705322 8 1 0 3.422980 0.092274 -0.372026 9 8 0 3.542332 -0.021616 2.121282 10 6 0 3.644853 -0.042151 3.571174 11 1 0 4.710723 -0.055147 3.770232 12 1 0 3.190934 0.856297 3.985253 13 1 0 3.173848 -0.942278 3.961416 14 1 0 1.098029 -0.040294 3.277884 15 1 0 -0.964887 -0.046972 1.975276 16 6 0 -1.022415 -1.173959 -0.508602 17 8 0 -2.088219 -1.254087 0.016681 18 6 0 -0.528893 -2.027327 -1.643805 19 6 0 -1.532231 -3.081592 -2.096278 20 1 0 -1.777814 -3.766401 -1.284312 21 1 0 -2.458375 -2.621905 -2.441808 22 1 0 -1.109132 -3.660074 -2.918019 23 1 0 -0.263601 -1.351092 -2.464634 24 1 0 0.416658 -2.476614 -1.319494 25 1 0 -0.616219 0.869765 -0.346457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468450 0.000000 3 C 2.478785 1.353256 0.000000 4 C 2.843821 2.395309 1.424346 0.000000 5 C 2.467748 2.815754 2.480658 1.428300 0.000000 6 C 1.469669 2.478665 2.832106 2.405059 1.349314 7 H 2.202743 3.464633 3.913847 3.387724 2.103091 8 H 3.463107 3.895759 3.442085 2.158152 1.081874 9 O 4.141917 3.607082 2.407024 1.301175 2.305457 10 C 5.112153 4.210549 2.859235 2.405628 3.678997 11 H 6.044845 5.246288 3.904509 3.233971 4.318626 12 H 5.181361 4.154838 2.856137 2.728505 4.042507 13 H 5.171986 4.145266 2.851228 2.733904 4.059084 14 H 3.457601 2.115127 1.080015 2.181176 3.459413 15 H 2.185725 1.082651 2.113733 3.384701 3.897832 16 C 1.637522 2.517702 3.654118 4.140262 3.729196 17 O 2.426788 2.833374 4.088443 4.887618 4.720704 18 C 2.673052 3.754866 4.649705 4.759625 4.025419 19 C 4.035755 4.956176 5.917813 6.162831 5.518839 20 H 4.363931 4.992168 5.895293 6.280914 5.859782 21 H 4.345947 5.311746 6.426102 6.789163 6.135894 22 H 4.819821 5.821750 6.675820 6.735459 5.958581 23 H 2.832790 4.171608 5.051222 4.975193 3.983171 24 H 2.853852 3.756247 4.358135 4.255816 3.538188 25 H 1.102478 2.108703 3.212810 3.641543 3.201056 6 7 8 9 10 6 C 0.000000 7 H 1.082536 0.000000 8 H 2.131662 2.455082 0.000000 9 O 3.543796 4.407235 2.498760 0.000000 10 C 4.806547 5.752132 3.951725 1.453657 0.000000 11 H 5.562120 6.421412 4.340314 2.021212 1.084376 12 H 5.044198 6.019434 4.429837 2.090119 1.088445 13 H 5.055631 6.047766 4.462184 2.090333 1.088284 14 H 3.911884 4.993625 4.329528 2.704199 2.563656 15 H 3.456156 4.358739 4.978211 4.509654 4.878177 16 C 2.642203 2.976056 4.624233 5.392690 6.301504 17 O 3.699692 4.102036 5.686572 6.136078 6.853564 18 C 2.965401 2.880474 4.661269 5.896917 6.968291 19 C 4.487550 4.351857 6.131932 7.273408 8.255932 20 H 4.964731 5.033152 6.539870 7.343395 8.176253 21 H 4.970414 4.774141 6.800080 7.974445 8.947652 22 H 4.998336 4.696112 6.411102 7.763314 8.820395 23 H 2.802982 2.335967 4.478079 6.106003 7.308921 24 H 2.783245 2.813116 4.066307 5.256976 6.345588 25 H 2.102256 2.507253 4.113426 4.917097 5.859707 11 12 13 14 15 11 H 0.000000 12 H 1.785139 0.000000 13 H 1.784808 1.798813 0.000000 14 H 3.646119 2.384218 2.364278 0.000000 15 H 5.952687 4.703908 4.677119 2.439765 0.000000 16 C 7.240789 6.486060 6.135418 4.485415 2.728196 17 O 7.858258 6.933451 6.583883 4.718148 2.560293 18 C 7.788123 7.337485 6.804860 5.551414 4.148450 19 C 9.085691 8.648715 7.963636 6.711883 5.109633 20 H 9.023466 8.592212 7.746760 6.554997 5.011977 21 H 9.827189 9.236865 8.691625 7.213016 5.326482 22 H 9.570732 9.302867 8.547336 7.507568 6.084377 23 H 8.080652 7.642475 7.299131 6.045556 4.680313 24 H 7.085747 6.851660 6.151771 5.247457 4.320571 25 H 6.795506 5.767002 6.017132 4.111290 2.520400 16 17 18 19 20 16 C 0.000000 17 O 1.190916 0.000000 18 C 1.503492 2.405538 0.000000 19 C 2.533712 2.848419 1.524104 0.000000 20 H 2.809468 2.846165 2.171040 1.090212 0.000000 21 H 2.809949 2.837623 2.170998 1.090159 1.764322 22 H 3.463175 3.919164 2.150851 1.090372 1.768457 23 H 2.105526 3.081488 1.096100 2.177095 3.085405 24 H 2.103661 3.091011 1.095948 2.183475 2.545682 25 H 2.089998 2.609483 3.175513 4.417485 4.870617 21 22 23 24 25 21 H 0.000000 22 H 1.767775 0.000000 23 H 2.536241 2.500375 0.000000 24 H 3.089743 2.506770 1.743818 0.000000 25 H 4.469428 5.232144 3.089210 3.634816 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 -0.639791 0.279788 -0.931054 2 6 0 0.276140 1.315815 -0.437025 3 6 0 1.533829 1.044715 -0.017470 4 6 0 2.003412 -0.299438 -0.056244 5 6 0 1.174874 -1.349999 -0.556132 6 6 0 -0.075745 -1.076361 -0.982421 7 1 0 -0.680688 -1.872783 -1.396716 8 1 0 1.589864 -2.348432 -0.593111 9 8 0 3.185076 -0.668894 0.344043 10 6 0 4.151484 0.291113 0.851547 11 1 0 5.025825 -0.302609 1.094226 12 1 0 4.388256 1.019359 0.078043 13 1 0 3.758590 0.772694 1.744899 14 1 0 2.165792 1.835812 0.358324 15 1 0 -0.106952 2.326847 -0.380576 16 6 0 -2.068363 0.444891 -0.147854 17 8 0 -2.523910 1.542310 -0.067667 18 6 0 -2.709933 -0.818521 0.354806 19 6 0 -4.055069 -0.591732 1.034563 20 1 0 -3.954145 0.064118 1.899571 21 1 0 -4.771719 -0.138638 0.349315 22 1 0 -4.459681 -1.546350 1.372060 23 1 0 -2.805275 -1.495408 -0.502032 24 1 0 -1.989231 -1.298703 1.026457 25 1 0 -0.994987 0.555137 -1.937770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2043481 0.4526717 0.4197679 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 677.6177297758 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-13362/556606/Gau-16412.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010585 -0.000626 -0.001661 Ang= -1.23 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 5.88D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1877 1264. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 369 327. Error on total polarization charges = 0.01616 SCF Done: E(RB3LYP) = -539.277454466 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 -0.002954110 -0.002645885 -0.000973630 2 6 -0.000072310 -0.000122669 0.000245630 3 6 -0.000080339 -0.000230883 0.000232618 4 6 -0.000037016 0.000396038 -0.000102933 5 6 -0.000080607 -0.000023847 -0.000057002 6 6 0.001153163 0.000098142 -0.000074508 7 1 -0.000026101 -0.000106463 0.000038008 8 1 0.000009145 0.000093155 0.000016650 9 8 0.000107526 0.000030308 -0.000188053 10 6 0.000264679 -0.000078944 0.000288737 11 1 -0.000036494 0.000029397 0.000039216 12 1 0.000029502 -0.000034316 -0.000019438 13 1 0.000012370 0.000011501 -0.000023771 14 1 -0.000060505 0.000049221 -0.000120472 15 1 -0.000189881 0.000140552 0.000007605 16 6 0.004130965 0.004097417 -0.001940734 17 8 -0.002198123 -0.001004535 0.001709830 18 6 -0.000869746 -0.000687312 0.000494723 19 6 0.000315005 -0.000070028 -0.000032682 20 1 0.000020516 -0.000028142 -0.000007993 21 1 0.000014407 0.000003276 0.000009605 22 1 -0.000054305 -0.000089286 -0.000043415 23 1 -0.000204337 -0.000170431 -0.000013575 24 1 0.000336820 -0.000006757 0.000081919 25 1 0.000469776 0.000350491 0.000433665 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130965 RMS 0.000948036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002788787 RMS 0.000425721 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.81D-04 DEPred=-1.77D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2736D-01 Trust test= 1.03D+00 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00192 0.00438 0.00620 0.00910 0.00986 Eigenvalues --- 0.01287 0.01693 0.01763 0.01875 0.02036 Eigenvalues --- 0.02138 0.02272 0.02338 0.03021 0.03981 Eigenvalues --- 0.04309 0.05220 0.05548 0.05714 0.06069 Eigenvalues --- 0.07204 0.09775 0.10143 0.10740 0.12999 Eigenvalues --- 0.14065 0.15991 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16208 0.18517 0.20511 0.21884 0.21998 Eigenvalues --- 0.23396 0.24516 0.24998 0.25000 0.28114 Eigenvalues --- 0.29910 0.31926 0.33424 0.33879 0.34039 Eigenvalues --- 0.34393 0.34773 0.34828 0.34845 0.34920 Eigenvalues --- 0.34944 0.35365 0.35431 0.35588 0.35687 Eigenvalues --- 0.35864 0.35918 0.37852 0.40122 0.41124 Eigenvalues --- 0.51125 0.54717 0.66963 1.02681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.20199562D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63806 -0.63806 Iteration 1 RMS(Cart)= 0.07869166 RMS(Int)= 0.00174424 Iteration 2 RMS(Cart)= 0.00332569 RMS(Int)= 0.00039049 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00039048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77497 0.00033 0.00094 0.00201 0.00295 2.77792 R2 2.77727 0.00092 0.00011 0.00284 0.00295 2.78022 R3 3.09447 -0.00250 -0.01359 -0.02525 -0.03884 3.05563 R4 2.08338 -0.00012 0.00008 -0.00028 -0.00021 2.08318 R5 2.55728 0.00027 -0.00206 -0.00149 -0.00355 2.55374 R6 2.04591 0.00016 -0.00116 -0.00067 -0.00183 2.04408 R7 2.69162 0.00039 -0.00069 0.00011 -0.00059 2.69104 R8 2.04093 -0.00012 -0.00062 -0.00094 -0.00156 2.03937 R9 2.69910 0.00005 -0.00051 -0.00055 -0.00107 2.69803 R10 2.45886 0.00039 -0.00064 -0.00003 -0.00067 2.45820 R11 2.54983 -0.00011 -0.00162 -0.00179 -0.00341 2.54642 R12 2.04445 0.00001 -0.00063 -0.00060 -0.00123 2.04321 R13 2.04570 -0.00005 -0.00090 -0.00101 -0.00191 2.04378 R14 2.74701 0.00031 -0.00054 0.00030 -0.00025 2.74677 R15 2.04917 -0.00003 -0.00044 -0.00051 -0.00095 2.04823 R16 2.05686 -0.00006 -0.00073 -0.00087 -0.00160 2.05527 R17 2.05656 -0.00001 -0.00099 -0.00100 -0.00199 2.05456 R18 2.25051 0.00279 0.00399 0.00639 0.01037 2.26088 R19 2.84119 0.00006 -0.00236 -0.00211 -0.00447 2.83672 R20 2.88014 -0.00005 -0.00085 -0.00100 -0.00185 2.87829 R21 2.07133 -0.00014 -0.00136 -0.00173 -0.00309 2.06824 R22 2.07104 0.00031 -0.00133 -0.00037 -0.00170 2.06935 R23 2.06020 -0.00000 0.00039 0.00037 0.00076 2.06096 R24 2.06010 -0.00000 0.00046 0.00043 0.00089 2.06099 R25 2.06050 0.00006 0.00004 0.00020 0.00024 2.06075 A1 2.00799 -0.00017 0.00112 -0.00030 0.00082 2.00881 A2 1.88821 -0.00036 0.00172 -0.00046 0.00125 1.88946 A3 1.90917 -0.00010 0.00086 -0.00236 -0.00153 1.90764 A4 2.03149 0.00046 -0.00387 -0.00105 -0.00490 2.02659 A5 1.89884 -0.00011 -0.00338 -0.00421 -0.00758 1.89127 A6 1.70166 0.00033 0.00408 0.00960 0.01367 1.71533 A7 2.14439 -0.00001 -0.00046 0.00016 -0.00031 2.14408 A8 2.04394 -0.00008 0.00251 0.00165 0.00415 2.04808 A9 2.09413 0.00009 -0.00198 -0.00163 -0.00362 2.09051 A10 2.07946 0.00005 -0.00103 -0.00075 -0.00178 2.07768 A11 2.10013 -0.00009 0.00024 -0.00027 -0.00003 2.10010 A12 2.10343 0.00004 0.00077 0.00107 0.00184 2.10527 A13 2.10878 -0.00001 0.00185 0.00147 0.00331 2.11208 A14 2.16395 0.00041 -0.00256 -0.00072 -0.00328 2.16068 A15 2.01045 -0.00040 0.00071 -0.00075 -0.00003 2.01042 A16 2.09331 0.00013 -0.00042 0.00009 -0.00035 2.09297 A17 2.05811 -0.00009 0.00144 0.00103 0.00247 2.06058 A18 2.13162 -0.00005 -0.00096 -0.00106 -0.00203 2.12959 A19 2.13153 0.00001 -0.00108 -0.00053 -0.00162 2.12991 A20 2.06892 -0.00003 0.00052 0.00008 0.00060 2.06952 A21 2.08249 0.00002 0.00053 0.00037 0.00090 2.08339 A22 2.12191 0.00061 -0.00457 -0.00201 -0.00658 2.11533 A23 1.82615 0.00007 -0.00035 0.00015 -0.00020 1.82595 A24 1.91598 0.00000 -0.00076 -0.00072 -0.00149 1.91450 A25 1.91645 -0.00004 -0.00037 -0.00061 -0.00098 1.91548 A26 1.92834 -0.00003 0.00106 0.00084 0.00190 1.93025 A27 1.92802 -0.00001 0.00103 0.00094 0.00197 1.92999 A28 1.94531 0.00001 -0.00061 -0.00057 -0.00119 1.94412 A29 2.04746 -0.00028 0.00629 0.00675 0.01064 2.05810 A30 2.03471 0.00120 -0.00241 0.00427 -0.00047 2.03423 A31 2.20013 -0.00089 -0.00417 -0.00573 -0.01217 2.18796 A32 1.98306 0.00041 0.00101 0.00299 0.00401 1.98707 A33 1.86994 -0.00006 -0.00046 -0.00007 -0.00053 1.86941 A34 1.86759 -0.00017 -0.00061 -0.00148 -0.00209 1.86550 A35 1.94311 -0.00017 0.00019 -0.00063 -0.00044 1.94267 A36 1.95223 -0.00010 -0.00056 -0.00122 -0.00178 1.95044 A37 1.83973 0.00007 0.00035 0.00024 0.00059 1.84032 A38 1.94087 -0.00001 -0.00018 -0.00025 -0.00043 1.94044 A39 1.94087 -0.00005 -0.00030 -0.00066 -0.00097 1.93991 A40 1.91270 0.00014 -0.00005 0.00093 0.00088 1.91358 A41 1.88552 0.00001 0.00106 0.00097 0.00203 1.88756 A42 1.89172 -0.00006 -0.00016 -0.00046 -0.00062 1.89110 A43 1.89072 -0.00004 -0.00036 -0.00054 -0.00090 1.88982 D1 -0.03552 -0.00010 0.00004 0.00059 0.00064 -0.03489 D2 -3.13624 -0.00016 -0.00180 -0.00412 -0.00593 3.14101 D3 2.26957 0.00007 -0.00282 -0.00156 -0.00437 2.26520 D4 -0.83115 0.00001 -0.00465 -0.00628 -0.01094 -0.84209 D5 -2.17853 0.00025 0.00300 0.00821 0.01121 -2.16733 D6 1.00393 0.00018 0.00116 0.00349 0.00464 1.00858 D7 0.04317 -0.00002 -0.00140 -0.00567 -0.00708 0.03609 D8 -3.07474 -0.00000 0.00029 -0.00177 -0.00149 -3.07622 D9 -2.19200 0.00023 -0.00128 -0.00366 -0.00494 -2.19694 D10 0.97327 0.00024 0.00041 0.00024 0.00065 0.97393 D11 2.19170 -0.00036 -0.00209 -0.01227 -0.01437 2.17732 D12 -0.92621 -0.00034 -0.00040 -0.00837 -0.00878 -0.93500 D13 0.81756 -0.00036 0.04892 -0.04349 0.00503 0.82259 D14 -2.36642 0.00034 0.04089 0.08333 0.12465 -2.24177 D15 3.10995 -0.00054 0.04877 -0.04527 0.00310 3.11305 D16 -0.07403 0.00016 0.04074 0.08155 0.12271 0.04868 D17 -1.16002 -0.00029 0.04582 -0.04477 0.00061 -1.15941 D18 1.93918 0.00041 0.03779 0.08205 0.12023 2.05941 D19 0.00411 0.00016 -0.00128 0.00247 0.00120 0.00531 D20 -3.11839 0.00002 0.00040 -0.00046 -0.00005 -3.11844 D21 3.10369 0.00022 0.00072 0.00739 0.00810 3.11179 D22 -0.01880 0.00008 0.00240 0.00446 0.00685 -0.01195 D23 0.02289 -0.00010 0.00378 -0.00087 0.00291 0.02580 D24 -3.12082 -0.00000 0.00135 0.00267 0.00402 -3.11680 D25 -3.13784 0.00004 0.00209 0.00205 0.00414 -3.13370 D26 0.00163 0.00014 -0.00034 0.00560 0.00525 0.00689 D27 -0.01533 -0.00001 -0.00512 -0.00408 -0.00921 -0.02454 D28 3.10870 0.00001 -0.00175 -0.00032 -0.00207 3.10663 D29 3.12821 -0.00010 -0.00290 -0.00732 -0.01023 3.11798 D30 -0.03095 -0.00008 0.00047 -0.00356 -0.00309 -0.03403 D31 -0.02113 0.00011 -0.00097 0.00142 0.00045 -0.02068 D32 3.11845 0.00020 -0.00329 0.00479 0.00150 3.11995 D33 -0.01927 0.00007 0.00391 0.00739 0.01128 -0.00799 D34 3.09846 0.00005 0.00221 0.00345 0.00564 3.10410 D35 3.14065 0.00005 0.00036 0.00344 0.00380 -3.13874 D36 -0.02481 0.00003 -0.00134 -0.00049 -0.00184 -0.02665 D37 -3.13473 0.00001 -0.00196 -0.00064 -0.00260 -3.13732 D38 -1.06527 0.00002 -0.00128 0.00007 -0.00121 -1.06648 D39 1.07915 0.00000 -0.00279 -0.00152 -0.00431 1.07484 D40 -3.11073 -0.00056 0.01069 -0.08771 -0.07659 3.09587 D41 -0.95714 -0.00056 0.01127 -0.08660 -0.07490 -1.03204 D42 1.00895 -0.00058 0.01118 -0.08705 -0.07543 0.93352 D43 -0.01574 0.00023 0.00207 0.05206 0.05370 0.03796 D44 2.13785 0.00023 0.00265 0.05317 0.05539 2.19324 D45 -2.17924 0.00021 0.00256 0.05273 0.05486 -2.12439 D46 -1.05046 0.00003 -0.00107 -0.00160 -0.00267 -1.05313 D47 1.05163 0.00001 -0.00006 -0.00098 -0.00104 1.05060 D48 3.14155 0.00002 -0.00072 -0.00147 -0.00219 3.13936 D49 3.11965 -0.00005 -0.00135 -0.00319 -0.00453 3.11511 D50 -1.06144 -0.00007 -0.00034 -0.00257 -0.00290 -1.06435 D51 1.02848 -0.00006 -0.00100 -0.00306 -0.00406 1.02442 D52 1.06639 0.00003 -0.00156 -0.00227 -0.00383 1.06256 D53 -3.11470 0.00001 -0.00054 -0.00165 -0.00220 -3.11690 D54 -1.02478 0.00002 -0.00121 -0.00214 -0.00335 -1.02814 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.270672 0.001800 NO RMS Displacement 0.079229 0.001200 NO Predicted change in Energy=-2.274017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044775 0.070028 -0.012550 2 6 0 -0.025678 0.013662 1.456256 3 6 0 1.119044 -0.022285 2.173574 4 6 0 2.366277 0.001372 1.486750 5 6 0 2.420422 0.093632 0.063030 6 6 0 1.278845 0.131196 -0.651930 7 1 0 1.329590 0.236351 -1.727132 8 1 0 3.392980 0.141213 -0.406977 9 8 0 3.521410 -0.056226 2.082139 10 6 0 3.619233 -0.125601 3.530709 11 1 0 4.683800 -0.158160 3.731757 12 1 0 3.173741 0.763471 3.971122 13 1 0 3.134830 -1.030733 3.888699 14 1 0 1.085578 -0.084845 3.250429 15 1 0 -0.979590 -0.031692 1.964219 16 6 0 -1.042637 -1.082847 -0.550820 17 8 0 -2.116576 -1.180930 -0.032726 18 6 0 -0.495116 -2.009278 -1.597397 19 6 0 -1.463417 -3.108636 -2.014181 20 1 0 -1.732996 -3.738733 -1.165803 21 1 0 -2.379948 -2.688766 -2.430295 22 1 0 -0.999015 -3.737127 -2.774786 23 1 0 -0.202331 -1.392017 -2.452453 24 1 0 0.439243 -2.420303 -1.200953 25 1 0 -0.627545 0.948110 -0.335921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470010 0.000000 3 C 2.478332 1.351379 0.000000 4 C 2.840033 2.392181 1.424035 0.000000 5 C 2.466468 2.816182 2.482220 1.427734 0.000000 6 C 1.471230 2.481943 2.834178 2.402772 1.347507 7 H 2.203709 3.467030 3.914937 3.385111 2.101182 8 H 3.461040 3.895527 3.443364 2.158675 1.081221 9 O 4.137793 3.602561 2.404345 1.300821 2.304655 10 C 5.100775 4.196204 2.846653 2.400789 3.675597 11 H 6.035837 5.233222 3.892799 3.230545 4.318083 12 H 5.168108 4.138000 2.840840 2.721193 4.036008 13 H 5.151826 4.122664 2.832316 2.724935 4.050966 14 H 3.456691 2.112736 1.079190 2.181326 3.460228 15 H 2.189028 1.081681 2.109072 3.379926 3.897475 16 C 1.616969 2.502976 3.635929 4.116786 3.708598 17 O 2.420262 2.831249 4.084049 4.878793 4.713601 18 C 2.652935 3.692892 4.557837 4.662859 3.959749 19 C 4.015343 4.884646 5.807922 6.049399 5.445506 20 H 4.322817 4.885754 5.753047 6.150485 5.783419 21 H 4.348503 5.286868 6.367784 6.716155 6.082924 22 H 4.799474 5.737378 6.540067 6.592591 5.866895 23 H 2.848777 4.157540 5.002231 4.904753 3.926021 24 H 2.801487 3.633331 4.195241 4.098990 3.441306 25 H 1.102369 2.108870 3.207772 3.630622 3.190517 6 7 8 9 10 6 C 0.000000 7 H 1.081523 0.000000 8 H 2.128302 2.451417 0.000000 9 O 3.541095 4.404569 2.500234 0.000000 10 C 4.799774 5.746162 3.953195 1.453526 0.000000 11 H 5.558251 6.419178 4.345682 2.020590 1.083875 12 H 5.036170 6.012391 4.427529 2.088309 1.087601 13 H 5.041039 6.033404 4.460149 2.088724 1.087229 14 H 3.913110 4.993879 4.330337 2.701666 2.549436 15 H 3.459957 4.362366 4.977132 4.502612 4.859206 16 C 2.621718 2.958286 4.603664 5.368143 6.269628 17 O 3.692422 4.093380 5.678322 6.125725 6.834566 18 C 2.936406 2.896417 4.599892 5.786698 6.839121 19 C 4.457830 4.367175 6.060464 7.137615 8.091826 20 H 4.930680 5.049338 6.473440 7.191576 7.984880 21 H 4.949903 4.776130 6.740126 7.881520 8.837056 22 H 4.965792 4.723187 6.319625 7.587686 8.609913 23 H 2.784950 2.350415 4.411466 6.017732 7.211545 24 H 2.741625 2.850858 3.989527 5.085991 6.145455 25 H 2.097983 2.504485 4.101311 4.906071 5.842842 11 12 13 14 15 11 H 0.000000 12 H 1.785212 0.000000 13 H 1.784747 1.796517 0.000000 14 H 3.631013 2.366318 2.345534 0.000000 15 H 5.934153 4.680822 4.650824 2.433533 0.000000 16 C 7.210243 6.452495 6.096170 4.469318 2.726596 17 O 7.839803 6.913678 6.555715 4.715326 2.569295 18 C 7.658178 7.221984 6.650663 5.450088 4.102521 19 C 8.916804 8.504134 7.765666 6.584589 5.052657 20 H 8.830734 8.410345 7.521768 6.387360 4.909869 21 H 9.709345 9.150931 8.549359 7.145691 5.322856 22 H 9.350855 9.120007 8.295498 7.347646 6.015712 23 H 7.977539 7.570092 7.174774 5.990849 4.686322 24 H 6.889498 6.660649 5.924665 5.068226 4.211516 25 H 6.780872 5.747563 5.993221 4.106542 2.524796 16 17 18 19 20 16 C 0.000000 17 O 1.196406 0.000000 18 C 1.501126 2.400727 0.000000 19 C 2.534226 2.840569 1.523123 0.000000 20 H 2.812210 2.823712 2.170169 1.090615 0.000000 21 H 2.810658 2.844516 2.169796 1.090628 1.766329 22 H 3.463109 3.911774 2.150725 1.090500 1.768490 23 H 2.101882 3.092567 1.094465 2.174672 3.083095 24 H 2.099388 3.071321 1.095051 2.180656 2.541282 25 H 2.084052 2.615713 3.217920 4.469053 4.886433 21 22 23 24 25 21 H 0.000000 22 H 1.767685 0.000000 23 H 2.534574 2.497627 0.000000 24 H 3.087264 2.505905 1.742195 0.000000 25 H 4.547988 5.295045 3.183820 3.637654 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 -0.649725 0.313466 -0.965660 2 6 0 0.254257 1.332414 -0.412946 3 6 0 1.503779 1.048461 0.016347 4 6 0 1.977230 -0.291659 -0.071951 5 6 0 1.165200 -1.323263 -0.633044 6 6 0 -0.080087 -1.039541 -1.062624 7 1 0 -0.674684 -1.819731 -1.518092 8 1 0 1.584488 -2.317141 -0.706816 9 8 0 3.151655 -0.672639 0.337582 10 6 0 4.095077 0.275795 0.906061 11 1 0 4.969034 -0.318458 1.146576 12 1 0 4.340549 1.035794 0.167807 13 1 0 3.674295 0.718140 1.805694 14 1 0 2.125684 1.824738 0.435011 15 1 0 -0.127501 2.340738 -0.325899 16 6 0 -2.072842 0.433920 -0.207494 17 8 0 -2.551309 1.523501 -0.083924 18 6 0 -2.632741 -0.831783 0.373786 19 6 0 -3.942057 -0.637006 1.127217 20 1 0 -3.815957 0.049127 1.965525 21 1 0 -4.716552 -0.235185 0.472872 22 1 0 -4.286818 -1.595412 1.516817 23 1 0 -2.750603 -1.540642 -0.451733 24 1 0 -1.854788 -1.258387 1.015608 25 1 0 -0.978462 0.624698 -1.970789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1290646 0.4615306 0.4311845 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 679.8376044027 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-13362/556606/Gau-16412.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999945 -0.009942 -0.001757 -0.003005 Ang= -1.21 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 1.04D-14 for 437. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1334 727. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 437. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1554 639. Error on total polarization charges = 0.01617 SCF Done: E(RB3LYP) = -539.277119760 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.003223210 0.001052090 -0.002705676 2 6 -0.000707110 0.000421512 -0.000069253 3 6 0.000550773 -0.000183274 -0.000277446 4 6 0.001355466 0.000257011 0.000524136 5 6 0.000346495 -0.000423550 -0.000143108 6 6 0.000272207 0.000925797 0.000685971 7 1 -0.000354006 -0.000068484 -0.000754273 8 1 0.000575749 0.000074898 0.000158961 9 8 -0.000341661 0.000166291 -0.000106550 10 6 0.000860954 0.000026216 0.000005286 11 1 0.000227102 0.000021698 0.000266817 12 1 0.000067176 0.000382716 0.000325679 13 1 -0.000070948 -0.000661046 0.000251212 14 1 -0.000061597 0.000138891 0.000222048 15 1 -0.001063075 -0.000119279 -0.000325307 16 6 0.001399683 -0.007971070 0.009344980 17 8 0.001129396 0.003796781 -0.003661828 18 6 -0.002838908 0.001025935 -0.003385458 19 6 -0.000202128 -0.000060703 -0.000316616 20 1 -0.000116815 0.000209054 -0.000243579 21 1 0.000113542 -0.000341699 0.000184477 22 1 0.000035877 -0.000058666 -0.000022787 23 1 0.000767322 -0.000197746 -0.001428714 24 1 0.000780369 0.000369977 0.000596589 25 1 0.000497345 0.001216652 0.000874437 ------------------------------------------------------------------- Cartesian Forces: Max 0.009344980 RMS 0.001778285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927133 RMS 0.000839047 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.35D-04 DEPred=-2.27D-04 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.74D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00202 0.00438 0.00740 0.00977 0.01282 Eigenvalues --- 0.01678 0.01734 0.01873 0.02013 0.02111 Eigenvalues --- 0.02254 0.02337 0.02606 0.03023 0.03974 Eigenvalues --- 0.04346 0.05190 0.05403 0.05583 0.05716 Eigenvalues --- 0.07063 0.09805 0.10166 0.10742 0.12098 Eigenvalues --- 0.13579 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16052 Eigenvalues --- 0.16165 0.18487 0.20499 0.21890 0.22013 Eigenvalues --- 0.23428 0.24416 0.25000 0.25018 0.28919 Eigenvalues --- 0.29942 0.32376 0.33438 0.33916 0.34035 Eigenvalues --- 0.34463 0.34773 0.34829 0.34849 0.34920 Eigenvalues --- 0.35006 0.35371 0.35435 0.35594 0.35690 Eigenvalues --- 0.35915 0.36200 0.38018 0.40304 0.41502 Eigenvalues --- 0.51173 0.55414 0.67110 1.00363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-9.13604345D-04. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39558 0.35235 0.25207 Iteration 1 RMS(Cart)= 0.04312299 RMS(Int)= 0.00056990 Iteration 2 RMS(Cart)= 0.00100797 RMS(Int)= 0.00008895 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00008895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77792 0.00009 -0.00215 0.00233 0.00017 2.77809 R2 2.78022 0.00091 -0.00183 0.00352 0.00169 2.78192 R3 3.05563 0.00132 0.02884 -0.02622 0.00263 3.05826 R4 2.08318 0.00045 0.00009 0.00016 0.00026 2.08343 R5 2.55374 0.00211 0.00296 -0.00087 0.00209 2.55583 R6 2.04408 0.00079 0.00157 -0.00033 0.00123 2.04532 R7 2.69104 0.00120 0.00063 0.00072 0.00135 2.69238 R8 2.03937 0.00021 0.00119 -0.00090 0.00028 2.03966 R9 2.69803 0.00064 0.00085 -0.00027 0.00059 2.69861 R10 2.45820 0.00100 0.00065 0.00022 0.00087 2.45907 R11 2.54642 0.00151 0.00270 -0.00139 0.00132 2.54774 R12 2.04321 0.00045 0.00100 -0.00038 0.00061 2.04382 R13 2.04378 0.00073 0.00151 -0.00062 0.00089 2.04467 R14 2.74677 0.00091 0.00036 0.00084 0.00120 2.74797 R15 2.04823 0.00027 0.00075 -0.00039 0.00036 2.04859 R16 2.05527 0.00042 0.00125 -0.00068 0.00057 2.05583 R17 2.05456 0.00065 0.00160 -0.00070 0.00090 2.05546 R18 2.26088 -0.00291 -0.00785 0.00652 -0.00133 2.25955 R19 2.83672 0.00209 0.00364 -0.00076 0.00288 2.83959 R20 2.87829 0.00042 0.00146 -0.00079 0.00066 2.87895 R21 2.06824 0.00120 0.00240 -0.00100 0.00141 2.06964 R22 2.06935 0.00075 0.00155 -0.00011 0.00144 2.07079 R23 2.06096 -0.00027 -0.00061 0.00025 -0.00037 2.06060 R24 2.06099 -0.00030 -0.00072 0.00029 -0.00043 2.06056 R25 2.06075 0.00006 -0.00016 0.00025 0.00009 2.06084 A1 2.00881 -0.00046 -0.00094 -0.00091 -0.00184 2.00697 A2 1.88946 -0.00033 -0.00143 -0.00016 -0.00158 1.88788 A3 1.90764 -0.00033 0.00058 -0.00448 -0.00387 1.90378 A4 2.02659 0.00084 0.00449 -0.00026 0.00422 2.03082 A5 1.89127 -0.00016 0.00591 -0.00589 -0.00000 1.89126 A6 1.71533 0.00053 -0.00987 0.01321 0.00334 1.71867 A7 2.14408 -0.00002 0.00037 0.00015 0.00053 2.14461 A8 2.04808 -0.00080 -0.00350 0.00074 -0.00275 2.04534 A9 2.09051 0.00082 0.00297 -0.00074 0.00223 2.09275 A10 2.07768 0.00065 0.00149 -0.00010 0.00138 2.07906 A11 2.10010 -0.00038 -0.00007 -0.00074 -0.00081 2.09928 A12 2.10527 -0.00027 -0.00141 0.00090 -0.00052 2.10475 A13 2.11208 -0.00099 -0.00273 0.00069 -0.00203 2.11005 A14 2.16068 0.00160 0.00299 0.00048 0.00347 2.16415 A15 2.01042 -0.00061 -0.00026 -0.00117 -0.00144 2.00898 A16 2.09297 0.00029 0.00038 0.00028 0.00067 2.09363 A17 2.06058 -0.00054 -0.00206 0.00050 -0.00156 2.05902 A18 2.12959 0.00025 0.00161 -0.00075 0.00086 2.13045 A19 2.12991 0.00052 0.00141 -0.00004 0.00138 2.13129 A20 2.06952 -0.00066 -0.00056 -0.00091 -0.00148 2.06804 A21 2.08339 0.00014 -0.00075 0.00087 0.00012 2.08351 A22 2.11533 0.00293 0.00578 0.00018 0.00596 2.12129 A23 1.82595 0.00017 0.00026 0.00024 0.00050 1.82645 A24 1.91450 0.00026 0.00120 -0.00038 0.00082 1.91531 A25 1.91548 0.00006 0.00074 -0.00052 0.00022 1.91570 A26 1.93025 -0.00032 -0.00157 0.00042 -0.00116 1.92909 A27 1.92999 -0.00024 -0.00160 0.00064 -0.00096 1.92903 A28 1.94412 0.00008 0.00096 -0.00038 0.00059 1.94471 A29 2.05810 -0.00228 -0.00891 0.00461 -0.00461 2.05349 A30 2.03423 0.00220 0.00124 0.00495 0.00589 2.04012 A31 2.18796 0.00028 0.00900 -0.00733 0.00139 2.18935 A32 1.98707 0.00032 -0.00282 0.00388 0.00106 1.98812 A33 1.86941 0.00085 0.00050 0.00316 0.00366 1.87307 A34 1.86550 -0.00088 0.00150 -0.00432 -0.00281 1.86269 A35 1.94267 -0.00067 0.00019 -0.00114 -0.00095 1.94171 A36 1.95044 0.00050 0.00130 -0.00103 0.00027 1.95072 A37 1.84032 -0.00016 -0.00050 -0.00085 -0.00135 1.83897 A38 1.94044 0.00004 0.00033 -0.00031 0.00003 1.94047 A39 1.93991 0.00034 0.00070 -0.00007 0.00063 1.94054 A40 1.91358 -0.00003 -0.00051 0.00090 0.00039 1.91397 A41 1.88756 -0.00027 -0.00165 0.00058 -0.00107 1.88649 A42 1.89110 -0.00002 0.00044 -0.00053 -0.00009 1.89101 A43 1.88982 -0.00009 0.00068 -0.00060 0.00008 1.88990 D1 -0.03489 -0.00027 -0.00040 0.00046 0.00006 -0.03483 D2 3.14101 -0.00030 0.00429 -0.00477 -0.00047 3.14054 D3 2.26520 0.00021 0.00376 -0.00083 0.00293 2.26812 D4 -0.84209 0.00018 0.00845 -0.00606 0.00240 -0.83968 D5 -2.16733 0.00053 -0.00796 0.01229 0.00433 -2.16300 D6 1.00858 0.00049 -0.00327 0.00706 0.00380 1.01238 D7 0.03609 0.00026 0.00483 -0.00507 -0.00023 0.03586 D8 -3.07622 0.00016 0.00078 -0.00172 -0.00093 -3.07715 D9 -2.19694 0.00038 0.00349 -0.00369 -0.00020 -2.19714 D10 0.97393 0.00028 -0.00056 -0.00034 -0.00089 0.97303 D11 2.17732 -0.00061 0.00952 -0.01607 -0.00654 2.17078 D12 -0.93500 -0.00072 0.00547 -0.01272 -0.00724 -0.94224 D13 0.82259 0.00139 -0.02237 0.04710 0.02496 0.84756 D14 -2.24177 -0.00125 -0.09150 0.01780 -0.07396 -2.31573 D15 3.11305 0.00116 -0.02114 0.04544 0.02454 3.13759 D16 0.04868 -0.00148 -0.09027 0.01615 -0.07438 -0.02570 D17 -1.15941 0.00163 -0.01847 0.04646 0.02826 -1.13115 D18 2.05941 -0.00101 -0.08760 0.01716 -0.07066 1.98875 D19 0.00531 0.00018 -0.00022 0.00232 0.00209 0.00740 D20 -3.11844 -0.00001 -0.00013 -0.00143 -0.00156 -3.12000 D21 3.11179 0.00018 -0.00518 0.00770 0.00254 3.11433 D22 -0.01195 -0.00001 -0.00509 0.00396 -0.00112 -0.01307 D23 0.02580 -0.00006 -0.00325 -0.00084 -0.00409 0.02171 D24 -3.11680 -0.00005 -0.00296 0.00263 -0.00032 -3.11713 D25 -3.13370 0.00013 -0.00333 0.00290 -0.00043 -3.13413 D26 0.00689 0.00014 -0.00304 0.00637 0.00334 0.01022 D27 -0.02454 0.00006 0.00759 -0.00366 0.00394 -0.02060 D28 3.10663 -0.00005 0.00194 -0.00059 0.00135 3.10799 D29 3.11798 0.00004 0.00733 -0.00685 0.00049 3.11847 D30 -0.03403 -0.00006 0.00168 -0.00378 -0.00210 -0.03613 D31 -0.02068 0.00023 0.00011 0.00287 0.00298 -0.01770 D32 3.11995 0.00024 0.00039 0.00616 0.00655 3.12650 D33 -0.00799 -0.00015 -0.00836 0.00663 -0.00172 -0.00972 D34 3.10410 -0.00006 -0.00428 0.00322 -0.00105 3.10305 D35 -3.13874 -0.00004 -0.00244 0.00342 0.00099 -3.13775 D36 -0.02665 0.00005 0.00164 0.00002 0.00166 -0.02499 D37 -3.13732 0.00004 0.00234 -0.00009 0.00225 -3.13507 D38 -1.06648 -0.00012 0.00123 0.00034 0.00158 -1.06490 D39 1.07484 0.00019 0.00371 -0.00072 0.00299 1.07783 D40 3.09587 0.00138 0.04207 -0.00136 0.04047 3.13634 D41 -1.03204 0.00136 0.04082 0.00207 0.04266 -0.98938 D42 0.93352 0.00117 0.04117 0.00056 0.04150 0.97502 D43 0.03796 -0.00137 -0.03327 -0.03376 -0.06680 -0.02884 D44 2.19324 -0.00138 -0.03453 -0.03033 -0.06462 2.12862 D45 -2.12439 -0.00158 -0.03417 -0.03184 -0.06578 -2.19017 D46 -1.05313 0.00051 0.00204 0.00211 0.00414 -1.04899 D47 1.05060 0.00043 0.00065 0.00258 0.00323 1.05383 D48 3.13936 0.00051 0.00161 0.00237 0.00398 -3.13984 D49 3.11511 -0.00035 0.00327 -0.00399 -0.00072 3.11440 D50 -1.06435 -0.00042 0.00189 -0.00351 -0.00162 -1.06597 D51 1.02442 -0.00034 0.00285 -0.00372 -0.00087 1.02355 D52 1.06256 -0.00003 0.00293 -0.00151 0.00142 1.06398 D53 -3.11690 -0.00011 0.00154 -0.00103 0.00051 -3.11639 D54 -1.02814 -0.00002 0.00250 -0.00124 0.00126 -1.02687 Item Value Threshold Converged? Maximum Force 0.002927 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.147333 0.001800 NO RMS Displacement 0.042820 0.001200 NO Predicted change in Energy=-4.708437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032116 0.034763 -0.004166 2 6 0 -0.017239 0.002508 1.465508 3 6 0 1.126001 -0.014451 2.187956 4 6 0 2.377116 0.008491 1.506717 5 6 0 2.434868 0.075463 0.081413 6 6 0 1.295058 0.093864 -0.638414 7 1 0 1.348907 0.180985 -1.715551 8 1 0 3.409460 0.122434 -0.385175 9 8 0 3.532107 -0.031330 2.104840 10 6 0 3.636751 -0.082340 3.554336 11 1 0 4.702534 -0.100196 3.751782 12 1 0 3.183455 0.806974 3.986970 13 1 0 3.164893 -0.989393 3.925422 14 1 0 1.088109 -0.058192 3.265744 15 1 0 -0.974405 -0.040133 1.968958 16 6 0 -1.025774 -1.131870 -0.524453 17 8 0 -2.108396 -1.203755 -0.021989 18 6 0 -0.515112 -2.018972 -1.624554 19 6 0 -1.501280 -3.096828 -2.056611 20 1 0 -1.752170 -3.757128 -1.225903 21 1 0 -2.426288 -2.657362 -2.431052 22 1 0 -1.061608 -3.698613 -2.852751 23 1 0 -0.241134 -1.371821 -2.464563 24 1 0 0.428129 -2.449658 -1.270135 25 1 0 -0.616497 0.907415 -0.339569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470103 0.000000 3 C 2.479729 1.352485 0.000000 4 C 2.843916 2.394718 1.424747 0.000000 5 C 2.468803 2.816712 2.481681 1.428044 0.000000 6 C 1.472126 2.481322 2.833493 2.404106 1.348204 7 H 2.203962 3.466605 3.914748 3.386735 2.102267 8 H 3.463712 3.896367 3.442953 2.158233 1.081545 9 O 4.141976 3.606626 2.407601 1.301284 2.304256 10 C 5.112458 4.209755 2.859277 2.405758 3.678398 11 H 6.045020 5.245365 3.904420 3.234146 4.317960 12 H 5.183182 4.153238 2.853824 2.727529 4.043373 13 H 5.168309 4.142584 2.850680 2.732489 4.055028 14 H 3.457724 2.113369 1.079340 2.181780 3.459998 15 H 2.187861 1.082334 2.111948 3.383597 3.898632 16 C 1.618359 2.502779 3.638120 4.123801 3.714938 17 O 2.417681 2.835605 4.093852 4.891452 4.721052 18 C 2.660220 3.725955 4.609402 4.720217 3.999920 19 C 4.022168 4.920730 5.866855 6.114104 5.488882 20 H 4.339316 4.938476 5.826313 6.220780 5.824870 21 H 4.343889 5.297321 6.398357 6.759104 6.116506 22 H 4.807535 5.782419 6.615694 6.676257 5.922695 23 H 2.841781 4.169456 5.035617 4.952934 3.967066 24 H 2.826102 3.700704 4.286683 4.189505 3.497130 25 H 1.102505 2.106246 3.205389 3.630228 3.190642 6 7 8 9 10 6 C 0.000000 7 H 1.081995 0.000000 8 H 2.129704 2.453407 0.000000 9 O 3.541963 4.405318 2.497771 0.000000 10 C 4.805593 5.751110 3.951371 1.454163 0.000000 11 H 5.560789 6.420094 4.340048 2.021648 1.084066 12 H 5.046657 6.022971 4.431176 2.089671 1.087900 13 H 5.049586 6.040543 4.458387 2.089796 1.087705 14 H 3.912595 4.993848 4.330185 2.705836 2.565042 15 H 3.459308 4.361454 4.978618 4.508569 4.876265 16 C 2.627103 2.963344 4.611287 5.375746 6.283085 17 O 3.694225 4.091284 5.686599 6.141112 6.859620 18 C 2.951824 2.884901 4.639390 5.851417 6.914434 19 C 4.473400 4.357057 6.105138 7.214564 8.183472 20 H 4.945795 5.036384 6.511547 7.273170 8.086731 21 H 4.962985 4.777055 6.780032 7.935542 8.900339 22 H 4.983980 4.706919 6.378071 7.689531 8.729420 23 H 2.800525 2.345305 4.459091 6.075665 7.275156 24 H 2.760461 2.822500 4.035733 5.183960 6.258991 25 H 2.098861 2.506759 4.102024 4.905843 5.850831 11 12 13 14 15 11 H 0.000000 12 H 1.784900 0.000000 13 H 1.784703 1.797517 0.000000 14 H 3.647200 2.378898 2.369671 0.000000 15 H 5.950606 4.698699 4.675749 2.436379 0.000000 16 C 7.222468 6.467586 6.114194 4.470668 2.722430 17 O 7.864348 6.936749 6.590567 4.726431 2.569791 18 C 7.733726 7.290718 6.738301 5.507267 4.127964 19 C 9.011356 8.585527 7.873954 6.653247 5.081947 20 H 8.933852 8.506790 7.640288 6.474890 4.962671 21 H 9.776842 9.201188 8.628336 7.180540 5.321461 22 H 9.475959 9.225111 8.434857 7.437064 6.053178 23 H 8.043621 7.622155 7.251150 6.027348 4.686917 24 H 7.000726 6.770128 6.051120 5.169998 4.273715 25 H 6.785759 5.759225 6.007240 4.103214 2.520961 16 17 18 19 20 16 C 0.000000 17 O 1.195704 0.000000 18 C 1.502647 2.402363 0.000000 19 C 2.536666 2.844644 1.523474 0.000000 20 H 2.812768 2.845350 2.170351 1.090421 0.000000 21 H 2.814905 2.831539 2.170386 1.090402 1.765305 22 H 3.465607 3.915775 2.151353 1.090549 1.768314 23 H 2.106481 3.079136 1.095209 2.174866 3.083374 24 H 2.099152 3.089353 1.095813 2.181740 2.542664 25 H 2.088150 2.604546 3.197688 4.445788 4.881936 21 22 23 24 25 21 H 0.000000 22 H 1.767593 0.000000 23 H 2.535475 2.497565 0.000000 24 H 3.088457 2.506767 1.742499 0.000000 25 H 4.511905 5.265900 3.138696 3.636913 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 -0.647774 0.297394 -0.940800 2 6 0 0.263610 1.325510 -0.417769 3 6 0 1.518963 1.048667 0.002542 4 6 0 1.993676 -0.292830 -0.067737 5 6 0 1.172954 -1.334285 -0.597926 6 6 0 -0.077857 -1.057729 -1.018215 7 1 0 -0.678745 -1.846370 -1.451449 8 1 0 1.592129 -2.329462 -0.658381 9 8 0 3.172705 -0.669413 0.334030 10 6 0 4.129190 0.279784 0.880610 11 1 0 5.003565 -0.316507 1.115354 12 1 0 4.369806 1.031405 0.131814 13 1 0 3.723327 0.732949 1.782285 14 1 0 2.145973 1.833244 0.397855 15 1 0 -0.118877 2.335499 -0.346549 16 6 0 -2.063490 0.438460 -0.169482 17 8 0 -2.545485 1.529769 -0.089255 18 6 0 -2.676545 -0.826090 0.362519 19 6 0 -4.002805 -0.614333 1.081662 20 1 0 -3.884745 0.049687 1.938491 21 1 0 -4.747180 -0.177799 0.415088 22 1 0 -4.383301 -1.571763 1.439216 23 1 0 -2.788313 -1.514565 -0.481870 24 1 0 -1.928715 -1.288081 1.016829 25 1 0 -0.982224 0.591637 -1.949305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1722037 0.4561693 0.4245439 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 678.5631042207 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-13362/556606/Gau-16412.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 0.004374 0.000895 0.001435 Ang= 0.54 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= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1194 418. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1459 211. Error on total polarization charges = 0.01625 SCF Done: E(RB3LYP) = -539.277578263 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220272 -0.000807841 -0.000549449 2 6 0.000169595 0.000511238 0.000527786 3 6 0.000257571 0.000056769 -0.000160077 4 6 0.000916778 -0.000207420 0.000616560 5 6 -0.000002627 -0.000108786 -0.000386740 6 6 0.000440694 0.000566506 0.000460287 7 1 -0.000056498 -0.000085814 -0.000377306 8 1 0.000299072 0.000043355 0.000081313 9 8 -0.000562659 0.000201122 -0.000207095 10 6 0.000200732 0.000094828 -0.000009973 11 1 0.000134593 0.000026674 0.000049961 12 1 0.000019311 0.000200868 0.000155786 13 1 -0.000110952 -0.000366811 0.000060505 14 1 0.000077055 0.000028204 0.000313113 15 1 -0.000528732 -0.000190974 -0.000206452 16 6 -0.002408401 0.000321779 -0.000432223 17 8 0.001910966 0.000315201 -0.000173430 18 6 -0.000300177 -0.001061232 0.000403047 19 6 -0.000142363 0.000033269 -0.000051304 20 1 -0.000102781 0.000074751 -0.000121736 21 1 0.000071864 -0.000147393 0.000136203 22 1 0.000027110 0.000027076 0.000021196 23 1 0.000076051 0.000264610 -0.000360331 24 1 0.000646803 -0.000143054 -0.000148533 25 1 0.000187264 0.000353075 0.000358892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408401 RMS 0.000502899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820785 RMS 0.000335209 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.59D-04 DEPred=-4.71D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 4.2426D-01 5.7516D-01 Trust test= 9.74D-01 RLast= 1.92D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00203 0.00438 0.00733 0.00977 0.01262 Eigenvalues --- 0.01695 0.01763 0.01872 0.02027 0.02130 Eigenvalues --- 0.02274 0.02333 0.02800 0.03037 0.04154 Eigenvalues --- 0.04280 0.05037 0.05350 0.05556 0.05711 Eigenvalues --- 0.07151 0.09814 0.10178 0.10740 0.13168 Eigenvalues --- 0.14255 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16045 0.16060 Eigenvalues --- 0.16285 0.18490 0.20641 0.21962 0.22023 Eigenvalues --- 0.23427 0.24458 0.25010 0.25253 0.28832 Eigenvalues --- 0.29946 0.32379 0.33432 0.33908 0.34033 Eigenvalues --- 0.34484 0.34775 0.34828 0.34850 0.34920 Eigenvalues --- 0.35121 0.35385 0.35436 0.35602 0.35689 Eigenvalues --- 0.35926 0.36572 0.37987 0.40479 0.41246 Eigenvalues --- 0.51154 0.55946 0.67187 1.05689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.63620275D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11157 0.05344 -0.08037 -0.08464 Iteration 1 RMS(Cart)= 0.00971046 RMS(Int)= 0.00003641 Iteration 2 RMS(Cart)= 0.00008112 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77809 0.00063 0.00063 0.00087 0.00150 2.77960 R2 2.78192 0.00070 0.00069 0.00077 0.00146 2.78338 R3 3.05826 0.00059 -0.00792 0.00863 0.00072 3.05897 R4 2.08343 0.00007 0.00001 0.00026 0.00027 2.08370 R5 2.55583 0.00079 -0.00063 0.00146 0.00084 2.55666 R6 2.04532 0.00038 -0.00032 0.00096 0.00064 2.04595 R7 2.69238 0.00027 -0.00004 0.00042 0.00038 2.69276 R8 2.03966 0.00031 -0.00031 0.00089 0.00058 2.04024 R9 2.69861 0.00049 -0.00018 0.00099 0.00081 2.69942 R10 2.45907 -0.00026 -0.00010 -0.00030 -0.00040 2.45867 R11 2.54774 0.00054 -0.00063 0.00118 0.00055 2.54829 R12 2.04382 0.00024 -0.00022 0.00065 0.00043 2.04426 R13 2.04467 0.00037 -0.00034 0.00104 0.00070 2.04538 R14 2.74797 0.00027 0.00002 0.00045 0.00047 2.74844 R15 2.04859 0.00014 -0.00017 0.00043 0.00026 2.04885 R16 2.05583 0.00021 -0.00030 0.00068 0.00039 2.05622 R17 2.05546 0.00038 -0.00036 0.00106 0.00070 2.05617 R18 2.25955 -0.00182 0.00209 -0.00286 -0.00076 2.25879 R19 2.83959 0.00073 -0.00073 0.00228 0.00155 2.84114 R20 2.87895 0.00011 -0.00034 0.00053 0.00018 2.87913 R21 2.06964 0.00045 -0.00053 0.00146 0.00093 2.07058 R22 2.07079 0.00056 -0.00029 0.00131 0.00101 2.07180 R23 2.06060 -0.00011 0.00014 -0.00034 -0.00021 2.06039 R24 2.06056 -0.00016 0.00016 -0.00046 -0.00030 2.06026 R25 2.06084 -0.00002 0.00006 -0.00010 -0.00004 2.06079 A1 2.00697 -0.00045 0.00008 -0.00156 -0.00149 2.00548 A2 1.88788 -0.00007 0.00026 0.00061 0.00087 1.88874 A3 1.90378 -0.00009 -0.00057 -0.00253 -0.00312 1.90066 A4 2.03082 0.00064 -0.00085 0.00386 0.00301 2.03383 A5 1.89126 -0.00000 -0.00170 0.00004 -0.00168 1.88959 A6 1.71867 0.00003 0.00317 -0.00070 0.00247 1.72114 A7 2.14461 0.00017 -0.00005 0.00065 0.00059 2.14520 A8 2.04534 -0.00052 0.00071 -0.00282 -0.00211 2.04323 A9 2.09275 0.00035 -0.00061 0.00207 0.00146 2.09420 A10 2.07906 0.00017 -0.00028 0.00074 0.00046 2.07952 A11 2.09928 0.00001 -0.00006 0.00024 0.00017 2.09946 A12 2.10475 -0.00017 0.00035 -0.00098 -0.00063 2.10412 A13 2.11005 -0.00026 0.00056 -0.00127 -0.00071 2.10935 A14 2.16415 0.00029 -0.00049 0.00108 0.00058 2.16473 A15 2.00898 -0.00003 -0.00007 0.00020 0.00012 2.00911 A16 2.09363 0.00014 -0.00004 0.00035 0.00031 2.09394 A17 2.05902 -0.00027 0.00043 -0.00141 -0.00098 2.05804 A18 2.13045 0.00013 -0.00037 0.00103 0.00067 2.13112 A19 2.13129 0.00024 -0.00026 0.00104 0.00078 2.13207 A20 2.06804 -0.00020 0.00000 -0.00086 -0.00086 2.06718 A21 2.08351 -0.00004 0.00023 -0.00012 0.00011 2.08361 A22 2.12129 0.00074 -0.00103 0.00270 0.00167 2.12297 A23 1.82645 -0.00002 -0.00002 -0.00025 -0.00027 1.82618 A24 1.91531 0.00017 -0.00025 0.00105 0.00079 1.91611 A25 1.91570 -0.00011 -0.00019 -0.00030 -0.00049 1.91521 A26 1.92909 -0.00010 0.00033 -0.00077 -0.00044 1.92865 A27 1.92903 -0.00002 0.00035 -0.00050 -0.00015 1.92888 A28 1.94471 0.00008 -0.00021 0.00073 0.00051 1.94522 A29 2.05349 -0.00120 0.00208 -0.00478 -0.00264 2.05085 A30 2.04012 0.00112 0.00026 0.00265 0.00297 2.04309 A31 2.18935 0.00009 -0.00241 0.00215 -0.00019 2.18916 A32 1.98812 -0.00019 0.00091 -0.00118 -0.00027 1.98786 A33 1.87307 -0.00001 0.00026 -0.00082 -0.00056 1.87251 A34 1.86269 0.00025 -0.00074 0.00275 0.00201 1.86471 A35 1.94171 0.00003 -0.00015 -0.00067 -0.00083 1.94088 A36 1.95072 0.00004 -0.00034 0.00121 0.00087 1.95158 A37 1.83897 -0.00011 -0.00001 -0.00125 -0.00125 1.83772 A38 1.94047 0.00012 -0.00009 0.00054 0.00045 1.94091 A39 1.94054 0.00010 -0.00013 0.00059 0.00046 1.94100 A40 1.91397 -0.00007 0.00018 -0.00048 -0.00029 1.91367 A41 1.88649 -0.00015 0.00036 -0.00121 -0.00085 1.88564 A42 1.89101 -0.00000 -0.00013 0.00023 0.00010 1.89111 A43 1.88990 0.00001 -0.00019 0.00031 0.00012 1.89003 D1 -0.03483 -0.00020 0.00012 -0.00125 -0.00113 -0.03597 D2 3.14054 -0.00015 -0.00127 0.00216 0.00089 3.14143 D3 2.26812 0.00023 -0.00077 0.00337 0.00260 2.27073 D4 -0.83968 0.00028 -0.00215 0.00678 0.00463 -0.83506 D5 -2.16300 0.00019 0.00273 0.00172 0.00445 -2.15855 D6 1.01238 0.00024 0.00134 0.00514 0.00647 1.01885 D7 0.03586 0.00018 -0.00138 0.00267 0.00129 0.03714 D8 -3.07715 0.00011 -0.00031 0.00039 0.00008 -3.07708 D9 -2.19714 0.00011 -0.00101 -0.00047 -0.00147 -2.19861 D10 0.97303 0.00004 0.00006 -0.00275 -0.00269 0.97035 D11 2.17078 -0.00026 -0.00338 -0.00167 -0.00505 2.16573 D12 -0.94224 -0.00033 -0.00231 -0.00395 -0.00626 -0.94849 D13 0.84756 -0.00014 0.01010 -0.00124 0.00886 0.85642 D14 -2.31573 0.00017 0.01774 -0.00014 0.01760 -2.29813 D15 3.13759 -0.00030 0.00972 0.00049 0.01021 -3.13539 D16 -0.02570 0.00001 0.01736 0.00159 0.01895 -0.00675 D17 -1.13115 -0.00003 0.00933 0.00164 0.01097 -1.12017 D18 1.98875 0.00028 0.01697 0.00274 0.01971 2.00846 D19 0.00740 0.00012 0.00026 -0.00003 0.00024 0.00764 D20 -3.12000 0.00005 -0.00013 0.00019 0.00006 -3.11993 D21 3.11433 0.00005 0.00172 -0.00362 -0.00191 3.11242 D22 -0.01307 -0.00002 0.00132 -0.00340 -0.00208 -0.01515 D23 0.02171 0.00001 0.00053 0.00012 0.00064 0.02235 D24 -3.11713 -0.00006 0.00081 -0.00200 -0.00119 -3.11832 D25 -3.13413 0.00008 0.00091 -0.00009 0.00082 -3.13331 D26 0.01022 0.00001 0.00119 -0.00220 -0.00101 0.00921 D27 -0.02060 -0.00004 -0.00176 0.00127 -0.00049 -0.02109 D28 3.10799 -0.00007 -0.00042 -0.00065 -0.00107 3.10691 D29 3.11847 0.00003 -0.00202 0.00321 0.00119 3.11966 D30 -0.03613 -0.00000 -0.00068 0.00128 0.00060 -0.03553 D31 -0.01770 0.00019 0.00028 0.00406 0.00434 -0.01337 D32 3.12650 0.00012 0.00054 0.00206 0.00260 3.12910 D33 -0.00972 -0.00007 0.00219 -0.00273 -0.00054 -0.01026 D34 3.10305 -0.00000 0.00111 -0.00044 0.00067 3.10372 D35 -3.13775 -0.00003 0.00078 -0.00070 0.00008 -3.13767 D36 -0.02499 0.00003 -0.00030 0.00159 0.00129 -0.02370 D37 -3.13507 -0.00001 -0.00044 0.00010 -0.00034 -3.13541 D38 -1.06490 -0.00006 -0.00019 -0.00042 -0.00062 -1.06552 D39 1.07783 0.00008 -0.00075 0.00098 0.00023 1.07806 D40 3.13634 -0.00017 -0.00670 -0.00158 -0.00829 3.12806 D41 -0.98938 -0.00026 -0.00610 -0.00385 -0.00995 -0.99933 D42 0.97502 -0.00027 -0.00633 -0.00437 -0.01070 0.96431 D43 -0.02884 0.00015 0.00168 -0.00048 0.00120 -0.02764 D44 2.12862 0.00007 0.00228 -0.00274 -0.00046 2.12816 D45 -2.19017 0.00005 0.00205 -0.00327 -0.00122 -2.19138 D46 -1.04899 -0.00009 -0.00012 -0.00122 -0.00134 -1.05033 D47 1.05383 -0.00014 0.00018 -0.00199 -0.00181 1.05202 D48 -3.13984 -0.00011 -0.00001 -0.00154 -0.00156 -3.14140 D49 3.11440 0.00003 -0.00101 0.00123 0.00022 3.11462 D50 -1.06597 -0.00001 -0.00070 0.00046 -0.00025 -1.06622 D51 1.02355 0.00001 -0.00090 0.00091 0.00001 1.02355 D52 1.06398 0.00013 -0.00068 0.00245 0.00177 1.06575 D53 -3.11639 0.00008 -0.00038 0.00169 0.00131 -3.11508 D54 -1.02687 0.00010 -0.00057 0.00213 0.00156 -1.02531 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.030321 0.001800 NO RMS Displacement 0.009718 0.001200 NO Predicted change in Energy=-2.315153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033589 0.039968 -0.007450 2 6 0 -0.018513 0.001783 1.462876 3 6 0 1.124768 -0.016594 2.186055 4 6 0 2.376675 0.011021 1.506024 5 6 0 2.434704 0.084927 0.080644 6 6 0 1.295029 0.104920 -0.639898 7 1 0 1.349273 0.196685 -1.717003 8 1 0 3.409988 0.136265 -0.384565 9 8 0 3.531323 -0.028365 2.104380 10 6 0 3.637873 -0.089194 3.553609 11 1 0 4.704136 -0.104432 3.749439 12 1 0 3.182123 0.795357 3.993875 13 1 0 3.170069 -1.001328 3.918414 14 1 0 1.086581 -0.064805 3.263949 15 1 0 -0.976862 -0.046106 1.964323 16 6 0 -1.028777 -1.123207 -0.533699 17 8 0 -2.114010 -1.187710 -0.036858 18 6 0 -0.513633 -2.023358 -1.622172 19 6 0 -1.500658 -3.102524 -2.049310 20 1 0 -1.757951 -3.754550 -1.214181 21 1 0 -2.422715 -2.664534 -2.432195 22 1 0 -1.058414 -3.712591 -2.837652 23 1 0 -0.234098 -1.384882 -2.467613 24 1 0 0.428019 -2.452619 -1.260222 25 1 0 -0.615972 0.916729 -0.336009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470899 0.000000 3 C 2.481220 1.352928 0.000000 4 C 2.846193 2.395594 1.424948 0.000000 5 C 2.470273 2.817046 2.481732 1.428474 0.000000 6 C 1.472900 2.481468 2.833683 2.404944 1.348494 7 H 2.204413 3.467052 3.915322 3.387909 2.102899 8 H 3.465502 3.896888 3.442918 2.158182 1.081774 9 O 4.144043 3.607460 2.407970 1.301074 2.304542 10 C 5.116391 4.212909 2.862023 2.406920 3.679595 11 H 6.048231 5.248148 3.906886 3.234704 4.318128 12 H 5.188643 4.156896 2.856604 2.730079 4.046816 13 H 5.173019 4.147644 2.855526 2.733852 4.055760 14 H 3.459452 2.114126 1.079647 2.181832 3.460243 15 H 2.187479 1.082671 2.113500 3.385190 3.899256 16 C 1.618738 2.504505 3.641346 4.128443 3.719234 17 O 2.415825 2.838169 4.099089 4.897315 4.724850 18 C 2.663659 3.723420 4.605871 4.719977 4.004639 19 C 4.024517 4.916190 5.861240 6.112959 5.493962 20 H 4.339122 4.929737 5.817557 6.218855 5.830652 21 H 4.347602 5.297265 6.397222 6.760348 6.121145 22 H 4.810614 5.776895 6.607897 6.673279 5.927855 23 H 2.850053 4.173495 5.037395 4.955247 3.971958 24 H 2.827633 3.693066 4.277440 4.185558 3.501977 25 H 1.102648 2.104773 3.203447 3.628957 3.189376 6 7 8 9 10 6 C 0.000000 7 H 1.082367 0.000000 8 H 2.130546 2.454707 0.000000 9 O 3.542574 4.406240 2.497333 0.000000 10 C 4.807504 5.753152 3.951200 1.454413 0.000000 11 H 5.561664 6.420884 4.338518 2.021755 1.084203 12 H 5.050710 6.027592 4.433629 2.090610 1.088105 13 H 5.051511 6.042223 4.457276 2.089948 1.088077 14 H 3.913090 4.994723 4.330162 2.706047 2.567798 15 H 3.459229 4.361423 4.979457 4.510395 4.880929 16 C 2.630523 2.966048 4.616399 5.380766 6.289109 17 O 3.695416 4.090693 5.691077 6.148070 6.868941 18 C 2.960691 2.899655 4.646551 5.850543 6.911201 19 C 4.482188 4.372335 6.113556 7.212796 8.177858 20 H 4.954392 5.051725 6.521831 7.271431 8.079700 21 H 4.970295 4.788107 6.786581 7.936023 8.899042 22 H 4.994218 4.726019 6.387327 7.685238 8.719652 23 H 2.810389 2.360473 4.464565 6.076319 7.275031 24 H 2.770833 2.841860 4.044902 5.179580 6.249952 25 H 2.098407 2.507548 4.101200 4.903953 5.851172 11 12 13 14 15 11 H 0.000000 12 H 1.784907 0.000000 13 H 1.785030 1.798309 0.000000 14 H 3.650201 2.379908 2.376199 0.000000 15 H 5.955147 4.703647 4.682730 2.438683 0.000000 16 C 7.228378 6.473908 6.120986 4.474045 2.720837 17 O 7.873794 6.944666 6.603060 4.732866 2.569259 18 C 7.730561 7.289975 6.731441 5.501889 4.121535 19 C 9.006303 8.581491 7.864124 6.644717 5.072012 20 H 8.928574 8.498812 7.629491 6.462137 4.946265 21 H 9.775414 9.202142 8.624136 7.177730 5.317521 22 H 9.466549 9.218108 8.418756 7.425421 6.042246 23 H 8.042228 7.627243 7.246848 6.028067 4.688931 24 H 6.992557 6.763133 6.036833 5.157856 4.261770 25 H 6.785072 5.760916 6.009423 4.101438 2.519686 16 17 18 19 20 16 C 0.000000 17 O 1.195300 0.000000 18 C 1.503469 2.402652 0.000000 19 C 2.537212 2.844763 1.523570 0.000000 20 H 2.814021 2.846319 2.170670 1.090311 0.000000 21 H 2.814790 2.830892 2.170677 1.090241 1.764541 22 H 3.466121 3.915834 2.151206 1.090525 1.768268 23 H 2.107134 3.079207 1.095702 2.174729 3.083593 24 H 2.101768 3.091687 1.096349 2.182850 2.544721 25 H 2.090653 2.600437 3.210732 4.457855 4.888368 21 22 23 24 25 21 H 0.000000 22 H 1.767523 0.000000 23 H 2.535510 2.496930 0.000000 24 H 3.089517 2.507050 1.742486 0.000000 25 H 4.525899 5.280585 3.160218 3.646450 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 -0.648992 0.299027 -0.942905 2 6 0 0.260496 1.325997 -0.412141 3 6 0 1.516284 1.049356 0.008431 4 6 0 1.994801 -0.290600 -0.069113 5 6 0 1.177010 -1.330593 -0.607789 6 6 0 -0.074042 -1.054319 -1.028475 7 1 0 -0.672742 -1.841918 -1.467526 8 1 0 1.599674 -2.324153 -0.674331 9 8 0 3.174360 -0.666802 0.330770 10 6 0 4.128378 0.278810 0.888429 11 1 0 5.003517 -0.318473 1.118390 12 1 0 4.369460 1.038765 0.147943 13 1 0 3.719965 0.721522 1.794584 14 1 0 2.141302 1.833056 0.409435 15 1 0 -0.126515 2.334132 -0.334276 16 6 0 -2.068049 0.434571 -0.175954 17 8 0 -2.553704 1.524258 -0.102018 18 6 0 -2.673816 -0.828498 0.370050 19 6 0 -3.997851 -0.615540 1.093132 20 1 0 -3.878910 0.055328 1.944346 21 1 0 -4.746515 -0.186219 0.426941 22 1 0 -4.373532 -1.571588 1.459304 23 1 0 -2.787802 -1.524042 -0.468871 24 1 0 -1.921297 -1.284837 1.023848 25 1 0 -0.977161 0.599520 -1.951787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1658430 0.4556105 0.4246543 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 678.3154393133 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-13362/556606/Gau-16412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000575 -0.000047 -0.000499 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10898508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1370 837. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1615 502. Error on total polarization charges = 0.01627 SCF Done: E(RB3LYP) = -539.277608058 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000583646 -0.000285093 -0.000488338 2 6 0.000122821 -0.000033355 0.000352572 3 6 0.000028583 0.000007086 -0.000140538 4 6 0.000520087 0.000036569 0.000409093 5 6 -0.000112644 -0.000083146 -0.000325897 6 6 0.000313755 0.000140336 0.000338604 7 1 -0.000030055 -0.000083544 -0.000180924 8 1 0.000120434 0.000026175 0.000054011 9 8 -0.000406962 0.000111596 -0.000158266 10 6 0.000074890 -0.000031974 0.000023464 11 1 0.000047489 0.000016708 0.000015596 12 1 0.000005897 0.000070161 0.000035426 13 1 -0.000058193 -0.000110203 -0.000002159 14 1 0.000048439 0.000044055 0.000127842 15 1 -0.000244656 -0.000026502 -0.000110803 16 6 -0.001198130 -0.000133814 0.000114754 17 8 0.001059406 0.000307231 -0.000207839 18 6 -0.000075035 -0.000403835 0.000153578 19 6 -0.000057585 0.000036937 -0.000003105 20 1 -0.000045046 0.000007925 -0.000042958 21 1 0.000025469 -0.000044221 0.000056744 22 1 0.000026755 0.000001722 0.000016004 23 1 0.000035008 0.000180619 -0.000189467 24 1 0.000237960 0.000070282 -0.000062852 25 1 0.000144960 0.000178285 0.000215457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198130 RMS 0.000262680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063152 RMS 0.000147227 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.98D-05 DEPred=-2.32D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 7.1352D-01 1.3270D-01 Trust test= 1.29D+00 RLast= 4.42D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00240 0.00438 0.00663 0.00977 0.01169 Eigenvalues --- 0.01700 0.01765 0.01880 0.02031 0.02181 Eigenvalues --- 0.02273 0.02312 0.02792 0.02924 0.04056 Eigenvalues --- 0.04191 0.04986 0.05330 0.05548 0.05710 Eigenvalues --- 0.07038 0.09847 0.10183 0.10745 0.13095 Eigenvalues --- 0.14152 0.15618 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16019 0.16059 Eigenvalues --- 0.16081 0.18275 0.20549 0.21884 0.22029 Eigenvalues --- 0.23400 0.24352 0.25013 0.25343 0.28541 Eigenvalues --- 0.29945 0.32387 0.33423 0.33461 0.33961 Eigenvalues --- 0.34266 0.34776 0.34829 0.34843 0.34921 Eigenvalues --- 0.34970 0.35384 0.35447 0.35562 0.35676 Eigenvalues --- 0.35769 0.35941 0.37899 0.39595 0.41192 Eigenvalues --- 0.51043 0.55714 0.67663 1.01637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.40175563D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63620 -0.33638 -0.11143 -0.42883 0.24044 Iteration 1 RMS(Cart)= 0.00708991 RMS(Int)= 0.00004132 Iteration 2 RMS(Cart)= 0.00003604 RMS(Int)= 0.00003273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77960 0.00028 0.00121 0.00053 0.00174 2.78133 R2 2.78338 0.00026 0.00195 -0.00055 0.00140 2.78478 R3 3.05897 0.00004 -0.00095 -0.00097 -0.00192 3.05705 R4 2.08370 0.00000 0.00018 -0.00002 0.00016 2.08387 R5 2.55666 0.00020 0.00127 -0.00095 0.00032 2.55698 R6 2.04595 0.00017 0.00087 -0.00033 0.00054 2.04649 R7 2.69276 0.00009 0.00079 -0.00059 0.00020 2.69296 R8 2.04024 0.00012 0.00040 0.00012 0.00051 2.04075 R9 2.69942 0.00025 0.00068 0.00020 0.00088 2.70031 R10 2.45867 -0.00033 0.00012 -0.00103 -0.00091 2.45776 R11 2.54829 0.00005 0.00071 -0.00073 -0.00002 2.54827 R12 2.04426 0.00009 0.00046 -0.00014 0.00032 2.04458 R13 2.04538 0.00017 0.00069 -0.00002 0.00067 2.04605 R14 2.74844 0.00007 0.00082 -0.00056 0.00026 2.74870 R15 2.04885 0.00005 0.00026 -0.00008 0.00019 2.04903 R16 2.05622 0.00007 0.00039 -0.00015 0.00024 2.05646 R17 2.05617 0.00011 0.00072 -0.00026 0.00045 2.05662 R18 2.25879 -0.00106 -0.00043 -0.00025 -0.00068 2.25811 R19 2.84114 0.00018 0.00190 -0.00107 0.00082 2.84197 R20 2.87913 0.00003 0.00029 -0.00028 0.00001 2.87914 R21 2.07058 0.00026 0.00094 0.00008 0.00103 2.07160 R22 2.07180 0.00016 0.00126 -0.00065 0.00060 2.07240 R23 2.06039 -0.00002 -0.00024 0.00016 -0.00008 2.06030 R24 2.06026 -0.00006 -0.00033 0.00010 -0.00023 2.06003 R25 2.06079 -0.00000 0.00003 -0.00005 -0.00002 2.06077 A1 2.00548 -0.00014 -0.00177 0.00060 -0.00117 2.00430 A2 1.88874 -0.00007 -0.00033 0.00096 0.00064 1.88938 A3 1.90066 -0.00007 -0.00376 0.00038 -0.00339 1.89727 A4 2.03383 0.00022 0.00372 -0.00155 0.00216 2.03599 A5 1.88959 0.00001 -0.00122 -0.00031 -0.00158 1.88801 A6 1.72114 0.00006 0.00361 -0.00011 0.00351 1.72465 A7 2.14520 0.00002 0.00065 -0.00022 0.00044 2.14564 A8 2.04323 -0.00023 -0.00233 0.00034 -0.00199 2.04124 A9 2.09420 0.00020 0.00166 -0.00003 0.00163 2.09583 A10 2.07952 0.00006 0.00076 -0.00043 0.00033 2.07985 A11 2.09946 0.00003 -0.00023 0.00061 0.00038 2.09984 A12 2.10412 -0.00009 -0.00050 -0.00019 -0.00069 2.10343 A13 2.10935 -0.00007 -0.00113 0.00084 -0.00030 2.10905 A14 2.16473 0.00007 0.00176 -0.00176 0.00000 2.16473 A15 2.00911 -0.00000 -0.00063 0.00092 0.00029 2.00940 A16 2.09394 0.00003 0.00049 -0.00036 0.00013 2.09407 A17 2.05804 -0.00011 -0.00117 0.00030 -0.00087 2.05717 A18 2.13112 0.00008 0.00066 0.00006 0.00073 2.13185 A19 2.13207 0.00009 0.00101 -0.00031 0.00070 2.13278 A20 2.06718 -0.00009 -0.00107 0.00018 -0.00090 2.06628 A21 2.08361 -0.00000 0.00007 0.00013 0.00020 2.08381 A22 2.12297 0.00021 0.00333 -0.00271 0.00062 2.12359 A23 1.82618 0.00000 0.00007 -0.00030 -0.00023 1.82595 A24 1.91611 0.00003 0.00076 -0.00040 0.00035 1.91646 A25 1.91521 -0.00006 -0.00029 -0.00040 -0.00069 1.91451 A26 1.92865 -0.00003 -0.00067 0.00046 -0.00021 1.92844 A27 1.92888 0.00002 -0.00040 0.00071 0.00031 1.92919 A28 1.94522 0.00004 0.00051 -0.00009 0.00042 1.94564 A29 2.05085 -0.00050 -0.00343 0.00161 -0.00202 2.04883 A30 2.04309 0.00020 0.00447 -0.00288 0.00139 2.04448 A31 2.18916 0.00030 -0.00042 0.00126 0.00064 2.18980 A32 1.98786 -0.00005 0.00052 -0.00059 -0.00007 1.98779 A33 1.87251 -0.00004 0.00081 -0.00198 -0.00117 1.87133 A34 1.86471 0.00004 0.00027 0.00112 0.00140 1.86610 A35 1.94088 0.00004 -0.00097 0.00061 -0.00036 1.94052 A36 1.95158 0.00007 0.00051 0.00093 0.00143 1.95302 A37 1.83772 -0.00006 -0.00122 -0.00015 -0.00137 1.83636 A38 1.94091 0.00006 0.00028 0.00025 0.00053 1.94144 A39 1.94100 0.00003 0.00041 -0.00006 0.00035 1.94135 A40 1.91367 -0.00004 0.00011 -0.00053 -0.00041 1.91326 A41 1.88564 -0.00006 -0.00088 0.00020 -0.00067 1.88496 A42 1.89111 -0.00001 -0.00002 -0.00004 -0.00006 1.89105 A43 1.89003 0.00002 0.00007 0.00018 0.00025 1.89028 D1 -0.03597 -0.00001 -0.00060 0.00423 0.00364 -0.03233 D2 3.14143 -0.00005 -0.00002 0.00118 0.00118 -3.14058 D3 2.27073 0.00012 0.00277 0.00347 0.00624 2.27696 D4 -0.83506 0.00008 0.00335 0.00042 0.00378 -0.83128 D5 -2.15855 0.00013 0.00511 0.00394 0.00904 -2.14951 D6 1.01885 0.00008 0.00569 0.00089 0.00658 1.02543 D7 0.03714 0.00001 -0.00006 -0.00270 -0.00276 0.03438 D8 -3.07708 -0.00000 -0.00062 -0.00246 -0.00309 -3.08017 D9 -2.19861 0.00003 -0.00145 -0.00321 -0.00466 -2.20327 D10 0.97035 0.00002 -0.00201 -0.00297 -0.00498 0.96536 D11 2.16573 -0.00017 -0.00709 -0.00204 -0.00912 2.15661 D12 -0.94849 -0.00018 -0.00765 -0.00180 -0.00945 -0.95794 D13 0.85642 -0.00007 -0.00436 0.00018 -0.00422 0.85220 D14 -2.29813 -0.00000 -0.00290 -0.00037 -0.00326 -2.30139 D15 -3.13539 -0.00014 -0.00394 0.00060 -0.00338 -3.13876 D16 -0.00675 -0.00007 -0.00248 0.00004 -0.00242 -0.00917 D17 -1.12017 0.00000 -0.00170 -0.00048 -0.00218 -1.12235 D18 2.00846 0.00007 -0.00024 -0.00103 -0.00122 2.00724 D19 0.00764 0.00002 0.00149 -0.00329 -0.00181 0.00583 D20 -3.11993 -0.00003 -0.00059 -0.00248 -0.00308 -3.12301 D21 3.11242 0.00005 0.00080 -0.00015 0.00065 3.11307 D22 -0.01515 0.00000 -0.00127 0.00065 -0.00062 -0.01577 D23 0.02235 -0.00003 -0.00170 0.00065 -0.00105 0.02130 D24 -3.11832 -0.00002 -0.00061 -0.00018 -0.00079 -3.11910 D25 -3.13331 0.00002 0.00038 -0.00016 0.00023 -3.13308 D26 0.00921 0.00003 0.00147 -0.00099 0.00049 0.00970 D27 -0.02109 0.00003 0.00106 0.00081 0.00188 -0.01921 D28 3.10691 -0.00000 -0.00001 0.00070 0.00070 3.10762 D29 3.11966 0.00002 0.00007 0.00157 0.00164 3.12130 D30 -0.03553 -0.00001 -0.00101 0.00146 0.00046 -0.03507 D31 -0.01337 0.00007 0.00410 -0.00039 0.00371 -0.00966 D32 3.12910 0.00009 0.00514 -0.00118 0.00396 3.13306 D33 -0.01026 -0.00003 -0.00021 0.00035 0.00015 -0.01010 D34 3.10372 -0.00001 0.00034 0.00012 0.00047 3.10418 D35 -3.13767 0.00001 0.00093 0.00046 0.00140 -3.13627 D36 -0.02370 0.00002 0.00148 0.00023 0.00171 -0.02199 D37 -3.13541 -0.00000 0.00071 -0.00238 -0.00167 -3.13708 D38 -1.06552 -0.00002 0.00034 -0.00220 -0.00187 -1.06739 D39 1.07806 0.00000 0.00128 -0.00285 -0.00157 1.07649 D40 3.12806 -0.00008 -0.01159 0.00160 -0.00997 3.11808 D41 -0.99933 -0.00009 -0.01189 0.00053 -0.01135 -1.01067 D42 0.96431 -0.00016 -0.01279 -0.00003 -0.01280 0.95152 D43 -0.02764 -0.00001 -0.00993 0.00100 -0.00895 -0.03659 D44 2.12816 -0.00002 -0.01023 -0.00008 -0.01033 2.11783 D45 -2.19138 -0.00009 -0.01113 -0.00063 -0.01178 -2.20316 D46 -1.05033 -0.00003 0.00029 -0.00164 -0.00135 -1.05169 D47 1.05202 -0.00005 -0.00036 -0.00125 -0.00161 1.05041 D48 -3.14140 -0.00003 0.00007 -0.00141 -0.00134 3.14045 D49 3.11462 0.00002 -0.00042 0.00093 0.00051 3.11512 D50 -1.06622 0.00001 -0.00106 0.00131 0.00025 -1.06597 D51 1.02355 0.00002 -0.00064 0.00116 0.00052 1.02407 D52 1.06575 0.00003 0.00142 0.00011 0.00153 1.06729 D53 -3.11508 0.00001 0.00078 0.00050 0.00128 -3.11380 D54 -1.02531 0.00003 0.00120 0.00035 0.00154 -1.02376 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.032615 0.001800 NO RMS Displacement 0.007086 0.001200 NO Predicted change in Energy=-1.159697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031033 0.036770 -0.009128 2 6 0 -0.016907 -0.002421 1.462101 3 6 0 1.125717 -0.017678 2.186699 4 6 0 2.378658 0.012128 1.508443 5 6 0 2.438221 0.083721 0.082540 6 6 0 1.299430 0.101566 -0.639436 7 1 0 1.354746 0.191162 -1.717027 8 1 0 3.414504 0.136201 -0.380845 9 8 0 3.532083 -0.023366 2.108353 10 6 0 3.637493 -0.086323 3.557713 11 1 0 4.703756 -0.099063 3.754259 12 1 0 3.179220 0.796357 3.999421 13 1 0 3.171585 -1.000737 3.919944 14 1 0 1.086781 -0.063908 3.264924 15 1 0 -0.976809 -0.051345 1.961092 16 6 0 -1.028630 -1.122030 -0.537333 17 8 0 -2.112092 -1.184657 -0.037259 18 6 0 -0.518423 -2.021094 -1.629625 19 6 0 -1.504359 -3.104775 -2.047775 20 1 0 -1.751296 -3.758303 -1.210755 21 1 0 -2.432042 -2.671420 -2.421904 22 1 0 -1.066204 -3.712504 -2.840180 23 1 0 -0.250117 -1.380872 -2.478084 24 1 0 0.429874 -2.444659 -1.277481 25 1 0 -0.608790 0.918103 -0.333895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471819 0.000000 3 C 2.482477 1.353095 0.000000 4 C 2.847848 2.396058 1.425054 0.000000 5 C 2.471401 2.817493 2.482022 1.428941 0.000000 6 C 1.473641 2.481937 2.833978 2.405435 1.348486 7 H 2.204799 3.467818 3.916011 3.388820 2.103307 8 H 3.466956 3.897467 3.443036 2.158188 1.081945 9 O 4.145255 3.607411 2.407648 1.300593 2.304760 10 C 5.118163 4.213463 2.862413 2.407045 3.680216 11 H 6.049774 5.248618 3.907202 3.234522 4.318284 12 H 5.191452 4.158278 2.857532 2.731463 4.049554 13 H 5.174050 4.147784 2.855892 2.733124 4.054570 14 H 3.461079 2.114730 1.079918 2.181732 3.460601 15 H 2.187241 1.082957 2.114863 3.386455 3.899953 16 C 1.617720 2.504963 3.644331 4.132931 3.722517 17 O 2.413189 2.834706 4.097711 4.897788 4.725303 18 C 2.664275 3.726302 4.613155 4.730173 4.012917 19 C 4.024435 4.914910 5.863296 6.118790 5.499881 20 H 4.336564 4.925333 5.814823 6.218256 5.829735 21 H 4.349785 5.295463 6.398377 6.766971 6.130458 22 H 4.810768 5.777140 6.612546 6.682101 5.935875 23 H 2.855424 4.180857 5.050882 4.974264 3.991114 24 H 2.824649 3.697221 4.286604 4.194631 3.503687 25 H 1.102735 2.103162 3.199624 3.624893 3.186517 6 7 8 9 10 6 C 0.000000 7 H 1.082723 0.000000 8 H 2.131104 2.455810 0.000000 9 O 3.542696 4.406853 2.497076 0.000000 10 C 4.808107 5.754199 3.951136 1.454551 0.000000 11 H 5.561856 6.421454 4.337811 2.021770 1.084302 12 H 5.053251 6.030982 4.435977 2.091076 1.088230 13 H 5.050542 6.041272 4.455156 2.089754 1.088317 14 H 3.913647 4.995669 4.330123 2.705329 2.567559 15 H 3.459391 4.361595 4.980307 4.511383 4.882847 16 C 2.632009 2.965912 4.620505 5.385798 6.294028 17 O 3.695331 4.090656 5.692624 6.148899 6.869344 18 C 2.964920 2.900083 4.656317 5.862593 6.922676 19 C 4.486120 4.375737 6.121910 7.220403 8.183592 20 H 4.952971 5.049959 6.522376 7.271885 8.078413 21 H 4.979009 4.799062 6.799320 7.943942 8.903808 22 H 4.998662 4.728750 6.398249 7.696879 8.729661 23 H 2.824773 2.371937 4.486576 6.097808 7.295218 24 H 2.765229 2.827745 4.046332 5.191361 6.263358 25 H 2.097949 2.509377 4.098837 4.898752 5.846743 11 12 13 14 15 11 H 0.000000 12 H 1.784963 0.000000 13 H 1.785502 1.798867 0.000000 14 H 3.650095 2.378622 2.377626 0.000000 15 H 5.957058 4.705950 4.684828 2.441012 0.000000 16 C 7.233565 6.478298 6.125670 4.477918 2.718672 17 O 7.874637 6.943860 6.603826 4.732154 2.562551 18 C 7.742840 7.300463 6.742032 5.510342 4.121077 19 C 9.013246 8.586229 7.867979 6.647229 5.066829 20 H 8.927995 8.497109 7.626467 6.460259 4.939835 21 H 9.781699 9.205714 8.626173 7.177831 5.309722 22 H 9.478186 9.226787 8.426850 7.431009 6.038566 23 H 8.063869 7.645832 7.265487 6.041840 4.690629 24 H 7.006161 6.775602 6.051042 5.170391 4.265566 25 H 6.780175 5.756863 6.005691 4.097659 2.518379 16 17 18 19 20 16 C 0.000000 17 O 1.194942 0.000000 18 C 1.503905 2.403130 0.000000 19 C 2.537525 2.845763 1.523575 0.000000 20 H 2.815258 2.851476 2.171018 1.090266 0.000000 21 H 2.814567 2.828315 2.170845 1.090122 1.763976 22 H 3.466276 3.916663 2.150900 1.090513 1.768183 23 H 2.107035 3.076211 1.096246 2.174886 3.084126 24 H 2.103426 3.096344 1.096668 2.184116 2.547080 25 H 2.092796 2.601828 3.213403 4.463516 4.893156 21 22 23 24 25 21 H 0.000000 22 H 1.767576 0.000000 23 H 2.535640 2.496721 0.000000 24 H 3.090581 2.507530 1.742263 0.000000 25 H 4.535274 5.285187 3.164092 3.643809 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 -0.649650 0.293302 -0.940997 2 6 0 0.259788 1.322626 -0.412163 3 6 0 1.516885 1.048648 0.006776 4 6 0 1.997408 -0.290860 -0.068026 5 6 0 1.179216 -1.333894 -0.601424 6 6 0 -0.072672 -1.060307 -1.021354 7 1 0 -0.671931 -1.850375 -1.456060 8 1 0 1.603689 -2.327046 -0.665276 9 8 0 3.178171 -0.663828 0.329764 10 6 0 4.131119 0.283618 0.886500 11 1 0 5.007268 -0.312458 1.116209 12 1 0 4.371038 1.043731 0.145614 13 1 0 3.721840 0.725743 1.792839 14 1 0 2.142535 1.834333 0.403619 15 1 0 -0.129776 2.330321 -0.337418 16 6 0 -2.070171 0.432654 -0.179605 17 8 0 -2.551491 1.524114 -0.109382 18 6 0 -2.682013 -0.827673 0.367160 19 6 0 -4.001141 -0.607034 1.096887 20 1 0 -3.873924 0.060328 1.949602 21 1 0 -4.749698 -0.169999 0.435805 22 1 0 -4.381894 -1.561547 1.461787 23 1 0 -2.805525 -1.519840 -0.473914 24 1 0 -1.929188 -1.293055 1.014737 25 1 0 -0.970486 0.591092 -1.953128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1693910 0.4549469 0.4240106 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 678.1525465778 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-13362/556606/Gau-16412.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001809 0.000060 0.000097 Ang= 0.21 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 7.44D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1591 254. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1642 645. Error on total polarization charges = 0.01628 SCF Done: E(RB3LYP) = -539.277620814 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000168453 -0.000168249 -0.000040871 2 6 0.000079011 0.000010676 0.000100273 3 6 -0.000179833 0.000027457 -0.000050848 4 6 0.000061749 0.000036905 0.000029973 5 6 -0.000033986 0.000023108 -0.000075080 6 6 0.000014311 0.000038319 0.000042498 7 1 0.000045248 -0.000066724 0.000059562 8 1 -0.000019831 -0.000016159 0.000016092 9 8 -0.000099319 0.000075705 -0.000065107 10 6 0.000033455 -0.000081691 0.000057303 11 1 -0.000024692 -0.000004691 0.000014039 12 1 0.000012988 -0.000013982 -0.000025775 13 1 0.000022714 0.000057349 -0.000012143 14 1 -0.000009120 -0.000008833 -0.000041906 15 1 0.000024444 -0.000034281 -0.000030919 16 6 -0.000268518 0.000038236 0.000005103 17 8 0.000135019 0.000015836 -0.000092947 18 6 0.000159585 -0.000060259 0.000157453 19 6 0.000043092 0.000007957 -0.000027302 20 1 0.000014943 -0.000008454 0.000019252 21 1 0.000008489 0.000023257 0.000001167 22 1 -0.000018914 -0.000016298 -0.000002212 23 1 -0.000094477 0.000056699 -0.000053948 24 1 -0.000085268 0.000001053 -0.000038098 25 1 0.000010460 0.000067065 0.000054442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268518 RMS 0.000070254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163937 RMS 0.000039845 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.28D-05 DEPred=-1.16D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 7.1352D-01 1.1028D-01 Trust test= 1.10D+00 RLast= 3.68D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00234 0.00437 0.00555 0.00973 0.01059 Eigenvalues --- 0.01706 0.01776 0.01885 0.02035 0.02188 Eigenvalues --- 0.02277 0.02329 0.02824 0.02930 0.03938 Eigenvalues --- 0.04209 0.05223 0.05337 0.05543 0.05710 Eigenvalues --- 0.07028 0.09947 0.10187 0.10747 0.13139 Eigenvalues --- 0.14336 0.15826 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16040 0.16063 Eigenvalues --- 0.16371 0.18237 0.20610 0.21921 0.22030 Eigenvalues --- 0.23438 0.24979 0.25180 0.25581 0.28129 Eigenvalues --- 0.29962 0.32459 0.33415 0.33717 0.33956 Eigenvalues --- 0.34404 0.34776 0.34830 0.34843 0.34920 Eigenvalues --- 0.35172 0.35410 0.35446 0.35625 0.35691 Eigenvalues --- 0.35939 0.36829 0.37903 0.39910 0.41145 Eigenvalues --- 0.51205 0.57700 0.67601 1.02506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.84614575D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34929 -0.12896 -0.17376 -0.03261 -0.05501 RFO-DIIS coefs: 0.04106 Iteration 1 RMS(Cart)= 0.00391740 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78133 -0.00001 0.00093 -0.00047 0.00046 2.78179 R2 2.78478 -0.00003 0.00092 -0.00060 0.00032 2.78510 R3 3.05705 0.00004 -0.00006 -0.00056 -0.00062 3.05643 R4 2.08387 0.00003 0.00012 0.00004 0.00016 2.08403 R5 2.55698 -0.00016 0.00048 -0.00068 -0.00021 2.55677 R6 2.04649 -0.00003 0.00044 -0.00041 0.00003 2.04652 R7 2.69296 0.00004 0.00025 -0.00010 0.00016 2.69312 R8 2.04075 -0.00004 0.00034 -0.00031 0.00002 2.04077 R9 2.70031 -0.00002 0.00053 -0.00034 0.00020 2.70050 R10 2.45776 -0.00006 -0.00033 0.00003 -0.00030 2.45746 R11 2.54827 -0.00011 0.00023 -0.00042 -0.00018 2.54808 R12 2.04458 -0.00003 0.00026 -0.00025 0.00002 2.04460 R13 2.04605 -0.00006 0.00046 -0.00046 -0.00000 2.04605 R14 2.74870 0.00003 0.00028 -0.00012 0.00016 2.74886 R15 2.04903 -0.00002 0.00015 -0.00016 -0.00001 2.04903 R16 2.05646 -0.00003 0.00022 -0.00024 -0.00002 2.05644 R17 2.05662 -0.00006 0.00039 -0.00043 -0.00004 2.05658 R18 2.25811 -0.00016 -0.00058 0.00041 -0.00016 2.25795 R19 2.84197 -0.00004 0.00085 -0.00073 0.00012 2.84209 R20 2.87914 -0.00003 0.00010 -0.00021 -0.00011 2.87903 R21 2.07160 0.00005 0.00067 -0.00030 0.00037 2.07197 R22 2.07240 -0.00009 0.00056 -0.00063 -0.00007 2.07234 R23 2.06030 0.00002 -0.00011 0.00013 0.00002 2.06032 R24 2.06003 0.00000 -0.00018 0.00013 -0.00005 2.05998 R25 2.06077 0.00000 -0.00001 0.00001 -0.00000 2.06077 A1 2.00430 0.00000 -0.00088 0.00065 -0.00024 2.00406 A2 1.88938 -0.00003 0.00025 0.00019 0.00044 1.88982 A3 1.89727 -0.00003 -0.00213 0.00049 -0.00164 1.89562 A4 2.03599 0.00007 0.00180 -0.00056 0.00124 2.03723 A5 1.88801 0.00000 -0.00081 0.00007 -0.00076 1.88725 A6 1.72465 -0.00002 0.00185 -0.00102 0.00084 1.72549 A7 2.14564 0.00001 0.00033 -0.00021 0.00013 2.14576 A8 2.04124 -0.00002 -0.00139 0.00083 -0.00056 2.04068 A9 2.09583 0.00001 0.00107 -0.00062 0.00045 2.09628 A10 2.07985 -0.00001 0.00032 -0.00026 0.00006 2.07990 A11 2.09984 -0.00001 0.00012 -0.00007 0.00005 2.09989 A12 2.10343 0.00001 -0.00043 0.00033 -0.00010 2.10332 A13 2.10905 -0.00001 -0.00043 0.00038 -0.00005 2.10900 A14 2.16473 0.00008 0.00041 -0.00015 0.00026 2.16499 A15 2.00940 -0.00008 0.00002 -0.00023 -0.00021 2.00920 A16 2.09407 -0.00001 0.00017 -0.00013 0.00004 2.09411 A17 2.05717 -0.00000 -0.00065 0.00042 -0.00023 2.05694 A18 2.13185 0.00001 0.00047 -0.00028 0.00019 2.13204 A19 2.13278 0.00001 0.00053 -0.00037 0.00016 2.13294 A20 2.06628 0.00004 -0.00060 0.00063 0.00004 2.06632 A21 2.08381 -0.00005 0.00008 -0.00027 -0.00019 2.08362 A22 2.12359 0.00011 0.00106 -0.00052 0.00055 2.12413 A23 1.82595 0.00003 -0.00010 0.00017 0.00007 1.82601 A24 1.91646 -0.00003 0.00036 -0.00042 -0.00006 1.91640 A25 1.91451 0.00001 -0.00033 0.00022 -0.00011 1.91441 A26 1.92844 -0.00000 -0.00027 0.00019 -0.00007 1.92837 A27 1.92919 -0.00001 -0.00001 0.00005 0.00005 1.92924 A28 1.94564 0.00000 0.00031 -0.00019 0.00012 1.94576 A29 2.04883 0.00002 -0.00176 0.00147 -0.00033 2.04850 A30 2.04448 -0.00001 0.00156 -0.00103 0.00048 2.04496 A31 2.18980 -0.00001 0.00034 -0.00045 -0.00016 2.18964 A32 1.98779 -0.00001 -0.00004 -0.00011 -0.00015 1.98763 A33 1.87133 -0.00003 -0.00034 -0.00042 -0.00076 1.87057 A34 1.86610 0.00005 0.00081 0.00018 0.00099 1.86709 A35 1.94052 -0.00001 -0.00037 -0.00015 -0.00053 1.93999 A36 1.95302 -0.00003 0.00072 -0.00047 0.00025 1.95327 A37 1.83636 0.00004 -0.00083 0.00107 0.00024 1.83660 A38 1.94144 -0.00002 0.00029 -0.00032 -0.00003 1.94142 A39 1.94135 -0.00004 0.00026 -0.00039 -0.00013 1.94123 A40 1.91326 0.00005 -0.00018 0.00038 0.00020 1.91346 A41 1.88496 0.00003 -0.00051 0.00042 -0.00009 1.88488 A42 1.89105 -0.00001 -0.00000 -0.00002 -0.00003 1.89102 A43 1.89028 -0.00000 0.00013 -0.00007 0.00006 1.89034 D1 -0.03233 0.00001 0.00103 0.00133 0.00236 -0.02997 D2 -3.14058 0.00000 0.00062 0.00109 0.00171 -3.13887 D3 2.27696 0.00008 0.00301 0.00129 0.00430 2.28126 D4 -0.83128 0.00007 0.00260 0.00105 0.00364 -0.82764 D5 -2.14951 0.00003 0.00430 0.00043 0.00473 -2.14478 D6 1.02543 0.00002 0.00389 0.00019 0.00407 1.02950 D7 0.03438 -0.00001 -0.00070 -0.00166 -0.00237 0.03202 D8 -3.08017 -0.00001 -0.00114 -0.00119 -0.00233 -3.08250 D9 -2.20327 -0.00004 -0.00195 -0.00205 -0.00400 -2.20727 D10 0.96536 -0.00004 -0.00239 -0.00158 -0.00397 0.96140 D11 2.15661 -0.00005 -0.00467 -0.00054 -0.00521 2.15140 D12 -0.95794 -0.00005 -0.00511 -0.00007 -0.00517 -0.96311 D13 0.85220 -0.00004 -0.00144 -0.00004 -0.00149 0.85072 D14 -2.30139 -0.00004 -0.00160 -0.00027 -0.00187 -2.30326 D15 -3.13876 -0.00001 -0.00088 0.00058 -0.00031 -3.13908 D16 -0.00917 -0.00001 -0.00104 0.00035 -0.00069 -0.00987 D17 -1.12235 0.00001 0.00003 -0.00021 -0.00017 -1.12253 D18 2.00724 0.00001 -0.00013 -0.00044 -0.00056 2.00668 D19 0.00583 0.00001 -0.00038 -0.00026 -0.00065 0.00518 D20 -3.12301 0.00000 -0.00116 0.00038 -0.00078 -3.12379 D21 3.11307 0.00002 -0.00001 0.00002 0.00001 3.11307 D22 -0.01577 0.00001 -0.00078 0.00066 -0.00013 -0.01589 D23 0.02130 -0.00002 -0.00062 -0.00061 -0.00123 0.02007 D24 -3.11910 -0.00000 -0.00058 0.00027 -0.00031 -3.11942 D25 -3.13308 -0.00001 0.00016 -0.00126 -0.00110 -3.13418 D26 0.00970 0.00000 0.00020 -0.00038 -0.00018 0.00952 D27 -0.01921 0.00002 0.00093 0.00028 0.00122 -0.01799 D28 3.10762 0.00002 0.00016 0.00125 0.00141 3.10902 D29 3.12130 -0.00000 0.00090 -0.00052 0.00038 3.12167 D30 -0.03507 0.00000 0.00012 0.00044 0.00056 -0.03450 D31 -0.00966 0.00002 0.00246 -0.00110 0.00136 -0.00830 D32 3.13306 0.00004 0.00249 -0.00026 0.00223 3.13530 D33 -0.01010 0.00000 -0.00024 0.00092 0.00068 -0.00942 D34 3.10418 0.00000 0.00020 0.00045 0.00065 3.10483 D35 -3.13627 -0.00000 0.00058 -0.00010 0.00049 -3.13579 D36 -0.02199 0.00000 0.00102 -0.00056 0.00046 -0.02153 D37 -3.13708 -0.00000 -0.00046 -0.00085 -0.00131 -3.13839 D38 -1.06739 -0.00001 -0.00065 -0.00074 -0.00138 -1.06877 D39 1.07649 -0.00002 -0.00024 -0.00111 -0.00135 1.07514 D40 3.11808 -0.00002 -0.00518 0.00053 -0.00465 3.11343 D41 -1.01067 -0.00006 -0.00594 -0.00005 -0.00599 -1.01666 D42 0.95152 -0.00001 -0.00667 0.00106 -0.00560 0.94591 D43 -0.03659 -0.00002 -0.00536 0.00029 -0.00507 -0.04166 D44 2.11783 -0.00006 -0.00612 -0.00029 -0.00641 2.11143 D45 -2.20316 -0.00000 -0.00684 0.00083 -0.00602 -2.20918 D46 -1.05169 -0.00003 -0.00054 -0.00084 -0.00138 -1.05307 D47 1.05041 -0.00003 -0.00082 -0.00077 -0.00160 1.04881 D48 3.14045 -0.00003 -0.00061 -0.00085 -0.00147 3.13898 D49 3.11512 0.00003 0.00022 -0.00009 0.00012 3.11525 D50 -1.06597 0.00002 -0.00006 -0.00003 -0.00009 -1.06606 D51 1.02407 0.00002 0.00015 -0.00011 0.00004 1.02411 D52 1.06729 0.00000 0.00104 -0.00104 0.00000 1.06729 D53 -3.11380 -0.00000 0.00076 -0.00098 -0.00021 -3.11402 D54 -1.02376 0.00000 0.00097 -0.00106 -0.00008 -1.02385 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.016201 0.001800 NO RMS Displacement 0.003916 0.001200 NO Predicted change in Energy=-2.272466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029142 0.034169 -0.009587 2 6 0 -0.015925 -0.005492 1.461881 3 6 0 1.126056 -0.018586 2.187330 4 6 0 2.379592 0.013276 1.510095 5 6 0 2.440174 0.083166 0.084046 6 6 0 1.302028 0.098829 -0.638815 7 1 0 1.358344 0.186542 -1.716508 8 1 0 3.416870 0.135982 -0.378445 9 8 0 3.532581 -0.019713 2.110641 10 6 0 3.638031 -0.083450 3.560049 11 1 0 4.704287 -0.094970 3.756692 12 1 0 3.178687 0.798423 4.002230 13 1 0 3.173217 -0.998673 3.921574 14 1 0 1.086393 -0.064531 3.265554 15 1 0 -0.976374 -0.055972 1.959692 16 6 0 -1.028639 -1.121867 -0.539256 17 8 0 -2.111929 -1.183096 -0.038845 18 6 0 -0.521011 -2.020193 -1.633444 19 6 0 -1.506972 -3.105178 -2.047927 20 1 0 -1.748864 -3.759845 -1.210310 21 1 0 -2.437146 -2.672997 -2.417122 22 1 0 -1.071680 -3.711533 -2.842954 23 1 0 -0.258163 -1.378894 -2.483051 24 1 0 0.429711 -2.442152 -1.286054 25 1 0 -0.604758 0.917612 -0.332707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472062 0.000000 3 C 2.482682 1.352985 0.000000 4 C 2.848134 2.396075 1.425137 0.000000 5 C 2.471576 2.817571 2.482148 1.429045 0.000000 6 C 1.473811 2.482096 2.834051 2.405468 1.348388 7 H 2.204974 3.468090 3.916118 3.388795 2.103102 8 H 3.467192 3.897550 3.443098 2.158144 1.081954 9 O 4.145376 3.607351 2.407747 1.300434 2.304566 10 C 5.119013 4.214235 2.863317 2.407351 3.680383 11 H 6.050363 5.249244 3.908001 3.234676 4.318133 12 H 5.193162 4.159952 2.859137 2.732352 4.050822 13 H 5.174543 4.148147 2.856403 2.732968 4.053930 14 H 3.461317 2.114670 1.079932 2.181755 3.460712 15 H 2.187107 1.082972 2.115048 3.386656 3.900027 16 C 1.617394 2.505281 3.646123 4.135750 3.724684 17 O 2.412591 2.834107 4.098351 4.899416 4.726538 18 C 2.664442 3.727622 4.617096 4.736067 4.017774 19 C 4.024215 4.914267 5.864920 6.122879 5.503708 20 H 4.335173 4.923296 5.814304 6.219420 5.830277 21 H 4.350110 5.293822 6.398694 6.770528 6.135187 22 H 4.810939 5.777626 6.616015 6.688386 5.941396 23 H 2.857835 4.184184 5.057564 4.984085 4.001079 24 H 2.823487 3.699601 4.292198 4.201144 3.506618 25 H 1.102820 2.102235 3.197307 3.622166 3.184587 6 7 8 9 10 6 C 0.000000 7 H 1.082722 0.000000 8 H 2.131134 2.455707 0.000000 9 O 3.542446 4.406463 2.496633 0.000000 10 C 4.808387 5.754295 3.950797 1.454636 0.000000 11 H 5.561781 6.421098 4.337066 2.021891 1.084299 12 H 5.054758 6.032579 4.436877 2.091099 1.088219 13 H 5.050050 6.040403 4.453871 2.089733 1.088295 14 H 3.913730 4.995792 4.330134 2.705489 2.568646 15 H 3.459381 4.361670 4.980394 4.511627 4.884120 16 C 2.632873 2.965728 4.622835 5.389010 6.297652 17 O 3.695727 4.090631 5.694113 6.150955 6.871921 18 C 2.966987 2.899751 4.661655 5.869558 6.929717 19 C 4.487955 4.376677 6.126705 7.225710 8.188485 20 H 4.952162 5.048262 6.523364 7.273992 8.080274 21 H 4.982651 4.803495 6.805591 7.948471 8.907306 22 H 5.001157 4.729576 6.405019 7.704990 8.737437 23 H 2.831796 2.377241 4.497787 6.108938 7.305995 24 H 2.763411 2.820937 4.048908 5.199380 6.272281 25 H 2.097603 2.510605 4.097137 4.895519 5.844393 11 12 13 14 15 11 H 0.000000 12 H 1.784907 0.000000 13 H 1.785509 1.798913 0.000000 14 H 3.651206 2.380142 2.378616 0.000000 15 H 5.958242 4.708130 4.685805 2.441384 0.000000 16 C 7.237136 6.481837 6.129419 4.479721 2.717279 17 O 7.877241 6.946030 6.606943 4.732811 2.560087 18 C 7.750084 7.307065 6.749004 5.514395 4.120212 19 C 9.018575 8.590571 7.872514 6.648621 5.063615 20 H 8.930038 8.498773 7.628052 6.459674 4.936024 21 H 9.785820 9.208497 8.628940 7.177202 5.304637 22 H 9.486657 9.233736 8.434311 7.434499 6.036358 23 H 8.075195 7.655817 7.275861 6.048293 4.690833 24 H 7.015024 6.784110 6.060515 5.177012 4.266825 25 H 6.777498 5.755028 6.003678 4.095373 2.518146 16 17 18 19 20 16 C 0.000000 17 O 1.194855 0.000000 18 C 1.503969 2.403018 0.000000 19 C 2.537402 2.845484 1.523518 0.000000 20 H 2.815664 2.853732 2.170957 1.090276 0.000000 21 H 2.813588 2.825204 2.170685 1.090096 1.763907 22 H 3.466302 3.916394 2.150996 1.090511 1.768174 23 H 2.106664 3.073911 1.096442 2.174606 3.083989 24 H 2.104197 3.098498 1.096633 2.184215 2.547202 25 H 2.093278 2.602095 3.213974 4.465290 4.894668 21 22 23 24 25 21 H 0.000000 22 H 1.767593 0.000000 23 H 2.535155 2.496506 0.000000 24 H 3.090545 2.507876 1.742553 0.000000 25 H 4.538161 5.286619 3.165130 3.642392 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 -0.649589 0.289937 -0.938960 2 6 0 0.259377 1.320701 -0.411444 3 6 0 1.517166 1.048538 0.006242 4 6 0 1.999142 -0.290583 -0.067703 5 6 0 1.180835 -1.335413 -0.597679 6 6 0 -0.071772 -1.063672 -1.016347 7 1 0 -0.671143 -1.855396 -1.447872 8 1 0 1.606058 -2.328367 -0.659741 9 8 0 3.180705 -0.662001 0.328637 10 6 0 4.133615 0.286088 0.884563 11 1 0 5.010076 -0.309527 1.114264 12 1 0 4.373023 1.045824 0.143141 13 1 0 3.724433 0.728494 1.790782 14 1 0 2.142533 1.835312 0.401407 15 1 0 -0.131610 2.327919 -0.337490 16 6 0 -2.071485 0.431584 -0.181260 17 8 0 -2.551779 1.523596 -0.114125 18 6 0 -2.686411 -0.827129 0.365941 19 6 0 -4.003724 -0.602512 1.097611 20 1 0 -3.872848 0.063078 1.951171 21 1 0 -4.751232 -0.161409 0.438090 22 1 0 -4.387921 -1.556003 1.461563 23 1 0 -2.814243 -1.517622 -0.476118 24 1 0 -1.934431 -1.296367 1.011655 25 1 0 -0.967037 0.586057 -1.952741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1729615 0.4544729 0.4235254 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 678.0658218856 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-13362/556606/Gau-16412.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001013 0.000041 0.000023 Ang= 0.12 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= 10944300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1444 212. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 422. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1697 1090. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -539.277623493 A.U. after 9 cycles NFock= 9 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 0.000242945 -0.000128366 0.000086774 2 6 0.000004127 -0.000007118 -0.000054966 3 6 -0.000077398 0.000035858 0.000011632 4 6 -0.000053241 -0.000031535 -0.000049196 5 6 0.000009798 0.000048287 0.000036060 6 6 -0.000110126 -0.000003829 -0.000048165 7 1 0.000036577 -0.000047714 0.000053777 8 1 -0.000034041 -0.000014552 -0.000001576 9 8 0.000020282 0.000056739 0.000002145 10 6 -0.000017499 -0.000041653 0.000024470 11 1 -0.000022113 -0.000007181 -0.000002694 12 1 0.000001151 -0.000017015 -0.000024082 13 1 0.000015407 0.000054285 -0.000005204 14 1 -0.000003283 -0.000011295 -0.000031281 15 1 0.000053275 -0.000013978 0.000005577 16 6 0.000037974 0.000105962 -0.000052802 17 8 -0.000108194 -0.000033575 0.000012382 18 6 0.000204430 0.000043644 0.000090588 19 6 0.000013227 -0.000017316 -0.000022541 20 1 0.000017725 -0.000014288 0.000017807 21 1 -0.000001647 0.000016177 -0.000010303 22 1 -0.000015283 -0.000007038 -0.000000153 23 1 -0.000075903 0.000010063 -0.000002015 24 1 -0.000109961 -0.000008338 -0.000023868 25 1 -0.000028230 0.000033775 -0.000012366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242945 RMS 0.000057090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106355 RMS 0.000031811 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.68D-06 DEPred=-2.27D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 7.1352D-01 6.0967D-02 Trust test= 1.18D+00 RLast= 2.03D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00246 0.00384 0.00456 0.00955 0.01010 Eigenvalues --- 0.01704 0.01777 0.01899 0.02038 0.02212 Eigenvalues --- 0.02278 0.02329 0.02835 0.02973 0.03982 Eigenvalues --- 0.04222 0.05132 0.05361 0.05552 0.05709 Eigenvalues --- 0.07024 0.09966 0.10188 0.10748 0.13109 Eigenvalues --- 0.14458 0.15906 0.15996 0.15999 0.16000 Eigenvalues --- 0.16002 0.16011 0.16022 0.16036 0.16095 Eigenvalues --- 0.16555 0.18376 0.20686 0.21960 0.22048 Eigenvalues --- 0.23434 0.25003 0.25291 0.25637 0.29347 Eigenvalues --- 0.29992 0.32455 0.33404 0.33897 0.34006 Eigenvalues --- 0.34622 0.34777 0.34829 0.34855 0.34920 Eigenvalues --- 0.35238 0.35416 0.35449 0.35632 0.35689 Eigenvalues --- 0.35958 0.36941 0.38099 0.40647 0.41543 Eigenvalues --- 0.51222 0.56780 0.67439 1.05680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.04661428D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92687 -0.86298 -0.12999 0.01948 0.00868 RFO-DIIS coefs: 0.03218 0.00575 Iteration 1 RMS(Cart)= 0.00551622 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78179 -0.00008 0.00031 -0.00026 0.00005 2.78185 R2 2.78510 -0.00010 0.00010 -0.00019 -0.00009 2.78501 R3 3.05643 -0.00005 0.00073 -0.00143 -0.00070 3.05573 R4 2.08403 0.00005 0.00014 0.00015 0.00028 2.08431 R5 2.55677 -0.00011 -0.00017 -0.00003 -0.00021 2.55656 R6 2.04652 -0.00004 0.00004 -0.00011 -0.00007 2.04645 R7 2.69312 -0.00002 0.00010 -0.00006 0.00004 2.69316 R8 2.04077 -0.00003 0.00007 -0.00008 -0.00001 2.04076 R9 2.70050 -0.00005 0.00020 -0.00015 0.00005 2.70055 R10 2.45746 0.00000 -0.00032 0.00016 -0.00016 2.45730 R11 2.54808 -0.00004 -0.00013 0.00005 -0.00008 2.54800 R12 2.04460 -0.00003 0.00003 -0.00008 -0.00005 2.04455 R13 2.04605 -0.00006 0.00003 -0.00013 -0.00010 2.04595 R14 2.74886 -0.00001 0.00009 -0.00004 0.00005 2.74891 R15 2.04903 -0.00002 0.00001 -0.00005 -0.00004 2.04899 R16 2.05644 -0.00003 0.00001 -0.00007 -0.00006 2.05638 R17 2.05658 -0.00005 -0.00001 -0.00010 -0.00011 2.05646 R18 2.25795 0.00011 -0.00051 0.00055 0.00004 2.25798 R19 2.84209 -0.00005 0.00012 -0.00007 0.00005 2.84214 R20 2.87903 0.00001 -0.00006 0.00012 0.00006 2.87909 R21 2.07197 -0.00001 0.00041 -0.00022 0.00019 2.07217 R22 2.07234 -0.00010 -0.00008 -0.00020 -0.00028 2.07205 R23 2.06032 0.00002 0.00001 0.00004 0.00005 2.06037 R24 2.05998 0.00001 -0.00006 0.00005 -0.00000 2.05998 R25 2.06077 -0.00000 -0.00002 -0.00001 -0.00002 2.06074 A1 2.00406 0.00004 -0.00015 0.00027 0.00012 2.00418 A2 1.88982 0.00000 0.00040 0.00023 0.00062 1.89045 A3 1.89562 -0.00001 -0.00130 0.00008 -0.00122 1.89441 A4 2.03723 -0.00001 0.00111 -0.00020 0.00091 2.03813 A5 1.88725 0.00000 -0.00037 -0.00027 -0.00064 1.88661 A6 1.72549 -0.00003 0.00013 -0.00017 -0.00004 1.72544 A7 2.14576 0.00001 0.00010 -0.00003 0.00006 2.14582 A8 2.04068 0.00003 -0.00056 0.00042 -0.00014 2.04054 A9 2.09628 -0.00004 0.00048 -0.00038 0.00010 2.09638 A10 2.07990 -0.00003 0.00006 -0.00015 -0.00009 2.07981 A11 2.09989 0.00001 0.00009 0.00003 0.00012 2.10001 A12 2.10332 0.00002 -0.00015 0.00012 -0.00003 2.10329 A13 2.10900 0.00001 -0.00007 0.00012 0.00005 2.10905 A14 2.16499 -0.00001 0.00019 -0.00018 0.00000 2.16499 A15 2.00920 -0.00001 -0.00012 0.00007 -0.00005 2.00914 A16 2.09411 -0.00001 0.00001 0.00004 0.00005 2.09416 A17 2.05694 0.00002 -0.00024 0.00019 -0.00004 2.05690 A18 2.13204 -0.00001 0.00023 -0.00023 -0.00000 2.13204 A19 2.13294 -0.00003 0.00015 -0.00025 -0.00010 2.13283 A20 2.06632 0.00005 0.00007 0.00024 0.00031 2.06663 A21 2.08362 -0.00003 -0.00022 0.00001 -0.00021 2.08341 A22 2.12413 -0.00004 0.00045 -0.00041 0.00004 2.12418 A23 1.82601 0.00000 0.00005 -0.00006 -0.00001 1.82601 A24 1.91640 -0.00003 -0.00006 -0.00009 -0.00015 1.91625 A25 1.91441 0.00002 -0.00008 0.00012 0.00004 1.91444 A26 1.92837 0.00001 -0.00008 0.00013 0.00005 1.92842 A27 1.92924 -0.00000 0.00003 -0.00001 0.00003 1.92926 A28 1.94576 -0.00000 0.00013 -0.00009 0.00004 1.94580 A29 2.04850 0.00009 -0.00051 0.00051 0.00002 2.04852 A30 2.04496 -0.00008 0.00011 0.00001 0.00013 2.04510 A31 2.18964 -0.00001 0.00034 -0.00052 -0.00016 2.18948 A32 1.98763 0.00000 -0.00034 0.00015 -0.00020 1.98744 A33 1.87057 -0.00002 -0.00089 0.00015 -0.00074 1.86983 A34 1.86709 0.00003 0.00109 -0.00002 0.00106 1.86816 A35 1.93999 -0.00001 -0.00040 -0.00024 -0.00064 1.93936 A36 1.95327 -0.00004 0.00032 -0.00039 -0.00006 1.95320 A37 1.83660 0.00004 0.00026 0.00041 0.00067 1.83727 A38 1.94142 -0.00002 -0.00000 -0.00008 -0.00008 1.94133 A39 1.94123 -0.00002 -0.00011 0.00001 -0.00011 1.94112 A40 1.91346 0.00003 0.00013 0.00010 0.00023 1.91369 A41 1.88488 0.00002 -0.00011 0.00015 0.00004 1.88492 A42 1.89102 -0.00001 -0.00000 -0.00005 -0.00005 1.89097 A43 1.89034 -0.00001 0.00010 -0.00013 -0.00003 1.89032 D1 -0.02997 0.00002 0.00247 0.00009 0.00256 -0.02741 D2 -3.13887 0.00001 0.00186 -0.00005 0.00181 -3.13706 D3 2.28126 0.00004 0.00427 0.00025 0.00451 2.28578 D4 -0.82764 0.00003 0.00366 0.00011 0.00377 -0.82387 D5 -2.14478 0.00000 0.00401 0.00019 0.00420 -2.14058 D6 1.02950 -0.00000 0.00340 0.00005 0.00346 1.03296 D7 0.03202 -0.00002 -0.00216 -0.00055 -0.00271 0.02931 D8 -3.08250 -0.00002 -0.00227 -0.00035 -0.00261 -3.08511 D9 -2.20727 -0.00005 -0.00370 -0.00096 -0.00466 -2.21193 D10 0.96140 -0.00005 -0.00381 -0.00076 -0.00456 0.95683 D11 2.15140 -0.00001 -0.00421 -0.00046 -0.00467 2.14673 D12 -0.96311 -0.00001 -0.00431 -0.00026 -0.00457 -0.96769 D13 0.85072 -0.00003 -0.00403 -0.00016 -0.00418 0.84653 D14 -2.30326 -0.00004 -0.00475 -0.00028 -0.00503 -2.30829 D15 -3.13908 0.00001 -0.00288 0.00026 -0.00261 3.14150 D16 -0.00987 0.00001 -0.00361 0.00015 -0.00346 -0.01333 D17 -1.12253 -0.00001 -0.00278 -0.00025 -0.00302 -1.12555 D18 2.00668 -0.00001 -0.00351 -0.00036 -0.00387 2.00281 D19 0.00518 -0.00001 -0.00087 0.00006 -0.00080 0.00437 D20 -3.12379 -0.00000 -0.00086 0.00015 -0.00071 -3.12450 D21 3.11307 0.00000 -0.00026 0.00022 -0.00004 3.11303 D22 -0.01589 0.00001 -0.00025 0.00030 0.00006 -0.01583 D23 0.02007 -0.00001 -0.00121 0.00020 -0.00100 0.01906 D24 -3.11942 -0.00001 -0.00041 -0.00079 -0.00120 -3.12062 D25 -3.13418 -0.00001 -0.00121 0.00011 -0.00110 -3.13528 D26 0.00952 -0.00001 -0.00042 -0.00088 -0.00130 0.00822 D27 -0.01799 0.00001 0.00149 -0.00065 0.00084 -0.01715 D28 3.10902 0.00001 0.00145 -0.00003 0.00142 3.11044 D29 3.12167 0.00001 0.00077 0.00026 0.00102 3.12270 D30 -0.03450 0.00001 0.00072 0.00088 0.00160 -0.03290 D31 -0.00830 0.00000 0.00106 0.00001 0.00108 -0.00722 D32 3.13530 -0.00000 0.00182 -0.00093 0.00089 3.13618 D33 -0.00942 0.00001 0.00029 0.00083 0.00112 -0.00830 D34 3.10483 0.00001 0.00040 0.00063 0.00103 3.10587 D35 -3.13579 0.00000 0.00034 0.00018 0.00052 -3.13527 D36 -0.02153 -0.00000 0.00045 -0.00002 0.00043 -0.02110 D37 -3.13839 -0.00001 -0.00129 -0.00035 -0.00164 -3.14002 D38 -1.06877 -0.00000 -0.00138 -0.00028 -0.00166 -1.07042 D39 1.07514 -0.00001 -0.00131 -0.00037 -0.00168 1.07346 D40 3.11343 -0.00001 -0.00348 0.00048 -0.00300 3.11043 D41 -1.01666 -0.00004 -0.00487 0.00038 -0.00449 -1.02115 D42 0.94591 0.00002 -0.00448 0.00090 -0.00358 0.94234 D43 -0.04166 -0.00001 -0.00429 0.00036 -0.00392 -0.04559 D44 2.11143 -0.00004 -0.00568 0.00026 -0.00541 2.10601 D45 -2.20918 0.00001 -0.00529 0.00078 -0.00450 -2.21368 D46 -1.05307 -0.00002 -0.00136 -0.00060 -0.00196 -1.05503 D47 1.04881 -0.00002 -0.00157 -0.00046 -0.00203 1.04678 D48 3.13898 -0.00002 -0.00144 -0.00055 -0.00198 3.13700 D49 3.11525 0.00001 0.00035 -0.00072 -0.00037 3.11488 D50 -1.06606 0.00001 0.00014 -0.00058 -0.00044 -1.06650 D51 1.02411 0.00001 0.00027 -0.00066 -0.00039 1.02372 D52 1.06729 -0.00000 0.00007 -0.00082 -0.00074 1.06654 D53 -3.11402 -0.00000 -0.00014 -0.00068 -0.00082 -3.11483 D54 -1.02385 -0.00000 -0.00000 -0.00077 -0.00077 -1.02462 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.021171 0.001800 NO RMS Displacement 0.005513 0.001200 NO Predicted change in Energy=-1.021244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026429 0.029779 -0.009170 2 6 0 -0.014152 -0.009330 1.462349 3 6 0 1.127213 -0.019852 2.188604 4 6 0 2.381160 0.013311 1.512147 5 6 0 2.442643 0.080592 0.085985 6 6 0 1.305050 0.093495 -0.637723 7 1 0 1.362320 0.178280 -1.715548 8 1 0 3.419607 0.133184 -0.375904 9 8 0 3.533732 -0.015918 2.113503 10 6 0 3.638394 -0.077724 3.563078 11 1 0 4.704525 -0.087893 3.760353 12 1 0 3.177868 0.804267 4.003718 13 1 0 3.174308 -0.992890 3.925501 14 1 0 1.086950 -0.064833 3.266840 15 1 0 -0.974908 -0.060859 1.959383 16 6 0 -1.028064 -1.123452 -0.539787 17 8 0 -2.110440 -1.184820 -0.037371 18 6 0 -0.524227 -2.018820 -1.638180 19 6 0 -1.510903 -3.104075 -2.050362 20 1 0 -1.746639 -3.761888 -1.213423 21 1 0 -2.443966 -2.672106 -2.412440 22 1 0 -1.079621 -3.707178 -2.850019 23 1 0 -0.267648 -1.374811 -2.487783 24 1 0 0.428833 -2.440392 -1.297257 25 1 0 -0.600236 0.914789 -0.331734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472090 0.000000 3 C 2.482652 1.352875 0.000000 4 C 2.848010 2.395937 1.425159 0.000000 5 C 2.471427 2.817499 2.482227 1.429071 0.000000 6 C 1.473762 2.482170 2.834184 2.405490 1.348346 7 H 2.205085 3.468270 3.916240 3.388696 2.102894 8 H 3.467037 3.897458 3.443137 2.158118 1.081927 9 O 4.145187 3.607150 2.407694 1.300348 2.304478 10 C 5.118929 4.214123 2.863312 2.407331 3.680361 11 H 6.050213 5.249086 3.907964 3.234609 4.318041 12 H 5.193324 4.160467 2.859895 2.732816 4.051283 13 H 5.174186 4.147383 2.855558 2.732362 4.053341 14 H 3.461330 2.114638 1.079925 2.181751 3.460764 15 H 2.187014 1.082936 2.114979 3.386549 3.899908 16 C 1.617025 2.505560 3.647913 4.138294 3.726543 17 O 2.412291 2.832906 4.098111 4.900102 4.727266 18 C 2.664251 3.729813 4.622489 4.742931 4.022759 19 C 4.023825 4.914961 5.868639 6.128436 5.507867 20 H 4.334292 4.923714 5.816842 6.222507 5.831226 21 H 4.349755 5.292292 6.399795 6.774636 6.139904 22 H 4.810871 5.779776 6.622251 6.696830 5.947576 23 H 2.859123 4.187164 5.064598 4.994248 4.011004 24 H 2.822795 3.704284 4.300927 4.210106 3.510576 25 H 1.102971 2.101481 3.195267 3.619569 3.182685 6 7 8 9 10 6 C 0.000000 7 H 1.082670 0.000000 8 H 2.131074 2.455425 0.000000 9 O 3.542350 4.406175 2.496478 0.000000 10 C 4.808382 5.754124 3.950687 1.454662 0.000000 11 H 5.561691 6.420800 4.336878 2.021893 1.084277 12 H 5.055256 6.033082 4.437327 2.090994 1.088189 13 H 5.049492 6.039567 4.453122 2.089736 1.088234 14 H 3.913853 4.995911 4.330136 2.705425 2.568616 15 H 3.459334 4.361759 4.980259 4.511498 4.884124 16 C 2.633244 2.964938 4.624692 5.392269 6.301022 17 O 3.695955 4.090767 5.695011 6.152176 6.872989 18 C 2.968003 2.896946 4.666722 5.878246 6.938901 19 C 4.488830 4.375084 6.131361 7.233452 8.196631 20 H 4.950577 5.044074 6.524042 7.278946 8.086198 21 H 4.985307 4.806056 6.811653 7.954393 8.912504 22 H 5.002601 4.727249 6.411917 7.716539 8.749880 23 H 2.837609 2.380175 4.508873 6.121186 7.317959 24 H 2.761037 2.811371 4.051779 5.210735 6.285406 25 H 2.097205 2.511775 4.095362 4.892350 5.841286 11 12 13 14 15 11 H 0.000000 12 H 1.784897 0.000000 13 H 1.785457 1.798862 0.000000 14 H 3.651155 2.381231 2.377433 0.000000 15 H 5.958203 4.708853 4.685114 2.441458 0.000000 16 C 7.240591 6.484551 6.133170 4.481559 2.716207 17 O 7.878433 6.946443 6.608309 4.732387 2.557293 18 C 7.759670 7.314803 6.759159 5.520252 4.120581 19 C 9.027364 8.597185 7.881576 6.652704 5.062264 20 H 8.936118 8.504064 7.634894 6.462987 4.935574 21 H 9.791958 9.211800 8.634481 7.177706 5.299960 22 H 9.500136 9.244082 8.448132 7.441550 6.036303 23 H 8.088131 7.665478 7.288562 6.055301 4.690840 24 H 7.028173 6.795979 6.075368 5.187232 4.270640 25 H 6.774292 5.751732 6.000872 4.093408 2.518231 16 17 18 19 20 16 C 0.000000 17 O 1.194874 0.000000 18 C 1.503996 2.402960 0.000000 19 C 2.537289 2.845192 1.523549 0.000000 20 H 2.816288 2.855999 2.170943 1.090301 0.000000 21 H 2.812461 2.822093 2.170636 1.090094 1.763953 22 H 3.466333 3.916103 2.151178 1.090499 1.768149 23 H 2.106206 3.071888 1.096543 2.174252 3.083755 24 H 2.104909 3.100271 1.096482 2.184083 2.546774 25 H 2.093025 2.603022 3.212265 4.464781 4.895195 21 22 23 24 25 21 H 0.000000 22 H 1.767565 0.000000 23 H 2.534761 2.496087 0.000000 24 H 3.090356 2.508236 1.742958 0.000000 25 H 4.538116 5.285277 3.162504 3.639843 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 -0.649077 0.285491 -0.935947 2 6 0 0.259734 1.318113 -0.411731 3 6 0 1.518228 1.047969 0.004788 4 6 0 2.000876 -0.291094 -0.066198 5 6 0 1.181971 -1.338139 -0.590921 6 6 0 -0.071472 -1.068435 -1.008269 7 1 0 -0.671441 -1.862287 -1.434897 8 1 0 1.607290 -2.331224 -0.649663 9 8 0 3.183644 -0.660484 0.328158 10 6 0 4.136995 0.289703 0.879799 11 1 0 5.013907 -0.304899 1.110300 12 1 0 4.375132 1.047001 0.135523 13 1 0 3.728875 0.734951 1.785032 14 1 0 2.143724 1.836147 0.396921 15 1 0 -0.131904 2.325201 -0.340005 16 6 0 -2.072273 0.431038 -0.182224 17 8 0 -2.550285 1.524206 -0.117327 18 6 0 -2.692168 -0.825848 0.363644 19 6 0 -4.008732 -0.596558 1.095278 20 1 0 -3.874871 0.066189 1.950616 21 1 0 -4.753611 -0.149971 0.436476 22 1 0 -4.398053 -1.548937 1.456652 23 1 0 -2.823643 -1.513930 -0.479958 24 1 0 -1.942757 -1.299741 1.008687 25 1 0 -0.964014 0.578285 -1.951640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1790110 0.4539749 0.4228680 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 677.9958176968 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-13362/556606/Gau-16412.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001420 0.000075 0.000141 Ang= 0.16 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= 10921392. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 289 255. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 655. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1900 1895. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -539.277624924 A.U. after 9 cycles NFock= 9 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 0.000117478 -0.000110987 0.000112829 2 6 -0.000029278 0.000011503 -0.000092276 3 6 0.000001599 0.000005113 0.000029167 4 6 -0.000101050 0.000042438 -0.000079492 5 6 0.000032805 0.000004132 0.000080280 6 6 -0.000091531 -0.000015684 -0.000054796 7 1 0.000012556 -0.000016132 0.000019950 8 1 -0.000019072 -0.000005491 -0.000012077 9 8 0.000074592 0.000006231 0.000028682 10 6 -0.000017655 -0.000004950 -0.000003026 11 1 -0.000008558 -0.000004183 0.000000412 12 1 -0.000004158 -0.000004803 -0.000013355 13 1 0.000009582 0.000020824 0.000008439 14 1 -0.000007307 -0.000009999 -0.000017150 15 1 0.000033439 -0.000003170 0.000015713 16 6 0.000174229 0.000108482 -0.000063806 17 8 -0.000162946 -0.000050143 0.000048796 18 6 0.000102640 0.000069288 0.000008564 19 6 -0.000013776 -0.000026774 -0.000003992 20 1 0.000010301 -0.000007761 0.000006830 21 1 -0.000000175 0.000003382 -0.000004726 22 1 -0.000000022 0.000001363 -0.000000137 23 1 -0.000021857 -0.000019036 0.000020078 24 1 -0.000060001 -0.000015937 -0.000001607 25 1 -0.000031835 0.000022293 -0.000033300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174229 RMS 0.000051579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171421 RMS 0.000026608 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.43D-06 DEPred=-1.02D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 7.1352D-01 6.0973D-02 Trust test= 1.40D+00 RLast= 2.03D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00226 0.00344 0.00468 0.00912 0.00993 Eigenvalues --- 0.01707 0.01773 0.01906 0.02041 0.02216 Eigenvalues --- 0.02279 0.02342 0.02832 0.02929 0.03988 Eigenvalues --- 0.04250 0.04892 0.05346 0.05551 0.05708 Eigenvalues --- 0.07078 0.09881 0.10190 0.10750 0.13153 Eigenvalues --- 0.14685 0.15939 0.15998 0.16000 0.16002 Eigenvalues --- 0.16003 0.16012 0.16024 0.16043 0.16125 Eigenvalues --- 0.16345 0.18721 0.20669 0.21965 0.22021 Eigenvalues --- 0.23421 0.25001 0.25299 0.25625 0.28585 Eigenvalues --- 0.30029 0.32400 0.33351 0.33841 0.34078 Eigenvalues --- 0.34193 0.34776 0.34829 0.34847 0.34922 Eigenvalues --- 0.35063 0.35425 0.35441 0.35633 0.35680 Eigenvalues --- 0.35801 0.36081 0.37874 0.40000 0.41172 Eigenvalues --- 0.51072 0.56404 0.68070 1.06731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.15756675D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23198 0.34942 -0.71280 0.02699 0.05998 RFO-DIIS coefs: 0.01615 0.03298 -0.00470 Iteration 1 RMS(Cart)= 0.00368725 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78185 -0.00007 -0.00019 -0.00001 -0.00020 2.78165 R2 2.78501 -0.00006 -0.00033 0.00012 -0.00021 2.78479 R3 3.05573 -0.00007 0.00054 -0.00114 -0.00060 3.05514 R4 2.08431 0.00004 0.00011 0.00015 0.00025 2.08457 R5 2.55656 -0.00002 -0.00031 0.00024 -0.00006 2.55650 R6 2.04645 -0.00002 -0.00015 0.00008 -0.00007 2.04638 R7 2.69316 -0.00002 -0.00001 0.00001 0.00000 2.69316 R8 2.04076 -0.00002 -0.00009 0.00005 -0.00004 2.04072 R9 2.70055 -0.00006 -0.00008 -0.00002 -0.00010 2.70045 R10 2.45730 0.00006 -0.00008 0.00014 0.00006 2.45736 R11 2.54800 0.00001 -0.00015 0.00018 0.00002 2.54803 R12 2.04455 -0.00001 -0.00009 0.00004 -0.00004 2.04450 R13 2.04595 -0.00002 -0.00018 0.00010 -0.00008 2.04587 R14 2.74891 -0.00001 -0.00003 0.00003 0.00000 2.74891 R15 2.04899 -0.00001 -0.00006 0.00003 -0.00003 2.04896 R16 2.05638 -0.00001 -0.00008 0.00004 -0.00004 2.05634 R17 2.05646 -0.00002 -0.00018 0.00011 -0.00007 2.05640 R18 2.25798 0.00017 -0.00012 0.00029 0.00017 2.25815 R19 2.84214 -0.00003 -0.00021 0.00019 -0.00002 2.84212 R20 2.87909 0.00002 -0.00005 0.00018 0.00012 2.87921 R21 2.07217 -0.00003 0.00004 -0.00006 -0.00002 2.07215 R22 2.07205 -0.00005 -0.00032 0.00009 -0.00022 2.07183 R23 2.06037 0.00001 0.00005 -0.00003 0.00003 2.06040 R24 2.05998 0.00001 0.00003 -0.00002 0.00001 2.05999 R25 2.06074 -0.00000 -0.00001 -0.00001 -0.00002 2.06073 A1 2.00418 0.00002 0.00026 -0.00004 0.00022 2.00440 A2 1.89045 0.00004 0.00027 0.00032 0.00059 1.89104 A3 1.89441 -0.00000 -0.00025 -0.00020 -0.00044 1.89396 A4 2.03813 -0.00004 0.00025 -0.00001 0.00024 2.03837 A5 1.88661 0.00000 -0.00002 -0.00034 -0.00034 1.88627 A6 1.72544 -0.00002 -0.00075 0.00028 -0.00047 1.72497 A7 2.14582 0.00000 -0.00005 0.00003 -0.00002 2.14580 A8 2.04054 0.00003 0.00015 0.00000 0.00015 2.04069 A9 2.09638 -0.00003 -0.00009 -0.00003 -0.00012 2.09626 A10 2.07981 -0.00002 -0.00010 0.00000 -0.00009 2.07972 A11 2.10001 0.00000 0.00003 0.00001 0.00004 2.10005 A12 2.10329 0.00001 0.00007 -0.00001 0.00006 2.10335 A13 2.10905 0.00001 0.00011 -0.00003 0.00007 2.10912 A14 2.16499 -0.00001 0.00001 -0.00002 -0.00001 2.16498 A15 2.00914 -0.00001 -0.00012 0.00005 -0.00006 2.00908 A16 2.09416 -0.00000 -0.00004 0.00006 0.00002 2.09419 A17 2.05690 0.00002 0.00009 0.00001 0.00010 2.05700 A18 2.13204 -0.00002 -0.00004 -0.00008 -0.00012 2.13192 A19 2.13283 -0.00001 -0.00013 -0.00002 -0.00015 2.13268 A20 2.06663 0.00002 0.00035 -0.00011 0.00025 2.06687 A21 2.08341 -0.00001 -0.00023 0.00013 -0.00010 2.08331 A22 2.12418 -0.00003 -0.00004 -0.00003 -0.00007 2.12411 A23 1.82601 0.00000 0.00008 -0.00008 -0.00000 1.82601 A24 1.91625 -0.00002 -0.00020 0.00005 -0.00015 1.91610 A25 1.91444 0.00002 0.00010 0.00006 0.00016 1.91460 A26 1.92842 0.00001 0.00005 0.00002 0.00007 1.92849 A27 1.92926 -0.00001 0.00000 -0.00007 -0.00007 1.92920 A28 1.94580 -0.00000 -0.00003 0.00002 -0.00001 1.94579 A29 2.04852 0.00007 0.00030 -0.00010 0.00022 2.04875 A30 2.04510 -0.00004 -0.00045 0.00039 -0.00003 2.04506 A31 2.18948 -0.00003 0.00006 -0.00028 -0.00020 2.18928 A32 1.98744 -0.00001 -0.00025 0.00011 -0.00014 1.98730 A33 1.86983 0.00000 -0.00055 0.00030 -0.00025 1.86958 A34 1.86816 0.00001 0.00061 -0.00010 0.00051 1.86867 A35 1.93936 -0.00000 -0.00026 -0.00006 -0.00033 1.93903 A36 1.95320 -0.00002 -0.00012 -0.00011 -0.00022 1.95298 A37 1.83727 0.00002 0.00065 -0.00015 0.00051 1.83777 A38 1.94133 -0.00001 -0.00014 0.00009 -0.00005 1.94129 A39 1.94112 -0.00001 -0.00019 0.00014 -0.00005 1.94107 A40 1.91369 0.00000 0.00021 -0.00015 0.00007 1.91375 A41 1.88492 0.00001 0.00013 -0.00005 0.00008 1.88500 A42 1.89097 0.00000 -0.00001 -0.00000 -0.00001 1.89096 A43 1.89032 0.00000 0.00000 -0.00004 -0.00004 1.89028 D1 -0.02741 0.00001 0.00159 -0.00010 0.00149 -0.02592 D2 -3.13706 0.00001 0.00134 -0.00021 0.00113 -3.13593 D3 2.28578 0.00000 0.00243 0.00014 0.00257 2.28835 D4 -0.82387 0.00000 0.00218 0.00003 0.00221 -0.82166 D5 -2.14058 -0.00000 0.00158 0.00052 0.00211 -2.13847 D6 1.03296 -0.00000 0.00134 0.00040 0.00174 1.03471 D7 0.02931 -0.00001 -0.00158 -0.00008 -0.00165 0.02765 D8 -3.08511 -0.00000 -0.00148 -0.00002 -0.00150 -3.08662 D9 -2.21193 -0.00004 -0.00250 -0.00050 -0.00301 -2.21494 D10 0.95683 -0.00004 -0.00241 -0.00045 -0.00285 0.95398 D11 2.14673 0.00000 -0.00170 -0.00062 -0.00233 2.14440 D12 -0.96769 0.00001 -0.00161 -0.00057 -0.00218 -0.96986 D13 0.84653 -0.00001 -0.00310 -0.00014 -0.00323 0.84330 D14 -2.30829 -0.00002 -0.00360 -0.00017 -0.00377 -2.31207 D15 3.14150 0.00002 -0.00223 0.00010 -0.00213 3.13937 D16 -0.01333 0.00001 -0.00273 0.00007 -0.00267 -0.01600 D17 -1.12555 -0.00001 -0.00260 -0.00013 -0.00273 -1.12828 D18 2.00281 -0.00002 -0.00310 -0.00016 -0.00327 1.99954 D19 0.00437 -0.00000 -0.00049 0.00024 -0.00025 0.00412 D20 -3.12450 0.00000 -0.00015 0.00003 -0.00011 -3.12461 D21 3.11303 -0.00000 -0.00023 0.00036 0.00013 3.11316 D22 -0.01583 0.00000 0.00011 0.00015 0.00027 -0.01557 D23 0.01906 -0.00001 -0.00075 -0.00021 -0.00096 0.01810 D24 -3.12062 0.00000 -0.00032 -0.00011 -0.00043 -3.12105 D25 -3.13528 -0.00001 -0.00109 -0.00001 -0.00110 -3.13638 D26 0.00822 -0.00000 -0.00066 0.00009 -0.00057 0.00766 D27 -0.01715 0.00001 0.00076 0.00004 0.00079 -0.01635 D28 3.11044 0.00001 0.00115 -0.00005 0.00110 3.11155 D29 3.12270 -0.00000 0.00036 -0.00005 0.00031 3.12301 D30 -0.03290 -0.00000 0.00076 -0.00014 0.00062 -0.03228 D31 -0.00722 -0.00001 -0.00005 0.00006 0.00001 -0.00721 D32 3.13618 0.00000 0.00035 0.00016 0.00051 3.13670 D33 -0.00830 -0.00000 0.00048 0.00011 0.00058 -0.00772 D34 3.10587 -0.00001 0.00039 0.00004 0.00043 3.10630 D35 -3.13527 -0.00000 0.00006 0.00020 0.00026 -3.13501 D36 -0.02110 -0.00000 -0.00003 0.00014 0.00011 -0.02099 D37 -3.14002 -0.00000 -0.00093 0.00019 -0.00074 -3.14077 D38 -1.07042 -0.00000 -0.00092 0.00019 -0.00074 -1.07116 D39 1.07346 -0.00000 -0.00102 0.00028 -0.00074 1.07273 D40 3.11043 0.00001 -0.00078 0.00063 -0.00016 3.11027 D41 -1.02115 -0.00000 -0.00169 0.00084 -0.00085 -1.02200 D42 0.94234 0.00002 -0.00092 0.00076 -0.00015 0.94218 D43 -0.04559 0.00000 -0.00134 0.00060 -0.00074 -0.04633 D44 2.10601 -0.00001 -0.00225 0.00081 -0.00144 2.10458 D45 -2.21368 0.00002 -0.00148 0.00074 -0.00074 -2.21442 D46 -1.05503 -0.00001 -0.00106 -0.00023 -0.00128 -1.05631 D47 1.04678 -0.00000 -0.00111 -0.00014 -0.00125 1.04553 D48 3.13700 -0.00001 -0.00109 -0.00019 -0.00128 3.13571 D49 3.11488 0.00000 0.00005 -0.00065 -0.00060 3.11428 D50 -1.06650 0.00000 -0.00001 -0.00056 -0.00057 -1.06707 D51 1.02372 0.00000 0.00001 -0.00062 -0.00061 1.02311 D52 1.06654 -0.00001 -0.00053 -0.00036 -0.00088 1.06566 D53 -3.11483 -0.00000 -0.00058 -0.00027 -0.00085 -3.11568 D54 -1.02462 -0.00000 -0.00056 -0.00032 -0.00089 -1.02550 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011705 0.001800 NO RMS Displacement 0.003686 0.001200 NO Predicted change in Energy=-2.968110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024828 0.026500 -0.008439 2 6 0 -0.013042 -0.011687 1.463003 3 6 0 1.128055 -0.020396 2.189639 4 6 0 2.382135 0.013544 1.513464 5 6 0 2.444004 0.078534 0.087266 6 6 0 1.306632 0.089430 -0.636845 7 1 0 1.364318 0.172086 -1.714770 8 1 0 3.421015 0.130786 -0.374510 9 8 0 3.534611 -0.013499 2.115179 10 6 0 3.638866 -0.073439 3.564862 11 1 0 4.704928 -0.082792 3.762469 12 1 0 3.177705 0.808890 4.004103 13 1 0 3.175215 -0.988324 3.928436 14 1 0 1.087513 -0.064656 3.267874 15 1 0 -0.973822 -0.063708 1.959860 16 6 0 -1.027508 -1.125211 -0.539424 17 8 0 -2.109232 -1.187349 -0.035488 18 6 0 -0.525974 -2.018258 -1.640743 19 6 0 -1.513708 -3.102600 -2.053035 20 1 0 -1.746686 -3.762864 -1.217235 21 1 0 -2.447952 -2.669752 -2.411011 22 1 0 -1.084818 -3.703323 -2.855750 23 1 0 -0.271908 -1.372308 -2.489618 24 1 0 0.427727 -2.440800 -1.303211 25 1 0 -0.597880 0.912054 -0.331313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471985 0.000000 3 C 2.482516 1.352841 0.000000 4 C 2.847776 2.395842 1.425159 0.000000 5 C 2.471234 2.817422 2.482233 1.429018 0.000000 6 C 1.473648 2.482162 2.834248 2.405472 1.348358 7 H 2.205105 3.468305 3.916284 3.388596 2.102810 8 H 3.466802 3.897371 3.443164 2.158116 1.081905 9 O 4.144992 3.607101 2.407717 1.300381 2.304414 10 C 5.118703 4.214031 2.863254 2.407316 3.680281 11 H 6.049982 5.248985 3.907903 3.234605 4.317977 12 H 5.193154 4.160698 2.860255 2.732908 4.051339 13 H 5.173890 4.146947 2.855025 2.732180 4.053078 14 H 3.461191 2.114613 1.079905 2.181769 3.460757 15 H 2.186991 1.082899 2.114843 3.386397 3.899792 16 C 1.616709 2.505751 3.648952 4.139659 3.727350 17 O 2.412239 2.832254 4.097926 4.900385 4.727524 18 C 2.663944 3.731309 4.625915 4.747035 4.025335 19 C 4.023480 4.916122 5.871896 6.132524 5.510352 20 H 4.334196 4.925497 5.820395 6.226166 5.832662 21 H 4.348983 5.291699 6.401007 6.777265 6.142125 22 H 4.810648 5.781739 6.626969 6.702604 5.951166 23 H 2.859013 4.188258 5.067840 4.998919 4.015152 24 H 2.822908 3.707669 4.306834 4.216299 3.513665 25 H 1.103106 2.101167 3.194294 3.618150 3.181670 6 7 8 9 10 6 C 0.000000 7 H 1.082628 0.000000 8 H 2.130996 2.455199 0.000000 9 O 3.542332 4.406032 2.496452 0.000000 10 C 4.808345 5.753987 3.950673 1.454663 0.000000 11 H 5.561658 6.420653 4.336893 2.021883 1.084262 12 H 5.055387 6.033192 4.437485 2.090871 1.088166 13 H 5.049252 6.039179 4.452884 2.089821 1.088198 14 H 3.913897 4.995940 4.330172 2.705478 2.568595 15 H 3.459306 4.361812 4.980131 4.511387 4.883955 16 C 2.633069 2.963993 4.625374 5.394047 6.302891 17 O 3.695933 4.090673 5.695265 6.152743 6.873423 18 C 2.967929 2.894182 4.669096 5.883397 6.944533 19 C 4.488759 4.372759 6.133818 7.238927 8.202780 20 H 4.949724 5.040805 6.525016 7.283874 8.092248 21 H 4.985745 4.805642 6.814332 7.958212 8.916348 22 H 5.002754 4.724288 6.415566 7.724252 8.758625 23 H 2.839231 2.379659 4.513386 6.126997 7.323793 24 H 2.760178 2.806022 4.054049 5.218229 6.293962 25 H 2.096956 2.512315 4.094357 4.890751 5.839639 11 12 13 14 15 11 H 0.000000 12 H 1.784907 0.000000 13 H 1.785373 1.798808 0.000000 14 H 3.651116 2.382020 2.376553 0.000000 15 H 5.958017 4.709091 4.684519 2.441312 0.000000 16 C 7.242496 6.486001 6.135421 4.482590 2.715895 17 O 7.878915 6.946579 6.608909 4.731999 2.556000 18 C 7.765505 7.319446 6.765746 5.523986 4.121308 19 C 9.033867 8.602210 7.888862 6.656389 5.062574 20 H 8.942243 8.509579 7.642062 6.467274 4.937105 21 H 9.796322 9.214264 8.639202 7.178842 5.298022 22 H 9.509481 9.251311 8.458386 7.446992 6.037319 23 H 8.094463 7.669802 7.295308 6.058604 4.690731 24 H 7.036744 6.803709 6.085106 5.193862 4.273469 25 H 6.772632 5.749914 5.999429 4.092513 2.518515 16 17 18 19 20 16 C 0.000000 17 O 1.194964 0.000000 18 C 1.503986 2.402907 0.000000 19 C 2.537218 2.844878 1.523614 0.000000 20 H 2.816710 2.856790 2.170978 1.090316 0.000000 21 H 2.811780 2.820526 2.170658 1.090100 1.764021 22 H 3.466311 3.915793 2.151277 1.090490 1.768147 23 H 2.106002 3.071274 1.096535 2.174070 3.083615 24 H 2.105197 3.100714 1.096364 2.183891 2.546236 25 H 2.092448 2.603687 3.210375 4.463240 4.894841 21 22 23 24 25 21 H 0.000000 22 H 1.767540 0.000000 23 H 2.534701 2.495698 0.000000 24 H 3.090173 2.508413 1.743194 0.000000 25 H 4.536215 5.283143 3.159564 3.638418 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 -0.648677 0.282983 -0.933670 2 6 0 0.260222 1.316686 -0.412037 3 6 0 1.519188 1.047630 0.003646 4 6 0 2.001991 -0.291476 -0.065461 5 6 0 1.182395 -1.339832 -0.586330 6 6 0 -0.071632 -1.071231 -1.002674 7 1 0 -0.672205 -1.866326 -1.426015 8 1 0 1.607430 -2.333144 -0.642848 9 8 0 3.185439 -0.659875 0.327888 10 6 0 4.139337 0.291636 0.876295 11 1 0 5.016450 -0.302411 1.107394 12 1 0 4.376657 1.047029 0.129861 13 1 0 3.732254 0.739169 1.780823 14 1 0 2.144863 1.836616 0.393809 15 1 0 -0.131430 2.323833 -0.341795 16 6 0 -2.072471 0.430955 -0.182228 17 8 0 -2.549029 1.524900 -0.118070 18 6 0 -2.695541 -0.824947 0.362261 19 6 0 -4.012723 -0.593196 1.092139 20 1 0 -3.878426 0.067974 1.948647 21 1 0 -4.755324 -0.143708 0.432728 22 1 0 -4.405214 -1.545011 1.451536 23 1 0 -2.827711 -1.511965 -0.482088 24 1 0 -1.948386 -1.300904 1.008203 25 1 0 -0.962771 0.573401 -1.950451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1835043 0.4536740 0.4224185 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 677.9602777527 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-13362/556606/Gau-16412.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000818 0.000056 0.000117 Ang= 0.09 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= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1911 1246. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1339 726. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -539.277625299 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028746 -0.000079524 0.000054707 2 6 -0.000012231 0.000029314 -0.000039668 3 6 0.000027076 0.000008312 0.000011115 4 6 -0.000061054 -0.000005244 -0.000045337 5 6 0.000020413 0.000008091 0.000044186 6 6 -0.000011001 0.000002596 -0.000018453 7 1 -0.000005150 -0.000005801 -0.000003957 8 1 -0.000001268 0.000000968 -0.000009003 9 8 0.000044130 -0.000004420 0.000023601 10 6 -0.000008944 0.000022217 -0.000013520 11 1 0.000001649 0.000003113 0.000002827 12 1 -0.000004962 0.000006945 0.000000702 13 1 0.000000885 -0.000003041 0.000005653 14 1 -0.000005407 -0.000000260 0.000000243 15 1 0.000003261 -0.000007303 0.000006586 16 6 0.000118443 0.000054166 -0.000028896 17 8 -0.000071941 -0.000032625 0.000029550 18 6 -0.000017607 0.000039915 -0.000036336 19 6 -0.000014248 -0.000019515 0.000005802 20 1 0.000002645 0.000000462 -0.000000766 21 1 0.000003117 -0.000004886 0.000003176 22 1 0.000009164 0.000001532 0.000000150 23 1 0.000019859 -0.000021847 0.000012722 24 1 0.000001752 -0.000013194 0.000012410 25 1 -0.000009837 0.000020028 -0.000017493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118443 RMS 0.000027601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079833 RMS 0.000013166 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.75D-07 DEPred=-2.97D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.15D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00366 0.00470 0.00825 0.00989 Eigenvalues --- 0.01706 0.01772 0.01911 0.02039 0.02248 Eigenvalues --- 0.02295 0.02399 0.02839 0.02918 0.03991 Eigenvalues --- 0.04214 0.05013 0.05331 0.05551 0.05707 Eigenvalues --- 0.07082 0.09813 0.10197 0.10753 0.13267 Eigenvalues --- 0.14394 0.15681 0.15968 0.15999 0.16000 Eigenvalues --- 0.16003 0.16015 0.16027 0.16037 0.16077 Eigenvalues --- 0.16198 0.18342 0.20754 0.21984 0.22083 Eigenvalues --- 0.23414 0.24889 0.25098 0.25764 0.28615 Eigenvalues --- 0.29991 0.32414 0.33030 0.33628 0.33955 Eigenvalues --- 0.34306 0.34776 0.34830 0.34846 0.34921 Eigenvalues --- 0.35140 0.35422 0.35474 0.35642 0.35689 Eigenvalues --- 0.35951 0.36556 0.37872 0.39423 0.41257 Eigenvalues --- 0.51132 0.57897 0.68591 1.03437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.29208066D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.74141 -0.65758 -0.37627 0.26336 0.03868 RFO-DIIS coefs: -0.00960 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00248130 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78165 -0.00002 -0.00031 0.00017 -0.00014 2.78150 R2 2.78479 0.00000 -0.00029 0.00024 -0.00005 2.78474 R3 3.05514 -0.00004 -0.00026 -0.00019 -0.00045 3.05469 R4 2.08457 0.00003 0.00016 0.00000 0.00017 2.08473 R5 2.55650 0.00002 -0.00000 0.00003 0.00002 2.55652 R6 2.04638 -0.00000 -0.00008 0.00006 -0.00002 2.04636 R7 2.69316 -0.00001 -0.00004 0.00003 -0.00001 2.69315 R8 2.04072 0.00000 -0.00005 0.00003 -0.00002 2.04071 R9 2.70045 -0.00003 -0.00014 0.00003 -0.00011 2.70034 R10 2.45736 0.00004 0.00014 -0.00003 0.00011 2.45748 R11 2.54803 0.00001 0.00007 -0.00004 0.00003 2.54806 R12 2.04450 0.00000 -0.00005 0.00004 -0.00000 2.04450 R13 2.04587 0.00000 -0.00008 0.00006 -0.00002 2.04585 R14 2.74891 -0.00001 -0.00004 0.00003 -0.00002 2.74890 R15 2.04896 0.00000 -0.00002 0.00003 0.00000 2.04896 R16 2.05634 0.00000 -0.00003 0.00003 -0.00000 2.05633 R17 2.05640 0.00001 -0.00005 0.00006 0.00000 2.05640 R18 2.25815 0.00008 0.00019 -0.00005 0.00014 2.25830 R19 2.84212 -0.00000 -0.00005 0.00004 -0.00002 2.84210 R20 2.87921 0.00001 0.00013 -0.00006 0.00007 2.87928 R21 2.07215 -0.00002 -0.00013 0.00006 -0.00007 2.07208 R22 2.07183 0.00001 -0.00018 0.00015 -0.00003 2.07180 R23 2.06040 -0.00000 0.00002 -0.00003 -0.00001 2.06039 R24 2.05999 -0.00000 0.00003 -0.00003 -0.00000 2.05999 R25 2.06073 0.00000 -0.00001 0.00001 -0.00000 2.06073 A1 2.00440 -0.00000 0.00026 -0.00017 0.00009 2.00449 A2 1.89104 0.00004 0.00035 0.00018 0.00054 1.89158 A3 1.89396 -0.00000 0.00012 -0.00028 -0.00016 1.89380 A4 2.03837 -0.00003 -0.00014 0.00010 -0.00005 2.03833 A5 1.88627 -0.00000 -0.00005 -0.00019 -0.00025 1.88603 A6 1.72497 -0.00001 -0.00067 0.00040 -0.00028 1.72470 A7 2.14580 -0.00000 -0.00005 0.00002 -0.00004 2.14577 A8 2.04069 0.00001 0.00030 -0.00017 0.00013 2.04082 A9 2.09626 -0.00001 -0.00025 0.00016 -0.00009 2.09617 A10 2.07972 -0.00000 -0.00010 0.00007 -0.00003 2.07969 A11 2.10005 -0.00000 0.00001 -0.00004 -0.00003 2.10002 A12 2.10335 0.00000 0.00008 -0.00003 0.00006 2.10341 A13 2.10912 0.00001 0.00007 -0.00002 0.00006 2.10918 A14 2.16498 -0.00000 -0.00008 0.00008 0.00001 2.16499 A15 2.00908 -0.00000 0.00000 -0.00007 -0.00007 2.00901 A16 2.09419 -0.00000 0.00001 -0.00004 -0.00003 2.09416 A17 2.05700 0.00001 0.00015 -0.00004 0.00011 2.05711 A18 2.13192 -0.00001 -0.00016 0.00007 -0.00009 2.13183 A19 2.13268 0.00000 -0.00018 0.00014 -0.00004 2.13264 A20 2.06687 -0.00001 0.00022 -0.00018 0.00003 2.06690 A21 2.08331 0.00000 -0.00004 0.00005 0.00001 2.08332 A22 2.12411 -0.00001 -0.00021 0.00019 -0.00002 2.12409 A23 1.82601 0.00000 -0.00002 0.00004 0.00002 1.82603 A24 1.91610 0.00000 -0.00011 0.00007 -0.00004 1.91607 A25 1.91460 0.00000 0.00017 -0.00010 0.00007 1.91467 A26 1.92849 0.00000 0.00008 -0.00005 0.00003 1.92851 A27 1.92920 -0.00001 -0.00007 -0.00001 -0.00008 1.92911 A28 1.94579 0.00000 -0.00004 0.00005 0.00001 1.94580 A29 2.04875 0.00002 0.00030 -0.00014 0.00015 2.04890 A30 2.04506 0.00001 -0.00017 0.00022 0.00006 2.04512 A31 2.18928 -0.00003 -0.00014 -0.00008 -0.00021 2.18907 A32 1.98730 -0.00001 -0.00008 -0.00000 -0.00008 1.98721 A33 1.86958 0.00001 0.00000 0.00019 0.00019 1.86977 A34 1.86867 -0.00000 0.00016 -0.00018 -0.00003 1.86864 A35 1.93903 0.00000 -0.00014 0.00015 0.00002 1.93905 A36 1.95298 0.00000 -0.00028 0.00011 -0.00017 1.95281 A37 1.83777 -0.00000 0.00039 -0.00029 0.00010 1.83787 A38 1.94129 0.00000 -0.00005 0.00004 -0.00001 1.94128 A39 1.94107 0.00000 -0.00002 -0.00002 -0.00003 1.94103 A40 1.91375 -0.00001 0.00002 -0.00007 -0.00005 1.91370 A41 1.88500 -0.00000 0.00010 -0.00008 0.00002 1.88502 A42 1.89096 0.00001 -0.00000 0.00005 0.00005 1.89101 A43 1.89028 0.00000 -0.00005 0.00007 0.00002 1.89030 D1 -0.02592 -0.00000 0.00051 0.00001 0.00052 -0.02540 D2 -3.13593 0.00000 0.00046 0.00000 0.00046 -3.13547 D3 2.28835 -0.00001 0.00087 0.00017 0.00104 2.28939 D4 -0.82166 -0.00000 0.00082 0.00016 0.00098 -0.82068 D5 -2.13847 0.00000 0.00031 0.00058 0.00089 -2.13758 D6 1.03471 0.00001 0.00026 0.00057 0.00084 1.03554 D7 0.02765 0.00001 -0.00067 0.00011 -0.00056 0.02709 D8 -3.08662 0.00001 -0.00056 0.00004 -0.00052 -3.08713 D9 -2.21494 -0.00002 -0.00133 -0.00009 -0.00141 -2.21635 D10 0.95398 -0.00002 -0.00122 -0.00015 -0.00137 0.95261 D11 2.14440 -0.00000 -0.00038 -0.00051 -0.00088 2.14352 D12 -0.96986 0.00000 -0.00027 -0.00057 -0.00084 -0.97070 D13 0.84330 0.00000 -0.00210 -0.00013 -0.00223 0.84107 D14 -2.31207 -0.00000 -0.00241 0.00000 -0.00240 -2.31447 D15 3.13937 0.00001 -0.00151 -0.00011 -0.00162 3.13775 D16 -0.01600 0.00001 -0.00181 0.00002 -0.00179 -0.01779 D17 -1.12828 -0.00001 -0.00206 -0.00005 -0.00210 -1.13039 D18 1.99954 -0.00001 -0.00236 0.00009 -0.00228 1.99726 D19 0.00412 -0.00000 -0.00001 -0.00012 -0.00012 0.00400 D20 -3.12461 0.00000 0.00018 -0.00021 -0.00003 -3.12464 D21 3.11316 -0.00001 0.00005 -0.00012 -0.00006 3.11310 D22 -0.01557 -0.00000 0.00024 -0.00021 0.00003 -0.01554 D23 0.01810 0.00000 -0.00040 0.00012 -0.00028 0.01783 D24 -3.12105 -0.00000 -0.00032 -0.00007 -0.00039 -3.12143 D25 -3.13638 -0.00000 -0.00058 0.00022 -0.00037 -3.13674 D26 0.00766 -0.00001 -0.00050 0.00002 -0.00048 0.00718 D27 -0.01635 0.00000 0.00024 -0.00001 0.00024 -0.01612 D28 3.11155 -0.00000 0.00049 -0.00017 0.00032 3.11187 D29 3.12301 0.00001 0.00017 0.00017 0.00034 3.12334 D30 -0.03228 0.00000 0.00042 0.00000 0.00042 -0.03186 D31 -0.00721 -0.00001 -0.00037 0.00015 -0.00021 -0.00743 D32 3.13670 -0.00001 -0.00029 -0.00003 -0.00032 3.13638 D33 -0.00772 -0.00000 0.00032 -0.00011 0.00021 -0.00751 D34 3.10630 -0.00001 0.00021 -0.00005 0.00016 3.10647 D35 -3.13501 -0.00000 0.00005 0.00006 0.00011 -3.13489 D36 -0.02099 -0.00000 -0.00005 0.00012 0.00007 -0.02092 D37 -3.14077 -0.00000 -0.00026 0.00033 0.00008 -3.14069 D38 -1.07116 0.00000 -0.00023 0.00033 0.00010 -1.07106 D39 1.07273 0.00000 -0.00025 0.00038 0.00013 1.07286 D40 3.11027 0.00001 0.00120 0.00031 0.00151 3.11178 D41 -1.02200 0.00001 0.00098 0.00064 0.00161 -1.02039 D42 0.94218 0.00001 0.00149 0.00031 0.00180 0.94398 D43 -0.04633 0.00000 0.00087 0.00045 0.00132 -0.04501 D44 2.10458 0.00001 0.00065 0.00078 0.00143 2.10601 D45 -2.21442 0.00001 0.00116 0.00045 0.00162 -2.21281 D46 -1.05631 0.00001 -0.00068 0.00042 -0.00027 -1.05658 D47 1.04553 0.00001 -0.00060 0.00033 -0.00027 1.04526 D48 3.13571 0.00001 -0.00067 0.00037 -0.00030 3.13541 D49 3.11428 -0.00001 -0.00053 0.00006 -0.00047 3.11381 D50 -1.06707 -0.00000 -0.00044 -0.00002 -0.00047 -1.06754 D51 1.02311 -0.00001 -0.00051 0.00001 -0.00050 1.02261 D52 1.06566 -0.00000 -0.00075 0.00025 -0.00049 1.06517 D53 -3.11568 -0.00000 -0.00066 0.00017 -0.00049 -3.11618 D54 -1.02550 -0.00000 -0.00073 0.00021 -0.00052 -1.02603 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007558 0.001800 NO RMS Displacement 0.002481 0.001200 NO Predicted change in Energy=-1.050369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024141 0.024263 -0.007685 2 6 0 -0.012459 -0.013030 1.463705 3 6 0 1.128619 -0.020684 2.190405 4 6 0 2.382690 0.013374 1.514233 5 6 0 2.444638 0.077045 0.088037 6 6 0 1.307281 0.086840 -0.636146 7 1 0 1.364981 0.168350 -1.714147 8 1 0 3.421612 0.129144 -0.373831 9 8 0 3.535224 -0.012281 2.116025 10 6 0 3.639459 -0.070369 3.565778 11 1 0 4.705518 -0.078804 3.763458 12 1 0 3.177693 0.812207 4.003878 13 1 0 3.176441 -0.985109 3.930526 14 1 0 1.088018 -0.064285 3.268657 15 1 0 -0.973181 -0.065217 1.960635 16 6 0 -1.027044 -1.126872 -0.538766 17 8 0 -2.108267 -1.189993 -0.033702 18 6 0 -0.526777 -2.018396 -1.641882 19 6 0 -1.515739 -3.101135 -2.055575 20 1 0 -1.748700 -3.762793 -1.220879 21 1 0 -2.449846 -2.666778 -2.412076 22 1 0 -1.087878 -3.700638 -2.859750 23 1 0 -0.272378 -1.371342 -2.489768 24 1 0 0.426543 -2.442577 -1.305380 25 1 0 -0.596936 0.909936 -0.330989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471909 0.000000 3 C 2.482433 1.352853 0.000000 4 C 2.847663 2.395827 1.425153 0.000000 5 C 2.471198 2.817428 2.482219 1.428960 0.000000 6 C 1.473623 2.482149 2.834233 2.405417 1.348375 7 H 2.205093 3.468283 3.916265 3.388538 2.102822 8 H 3.466739 3.897383 3.443192 2.158135 1.081903 9 O 4.144944 3.607156 2.407768 1.300441 2.304365 10 C 5.118647 4.214083 2.863291 2.407347 3.680219 11 H 6.049943 5.249047 3.907950 3.234662 4.317938 12 H 5.192805 4.160596 2.860261 2.732855 4.051129 13 H 5.174172 4.147195 2.855120 2.732304 4.053200 14 H 3.461091 2.114598 1.079896 2.181791 3.460742 15 H 2.186999 1.082890 2.114791 3.386343 3.899788 16 C 1.616470 2.505977 3.649509 4.140200 3.727583 17 O 2.412194 2.831940 4.097728 4.900295 4.727489 18 C 2.663775 3.732383 4.627916 4.749120 4.026511 19 C 4.023287 4.917477 5.874535 6.135262 5.511849 20 H 4.334483 4.927702 5.824020 6.229659 5.834526 21 H 4.348200 5.291967 6.402348 6.778829 6.142890 22 H 4.810478 5.783359 6.630157 6.706001 5.953066 23 H 2.858334 4.188380 5.068638 4.999885 4.015604 24 H 2.823549 3.709886 4.310335 4.220002 3.516078 25 H 1.103194 2.101049 3.193905 3.617574 3.181268 6 7 8 9 10 6 C 0.000000 7 H 1.082617 0.000000 8 H 2.130961 2.455141 0.000000 9 O 3.542316 4.405997 2.496456 0.000000 10 C 4.808319 5.753942 3.950668 1.454655 0.000000 11 H 5.561652 6.420626 4.336914 2.021892 1.084265 12 H 5.055138 6.032934 4.437388 2.090836 1.088164 13 H 5.049488 6.039387 4.452995 2.089864 1.088199 14 H 3.913873 4.995915 4.330219 2.705565 2.568690 15 H 3.459321 4.361832 4.980132 4.511393 4.883949 16 C 2.632804 2.963260 4.625508 5.394861 6.303946 17 O 3.695838 4.090532 5.695207 6.152831 6.873585 18 C 2.967708 2.892374 4.670081 5.886103 6.947808 19 C 4.488587 4.370888 6.135178 7.242617 8.207388 20 H 4.949810 5.039069 6.526622 7.288424 8.098045 21 H 4.985213 4.803953 6.815104 7.960598 8.919401 22 H 5.002618 4.722075 6.417361 7.728867 8.764358 23 H 2.838580 2.377643 4.513780 6.128476 7.325615 24 H 2.760711 2.804406 4.056103 5.222667 6.299077 25 H 2.096820 2.512408 4.093923 4.890104 5.838907 11 12 13 14 15 11 H 0.000000 12 H 1.784923 0.000000 13 H 1.785323 1.798812 0.000000 14 H 3.651212 2.382337 2.376446 0.000000 15 H 5.958018 4.708977 4.684659 2.441201 0.000000 16 C 7.243607 6.486560 6.137097 4.483196 2.716067 17 O 7.879139 6.946382 6.609480 4.731705 2.555567 18 C 7.768952 7.321885 6.770024 5.526255 4.122173 19 C 9.038787 8.605784 7.894778 6.659538 5.063705 20 H 8.948314 8.514579 7.649151 6.471619 4.939183 21 H 9.799697 9.216127 8.643594 7.180541 5.298043 22 H 9.515671 9.255822 8.465599 7.450835 6.038671 23 H 8.096478 7.670614 7.298199 6.059582 4.690754 24 H 7.042029 6.808132 6.091048 5.197656 4.275269 25 H 6.771863 5.748778 5.999174 4.092142 2.518735 16 17 18 19 20 16 C 0.000000 17 O 1.195038 0.000000 18 C 1.503977 2.402833 0.000000 19 C 2.537173 2.844560 1.523651 0.000000 20 H 2.816761 2.856218 2.171005 1.090311 0.000000 21 H 2.811577 2.820325 2.170667 1.090099 1.764031 22 H 3.466257 3.915492 2.151273 1.090489 1.768176 23 H 2.106109 3.071748 1.096498 2.174087 3.083609 24 H 2.105159 3.100225 1.096349 2.183793 2.545937 25 H 2.092069 2.604266 3.209126 4.461736 4.894166 21 22 23 24 25 21 H 0.000000 22 H 1.767551 0.000000 23 H 2.534868 2.495505 0.000000 24 H 3.090090 2.508436 1.743218 0.000000 25 H 4.533992 5.281386 3.157514 3.638171 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 -0.648470 0.281847 -0.932186 2 6 0 0.260709 1.316090 -0.412331 3 6 0 1.519922 1.047449 0.002909 4 6 0 2.002528 -0.291792 -0.064813 5 6 0 1.182460 -1.340783 -0.583497 6 6 0 -0.071837 -1.072608 -0.999355 7 1 0 -0.672893 -1.868262 -1.420931 8 1 0 1.607190 -2.334294 -0.638784 9 8 0 3.186385 -0.659783 0.327887 10 6 0 4.140994 0.292453 0.873771 11 1 0 5.018302 -0.301326 1.104825 12 1 0 4.377538 1.046660 0.125894 13 1 0 3.735047 0.741431 1.778095 14 1 0 2.145853 1.836875 0.391745 15 1 0 -0.130742 2.323371 -0.343031 16 6 0 -2.072408 0.431032 -0.181772 17 8 0 -2.548049 1.525449 -0.117489 18 6 0 -2.697320 -0.824378 0.361716 19 6 0 -4.015810 -0.591548 1.088962 20 1 0 -3.882690 0.069501 1.945743 21 1 0 -4.756689 -0.141447 0.428036 22 1 0 -4.409774 -1.543074 1.447511 23 1 0 -2.828240 -1.511627 -0.482593 24 1 0 -1.951829 -1.300496 1.009431 25 1 0 -0.962364 0.570789 -1.949545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1865706 0.4534953 0.4221239 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 677.9383981405 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-13362/556606/Gau-16412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000410 0.000042 0.000086 Ang= 0.05 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 3.89D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1871 1261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1894 1728. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -539.277625419 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066864 -0.000043327 -0.000005302 2 6 0.000010143 0.000019236 0.000010539 3 6 0.000009905 0.000003608 -0.000005394 4 6 -0.000000908 0.000009060 0.000000402 5 6 0.000001758 0.000002144 -0.000003483 6 6 0.000023811 0.000007927 0.000002140 7 1 -0.000005927 -0.000001160 -0.000005770 8 1 0.000002538 0.000002571 -0.000000443 9 8 -0.000002478 -0.000010688 0.000007240 10 6 -0.000006350 0.000018338 -0.000007548 11 1 0.000001616 0.000008184 0.000000017 12 1 -0.000004519 0.000009045 0.000002110 13 1 -0.000001019 -0.000003405 0.000002945 14 1 0.000000363 0.000003326 0.000007965 15 1 -0.000007099 -0.000008072 -0.000002575 16 6 0.000027557 0.000010122 0.000001692 17 8 0.000005160 -0.000013854 0.000007904 18 6 -0.000050663 0.000014228 -0.000035898 19 6 0.000003550 -0.000009194 0.000004391 20 1 0.000000364 0.000001792 -0.000000998 21 1 0.000002078 -0.000006795 0.000003084 22 1 0.000005891 -0.000002148 0.000002112 23 1 0.000024045 -0.000016717 0.000002558 24 1 0.000022641 -0.000009322 0.000012592 25 1 0.000004409 0.000015100 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066864 RMS 0.000014706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027411 RMS 0.000007157 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 1 2 3 4 5 6 7 8 9 10 DE= -1.20D-07 DEPred=-1.05D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.40D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00108 0.00373 0.00462 0.00572 0.00980 Eigenvalues --- 0.01710 0.01779 0.01921 0.02046 0.02263 Eigenvalues --- 0.02291 0.02418 0.02817 0.02942 0.03785 Eigenvalues --- 0.04028 0.05269 0.05428 0.05589 0.05708 Eigenvalues --- 0.07029 0.09951 0.10191 0.10750 0.12948 Eigenvalues --- 0.14143 0.15945 0.15967 0.16000 0.16002 Eigenvalues --- 0.16011 0.16021 0.16038 0.16058 0.16115 Eigenvalues --- 0.16429 0.18013 0.20733 0.21909 0.22060 Eigenvalues --- 0.23424 0.24956 0.25139 0.26564 0.29486 Eigenvalues --- 0.30077 0.32669 0.33170 0.33827 0.34064 Eigenvalues --- 0.34771 0.34800 0.34843 0.34898 0.34936 Eigenvalues --- 0.35336 0.35424 0.35485 0.35677 0.35697 Eigenvalues --- 0.35969 0.37647 0.38332 0.41321 0.41946 Eigenvalues --- 0.51219 0.58994 0.68481 1.05894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.85509268D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.71397 -1.67640 -0.03757 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00430085 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78150 0.00001 -0.00025 0.00016 -0.00009 2.78141 R2 2.78474 0.00002 -0.00009 0.00012 0.00003 2.78477 R3 3.05469 -0.00001 -0.00080 0.00022 -0.00058 3.05411 R4 2.08473 0.00001 0.00030 -0.00006 0.00024 2.08497 R5 2.55652 0.00001 0.00004 -0.00003 0.00000 2.55652 R6 2.04636 0.00000 -0.00003 0.00002 -0.00002 2.04635 R7 2.69315 -0.00000 -0.00002 -0.00001 -0.00003 2.69312 R8 2.04071 0.00001 -0.00003 0.00004 0.00001 2.04072 R9 2.70034 0.00000 -0.00019 0.00010 -0.00009 2.70025 R10 2.45748 -0.00000 0.00020 -0.00011 0.00008 2.45756 R11 2.54806 0.00001 0.00006 -0.00003 0.00003 2.54809 R12 2.04450 0.00000 -0.00001 0.00000 -0.00000 2.04450 R13 2.04585 0.00000 -0.00004 0.00001 -0.00003 2.04582 R14 2.74890 -0.00000 -0.00003 -0.00000 -0.00003 2.74887 R15 2.04896 0.00000 0.00001 -0.00000 0.00001 2.04897 R16 2.05633 0.00000 -0.00001 0.00001 0.00000 2.05633 R17 2.05640 0.00001 0.00000 0.00001 0.00001 2.05641 R18 2.25830 -0.00000 0.00025 -0.00011 0.00014 2.25844 R19 2.84210 0.00001 -0.00003 0.00005 0.00002 2.84212 R20 2.87928 -0.00000 0.00013 -0.00007 0.00006 2.87934 R21 2.07208 -0.00000 -0.00012 0.00004 -0.00008 2.07201 R22 2.07180 0.00002 -0.00006 0.00009 0.00003 2.07183 R23 2.06039 -0.00000 -0.00001 -0.00001 -0.00002 2.06037 R24 2.05999 -0.00000 -0.00000 0.00000 0.00000 2.05999 R25 2.06073 -0.00000 -0.00000 -0.00001 -0.00001 2.06072 A1 2.00449 -0.00001 0.00017 -0.00012 0.00005 2.00454 A2 1.89158 0.00002 0.00094 -0.00016 0.00079 1.89237 A3 1.89380 -0.00000 -0.00029 -0.00012 -0.00041 1.89340 A4 2.03833 -0.00000 -0.00007 0.00017 0.00010 2.03842 A5 1.88603 -0.00000 -0.00043 0.00002 -0.00042 1.88561 A6 1.72470 0.00000 -0.00049 0.00025 -0.00024 1.72446 A7 2.14577 0.00000 -0.00006 0.00006 -0.00001 2.14576 A8 2.04082 -0.00001 0.00023 -0.00015 0.00008 2.04090 A9 2.09617 0.00000 -0.00016 0.00009 -0.00007 2.09610 A10 2.07969 0.00000 -0.00005 0.00003 -0.00002 2.07967 A11 2.10002 0.00000 -0.00005 0.00005 -0.00000 2.10001 A12 2.10341 -0.00000 0.00010 -0.00008 0.00002 2.10343 A13 2.10918 0.00000 0.00010 -0.00003 0.00008 2.10926 A14 2.16499 -0.00001 0.00001 -0.00007 -0.00006 2.16493 A15 2.00901 0.00001 -0.00012 0.00010 -0.00002 2.00899 A16 2.09416 -0.00000 -0.00005 0.00001 -0.00004 2.09412 A17 2.05711 0.00000 0.00020 -0.00009 0.00011 2.05722 A18 2.13183 0.00000 -0.00015 0.00008 -0.00007 2.13176 A19 2.13264 0.00001 -0.00008 0.00006 -0.00002 2.13262 A20 2.06690 -0.00001 0.00006 -0.00004 0.00002 2.06692 A21 2.08332 0.00000 0.00002 -0.00001 0.00000 2.08332 A22 2.12409 -0.00000 -0.00004 -0.00001 -0.00005 2.12405 A23 1.82603 -0.00000 0.00003 -0.00005 -0.00001 1.82601 A24 1.91607 0.00000 -0.00007 0.00002 -0.00005 1.91602 A25 1.91467 -0.00000 0.00013 -0.00003 0.00010 1.91477 A26 1.92851 -0.00000 0.00005 -0.00002 0.00003 1.92854 A27 1.92911 -0.00000 -0.00015 0.00005 -0.00010 1.92902 A28 1.94580 0.00000 0.00001 0.00002 0.00003 1.94583 A29 2.04890 -0.00001 0.00027 -0.00017 0.00010 2.04901 A30 2.04512 0.00003 0.00010 0.00011 0.00021 2.04533 A31 2.18907 -0.00002 -0.00037 0.00006 -0.00032 2.18875 A32 1.98721 -0.00001 -0.00015 -0.00001 -0.00016 1.98706 A33 1.86977 0.00002 0.00032 0.00009 0.00041 1.87017 A34 1.86864 -0.00001 -0.00003 -0.00007 -0.00009 1.86855 A35 1.93905 0.00000 0.00001 0.00003 0.00004 1.93909 A36 1.95281 0.00001 -0.00030 0.00009 -0.00021 1.95260 A37 1.83787 -0.00001 0.00019 -0.00014 0.00004 1.83792 A38 1.94128 0.00000 -0.00001 -0.00001 -0.00002 1.94126 A39 1.94103 0.00000 -0.00006 -0.00000 -0.00006 1.94097 A40 1.91370 -0.00000 -0.00008 0.00007 -0.00001 1.91369 A41 1.88502 -0.00000 0.00004 -0.00006 -0.00002 1.88501 A42 1.89101 0.00000 0.00009 0.00000 0.00009 1.89110 A43 1.89030 0.00000 0.00003 -0.00000 0.00003 1.89033 D1 -0.02540 -0.00000 0.00094 0.00002 0.00096 -0.02444 D2 -3.13547 -0.00000 0.00084 0.00001 0.00085 -3.13462 D3 2.28939 -0.00000 0.00188 0.00000 0.00188 2.29127 D4 -0.82068 0.00000 0.00177 -0.00001 0.00176 -0.81891 D5 -2.13758 0.00001 0.00161 0.00016 0.00177 -2.13581 D6 1.03554 0.00001 0.00150 0.00015 0.00165 1.03720 D7 0.02709 0.00001 -0.00102 0.00012 -0.00090 0.02619 D8 -3.08713 0.00001 -0.00094 0.00014 -0.00080 -3.08793 D9 -2.21635 -0.00001 -0.00253 0.00031 -0.00223 -2.21857 D10 0.95261 -0.00001 -0.00246 0.00033 -0.00212 0.95049 D11 2.14352 -0.00001 -0.00160 -0.00010 -0.00170 2.14182 D12 -0.97070 -0.00001 -0.00153 -0.00007 -0.00160 -0.97230 D13 0.84107 0.00000 -0.00395 -0.00022 -0.00417 0.83691 D14 -2.31447 0.00000 -0.00426 -0.00017 -0.00443 -2.31890 D15 3.13775 -0.00000 -0.00285 -0.00040 -0.00325 3.13450 D16 -0.01779 -0.00000 -0.00317 -0.00034 -0.00351 -0.02130 D17 -1.13039 -0.00000 -0.00371 -0.00015 -0.00386 -1.13425 D18 1.99726 -0.00000 -0.00402 -0.00010 -0.00412 1.99314 D19 0.00400 -0.00000 -0.00022 -0.00008 -0.00030 0.00370 D20 -3.12464 0.00000 -0.00006 -0.00008 -0.00014 -3.12479 D21 3.11310 -0.00000 -0.00010 -0.00007 -0.00018 3.11292 D22 -0.01554 -0.00000 0.00006 -0.00008 -0.00002 -0.01556 D23 0.01783 0.00000 -0.00051 0.00001 -0.00049 0.01733 D24 -3.12143 0.00000 -0.00068 0.00031 -0.00037 -3.12180 D25 -3.13674 0.00000 -0.00067 0.00002 -0.00065 -3.13739 D26 0.00718 -0.00000 -0.00084 0.00032 -0.00052 0.00666 D27 -0.01612 0.00000 0.00043 0.00012 0.00055 -0.01557 D28 3.11187 -0.00000 0.00059 -0.00001 0.00058 3.11245 D29 3.12334 0.00000 0.00059 -0.00015 0.00044 3.12378 D30 -0.03186 -0.00000 0.00075 -0.00028 0.00047 -0.03139 D31 -0.00743 -0.00001 -0.00037 -0.00015 -0.00052 -0.00794 D32 3.13638 -0.00001 -0.00053 0.00013 -0.00040 3.13598 D33 -0.00751 -0.00001 0.00037 -0.00018 0.00019 -0.00732 D34 3.10647 -0.00001 0.00030 -0.00021 0.00009 3.10655 D35 -3.13489 -0.00000 0.00020 -0.00004 0.00016 -3.13474 D36 -0.02092 -0.00000 0.00013 -0.00007 0.00005 -0.02087 D37 -3.14069 0.00000 0.00010 0.00027 0.00038 -3.14031 D38 -1.07106 0.00000 0.00014 0.00023 0.00038 -1.07069 D39 1.07286 0.00001 0.00020 0.00025 0.00045 1.07330 D40 3.11178 0.00001 0.00258 0.00000 0.00258 3.11436 D41 -1.02039 0.00001 0.00273 0.00010 0.00283 -1.01756 D42 0.94398 0.00001 0.00308 -0.00006 0.00302 0.94701 D43 -0.04501 0.00000 0.00224 0.00006 0.00230 -0.04271 D44 2.10601 0.00001 0.00240 0.00015 0.00255 2.10856 D45 -2.21281 0.00001 0.00274 0.00000 0.00274 -2.21006 D46 -1.05658 0.00001 -0.00051 0.00051 0.00000 -1.05657 D47 1.04526 0.00001 -0.00050 0.00043 -0.00008 1.04519 D48 3.13541 0.00001 -0.00056 0.00047 -0.00009 3.13533 D49 3.11381 -0.00000 -0.00083 0.00038 -0.00045 3.11336 D50 -1.06754 -0.00001 -0.00082 0.00030 -0.00053 -1.06806 D51 1.02261 -0.00001 -0.00088 0.00034 -0.00054 1.02208 D52 1.06517 0.00000 -0.00088 0.00048 -0.00040 1.06477 D53 -3.11618 -0.00000 -0.00087 0.00040 -0.00047 -3.11665 D54 -1.02603 -0.00000 -0.00093 0.00044 -0.00049 -1.02651 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013125 0.001800 NO RMS Displacement 0.004300 0.001200 NO Predicted change in Energy=-1.426483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022816 0.020422 -0.006543 2 6 0 -0.011287 -0.015391 1.464836 3 6 0 1.129710 -0.021066 2.191682 4 6 0 2.383801 0.013328 1.515594 5 6 0 2.445938 0.074670 0.089353 6 6 0 1.308651 0.082553 -0.634992 7 1 0 1.366433 0.162229 -1.713110 8 1 0 3.422903 0.126587 -0.372550 9 8 0 3.536305 -0.010096 2.117632 10 6 0 3.640302 -0.065151 3.567506 11 1 0 4.706333 -0.071858 3.765415 12 1 0 3.177328 0.817742 4.003692 13 1 0 3.178433 -0.979746 3.934084 14 1 0 1.089020 -0.063504 3.269981 15 1 0 -0.971973 -0.068029 1.961768 16 6 0 -1.026126 -1.129919 -0.537647 17 8 0 -2.106209 -1.194861 -0.030203 18 6 0 -0.528362 -2.018696 -1.644120 19 6 0 -1.519468 -3.098725 -2.059879 20 1 0 -1.752349 -3.762562 -1.226905 21 1 0 -2.453380 -2.661836 -2.413794 22 1 0 -1.093533 -3.696336 -2.866474 23 1 0 -0.273697 -1.369712 -2.490398 24 1 0 0.424540 -2.445549 -1.309769 25 1 0 -0.595128 0.906361 -0.330400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471860 0.000000 3 C 2.482384 1.352853 0.000000 4 C 2.847587 2.395798 1.425139 0.000000 5 C 2.471211 2.817449 2.482219 1.428911 0.000000 6 C 1.473639 2.482158 2.834227 2.405360 1.348391 7 H 2.205107 3.468286 3.916253 3.388472 2.102824 8 H 3.466729 3.897410 3.443228 2.158158 1.081901 9 O 4.144923 3.607156 2.407759 1.300486 2.304345 10 C 5.118552 4.214000 2.863198 2.407342 3.680164 11 H 6.049879 5.248980 3.907870 3.234673 4.317904 12 H 5.192169 4.160188 2.860021 2.732654 4.050819 13 H 5.174637 4.147466 2.855223 2.732532 4.053431 14 H 3.461045 2.114601 1.079901 2.181796 3.460739 15 H 2.187000 1.082881 2.114743 3.386283 3.899797 16 C 1.616165 2.506393 3.650537 4.141306 3.728189 17 O 2.412053 2.831075 4.097040 4.899938 4.727371 18 C 2.663689 3.734461 4.631749 4.753273 4.029090 19 C 4.023088 4.919875 5.879277 6.140390 5.514896 20 H 4.334921 4.931334 5.830248 6.235894 5.838021 21 H 4.347069 5.292566 6.404890 6.781955 6.144715 22 H 4.810399 5.786264 6.635915 6.712375 5.956950 23 H 2.857438 4.188904 5.070530 5.002306 4.017184 24 H 2.824808 3.714033 4.316890 4.226991 3.520666 25 H 1.103319 2.100802 3.193131 3.616520 3.180563 6 7 8 9 10 6 C 0.000000 7 H 1.082602 0.000000 8 H 2.130933 2.455085 0.000000 9 O 3.542311 4.405977 2.496507 0.000000 10 C 4.808263 5.753876 3.950704 1.454641 0.000000 11 H 5.561625 6.420590 4.336972 2.021873 1.084268 12 H 5.054685 6.032484 4.437284 2.090789 1.088165 13 H 5.049853 6.039723 4.453182 2.089925 1.088203 14 H 3.913871 4.995910 4.330262 2.705543 2.568572 15 H 3.459347 4.361868 4.980146 4.511344 4.883798 16 C 2.632632 2.962381 4.626005 5.396322 6.305677 17 O 3.695785 4.090613 5.695130 6.152627 6.873291 18 C 2.967862 2.889886 4.672432 5.891245 6.953785 19 C 4.488774 4.368351 6.138139 7.249280 8.215428 20 H 4.950252 5.036584 6.529826 7.296354 8.107891 21 H 4.984846 4.801798 6.817087 7.965041 8.924779 22 H 5.003000 4.719131 6.421261 7.737253 8.774440 23 H 2.838209 2.375088 4.515423 6.131771 7.329356 24 H 2.761933 2.801848 4.060103 5.230830 6.308346 25 H 2.096619 2.512637 4.093213 4.888915 5.837497 11 12 13 14 15 11 H 0.000000 12 H 1.784943 0.000000 13 H 1.785270 1.798836 0.000000 14 H 3.651093 2.382427 2.376169 0.000000 15 H 5.957879 4.708582 4.684777 2.441134 0.000000 16 C 7.245476 6.487385 6.139808 4.484319 2.716177 17 O 7.878996 6.945404 6.609787 4.730821 2.554249 18 C 7.775299 7.326342 6.777617 5.530559 4.123629 19 C 9.047462 8.611939 7.904931 6.665147 5.065423 20 H 8.958746 8.522913 7.661102 6.479073 4.942286 21 H 9.805718 9.219353 8.651144 7.183678 5.297919 22 H 9.526660 9.263711 8.478039 7.457686 6.040804 23 H 8.100638 7.672531 7.303646 6.061777 4.690815 24 H 7.051642 6.816141 6.101680 5.204785 4.278528 25 H 6.770385 5.746619 5.998582 4.091422 2.519024 16 17 18 19 20 16 C 0.000000 17 O 1.195113 0.000000 18 C 1.503987 2.402714 0.000000 19 C 2.537080 2.844038 1.523683 0.000000 20 H 2.816608 2.854891 2.171009 1.090302 0.000000 21 H 2.811361 2.820293 2.170650 1.090101 1.764015 22 H 3.466190 3.915013 2.151289 1.090484 1.768222 23 H 2.106392 3.072659 1.096459 2.174116 3.083594 24 H 2.105110 3.099387 1.096365 2.183683 2.545631 25 H 2.091685 2.605497 3.207222 4.459396 4.893028 21 22 23 24 25 21 H 0.000000 22 H 1.767567 0.000000 23 H 2.535048 2.495344 0.000000 24 H 3.089996 2.508455 1.743229 0.000000 25 H 4.530525 5.278721 3.154269 3.637882 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 -0.648127 0.279392 -0.929814 2 6 0 0.261580 1.314762 -0.413274 3 6 0 1.521242 1.047039 0.001199 4 6 0 2.003606 -0.292413 -0.063727 5 6 0 1.182713 -1.342740 -0.578251 6 6 0 -0.072028 -1.075480 -0.993409 7 1 0 -0.673816 -1.872242 -1.411796 8 1 0 1.607045 -2.336552 -0.631072 9 8 0 3.188068 -0.659438 0.328200 10 6 0 4.143706 0.294335 0.869544 11 1 0 5.021429 -0.298811 1.100667 12 1 0 4.378835 1.046352 0.119019 13 1 0 3.739577 0.745938 1.773380 14 1 0 2.147646 1.837354 0.387471 15 1 0 -0.129684 2.322234 -0.345875 16 6 0 -2.072330 0.431049 -0.181059 17 8 0 -2.545948 1.526419 -0.116674 18 6 0 -2.700808 -0.823261 0.360881 19 6 0 -4.021393 -0.588040 1.083609 20 1 0 -3.890104 0.073235 1.940485 21 1 0 -4.759295 -0.137066 0.419950 22 1 0 -4.418047 -1.538791 1.441229 23 1 0 -2.829818 -1.511063 -0.483220 24 1 0 -1.958232 -1.299838 1.011627 25 1 0 -0.961462 0.565544 -1.948269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1917937 0.4531684 0.4216063 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 677.8930371643 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-13362/556606/Gau-16412.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000876 0.000084 0.000158 Ang= 0.10 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 5.55D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1912 1750. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1464 211. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -539.277625307 A.U. after 9 cycles NFock= 9 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 -0.000081950 -0.000004521 -0.000060421 2 6 0.000023625 0.000006548 0.000051125 3 6 -0.000016597 0.000007754 -0.000015033 4 6 0.000052296 -0.000010875 0.000034236 5 6 -0.000015871 0.000010682 -0.000036956 6 6 0.000042977 0.000007446 0.000025708 7 1 -0.000009511 -0.000000310 -0.000009969 8 1 0.000006198 0.000005258 0.000005014 9 8 -0.000042800 -0.000008961 -0.000014811 10 6 0.000005571 0.000016615 0.000004482 11 1 0.000001149 0.000013122 0.000000298 12 1 -0.000003647 0.000010834 0.000003258 13 1 -0.000000891 -0.000000296 -0.000002977 14 1 0.000002296 0.000006093 0.000007587 15 1 -0.000014644 -0.000010437 -0.000010353 16 6 -0.000037217 -0.000022013 0.000023525 17 8 0.000056284 0.000000069 -0.000007885 18 6 -0.000057819 -0.000008375 -0.000028563 19 6 0.000017508 0.000000162 0.000006499 20 1 -0.000001589 -0.000000390 -0.000000785 21 1 0.000000852 -0.000008908 0.000001082 22 1 0.000004394 -0.000006170 0.000004368 23 1 0.000023153 -0.000005452 -0.000001448 24 1 0.000033829 -0.000004058 0.000008639 25 1 0.000012404 0.000006184 0.000013378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081950 RMS 0.000022699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053921 RMS 0.000010603 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.12D-07 DEPred=-1.43D-07 R=-7.84D-01 Trust test=-7.84D-01 RLast= 1.31D-02 DXMaxT set to 2.12D-01 ITU= -1 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00357 0.00466 0.00506 0.00977 Eigenvalues --- 0.01708 0.01783 0.01922 0.02045 0.02264 Eigenvalues --- 0.02302 0.02457 0.02796 0.02939 0.03712 Eigenvalues --- 0.04038 0.05176 0.05475 0.05595 0.05708 Eigenvalues --- 0.07056 0.10011 0.10195 0.10755 0.12925 Eigenvalues --- 0.14095 0.15957 0.15982 0.15999 0.16002 Eigenvalues --- 0.16012 0.16019 0.16044 0.16064 0.16165 Eigenvalues --- 0.16558 0.18237 0.20627 0.21871 0.22043 Eigenvalues --- 0.23448 0.25041 0.25400 0.26198 0.29309 Eigenvalues --- 0.30168 0.32566 0.33237 0.33822 0.34099 Eigenvalues --- 0.34759 0.34807 0.34846 0.34882 0.35004 Eigenvalues --- 0.35142 0.35435 0.35525 0.35658 0.35692 Eigenvalues --- 0.35917 0.36355 0.37975 0.41255 0.41414 Eigenvalues --- 0.51125 0.57563 0.70022 1.07531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.51991219D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74458 -0.74458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00309883 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78141 0.00004 -0.00007 0.00010 0.00003 2.78144 R2 2.78477 0.00003 0.00002 0.00006 0.00008 2.78486 R3 3.05411 0.00000 -0.00043 0.00004 -0.00039 3.05372 R4 2.08497 -0.00000 0.00018 -0.00004 0.00014 2.08511 R5 2.55652 0.00000 0.00000 0.00000 0.00000 2.55652 R6 2.04635 0.00001 -0.00001 0.00002 0.00001 2.04636 R7 2.69312 0.00001 -0.00002 0.00004 0.00002 2.69314 R8 2.04072 0.00001 0.00001 0.00001 0.00002 2.04073 R9 2.70025 0.00003 -0.00007 0.00005 -0.00002 2.70024 R10 2.45756 -0.00003 0.00006 -0.00005 0.00002 2.45758 R11 2.54809 -0.00000 0.00002 -0.00001 0.00001 2.54810 R12 2.04450 0.00000 -0.00000 0.00001 0.00001 2.04451 R13 2.04582 0.00001 -0.00002 0.00003 0.00001 2.04583 R14 2.74887 0.00001 -0.00002 0.00003 0.00001 2.74888 R15 2.04897 0.00000 0.00000 0.00001 0.00001 2.04898 R16 2.05633 0.00001 0.00000 0.00001 0.00001 2.05635 R17 2.05641 0.00000 0.00001 0.00001 0.00001 2.05642 R18 2.25844 -0.00005 0.00011 -0.00005 0.00005 2.25849 R19 2.84212 0.00001 0.00001 0.00002 0.00003 2.84216 R20 2.87934 -0.00001 0.00004 -0.00003 0.00001 2.87936 R21 2.07201 0.00001 -0.00006 0.00002 -0.00004 2.07197 R22 2.07183 0.00003 0.00002 0.00007 0.00010 2.07193 R23 2.06037 -0.00000 -0.00001 -0.00001 -0.00002 2.06035 R24 2.05999 0.00000 0.00000 0.00001 0.00001 2.06000 R25 2.06072 -0.00000 -0.00001 -0.00000 -0.00001 2.06070 A1 2.00454 -0.00002 0.00003 -0.00009 -0.00005 2.00449 A2 1.89237 0.00000 0.00059 -0.00010 0.00049 1.89286 A3 1.89340 -0.00000 -0.00030 -0.00003 -0.00033 1.89307 A4 2.03842 0.00001 0.00007 0.00001 0.00009 2.03851 A5 1.88561 0.00000 -0.00031 0.00005 -0.00026 1.88535 A6 1.72446 0.00001 -0.00018 0.00019 0.00001 1.72447 A7 2.14576 0.00000 -0.00001 0.00003 0.00002 2.14578 A8 2.04090 -0.00002 0.00006 -0.00010 -0.00004 2.04086 A9 2.09610 0.00001 -0.00005 0.00008 0.00003 2.09612 A10 2.07967 0.00001 -0.00002 0.00003 0.00001 2.07968 A11 2.10001 0.00000 -0.00000 -0.00000 -0.00000 2.10001 A12 2.10343 -0.00001 0.00002 -0.00003 -0.00001 2.10342 A13 2.10926 -0.00001 0.00006 -0.00005 0.00001 2.10927 A14 2.16493 0.00000 -0.00004 0.00006 0.00001 2.16495 A15 2.00899 0.00000 -0.00002 -0.00001 -0.00003 2.00896 A16 2.09412 0.00000 -0.00003 0.00001 -0.00002 2.09410 A17 2.05722 -0.00001 0.00008 -0.00006 0.00002 2.05724 A18 2.13176 0.00001 -0.00005 0.00005 -0.00000 2.13176 A19 2.13262 0.00001 -0.00002 0.00006 0.00005 2.13266 A20 2.06692 -0.00001 0.00001 -0.00009 -0.00007 2.06685 A21 2.08332 0.00000 0.00000 0.00003 0.00003 2.08335 A22 2.12405 0.00002 -0.00003 0.00012 0.00009 2.12413 A23 1.82601 -0.00000 -0.00001 0.00001 0.00000 1.82601 A24 1.91602 0.00000 -0.00004 0.00003 -0.00001 1.91601 A25 1.91477 -0.00001 0.00007 -0.00005 0.00002 1.91479 A26 1.92854 -0.00000 0.00002 -0.00003 -0.00001 1.92853 A27 1.92902 0.00000 -0.00007 0.00002 -0.00005 1.92896 A28 1.94583 0.00000 0.00002 0.00002 0.00004 1.94588 A29 2.04901 -0.00003 0.00008 -0.00009 -0.00001 2.04900 A30 2.04533 0.00002 0.00016 0.00004 0.00020 2.04552 A31 2.18875 0.00000 -0.00023 0.00005 -0.00019 2.18857 A32 1.98706 -0.00001 -0.00012 -0.00002 -0.00013 1.98693 A33 1.87017 0.00001 0.00030 0.00008 0.00038 1.87055 A34 1.86855 -0.00001 -0.00007 -0.00010 -0.00017 1.86838 A35 1.93909 0.00001 0.00003 0.00010 0.00013 1.93922 A36 1.95260 0.00001 -0.00016 0.00006 -0.00010 1.95250 A37 1.83792 -0.00001 0.00003 -0.00013 -0.00010 1.83782 A38 1.94126 0.00000 -0.00002 0.00002 0.00000 1.94126 A39 1.94097 0.00000 -0.00005 0.00001 -0.00004 1.94093 A40 1.91369 0.00000 -0.00001 0.00002 0.00002 1.91371 A41 1.88501 -0.00001 -0.00001 -0.00005 -0.00006 1.88494 A42 1.89110 -0.00000 0.00007 -0.00000 0.00007 1.89117 A43 1.89033 -0.00000 0.00002 -0.00000 0.00002 1.89035 D1 -0.02444 -0.00000 0.00072 -0.00007 0.00065 -0.02379 D2 -3.13462 -0.00000 0.00063 -0.00002 0.00061 -3.13401 D3 2.29127 0.00000 0.00140 -0.00021 0.00119 2.29245 D4 -0.81891 0.00000 0.00131 -0.00016 0.00115 -0.81777 D5 -2.13581 0.00001 0.00132 -0.00005 0.00127 -2.13454 D6 1.03720 0.00001 0.00123 -0.00000 0.00123 1.03843 D7 0.02619 0.00000 -0.00067 0.00015 -0.00052 0.02567 D8 -3.08793 0.00000 -0.00059 0.00011 -0.00048 -3.08842 D9 -2.21857 0.00001 -0.00166 0.00036 -0.00129 -2.21987 D10 0.95049 0.00001 -0.00158 0.00033 -0.00125 0.94924 D11 2.14182 -0.00001 -0.00127 0.00009 -0.00118 2.14064 D12 -0.97230 -0.00001 -0.00119 0.00005 -0.00114 -0.97344 D13 0.83691 0.00000 -0.00310 0.00009 -0.00301 0.83390 D14 -2.31890 0.00000 -0.00330 0.00024 -0.00306 -2.32195 D15 3.13450 -0.00001 -0.00242 -0.00011 -0.00253 3.13197 D16 -0.02130 -0.00001 -0.00261 0.00004 -0.00258 -0.02388 D17 -1.13425 0.00000 -0.00287 0.00007 -0.00280 -1.13705 D18 1.99314 0.00000 -0.00307 0.00022 -0.00285 1.99029 D19 0.00370 -0.00000 -0.00022 -0.00013 -0.00035 0.00335 D20 -3.12479 -0.00000 -0.00011 -0.00009 -0.00019 -3.12498 D21 3.11292 -0.00000 -0.00013 -0.00018 -0.00031 3.11261 D22 -0.01556 -0.00000 -0.00002 -0.00014 -0.00016 -0.01572 D23 0.01733 0.00000 -0.00037 0.00026 -0.00011 0.01722 D24 -3.12180 -0.00000 -0.00028 -0.00005 -0.00033 -3.12213 D25 -3.13739 0.00001 -0.00048 0.00022 -0.00027 -3.13766 D26 0.00666 -0.00000 -0.00039 -0.00010 -0.00049 0.00617 D27 -0.01557 -0.00000 0.00041 -0.00018 0.00023 -0.01534 D28 3.11245 -0.00000 0.00043 -0.00020 0.00023 3.11268 D29 3.12378 0.00000 0.00032 0.00010 0.00043 3.12421 D30 -0.03139 0.00000 0.00035 0.00008 0.00043 -0.03096 D31 -0.00794 -0.00000 -0.00038 -0.00009 -0.00047 -0.00841 D32 3.13598 -0.00001 -0.00030 -0.00039 -0.00068 3.13530 D33 -0.00732 -0.00000 0.00014 -0.00003 0.00011 -0.00721 D34 3.10655 -0.00000 0.00006 0.00001 0.00007 3.10662 D35 -3.13474 -0.00000 0.00012 -0.00001 0.00011 -3.13462 D36 -0.02087 0.00000 0.00004 0.00003 0.00007 -0.02079 D37 -3.14031 0.00000 0.00028 0.00032 0.00060 -3.13972 D38 -1.07069 0.00000 0.00028 0.00031 0.00059 -1.07010 D39 1.07330 0.00000 0.00033 0.00031 0.00065 1.07395 D40 3.11436 0.00000 0.00192 0.00027 0.00219 3.11655 D41 -1.01756 0.00001 0.00211 0.00044 0.00255 -1.01501 D42 0.94701 -0.00000 0.00225 0.00028 0.00254 0.94954 D43 -0.04271 0.00000 0.00171 0.00043 0.00214 -0.04057 D44 2.10856 0.00001 0.00190 0.00060 0.00250 2.11106 D45 -2.21006 0.00000 0.00204 0.00044 0.00249 -2.20758 D46 -1.05657 0.00001 0.00000 0.00061 0.00062 -1.05596 D47 1.04519 0.00001 -0.00006 0.00057 0.00051 1.04570 D48 3.13533 0.00001 -0.00007 0.00059 0.00052 3.13585 D49 3.11336 -0.00000 -0.00033 0.00044 0.00011 3.11347 D50 -1.06806 -0.00000 -0.00039 0.00040 0.00001 -1.06805 D51 1.02208 -0.00000 -0.00040 0.00042 0.00002 1.02209 D52 1.06477 0.00000 -0.00029 0.00051 0.00021 1.06499 D53 -3.11665 -0.00000 -0.00035 0.00046 0.00011 -3.11654 D54 -1.02651 0.00000 -0.00036 0.00048 0.00012 -1.02639 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010038 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-7.599534D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021995 0.017745 -0.005769 2 6 0 -0.010530 -0.017115 1.465650 3 6 0 1.130412 -0.021431 2.192593 4 6 0 2.384554 0.013073 1.516584 5 6 0 2.446804 0.072979 0.090295 6 6 0 1.309565 0.079646 -0.634146 7 1 0 1.367368 0.158172 -1.712351 8 1 0 3.423787 0.124829 -0.371589 9 8 0 3.537031 -0.008748 2.118754 10 6 0 3.641070 -0.061360 3.568719 11 1 0 4.707111 -0.066547 3.766655 12 1 0 3.177098 0.821723 4.003475 13 1 0 3.180277 -0.975911 3.936778 14 1 0 1.089662 -0.063029 3.270931 15 1 0 -0.971234 -0.070148 1.962516 16 6 0 -1.025467 -1.132184 -0.536837 17 8 0 -2.104626 -1.198546 -0.027549 18 6 0 -0.529446 -2.019034 -1.645661 19 6 0 -1.522205 -3.096911 -2.063082 20 1 0 -1.755774 -3.761924 -1.231253 21 1 0 -2.455630 -2.658023 -2.415820 22 1 0 -1.097410 -3.693603 -2.870949 23 1 0 -0.274121 -1.368742 -2.490708 24 1 0 0.423032 -2.447951 -1.312579 25 1 0 -0.593963 0.903897 -0.329896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471877 0.000000 3 C 2.482412 1.352854 0.000000 4 C 2.847641 2.395816 1.425149 0.000000 5 C 2.471285 2.817483 2.482228 1.428903 0.000000 6 C 1.473683 2.482168 2.834213 2.405343 1.348396 7 H 2.205101 3.468288 3.916247 3.388472 2.102849 8 H 3.466801 3.897452 3.443253 2.158169 1.081906 9 O 4.144993 3.607189 2.407785 1.300496 2.304327 10 C 5.118717 4.214147 2.863340 2.407411 3.680183 11 H 6.050019 5.249115 3.908002 3.234722 4.317879 12 H 5.191783 4.159949 2.859917 2.732520 4.050546 13 H 5.175478 4.148134 2.855724 2.732874 4.053836 14 H 3.461079 2.114609 1.079909 2.181804 3.460748 15 H 2.186990 1.082884 2.114763 3.386310 3.899831 16 C 1.615960 2.506677 3.651215 4.142028 3.728590 17 O 2.411885 2.830311 4.096352 4.899501 4.727175 18 C 2.663686 3.735935 4.634408 4.756117 4.030897 19 C 4.022965 4.921611 5.882663 6.144003 5.517089 20 H 4.335170 4.933838 5.834730 6.240475 5.840774 21 H 4.346339 5.293272 6.406933 6.784243 6.145962 22 H 4.810393 5.788261 6.639841 6.716693 5.959661 23 H 2.856718 4.189170 5.071614 5.003635 4.017907 24 H 2.825856 3.716921 4.321414 4.231829 3.524032 25 H 1.103390 2.100629 3.192594 3.615885 3.180134 6 7 8 9 10 6 C 0.000000 7 H 1.082605 0.000000 8 H 2.130942 2.455120 0.000000 9 O 3.542299 4.405981 2.496493 0.000000 10 C 4.808312 5.753922 3.950684 1.454644 0.000000 11 H 5.561631 6.420583 4.336889 2.021881 1.084273 12 H 5.054294 6.032089 4.437083 2.090791 1.088172 13 H 5.050456 6.040318 4.453421 2.089949 1.088210 14 H 3.913865 4.995914 4.330287 2.705564 2.568727 15 H 3.459355 4.361862 4.980188 4.511389 4.883984 16 C 2.632560 2.961842 4.626365 5.397283 6.307045 17 O 3.695732 4.090719 5.695002 6.152279 6.873089 18 C 2.968094 2.888352 4.674127 5.894770 6.958121 19 C 4.489019 4.366716 6.140325 7.253990 8.221384 20 H 4.950808 5.035138 6.532513 7.302237 8.115407 21 H 4.984565 4.800118 6.818409 7.968251 8.929004 22 H 5.003421 4.717377 6.424052 7.742954 8.781554 23 H 2.837730 2.373140 4.516187 6.133646 7.331754 24 H 2.763143 2.800618 4.063150 5.236483 6.314955 25 H 2.096515 2.512788 4.092799 4.888141 5.836645 11 12 13 14 15 11 H 0.000000 12 H 1.784950 0.000000 13 H 1.785247 1.798874 0.000000 14 H 3.651258 2.382602 2.376421 0.000000 15 H 5.958064 4.708461 4.685419 2.441166 0.000000 16 C 7.246935 6.487969 6.142144 4.485082 2.716179 17 O 7.878907 6.944585 6.610269 4.729995 2.553081 18 C 7.779904 7.329469 6.783346 5.533566 4.124594 19 C 9.053911 8.616395 7.912667 6.669182 5.066587 20 H 8.966816 8.529093 7.670399 6.484443 4.944176 21 H 9.810383 9.221910 8.657278 7.186253 5.298147 22 H 9.534452 9.269158 8.487025 7.462375 6.042163 23 H 8.103270 7.673556 7.307514 6.063108 4.690791 24 H 7.058543 6.821736 6.109423 5.209685 4.280674 25 H 6.769407 5.745064 5.998590 4.090904 2.519177 16 17 18 19 20 16 C 0.000000 17 O 1.195142 0.000000 18 C 1.504005 2.402640 0.000000 19 C 2.536991 2.843660 1.523689 0.000000 20 H 2.816220 2.853333 2.171009 1.090291 0.000000 21 H 2.811429 2.820836 2.170631 1.090106 1.763971 22 H 3.466139 3.914680 2.151301 1.090478 1.768252 23 H 2.106678 3.073575 1.096437 2.174200 3.083641 24 H 2.105034 3.098609 1.096416 2.183655 2.545651 25 H 2.091565 2.606488 3.206076 4.457805 4.892048 21 22 23 24 25 21 H 0.000000 22 H 1.767578 0.000000 23 H 2.535120 2.495469 0.000000 24 H 3.089979 2.508368 1.743187 0.000000 25 H 4.528152 5.277065 3.152189 3.637970 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 -0.647964 0.277701 -0.928248 2 6 0 0.262145 1.313864 -0.413963 3 6 0 1.522111 1.046787 0.000004 4 6 0 2.004305 -0.292838 -0.062792 5 6 0 1.182877 -1.344081 -0.574561 6 6 0 -0.072126 -1.077445 -0.989344 7 1 0 -0.674411 -1.874950 -1.405604 8 1 0 1.606995 -2.338080 -0.625663 9 8 0 3.189177 -0.659196 0.328551 10 6 0 4.145794 0.295567 0.866420 11 1 0 5.023849 -0.297199 1.097278 12 1 0 4.379756 1.046061 0.113998 13 1 0 3.743234 0.748984 1.770057 14 1 0 2.148858 1.837740 0.384433 15 1 0 -0.129089 2.321439 -0.347880 16 6 0 -2.072280 0.431037 -0.180493 17 8 0 -2.544335 1.527098 -0.115860 18 6 0 -2.703244 -0.822499 0.360397 19 6 0 -4.025451 -0.585607 1.079619 20 1 0 -3.895820 0.076459 1.936124 21 1 0 -4.761338 -0.134713 0.413666 22 1 0 -4.423709 -1.535709 1.437163 23 1 0 -2.830527 -1.510974 -0.483390 24 1 0 -1.962720 -1.299136 1.013520 25 1 0 -0.960824 0.561947 -1.947460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1955015 0.4529334 0.4212374 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 677.8573607273 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-13362/556606/Gau-16412.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000609 0.000058 0.000112 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1599 254. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1896 1730. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -539.277625095 A.U. after 9 cycles NFock= 9 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 -0.000048837 0.000011155 -0.000065957 2 6 0.000025817 -0.000005441 0.000055932 3 6 -0.000028133 0.000000341 -0.000015520 4 6 0.000062901 0.000013109 0.000041536 5 6 -0.000023109 0.000004432 -0.000043996 6 6 0.000034978 0.000002264 0.000024301 7 1 -0.000006529 0.000002725 -0.000003926 8 1 0.000002109 0.000005837 0.000005813 9 8 -0.000052992 -0.000008934 -0.000024548 10 6 0.000002013 0.000008567 0.000010760 11 1 -0.000001307 0.000014137 -0.000003119 12 1 -0.000004740 0.000008918 -0.000001300 13 1 0.000000343 0.000007144 -0.000003622 14 1 0.000003966 0.000004256 0.000005770 15 1 -0.000008622 -0.000006877 -0.000009471 16 6 -0.000043142 -0.000027330 0.000027130 17 8 0.000047596 -0.000000480 -0.000012985 18 6 -0.000033555 -0.000015698 -0.000012553 19 6 0.000022252 0.000003614 0.000004980 20 1 0.000001346 -0.000003120 0.000001586 21 1 0.000001118 -0.000008178 -0.000001552 22 1 0.000003722 -0.000008833 0.000003772 23 1 0.000010629 0.000000148 -0.000000577 24 1 0.000021244 -0.000000482 0.000002943 25 1 0.000010934 -0.000001273 0.000014603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065957 RMS 0.000021694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052763 RMS 0.000009436 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 2.12D-07 DEPred=-7.60D-08 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.00D-02 DXMaxT set to 1.06D-01 ITU= -1 -1 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00061 0.00330 0.00463 0.00500 0.00970 Eigenvalues --- 0.01707 0.01781 0.01922 0.02042 0.02265 Eigenvalues --- 0.02300 0.02510 0.02757 0.02914 0.03685 Eigenvalues --- 0.04055 0.04944 0.05434 0.05558 0.05707 Eigenvalues --- 0.07067 0.09910 0.10207 0.10767 0.12979 Eigenvalues --- 0.14131 0.15904 0.15976 0.15983 0.16002 Eigenvalues --- 0.16010 0.16022 0.16040 0.16056 0.16153 Eigenvalues --- 0.16272 0.18471 0.20477 0.21761 0.22035 Eigenvalues --- 0.23436 0.25018 0.25315 0.25770 0.29036 Eigenvalues --- 0.30173 0.32337 0.33273 0.33467 0.33871 Eigenvalues --- 0.34153 0.34778 0.34823 0.34849 0.34923 Eigenvalues --- 0.35091 0.35432 0.35530 0.35690 0.35696 Eigenvalues --- 0.36051 0.36205 0.37945 0.40156 0.41501 Eigenvalues --- 0.51135 0.58407 0.72899 1.05750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.96109158D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.14319 0.00000 0.85681 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00306503 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78144 0.00004 0.00005 0.00012 0.00017 2.78161 R2 2.78486 0.00002 -0.00010 0.00022 0.00012 2.78498 R3 3.05372 0.00001 0.00083 -0.00119 -0.00036 3.05336 R4 2.08511 -0.00001 -0.00032 0.00041 0.00009 2.08519 R5 2.55652 -0.00002 -0.00000 -0.00005 -0.00005 2.55647 R6 2.04636 0.00000 0.00001 -0.00000 0.00001 2.04636 R7 2.69314 0.00001 0.00001 0.00003 0.00004 2.69318 R8 2.04073 0.00001 -0.00002 0.00006 0.00004 2.04077 R9 2.70024 0.00003 0.00009 -0.00003 0.00006 2.70029 R10 2.45758 -0.00005 -0.00009 -0.00002 -0.00011 2.45747 R11 2.54810 -0.00002 -0.00003 -0.00001 -0.00004 2.54806 R12 2.04451 0.00000 -0.00000 0.00001 0.00001 2.04452 R13 2.04583 0.00000 0.00002 -0.00001 0.00001 2.04584 R14 2.74888 0.00000 0.00002 0.00001 0.00003 2.74891 R15 2.04898 -0.00000 -0.00001 0.00002 0.00000 2.04898 R16 2.05635 0.00000 -0.00001 0.00003 0.00002 2.05636 R17 2.05642 -0.00000 -0.00002 0.00002 -0.00000 2.05642 R18 2.25849 -0.00005 -0.00017 0.00019 0.00002 2.25851 R19 2.84216 0.00000 -0.00005 0.00009 0.00004 2.84220 R20 2.87936 -0.00001 -0.00006 0.00002 -0.00005 2.87931 R21 2.07197 0.00001 0.00010 -0.00012 -0.00002 2.07194 R22 2.07193 0.00002 -0.00011 0.00023 0.00012 2.07204 R23 2.06035 -0.00000 0.00003 -0.00005 -0.00002 2.06034 R24 2.06000 0.00000 -0.00001 0.00003 0.00002 2.06002 R25 2.06070 -0.00000 0.00002 -0.00003 -0.00001 2.06069 A1 2.00449 -0.00001 0.00000 -0.00011 -0.00011 2.00438 A2 1.89286 -0.00001 -0.00109 0.00147 0.00038 1.89323 A3 1.89307 -0.00000 0.00063 -0.00106 -0.00043 1.89263 A4 2.03851 0.00001 -0.00016 0.00033 0.00017 2.03868 A5 1.88535 -0.00000 0.00058 -0.00084 -0.00025 1.88509 A6 1.72447 0.00001 0.00020 0.00001 0.00021 1.72468 A7 2.14578 0.00000 -0.00001 0.00006 0.00005 2.14582 A8 2.04086 -0.00001 -0.00003 -0.00011 -0.00014 2.04072 A9 2.09612 0.00001 0.00004 0.00006 0.00009 2.09622 A10 2.07968 0.00000 0.00001 0.00000 0.00001 2.07969 A11 2.10001 0.00000 0.00000 0.00005 0.00006 2.10007 A12 2.10342 -0.00001 -0.00001 -0.00006 -0.00007 2.10334 A13 2.10927 -0.00000 -0.00008 0.00008 0.00000 2.10927 A14 2.16495 -0.00001 0.00004 -0.00008 -0.00004 2.16491 A15 2.00896 0.00001 0.00004 -0.00000 0.00004 2.00900 A16 2.09410 0.00000 0.00005 -0.00007 -0.00001 2.09408 A17 2.05724 -0.00001 -0.00011 0.00007 -0.00004 2.05720 A18 2.13176 0.00001 0.00006 -0.00000 0.00005 2.13182 A19 2.13266 0.00000 -0.00002 0.00010 0.00008 2.13274 A20 2.06685 -0.00001 0.00005 -0.00016 -0.00011 2.06674 A21 2.08335 0.00000 -0.00003 0.00005 0.00002 2.08338 A22 2.12413 0.00000 -0.00003 0.00008 0.00004 2.12418 A23 1.82601 -0.00000 0.00001 -0.00005 -0.00004 1.82598 A24 1.91601 -0.00000 0.00005 -0.00012 -0.00007 1.91594 A25 1.91479 -0.00000 -0.00010 0.00013 0.00003 1.91482 A26 1.92853 0.00000 -0.00002 0.00003 0.00001 1.92854 A27 1.92896 0.00000 0.00013 -0.00012 0.00001 1.92897 A28 1.94588 0.00000 -0.00006 0.00012 0.00005 1.94593 A29 2.04900 -0.00001 -0.00008 0.00005 -0.00003 2.04897 A30 2.04552 0.00001 -0.00035 0.00056 0.00021 2.04573 A31 2.18857 0.00000 0.00043 -0.00061 -0.00018 2.18838 A32 1.98693 -0.00001 0.00025 -0.00039 -0.00014 1.98679 A33 1.87055 0.00000 -0.00067 0.00100 0.00033 1.87088 A34 1.86838 -0.00000 0.00023 -0.00039 -0.00017 1.86821 A35 1.93922 0.00000 -0.00015 0.00030 0.00015 1.93937 A36 1.95250 0.00001 0.00027 -0.00031 -0.00004 1.95245 A37 1.83782 -0.00001 0.00005 -0.00017 -0.00012 1.83769 A38 1.94126 0.00000 0.00002 -0.00003 -0.00001 1.94125 A39 1.94093 0.00000 0.00009 -0.00014 -0.00005 1.94088 A40 1.91371 0.00001 -0.00000 0.00009 0.00009 1.91380 A41 1.88494 -0.00000 0.00007 -0.00015 -0.00009 1.88486 A42 1.89117 -0.00000 -0.00013 0.00019 0.00006 1.89122 A43 1.89035 -0.00000 -0.00004 0.00004 -0.00000 1.89035 D1 -0.02379 -0.00000 -0.00138 0.00223 0.00085 -0.02294 D2 -3.13401 -0.00000 -0.00125 0.00195 0.00069 -3.13331 D3 2.29245 0.00000 -0.00262 0.00397 0.00135 2.29380 D4 -0.81777 0.00000 -0.00249 0.00369 0.00120 -0.81657 D5 -2.13454 0.00001 -0.00260 0.00417 0.00157 -2.13297 D6 1.03843 0.00001 -0.00247 0.00389 0.00141 1.03984 D7 0.02567 0.00000 0.00122 -0.00186 -0.00064 0.02503 D8 -3.08842 0.00000 0.00110 -0.00158 -0.00048 -3.08890 D9 -2.21987 0.00001 0.00301 -0.00428 -0.00126 -2.22113 D10 0.94924 0.00001 0.00289 -0.00400 -0.00111 0.94813 D11 2.14064 -0.00001 0.00247 -0.00392 -0.00145 2.13919 D12 -0.97344 -0.00001 0.00234 -0.00364 -0.00130 -0.97474 D13 0.83390 0.00000 0.00615 -0.00880 -0.00266 0.83124 D14 -2.32195 0.00000 0.00641 -0.00915 -0.00274 -2.32469 D15 3.13197 -0.00001 0.00495 -0.00724 -0.00229 3.12968 D16 -0.02388 -0.00001 0.00521 -0.00759 -0.00237 -0.02625 D17 -1.13705 0.00000 0.00571 -0.00810 -0.00239 -1.13943 D18 1.99029 0.00000 0.00597 -0.00844 -0.00247 1.98782 D19 0.00335 -0.00000 0.00056 -0.00094 -0.00039 0.00296 D20 -3.12498 -0.00000 0.00029 -0.00055 -0.00027 -3.12524 D21 3.11261 0.00000 0.00042 -0.00066 -0.00024 3.11237 D22 -0.01572 -0.00000 0.00015 -0.00027 -0.00011 -0.01583 D23 0.01722 0.00000 0.00052 -0.00084 -0.00032 0.01690 D24 -3.12213 0.00000 0.00060 -0.00071 -0.00011 -3.12225 D25 -3.13766 0.00000 0.00078 -0.00123 -0.00044 -3.13810 D26 0.00617 0.00000 0.00087 -0.00110 -0.00023 0.00594 D27 -0.01534 0.00000 -0.00067 0.00119 0.00052 -0.01481 D28 3.11268 -0.00000 -0.00069 0.00107 0.00038 3.11306 D29 3.12421 0.00000 -0.00074 0.00107 0.00033 3.12454 D30 -0.03096 -0.00000 -0.00077 0.00095 0.00019 -0.03077 D31 -0.00841 -0.00001 0.00085 -0.00180 -0.00095 -0.00937 D32 3.13530 -0.00001 0.00092 -0.00168 -0.00075 3.13454 D33 -0.00721 -0.00000 -0.00026 0.00025 -0.00001 -0.00722 D34 3.10662 -0.00000 -0.00014 -0.00003 -0.00017 3.10646 D35 -3.13462 -0.00000 -0.00023 0.00037 0.00014 -3.13448 D36 -0.02079 -0.00000 -0.00011 0.00009 -0.00002 -0.02081 D37 -3.13972 0.00000 -0.00083 0.00171 0.00088 -3.13884 D38 -1.07010 0.00000 -0.00082 0.00166 0.00084 -1.06926 D39 1.07395 0.00000 -0.00094 0.00181 0.00088 1.07482 D40 3.11655 0.00000 -0.00409 0.00627 0.00219 3.11874 D41 -1.01501 0.00001 -0.00461 0.00714 0.00253 -1.01248 D42 0.94954 -0.00000 -0.00476 0.00722 0.00246 0.95200 D43 -0.04057 0.00000 -0.00380 0.00590 0.00210 -0.03847 D44 2.11106 0.00001 -0.00433 0.00677 0.00244 2.11350 D45 -2.20758 -0.00000 -0.00448 0.00685 0.00237 -2.20520 D46 -1.05596 0.00001 -0.00053 0.00187 0.00134 -1.05462 D47 1.04570 0.00000 -0.00037 0.00157 0.00119 1.04689 D48 3.13585 0.00000 -0.00037 0.00159 0.00122 3.13707 D49 3.11347 0.00000 0.00029 0.00061 0.00090 3.11437 D50 -1.06805 -0.00000 0.00044 0.00031 0.00075 -1.06730 D51 1.02209 0.00000 0.00045 0.00033 0.00078 1.02287 D52 1.06499 0.00000 0.00016 0.00083 0.00098 1.06597 D53 -3.11654 -0.00000 0.00031 0.00052 0.00084 -3.11570 D54 -1.02639 0.00000 0.00031 0.00055 0.00086 -1.02553 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010329 0.001800 NO RMS Displacement 0.003064 0.001200 NO Predicted change in Energy=-3.412537D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021154 0.015091 -0.005037 2 6 0 -0.009670 -0.019129 1.466487 3 6 0 1.131210 -0.022026 2.193482 4 6 0 2.385393 0.012925 1.517528 5 6 0 2.447708 0.071407 0.091152 6 6 0 1.310518 0.076889 -0.633337 7 1 0 1.368308 0.154498 -1.711616 8 1 0 3.424719 0.123308 -0.370681 9 8 0 3.537767 -0.007443 2.119820 10 6 0 3.641742 -0.057553 3.569892 11 1 0 4.707779 -0.061081 3.767891 12 1 0 3.176643 0.825713 4.003093 13 1 0 3.182065 -0.972065 3.939438 14 1 0 1.090491 -0.062953 3.271867 15 1 0 -0.970404 -0.072739 1.963237 16 6 0 -1.024829 -1.134398 -0.536089 17 8 0 -2.103106 -1.202026 -0.025080 18 6 0 -0.530532 -2.019444 -1.647151 19 6 0 -1.524986 -3.095087 -2.066208 20 1 0 -1.759920 -3.760738 -1.235286 21 1 0 -2.457608 -2.654121 -2.418518 22 1 0 -1.101104 -3.691455 -2.874786 23 1 0 -0.274455 -1.367885 -2.490979 24 1 0 0.421503 -2.450424 -1.315263 25 1 0 -0.592709 0.901592 -0.329096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471967 0.000000 3 C 2.482501 1.352826 0.000000 4 C 2.847750 2.395821 1.425171 0.000000 5 C 2.471377 2.817526 2.482276 1.428934 0.000000 6 C 1.473747 2.482212 2.834227 2.405341 1.348375 7 H 2.205096 3.468329 3.916269 3.388491 2.102850 8 H 3.466907 3.897499 3.443289 2.158174 1.081911 9 O 4.145050 3.607116 2.407728 1.300437 2.304330 10 C 5.118809 4.214095 2.863309 2.407401 3.680215 11 H 6.050091 5.249052 3.907958 3.234670 4.317857 12 H 5.191158 4.159413 2.859571 2.732167 4.050137 13 H 5.176290 4.148584 2.856036 2.733229 4.054309 14 H 3.461206 2.114633 1.079929 2.181796 3.460786 15 H 2.186983 1.082887 2.114797 3.386350 3.899868 16 C 1.615767 2.506927 3.651909 4.142862 3.729063 17 O 2.411701 2.829575 4.095756 4.899221 4.727056 18 C 2.663707 3.737285 4.636974 4.759026 4.032775 19 C 4.022828 4.923173 5.885919 6.147680 5.519347 20 H 4.335170 4.935847 5.838926 6.245169 5.843707 21 H 4.345790 5.294228 6.409219 6.786770 6.147282 22 H 4.810430 5.789979 6.643439 6.720901 5.962381 23 H 2.855992 4.189366 5.072613 5.004953 4.018598 24 H 2.826907 3.719575 4.325748 4.236703 3.527484 25 H 1.103437 2.100423 3.191922 3.615085 3.179615 6 7 8 9 10 6 C 0.000000 7 H 1.082611 0.000000 8 H 2.130959 2.455179 0.000000 9 O 3.542262 4.405982 2.496492 0.000000 10 C 4.808307 5.753937 3.950687 1.454659 0.000000 11 H 5.561585 6.420556 4.336822 2.021867 1.084275 12 H 5.053676 6.031459 4.436757 2.090760 1.088181 13 H 5.051066 6.040966 4.453746 2.089984 1.088209 14 H 3.913896 4.995955 4.330296 2.705448 2.568604 15 H 3.459363 4.361852 4.980232 4.511361 4.884000 16 C 2.632588 2.961455 4.626841 5.398255 6.308372 17 O 3.695732 4.090877 5.694980 6.151997 6.872912 18 C 2.968484 2.887173 4.675978 5.898243 6.962358 19 C 4.489391 4.365396 6.142675 7.258639 8.227230 20 H 4.951496 5.034061 6.535582 7.308176 8.122886 21 H 4.984382 4.798509 6.819789 7.971570 8.933381 22 H 5.004042 4.716176 6.426977 7.748365 8.788271 23 H 2.837313 2.371439 4.516991 6.135413 7.334012 24 H 2.764540 2.799849 4.066403 5.242046 6.321432 25 H 2.096418 2.512986 4.092332 4.887163 5.835464 11 12 13 14 15 11 H 0.000000 12 H 1.784965 0.000000 13 H 1.785252 1.798913 0.000000 14 H 3.651139 2.382530 2.376303 0.000000 15 H 5.958077 4.708102 4.685846 2.441290 0.000000 16 C 7.248383 6.488341 6.144482 4.485878 2.716011 17 O 7.878867 6.943605 6.610849 4.729314 2.551805 18 C 7.784457 7.332347 6.788988 5.536453 4.125294 19 C 9.060313 8.620580 7.920312 6.673050 5.067404 20 H 8.974986 8.534975 7.679693 6.489444 4.945222 21 H 9.815207 9.224485 8.663650 7.189133 5.298593 22 H 9.541903 9.274112 8.495544 7.466623 6.043067 23 H 8.105791 7.674302 7.311256 6.064348 4.690606 24 H 7.065379 6.827062 6.117036 5.214338 4.282447 25 H 6.768103 5.742964 5.998324 4.090286 2.519278 16 17 18 19 20 16 C 0.000000 17 O 1.195151 0.000000 18 C 1.504026 2.402556 0.000000 19 C 2.536873 2.843257 1.523665 0.000000 20 H 2.815475 2.851207 2.170975 1.090283 0.000000 21 H 2.811753 2.821843 2.170586 1.090118 1.763917 22 H 3.466102 3.914344 2.151340 1.090472 1.768275 23 H 2.106934 3.074432 1.096426 2.174278 3.083685 24 H 2.104974 3.097858 1.096479 2.183651 2.545963 25 H 2.091609 2.607477 3.205243 4.456472 4.890898 21 22 23 24 25 21 H 0.000000 22 H 1.767582 0.000000 23 H 2.534919 2.495924 0.000000 24 H 3.089976 2.508108 1.743146 0.000000 25 H 4.526216 5.275897 3.150484 3.638291 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 -0.647805 0.275878 -0.926727 2 6 0 0.262686 1.312852 -0.414500 3 6 0 1.522951 1.046473 -0.001086 4 6 0 2.005087 -0.293287 -0.061918 5 6 0 1.183084 -1.345508 -0.570831 6 6 0 -0.072146 -1.079526 -0.985279 7 1 0 -0.674856 -1.877764 -1.399532 8 1 0 1.607072 -2.339656 -0.620195 9 8 0 3.190267 -0.658886 0.329003 10 6 0 4.147805 0.297029 0.863213 11 1 0 5.026264 -0.295265 1.093754 12 1 0 4.380412 1.045908 0.108751 13 1 0 3.746841 0.752337 1.766608 14 1 0 2.150042 1.838035 0.381577 15 1 0 -0.128636 2.320480 -0.349701 16 6 0 -2.072265 0.430974 -0.180027 17 8 0 -2.542829 1.527691 -0.115464 18 6 0 -2.705646 -0.821689 0.360118 19 6 0 -4.029461 -0.583016 1.075733 20 1 0 -3.901651 0.080655 1.931258 21 1 0 -4.763556 -0.133040 0.407165 22 1 0 -4.428994 -1.532270 1.434087 23 1 0 -2.831149 -1.511019 -0.483222 24 1 0 -1.967130 -1.298221 1.015693 25 1 0 -0.959894 0.558303 -1.946731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1992282 0.4526980 0.4208740 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 677.8231174189 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-13362/556606/Gau-16412.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000668 0.000060 0.000104 Ang= 0.08 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 6.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 5.58D-15 for 1598 254. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1862 1277. Error on total polarization charges = 0.01628 SCF Done: E(RB3LYP) = -539.277624746 A.U. after 9 cycles NFock= 9 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 0.000002896 0.000008416 -0.000018614 2 6 0.000005527 -0.000005638 0.000017015 3 6 -0.000022795 0.000007968 -0.000004706 4 6 0.000019613 -0.000021906 0.000009466 5 6 -0.000011144 0.000017722 -0.000012830 6 6 0.000001275 0.000001046 0.000006425 7 1 -0.000002965 -0.000000486 0.000001787 8 1 -0.000003385 0.000006027 0.000000934 9 8 -0.000018745 0.000007973 -0.000013428 10 6 0.000005486 0.000011791 0.000010593 11 1 -0.000002776 0.000012241 -0.000000775 12 1 -0.000003163 0.000004957 -0.000001791 13 1 0.000003485 0.000010825 -0.000003369 14 1 -0.000001312 0.000002441 -0.000004869 15 1 -0.000000868 -0.000006787 -0.000002380 16 6 -0.000013731 -0.000009755 0.000006050 17 8 0.000009139 -0.000006756 -0.000000825 18 6 0.000008793 -0.000008924 0.000004109 19 6 0.000011530 -0.000002581 0.000002848 20 1 0.000006211 -0.000007798 0.000002618 21 1 0.000003466 -0.000008413 -0.000001984 22 1 0.000006186 -0.000007749 0.000002402 23 1 -0.000001398 0.000000957 0.000001623 24 1 0.000001120 0.000001585 -0.000003477 25 1 -0.000002446 -0.000007156 0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022795 RMS 0.000008563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015898 RMS 0.000003855 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 3.49D-07 DEPred=-3.41D-08 R=-1.02D+01 Trust test=-1.02D+01 RLast= 1.01D-02 DXMaxT set to 5.30D-02 ITU= -1 -1 -1 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00049 0.00292 0.00431 0.00529 0.00958 Eigenvalues --- 0.01703 0.01790 0.01950 0.02031 0.02259 Eigenvalues --- 0.02314 0.02596 0.02704 0.02943 0.03862 Eigenvalues --- 0.04057 0.04731 0.05349 0.05553 0.05706 Eigenvalues --- 0.07030 0.09826 0.10207 0.10757 0.13061 Eigenvalues --- 0.14018 0.15524 0.15974 0.15984 0.16001 Eigenvalues --- 0.16007 0.16021 0.16023 0.16059 0.16106 Eigenvalues --- 0.16260 0.18217 0.20615 0.21753 0.22052 Eigenvalues --- 0.23426 0.24915 0.25253 0.26597 0.29069 Eigenvalues --- 0.30096 0.32426 0.33191 0.33584 0.33848 Eigenvalues --- 0.34176 0.34778 0.34822 0.34850 0.34919 Eigenvalues --- 0.35128 0.35430 0.35508 0.35691 0.35710 Eigenvalues --- 0.36004 0.36924 0.38000 0.39356 0.41534 Eigenvalues --- 0.51198 0.59814 0.70677 1.03110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.21396020D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 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 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00040 0.00000 0.19548 0.80413 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00958012 RMS(Int)= 0.00001548 Iteration 2 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78161 0.00001 -0.00013 0.00000 -0.00013 2.78149 R2 2.78498 -0.00000 -0.00023 0.00000 -0.00023 2.78475 R3 3.05336 -0.00000 0.00122 0.00000 0.00122 3.05457 R4 2.08519 -0.00000 -0.00041 0.00000 -0.00041 2.08478 R5 2.55647 -0.00001 0.00005 0.00000 0.00005 2.55652 R6 2.04636 -0.00000 0.00000 0.00000 0.00000 2.04636 R7 2.69318 0.00001 -0.00004 0.00000 -0.00004 2.69314 R8 2.04077 -0.00000 -0.00006 0.00000 -0.00006 2.04071 R9 2.70029 0.00001 0.00003 0.00000 0.00003 2.70033 R10 2.45747 -0.00001 0.00003 0.00000 0.00003 2.45749 R11 2.54806 -0.00001 0.00001 0.00000 0.00001 2.54807 R12 2.04452 -0.00000 -0.00002 0.00000 -0.00002 2.04450 R13 2.04584 -0.00000 0.00000 0.00000 0.00000 2.04584 R14 2.74891 0.00001 -0.00001 0.00000 -0.00001 2.74889 R15 2.04898 -0.00000 -0.00002 0.00000 -0.00002 2.04896 R16 2.05636 -0.00000 -0.00003 0.00000 -0.00003 2.05633 R17 2.05642 -0.00000 -0.00002 0.00000 -0.00002 2.05640 R18 2.25851 -0.00001 -0.00019 0.00000 -0.00019 2.25832 R19 2.84220 -0.00000 -0.00009 0.00000 -0.00009 2.84211 R20 2.87931 -0.00000 -0.00001 0.00000 -0.00001 2.87930 R21 2.07194 0.00000 0.00012 0.00000 0.00012 2.07207 R22 2.07204 -0.00000 -0.00024 0.00000 -0.00024 2.07181 R23 2.06034 0.00000 0.00005 0.00000 0.00005 2.06039 R24 2.06002 0.00000 -0.00003 0.00000 -0.00003 2.05999 R25 2.06069 -0.00000 0.00003 0.00000 0.00003 2.06072 A1 2.00438 0.00000 0.00012 0.00000 0.00012 2.00450 A2 1.89323 -0.00001 -0.00150 0.00000 -0.00150 1.89173 A3 1.89263 -0.00000 0.00109 0.00000 0.00109 1.89373 A4 2.03868 0.00000 -0.00034 0.00000 -0.00034 2.03835 A5 1.88509 0.00000 0.00085 0.00000 0.00085 1.88595 A6 1.72468 0.00000 -0.00003 0.00000 -0.00003 1.72465 A7 2.14582 -0.00000 -0.00006 0.00000 -0.00006 2.14576 A8 2.04072 -0.00000 0.00012 0.00000 0.00012 2.04084 A9 2.09622 0.00000 -0.00007 0.00000 -0.00007 2.09615 A10 2.07969 0.00000 -0.00001 0.00000 -0.00001 2.07969 A11 2.10007 -0.00000 -0.00005 0.00000 -0.00005 2.10001 A12 2.10334 -0.00000 0.00007 0.00000 0.00007 2.10341 A13 2.10927 -0.00000 -0.00008 0.00000 -0.00008 2.10920 A14 2.16491 0.00001 0.00007 0.00000 0.00007 2.16498 A15 2.00900 -0.00001 0.00001 0.00000 0.00001 2.00901 A16 2.09408 0.00000 0.00007 0.00000 0.00007 2.09415 A17 2.05720 -0.00000 -0.00007 0.00000 -0.00007 2.05713 A18 2.13182 0.00000 0.00000 0.00000 0.00000 2.13182 A19 2.13274 0.00000 -0.00011 0.00000 -0.00011 2.13264 A20 2.06674 0.00000 0.00017 0.00000 0.00017 2.06691 A21 2.08338 -0.00000 -0.00005 0.00000 -0.00005 2.08332 A22 2.12418 0.00002 -0.00009 0.00000 -0.00009 2.12408 A23 1.82598 0.00000 0.00004 0.00000 0.00004 1.82602 A24 1.91594 -0.00000 0.00012 0.00000 0.00012 1.91606 A25 1.91482 -0.00000 -0.00013 0.00000 -0.00013 1.91469 A26 1.92854 -0.00000 -0.00003 0.00000 -0.00003 1.92852 A27 1.92897 0.00000 0.00012 0.00000 0.00012 1.92909 A28 1.94593 0.00000 -0.00012 0.00000 -0.00012 1.94581 A29 2.04897 0.00000 -0.00005 0.00000 -0.00005 2.04892 A30 2.04573 -0.00001 -0.00057 0.00000 -0.00057 2.04516 A31 2.18838 0.00001 0.00062 0.00000 0.00062 2.18901 A32 1.98679 -0.00000 0.00040 0.00000 0.00040 1.98718 A33 1.87088 -0.00000 -0.00104 0.00000 -0.00104 1.86985 A34 1.86821 0.00000 0.00041 0.00000 0.00041 1.86862 A35 1.93937 0.00000 -0.00032 0.00000 -0.00032 1.93905 A36 1.95245 0.00000 0.00032 0.00000 0.00032 1.95277 A37 1.83769 -0.00000 0.00019 0.00000 0.00019 1.83788 A38 1.94125 0.00000 0.00002 0.00000 0.00002 1.94128 A39 1.94088 -0.00000 0.00014 0.00000 0.00014 1.94102 A40 1.91380 0.00000 -0.00009 0.00000 -0.00009 1.91370 A41 1.88486 0.00000 0.00016 0.00000 0.00016 1.88502 A42 1.89122 -0.00000 -0.00020 0.00000 -0.00020 1.89103 A43 1.89035 -0.00000 -0.00004 0.00000 -0.00004 1.89030 D1 -0.02294 0.00000 -0.00227 0.00000 -0.00227 -0.02521 D2 -3.13331 0.00000 -0.00199 0.00000 -0.00199 -3.13530 D3 2.29380 0.00000 -0.00404 0.00000 -0.00404 2.28976 D4 -0.81657 0.00000 -0.00376 0.00000 -0.00376 -0.82033 D5 -2.13297 -0.00000 -0.00426 0.00000 -0.00426 -2.13723 D6 1.03984 -0.00000 -0.00398 0.00000 -0.00398 1.03587 D7 0.02503 -0.00000 0.00189 0.00000 0.00189 0.02692 D8 -3.08890 -0.00000 0.00161 0.00000 0.00161 -3.08729 D9 -2.22113 0.00000 0.00434 0.00000 0.00434 -2.21678 D10 0.94813 0.00000 0.00407 0.00000 0.00407 0.95220 D11 2.13919 -0.00000 0.00400 0.00000 0.00400 2.14319 D12 -0.97474 -0.00000 0.00372 0.00000 0.00372 -0.97102 D13 0.83124 -0.00000 0.00901 0.00000 0.00901 0.84025 D14 -2.32469 -0.00000 0.00935 0.00000 0.00935 -2.31534 D15 3.12968 -0.00000 0.00743 0.00000 0.00743 3.13711 D16 -0.02625 -0.00000 0.00777 0.00000 0.00777 -0.01848 D17 -1.13943 0.00000 0.00829 0.00000 0.00829 -1.13114 D18 1.98782 0.00000 0.00863 0.00000 0.00863 1.99645 D19 0.00296 -0.00000 0.00098 0.00000 0.00098 0.00394 D20 -3.12524 -0.00000 0.00057 0.00000 0.00057 -3.12467 D21 3.11237 -0.00000 0.00069 0.00000 0.00069 3.11306 D22 -0.01583 -0.00000 0.00029 0.00000 0.00029 -0.01555 D23 0.01690 0.00000 0.00083 0.00000 0.00083 0.01773 D24 -3.12225 -0.00000 0.00074 0.00000 0.00074 -3.12151 D25 -3.13810 0.00000 0.00123 0.00000 0.00123 -3.13687 D26 0.00594 -0.00001 0.00114 0.00000 0.00114 0.00708 D27 -0.01481 -0.00000 -0.00119 0.00000 -0.00119 -0.01601 D28 3.11306 -0.00000 -0.00108 0.00000 -0.00108 3.11198 D29 3.12454 0.00000 -0.00111 0.00000 -0.00111 3.12343 D30 -0.03077 0.00001 -0.00099 0.00000 -0.00099 -0.03177 D31 -0.00937 -0.00000 0.00184 0.00000 0.00184 -0.00753 D32 3.13454 -0.00001 0.00175 0.00000 0.00175 3.13630 D33 -0.00722 0.00000 -0.00026 0.00000 -0.00026 -0.00747 D34 3.10646 0.00000 0.00003 0.00000 0.00003 3.10648 D35 -3.13448 0.00000 -0.00038 0.00000 -0.00038 -3.13486 D36 -0.02081 0.00000 -0.00010 0.00000 -0.00010 -0.02091 D37 -3.13884 0.00000 -0.00178 0.00000 -0.00178 -3.14062 D38 -1.06926 0.00000 -0.00172 0.00000 -0.00172 -1.07099 D39 1.07482 0.00000 -0.00188 0.00000 -0.00188 1.07294 D40 3.11874 -0.00000 -0.00645 0.00000 -0.00645 3.11229 D41 -1.01248 -0.00000 -0.00735 0.00000 -0.00735 -1.01983 D42 0.95200 -0.00000 -0.00743 0.00000 -0.00743 0.94458 D43 -0.03847 -0.00000 -0.00609 0.00000 -0.00609 -0.04455 D44 2.11350 0.00000 -0.00699 0.00000 -0.00699 2.10651 D45 -2.20520 -0.00000 -0.00706 0.00000 -0.00706 -2.21227 D46 -1.05462 0.00000 -0.00196 0.00000 -0.00196 -1.05658 D47 1.04689 0.00000 -0.00164 0.00000 -0.00164 1.04525 D48 3.13707 0.00000 -0.00167 0.00000 -0.00167 3.13540 D49 3.11437 0.00000 -0.00065 0.00000 -0.00065 3.11372 D50 -1.06730 0.00000 -0.00034 0.00000 -0.00034 -1.06764 D51 1.02287 0.00000 -0.00036 0.00000 -0.00036 1.02251 D52 1.06597 0.00000 -0.00088 0.00000 -0.00088 1.06509 D53 -3.11570 0.00000 -0.00056 0.00000 -0.00056 -3.11627 D54 -1.02553 0.00000 -0.00059 0.00000 -0.00059 -1.02612 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.030913 0.001800 NO RMS Displacement 0.009587 0.001200 NO Predicted change in Energy=-3.465622D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023881 0.023509 -0.007460 2 6 0 -0.012229 -0.013493 1.463928 3 6 0 1.128834 -0.020759 2.190656 4 6 0 2.382908 0.013365 1.514500 5 6 0 2.444893 0.076578 0.088295 6 6 0 1.307550 0.085999 -0.635920 7 1 0 1.365266 0.167149 -1.713944 8 1 0 3.421865 0.128642 -0.373579 9 8 0 3.535437 -0.011852 2.116342 10 6 0 3.639625 -0.069344 3.566118 11 1 0 4.705679 -0.077439 3.763844 12 1 0 3.177622 0.813295 4.003842 13 1 0 3.176833 -0.984056 3.931226 14 1 0 1.088215 -0.064132 3.268917 15 1 0 -0.972944 -0.065769 1.960858 16 6 0 -1.026865 -1.127470 -0.538546 17 8 0 -2.107864 -1.190948 -0.033013 18 6 0 -0.527088 -2.018455 -1.642322 19 6 0 -1.516472 -3.100663 -2.056422 20 1 0 -1.749417 -3.762749 -1.222064 21 1 0 -2.450541 -2.665808 -2.412417 22 1 0 -1.088989 -3.699795 -2.861073 23 1 0 -0.272638 -1.371021 -2.489893 24 1 0 0.426150 -2.443161 -1.306242 25 1 0 -0.596582 0.909234 -0.330873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471899 0.000000 3 C 2.482424 1.352853 0.000000 4 C 2.847648 2.395821 1.425151 0.000000 5 C 2.471200 2.817432 2.482219 1.428951 0.000000 6 C 1.473627 2.482151 2.834232 2.405406 1.348378 7 H 2.205096 3.468284 3.916263 3.388525 2.102823 8 H 3.466737 3.897388 3.443199 2.158140 1.081903 9 O 4.144940 3.607156 2.407766 1.300450 2.304361 10 C 5.118629 4.214067 2.863273 2.407346 3.680208 11 H 6.049931 5.249034 3.907935 3.234665 4.317932 12 H 5.192680 4.160516 2.860214 2.732816 4.051068 13 H 5.174264 4.147248 2.855140 2.732348 4.053246 14 H 3.461082 2.114599 1.079897 2.181792 3.460742 15 H 2.186999 1.082888 2.114782 3.386332 3.899790 16 C 1.616410 2.506059 3.649711 4.140417 3.727702 17 O 2.412166 2.831770 4.097592 4.900225 4.727466 18 C 2.663758 3.732792 4.628670 4.749937 4.027018 19 C 4.023248 4.917949 5.875468 6.136271 5.512448 20 H 4.334569 4.928417 5.825245 6.230885 5.835213 21 H 4.347979 5.292087 6.402850 6.779445 6.143249 22 H 4.810463 5.783931 6.631290 6.707254 5.953829 23 H 2.858158 4.188483 5.069011 5.000361 4.015915 24 H 2.823796 3.710701 4.311623 4.221376 3.516980 25 H 1.103218 2.101001 3.193753 3.617367 3.181129 6 7 8 9 10 6 C 0.000000 7 H 1.082614 0.000000 8 H 2.130955 2.455130 0.000000 9 O 3.542315 4.405993 2.496466 0.000000 10 C 4.808308 5.753929 3.950675 1.454652 0.000000 11 H 5.561646 6.420619 4.336925 2.021888 1.084265 12 H 5.055049 6.032845 4.437367 2.090827 1.088164 13 H 5.049560 6.039453 4.453032 2.089876 1.088199 14 H 3.913873 4.995914 4.330227 2.705561 2.568667 15 H 3.459326 4.361839 4.980135 4.511383 4.883919 16 C 2.632771 2.963087 4.625606 5.395148 6.304286 17 O 3.695828 4.090548 5.695192 6.152791 6.873527 18 C 2.967738 2.891885 4.670543 5.887114 6.948984 19 C 4.488623 4.370388 6.135759 7.243928 8.208970 20 H 4.949896 5.038580 6.527251 7.289984 8.099982 21 H 4.985141 4.803528 6.815494 7.961474 8.920461 22 H 5.002693 4.721495 6.418127 7.730517 8.766342 23 H 2.838506 2.377139 4.514103 6.129125 7.326352 24 H 2.760951 2.803904 4.056888 5.224271 6.300899 25 H 2.096780 2.512453 4.093784 4.889871 5.838630 11 12 13 14 15 11 H 0.000000 12 H 1.784927 0.000000 13 H 1.785312 1.798817 0.000000 14 H 3.651188 2.382355 2.376392 0.000000 15 H 5.957991 4.708900 4.684683 2.441188 0.000000 16 C 7.243975 6.486722 6.137630 4.483417 2.716088 17 O 7.879111 6.946190 6.609540 4.731530 2.555307 18 C 7.770201 7.322763 6.771518 5.527102 4.122460 19 C 9.040494 8.606996 7.896776 6.660642 5.064044 20 H 8.950366 8.516219 7.651502 6.473086 4.939794 21 H 9.800884 9.216765 8.645082 7.181161 5.298021 22 H 9.517834 9.257376 8.468046 7.452184 6.039091 23 H 8.097297 7.670992 7.299271 6.060014 4.690767 24 H 7.043918 6.809706 6.093137 5.199057 4.275909 25 H 6.771573 5.748354 5.999058 4.092001 2.518792 16 17 18 19 20 16 C 0.000000 17 O 1.195053 0.000000 18 C 1.503979 2.402809 0.000000 19 C 2.537155 2.844458 1.523658 0.000000 20 H 2.816731 2.855956 2.171006 1.090310 0.000000 21 H 2.811535 2.820319 2.170664 1.090099 1.764028 22 H 3.466244 3.915398 2.151276 1.090488 1.768185 23 H 2.106165 3.071927 1.096491 2.174093 3.083606 24 H 2.105149 3.100061 1.096352 2.183771 2.545877 25 H 2.091994 2.604508 3.208752 4.461277 4.893943 21 22 23 24 25 21 H 0.000000 22 H 1.767554 0.000000 23 H 2.534903 2.495473 0.000000 24 H 3.090072 2.508440 1.743220 0.000000 25 H 4.533312 5.280864 3.156877 3.638115 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 -0.648402 0.281362 -0.931721 2 6 0 0.260881 1.315828 -0.412520 3 6 0 1.520182 1.047369 0.002571 4 6 0 2.002740 -0.291915 -0.064599 5 6 0 1.182509 -1.341171 -0.582464 6 6 0 -0.071874 -1.073176 -0.998186 7 1 0 -0.673074 -1.869050 -1.419134 8 1 0 1.607161 -2.334741 -0.637264 9 8 0 3.186715 -0.659715 0.327951 10 6 0 4.141527 0.292825 0.872941 11 1 0 5.018917 -0.300828 1.104010 12 1 0 4.377794 1.046601 0.124542 13 1 0 3.735938 0.742321 1.777169 14 1 0 2.146206 1.836970 0.390902 15 1 0 -0.130533 2.323147 -0.343596 16 6 0 -2.072392 0.431035 -0.181633 17 8 0 -2.547636 1.525641 -0.117334 18 6 0 -2.698006 -0.824157 0.361554 19 6 0 -4.016909 -0.590855 1.087913 20 1 0 -3.884149 0.070240 1.944711 21 1 0 -4.757205 -0.140584 0.426448 22 1 0 -4.411402 -1.542228 1.446282 23 1 0 -2.828551 -1.511516 -0.482713 24 1 0 -1.953087 -1.300365 1.009867 25 1 0 -0.962186 0.569754 -1.949297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1875953 0.4534310 0.4220220 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 677.9294639586 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-13362/556606/Gau-16412.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001980 -0.000186 -0.000342 Ang= -0.23 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 5.11D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1372 837. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 1899 1848. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -539.277625425 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 -0.000069723 -0.000035826 -0.000015997 2 6 0.000012755 0.000016801 0.000018496 3 6 0.000004710 0.000004399 -0.000007267 4 6 0.000009364 0.000005566 0.000006981 5 6 -0.000001590 0.000003493 -0.000009979 6 6 0.000027499 0.000008006 0.000006624 7 1 -0.000006415 -0.000001012 -0.000006583 8 1 0.000003257 0.000003125 0.000000612 9 8 -0.000010310 -0.000010347 0.000002908 10 6 -0.000004057 0.000018168 -0.000005170 11 1 0.000001526 0.000009152 0.000000072 12 1 -0.000004287 0.000009253 0.000002342 13 1 -0.000001028 -0.000002920 0.000001750 14 1 0.000000732 0.000003848 0.000007932 15 1 -0.000008578 -0.000008547 -0.000004091 16 6 0.000014954 0.000003731 0.000005965 17 8 0.000015035 -0.000011032 0.000004831 18 6 -0.000052065 0.000010009 -0.000034443 19 6 0.000006295 -0.000007388 0.000004774 20 1 -0.000000010 0.000001309 -0.000000958 21 1 0.000001905 -0.000007239 0.000002724 22 1 0.000005577 -0.000002925 0.000002546 23 1 0.000023794 -0.000014754 0.000001723 24 1 0.000024670 -0.000008155 0.000011816 25 1 0.000005988 0.000013285 0.000002391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069723 RMS 0.000014728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026831 RMS 0.000007125 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.79D-07 DEPred=-3.47D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 3.01D-02 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 -1 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00060 0.00238 0.00427 0.00495 0.00943 Eigenvalues --- 0.01698 0.01791 0.01950 0.02018 0.02249 Eigenvalues --- 0.02313 0.02589 0.02685 0.02983 0.03737 Eigenvalues --- 0.03989 0.04752 0.05300 0.05553 0.05708 Eigenvalues --- 0.06987 0.09822 0.10196 0.10745 0.12897 Eigenvalues --- 0.14142 0.15270 0.15974 0.15986 0.16002 Eigenvalues --- 0.16007 0.16020 0.16030 0.16069 0.16132 Eigenvalues --- 0.16300 0.17866 0.20623 0.21759 0.22061 Eigenvalues --- 0.23412 0.24891 0.25444 0.26940 0.29302 Eigenvalues --- 0.30040 0.32480 0.33066 0.33674 0.33848 Eigenvalues --- 0.34191 0.34778 0.34821 0.34853 0.34918 Eigenvalues --- 0.35133 0.35431 0.35496 0.35694 0.35757 Eigenvalues --- 0.35993 0.37495 0.37859 0.38877 0.41597 Eigenvalues --- 0.51226 0.60016 0.67455 1.03302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.92206427D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15033 1.50627 -0.65661 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01017569 RMS(Int)= 0.00001733 Iteration 2 RMS(Cart)= 0.00004042 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78149 0.00002 0.00022 -0.00004 0.00018 2.78166 R2 2.78475 0.00003 0.00027 -0.00005 0.00023 2.78498 R3 3.05457 -0.00001 -0.00127 0.00006 -0.00122 3.05336 R4 2.08478 0.00001 0.00041 -0.00000 0.00040 2.08518 R5 2.55652 0.00001 -0.00008 -0.00001 -0.00009 2.55644 R6 2.04636 0.00001 0.00000 -0.00001 -0.00000 2.04636 R7 2.69314 -0.00000 0.00006 0.00001 0.00007 2.69322 R8 2.04071 0.00001 0.00007 -0.00002 0.00005 2.04076 R9 2.70033 0.00001 0.00001 -0.00001 -0.00000 2.70033 R10 2.45749 -0.00001 -0.00009 0.00003 -0.00007 2.45743 R11 2.54807 0.00000 -0.00003 0.00000 -0.00003 2.54804 R12 2.04450 0.00000 0.00002 -0.00001 0.00001 2.04452 R13 2.04584 0.00001 0.00000 -0.00001 -0.00001 2.04584 R14 2.74889 -0.00000 0.00003 0.00002 0.00005 2.74894 R15 2.04896 0.00000 0.00002 -0.00000 0.00001 2.04898 R16 2.05633 0.00000 0.00004 -0.00001 0.00003 2.05636 R17 2.05640 0.00001 0.00002 -0.00001 0.00000 2.05640 R18 2.25832 -0.00001 0.00017 -0.00000 0.00017 2.25849 R19 2.84211 0.00001 0.00010 -0.00001 0.00009 2.84220 R20 2.87930 -0.00000 -0.00002 0.00001 -0.00001 2.87928 R21 2.07207 -0.00000 -0.00012 -0.00000 -0.00012 2.07194 R22 2.07181 0.00003 0.00028 -0.00003 0.00025 2.07205 R23 2.06039 -0.00000 -0.00005 0.00001 -0.00005 2.06034 R24 2.05999 -0.00000 0.00004 0.00000 0.00005 2.06004 R25 2.06072 -0.00000 -0.00003 -0.00000 -0.00003 2.06069 A1 2.00450 -0.00001 -0.00018 0.00003 -0.00015 2.00436 A2 1.89173 0.00002 0.00152 -0.00004 0.00148 1.89322 A3 1.89373 -0.00000 -0.00121 0.00007 -0.00115 1.89258 A4 2.03835 -0.00000 0.00040 -0.00003 0.00037 2.03872 A5 1.88595 -0.00000 -0.00089 0.00004 -0.00085 1.88510 A6 1.72465 0.00000 0.00016 -0.00008 0.00008 1.72474 A7 2.14576 0.00000 0.00008 -0.00001 0.00007 2.14583 A8 2.04084 -0.00001 -0.00019 0.00003 -0.00016 2.04068 A9 2.09615 0.00000 0.00012 -0.00002 0.00010 2.09625 A10 2.07969 0.00000 0.00002 0.00000 0.00002 2.07971 A11 2.10001 0.00000 0.00008 -0.00002 0.00006 2.10008 A12 2.10341 -0.00000 -0.00010 0.00002 -0.00009 2.10332 A13 2.10920 0.00000 0.00007 -0.00002 0.00005 2.10925 A14 2.16498 -0.00001 -0.00009 0.00005 -0.00003 2.16495 A15 2.00901 0.00001 0.00002 -0.00003 -0.00002 2.00899 A16 2.09415 -0.00000 -0.00007 0.00001 -0.00006 2.09409 A17 2.05713 -0.00000 0.00003 0.00001 0.00004 2.05717 A18 2.13182 0.00000 0.00004 -0.00002 0.00002 2.13184 A19 2.13264 0.00001 0.00014 -0.00002 0.00013 2.13276 A20 2.06691 -0.00001 -0.00021 0.00003 -0.00019 2.06672 A21 2.08332 0.00000 0.00006 -0.00001 0.00005 2.08338 A22 2.12408 0.00000 0.00010 0.00007 0.00018 2.12426 A23 1.82602 -0.00000 -0.00006 0.00002 -0.00004 1.82598 A24 1.91606 0.00000 -0.00015 0.00001 -0.00014 1.91592 A25 1.91469 -0.00000 0.00013 -0.00000 0.00013 1.91482 A26 1.92852 -0.00000 0.00003 -0.00000 0.00003 1.92855 A27 1.92909 -0.00000 -0.00010 -0.00002 -0.00012 1.92898 A28 1.94581 0.00000 0.00014 -0.00001 0.00013 1.94594 A29 2.04892 -0.00001 0.00002 0.00002 0.00004 2.04897 A30 2.04516 0.00003 0.00062 -0.00006 0.00056 2.04572 A31 2.18901 -0.00001 -0.00065 0.00004 -0.00061 2.18840 A32 1.98718 -0.00001 -0.00043 -0.00000 -0.00043 1.98675 A33 1.86985 0.00001 0.00110 -0.00003 0.00106 1.87091 A34 1.86862 -0.00001 -0.00046 0.00002 -0.00044 1.86819 A35 1.93905 0.00000 0.00037 -0.00000 0.00037 1.93942 A36 1.95277 0.00001 -0.00030 -0.00001 -0.00031 1.95246 A37 1.83788 -0.00001 -0.00024 0.00003 -0.00021 1.83767 A38 1.94128 0.00000 -0.00003 0.00000 -0.00002 1.94125 A39 1.94102 0.00000 -0.00015 0.00000 -0.00014 1.94088 A40 1.91370 -0.00000 0.00014 -0.00001 0.00013 1.91383 A41 1.88502 -0.00000 -0.00020 0.00002 -0.00018 1.88484 A42 1.89103 0.00000 0.00020 -0.00001 0.00019 1.89122 A43 1.89030 0.00000 0.00003 -0.00000 0.00003 1.89033 D1 -0.02521 -0.00000 0.00248 -0.00008 0.00240 -0.02281 D2 -3.13530 -0.00000 0.00215 -0.00004 0.00211 -3.13319 D3 2.28976 -0.00000 0.00432 -0.00013 0.00419 2.29395 D4 -0.82033 0.00000 0.00398 -0.00009 0.00389 -0.81644 D5 -2.13723 0.00001 0.00464 -0.00021 0.00444 -2.13279 D6 1.03587 0.00001 0.00431 -0.00017 0.00414 1.04001 D7 0.02692 0.00001 -0.00202 0.00007 -0.00195 0.02497 D8 -3.08729 0.00001 -0.00168 0.00002 -0.00166 -3.08895 D9 -2.21678 -0.00000 -0.00452 0.00013 -0.00439 -2.22118 D10 0.95220 -0.00000 -0.00419 0.00008 -0.00411 0.94809 D11 2.14319 -0.00001 -0.00435 0.00021 -0.00414 2.13905 D12 -0.97102 -0.00001 -0.00402 0.00016 -0.00385 -0.97487 D13 0.84025 0.00000 -0.00940 -0.00017 -0.00957 0.83068 D14 -2.31534 0.00000 -0.00975 -0.00013 -0.00988 -2.32522 D15 3.13711 -0.00000 -0.00782 -0.00019 -0.00800 3.12911 D16 -0.01848 -0.00000 -0.00816 -0.00015 -0.00831 -0.02679 D17 -1.13114 -0.00000 -0.00861 -0.00020 -0.00881 -1.13995 D18 1.99645 -0.00000 -0.00895 -0.00016 -0.00912 1.98733 D19 0.00394 -0.00000 -0.00109 -0.00006 -0.00115 0.00279 D20 -3.12467 0.00000 -0.00066 -0.00003 -0.00069 -3.12536 D21 3.11306 -0.00000 -0.00074 -0.00010 -0.00085 3.11222 D22 -0.01555 -0.00000 -0.00032 -0.00007 -0.00039 -0.01593 D23 0.01773 0.00000 -0.00092 0.00021 -0.00070 0.01703 D24 -3.12151 -0.00000 -0.00070 -0.00029 -0.00100 -3.12250 D25 -3.13687 0.00000 -0.00134 0.00018 -0.00116 -3.13803 D26 0.00708 -0.00000 -0.00112 -0.00033 -0.00145 0.00562 D27 -0.01601 -0.00000 0.00136 -0.00022 0.00114 -0.01487 D28 3.11198 -0.00000 0.00116 -0.00013 0.00103 3.11301 D29 3.12343 0.00000 0.00116 0.00024 0.00140 3.12483 D30 -0.03177 -0.00000 0.00097 0.00033 0.00130 -0.03047 D31 -0.00753 -0.00000 -0.00219 0.00010 -0.00208 -0.00961 D32 3.13630 -0.00001 -0.00198 -0.00038 -0.00236 3.13394 D33 -0.00747 -0.00000 0.00021 0.00007 0.00028 -0.00719 D34 3.10648 -0.00000 -0.00013 0.00012 -0.00001 3.10648 D35 -3.13486 -0.00000 0.00041 -0.00002 0.00040 -3.13447 D36 -0.02091 -0.00000 0.00007 0.00003 0.00011 -0.02080 D37 -3.14062 0.00000 0.00209 0.00006 0.00215 -3.13847 D38 -1.07099 0.00000 0.00202 0.00007 0.00209 -1.06890 D39 1.07294 0.00001 0.00217 0.00007 0.00224 1.07519 D40 3.11229 0.00000 0.00692 -0.00013 0.00679 3.11908 D41 -1.01983 0.00001 0.00791 -0.00016 0.00775 -1.01208 D42 0.94458 0.00001 0.00792 -0.00013 0.00780 0.95237 D43 -0.04455 0.00000 0.00655 -0.00009 0.00646 -0.03810 D44 2.10651 0.00001 0.00754 -0.00012 0.00742 2.11393 D45 -2.21227 0.00001 0.00756 -0.00009 0.00747 -2.20480 D46 -1.05658 0.00001 0.00255 0.00007 0.00262 -1.05396 D47 1.04525 0.00001 0.00218 0.00010 0.00228 1.04753 D48 3.13540 0.00001 0.00222 0.00009 0.00231 3.13770 D49 3.11372 -0.00000 0.00114 0.00011 0.00126 3.11498 D50 -1.06764 -0.00001 0.00078 0.00014 0.00092 -1.06672 D51 1.02251 -0.00001 0.00082 0.00013 0.00095 1.02346 D52 1.06509 0.00000 0.00139 0.00009 0.00148 1.06657 D53 -3.11627 -0.00000 0.00103 0.00011 0.00114 -3.11513 D54 -1.02612 -0.00000 0.00107 0.00010 0.00117 -1.02495 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.033411 0.001800 NO RMS Displacement 0.010169 0.001200 NO Predicted change in Energy=-3.450274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021025 0.014668 -0.004922 2 6 0 -0.009560 -0.019543 1.466630 3 6 0 1.131287 -0.022335 2.193644 4 6 0 2.385510 0.012512 1.517721 5 6 0 2.447839 0.070941 0.091326 6 6 0 1.310672 0.076401 -0.633176 7 1 0 1.368482 0.153950 -1.711456 8 1 0 3.424866 0.122809 -0.370472 9 8 0 3.537863 -0.007491 2.120016 10 6 0 3.641959 -0.056746 3.570128 11 1 0 4.708009 -0.059759 3.768055 12 1 0 3.176558 0.826597 4.002844 13 1 0 3.182649 -0.971213 3.940219 14 1 0 1.090551 -0.063154 3.272028 15 1 0 -0.970318 -0.073220 1.963322 16 6 0 -1.024765 -1.134771 -0.535956 17 8 0 -2.102823 -1.202699 -0.024546 18 6 0 -0.530765 -2.019409 -1.647475 19 6 0 -1.525448 -3.094723 -2.066785 20 1 0 -1.760831 -3.760281 -1.235914 21 1 0 -2.457839 -2.653448 -2.419338 22 1 0 -1.101580 -3.691252 -2.875248 23 1 0 -0.274677 -1.367544 -2.491063 24 1 0 0.421255 -2.450665 -1.315888 25 1 0 -0.592501 0.901231 -0.328933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471994 0.000000 3 C 2.482515 1.352807 0.000000 4 C 2.847781 2.395829 1.425189 0.000000 5 C 2.471380 2.817526 2.482287 1.428951 0.000000 6 C 1.473747 2.482217 2.834226 2.405352 1.348363 7 H 2.205083 3.468332 3.916267 3.388501 2.102838 8 H 3.466913 3.897497 3.443293 2.158170 1.081911 9 O 4.145061 3.607113 2.407748 1.300413 2.304319 10 C 5.118939 4.214223 2.863454 2.407454 3.680256 11 H 6.050178 5.249155 3.908083 3.234691 4.317845 12 H 5.190949 4.159289 2.859550 2.732092 4.049940 13 H 5.176836 4.149039 2.856394 2.733431 4.054628 14 H 3.461222 2.114618 1.079925 2.181797 3.460791 15 H 2.186976 1.082885 2.114800 3.386369 3.899864 16 C 1.615766 2.506935 3.651957 4.142925 3.729102 17 O 2.411690 2.829349 4.095496 4.899026 4.726955 18 C 2.663698 3.737481 4.637339 4.759394 4.032998 19 C 4.022795 4.923379 5.886345 6.148104 5.519590 20 H 4.335033 4.935972 5.839388 6.245689 5.844034 21 H 4.345839 5.294551 6.409694 6.787180 6.147472 22 H 4.810427 5.790152 6.643817 6.721298 5.962636 23 H 2.855827 4.189359 5.072751 5.005148 4.018715 24 H 2.827032 3.719995 4.326401 4.237320 3.527859 25 H 1.103432 2.100402 3.191835 3.615038 3.179570 6 7 8 9 10 6 C 0.000000 7 H 1.082610 0.000000 8 H 2.130959 2.455183 0.000000 9 O 3.542243 4.405957 2.496453 0.000000 10 C 4.808367 5.753974 3.950658 1.454677 0.000000 11 H 5.561589 6.420526 4.336726 2.021882 1.084273 12 H 5.053416 6.031154 4.436538 2.090762 1.088180 13 H 5.051509 6.041410 4.453943 2.089994 1.088202 14 H 3.913892 4.995948 4.330291 2.705469 2.568772 15 H 3.459350 4.361833 4.980227 4.511381 4.884178 16 C 2.632613 2.961458 4.626890 5.398381 6.308754 17 O 3.695737 4.090980 5.694908 6.151829 6.872948 18 C 2.968520 2.886991 4.676200 5.898774 6.963264 19 C 4.489413 4.365199 6.142931 7.259298 8.228376 20 H 4.951520 5.033880 6.535965 7.309025 8.124306 21 H 4.984388 4.798262 6.819947 7.972155 8.934433 22 H 5.004103 4.716057 6.427260 7.749011 8.789406 23 H 2.837261 2.371224 4.517154 6.135736 7.334594 24 H 2.764638 2.799595 4.066726 5.242878 6.322731 25 H 2.096420 2.513017 4.092298 4.887027 5.835328 11 12 13 14 15 11 H 0.000000 12 H 1.784963 0.000000 13 H 1.785249 1.798911 0.000000 14 H 3.651309 2.382682 2.376537 0.000000 15 H 5.958241 4.708068 4.686326 2.441310 0.000000 16 C 7.248784 6.488358 6.145342 4.485942 2.715924 17 O 7.878932 6.943326 6.611291 4.729017 2.551452 18 C 7.785432 7.332810 6.790470 5.536887 4.125374 19 C 9.061586 8.621253 7.922094 6.673589 5.067485 20 H 8.976607 8.535915 7.681748 6.490044 4.945143 21 H 9.816335 9.225051 8.665390 7.189739 5.298868 22 H 9.543193 9.274781 8.497283 7.467097 6.043107 23 H 8.106419 7.674380 7.312426 6.064529 4.690495 24 H 7.066765 6.827961 6.118883 5.215088 4.282749 25 H 6.767882 5.742445 5.998622 4.090186 2.519272 16 17 18 19 20 16 C 0.000000 17 O 1.195141 0.000000 18 C 1.504026 2.402557 0.000000 19 C 2.536835 2.843212 1.523652 0.000000 20 H 2.815145 2.850544 2.170964 1.090284 0.000000 21 H 2.811976 2.822364 2.170575 1.090124 1.763914 22 H 3.466090 3.914318 2.151352 1.090470 1.768275 23 H 2.106955 3.074573 1.096426 2.174301 3.083707 24 H 2.104958 3.097734 1.096483 2.183646 2.546172 25 H 2.091653 2.607727 3.205074 4.456250 4.890532 21 22 23 24 25 21 H 0.000000 22 H 1.767578 0.000000 23 H 2.534737 2.496194 0.000000 24 H 3.089969 2.507924 1.743133 0.000000 25 H 4.526038 5.275772 3.150105 3.638267 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 -0.647789 0.275584 -0.926535 2 6 0 0.262736 1.312697 -0.414573 3 6 0 1.523007 1.046433 -0.001160 4 6 0 2.005111 -0.293379 -0.061513 5 6 0 1.183058 -1.345737 -0.570111 6 6 0 -0.072154 -1.079849 -0.984634 7 1 0 -0.674891 -1.878200 -1.398625 8 1 0 1.607034 -2.339905 -0.619156 9 8 0 3.190378 -0.658850 0.329187 10 6 0 4.148336 0.297235 0.862390 11 1 0 5.026905 -0.295020 1.092604 12 1 0 4.380493 1.045775 0.107456 13 1 0 3.747986 0.752941 1.765847 14 1 0 2.150145 1.838102 0.381198 15 1 0 -0.128626 2.320321 -0.350010 16 6 0 -2.072276 0.430996 -0.179953 17 8 0 -2.542497 1.527841 -0.115250 18 6 0 -2.706070 -0.821567 0.359942 19 6 0 -4.030099 -0.582631 1.075045 20 1 0 -3.902600 0.081549 1.930222 21 1 0 -4.764051 -0.133099 0.406011 22 1 0 -4.429665 -1.531707 1.433831 23 1 0 -2.831325 -1.510913 -0.483422 24 1 0 -1.967873 -1.298191 1.015815 25 1 0 -0.959744 0.557735 -1.946651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1999016 0.4526623 0.4208121 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 677.8179382407 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-13362/556606/Gau-16412.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002084 0.000191 0.000361 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11013168. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 426. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1448 212. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 426. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1561 639. Error on total polarization charges = 0.01628 SCF Done: E(RB3LYP) = -539.277624700 A.U. after 10 cycles NFock= 10 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 0.000005624 -0.000005288 0.000004208 2 6 -0.000003958 -0.000003359 -0.000004391 3 6 -0.000002137 -0.000004581 0.000001321 4 6 -0.000003606 0.000025604 -0.000002680 5 6 -0.000001023 -0.000002155 0.000003644 6 6 -0.000009102 -0.000001462 -0.000003515 7 1 -0.000002499 0.000002651 0.000001045 8 1 -0.000003914 0.000007150 -0.000001579 9 8 -0.000000442 0.000001502 -0.000003402 10 6 -0.000002220 0.000008858 0.000002423 11 1 -0.000001528 0.000011121 -0.000002362 12 1 -0.000004650 0.000006345 -0.000003066 13 1 0.000002323 0.000008191 -0.000000514 14 1 -0.000000718 -0.000000332 -0.000000304 15 1 0.000000439 -0.000003476 0.000001498 16 6 0.000012923 -0.000001285 0.000000032 17 8 -0.000010845 -0.000009309 0.000001348 18 6 0.000011153 -0.000003793 0.000005438 19 6 0.000004158 -0.000007102 0.000000448 20 1 0.000008194 -0.000007481 0.000001592 21 1 0.000004974 -0.000009400 0.000000138 22 1 0.000007457 -0.000006334 0.000000780 23 1 -0.000003377 -0.000001484 0.000000806 24 1 -0.000000134 -0.000000417 -0.000001568 25 1 -0.000007093 -0.000004163 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025604 RMS 0.000005719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010871 RMS 0.000002070 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 7.25D-07 DEPred=-3.45D-07 R=-2.10D+00 Trust test=-2.10D+00 RLast= 3.21D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00276 0.00363 0.00489 0.00926 Eigenvalues --- 0.01701 0.01771 0.01940 0.02027 0.02255 Eigenvalues --- 0.02318 0.02623 0.02839 0.03256 0.03727 Eigenvalues --- 0.04033 0.04758 0.05279 0.05554 0.05707 Eigenvalues --- 0.07004 0.09870 0.10188 0.10743 0.12945 Eigenvalues --- 0.14185 0.15493 0.15980 0.15987 0.16001 Eigenvalues --- 0.16004 0.16021 0.16038 0.16076 0.16180 Eigenvalues --- 0.16240 0.18034 0.20575 0.21821 0.22054 Eigenvalues --- 0.23419 0.24958 0.25589 0.26284 0.29920 Eigenvalues --- 0.30051 0.32587 0.33151 0.33577 0.33813 Eigenvalues --- 0.34191 0.34780 0.34821 0.34849 0.34916 Eigenvalues --- 0.35086 0.35171 0.35436 0.35633 0.35698 Eigenvalues --- 0.35943 0.36462 0.37927 0.39088 0.41625 Eigenvalues --- 0.51131 0.58121 0.66314 1.04036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.22650816D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 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 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.01714 0.80919 0.00000 0.00000 0.00000 En-DIIS coefs: 0.17368 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007301 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78166 -0.00000 -0.00017 0.00017 -0.00000 2.78166 R2 2.78498 -0.00000 -0.00022 0.00021 -0.00001 2.78497 R3 3.05336 -0.00000 0.00122 -0.00125 -0.00003 3.05333 R4 2.08518 0.00000 -0.00040 0.00041 0.00000 2.08519 R5 2.55644 -0.00000 0.00008 -0.00009 -0.00000 2.55643 R6 2.04636 -0.00000 0.00001 -0.00001 -0.00000 2.04635 R7 2.69322 -0.00000 -0.00007 0.00007 0.00000 2.69322 R8 2.04076 -0.00000 -0.00005 0.00005 -0.00000 2.04076 R9 2.70033 -0.00000 0.00000 -0.00001 -0.00000 2.70032 R10 2.45743 -0.00000 0.00006 -0.00007 -0.00001 2.45742 R11 2.54804 0.00000 0.00003 -0.00003 -0.00000 2.54803 R12 2.04452 -0.00000 -0.00001 0.00001 -0.00000 2.04451 R13 2.04584 -0.00000 0.00001 -0.00001 -0.00000 2.04583 R14 2.74894 0.00000 -0.00005 0.00005 0.00001 2.74895 R15 2.04898 -0.00000 -0.00001 0.00001 -0.00000 2.04898 R16 2.05636 -0.00000 -0.00003 0.00003 -0.00000 2.05636 R17 2.05640 -0.00000 -0.00001 0.00000 -0.00000 2.05640 R18 2.25849 0.00001 -0.00017 0.00018 0.00001 2.25850 R19 2.84220 -0.00000 -0.00009 0.00008 -0.00000 2.84219 R20 2.87928 0.00000 0.00001 -0.00001 0.00000 2.87929 R21 2.07194 -0.00000 0.00012 -0.00012 0.00000 2.07195 R22 2.07205 -0.00000 -0.00024 0.00023 -0.00002 2.07204 R23 2.06034 0.00000 0.00005 -0.00005 0.00000 2.06034 R24 2.06004 -0.00000 -0.00005 0.00005 -0.00000 2.06004 R25 2.06069 0.00000 0.00003 -0.00003 0.00000 2.06069 A1 2.00436 0.00000 0.00014 -0.00013 0.00001 2.00437 A2 1.89322 0.00000 -0.00149 0.00149 0.00000 1.89322 A3 1.89258 0.00000 0.00114 -0.00115 -0.00001 1.89257 A4 2.03872 -0.00000 -0.00037 0.00036 -0.00000 2.03871 A5 1.88510 0.00000 0.00085 -0.00085 -0.00000 1.88510 A6 1.72474 -0.00000 -0.00007 0.00007 -0.00001 1.72473 A7 2.14583 -0.00000 -0.00007 0.00007 -0.00000 2.14583 A8 2.04068 0.00000 0.00016 -0.00015 0.00000 2.04068 A9 2.09625 -0.00000 -0.00010 0.00009 -0.00000 2.09625 A10 2.07971 -0.00000 -0.00002 0.00001 -0.00000 2.07970 A11 2.10008 0.00000 -0.00006 0.00007 0.00001 2.10008 A12 2.10332 0.00000 0.00008 -0.00009 -0.00000 2.10332 A13 2.10925 0.00000 -0.00005 0.00005 0.00000 2.10925 A14 2.16495 -0.00000 0.00003 -0.00004 -0.00000 2.16494 A15 2.00899 0.00000 0.00002 -0.00002 -0.00000 2.00899 A16 2.09409 -0.00000 0.00006 -0.00006 0.00000 2.09410 A17 2.05717 0.00000 -0.00004 0.00004 0.00000 2.05717 A18 2.13184 -0.00000 -0.00002 0.00001 -0.00000 2.13183 A19 2.13276 -0.00000 -0.00012 0.00012 -0.00001 2.13276 A20 2.06672 0.00000 0.00018 -0.00017 0.00001 2.06673 A21 2.08338 -0.00000 -0.00005 0.00005 -0.00001 2.08337 A22 2.12426 -0.00001 -0.00017 0.00016 -0.00001 2.12425 A23 1.82598 -0.00000 0.00004 -0.00005 -0.00000 1.82598 A24 1.91592 -0.00000 0.00014 -0.00015 -0.00002 1.91590 A25 1.91482 0.00000 -0.00013 0.00014 0.00000 1.91482 A26 1.92855 0.00000 -0.00003 0.00004 0.00001 1.92856 A27 1.92898 0.00000 0.00012 -0.00011 0.00000 1.92898 A28 1.94594 0.00000 -0.00013 0.00013 0.00000 1.94594 A29 2.04897 0.00001 -0.00005 0.00007 0.00002 2.04899 A30 2.04572 -0.00001 -0.00056 0.00054 -0.00002 2.04570 A31 2.18840 -0.00000 0.00061 -0.00061 -0.00000 2.18839 A32 1.98675 0.00000 0.00043 -0.00042 0.00001 1.98676 A33 1.87091 -0.00000 -0.00106 0.00101 -0.00005 1.87086 A34 1.86819 0.00000 0.00043 -0.00040 0.00004 1.86822 A35 1.93942 -0.00000 -0.00036 0.00034 -0.00002 1.93940 A36 1.95246 -0.00000 0.00031 -0.00031 0.00000 1.95246 A37 1.83767 0.00000 0.00021 -0.00018 0.00003 1.83770 A38 1.94125 -0.00000 0.00003 -0.00003 -0.00000 1.94125 A39 1.94088 -0.00000 0.00014 -0.00014 0.00000 1.94088 A40 1.91383 0.00000 -0.00013 0.00013 0.00000 1.91383 A41 1.88484 0.00000 0.00018 -0.00017 0.00001 1.88485 A42 1.89122 0.00000 -0.00019 0.00019 -0.00000 1.89122 A43 1.89033 -0.00000 -0.00003 0.00003 -0.00000 1.89033 D1 -0.02281 0.00000 -0.00240 0.00245 0.00006 -0.02275 D2 -3.13319 0.00000 -0.00210 0.00214 0.00004 -3.13315 D3 2.29395 -0.00000 -0.00418 0.00425 0.00007 2.29401 D4 -0.81644 -0.00000 -0.00389 0.00394 0.00005 -0.81639 D5 -2.13279 -0.00000 -0.00442 0.00448 0.00006 -2.13273 D6 1.04001 -0.00000 -0.00413 0.00417 0.00004 1.04005 D7 0.02497 -0.00000 0.00194 -0.00200 -0.00006 0.02491 D8 -3.08895 -0.00000 0.00166 -0.00170 -0.00004 -3.08899 D9 -2.22118 -0.00000 0.00439 -0.00447 -0.00007 -2.22125 D10 0.94809 -0.00000 0.00411 -0.00417 -0.00006 0.94803 D11 2.13905 0.00000 0.00413 -0.00419 -0.00006 2.13899 D12 -0.97487 0.00000 0.00384 -0.00389 -0.00004 -0.97492 D13 0.83068 0.00000 0.00955 -0.00943 0.00011 0.83080 D14 -2.32522 -0.00000 0.00986 -0.00980 0.00007 -2.32515 D15 3.12911 0.00000 0.00798 -0.00785 0.00013 3.12924 D16 -0.02679 0.00000 0.00829 -0.00821 0.00008 -0.02671 D17 -1.13995 0.00000 0.00879 -0.00867 0.00012 -1.13983 D18 1.98733 -0.00000 0.00910 -0.00903 0.00007 1.98741 D19 0.00279 0.00000 0.00114 -0.00111 0.00002 0.00282 D20 -3.12536 0.00000 0.00068 -0.00067 0.00001 -3.12535 D21 3.11222 0.00000 0.00084 -0.00079 0.00004 3.11226 D22 -0.01593 0.00000 0.00038 -0.00035 0.00003 -0.01590 D23 0.01703 -0.00000 0.00071 -0.00082 -0.00011 0.01692 D24 -3.12250 0.00000 0.00099 -0.00096 0.00003 -3.12247 D25 -3.13803 -0.00000 0.00116 -0.00126 -0.00010 -3.13813 D26 0.00562 0.00000 0.00145 -0.00140 0.00004 0.00567 D27 -0.01487 0.00000 -0.00114 0.00125 0.00011 -0.01476 D28 3.11301 0.00000 -0.00103 0.00111 0.00008 3.11309 D29 3.12483 -0.00000 -0.00139 0.00137 -0.00002 3.12481 D30 -0.03047 -0.00000 -0.00129 0.00124 -0.00005 -0.03052 D31 -0.00961 -0.00000 0.00207 -0.00216 -0.00010 -0.00971 D32 3.13394 0.00000 0.00233 -0.00230 0.00004 3.13397 D33 -0.00719 -0.00000 -0.00028 0.00026 -0.00002 -0.00721 D34 3.10648 -0.00000 0.00000 -0.00004 -0.00004 3.10644 D35 -3.13447 -0.00000 -0.00039 0.00040 0.00001 -3.13446 D36 -0.02080 -0.00000 -0.00011 0.00010 -0.00001 -0.02081 D37 -3.13847 0.00000 -0.00212 0.00216 0.00004 -3.13843 D38 -1.06890 0.00000 -0.00206 0.00211 0.00004 -1.06886 D39 1.07519 0.00000 -0.00222 0.00226 0.00004 1.07522 D40 3.11908 0.00000 -0.00676 0.00662 -0.00014 3.11894 D41 -1.01208 -0.00000 -0.00771 0.00751 -0.00020 -1.01228 D42 0.95237 0.00000 -0.00777 0.00759 -0.00017 0.95220 D43 -0.03810 -0.00000 -0.00643 0.00623 -0.00019 -0.03829 D44 2.11393 -0.00000 -0.00738 0.00713 -0.00025 2.11368 D45 -2.20480 -0.00000 -0.00743 0.00721 -0.00023 -2.20503 D46 -1.05396 -0.00000 -0.00257 0.00261 0.00004 -1.05392 D47 1.04753 -0.00000 -0.00224 0.00228 0.00004 1.04757 D48 3.13770 -0.00000 -0.00226 0.00230 0.00004 3.13775 D49 3.11498 0.00000 -0.00122 0.00133 0.00011 3.11509 D50 -1.06672 0.00000 -0.00088 0.00100 0.00012 -1.06660 D51 1.02346 0.00000 -0.00091 0.00103 0.00012 1.02357 D52 1.06657 0.00000 -0.00144 0.00153 0.00009 1.06666 D53 -3.11513 0.00000 -0.00111 0.00121 0.00010 -3.11503 D54 -1.02495 0.00000 -0.00113 0.00123 0.00010 -1.02485 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-2.600251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4737 -DE/DX = 0.0 ! ! R3 R(1,16) 1.6158 -DE/DX = 0.0 ! ! R4 R(1,25) 1.1034 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3528 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0829 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4252 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0799 -DE/DX = 0.0 ! ! R9 R(4,5) 1.429 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3004 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3484 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4547 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0882 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0882 -DE/DX = 0.0 ! ! R18 R(16,17) 1.1951 -DE/DX = 0.0 ! ! R19 R(16,18) 1.504 -DE/DX = 0.0 ! ! R20 R(18,19) 1.5237 -DE/DX = 0.0 ! ! R21 R(18,23) 1.0964 -DE/DX = 0.0 ! ! R22 R(18,24) 1.0965 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0903 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0901 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.8412 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.4734 -DE/DX = 0.0 ! ! A3 A(2,1,25) 108.4368 -DE/DX = 0.0 ! ! A4 A(6,1,16) 116.8099 -DE/DX = 0.0 ! ! A5 A(6,1,25) 108.0083 -DE/DX = 0.0 ! ! A6 A(16,1,25) 98.8201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9473 -DE/DX = 0.0 ! ! A8 A(1,2,15) 116.9221 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.1065 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1584 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.3255 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.5116 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8509 -DE/DX = 0.0 ! ! A14 A(3,4,9) 124.0423 -DE/DX = 0.0 ! ! A15 A(5,4,9) 115.1067 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9827 -DE/DX = 0.0 ! ! A17 A(4,5,8) 117.8671 -DE/DX = 0.0 ! ! A18 A(6,5,8) 122.1453 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.1983 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.4144 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.3686 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.7111 -DE/DX = 0.0 ! ! A23 A(9,10,11) 104.6209 -DE/DX = 0.0 ! ! A24 A(9,10,12) 109.7741 -DE/DX = 0.0 ! ! A25 A(9,10,13) 109.711 -DE/DX = 0.0 ! ! A26 A(11,10,12) 110.4975 -DE/DX = 0.0 ! ! A27 A(11,10,13) 110.5222 -DE/DX = 0.0 ! ! A28 A(12,10,13) 111.494 -DE/DX = 0.0 ! ! A29 A(1,16,17) 117.3972 -DE/DX = 0.0 ! ! A30 A(1,16,18) 117.2113 -DE/DX = 0.0 ! ! A31 A(17,16,18) 125.3859 -DE/DX = 0.0 ! ! A32 A(16,18,19) 113.8325 -DE/DX = 0.0 ! ! A33 A(16,18,23) 107.1952 -DE/DX = 0.0 ! ! A34 A(16,18,24) 107.0391 -DE/DX = 0.0 ! ! A35 A(19,18,23) 111.1206 -DE/DX = 0.0 ! ! A36 A(19,18,24) 111.8676 -DE/DX = 0.0 ! ! A37 A(23,18,24) 105.2907 -DE/DX = 0.0 ! ! A38 A(18,19,20) 111.2255 -DE/DX = 0.0 ! ! A39 A(18,19,21) 111.204 -DE/DX = 0.0 ! ! A40 A(18,19,22) 109.6544 -DE/DX = 0.0 ! ! A41 A(20,19,21) 107.9934 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.359 -DE/DX = 0.0 ! ! A43 A(21,19,22) 108.3081 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.307 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.5187 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 131.4335 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -46.7783 -DE/DX = 0.0 ! ! D5 D(25,1,2,3) -122.2 -DE/DX = 0.0 ! ! D6 D(25,1,2,15) 59.5883 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.4307 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.9839 -DE/DX = 0.0 ! ! D9 D(16,1,6,5) -127.2641 -DE/DX = 0.0 ! ! D10 D(16,1,6,7) 54.3213 -DE/DX = 0.0 ! ! D11 D(25,1,6,5) 122.5584 -DE/DX = 0.0 ! ! D12 D(25,1,6,7) -55.8561 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 47.5946 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) -133.2251 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 179.2847 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -1.535 -DE/DX = 0.0 ! ! D17 D(25,1,16,17) -65.3144 -DE/DX = 0.0 ! ! D18 D(25,1,16,18) 113.8659 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.1601 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -179.0699 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 178.317 -DE/DX = 0.0 ! ! D22 D(15,2,3,14) -0.913 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.9756 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.9063 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -179.7959 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) 0.3223 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.8521 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 178.3623 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 179.0398 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -1.7458 -DE/DX = 0.0 ! ! D31 D(3,4,9,10) -0.5507 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) 179.5614 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.4119 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 177.988 -DE/DX = 0.0 ! ! D35 D(8,5,6,1) -179.5917 -DE/DX = 0.0 ! ! D36 D(8,5,6,7) -1.1918 -DE/DX = 0.0 ! ! D37 D(4,9,10,11) -179.821 -DE/DX = 0.0 ! ! D38 D(4,9,10,12) -61.2435 -DE/DX = 0.0 ! ! D39 D(4,9,10,13) 61.6036 -DE/DX = 0.0 ! ! D40 D(1,16,18,19) 178.7099 -DE/DX = 0.0 ! ! D41 D(1,16,18,23) -57.9882 -DE/DX = 0.0 ! ! D42 D(1,16,18,24) 54.567 -DE/DX = 0.0 ! ! D43 D(17,16,18,19) -2.1828 -DE/DX = 0.0 ! ! D44 D(17,16,18,23) 121.1191 -DE/DX = 0.0 ! ! D45 D(17,16,18,24) -126.3257 -DE/DX = 0.0 ! ! D46 D(16,18,19,20) -60.3874 -DE/DX = 0.0 ! ! D47 D(16,18,19,21) 60.0189 -DE/DX = 0.0 ! ! D48 D(16,18,19,22) 179.7772 -DE/DX = 0.0 ! ! D49 D(23,18,19,20) 178.4751 -DE/DX = 0.0 ! ! D50 D(23,18,19,21) -61.1186 -DE/DX = 0.0 ! ! D51 D(23,18,19,22) 58.6398 -DE/DX = 0.0 ! ! D52 D(24,18,19,20) 61.1101 -DE/DX = 0.0 ! ! D53 D(24,18,19,21) -178.4836 -DE/DX = 0.0 ! ! D54 D(24,18,19,22) -58.7253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021025 0.014668 -0.004922 2 6 0 -0.009560 -0.019543 1.466630 3 6 0 1.131287 -0.022335 2.193644 4 6 0 2.385510 0.012512 1.517721 5 6 0 2.447839 0.070941 0.091326 6 6 0 1.310672 0.076401 -0.633176 7 1 0 1.368482 0.153950 -1.711456 8 1 0 3.424866 0.122809 -0.370472 9 8 0 3.537863 -0.007491 2.120016 10 6 0 3.641959 -0.056746 3.570128 11 1 0 4.708009 -0.059759 3.768055 12 1 0 3.176558 0.826597 4.002844 13 1 0 3.182649 -0.971213 3.940219 14 1 0 1.090551 -0.063154 3.272028 15 1 0 -0.970318 -0.073220 1.963322 16 6 0 -1.024765 -1.134771 -0.535956 17 8 0 -2.102823 -1.202699 -0.024546 18 6 0 -0.530765 -2.019409 -1.647475 19 6 0 -1.525448 -3.094723 -2.066785 20 1 0 -1.760831 -3.760281 -1.235914 21 1 0 -2.457839 -2.653448 -2.419338 22 1 0 -1.101580 -3.691252 -2.875248 23 1 0 -0.274677 -1.367544 -2.491063 24 1 0 0.421255 -2.450665 -1.315888 25 1 0 -0.592501 0.901231 -0.328933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471994 0.000000 3 C 2.482515 1.352807 0.000000 4 C 2.847781 2.395829 1.425189 0.000000 5 C 2.471380 2.817526 2.482287 1.428951 0.000000 6 C 1.473747 2.482217 2.834226 2.405352 1.348363 7 H 2.205083 3.468332 3.916267 3.388501 2.102838 8 H 3.466913 3.897497 3.443293 2.158170 1.081911 9 O 4.145061 3.607113 2.407748 1.300413 2.304319 10 C 5.118939 4.214223 2.863454 2.407454 3.680256 11 H 6.050178 5.249155 3.908083 3.234691 4.317845 12 H 5.190949 4.159289 2.859550 2.732092 4.049940 13 H 5.176836 4.149039 2.856394 2.733431 4.054628 14 H 3.461222 2.114618 1.079925 2.181797 3.460791 15 H 2.186976 1.082885 2.114800 3.386369 3.899864 16 C 1.615766 2.506935 3.651957 4.142925 3.729102 17 O 2.411690 2.829349 4.095496 4.899026 4.726955 18 C 2.663698 3.737481 4.637339 4.759394 4.032998 19 C 4.022795 4.923379 5.886345 6.148104 5.519590 20 H 4.335033 4.935972 5.839388 6.245689 5.844034 21 H 4.345839 5.294551 6.409694 6.787180 6.147472 22 H 4.810427 5.790152 6.643817 6.721298 5.962636 23 H 2.855827 4.189359 5.072751 5.005148 4.018715 24 H 2.827032 3.719995 4.326401 4.237320 3.527859 25 H 1.103432 2.100402 3.191835 3.615038 3.179570 6 7 8 9 10 6 C 0.000000 7 H 1.082610 0.000000 8 H 2.130959 2.455183 0.000000 9 O 3.542243 4.405957 2.496453 0.000000 10 C 4.808367 5.753974 3.950658 1.454677 0.000000 11 H 5.561589 6.420526 4.336726 2.021882 1.084273 12 H 5.053416 6.031154 4.436538 2.090762 1.088180 13 H 5.051509 6.041410 4.453943 2.089994 1.088202 14 H 3.913892 4.995948 4.330291 2.705469 2.568772 15 H 3.459350 4.361833 4.980227 4.511381 4.884178 16 C 2.632613 2.961458 4.626890 5.398381 6.308754 17 O 3.695737 4.090980 5.694908 6.151829 6.872948 18 C 2.968520 2.886991 4.676200 5.898774 6.963264 19 C 4.489413 4.365199 6.142931 7.259298 8.228376 20 H 4.951520 5.033880 6.535965 7.309025 8.124306 21 H 4.984388 4.798262 6.819947 7.972155 8.934433 22 H 5.004103 4.716057 6.427260 7.749011 8.789406 23 H 2.837261 2.371224 4.517154 6.135736 7.334594 24 H 2.764638 2.799595 4.066726 5.242878 6.322731 25 H 2.096420 2.513017 4.092298 4.887027 5.835328 11 12 13 14 15 11 H 0.000000 12 H 1.784963 0.000000 13 H 1.785249 1.798911 0.000000 14 H 3.651309 2.382682 2.376537 0.000000 15 H 5.958241 4.708068 4.686326 2.441310 0.000000 16 C 7.248784 6.488358 6.145342 4.485942 2.715924 17 O 7.878932 6.943326 6.611291 4.729017 2.551452 18 C 7.785432 7.332810 6.790470 5.536887 4.125374 19 C 9.061586 8.621253 7.922094 6.673589 5.067485 20 H 8.976607 8.535915 7.681748 6.490044 4.945143 21 H 9.816335 9.225051 8.665390 7.189739 5.298868 22 H 9.543193 9.274781 8.497283 7.467097 6.043107 23 H 8.106419 7.674380 7.312426 6.064529 4.690495 24 H 7.066765 6.827961 6.118883 5.215088 4.282749 25 H 6.767882 5.742445 5.998622 4.090186 2.519272 16 17 18 19 20 16 C 0.000000 17 O 1.195141 0.000000 18 C 1.504026 2.402557 0.000000 19 C 2.536835 2.843212 1.523652 0.000000 20 H 2.815145 2.850544 2.170964 1.090284 0.000000 21 H 2.811976 2.822364 2.170575 1.090124 1.763914 22 H 3.466090 3.914318 2.151352 1.090470 1.768275 23 H 2.106955 3.074573 1.096426 2.174301 3.083707 24 H 2.104958 3.097734 1.096483 2.183646 2.546172 25 H 2.091653 2.607727 3.205074 4.456250 4.890532 21 22 23 24 25 21 H 0.000000 22 H 1.767578 0.000000 23 H 2.534737 2.496194 0.000000 24 H 3.089969 2.507924 1.743133 0.000000 25 H 4.526038 5.275772 3.150105 3.638267 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 -0.647789 0.275584 -0.926535 2 6 0 0.262736 1.312697 -0.414573 3 6 0 1.523007 1.046433 -0.001160 4 6 0 2.005111 -0.293379 -0.061513 5 6 0 1.183058 -1.345737 -0.570111 6 6 0 -0.072154 -1.079849 -0.984634 7 1 0 -0.674891 -1.878200 -1.398625 8 1 0 1.607034 -2.339905 -0.619156 9 8 0 3.190378 -0.658850 0.329187 10 6 0 4.148336 0.297235 0.862390 11 1 0 5.026905 -0.295020 1.092604 12 1 0 4.380493 1.045775 0.107456 13 1 0 3.747986 0.752941 1.765847 14 1 0 2.150145 1.838102 0.381198 15 1 0 -0.128626 2.320321 -0.350010 16 6 0 -2.072276 0.430996 -0.179953 17 8 0 -2.542497 1.527841 -0.115250 18 6 0 -2.706070 -0.821567 0.359942 19 6 0 -4.030099 -0.582631 1.075045 20 1 0 -3.902600 0.081549 1.930222 21 1 0 -4.764051 -0.133099 0.406011 22 1 0 -4.429665 -1.531707 1.433831 23 1 0 -2.831325 -1.510913 -0.483422 24 1 0 -1.967873 -1.298191 1.015815 25 1 0 -0.959744 0.557735 -1.946651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1999016 0.4526623 0.4208121 ********************************************************************** 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 -- -19.26253 -19.18714 -10.35625 -10.33853 -10.28281 Alpha occ. eigenvalues -- -10.27983 -10.27371 -10.27169 -10.25828 -10.25466 Alpha occ. eigenvalues -- -10.23124 -10.19465 -1.18028 -1.12775 -0.94650 Alpha occ. eigenvalues -- -0.85782 -0.84998 -0.82622 -0.78969 -0.71464 Alpha occ. eigenvalues -- -0.69154 -0.68428 -0.62113 -0.60107 -0.57594 Alpha occ. eigenvalues -- -0.56873 -0.55302 -0.53638 -0.52628 -0.51270 Alpha occ. eigenvalues -- -0.50985 -0.50505 -0.48977 -0.47369 -0.45435 Alpha occ. eigenvalues -- -0.44283 -0.43128 -0.42225 -0.41028 -0.40501 Alpha occ. eigenvalues -- -0.39389 -0.37351 -0.35212 -0.31941 Alpha virt. eigenvalues -- -0.16825 -0.09227 -0.07902 -0.03463 -0.01781 Alpha virt. eigenvalues -- -0.01310 -0.00665 -0.00450 0.00258 0.01139 Alpha virt. eigenvalues -- 0.01392 0.02034 0.02374 0.03029 0.03401 Alpha virt. eigenvalues -- 0.04163 0.04637 0.05380 0.05926 0.06596 Alpha virt. eigenvalues -- 0.06646 0.07358 0.08224 0.08737 0.09240 Alpha virt. eigenvalues -- 0.09582 0.09927 0.10435 0.10625 0.11222 Alpha virt. eigenvalues -- 0.11685 0.11977 0.12356 0.12715 0.13607 Alpha virt. eigenvalues -- 0.14052 0.14447 0.14862 0.15715 0.15882 Alpha virt. eigenvalues -- 0.16191 0.16576 0.17428 0.17808 0.18121 Alpha virt. eigenvalues -- 0.18449 0.18630 0.19454 0.19731 0.20044 Alpha virt. eigenvalues -- 0.20155 0.20996 0.21518 0.21876 0.22141 Alpha virt. eigenvalues -- 0.22748 0.23370 0.23563 0.23933 0.24083 Alpha virt. eigenvalues -- 0.24687 0.25213 0.26670 0.27103 0.28289 Alpha virt. eigenvalues -- 0.28793 0.29587 0.29688 0.29971 0.31565 Alpha virt. eigenvalues -- 0.32794 0.33166 0.34056 0.36682 0.37006 Alpha virt. eigenvalues -- 0.38443 0.39289 0.40974 0.41646 0.42057 Alpha virt. eigenvalues -- 0.44061 0.44439 0.46066 0.46546 0.46669 Alpha virt. eigenvalues -- 0.46889 0.47944 0.48477 0.49519 0.50392 Alpha virt. eigenvalues -- 0.51073 0.51677 0.51966 0.52491 0.54327 Alpha virt. eigenvalues -- 0.54987 0.55621 0.56079 0.56164 0.57368 Alpha virt. eigenvalues -- 0.58286 0.59405 0.59726 0.60812 0.60896 Alpha virt. eigenvalues -- 0.61365 0.61995 0.62714 0.63912 0.64305 Alpha virt. eigenvalues -- 0.64826 0.66200 0.66660 0.67652 0.68575 Alpha virt. eigenvalues -- 0.69127 0.69600 0.70160 0.70652 0.71746 Alpha virt. eigenvalues -- 0.73125 0.73795 0.74847 0.75518 0.76167 Alpha virt. eigenvalues -- 0.77053 0.78495 0.79149 0.79898 0.81296 Alpha virt. eigenvalues -- 0.83446 0.85996 0.86812 0.87425 0.89112 Alpha virt. eigenvalues -- 0.91315 0.91835 0.92430 0.94006 0.96191 Alpha virt. eigenvalues -- 0.98017 1.00113 1.00403 1.01412 1.02704 Alpha virt. eigenvalues -- 1.05580 1.05922 1.08539 1.09146 1.10008 Alpha virt. eigenvalues -- 1.10332 1.12100 1.13407 1.14498 1.14961 Alpha virt. eigenvalues -- 1.16073 1.17031 1.18227 1.19310 1.20857 Alpha virt. eigenvalues -- 1.22132 1.24600 1.25017 1.26026 1.27646 Alpha virt. eigenvalues -- 1.28993 1.29170 1.30358 1.31012 1.31384 Alpha virt. eigenvalues -- 1.32031 1.32706 1.34304 1.35556 1.38408 Alpha virt. eigenvalues -- 1.39258 1.42407 1.44008 1.44346 1.46041 Alpha virt. eigenvalues -- 1.50243 1.51890 1.54148 1.55489 1.57303 Alpha virt. eigenvalues -- 1.59670 1.60921 1.63560 1.65554 1.67725 Alpha virt. eigenvalues -- 1.69381 1.71467 1.72021 1.75338 1.75855 Alpha virt. eigenvalues -- 1.78023 1.78539 1.78922 1.81746 1.85665 Alpha virt. eigenvalues -- 1.87927 1.90871 1.93290 1.95135 1.97218 Alpha virt. eigenvalues -- 2.00826 2.04666 2.08064 2.11439 2.11703 Alpha virt. eigenvalues -- 2.13497 2.14702 2.16069 2.16977 2.17581 Alpha virt. eigenvalues -- 2.19330 2.23164 2.25723 2.28229 2.29028 Alpha virt. eigenvalues -- 2.29790 2.31073 2.31809 2.33195 2.33898 Alpha virt. eigenvalues -- 2.34055 2.39590 2.41730 2.42512 2.46340 Alpha virt. eigenvalues -- 2.46376 2.50391 2.54879 2.56273 2.57952 Alpha virt. eigenvalues -- 2.58911 2.61166 2.61842 2.65729 2.67161 Alpha virt. eigenvalues -- 2.70354 2.71135 2.72785 2.75017 2.76235 Alpha virt. eigenvalues -- 2.77889 2.80111 2.80846 2.82151 2.83583 Alpha virt. eigenvalues -- 2.85945 2.89939 2.91260 2.92787 2.94380 Alpha virt. eigenvalues -- 2.99236 3.01069 3.02494 3.06155 3.07284 Alpha virt. eigenvalues -- 3.07803 3.10024 3.11692 3.12645 3.17809 Alpha virt. eigenvalues -- 3.19275 3.21046 3.22228 3.22709 3.23539 Alpha virt. eigenvalues -- 3.26912 3.28004 3.29022 3.29258 3.30487 Alpha virt. eigenvalues -- 3.33018 3.34856 3.34931 3.37357 3.37766 Alpha virt. eigenvalues -- 3.39795 3.40025 3.42157 3.43445 3.44708 Alpha virt. eigenvalues -- 3.45772 3.47605 3.49858 3.50697 3.52147 Alpha virt. eigenvalues -- 3.52723 3.53170 3.55090 3.56656 3.57164 Alpha virt. eigenvalues -- 3.59063 3.61539 3.63035 3.65100 3.66210 Alpha virt. eigenvalues -- 3.68101 3.69025 3.72845 3.73543 3.76115 Alpha virt. eigenvalues -- 3.77193 3.82298 3.83810 3.84403 3.87206 Alpha virt. eigenvalues -- 3.89970 3.92871 3.93631 3.94140 4.04177 Alpha virt. eigenvalues -- 4.07058 4.11806 4.12750 4.17305 4.20742 Alpha virt. eigenvalues -- 4.21628 4.22433 4.27281 4.35785 4.45630 Alpha virt. eigenvalues -- 4.47944 4.54638 4.63402 4.79599 4.95186 Alpha virt. eigenvalues -- 5.05055 5.07632 5.27490 5.38557 5.88907 Alpha virt. eigenvalues -- 5.98194 6.78112 6.80542 6.88684 6.95106 Alpha virt. eigenvalues -- 6.97774 7.01395 7.17633 7.19520 7.34281 Alpha virt. eigenvalues -- 7.44141 23.66681 23.84905 23.87061 23.90342 Alpha virt. eigenvalues -- 23.93538 23.95527 23.99105 24.01385 24.05943 Alpha virt. eigenvalues -- 24.21847 49.95786 49.97073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.177871 -1.938837 0.440535 -1.714972 1.206509 -1.706759 2 C -1.938837 8.291265 -0.822652 0.641715 -1.536196 1.085890 3 C 0.440535 -0.822652 7.308497 -0.341908 -0.164908 -1.057753 4 C -1.714972 0.641715 -0.341908 6.665979 -0.759482 0.791642 5 C 1.206509 -1.536196 -0.164908 -0.759482 8.342007 -0.901833 6 C -1.706759 1.085890 -1.057753 0.791642 -0.901833 7.481101 7 H -0.066181 -0.002648 0.003592 0.010165 -0.012201 0.408650 8 H 0.013387 -0.001252 0.008976 -0.078766 0.464999 -0.053013 9 O -0.020659 0.013085 0.135267 0.479638 -0.585628 -0.013427 10 C -0.017570 -0.062856 -0.175281 -0.041366 0.113282 0.040437 11 H -0.000325 0.004420 0.005384 0.006643 -0.008098 -0.000005 12 H 0.000058 -0.000627 0.006236 -0.019236 0.008986 -0.001406 13 H 0.002065 0.010979 0.000914 -0.027045 0.009600 -0.002112 14 H 0.029610 -0.025065 0.477936 -0.112495 -0.002248 -0.005268 15 H -0.030138 0.434104 -0.052274 0.007663 -0.009619 0.015624 16 C -1.595953 0.143619 0.217126 0.170900 0.048063 0.565037 17 O -0.126795 0.030604 0.038700 0.002934 0.003929 -0.090718 18 C 0.161892 0.106644 -0.073447 0.002820 -0.034561 -0.068218 19 C -0.088977 -0.015803 0.006576 -0.004924 0.006612 -0.068354 20 H -0.001158 -0.002166 0.000288 -0.000026 0.000099 0.000950 21 H -0.000930 0.000763 0.000043 -0.000052 -0.000369 0.002516 22 H 0.005612 -0.000300 0.000124 -0.000157 0.000918 -0.002997 23 H 0.001639 -0.006652 0.005017 -0.001999 0.027422 -0.042311 24 H 0.038375 -0.008994 0.000777 -0.005099 -0.020984 0.023845 25 H 0.555721 -0.038669 -0.002547 -0.010357 0.009775 -0.100559 7 8 9 10 11 12 1 C -0.066181 0.013387 -0.020659 -0.017570 -0.000325 0.000058 2 C -0.002648 -0.001252 0.013085 -0.062856 0.004420 -0.000627 3 C 0.003592 0.008976 0.135267 -0.175281 0.005384 0.006236 4 C 0.010165 -0.078766 0.479638 -0.041366 0.006643 -0.019236 5 C -0.012201 0.464999 -0.585628 0.113282 -0.008098 0.008986 6 C 0.408650 -0.053013 -0.013427 0.040437 -0.000005 -0.001406 7 H 0.505265 -0.006133 -0.000533 -0.000020 -0.000000 -0.000002 8 H -0.006133 0.496947 0.010173 -0.000671 -0.000021 0.000074 9 O -0.000533 0.010173 8.223346 0.186665 -0.036220 -0.023714 10 C -0.000020 -0.000671 0.186665 4.915565 0.404008 0.407463 11 H -0.000000 -0.000021 -0.036220 0.404008 0.484220 -0.019481 12 H -0.000002 0.000074 -0.023714 0.407463 -0.019481 0.492114 13 H -0.000001 0.000068 -0.023366 0.407188 -0.019462 -0.031974 14 H 0.000075 -0.000205 -0.004514 0.000433 0.000282 -0.001068 15 H -0.000199 0.000065 -0.000265 0.000219 -0.000001 0.000025 16 C 0.017439 -0.000355 -0.002014 -0.001446 -0.000019 0.000072 17 O -0.000122 0.000010 -0.000006 -0.000124 0.000000 -0.000004 18 C -0.011645 -0.000267 -0.001174 -0.000316 -0.000007 -0.000059 19 C 0.000778 -0.000171 -0.000080 -0.000342 -0.000000 -0.000000 20 H 0.000006 0.000000 0.000001 0.000004 0.000000 0.000000 21 H -0.000033 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000031 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.001761 0.000007 0.000021 0.000014 0.000000 0.000000 24 H -0.002008 0.000021 -0.000030 0.000013 -0.000000 -0.000000 25 H -0.003248 -0.000219 0.000201 -0.000026 -0.000000 -0.000009 13 14 15 16 17 18 1 C 0.002065 0.029610 -0.030138 -1.595953 -0.126795 0.161892 2 C 0.010979 -0.025065 0.434104 0.143619 0.030604 0.106644 3 C 0.000914 0.477936 -0.052274 0.217126 0.038700 -0.073447 4 C -0.027045 -0.112495 0.007663 0.170900 0.002934 0.002820 5 C 0.009600 -0.002248 -0.009619 0.048063 0.003929 -0.034561 6 C -0.002112 -0.005268 0.015624 0.565037 -0.090718 -0.068218 7 H -0.000001 0.000075 -0.000199 0.017439 -0.000122 -0.011645 8 H 0.000068 -0.000205 0.000065 -0.000355 0.000010 -0.000267 9 O -0.023366 -0.004514 -0.000265 -0.002014 -0.000006 -0.001174 10 C 0.407188 0.000433 0.000219 -0.001446 -0.000124 -0.000316 11 H -0.019462 0.000282 -0.000001 -0.000019 0.000000 -0.000007 12 H -0.031974 -0.001068 0.000025 0.000072 -0.000004 -0.000059 13 H 0.492693 -0.001119 0.000037 -0.000042 0.000005 0.000203 14 H -0.001119 0.505397 -0.005669 -0.003151 0.000093 0.000398 15 H 0.000037 -0.005669 0.483094 -0.017849 0.005123 0.003348 16 C -0.000042 -0.003151 -0.017849 6.177332 0.425085 -0.181783 17 O 0.000005 0.000093 0.005123 0.425085 8.114837 0.019897 18 C 0.000203 0.000398 0.003348 -0.181783 0.019897 5.401475 19 C 0.000007 -0.000043 0.000480 -0.016599 -0.017542 0.093516 20 H -0.000000 -0.000000 0.000017 -0.007518 0.000087 -0.048291 21 H 0.000000 0.000000 -0.000006 0.003291 0.000349 -0.039139 22 H 0.000000 0.000000 -0.000001 0.014037 0.000585 -0.020283 23 H -0.000000 -0.000001 0.000029 -0.043798 -0.001527 0.394813 24 H -0.000000 -0.000004 -0.000035 -0.058613 -0.001420 0.423579 25 H 0.000005 -0.000234 -0.003664 -0.094297 -0.006664 0.010602 19 20 21 22 23 24 1 C -0.088977 -0.001158 -0.000930 0.005612 0.001639 0.038375 2 C -0.015803 -0.002166 0.000763 -0.000300 -0.006652 -0.008994 3 C 0.006576 0.000288 0.000043 0.000124 0.005017 0.000777 4 C -0.004924 -0.000026 -0.000052 -0.000157 -0.001999 -0.005099 5 C 0.006612 0.000099 -0.000369 0.000918 0.027422 -0.020984 6 C -0.068354 0.000950 0.002516 -0.002997 -0.042311 0.023845 7 H 0.000778 0.000006 -0.000033 0.000031 0.001761 -0.002008 8 H -0.000171 0.000000 -0.000000 -0.000000 0.000007 0.000021 9 O -0.000080 0.000001 -0.000000 -0.000000 0.000021 -0.000030 10 C -0.000342 0.000004 0.000000 0.000000 0.000014 0.000013 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000043 -0.000000 0.000000 0.000000 -0.000001 -0.000004 15 H 0.000480 0.000017 -0.000006 -0.000001 0.000029 -0.000035 16 C -0.016599 -0.007518 0.003291 0.014037 -0.043798 -0.058613 17 O -0.017542 0.000087 0.000349 0.000585 -0.001527 -0.001420 18 C 0.093516 -0.048291 -0.039139 -0.020283 0.394813 0.423579 19 C 5.484413 0.431110 0.407156 0.380054 0.003510 -0.050305 20 H 0.431110 0.537424 -0.027983 -0.025410 0.006514 -0.005525 21 H 0.407156 -0.027983 0.534356 -0.025347 -0.004835 0.006392 22 H 0.380054 -0.025410 -0.025347 0.543604 -0.004645 -0.004343 23 H 0.003510 0.006514 -0.004835 -0.004645 0.537858 -0.034084 24 H -0.050305 -0.005525 0.006392 -0.004343 -0.034084 0.534628 25 H -0.001796 -0.000011 0.000045 0.000006 -0.000569 0.000252 25 1 C 0.555721 2 C -0.038669 3 C -0.002547 4 C -0.010357 5 C 0.009775 6 C -0.100559 7 H -0.003248 8 H -0.000219 9 O 0.000201 10 C -0.000026 11 H -0.000000 12 H -0.000009 13 H 0.000005 14 H -0.000234 15 H -0.003664 16 C -0.094297 17 O -0.006664 18 C 0.010602 19 C -0.001796 20 H -0.000011 21 H 0.000045 22 H 0.000006 23 H -0.000569 24 H 0.000252 25 H 0.482373 Mulliken charges: 1 1 C 0.675980 2 C -0.300373 3 C 0.034780 4 C 0.337784 5 C -0.206073 6 C -0.300959 7 H 0.157212 8 H 0.146344 9 O -0.336765 10 C -0.175274 11 H 0.178684 12 H 0.182553 13 H 0.181358 14 H 0.146860 15 H 0.169891 16 C 0.241433 17 O -0.397315 18 C -0.139996 19 C -0.549274 20 H 0.141586 21 H 0.143782 22 H 0.138515 23 H 0.161816 24 H 0.163563 25 H 0.203889 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.879869 2 C -0.130482 3 C 0.181640 4 C 0.337784 5 C -0.059729 6 C -0.143747 9 O -0.336765 10 C 0.367321 16 C 0.241433 17 O -0.397315 18 C 0.185383 19 C -0.125391 Electronic spatial extent (au): = 2715.3039 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3326 Y= -1.4132 Z= -0.6718 Tot= 5.5574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0830 YY= -62.7822 ZZ= -63.6820 XY= 12.6384 XZ= 6.4435 YZ= 2.0588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.0994 YY= -8.5998 ZZ= -9.4996 XY= 12.6384 XZ= 6.4435 YZ= 2.0588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 110.1288 YYY= -5.5673 ZZZ= -0.0585 XYY= 16.6182 XXY= -7.6200 XXZ= 29.0929 XZZ= 1.5948 YZZ= 0.4817 YYZ= -3.7932 XYZ= 4.4804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2157.5805 YYYY= -440.8207 ZZZZ= -264.4859 XXXY= 110.9482 XXXZ= 111.2730 YYYX= 11.0455 YYYZ= 11.8364 ZZZX= 29.1160 ZZZY= 0.3486 XXYY= -537.6842 XXZZ= -463.8193 YYZZ= -120.7203 XXYZ= 4.9835 YYXZ= 3.3521 ZZXY= -0.1069 N-N= 6.778179382407D+02 E-N=-2.597046237138D+03 KE= 5.369986686540D+02 B after Tr= 0.005257 -0.027660 0.028617 Rot= 0.999994 -0.001083 -0.001320 -0.002851 Ang= -0.38 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 O,4,B8,3,A7,2,D6,0 C,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 H,10,B11,9,A10,4,D9,0 H,10,B12,9,A11,4,D10,0 H,3,B13,4,A12,5,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=1.47199356 B2=1.35280733 B3=1.42518891 B4=1.42895051 B5=1.47374701 B6=1.08260995 B7=1.08191077 B8=1.30041349 B9=1.45467731 B10=1.08427251 B11=1.08818004 B12=1.08820205 B13=1.07992527 B14=1.08288523 B15=1.61576642 B16=1.19514124 B17=1.50402644 B18=1.52365184 B19=1.09028437 B20=1.0901239 B21=1.09046991 B22=1.09642576 B23=1.09648286 B24=1.10343185 A1=122.94725037 A2=119.15837269 A3=120.85093873 A4=114.84118063 A5=118.41437681 A6=122.1453312 A7=124.04227477 A8=121.711089 A9=104.62088933 A10=109.77407487 A11=109.71103028 A12=120.51156527 A13=120.10652246 A14=108.47340063 A15=117.39715501 A16=117.21126391 A17=113.83253456 A18=111.22548328 A19=111.20396257 A20=109.65440134 A21=107.1952444 A22=107.03911848 A23=108.43681552 D1=0.16013338 D2=0.97558774 D3=-1.30695188 D4=-176.98386093 D5=-179.59172256 D6=-178.90625315 D7=-0.55067326 D8=-179.82099138 D9=-61.24349559 D10=61.60360228 D11=-179.7958836 D12=178.31704353 D13=131.43348378 D14=47.59460848 D15=-133.22512104 D16=178.70987106 D17=-60.38739695 D18=60.01889151 D19=179.77721924 D20=-57.9881654 D21=54.56697197 D22=-122.19997828 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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) para propylium anisole arenium\\1, 1\C,-0.0210249745,0.0146679182,-0.0049217325\C,-0.0095595805,-0.019542 8702,1.4666295579\C,1.1312866456,-0.0223353531,2.1936438438\C,2.385510 342,0.012512483,1.5177207976\C,2.4478386715,0.0709407376,0.0913264377\ C,1.3106716297,0.0764009016,-0.6331760118\H,1.3684819212,0.153949902,- 1.7114563185\H,3.4248661939,0.1228088949,-0.3704720342\O,3.5378625221, -0.0074914563,2.1200160172\C,3.6419592649,-0.05674604,3.5701277145\H,4 .708009305,-0.0597588406,3.7680547506\H,3.1765584255,0.8265967569,4.00 28439646\H,3.1826494426,-0.9712133976,3.9402191049\H,1.0905512102,-0.0 631537255,3.2720283151\H,-0.9703176343,-0.0732196716,1.9633218076\C,-1 .0247652123,-1.1347706743,-0.5359561771\O,-2.1028228258,-1.2026985791, -0.0245461979\C,-0.530764805,-2.0194086667,-1.6474752985\C,-1.52544798 43,-3.0947225818,-2.0667846051\H,-1.7608314049,-3.7602812135,-1.235913 7654\H,-2.4578392875,-2.6534483592,-2.4193376454\H,-1.1015795852,-3.69 12516306,-2.8752481404\H,-0.2746769808,-1.3675440077,-2.4910634386\H,0 .4212551593,-2.450665315,-1.3158876704\H,-0.5925012453,0.901230609,-0. 3289330183\\Version=ES64L-G16RevC.01\State=1-A\HF=-539.2776247\RMSD=2. 475e-09\RMSF=5.719e-06\Dipole=1.8310079,0.8689904,0.8202918\Quadrupole =-4.8624924,-7.2940332,12.1565256,1.6222144,10.8459495,4.1137126\PG=C0 1 [X(C10H13O2)]\\@ The archive entry for this job was punched. ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 7 hours 34 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 38 minutes 5.5 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 11:46:57 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-13362/556606/Gau-16412.chk" ------------------------------------------- C10H13O2(+1) para propylium anisole arenium ------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0210249745,0.0146679182,-0.0049217325 C,0,-0.0095595805,-0.0195428702,1.4666295579 C,0,1.1312866456,-0.0223353531,2.1936438438 C,0,2.385510342,0.012512483,1.5177207976 C,0,2.4478386715,0.0709407376,0.0913264377 C,0,1.3106716297,0.0764009016,-0.6331760118 H,0,1.3684819212,0.153949902,-1.7114563185 H,0,3.4248661939,0.1228088949,-0.3704720342 O,0,3.5378625221,-0.0074914563,2.1200160172 C,0,3.6419592649,-0.05674604,3.5701277145 H,0,4.708009305,-0.0597588406,3.7680547506 H,0,3.1765584255,0.8265967569,4.0028439646 H,0,3.1826494426,-0.9712133976,3.9402191049 H,0,1.0905512102,-0.0631537255,3.2720283151 H,0,-0.9703176343,-0.0732196716,1.9633218076 C,0,-1.0247652123,-1.1347706743,-0.5359561771 O,0,-2.1028228258,-1.2026985791,-0.0245461979 C,0,-0.530764805,-2.0194086667,-1.6474752985 C,0,-1.5254479843,-3.0947225818,-2.0667846051 H,0,-1.7608314049,-3.7602812135,-1.2359137654 H,0,-2.4578392875,-2.6534483592,-2.4193376454 H,0,-1.1015795852,-3.6912516306,-2.8752481404 H,0,-0.2746769808,-1.3675440077,-2.4910634386 H,0,0.4212551593,-2.450665315,-1.3158876704 H,0,-0.5925012453,0.901230609,-0.3289330183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4737 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.6158 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.1034 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3528 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0829 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4252 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0799 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.429 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3004 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3484 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4547 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.1951 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.504 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.5237 calculate D2E/DX2 analytically ! ! R21 R(18,23) 1.0964 calculate D2E/DX2 analytically ! ! R22 R(18,24) 1.0965 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.0903 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.0901 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.8412 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 108.4734 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 108.4368 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 116.8099 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 108.0083 calculate D2E/DX2 analytically ! ! A6 A(16,1,25) 98.8201 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9473 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 116.9221 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 120.1065 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.1584 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.3255 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 120.5116 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.8509 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 124.0423 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 115.1067 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9827 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 117.8671 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 122.1453 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.1983 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.4144 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 119.3686 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 121.7111 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 104.6209 calculate D2E/DX2 analytically ! ! A24 A(9,10,12) 109.7741 calculate D2E/DX2 analytically ! ! A25 A(9,10,13) 109.711 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 110.4975 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 110.5222 calculate D2E/DX2 analytically ! ! A28 A(12,10,13) 111.494 calculate D2E/DX2 analytically ! ! A29 A(1,16,17) 117.3972 calculate D2E/DX2 analytically ! ! A30 A(1,16,18) 117.2113 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 125.3859 calculate D2E/DX2 analytically ! ! A32 A(16,18,19) 113.8325 calculate D2E/DX2 analytically ! ! A33 A(16,18,23) 107.1952 calculate D2E/DX2 analytically ! ! A34 A(16,18,24) 107.0391 calculate D2E/DX2 analytically ! ! A35 A(19,18,23) 111.1206 calculate D2E/DX2 analytically ! ! A36 A(19,18,24) 111.8676 calculate D2E/DX2 analytically ! ! A37 A(23,18,24) 105.2907 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 111.2255 calculate D2E/DX2 analytically ! ! A39 A(18,19,21) 111.204 calculate D2E/DX2 analytically ! ! A40 A(18,19,22) 109.6544 calculate D2E/DX2 analytically ! ! A41 A(20,19,21) 107.9934 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 108.359 calculate D2E/DX2 analytically ! ! A43 A(21,19,22) 108.3081 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.307 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -179.5187 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 131.4335 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -46.7783 calculate D2E/DX2 analytically ! ! D5 D(25,1,2,3) -122.2 calculate D2E/DX2 analytically ! ! D6 D(25,1,2,15) 59.5883 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.4307 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -176.9839 calculate D2E/DX2 analytically ! ! D9 D(16,1,6,5) -127.2641 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,7) 54.3213 calculate D2E/DX2 analytically ! ! D11 D(25,1,6,5) 122.5584 calculate D2E/DX2 analytically ! ! D12 D(25,1,6,7) -55.8561 calculate D2E/DX2 analytically ! ! D13 D(2,1,16,17) 47.5946 calculate D2E/DX2 analytically ! ! D14 D(2,1,16,18) -133.2251 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,17) 179.2847 calculate D2E/DX2 analytically ! ! D16 D(6,1,16,18) -1.535 calculate D2E/DX2 analytically ! ! D17 D(25,1,16,17) -65.3144 calculate D2E/DX2 analytically ! ! D18 D(25,1,16,18) 113.8659 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.1601 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) -179.0699 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,4) 178.317 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,14) -0.913 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.9756 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -178.9063 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,5) -179.7959 calculate D2E/DX2 analytically ! ! D26 D(14,3,4,9) 0.3223 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.8521 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 178.3623 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 179.0398 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) -1.7458 calculate D2E/DX2 analytically ! ! D31 D(3,4,9,10) -0.5507 calculate D2E/DX2 analytically ! ! D32 D(5,4,9,10) 179.5614 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.4119 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) 177.988 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,1) -179.5917 calculate D2E/DX2 analytically ! ! D36 D(8,5,6,7) -1.1918 calculate D2E/DX2 analytically ! ! D37 D(4,9,10,11) -179.821 calculate D2E/DX2 analytically ! ! D38 D(4,9,10,12) -61.2435 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,13) 61.6036 calculate D2E/DX2 analytically ! ! D40 D(1,16,18,19) 178.7099 calculate D2E/DX2 analytically ! ! D41 D(1,16,18,23) -57.9882 calculate D2E/DX2 analytically ! ! D42 D(1,16,18,24) 54.567 calculate D2E/DX2 analytically ! ! D43 D(17,16,18,19) -2.1828 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,23) 121.1191 calculate D2E/DX2 analytically ! ! D45 D(17,16,18,24) -126.3257 calculate D2E/DX2 analytically ! ! D46 D(16,18,19,20) -60.3874 calculate D2E/DX2 analytically ! ! D47 D(16,18,19,21) 60.0189 calculate D2E/DX2 analytically ! ! D48 D(16,18,19,22) 179.7772 calculate D2E/DX2 analytically ! ! D49 D(23,18,19,20) 178.4751 calculate D2E/DX2 analytically ! ! D50 D(23,18,19,21) -61.1186 calculate D2E/DX2 analytically ! ! D51 D(23,18,19,22) 58.6398 calculate D2E/DX2 analytically ! ! D52 D(24,18,19,20) 61.1101 calculate D2E/DX2 analytically ! ! D53 D(24,18,19,21) -178.4836 calculate D2E/DX2 analytically ! ! D54 D(24,18,19,22) -58.7253 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 -0.021025 0.014668 -0.004922 2 6 0 -0.009560 -0.019543 1.466630 3 6 0 1.131287 -0.022335 2.193644 4 6 0 2.385510 0.012512 1.517721 5 6 0 2.447839 0.070941 0.091326 6 6 0 1.310672 0.076401 -0.633176 7 1 0 1.368482 0.153950 -1.711456 8 1 0 3.424866 0.122809 -0.370472 9 8 0 3.537863 -0.007491 2.120016 10 6 0 3.641959 -0.056746 3.570128 11 1 0 4.708009 -0.059759 3.768055 12 1 0 3.176558 0.826597 4.002844 13 1 0 3.182649 -0.971213 3.940219 14 1 0 1.090551 -0.063154 3.272028 15 1 0 -0.970318 -0.073220 1.963322 16 6 0 -1.024765 -1.134771 -0.535956 17 8 0 -2.102823 -1.202699 -0.024546 18 6 0 -0.530765 -2.019409 -1.647475 19 6 0 -1.525448 -3.094723 -2.066785 20 1 0 -1.760831 -3.760281 -1.235914 21 1 0 -2.457839 -2.653448 -2.419338 22 1 0 -1.101580 -3.691252 -2.875248 23 1 0 -0.274677 -1.367544 -2.491063 24 1 0 0.421255 -2.450665 -1.315888 25 1 0 -0.592501 0.901231 -0.328933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471994 0.000000 3 C 2.482515 1.352807 0.000000 4 C 2.847781 2.395829 1.425189 0.000000 5 C 2.471380 2.817526 2.482287 1.428951 0.000000 6 C 1.473747 2.482217 2.834226 2.405352 1.348363 7 H 2.205083 3.468332 3.916267 3.388501 2.102838 8 H 3.466913 3.897497 3.443293 2.158170 1.081911 9 O 4.145061 3.607113 2.407748 1.300413 2.304319 10 C 5.118939 4.214223 2.863454 2.407454 3.680256 11 H 6.050178 5.249155 3.908083 3.234691 4.317845 12 H 5.190949 4.159289 2.859550 2.732092 4.049940 13 H 5.176836 4.149039 2.856394 2.733431 4.054628 14 H 3.461222 2.114618 1.079925 2.181797 3.460791 15 H 2.186976 1.082885 2.114800 3.386369 3.899864 16 C 1.615766 2.506935 3.651957 4.142925 3.729102 17 O 2.411690 2.829349 4.095496 4.899026 4.726955 18 C 2.663698 3.737481 4.637339 4.759394 4.032998 19 C 4.022795 4.923379 5.886345 6.148104 5.519590 20 H 4.335033 4.935972 5.839388 6.245689 5.844034 21 H 4.345839 5.294551 6.409694 6.787180 6.147472 22 H 4.810427 5.790152 6.643817 6.721298 5.962636 23 H 2.855827 4.189359 5.072751 5.005148 4.018715 24 H 2.827032 3.719995 4.326401 4.237320 3.527859 25 H 1.103432 2.100402 3.191835 3.615038 3.179570 6 7 8 9 10 6 C 0.000000 7 H 1.082610 0.000000 8 H 2.130959 2.455183 0.000000 9 O 3.542243 4.405957 2.496453 0.000000 10 C 4.808367 5.753974 3.950658 1.454677 0.000000 11 H 5.561589 6.420526 4.336726 2.021882 1.084273 12 H 5.053416 6.031154 4.436538 2.090762 1.088180 13 H 5.051509 6.041410 4.453943 2.089994 1.088202 14 H 3.913892 4.995948 4.330291 2.705469 2.568772 15 H 3.459350 4.361833 4.980227 4.511381 4.884178 16 C 2.632613 2.961458 4.626890 5.398381 6.308754 17 O 3.695737 4.090980 5.694908 6.151829 6.872948 18 C 2.968520 2.886991 4.676200 5.898774 6.963264 19 C 4.489413 4.365199 6.142931 7.259298 8.228376 20 H 4.951520 5.033880 6.535965 7.309025 8.124306 21 H 4.984388 4.798262 6.819947 7.972155 8.934433 22 H 5.004103 4.716057 6.427260 7.749011 8.789406 23 H 2.837261 2.371224 4.517154 6.135736 7.334594 24 H 2.764638 2.799595 4.066726 5.242878 6.322731 25 H 2.096420 2.513017 4.092298 4.887027 5.835328 11 12 13 14 15 11 H 0.000000 12 H 1.784963 0.000000 13 H 1.785249 1.798911 0.000000 14 H 3.651309 2.382682 2.376537 0.000000 15 H 5.958241 4.708068 4.686326 2.441310 0.000000 16 C 7.248784 6.488358 6.145342 4.485942 2.715924 17 O 7.878932 6.943326 6.611291 4.729017 2.551452 18 C 7.785432 7.332810 6.790470 5.536887 4.125374 19 C 9.061586 8.621253 7.922094 6.673589 5.067485 20 H 8.976607 8.535915 7.681748 6.490044 4.945143 21 H 9.816335 9.225051 8.665390 7.189739 5.298868 22 H 9.543193 9.274781 8.497283 7.467097 6.043107 23 H 8.106419 7.674380 7.312426 6.064529 4.690495 24 H 7.066765 6.827961 6.118883 5.215088 4.282749 25 H 6.767882 5.742445 5.998622 4.090186 2.519272 16 17 18 19 20 16 C 0.000000 17 O 1.195141 0.000000 18 C 1.504026 2.402557 0.000000 19 C 2.536835 2.843212 1.523652 0.000000 20 H 2.815145 2.850544 2.170964 1.090284 0.000000 21 H 2.811976 2.822364 2.170575 1.090124 1.763914 22 H 3.466090 3.914318 2.151352 1.090470 1.768275 23 H 2.106955 3.074573 1.096426 2.174301 3.083707 24 H 2.104958 3.097734 1.096483 2.183646 2.546172 25 H 2.091653 2.607727 3.205074 4.456250 4.890532 21 22 23 24 25 21 H 0.000000 22 H 1.767578 0.000000 23 H 2.534737 2.496194 0.000000 24 H 3.089969 2.507924 1.743133 0.000000 25 H 4.526038 5.275772 3.150105 3.638267 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 -0.647789 0.275584 -0.926535 2 6 0 0.262736 1.312697 -0.414573 3 6 0 1.523007 1.046433 -0.001160 4 6 0 2.005111 -0.293379 -0.061513 5 6 0 1.183058 -1.345737 -0.570111 6 6 0 -0.072154 -1.079849 -0.984634 7 1 0 -0.674891 -1.878200 -1.398625 8 1 0 1.607034 -2.339905 -0.619156 9 8 0 3.190378 -0.658850 0.329187 10 6 0 4.148336 0.297235 0.862390 11 1 0 5.026905 -0.295020 1.092604 12 1 0 4.380493 1.045775 0.107456 13 1 0 3.747986 0.752941 1.765847 14 1 0 2.150145 1.838102 0.381198 15 1 0 -0.128626 2.320321 -0.350010 16 6 0 -2.072276 0.430996 -0.179953 17 8 0 -2.542497 1.527841 -0.115250 18 6 0 -2.706070 -0.821567 0.359942 19 6 0 -4.030099 -0.582631 1.075045 20 1 0 -3.902600 0.081549 1.930222 21 1 0 -4.764051 -0.133099 0.406011 22 1 0 -4.429665 -1.531707 1.433831 23 1 0 -2.831325 -1.510913 -0.483422 24 1 0 -1.967873 -1.298191 1.015815 25 1 0 -0.959744 0.557735 -1.946651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1999016 0.4526623 0.4208121 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 677.8179382407 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= 2.00D-06 NBF= 402 NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402 Initial guess from the checkpoint file: "/scratch/webmo-13362/556606/Gau-16412.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= 11013168. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 426. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1448 212. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 426. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1377 839. Error on total polarization charges = 0.01628 SCF Done: E(RB3LYP) = -539.277624700 A.U. after 1 cycles NFock= 1 Conv=0.47D-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 0.15691754D+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= 2.62D+02 1.18D+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= 5.38D+01 1.25D+00. 75 vectors produced by pass 2 Test12= 2.02D-14 1.28D-09 XBig12= 5.94D-01 6.78D-02. 75 vectors produced by pass 3 Test12= 2.02D-14 1.28D-09 XBig12= 1.97D-03 3.94D-03. 75 vectors produced by pass 4 Test12= 2.02D-14 1.28D-09 XBig12= 3.17D-06 1.56D-04. 61 vectors produced by pass 5 Test12= 2.02D-14 1.28D-09 XBig12= 4.82D-09 5.31D-06. 14 vectors produced by pass 6 Test12= 2.02D-14 1.28D-09 XBig12= 6.16D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.28D-09 XBig12= 8.48D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 453 with 78 vectors. Isotropic polarizability for W= 0.000000 156.26 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 -- -19.26253 -19.18714 -10.35625 -10.33853 -10.28281 Alpha occ. eigenvalues -- -10.27983 -10.27371 -10.27169 -10.25828 -10.25466 Alpha occ. eigenvalues -- -10.23124 -10.19465 -1.18028 -1.12775 -0.94650 Alpha occ. eigenvalues -- -0.85782 -0.84998 -0.82622 -0.78969 -0.71464 Alpha occ. eigenvalues -- -0.69154 -0.68428 -0.62113 -0.60107 -0.57594 Alpha occ. eigenvalues -- -0.56873 -0.55302 -0.53638 -0.52628 -0.51270 Alpha occ. eigenvalues -- -0.50985 -0.50505 -0.48977 -0.47369 -0.45435 Alpha occ. eigenvalues -- -0.44283 -0.43128 -0.42225 -0.41028 -0.40501 Alpha occ. eigenvalues -- -0.39389 -0.37351 -0.35212 -0.31941 Alpha virt. eigenvalues -- -0.16825 -0.09227 -0.07901 -0.03463 -0.01781 Alpha virt. eigenvalues -- -0.01310 -0.00665 -0.00450 0.00258 0.01139 Alpha virt. eigenvalues -- 0.01392 0.02034 0.02374 0.03029 0.03401 Alpha virt. eigenvalues -- 0.04163 0.04637 0.05380 0.05926 0.06596 Alpha virt. eigenvalues -- 0.06646 0.07358 0.08224 0.08737 0.09240 Alpha virt. eigenvalues -- 0.09582 0.09927 0.10435 0.10625 0.11222 Alpha virt. eigenvalues -- 0.11685 0.11977 0.12356 0.12715 0.13607 Alpha virt. eigenvalues -- 0.14052 0.14447 0.14862 0.15715 0.15882 Alpha virt. eigenvalues -- 0.16191 0.16576 0.17428 0.17808 0.18121 Alpha virt. eigenvalues -- 0.18449 0.18630 0.19454 0.19731 0.20044 Alpha virt. eigenvalues -- 0.20155 0.20996 0.21518 0.21876 0.22141 Alpha virt. eigenvalues -- 0.22748 0.23370 0.23563 0.23933 0.24083 Alpha virt. eigenvalues -- 0.24687 0.25213 0.26670 0.27103 0.28289 Alpha virt. eigenvalues -- 0.28793 0.29587 0.29688 0.29971 0.31565 Alpha virt. eigenvalues -- 0.32794 0.33166 0.34056 0.36682 0.37006 Alpha virt. eigenvalues -- 0.38443 0.39289 0.40974 0.41646 0.42057 Alpha virt. eigenvalues -- 0.44061 0.44439 0.46066 0.46546 0.46669 Alpha virt. eigenvalues -- 0.46889 0.47944 0.48477 0.49519 0.50392 Alpha virt. eigenvalues -- 0.51073 0.51677 0.51966 0.52491 0.54327 Alpha virt. eigenvalues -- 0.54987 0.55621 0.56079 0.56164 0.57368 Alpha virt. eigenvalues -- 0.58286 0.59405 0.59726 0.60812 0.60896 Alpha virt. eigenvalues -- 0.61365 0.61995 0.62714 0.63912 0.64305 Alpha virt. eigenvalues -- 0.64826 0.66200 0.66660 0.67652 0.68575 Alpha virt. eigenvalues -- 0.69127 0.69600 0.70160 0.70652 0.71746 Alpha virt. eigenvalues -- 0.73125 0.73795 0.74847 0.75518 0.76167 Alpha virt. eigenvalues -- 0.77053 0.78495 0.79149 0.79898 0.81296 Alpha virt. eigenvalues -- 0.83446 0.85996 0.86812 0.87425 0.89112 Alpha virt. eigenvalues -- 0.91315 0.91835 0.92430 0.94006 0.96191 Alpha virt. eigenvalues -- 0.98017 1.00113 1.00403 1.01412 1.02704 Alpha virt. eigenvalues -- 1.05580 1.05922 1.08539 1.09146 1.10008 Alpha virt. eigenvalues -- 1.10332 1.12100 1.13407 1.14498 1.14961 Alpha virt. eigenvalues -- 1.16073 1.17031 1.18227 1.19310 1.20857 Alpha virt. eigenvalues -- 1.22132 1.24600 1.25017 1.26026 1.27646 Alpha virt. eigenvalues -- 1.28993 1.29170 1.30358 1.31012 1.31384 Alpha virt. eigenvalues -- 1.32031 1.32706 1.34304 1.35556 1.38408 Alpha virt. eigenvalues -- 1.39258 1.42407 1.44008 1.44346 1.46041 Alpha virt. eigenvalues -- 1.50243 1.51890 1.54148 1.55489 1.57303 Alpha virt. eigenvalues -- 1.59670 1.60921 1.63560 1.65554 1.67725 Alpha virt. eigenvalues -- 1.69381 1.71467 1.72021 1.75338 1.75855 Alpha virt. eigenvalues -- 1.78023 1.78539 1.78922 1.81746 1.85665 Alpha virt. eigenvalues -- 1.87927 1.90871 1.93290 1.95135 1.97218 Alpha virt. eigenvalues -- 2.00826 2.04666 2.08064 2.11439 2.11703 Alpha virt. eigenvalues -- 2.13497 2.14702 2.16069 2.16977 2.17581 Alpha virt. eigenvalues -- 2.19330 2.23164 2.25723 2.28229 2.29028 Alpha virt. eigenvalues -- 2.29790 2.31073 2.31809 2.33195 2.33898 Alpha virt. eigenvalues -- 2.34055 2.39590 2.41730 2.42512 2.46340 Alpha virt. eigenvalues -- 2.46376 2.50391 2.54879 2.56273 2.57952 Alpha virt. eigenvalues -- 2.58911 2.61166 2.61842 2.65729 2.67161 Alpha virt. eigenvalues -- 2.70354 2.71135 2.72785 2.75017 2.76235 Alpha virt. eigenvalues -- 2.77889 2.80111 2.80846 2.82151 2.83583 Alpha virt. eigenvalues -- 2.85945 2.89939 2.91260 2.92787 2.94380 Alpha virt. eigenvalues -- 2.99236 3.01069 3.02494 3.06155 3.07284 Alpha virt. eigenvalues -- 3.07803 3.10024 3.11692 3.12645 3.17809 Alpha virt. eigenvalues -- 3.19275 3.21046 3.22228 3.22709 3.23539 Alpha virt. eigenvalues -- 3.26912 3.28004 3.29022 3.29258 3.30487 Alpha virt. eigenvalues -- 3.33018 3.34856 3.34931 3.37357 3.37766 Alpha virt. eigenvalues -- 3.39795 3.40025 3.42157 3.43445 3.44708 Alpha virt. eigenvalues -- 3.45772 3.47605 3.49858 3.50697 3.52147 Alpha virt. eigenvalues -- 3.52723 3.53170 3.55090 3.56656 3.57164 Alpha virt. eigenvalues -- 3.59063 3.61539 3.63035 3.65100 3.66210 Alpha virt. eigenvalues -- 3.68101 3.69025 3.72845 3.73543 3.76115 Alpha virt. eigenvalues -- 3.77193 3.82298 3.83810 3.84403 3.87206 Alpha virt. eigenvalues -- 3.89970 3.92871 3.93631 3.94140 4.04177 Alpha virt. eigenvalues -- 4.07058 4.11806 4.12750 4.17305 4.20742 Alpha virt. eigenvalues -- 4.21628 4.22433 4.27281 4.35785 4.45630 Alpha virt. eigenvalues -- 4.47944 4.54638 4.63402 4.79599 4.95186 Alpha virt. eigenvalues -- 5.05055 5.07632 5.27490 5.38557 5.88907 Alpha virt. eigenvalues -- 5.98194 6.78112 6.80542 6.88684 6.95106 Alpha virt. eigenvalues -- 6.97774 7.01395 7.17633 7.19520 7.34281 Alpha virt. eigenvalues -- 7.44141 23.66681 23.84905 23.87061 23.90342 Alpha virt. eigenvalues -- 23.93538 23.95527 23.99105 24.01385 24.05943 Alpha virt. eigenvalues -- 24.21847 49.95786 49.97073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.177869 -1.938836 0.440535 -1.714972 1.206509 -1.706759 2 C -1.938836 8.291264 -0.822651 0.641715 -1.536196 1.085890 3 C 0.440535 -0.822651 7.308497 -0.341908 -0.164908 -1.057753 4 C -1.714972 0.641715 -0.341908 6.665980 -0.759482 0.791642 5 C 1.206509 -1.536196 -0.164908 -0.759482 8.342007 -0.901832 6 C -1.706759 1.085890 -1.057753 0.791642 -0.901832 7.481100 7 H -0.066181 -0.002648 0.003592 0.010165 -0.012201 0.408650 8 H 0.013387 -0.001252 0.008976 -0.078766 0.464999 -0.053013 9 O -0.020659 0.013085 0.135267 0.479638 -0.585628 -0.013427 10 C -0.017570 -0.062856 -0.175281 -0.041366 0.113282 0.040437 11 H -0.000325 0.004420 0.005384 0.006643 -0.008098 -0.000005 12 H 0.000058 -0.000627 0.006236 -0.019236 0.008986 -0.001406 13 H 0.002065 0.010979 0.000914 -0.027045 0.009600 -0.002112 14 H 0.029610 -0.025065 0.477936 -0.112495 -0.002248 -0.005268 15 H -0.030138 0.434104 -0.052274 0.007663 -0.009619 0.015624 16 C -1.595952 0.143619 0.217126 0.170900 0.048063 0.565037 17 O -0.126795 0.030604 0.038700 0.002934 0.003929 -0.090718 18 C 0.161892 0.106644 -0.073447 0.002820 -0.034561 -0.068218 19 C -0.088977 -0.015803 0.006576 -0.004924 0.006612 -0.068354 20 H -0.001158 -0.002166 0.000288 -0.000026 0.000099 0.000950 21 H -0.000930 0.000763 0.000043 -0.000052 -0.000369 0.002516 22 H 0.005612 -0.000300 0.000124 -0.000157 0.000918 -0.002997 23 H 0.001639 -0.006652 0.005017 -0.001999 0.027422 -0.042311 24 H 0.038375 -0.008994 0.000777 -0.005099 -0.020984 0.023845 25 H 0.555721 -0.038669 -0.002546 -0.010357 0.009775 -0.100559 7 8 9 10 11 12 1 C -0.066181 0.013387 -0.020659 -0.017570 -0.000325 0.000058 2 C -0.002648 -0.001252 0.013085 -0.062856 0.004420 -0.000627 3 C 0.003592 0.008976 0.135267 -0.175281 0.005384 0.006236 4 C 0.010165 -0.078766 0.479638 -0.041366 0.006643 -0.019236 5 C -0.012201 0.464999 -0.585628 0.113282 -0.008098 0.008986 6 C 0.408650 -0.053013 -0.013427 0.040437 -0.000005 -0.001406 7 H 0.505265 -0.006133 -0.000533 -0.000020 -0.000000 -0.000002 8 H -0.006133 0.496947 0.010173 -0.000671 -0.000021 0.000074 9 O -0.000533 0.010173 8.223346 0.186665 -0.036220 -0.023714 10 C -0.000020 -0.000671 0.186665 4.915565 0.404008 0.407463 11 H -0.000000 -0.000021 -0.036220 0.404008 0.484220 -0.019481 12 H -0.000002 0.000074 -0.023714 0.407463 -0.019481 0.492114 13 H -0.000001 0.000068 -0.023366 0.407188 -0.019462 -0.031974 14 H 0.000075 -0.000205 -0.004514 0.000433 0.000282 -0.001068 15 H -0.000199 0.000065 -0.000265 0.000219 -0.000001 0.000025 16 C 0.017439 -0.000355 -0.002014 -0.001446 -0.000019 0.000072 17 O -0.000122 0.000010 -0.000006 -0.000124 0.000000 -0.000004 18 C -0.011645 -0.000267 -0.001174 -0.000316 -0.000007 -0.000059 19 C 0.000778 -0.000171 -0.000080 -0.000342 -0.000000 -0.000000 20 H 0.000006 0.000000 0.000001 0.000004 0.000000 0.000000 21 H -0.000033 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000031 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.001761 0.000007 0.000021 0.000014 0.000000 0.000000 24 H -0.002008 0.000021 -0.000030 0.000013 -0.000000 -0.000000 25 H -0.003248 -0.000219 0.000201 -0.000026 -0.000000 -0.000009 13 14 15 16 17 18 1 C 0.002065 0.029610 -0.030138 -1.595952 -0.126795 0.161892 2 C 0.010979 -0.025065 0.434104 0.143619 0.030604 0.106644 3 C 0.000914 0.477936 -0.052274 0.217126 0.038700 -0.073447 4 C -0.027045 -0.112495 0.007663 0.170900 0.002934 0.002820 5 C 0.009600 -0.002248 -0.009619 0.048063 0.003929 -0.034561 6 C -0.002112 -0.005268 0.015624 0.565037 -0.090718 -0.068218 7 H -0.000001 0.000075 -0.000199 0.017439 -0.000122 -0.011645 8 H 0.000068 -0.000205 0.000065 -0.000355 0.000010 -0.000267 9 O -0.023366 -0.004514 -0.000265 -0.002014 -0.000006 -0.001174 10 C 0.407188 0.000433 0.000219 -0.001446 -0.000124 -0.000316 11 H -0.019462 0.000282 -0.000001 -0.000019 0.000000 -0.000007 12 H -0.031974 -0.001068 0.000025 0.000072 -0.000004 -0.000059 13 H 0.492693 -0.001119 0.000037 -0.000042 0.000005 0.000203 14 H -0.001119 0.505397 -0.005669 -0.003151 0.000093 0.000398 15 H 0.000037 -0.005669 0.483094 -0.017849 0.005123 0.003348 16 C -0.000042 -0.003151 -0.017849 6.177332 0.425085 -0.181783 17 O 0.000005 0.000093 0.005123 0.425085 8.114837 0.019897 18 C 0.000203 0.000398 0.003348 -0.181783 0.019897 5.401474 19 C 0.000007 -0.000043 0.000480 -0.016599 -0.017542 0.093517 20 H -0.000000 -0.000000 0.000017 -0.007518 0.000087 -0.048291 21 H 0.000000 0.000000 -0.000006 0.003291 0.000349 -0.039139 22 H 0.000000 0.000000 -0.000001 0.014037 0.000585 -0.020283 23 H -0.000000 -0.000001 0.000029 -0.043798 -0.001527 0.394813 24 H -0.000000 -0.000004 -0.000035 -0.058613 -0.001420 0.423579 25 H 0.000005 -0.000234 -0.003664 -0.094297 -0.006664 0.010602 19 20 21 22 23 24 1 C -0.088977 -0.001158 -0.000930 0.005612 0.001639 0.038375 2 C -0.015803 -0.002166 0.000763 -0.000300 -0.006652 -0.008994 3 C 0.006576 0.000288 0.000043 0.000124 0.005017 0.000777 4 C -0.004924 -0.000026 -0.000052 -0.000157 -0.001999 -0.005099 5 C 0.006612 0.000099 -0.000369 0.000918 0.027422 -0.020984 6 C -0.068354 0.000950 0.002516 -0.002997 -0.042311 0.023845 7 H 0.000778 0.000006 -0.000033 0.000031 0.001761 -0.002008 8 H -0.000171 0.000000 -0.000000 -0.000000 0.000007 0.000021 9 O -0.000080 0.000001 -0.000000 -0.000000 0.000021 -0.000030 10 C -0.000342 0.000004 0.000000 0.000000 0.000014 0.000013 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 H 0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000043 -0.000000 0.000000 0.000000 -0.000001 -0.000004 15 H 0.000480 0.000017 -0.000006 -0.000001 0.000029 -0.000035 16 C -0.016599 -0.007518 0.003291 0.014037 -0.043798 -0.058613 17 O -0.017542 0.000087 0.000349 0.000585 -0.001527 -0.001420 18 C 0.093517 -0.048291 -0.039139 -0.020283 0.394813 0.423579 19 C 5.484413 0.431110 0.407156 0.380054 0.003510 -0.050305 20 H 0.431110 0.537424 -0.027983 -0.025410 0.006514 -0.005525 21 H 0.407156 -0.027983 0.534356 -0.025347 -0.004835 0.006392 22 H 0.380054 -0.025410 -0.025347 0.543604 -0.004645 -0.004343 23 H 0.003510 0.006514 -0.004835 -0.004645 0.537858 -0.034084 24 H -0.050305 -0.005525 0.006392 -0.004343 -0.034084 0.534628 25 H -0.001796 -0.000011 0.000045 0.000006 -0.000569 0.000252 25 1 C 0.555721 2 C -0.038669 3 C -0.002546 4 C -0.010357 5 C 0.009775 6 C -0.100559 7 H -0.003248 8 H -0.000219 9 O 0.000201 10 C -0.000026 11 H -0.000000 12 H -0.000009 13 H 0.000005 14 H -0.000234 15 H -0.003664 16 C -0.094297 17 O -0.006664 18 C 0.010602 19 C -0.001796 20 H -0.000011 21 H 0.000045 22 H 0.000006 23 H -0.000569 24 H 0.000252 25 H 0.482373 Mulliken charges: 1 1 C 0.675980 2 C -0.300372 3 C 0.034780 4 C 0.337783 5 C -0.206074 6 C -0.300958 7 H 0.157212 8 H 0.146344 9 O -0.336765 10 C -0.175274 11 H 0.178684 12 H 0.182553 13 H 0.181358 14 H 0.146860 15 H 0.169891 16 C 0.241433 17 O -0.397315 18 C -0.139996 19 C -0.549274 20 H 0.141586 21 H 0.143782 22 H 0.138515 23 H 0.161816 24 H 0.163563 25 H 0.203888 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.879869 2 C -0.130481 3 C 0.181640 4 C 0.337783 5 C -0.059730 6 C -0.143746 9 O -0.336765 10 C 0.367321 16 C 0.241433 17 O -0.397315 18 C 0.185383 19 C -0.125391 APT charges: 1 1 C -0.696287 2 C 0.364450 3 C -0.493329 4 C 1.411869 5 C -0.455647 6 C 0.295505 7 H 0.083306 8 H 0.105722 9 O -1.200185 10 C 0.580578 11 H 0.042406 12 H 0.007849 13 H 0.007706 14 H 0.103615 15 H 0.106694 16 C 1.454745 17 O -0.925595 18 C -0.088770 19 C 0.078642 20 H -0.001752 21 H 0.001843 22 H -0.016692 23 H 0.022012 24 H 0.001159 25 H 0.210155 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.486132 2 C 0.471144 3 C -0.389714 4 C 1.411869 5 C -0.349925 6 C 0.378811 9 O -1.200185 10 C 0.638539 16 C 1.454745 17 O -0.925595 18 C -0.065599 19 C 0.062042 Electronic spatial extent (au): = 2715.3039 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3326 Y= -1.4132 Z= -0.6718 Tot= 5.5574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0830 YY= -62.7822 ZZ= -63.6820 XY= 12.6384 XZ= 6.4435 YZ= 2.0588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.0994 YY= -8.5998 ZZ= -9.4996 XY= 12.6384 XZ= 6.4435 YZ= 2.0588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 110.1288 YYY= -5.5673 ZZZ= -0.0585 XYY= 16.6182 XXY= -7.6200 XXZ= 29.0929 XZZ= 1.5948 YZZ= 0.4817 YYZ= -3.7932 XYZ= 4.4804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2157.5805 YYYY= -440.8207 ZZZZ= -264.4859 XXXY= 110.9482 XXXZ= 111.2731 YYYX= 11.0455 YYYZ= 11.8365 ZZZX= 29.1160 ZZZY= 0.3486 XXYY= -537.6842 XXZZ= -463.8193 YYZZ= -120.7203 XXYZ= 4.9835 YYXZ= 3.3521 ZZXY= -0.1069 N-N= 6.778179382407D+02 E-N=-2.597046231800D+03 KE= 5.369986661132D+02 Exact polarizability: 227.829 -9.221 137.681 14.200 3.558 103.259 Approx polarizability: 271.859 -26.756 184.840 26.847 3.819 136.097 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 --- -22.4874 -0.0008 -0.0005 -0.0004 17.5583 26.3507 Low frequencies --- 36.9930 61.0977 98.6924 Diagonal vibrational polarizability: 116.3855788 10.9032733 117.5416665 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 19.2320 60.8527 98.3608 Red. masses -- 3.7668 4.8576 1.8850 Frc consts -- 0.0008 0.0106 0.0107 IR Inten -- 1.1326 6.6956 2.4717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.10 -0.02 -0.03 -0.07 -0.01 -0.01 0.02 2 6 -0.01 0.02 -0.06 0.02 0.01 -0.23 0.00 -0.01 -0.01 3 6 -0.03 -0.00 -0.01 0.03 0.03 -0.23 0.02 0.00 -0.04 4 6 -0.04 -0.00 -0.02 -0.01 0.01 -0.05 0.02 0.01 -0.06 5 6 -0.02 0.02 -0.11 -0.01 -0.01 0.00 0.03 0.01 -0.08 6 6 0.00 0.04 -0.15 -0.02 -0.04 -0.00 0.01 -0.00 -0.01 7 1 0.02 0.06 -0.21 -0.03 -0.06 0.07 0.00 -0.01 0.00 8 1 -0.01 0.02 -0.14 -0.02 -0.02 0.08 0.04 0.01 -0.11 9 8 -0.07 -0.03 0.05 -0.06 0.02 0.08 0.02 0.00 -0.06 10 6 -0.12 -0.06 0.19 -0.11 0.04 0.14 -0.04 -0.02 0.09 11 1 -0.15 -0.08 0.26 -0.17 0.03 0.36 -0.05 -0.02 0.14 12 1 -0.03 -0.03 0.25 0.05 -0.05 0.10 0.03 0.03 0.15 13 1 -0.21 -0.10 0.17 -0.25 0.15 0.02 -0.13 -0.07 0.07 14 1 -0.04 -0.01 0.04 0.04 0.07 -0.32 0.02 0.00 -0.06 15 1 -0.00 0.02 -0.05 0.04 0.02 -0.31 -0.00 -0.01 0.00 16 6 0.01 0.01 -0.05 0.06 -0.00 0.09 0.01 -0.01 0.06 17 8 -0.05 -0.02 -0.11 0.17 0.03 0.30 -0.01 -0.01 0.01 18 6 0.12 0.01 0.08 -0.03 -0.03 -0.08 0.05 0.02 0.16 19 6 0.19 -0.01 0.22 -0.00 -0.03 -0.03 -0.09 0.02 -0.10 20 1 0.27 0.01 0.19 0.06 -0.16 0.06 -0.33 0.27 -0.26 21 1 0.10 -0.06 0.29 0.03 0.12 0.04 -0.06 -0.28 -0.34 22 1 0.26 -0.02 0.29 -0.07 -0.05 -0.16 -0.01 0.05 0.10 23 1 0.05 -0.03 0.12 -0.09 0.09 -0.17 0.26 -0.16 0.28 24 1 0.21 0.06 0.01 -0.06 -0.17 -0.15 0.00 0.23 0.37 25 1 -0.03 0.08 -0.08 -0.14 -0.12 -0.05 -0.04 -0.01 0.03 4 5 6 A A A Frequencies -- 111.5103 152.9404 169.0105 Red. masses -- 2.8748 1.8745 1.5361 Frc consts -- 0.0211 0.0258 0.0259 IR Inten -- 1.5024 3.7109 1.5692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.05 -0.01 0.03 0.08 0.00 -0.02 -0.02 2 6 -0.03 -0.06 0.07 0.03 0.04 0.01 -0.03 -0.03 0.05 3 6 -0.01 -0.02 0.02 0.07 0.04 -0.08 -0.04 -0.02 0.06 4 6 0.06 0.01 -0.08 0.04 0.03 -0.05 -0.01 -0.01 0.02 5 6 0.09 -0.01 -0.09 0.00 0.03 0.01 0.03 0.00 -0.06 6 6 0.04 -0.06 0.02 -0.02 0.03 0.09 0.04 -0.01 -0.09 7 1 0.03 -0.08 0.06 -0.05 0.02 0.16 0.07 0.00 -0.17 8 1 0.13 0.01 -0.15 -0.01 0.02 0.03 0.06 0.02 -0.11 9 8 0.09 0.05 -0.13 0.03 -0.01 -0.04 -0.02 0.01 0.05 10 6 -0.05 0.05 0.13 0.05 -0.08 0.05 0.01 0.04 -0.06 11 1 -0.01 0.10 0.09 -0.16 -0.21 0.50 -0.15 -0.02 0.39 12 1 -0.06 0.23 0.31 0.46 -0.32 -0.06 0.32 -0.30 -0.31 13 1 -0.19 -0.18 0.19 -0.15 0.23 -0.20 -0.12 0.48 -0.33 14 1 -0.03 -0.01 0.03 0.10 0.05 -0.17 -0.07 -0.02 0.10 15 1 -0.07 -0.08 0.11 0.05 0.04 0.00 -0.06 -0.05 0.09 16 6 -0.02 -0.05 -0.01 -0.04 0.02 0.00 0.01 -0.04 -0.00 17 8 0.03 -0.02 -0.03 -0.10 -0.00 -0.06 0.04 -0.03 0.03 18 6 -0.14 -0.00 -0.04 -0.02 -0.01 -0.02 -0.02 -0.01 0.01 19 6 -0.05 0.15 0.08 -0.02 -0.07 0.02 -0.01 0.08 0.00 20 1 0.14 0.01 0.16 0.00 -0.19 0.11 0.01 0.15 -0.05 21 1 -0.01 0.38 0.19 -0.01 0.03 0.08 -0.00 0.05 -0.03 22 1 -0.20 0.18 -0.02 -0.03 -0.11 -0.11 -0.04 0.12 0.09 23 1 -0.30 0.08 -0.09 -0.04 0.04 -0.05 -0.04 -0.03 0.04 24 1 -0.16 -0.16 -0.14 -0.01 -0.04 -0.06 -0.04 -0.01 0.03 25 1 0.04 -0.08 0.04 0.02 0.01 0.06 -0.00 0.02 -0.01 7 8 9 A A A Frequencies -- 201.2627 218.5444 248.2819 Red. masses -- 1.2296 3.3554 3.7258 Frc consts -- 0.0293 0.0944 0.1353 IR Inten -- 0.2612 4.9648 4.5699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 0.11 2 6 -0.00 0.00 0.01 0.00 0.04 -0.05 0.08 -0.03 0.07 3 6 -0.00 0.00 0.01 0.05 0.10 -0.12 0.13 -0.08 -0.12 4 6 0.00 0.00 -0.00 0.03 0.08 -0.00 0.06 -0.10 -0.05 5 6 -0.01 -0.00 0.03 0.07 0.09 -0.07 0.06 -0.04 -0.15 6 6 -0.01 -0.00 0.04 0.06 0.04 -0.06 0.02 0.01 -0.03 7 1 -0.02 -0.01 0.07 0.10 0.03 -0.10 -0.00 0.05 -0.08 8 1 -0.02 -0.01 0.05 0.10 0.10 -0.09 0.03 -0.05 -0.26 9 8 0.02 0.01 -0.04 -0.05 -0.01 0.17 0.00 -0.07 0.18 10 6 0.00 -0.01 0.02 0.16 -0.13 0.00 -0.09 0.16 -0.05 11 1 -0.02 -0.03 0.06 0.19 -0.21 -0.34 0.06 0.35 -0.11 12 1 0.05 -0.01 0.03 -0.02 -0.04 0.04 -0.34 0.12 -0.16 13 1 -0.04 -0.01 -0.00 0.45 -0.23 0.18 -0.05 0.17 -0.04 14 1 0.00 0.00 -0.00 0.05 0.12 -0.15 0.17 -0.09 -0.16 15 1 -0.00 0.00 0.01 -0.02 0.03 -0.04 0.11 -0.03 0.16 16 6 -0.01 0.00 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.03 17 8 0.01 0.01 0.03 -0.08 -0.11 0.02 -0.03 0.09 -0.05 18 6 -0.04 -0.01 -0.09 -0.10 -0.08 0.01 -0.08 0.06 -0.01 19 6 0.03 -0.00 0.03 -0.06 0.10 0.04 -0.07 -0.11 0.06 20 1 0.03 0.41 -0.30 0.02 0.22 -0.07 -0.13 -0.05 0.03 21 1 -0.20 -0.48 -0.04 -0.06 0.05 0.00 -0.21 -0.27 0.10 22 1 0.32 0.06 0.52 -0.11 0.18 0.20 0.13 -0.16 0.13 23 1 -0.11 0.03 -0.12 -0.19 -0.06 0.01 -0.08 0.13 -0.07 24 1 -0.01 -0.06 -0.16 -0.13 -0.14 -0.00 -0.05 0.01 -0.08 25 1 0.04 -0.01 -0.01 -0.05 0.02 0.03 0.03 0.06 0.11 10 11 12 A A A Frequencies -- 273.6041 326.7494 376.0706 Red. masses -- 3.5932 5.0160 4.1722 Frc consts -- 0.1585 0.3155 0.3477 IR Inten -- 11.6272 30.8664 4.7439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 -0.07 0.05 0.09 -0.18 0.06 0.04 -0.01 2 6 -0.08 -0.06 -0.08 0.13 0.01 -0.17 -0.00 0.04 0.16 3 6 -0.10 0.02 0.06 0.04 -0.11 0.09 0.09 0.09 -0.12 4 6 0.01 0.06 0.03 0.06 -0.10 0.12 -0.04 0.04 -0.00 5 6 0.08 0.03 -0.04 -0.03 -0.04 0.14 -0.10 0.00 0.19 6 6 0.05 -0.07 -0.04 0.07 0.10 -0.16 0.05 0.07 -0.15 7 1 0.13 -0.12 -0.06 0.13 0.13 -0.31 0.09 0.13 -0.34 8 1 0.16 0.07 -0.08 -0.15 -0.10 0.19 -0.14 -0.02 0.37 9 8 0.02 0.06 0.01 0.17 -0.02 -0.08 -0.04 -0.00 -0.07 10 6 0.14 -0.08 0.03 0.04 0.08 0.04 -0.07 -0.02 -0.01 11 1 0.07 -0.22 -0.02 0.06 0.15 0.16 -0.07 -0.01 0.00 12 1 0.22 -0.08 0.06 0.07 0.09 0.07 -0.05 0.02 0.04 13 1 0.23 -0.07 0.07 -0.11 0.04 -0.01 -0.12 -0.07 -0.01 14 1 -0.18 0.05 0.13 0.04 -0.11 0.08 0.15 0.09 -0.22 15 1 -0.13 -0.08 -0.13 0.31 0.09 -0.34 -0.10 -0.01 0.33 16 6 -0.06 0.08 -0.00 -0.10 0.02 0.03 0.06 -0.10 -0.02 17 8 0.12 0.16 -0.04 -0.17 -0.03 0.08 0.22 -0.03 -0.10 18 6 -0.08 0.11 0.04 -0.11 -0.01 0.04 -0.10 -0.04 0.06 19 6 -0.11 -0.16 0.09 -0.13 0.00 0.07 -0.12 -0.06 0.08 20 1 -0.23 -0.24 0.16 -0.13 -0.01 0.07 -0.15 -0.08 0.10 21 1 -0.23 -0.26 0.16 -0.15 -0.01 0.08 -0.16 -0.09 0.09 22 1 0.10 -0.29 0.00 -0.10 -0.01 0.06 -0.07 -0.09 0.06 23 1 -0.01 0.10 0.03 -0.13 0.00 0.04 -0.11 -0.08 0.10 24 1 -0.03 0.15 0.01 -0.11 -0.01 0.04 -0.12 -0.05 0.08 25 1 -0.09 -0.16 -0.07 -0.14 0.12 -0.11 0.08 0.22 0.04 13 14 15 A A A Frequencies -- 410.4662 480.6922 496.4695 Red. masses -- 3.6192 2.5576 4.0944 Frc consts -- 0.3593 0.3482 0.5946 IR Inten -- 2.1046 2.5123 13.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.05 -0.00 -0.06 0.11 -0.07 0.10 0.01 2 6 0.12 0.12 -0.16 -0.03 -0.03 -0.01 0.00 0.05 -0.02 3 6 -0.00 0.06 0.18 -0.02 0.01 -0.04 -0.06 -0.14 -0.01 4 6 -0.05 0.03 0.04 -0.06 -0.00 0.07 -0.02 -0.11 -0.04 5 6 0.05 0.06 -0.10 -0.01 -0.05 0.06 -0.15 -0.07 -0.10 6 6 0.01 0.02 0.10 0.05 -0.05 -0.11 -0.18 0.09 0.02 7 1 -0.09 0.03 0.24 0.15 0.02 -0.41 -0.33 0.14 0.14 8 1 0.13 0.10 -0.19 0.09 -0.00 -0.05 -0.33 -0.15 -0.15 9 8 -0.07 -0.05 -0.04 -0.01 0.05 -0.04 0.04 0.14 0.05 10 6 -0.13 -0.03 -0.07 0.01 -0.01 0.00 0.21 0.10 0.10 11 1 -0.10 0.03 -0.03 -0.02 -0.06 -0.01 0.11 -0.08 0.02 12 1 -0.16 -0.06 -0.10 0.06 0.02 0.05 0.29 0.08 0.11 13 1 -0.15 0.00 -0.09 0.01 -0.04 0.02 0.30 0.10 0.13 14 1 0.02 0.02 0.22 0.03 0.03 -0.18 0.03 -0.22 0.03 15 1 0.21 0.18 -0.48 -0.05 -0.04 -0.09 0.13 0.10 -0.02 16 6 0.10 -0.05 0.10 0.07 0.06 0.23 0.09 -0.06 0.05 17 8 0.08 -0.06 -0.10 -0.06 0.02 -0.07 0.12 -0.03 -0.09 18 6 -0.06 -0.05 0.03 0.05 0.03 0.00 -0.01 -0.07 0.03 19 6 -0.08 -0.03 0.04 0.05 0.02 -0.05 -0.02 -0.01 0.00 20 1 -0.11 0.01 0.01 -0.01 0.09 -0.10 -0.04 0.02 -0.02 21 1 -0.11 -0.10 0.02 0.07 -0.05 -0.13 0.01 -0.03 -0.04 22 1 -0.04 -0.03 0.09 0.05 0.04 0.01 -0.05 0.01 0.03 23 1 -0.17 0.10 -0.08 -0.07 0.42 -0.31 -0.10 0.05 -0.05 24 1 -0.15 -0.28 -0.04 -0.03 -0.38 -0.22 -0.07 -0.23 -0.02 25 1 -0.06 -0.11 0.06 -0.23 -0.02 0.19 -0.14 0.10 0.04 16 17 18 A A A Frequencies -- 562.5755 576.0500 605.5251 Red. masses -- 2.1776 4.4870 6.6567 Frc consts -- 0.4061 0.8773 1.4380 IR Inten -- 46.7929 21.2248 17.5202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.16 -0.21 -0.03 0.08 0.04 -0.12 -0.05 2 6 0.04 0.05 -0.01 -0.06 -0.11 -0.05 0.25 -0.24 0.03 3 6 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.28 0.12 0.14 4 6 -0.11 -0.05 0.14 0.09 0.01 0.17 -0.02 0.13 0.02 5 6 0.00 -0.07 -0.03 -0.06 0.24 0.01 -0.22 0.15 -0.07 6 6 0.01 -0.02 -0.02 -0.10 0.11 -0.00 -0.27 -0.22 -0.12 7 1 0.07 0.09 -0.31 0.11 0.04 -0.16 -0.23 -0.29 -0.03 8 1 0.14 0.00 -0.35 -0.06 0.25 -0.27 -0.07 0.21 0.03 9 8 -0.03 0.08 -0.05 0.16 -0.18 -0.01 -0.05 0.09 -0.00 10 6 0.02 0.00 0.00 -0.00 0.02 0.00 0.04 0.06 0.02 11 1 -0.04 -0.09 -0.03 0.13 0.26 0.09 -0.01 -0.04 -0.02 12 1 0.09 0.03 0.05 -0.15 0.02 -0.04 0.09 0.05 0.04 13 1 0.05 -0.02 0.03 -0.18 -0.01 -0.06 0.09 0.05 0.05 14 1 0.21 0.00 -0.35 -0.09 0.22 -0.30 0.22 0.18 0.10 15 1 0.16 0.12 -0.34 0.03 -0.07 -0.23 0.15 -0.28 -0.11 16 6 -0.06 -0.02 -0.12 -0.07 -0.04 0.01 0.03 0.01 -0.02 17 8 0.02 0.01 0.03 0.11 0.05 -0.06 -0.05 -0.03 0.03 18 6 -0.02 -0.01 -0.04 0.01 -0.10 -0.01 -0.00 0.03 0.00 19 6 0.01 -0.00 0.01 0.06 -0.00 -0.03 -0.01 -0.00 0.01 20 1 0.11 -0.04 0.02 0.15 0.05 -0.08 -0.06 -0.02 0.03 21 1 -0.02 0.06 0.08 0.13 0.07 -0.06 -0.04 -0.03 0.01 22 1 0.00 0.00 0.01 -0.07 0.08 0.04 0.03 -0.03 -0.02 23 1 0.12 -0.28 0.17 0.07 -0.13 0.01 -0.03 0.03 0.01 24 1 0.05 0.31 0.12 0.06 0.00 0.01 -0.01 0.01 -0.00 25 1 0.18 -0.02 0.09 -0.26 -0.01 0.09 0.17 0.18 -0.00 19 20 21 A A A Frequencies -- 691.7127 758.9054 787.8650 Red. masses -- 3.1700 1.8593 5.2198 Frc consts -- 0.8936 0.6309 1.9090 IR Inten -- 157.1817 9.0897 9.0563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 -0.00 -0.03 0.12 0.06 -0.02 0.02 2 6 -0.07 0.01 0.03 0.00 0.03 -0.07 -0.08 0.28 0.01 3 6 -0.04 0.01 -0.05 -0.03 0.01 0.03 -0.03 0.26 0.04 4 6 -0.01 -0.03 0.12 0.04 0.02 -0.10 0.01 0.00 -0.02 5 6 -0.01 0.04 -0.03 -0.04 -0.00 0.04 -0.07 -0.17 -0.04 6 6 -0.03 0.00 0.04 -0.01 0.00 -0.06 -0.11 -0.23 -0.09 7 1 0.01 0.02 -0.05 -0.02 0.03 -0.09 -0.20 -0.11 -0.19 8 1 0.04 0.07 -0.26 -0.10 -0.04 0.16 0.05 -0.13 -0.02 9 8 0.05 -0.06 -0.02 0.01 -0.03 0.02 0.10 -0.21 0.01 10 6 0.02 0.02 0.01 0.02 0.01 0.01 0.13 0.09 0.07 11 1 0.06 0.08 0.03 0.03 0.04 0.02 0.24 0.29 0.15 12 1 -0.03 0.02 -0.00 -0.02 -0.00 -0.01 -0.07 0.06 -0.02 13 1 -0.05 -0.01 -0.01 0.00 0.02 0.00 -0.07 0.06 -0.01 14 1 0.00 0.09 -0.27 -0.12 -0.02 0.25 -0.02 0.22 0.12 15 1 -0.06 0.02 -0.03 -0.06 -0.00 0.00 -0.31 0.21 -0.04 16 6 0.20 -0.05 -0.09 0.05 -0.03 0.05 -0.02 0.03 -0.04 17 8 -0.04 -0.16 0.05 -0.00 -0.06 -0.01 -0.01 0.05 0.01 18 6 0.03 0.25 0.00 -0.04 0.09 -0.11 0.01 -0.06 0.04 19 6 -0.04 0.03 0.02 0.01 0.02 -0.03 -0.00 -0.02 0.02 20 1 -0.35 -0.11 0.17 0.26 -0.11 0.03 -0.08 0.06 -0.03 21 1 -0.20 -0.17 0.06 -0.26 0.04 0.29 0.14 0.00 -0.13 22 1 0.32 -0.21 -0.20 0.25 -0.06 0.03 -0.16 0.05 0.02 23 1 -0.17 0.31 -0.04 0.32 -0.18 0.08 -0.13 0.01 -0.01 24 1 -0.07 -0.04 -0.10 -0.13 0.39 0.23 0.07 -0.13 -0.08 25 1 0.23 -0.01 -0.13 -0.28 -0.06 0.20 0.13 -0.06 -0.02 22 23 24 A A A Frequencies -- 798.3575 828.0180 878.0803 Red. masses -- 1.2872 2.2154 1.8812 Frc consts -- 0.4834 0.8949 0.8546 IR Inten -- 0.2597 16.6587 109.5064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.03 0.06 0.03 -0.15 -0.04 -0.01 0.05 2 6 -0.03 -0.01 0.05 -0.04 -0.01 0.07 0.03 0.03 -0.04 3 6 -0.04 -0.01 0.07 0.01 0.03 -0.06 0.06 0.02 -0.09 4 6 0.01 0.01 -0.03 -0.06 -0.02 0.15 -0.06 -0.03 0.16 5 6 0.03 -0.00 -0.04 0.03 -0.00 -0.08 0.04 0.01 -0.09 6 6 0.04 0.00 -0.09 -0.02 -0.04 0.03 0.02 -0.00 -0.06 7 1 -0.14 -0.11 0.39 -0.12 -0.10 0.29 -0.14 -0.11 0.38 8 1 -0.15 -0.10 0.48 0.03 -0.01 0.01 -0.13 -0.09 0.42 9 8 0.00 -0.01 0.01 0.02 -0.01 -0.03 0.01 0.01 -0.04 10 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 1 0.02 0.01 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.01 12 1 -0.02 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.00 -0.00 13 1 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 14 1 0.15 0.10 -0.48 0.06 0.07 -0.22 -0.14 -0.11 0.52 15 1 0.12 0.08 -0.42 -0.08 -0.02 0.10 -0.06 -0.02 0.30 16 6 -0.02 -0.01 -0.00 0.08 0.05 0.12 -0.07 -0.04 -0.02 17 8 0.01 -0.00 0.00 -0.03 0.02 -0.03 0.02 -0.01 0.00 18 6 0.00 0.02 0.00 -0.03 -0.05 -0.06 -0.01 0.04 0.01 19 6 0.01 0.00 -0.01 -0.04 -0.01 -0.02 0.04 0.01 -0.01 20 1 -0.03 -0.00 0.01 0.41 -0.04 -0.06 -0.12 0.00 0.02 21 1 0.02 -0.02 -0.03 -0.22 0.13 0.28 0.08 -0.06 -0.09 22 1 0.03 -0.02 -0.04 -0.01 0.06 0.21 0.08 -0.04 -0.11 23 1 -0.03 0.04 -0.01 0.38 -0.15 -0.03 -0.13 0.03 0.04 24 1 0.02 0.00 -0.03 -0.22 0.12 0.29 0.08 0.04 -0.09 25 1 0.03 0.22 0.08 -0.03 0.10 -0.09 -0.22 -0.00 0.11 25 26 27 A A A Frequencies -- 914.4911 934.0374 980.1148 Red. masses -- 3.5793 3.0750 4.2900 Frc consts -- 1.7636 1.5806 2.4280 IR Inten -- 208.8474 400.0535 32.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.06 0.10 -0.13 0.03 0.14 -0.02 0.03 0.01 2 6 -0.07 -0.15 -0.06 0.01 -0.01 -0.05 -0.04 -0.07 -0.03 3 6 -0.09 -0.00 -0.07 -0.04 -0.05 -0.04 0.02 0.16 0.02 4 6 -0.05 0.01 0.02 0.02 0.01 0.01 0.14 -0.01 0.06 5 6 -0.06 0.05 -0.05 0.02 0.05 0.00 -0.02 -0.20 -0.04 6 6 -0.01 0.15 0.02 0.03 -0.05 -0.07 -0.06 0.04 -0.01 7 1 -0.28 0.35 0.03 0.09 -0.14 0.01 -0.28 0.21 -0.02 8 1 -0.25 -0.03 0.07 -0.05 0.00 0.36 -0.28 -0.31 -0.23 9 8 -0.00 -0.05 -0.02 -0.00 0.00 -0.01 0.18 0.18 0.10 10 6 0.05 0.04 0.03 -0.00 -0.01 -0.00 -0.18 -0.20 -0.10 11 1 0.06 0.05 0.03 -0.01 -0.01 0.00 -0.08 -0.03 -0.04 12 1 0.01 0.03 0.01 -0.03 -0.02 -0.02 -0.13 -0.13 -0.03 13 1 0.01 0.03 0.01 -0.01 0.00 -0.01 -0.09 -0.11 -0.10 14 1 -0.28 0.08 0.08 -0.21 -0.07 0.27 -0.25 0.37 0.07 15 1 -0.38 -0.27 -0.18 0.07 0.01 -0.01 -0.20 -0.12 -0.15 16 6 -0.01 0.04 -0.02 0.23 0.11 -0.11 0.03 0.01 -0.01 17 8 -0.02 0.00 0.02 -0.06 0.04 0.02 -0.00 -0.00 0.00 18 6 0.03 -0.03 -0.01 0.09 -0.10 -0.03 0.02 -0.01 -0.01 19 6 -0.03 0.00 0.04 -0.15 -0.04 0.08 -0.02 0.00 0.01 20 1 -0.10 0.04 0.02 0.03 0.08 -0.03 -0.01 0.01 0.01 21 1 0.05 -0.00 -0.06 -0.06 0.12 0.08 -0.02 0.01 0.01 22 1 -0.11 0.02 0.01 -0.39 0.13 0.25 -0.03 0.01 0.02 23 1 -0.04 -0.03 0.01 0.13 -0.09 -0.05 0.01 -0.02 0.00 24 1 0.12 0.03 -0.08 0.01 -0.14 0.03 0.02 -0.00 -0.01 25 1 0.28 -0.03 0.13 0.44 0.14 -0.03 0.01 0.14 0.03 28 29 30 A A A Frequencies -- 991.8350 1002.1125 1012.2908 Red. masses -- 4.2767 1.4972 1.3701 Frc consts -- 2.4788 0.8859 0.8272 IR Inten -- 249.4028 4.6185 17.0393 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.03 0.01 0.02 0.03 0.02 -0.00 -0.02 0.01 2 6 -0.04 0.19 0.01 -0.03 -0.00 0.03 0.01 0.02 -0.03 3 6 -0.08 -0.20 -0.04 -0.02 -0.04 -0.07 -0.01 -0.01 0.03 4 6 0.05 0.00 0.02 0.02 0.01 -0.00 0.01 -0.01 0.01 5 6 -0.04 0.21 0.02 -0.01 0.02 0.05 0.02 0.03 -0.08 6 6 -0.12 -0.17 -0.05 -0.01 -0.04 -0.04 -0.03 -0.00 0.06 7 1 -0.06 -0.22 -0.05 -0.06 -0.09 0.13 0.15 0.12 -0.44 8 1 0.13 0.28 0.06 0.17 0.11 -0.18 -0.26 -0.11 0.50 9 8 0.13 0.10 0.07 0.02 0.01 0.01 0.01 0.01 0.01 10 6 -0.11 -0.11 -0.06 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 11 1 -0.04 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.03 -0.05 0.01 -0.03 -0.02 -0.01 0.00 -0.00 0.00 13 1 -0.03 -0.06 -0.05 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 14 1 0.19 -0.33 -0.25 -0.20 -0.09 0.32 0.08 0.02 -0.18 15 1 -0.00 0.19 0.24 0.12 0.08 -0.33 -0.09 -0.03 0.20 16 6 -0.02 0.01 -0.01 0.00 0.01 0.01 0.03 0.02 -0.01 17 8 0.00 -0.01 0.00 -0.01 0.03 -0.00 -0.01 0.03 0.00 18 6 0.02 -0.00 -0.04 -0.08 -0.03 0.06 -0.06 -0.03 0.05 19 6 -0.03 0.00 0.04 0.09 0.02 -0.07 0.06 0.01 -0.05 20 1 -0.12 0.04 0.02 0.07 -0.10 0.03 0.05 -0.08 0.02 21 1 0.06 -0.01 -0.07 -0.06 -0.08 0.04 -0.05 -0.05 0.03 22 1 -0.10 0.02 -0.01 0.30 -0.09 -0.12 0.21 -0.06 -0.08 23 1 -0.01 -0.05 0.01 -0.20 -0.06 0.11 -0.15 -0.06 0.08 24 1 0.18 0.13 -0.11 -0.29 -0.16 0.20 -0.23 -0.14 0.16 25 1 -0.33 -0.09 0.16 0.36 0.31 -0.01 0.21 -0.24 -0.12 31 32 33 A A A Frequencies -- 1033.8518 1063.2836 1094.8623 Red. masses -- 1.4303 1.5127 1.7096 Frc consts -- 0.9008 1.0076 1.2074 IR Inten -- 20.8316 7.5619 8.5362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.03 -0.01 -0.07 0.03 0.01 0.12 0.02 2 6 0.03 -0.02 -0.08 0.02 0.05 -0.05 0.03 -0.04 -0.10 3 6 -0.02 -0.00 0.05 -0.00 -0.01 0.03 -0.06 -0.03 0.01 4 6 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.04 0.01 5 6 -0.01 -0.03 0.04 -0.04 0.02 0.03 0.04 -0.03 -0.01 6 6 0.03 0.01 -0.05 0.03 0.05 -0.07 -0.04 -0.07 0.04 7 1 -0.15 -0.06 0.34 -0.12 -0.05 0.33 -0.03 0.04 -0.19 8 1 0.13 0.04 -0.24 -0.08 0.02 -0.21 0.25 0.05 0.16 9 8 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 10 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 11 1 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.05 0.05 0.03 12 1 0.01 0.02 0.01 0.02 -0.00 0.01 -0.04 0.00 -0.01 13 1 -0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.05 -0.01 -0.02 14 1 0.07 0.12 -0.35 0.13 -0.04 -0.11 -0.16 0.13 -0.16 15 1 -0.18 -0.14 0.48 -0.17 -0.04 0.27 -0.02 -0.09 0.34 16 6 0.07 0.05 -0.03 -0.05 -0.03 -0.02 -0.03 -0.04 0.03 17 8 -0.03 0.03 0.00 0.01 -0.01 0.01 0.03 -0.04 -0.01 18 6 -0.03 -0.07 -0.01 -0.01 0.06 0.08 -0.06 0.08 0.01 19 6 0.03 0.03 0.01 -0.00 -0.06 -0.05 0.03 -0.06 0.00 20 1 -0.17 -0.04 0.09 0.34 0.00 -0.14 0.11 0.09 -0.12 21 1 -0.00 -0.11 -0.05 -0.02 0.14 0.10 0.20 0.07 -0.10 22 1 0.14 -0.08 -0.14 -0.08 0.07 0.19 -0.19 0.07 0.07 23 1 -0.25 -0.24 0.18 0.15 0.30 -0.16 0.05 0.09 -0.02 24 1 -0.09 -0.03 0.08 -0.11 -0.14 0.04 0.06 0.15 -0.06 25 1 -0.23 0.02 0.09 0.43 -0.22 -0.16 0.24 0.60 0.08 34 35 36 A A A Frequencies -- 1104.1952 1142.8563 1157.1602 Red. masses -- 2.0013 1.6051 1.2703 Frc consts -- 1.4376 1.2352 1.0022 IR Inten -- 81.6297 10.0180 0.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.04 -0.02 -0.01 0.00 0.00 -0.00 2 6 0.01 -0.01 -0.05 0.00 0.03 -0.03 0.00 -0.00 0.00 3 6 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 4 6 -0.01 0.02 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 5 6 0.02 -0.02 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.01 6 6 -0.02 -0.03 0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 7 1 -0.03 0.02 -0.07 0.12 -0.12 0.08 -0.01 0.01 -0.01 8 1 0.15 0.03 0.08 -0.14 -0.03 -0.07 0.02 0.01 -0.00 9 8 0.00 -0.01 -0.00 0.01 0.00 0.00 0.02 0.01 -0.06 10 6 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.04 -0.03 0.13 11 1 0.03 0.03 0.02 -0.02 -0.02 -0.01 0.12 0.07 -0.27 12 1 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.36 -0.44 -0.38 13 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.42 0.48 0.08 14 1 -0.02 0.03 -0.06 0.10 -0.07 0.01 -0.00 0.02 -0.04 15 1 -0.02 -0.04 0.17 -0.16 -0.03 0.06 0.02 0.00 0.04 16 6 -0.13 -0.04 -0.03 -0.04 -0.03 0.15 -0.00 -0.00 0.00 17 8 0.03 0.01 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 6 0.18 -0.07 0.02 0.01 -0.04 -0.11 0.00 -0.00 -0.00 19 6 -0.10 0.12 -0.04 0.00 0.07 0.06 -0.00 0.00 0.00 20 1 0.01 -0.19 0.18 -0.34 0.02 0.15 -0.00 -0.00 0.00 21 1 -0.51 -0.04 0.31 0.03 -0.14 -0.10 -0.00 -0.00 0.00 22 1 0.38 -0.09 -0.02 0.08 -0.06 -0.19 0.00 -0.00 -0.00 23 1 0.17 0.18 -0.19 0.14 -0.18 -0.00 0.00 -0.00 0.00 24 1 0.03 -0.31 0.00 0.14 0.21 -0.06 0.00 0.00 -0.00 25 1 0.01 0.25 0.08 0.67 0.07 -0.21 -0.01 -0.03 -0.01 37 38 39 A A A Frequencies -- 1175.3052 1202.9505 1215.1641 Red. masses -- 1.1448 1.3023 1.1679 Frc consts -- 0.9317 1.1104 1.0160 IR Inten -- 1.3743 1.0286 85.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.05 0.00 -0.01 2 6 -0.02 0.02 -0.03 0.01 0.00 -0.00 -0.04 -0.01 -0.01 3 6 0.02 0.02 0.01 0.01 -0.01 0.00 0.05 -0.00 0.02 4 6 0.01 -0.05 -0.00 -0.05 0.02 -0.01 -0.04 0.00 -0.02 5 6 -0.01 0.03 -0.00 -0.01 -0.00 -0.01 0.04 -0.01 0.01 6 6 0.02 -0.01 0.04 0.02 0.01 0.02 -0.03 0.03 -0.00 7 1 0.38 -0.25 0.00 0.18 -0.10 0.03 -0.29 0.26 -0.06 8 1 -0.31 -0.09 -0.14 -0.16 -0.06 -0.07 0.45 0.15 0.20 9 8 0.01 -0.01 -0.00 -0.03 0.05 0.00 0.03 -0.00 0.01 10 6 -0.03 0.03 0.00 0.09 -0.10 0.01 -0.02 -0.01 -0.01 11 1 -0.13 -0.16 -0.10 0.41 0.48 0.26 0.01 0.04 0.01 12 1 0.12 -0.02 0.00 -0.40 -0.01 -0.06 0.04 0.00 0.01 13 1 0.15 0.03 0.08 -0.35 -0.00 -0.23 0.05 0.01 0.02 14 1 0.19 -0.13 0.05 0.17 -0.16 0.04 0.41 -0.33 0.10 15 1 -0.41 -0.12 -0.11 -0.11 -0.04 -0.04 -0.44 -0.15 -0.20 16 6 0.01 0.01 -0.03 0.01 0.00 -0.01 0.02 0.01 -0.00 17 8 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 0.05 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.01 -0.01 21 1 -0.00 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.01 0.01 0.03 -0.00 0.00 0.01 -0.02 0.00 0.00 23 1 -0.03 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.02 24 1 -0.03 -0.05 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.01 25 1 -0.14 0.49 0.19 -0.04 0.12 0.05 0.02 0.02 -0.03 40 41 42 A A A Frequencies -- 1286.1195 1335.9871 1363.1634 Red. masses -- 1.1727 1.5488 1.6338 Frc consts -- 1.1429 1.6288 1.7888 IR Inten -- 2.2558 26.5635 35.9027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.02 0.16 0.04 0.01 0.03 0.01 2 6 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.00 -0.02 -0.00 3 6 0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 0.01 0.00 4 6 -0.00 0.00 -0.00 -0.03 -0.11 -0.03 -0.03 0.01 -0.01 5 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.00 -0.00 7 1 -0.01 0.01 -0.00 0.38 -0.37 0.10 0.09 -0.08 0.01 8 1 0.03 0.01 0.01 0.28 0.14 0.14 -0.00 0.00 0.00 9 8 0.00 -0.00 0.00 0.01 0.02 0.01 0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 11 1 -0.00 0.00 -0.00 0.02 0.01 0.00 0.02 0.04 0.01 12 1 0.01 0.00 0.00 -0.04 0.01 0.01 0.05 0.01 0.03 13 1 0.01 0.00 0.00 -0.03 0.02 -0.03 0.05 0.02 0.01 14 1 -0.01 0.01 -0.00 -0.24 0.24 -0.05 0.03 -0.02 0.00 15 1 0.01 0.00 0.01 -0.38 -0.17 -0.21 0.04 -0.00 0.01 16 6 -0.02 -0.00 -0.06 -0.01 -0.01 -0.00 -0.07 -0.03 0.04 17 8 0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 0.01 -0.01 18 6 -0.02 -0.01 -0.03 -0.02 -0.00 0.01 0.14 0.11 -0.10 19 6 0.05 0.01 0.08 0.00 0.00 -0.00 -0.02 -0.06 0.02 20 1 -0.25 0.10 0.06 0.01 -0.01 0.01 -0.03 0.14 -0.13 21 1 0.18 -0.12 -0.16 0.00 -0.01 -0.01 0.08 0.16 0.05 22 1 -0.08 -0.02 -0.14 0.02 -0.01 -0.01 -0.14 0.02 0.07 23 1 0.52 0.20 -0.30 0.05 0.05 -0.04 -0.40 -0.32 0.34 24 1 -0.49 -0.18 0.35 0.04 0.03 -0.03 -0.49 -0.36 0.26 25 1 -0.10 0.02 0.05 -0.03 -0.42 -0.11 0.04 -0.07 -0.03 43 44 45 A A A Frequencies -- 1366.0389 1368.6704 1420.6171 Red. masses -- 2.2615 2.3162 1.2105 Frc consts -- 2.4864 2.5563 1.4394 IR Inten -- 421.5653 30.2272 6.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.00 0.02 0.21 0.05 -0.00 -0.01 -0.00 2 6 -0.01 0.06 0.01 -0.07 -0.09 -0.03 0.00 0.00 0.00 3 6 0.05 -0.08 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 4 6 0.21 -0.01 0.08 0.01 0.19 0.04 -0.00 -0.00 -0.00 5 6 0.03 0.02 0.02 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.06 -0.02 0.04 -0.10 -0.02 0.00 0.00 0.00 7 1 -0.32 0.20 -0.08 -0.00 -0.09 0.00 -0.00 0.00 -0.00 8 1 -0.15 -0.06 -0.07 -0.45 -0.21 -0.20 0.01 0.00 0.00 9 8 -0.14 0.03 -0.05 0.01 -0.04 -0.00 -0.00 0.00 0.00 10 6 0.07 0.04 0.03 -0.03 0.01 -0.01 0.00 -0.00 0.00 11 1 -0.13 -0.28 -0.10 0.00 0.06 0.02 -0.00 -0.00 -0.00 12 1 -0.31 -0.10 -0.21 0.12 -0.01 0.01 -0.00 0.00 0.00 13 1 -0.36 -0.13 -0.09 0.11 -0.02 0.07 -0.00 0.00 -0.00 14 1 -0.12 0.07 -0.03 0.40 -0.39 0.07 -0.01 0.01 -0.00 15 1 -0.46 -0.10 -0.20 0.03 -0.06 -0.03 0.00 0.00 0.00 16 6 -0.03 -0.03 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 17 8 0.00 0.01 -0.00 0.02 -0.02 -0.00 -0.00 0.01 0.00 18 6 0.03 0.02 -0.02 -0.03 -0.01 0.02 -0.00 0.00 -0.00 19 6 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.01 0.06 20 1 -0.02 0.03 -0.02 0.03 -0.00 0.00 0.52 0.11 -0.12 21 1 0.01 0.03 0.01 0.02 -0.01 -0.03 0.37 0.07 -0.41 22 1 -0.02 0.00 0.00 0.03 -0.01 -0.02 0.46 -0.32 -0.21 23 1 -0.02 -0.06 0.05 0.08 0.07 -0.06 0.07 -0.06 0.04 24 1 -0.09 -0.08 0.03 0.05 0.05 -0.03 -0.00 -0.08 -0.06 25 1 -0.03 -0.08 -0.03 -0.01 -0.43 -0.12 -0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1437.6620 1459.7623 1485.5427 Red. masses -- 1.0950 1.2126 1.1184 Frc consts -- 1.3334 1.5224 1.4541 IR Inten -- 27.7731 62.2690 3.1467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 2 6 0.00 -0.00 -0.00 0.03 0.03 0.02 0.04 0.03 0.02 3 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.02 -0.05 -0.00 4 6 -0.00 -0.01 -0.00 -0.02 0.00 -0.01 -0.02 0.02 -0.00 5 6 0.01 0.01 0.01 0.04 0.03 0.02 0.01 0.00 0.00 6 6 0.00 -0.01 -0.00 0.02 -0.04 0.00 0.01 -0.01 0.00 7 1 -0.02 0.02 -0.01 -0.20 0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.03 -0.01 -0.01 -0.20 -0.06 -0.09 -0.07 -0.03 -0.03 9 8 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.01 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 -0.06 -0.02 -0.05 0.02 0.00 11 1 0.00 -0.00 -0.00 0.12 0.19 0.06 0.27 0.44 -0.05 12 1 -0.01 0.01 0.01 0.11 0.37 0.43 0.49 -0.35 -0.20 13 1 -0.00 0.01 -0.01 0.31 0.48 -0.13 0.04 -0.38 0.23 14 1 -0.00 0.01 0.00 -0.22 0.17 -0.05 -0.19 0.13 -0.04 15 1 -0.00 -0.00 -0.00 -0.21 -0.05 -0.09 -0.17 -0.04 -0.07 16 6 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 17 8 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.05 -0.05 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.01 21 1 0.05 -0.02 -0.07 -0.00 -0.00 0.00 -0.01 -0.01 0.01 22 1 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 23 1 -0.50 0.39 -0.28 0.02 -0.01 0.01 -0.01 0.00 -0.00 24 1 -0.06 0.51 0.48 0.00 -0.02 -0.02 0.00 0.01 0.00 25 1 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.00 49 50 51 A A A Frequencies -- 1486.6286 1490.3801 1492.5118 Red. masses -- 1.0452 3.0765 1.0965 Frc consts -- 1.3609 4.0263 1.4392 IR Inten -- 15.8644 92.2287 19.6285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.01 -0.08 -0.01 -0.00 -0.01 -0.00 2 6 -0.00 0.01 0.00 -0.03 0.07 0.00 0.01 0.02 0.01 3 6 0.01 -0.01 0.00 0.08 -0.16 0.00 0.01 -0.04 -0.00 4 6 0.00 0.02 0.00 0.08 0.24 0.07 0.01 0.04 0.01 5 6 -0.01 -0.01 -0.01 -0.15 -0.16 -0.09 -0.02 -0.02 -0.01 6 6 -0.00 0.01 0.00 -0.01 0.12 0.02 0.00 0.01 0.00 7 1 0.02 -0.01 0.01 0.44 -0.26 0.11 0.04 -0.02 0.01 8 1 0.02 0.00 0.01 0.40 0.04 0.16 0.03 -0.00 0.01 9 8 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.01 10 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 0.01 -0.05 11 1 0.01 0.02 -0.01 0.03 -0.03 -0.27 -0.19 -0.00 0.67 12 1 0.03 -0.00 0.00 0.15 0.12 0.18 -0.34 0.02 -0.12 13 1 0.00 0.00 0.00 -0.09 0.24 -0.15 0.47 -0.20 0.28 14 1 -0.02 0.01 -0.00 -0.18 0.07 -0.05 -0.08 0.06 -0.04 15 1 -0.02 0.00 -0.01 -0.15 0.04 -0.05 -0.08 -0.01 -0.03 16 6 0.00 0.00 -0.00 0.01 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 -0.01 -0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 19 6 -0.02 -0.00 -0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 20 1 -0.28 -0.32 0.27 0.05 0.08 -0.07 -0.00 0.01 -0.01 21 1 0.33 0.31 -0.19 -0.05 -0.03 0.05 -0.00 0.01 0.01 22 1 0.33 0.09 0.61 -0.05 -0.03 -0.11 0.00 -0.01 -0.01 23 1 0.04 -0.00 -0.03 -0.08 0.05 -0.02 -0.01 0.01 -0.01 24 1 -0.04 0.01 0.02 0.01 0.07 0.04 0.00 0.01 0.01 25 1 -0.00 0.00 0.00 0.03 0.01 0.01 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 1494.1233 1532.9678 1573.9784 Red. masses -- 1.0511 2.3659 5.7129 Frc consts -- 1.3825 3.2757 8.3389 IR Inten -- 10.2310 426.4114 31.4403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.05 0.00 0.01 -0.01 -0.05 -0.02 2 6 0.00 -0.00 0.00 -0.08 -0.03 -0.04 0.34 0.00 0.12 3 6 -0.00 0.00 -0.00 -0.03 0.09 0.00 -0.30 0.05 -0.10 4 6 -0.00 -0.01 -0.00 0.22 -0.11 0.06 0.05 0.12 0.04 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.24 -0.08 0.07 6 6 0.00 -0.00 -0.00 -0.07 0.04 -0.02 -0.28 0.13 -0.08 7 1 -0.01 0.01 -0.00 0.13 -0.14 0.02 0.19 -0.32 0.02 8 1 -0.01 -0.00 -0.00 0.23 0.07 0.10 -0.10 -0.25 -0.09 9 8 0.00 0.00 0.00 -0.14 0.02 -0.05 -0.01 -0.04 -0.01 10 6 0.00 -0.00 0.00 -0.04 -0.03 -0.02 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.01 0.25 0.47 0.18 -0.03 -0.05 -0.03 12 1 0.00 0.00 0.00 0.30 0.06 0.18 -0.02 0.06 0.05 13 1 -0.01 0.00 -0.01 0.34 0.08 0.09 -0.00 0.08 -0.04 14 1 0.01 -0.00 0.00 0.29 -0.18 0.07 0.11 -0.36 -0.03 15 1 0.01 0.00 0.00 0.25 0.09 0.12 -0.29 -0.26 -0.15 16 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.02 -0.03 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.36 0.43 -0.30 0.00 0.00 -0.00 0.00 0.00 0.00 21 1 0.03 0.54 0.36 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 0.30 -0.20 -0.12 0.00 -0.00 -0.00 0.01 -0.00 -0.00 23 1 0.03 0.05 -0.07 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 24 1 0.07 0.06 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 25 1 -0.00 0.00 0.00 0.03 -0.01 0.02 -0.04 -0.13 -0.03 55 56 57 A A A Frequencies -- 1655.5712 1808.7699 2969.1410 Red. masses -- 5.6722 11.1950 1.0786 Frc consts -- 9.1600 21.5795 5.6026 IR Inten -- 572.6428 394.3866 29.6855 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.03 -0.08 -0.03 0.01 -0.03 0.02 -0.07 2 6 -0.25 0.02 -0.09 0.07 0.02 0.03 -0.00 -0.00 -0.00 3 6 0.26 -0.09 0.08 -0.06 0.02 -0.02 0.00 -0.00 -0.00 4 6 -0.11 0.01 -0.04 0.04 -0.01 0.02 -0.00 0.00 -0.00 5 6 0.33 -0.02 0.12 -0.07 -0.00 -0.03 0.00 0.00 0.00 6 6 -0.30 0.11 -0.09 0.08 -0.03 0.01 -0.00 0.00 -0.00 7 1 0.17 -0.34 0.01 -0.06 0.08 0.02 -0.01 -0.01 -0.00 8 1 -0.23 -0.28 -0.15 0.03 0.05 0.03 0.00 -0.00 -0.00 9 8 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 12 1 -0.04 -0.04 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.07 -0.06 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.16 0.31 -0.00 -0.00 -0.03 -0.02 0.00 0.00 -0.00 15 1 0.21 0.22 0.12 -0.12 -0.04 -0.03 -0.01 0.01 0.00 16 6 -0.00 0.09 -0.00 -0.23 0.70 0.01 0.00 -0.00 -0.00 17 8 0.02 -0.06 -0.00 0.20 -0.46 -0.03 -0.00 0.00 0.00 18 6 -0.01 -0.00 0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.01 -0.01 0.02 0.04 -0.02 -0.00 -0.00 -0.00 21 1 0.01 0.01 0.00 0.02 0.04 -0.02 0.00 -0.00 0.00 22 1 0.00 -0.00 0.00 0.07 -0.04 -0.04 -0.00 0.00 -0.00 23 1 0.00 -0.04 0.04 0.02 -0.18 0.15 0.00 0.00 -0.00 24 1 -0.02 -0.04 -0.01 -0.10 -0.21 -0.05 0.00 -0.00 0.00 25 1 0.16 -0.02 -0.02 0.08 0.03 -0.01 0.30 -0.26 0.92 58 59 60 A A A Frequencies -- 3021.7913 3047.3272 3049.0291 Red. masses -- 1.0607 1.0977 1.0351 Frc consts -- 5.7066 6.0059 5.6699 IR Inten -- 20.5054 1.4897 22.3957 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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.03 0.06 0.00 -0.04 -0.02 -0.08 0.00 0.00 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.04 0.00 0.02 20 1 0.01 0.02 0.03 -0.02 -0.09 -0.11 -0.08 -0.34 -0.43 21 1 -0.03 0.02 -0.03 -0.03 0.02 -0.03 0.38 -0.24 0.36 22 1 0.01 0.03 -0.01 0.02 0.03 -0.01 0.21 0.53 -0.19 23 1 -0.09 -0.40 -0.50 0.09 0.49 0.56 -0.01 -0.05 -0.05 24 1 0.50 -0.32 0.47 0.42 -0.29 0.38 -0.01 0.01 -0.01 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 3066.9269 3114.7921 3118.1775 Red. masses -- 1.0296 1.1028 1.1032 Frc consts -- 5.7059 6.3038 6.3200 IR Inten -- 15.4139 15.1986 19.4053 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.32 -0.22 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 0.14 0.45 -0.46 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.24 0.26 0.53 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 19 6 0.00 0.00 -0.00 -0.00 -0.09 0.02 -0.05 -0.02 -0.08 20 1 0.00 0.00 0.00 0.05 0.21 0.30 0.09 0.45 0.57 21 1 -0.00 0.00 -0.00 -0.33 0.18 -0.30 0.44 -0.28 0.40 22 1 -0.00 -0.00 0.00 0.29 0.69 -0.26 0.01 0.05 -0.04 23 1 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.01 0.07 0.08 24 1 -0.00 -0.00 0.00 -0.04 0.02 -0.03 0.06 -0.04 0.05 25 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 3154.6463 3188.3975 3195.3922 Red. masses -- 1.1097 1.1065 1.0886 Frc consts -- 6.5069 6.6272 6.5486 IR Inten -- 4.6845 3.6158 0.2236 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 -0.01 0.04 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.06 -0.03 7 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.48 0.64 0.33 8 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.19 -0.45 -0.02 9 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.03 0.02 -0.09 -0.07 0.07 -0.01 0.00 -0.00 0.00 11 1 0.02 -0.01 -0.01 0.74 -0.51 0.19 -0.00 0.00 -0.00 12 1 -0.13 -0.48 0.49 -0.06 -0.17 0.19 -0.00 -0.00 0.00 13 1 -0.27 0.30 0.58 0.10 -0.11 -0.24 0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 67 68 69 A A A Frequencies -- 3199.9561 3210.0400 3229.8908 Red. masses -- 1.0905 1.0968 1.0933 Frc consts -- 6.5789 6.6590 6.7199 IR Inten -- 3.2775 1.0517 2.5851 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 0.03 -0.08 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 3 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.05 -0.06 -0.03 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 0.03 -0.07 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 7 1 0.02 0.03 0.01 0.28 0.36 0.19 -0.01 -0.01 -0.00 8 1 -0.01 0.03 0.00 -0.34 0.80 0.04 -0.00 -0.00 -0.00 9 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.11 -0.14 -0.07 0.01 0.01 0.01 0.57 0.71 0.35 15 1 -0.35 0.91 0.06 0.01 -0.04 -0.00 -0.07 0.18 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 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 820.373611 3986.947946 4288.710404 X 0.999736 0.022948 -0.000956 Y -0.022931 0.999631 0.014569 Z 0.001290 -0.014543 0.999893 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10558 0.02172 0.02020 Rotational constants (GHZ): 2.19990 0.45266 0.42081 Zero-point vibrational energy 548964.2 (Joules/Mol) 131.20560 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.67 87.55 141.52 160.44 220.05 (Kelvin) 243.17 289.57 314.44 357.22 393.66 470.12 541.08 590.57 691.61 714.31 809.42 828.81 871.22 995.22 1091.90 1133.56 1148.66 1191.33 1263.36 1315.75 1343.87 1410.17 1427.03 1441.82 1456.46 1487.48 1529.83 1575.26 1588.69 1644.32 1664.90 1691.00 1730.78 1748.35 1850.44 1922.19 1961.29 1965.43 1969.21 2043.95 2068.47 2100.27 2137.36 2138.93 2144.32 2147.39 2149.71 2205.60 2264.60 2382.00 2602.42 4271.93 4347.68 4384.42 4386.87 4412.62 4481.49 4486.36 4538.83 4587.39 4597.46 4604.02 4618.53 4647.09 Zero-point correction= 0.209089 (Hartree/Particle) Thermal correction to Energy= 0.221419 Thermal correction to Enthalpy= 0.222364 Thermal correction to Gibbs Free Energy= 0.169440 Sum of electronic and zero-point Energies= -539.068535 Sum of electronic and thermal Energies= -539.056205 Sum of electronic and thermal Enthalpies= -539.055261 Sum of electronic and thermal Free Energies= -539.108185 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 138.943 45.390 111.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.212 Rotational 0.889 2.981 31.018 Vibrational 137.165 39.429 39.157 Vibration 1 0.593 1.986 6.712 Vibration 2 0.597 1.973 4.429 Vibration 3 0.604 1.950 3.487 Vibration 4 0.607 1.940 3.242 Vibration 5 0.619 1.899 2.635 Vibration 6 0.625 1.881 2.446 Vibration 7 0.638 1.838 2.122 Vibration 8 0.646 1.813 1.971 Vibration 9 0.662 1.766 1.743 Vibration 10 0.676 1.722 1.573 Vibration 11 0.710 1.622 1.276 Vibration 12 0.747 1.521 1.055 Vibration 13 0.775 1.448 0.925 Vibration 14 0.837 1.293 0.708 Vibration 15 0.852 1.258 0.667 Vibration 16 0.918 1.112 0.519 Vibration 17 0.932 1.083 0.493 Vibration 18 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.115626D-77 -77.936944 -179.456445 Total V=0 0.172756D+19 18.237432 41.993239 Vib (Bot) 0.103438D-91 -91.985320 -211.804027 Vib (Bot) 1 0.107711D+02 1.032261 2.376869 Vib (Bot) 2 0.339314D+01 0.530602 1.221756 Vib (Bot) 3 0.208713D+01 0.319550 0.735791 Vib (Bot) 4 0.183611D+01 0.263899 0.607650 Vib (Bot) 5 0.132467D+01 0.122107 0.281161 Vib (Bot) 6 0.119277D+01 0.076557 0.176278 Vib (Bot) 7 0.990241D+00 -0.004259 -0.009807 Vib (Bot) 8 0.905646D+00 -0.043042 -0.099107 Vib (Bot) 9 0.786726D+00 -0.104176 -0.239875 Vib (Bot) 10 0.705049D+00 -0.151781 -0.349488 Vib (Bot) 11 0.572972D+00 -0.241867 -0.556919 Vib (Bot) 12 0.482091D+00 -0.316871 -0.729622 Vib (Bot) 13 0.430876D+00 -0.365647 -0.841934 Vib (Bot) 14 0.347721D+00 -0.458768 -1.056353 Vib (Bot) 15 0.332079D+00 -0.478758 -1.102382 Vib (Bot) 16 0.275576D+00 -0.559759 -1.288893 Vib (Bot) 17 0.265575D+00 -0.575814 -1.325860 Vib (Bot) 18 0.245193D+00 -0.610493 -1.405711 Vib (V=0) 0.154545D+05 4.189056 9.645657 Vib (V=0) 1 0.112827D+02 1.052414 2.423273 Vib (V=0) 2 0.392978D+01 0.594369 1.368584 Vib (V=0) 3 0.264619D+01 0.422620 0.973120 Vib (V=0) 4 0.240297D+01 0.380749 0.876707 Vib (V=0) 5 0.191589D+01 0.282370 0.650182 Vib (V=0) 6 0.179333D+01 0.253660 0.584074 Vib (V=0) 7 0.160931D+01 0.206641 0.475808 Vib (V=0) 8 0.153450D+01 0.185967 0.428206 Vib (V=0) 9 0.143217D+01 0.155994 0.359190 Vib (V=0) 10 0.136435D+01 0.134925 0.310675 Vib (V=0) 11 0.126046D+01 0.100528 0.231475 Vib (V=0) 12 0.119456D+01 0.077208 0.177777 Vib (V=0) 13 0.116004D+01 0.064473 0.148456 Vib (V=0) 14 0.110902D+01 0.044941 0.103480 Vib (V=0) 15 0.110023D+01 0.041484 0.095520 Vib (V=0) 16 0.107091D+01 0.029754 0.068512 Vib (V=0) 17 0.106615D+01 0.027820 0.064057 Vib (V=0) 18 0.105688D+01 0.024027 0.055325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833760D+08 7.921041 18.238871 Rotational 0.134071D+07 6.127335 14.108710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005727 -0.000005200 0.000004247 2 6 -0.000004041 -0.000003404 -0.000004497 3 6 -0.000002216 -0.000004575 0.000001341 4 6 -0.000003603 0.000025597 -0.000002638 5 6 -0.000001044 -0.000002143 0.000003510 6 6 -0.000009229 -0.000001499 -0.000003518 7 1 -0.000002495 0.000002647 0.000001098 8 1 -0.000003871 0.000007152 -0.000001587 9 8 -0.000000337 0.000001501 -0.000003335 10 6 -0.000002224 0.000008866 0.000002399 11 1 -0.000001535 0.000011121 -0.000002364 12 1 -0.000004654 0.000006350 -0.000003066 13 1 0.000002318 0.000008182 -0.000000514 14 1 -0.000000711 -0.000000336 -0.000000258 15 1 0.000000484 -0.000003474 0.000001484 16 6 0.000012851 -0.000001287 0.000000087 17 8 -0.000010766 -0.000009307 0.000001306 18 6 0.000011163 -0.000003769 0.000005435 19 6 0.000004153 -0.000007090 0.000000439 20 1 0.000008193 -0.000007482 0.000001591 21 1 0.000004986 -0.000009408 0.000000142 22 1 0.000007456 -0.000006334 0.000000780 23 1 -0.000003382 -0.000001499 0.000000819 24 1 -0.000000149 -0.000000412 -0.000001571 25 1 -0.000007073 -0.000004198 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025597 RMS 0.000005718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010781 RMS 0.000002070 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 --- 0.00068 0.00173 0.00308 0.00400 0.00460 Eigenvalues --- 0.01045 0.01314 0.01742 0.01968 0.02110 Eigenvalues --- 0.02135 0.02293 0.02706 0.03447 0.03578 Eigenvalues --- 0.03677 0.03887 0.04015 0.04384 0.04502 Eigenvalues --- 0.05435 0.07751 0.08222 0.08387 0.10675 Eigenvalues --- 0.11194 0.11365 0.11752 0.11811 0.12333 Eigenvalues --- 0.12409 0.12659 0.14348 0.14591 0.16171 Eigenvalues --- 0.16446 0.18177 0.18626 0.18778 0.19831 Eigenvalues --- 0.20119 0.21870 0.22509 0.25912 0.27224 Eigenvalues --- 0.28935 0.30256 0.30631 0.30846 0.31679 Eigenvalues --- 0.32324 0.32433 0.33577 0.33730 0.33774 Eigenvalues --- 0.34338 0.34687 0.34807 0.35654 0.36026 Eigenvalues --- 0.36122 0.36256 0.36347 0.36853 0.38974 Eigenvalues --- 0.47927 0.56231 0.58705 0.87752 Angle between quadratic step and forces= 72.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020562 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78166 -0.00000 0.00000 -0.00001 -0.00001 2.78165 R2 2.78498 -0.00000 0.00000 -0.00001 -0.00001 2.78496 R3 3.05336 -0.00000 0.00000 -0.00005 -0.00005 3.05331 R4 2.08518 0.00000 0.00000 0.00001 0.00001 2.08519 R5 2.55644 -0.00000 0.00000 -0.00000 -0.00000 2.55643 R6 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R7 2.69322 -0.00000 0.00000 0.00000 0.00000 2.69322 R8 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R9 2.70033 -0.00000 0.00000 -0.00001 -0.00001 2.70032 R10 2.45743 -0.00000 0.00000 0.00000 0.00000 2.45743 R11 2.54804 0.00000 0.00000 0.00000 0.00000 2.54804 R12 2.04452 -0.00000 0.00000 -0.00000 -0.00000 2.04451 R13 2.04584 -0.00000 0.00000 -0.00000 -0.00000 2.04583 R14 2.74894 0.00000 0.00000 0.00001 0.00001 2.74895 R15 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R16 2.05636 -0.00000 0.00000 -0.00001 -0.00001 2.05636 R17 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R18 2.25849 0.00001 0.00000 0.00002 0.00002 2.25850 R19 2.84220 -0.00000 0.00000 -0.00000 -0.00000 2.84219 R20 2.87928 0.00000 0.00000 0.00001 0.00001 2.87929 R21 2.07194 -0.00000 0.00000 0.00001 0.00001 2.07195 R22 2.07205 -0.00000 0.00000 -0.00002 -0.00002 2.07203 R23 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R24 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06003 R25 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 A1 2.00436 0.00000 0.00000 0.00002 0.00002 2.00437 A2 1.89322 0.00000 0.00000 0.00003 0.00003 1.89325 A3 1.89258 0.00000 0.00000 -0.00000 -0.00000 1.89258 A4 2.03872 -0.00000 0.00000 -0.00002 -0.00002 2.03870 A5 1.88510 0.00000 0.00000 -0.00001 -0.00001 1.88509 A6 1.72474 -0.00000 0.00000 -0.00003 -0.00003 1.72471 A7 2.14583 -0.00000 0.00000 -0.00001 -0.00001 2.14583 A8 2.04068 0.00000 0.00000 0.00002 0.00002 2.04069 A9 2.09625 -0.00000 0.00000 -0.00001 -0.00001 2.09625 A10 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07970 A11 2.10008 0.00000 0.00000 0.00001 0.00001 2.10009 A12 2.10332 0.00000 0.00000 -0.00000 -0.00000 2.10332 A13 2.10925 0.00000 0.00000 0.00001 0.00001 2.10925 A14 2.16495 -0.00000 0.00000 -0.00000 -0.00000 2.16494 A15 2.00899 0.00000 0.00000 -0.00000 -0.00000 2.00899 A16 2.09409 -0.00000 0.00000 -0.00000 -0.00000 2.09409 A17 2.05717 0.00000 0.00000 0.00001 0.00001 2.05718 A18 2.13184 -0.00000 0.00000 -0.00001 -0.00001 2.13183 A19 2.13276 -0.00000 0.00000 -0.00001 -0.00001 2.13275 A20 2.06672 0.00000 0.00000 0.00001 0.00001 2.06673 A21 2.08338 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A22 2.12426 -0.00001 0.00000 -0.00001 -0.00001 2.12425 A23 1.82598 -0.00000 0.00000 -0.00001 -0.00001 1.82597 A24 1.91592 -0.00000 0.00000 -0.00002 -0.00002 1.91590 A25 1.91482 0.00000 0.00000 0.00001 0.00001 1.91482 A26 1.92855 0.00000 0.00000 0.00002 0.00002 1.92856 A27 1.92898 0.00000 0.00000 -0.00000 -0.00000 1.92897 A28 1.94594 0.00000 0.00000 -0.00000 -0.00000 1.94594 A29 2.04897 0.00001 0.00000 0.00003 0.00003 2.04900 A30 2.04572 -0.00001 0.00000 -0.00002 -0.00002 2.04570 A31 2.18840 -0.00000 0.00000 -0.00001 -0.00001 2.18839 A32 1.98675 0.00000 0.00000 0.00001 0.00001 1.98676 A33 1.87091 -0.00000 0.00000 -0.00006 -0.00006 1.87085 A34 1.86819 0.00000 0.00000 0.00005 0.00005 1.86824 A35 1.93942 -0.00000 0.00000 -0.00003 -0.00003 1.93939 A36 1.95246 -0.00000 0.00000 -0.00000 -0.00000 1.95246 A37 1.83767 0.00000 0.00000 0.00003 0.00003 1.83770 A38 1.94125 -0.00000 0.00000 -0.00000 -0.00000 1.94125 A39 1.94088 -0.00000 0.00000 0.00000 0.00000 1.94088 A40 1.91383 0.00000 0.00000 -0.00000 -0.00000 1.91383 A41 1.88484 0.00000 0.00000 0.00001 0.00001 1.88485 A42 1.89122 0.00000 0.00000 -0.00000 -0.00000 1.89122 A43 1.89033 -0.00000 0.00000 -0.00000 -0.00000 1.89033 D1 -0.02281 0.00000 0.00000 0.00010 0.00010 -0.02271 D2 -3.13319 0.00000 0.00000 0.00008 0.00008 -3.13312 D3 2.29395 -0.00000 0.00000 0.00012 0.00012 2.29407 D4 -0.81644 -0.00000 0.00000 0.00010 0.00010 -0.81634 D5 -2.13279 -0.00000 0.00000 0.00010 0.00010 -2.13269 D6 1.04001 -0.00000 0.00000 0.00008 0.00008 1.04009 D7 0.02497 -0.00000 0.00000 -0.00009 -0.00009 0.02488 D8 -3.08895 -0.00000 0.00000 -0.00007 -0.00007 -3.08902 D9 -2.22118 -0.00000 0.00000 -0.00014 -0.00014 -2.22132 D10 0.94809 -0.00000 0.00000 -0.00011 -0.00011 0.94797 D11 2.13905 0.00000 0.00000 -0.00009 -0.00009 2.13896 D12 -0.97487 0.00000 0.00000 -0.00006 -0.00006 -0.97494 D13 0.83068 0.00000 0.00000 0.00001 0.00001 0.83070 D14 -2.32522 -0.00000 0.00000 -0.00006 -0.00006 -2.32527 D15 3.12911 0.00000 0.00000 0.00005 0.00005 3.12916 D16 -0.02679 0.00000 0.00000 -0.00002 -0.00002 -0.02681 D17 -1.13995 0.00000 0.00000 0.00002 0.00002 -1.13993 D18 1.98733 -0.00000 0.00000 -0.00005 -0.00005 1.98728 D19 0.00279 0.00000 0.00000 0.00003 0.00003 0.00282 D20 -3.12536 0.00000 0.00000 0.00001 0.00001 -3.12535 D21 3.11222 0.00000 0.00000 0.00005 0.00005 3.11227 D22 -0.01593 0.00000 0.00000 0.00004 0.00004 -0.01590 D23 0.01703 -0.00000 0.00000 -0.00017 -0.00017 0.01685 D24 -3.12250 0.00000 0.00000 -0.00003 -0.00003 -3.12253 D25 -3.13803 -0.00000 0.00000 -0.00016 -0.00016 -3.13819 D26 0.00562 0.00000 0.00000 -0.00001 -0.00001 0.00561 D27 -0.01487 0.00000 0.00000 0.00018 0.00018 -0.01469 D28 3.11301 0.00000 0.00000 0.00013 0.00013 3.11314 D29 3.12483 -0.00000 0.00000 0.00005 0.00005 3.12488 D30 -0.03047 -0.00000 0.00000 -0.00001 -0.00001 -0.03048 D31 -0.00961 -0.00000 0.00000 -0.00026 -0.00026 -0.00987 D32 3.13394 0.00000 0.00000 -0.00012 -0.00012 3.13382 D33 -0.00719 -0.00000 0.00000 -0.00004 -0.00004 -0.00723 D34 3.10648 -0.00000 0.00000 -0.00007 -0.00007 3.10640 D35 -3.13447 -0.00000 0.00000 0.00001 0.00001 -3.13445 D36 -0.02080 -0.00000 0.00000 -0.00001 -0.00001 -0.02081 D37 -3.13847 0.00000 0.00000 0.00032 0.00032 -3.13815 D38 -1.06890 0.00000 0.00000 0.00033 0.00033 -1.06857 D39 1.07519 0.00000 0.00000 0.00032 0.00032 1.07551 D40 3.11908 0.00000 0.00000 -0.00012 -0.00012 3.11896 D41 -1.01208 -0.00000 0.00000 -0.00019 -0.00019 -1.01228 D42 0.95237 0.00000 0.00000 -0.00016 -0.00016 0.95221 D43 -0.03810 -0.00000 0.00000 -0.00019 -0.00019 -0.03829 D44 2.11393 -0.00000 0.00000 -0.00027 -0.00027 2.11366 D45 -2.20480 -0.00000 0.00000 -0.00024 -0.00024 -2.20504 D46 -1.05396 -0.00000 0.00000 0.00012 0.00012 -1.05384 D47 1.04753 -0.00000 0.00000 0.00013 0.00013 1.04766 D48 3.13770 -0.00000 0.00000 0.00012 0.00012 3.13783 D49 3.11498 0.00000 0.00000 0.00021 0.00021 3.11519 D50 -1.06672 0.00000 0.00000 0.00023 0.00023 -1.06649 D51 1.02346 0.00000 0.00000 0.00022 0.00022 1.02368 D52 1.06657 0.00000 0.00000 0.00019 0.00019 1.06676 D53 -3.11513 0.00000 0.00000 0.00020 0.00020 -3.11492 D54 -1.02495 0.00000 0.00000 0.00020 0.00020 -1.02475 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-3.867904D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4737 -DE/DX = 0.0 ! ! R3 R(1,16) 1.6158 -DE/DX = 0.0 ! ! R4 R(1,25) 1.1034 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3528 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0829 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4252 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0799 -DE/DX = 0.0 ! ! R9 R(4,5) 1.429 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3004 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3484 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0826 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4547 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0882 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0882 -DE/DX = 0.0 ! ! R18 R(16,17) 1.1951 -DE/DX = 0.0 ! ! R19 R(16,18) 1.504 -DE/DX = 0.0 ! ! R20 R(18,19) 1.5237 -DE/DX = 0.0 ! ! R21 R(18,23) 1.0964 -DE/DX = 0.0 ! ! R22 R(18,24) 1.0965 -DE/DX = 0.0 ! ! R23 R(19,20) 1.0903 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0901 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.8412 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.4734 -DE/DX = 0.0 ! ! A3 A(2,1,25) 108.4368 -DE/DX = 0.0 ! ! A4 A(6,1,16) 116.8099 -DE/DX = 0.0 ! ! A5 A(6,1,25) 108.0083 -DE/DX = 0.0 ! ! A6 A(16,1,25) 98.8201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9473 -DE/DX = 0.0 ! ! A8 A(1,2,15) 116.9221 -DE/DX = 0.0 ! ! A9 A(3,2,15) 120.1065 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.1584 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.3255 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.5116 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.8509 -DE/DX = 0.0 ! ! A14 A(3,4,9) 124.0423 -DE/DX = 0.0 ! ! A15 A(5,4,9) 115.1067 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9827 -DE/DX = 0.0 ! ! A17 A(4,5,8) 117.8671 -DE/DX = 0.0 ! ! A18 A(6,5,8) 122.1453 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.1983 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.4144 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.3686 -DE/DX = 0.0 ! ! A22 A(4,9,10) 121.7111 -DE/DX = 0.0 ! ! A23 A(9,10,11) 104.6209 -DE/DX = 0.0 ! ! A24 A(9,10,12) 109.7741 -DE/DX = 0.0 ! ! A25 A(9,10,13) 109.711 -DE/DX = 0.0 ! ! A26 A(11,10,12) 110.4975 -DE/DX = 0.0 ! ! A27 A(11,10,13) 110.5222 -DE/DX = 0.0 ! ! A28 A(12,10,13) 111.494 -DE/DX = 0.0 ! ! A29 A(1,16,17) 117.3972 -DE/DX = 0.0 ! ! A30 A(1,16,18) 117.2113 -DE/DX = 0.0 ! ! A31 A(17,16,18) 125.3859 -DE/DX = 0.0 ! ! A32 A(16,18,19) 113.8325 -DE/DX = 0.0 ! ! A33 A(16,18,23) 107.1952 -DE/DX = 0.0 ! ! A34 A(16,18,24) 107.0391 -DE/DX = 0.0 ! ! A35 A(19,18,23) 111.1206 -DE/DX = 0.0 ! ! A36 A(19,18,24) 111.8676 -DE/DX = 0.0 ! ! A37 A(23,18,24) 105.2907 -DE/DX = 0.0 ! ! A38 A(18,19,20) 111.2255 -DE/DX = 0.0 ! ! A39 A(18,19,21) 111.204 -DE/DX = 0.0 ! ! A40 A(18,19,22) 109.6544 -DE/DX = 0.0 ! ! A41 A(20,19,21) 107.9934 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.359 -DE/DX = 0.0 ! ! A43 A(21,19,22) 108.3081 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.307 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -179.5187 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 131.4335 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -46.7783 -DE/DX = 0.0 ! ! D5 D(25,1,2,3) -122.2 -DE/DX = 0.0 ! ! D6 D(25,1,2,15) 59.5883 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.4307 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.9839 -DE/DX = 0.0 ! ! D9 D(16,1,6,5) -127.2641 -DE/DX = 0.0 ! ! D10 D(16,1,6,7) 54.3213 -DE/DX = 0.0 ! ! D11 D(25,1,6,5) 122.5584 -DE/DX = 0.0 ! ! D12 D(25,1,6,7) -55.8561 -DE/DX = 0.0 ! ! D13 D(2,1,16,17) 47.5946 -DE/DX = 0.0 ! ! D14 D(2,1,16,18) -133.2251 -DE/DX = 0.0 ! ! D15 D(6,1,16,17) 179.2847 -DE/DX = 0.0 ! ! D16 D(6,1,16,18) -1.535 -DE/DX = 0.0 ! ! D17 D(25,1,16,17) -65.3144 -DE/DX = 0.0 ! ! D18 D(25,1,16,18) 113.8659 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.1601 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) -179.0699 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 178.317 -DE/DX = 0.0 ! ! D22 D(15,2,3,14) -0.913 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.9756 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.9063 -DE/DX = 0.0 ! ! D25 D(14,3,4,5) -179.7959 -DE/DX = 0.0 ! ! D26 D(14,3,4,9) 0.3223 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.8521 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 178.3623 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 179.0398 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -1.7458 -DE/DX = 0.0 ! ! D31 D(3,4,9,10) -0.5507 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) 179.5614 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.4119 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 177.988 -DE/DX = 0.0 ! ! D35 D(8,5,6,1) -179.5917 -DE/DX = 0.0 ! ! D36 D(8,5,6,7) -1.1918 -DE/DX = 0.0 ! ! D37 D(4,9,10,11) -179.821 -DE/DX = 0.0 ! ! D38 D(4,9,10,12) -61.2435 -DE/DX = 0.0 ! ! D39 D(4,9,10,13) 61.6036 -DE/DX = 0.0 ! ! D40 D(1,16,18,19) 178.7099 -DE/DX = 0.0 ! ! D41 D(1,16,18,23) -57.9882 -DE/DX = 0.0 ! ! D42 D(1,16,18,24) 54.567 -DE/DX = 0.0 ! ! D43 D(17,16,18,19) -2.1828 -DE/DX = 0.0 ! ! D44 D(17,16,18,23) 121.1191 -DE/DX = 0.0 ! ! D45 D(17,16,18,24) -126.3257 -DE/DX = 0.0 ! ! D46 D(16,18,19,20) -60.3874 -DE/DX = 0.0 ! ! D47 D(16,18,19,21) 60.0189 -DE/DX = 0.0 ! ! D48 D(16,18,19,22) 179.7772 -DE/DX = 0.0 ! ! D49 D(23,18,19,20) 178.4751 -DE/DX = 0.0 ! ! D50 D(23,18,19,21) -61.1186 -DE/DX = 0.0 ! ! D51 D(23,18,19,22) 58.6398 -DE/DX = 0.0 ! ! D52 D(24,18,19,20) 61.1101 -DE/DX = 0.0 ! ! D53 D(24,18,19,21) -178.4836 -DE/DX = 0.0 ! ! D54 D(24,18,19,22) -58.7253 -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 0.218646D+01 0.555742D+01 0.185376D+02 x 0.183100D+01 0.465395D+01 0.155239D+02 y 0.868990D+00 0.220875D+01 0.736761D+01 z 0.820290D+00 0.208497D+01 0.695471D+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 0.156257D+03 0.231548D+02 0.257632D+02 aniso 0.115380D+03 0.170976D+02 0.190237D+02 xx 0.193628D+03 0.286927D+02 0.319249D+02 yx 0.210892D+02 0.312509D+01 0.347713D+01 yy 0.107124D+03 0.158741D+02 0.176623D+02 zx 0.415074D+02 0.615076D+01 0.684364D+01 zy 0.171888D+02 0.254711D+01 0.283405D+01 zz 0.168018D+03 0.248977D+02 0.277024D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01838970 0.03784709 -0.02574519 6 -2.32087407 -1.12983827 1.00998405 6 -2.41364712 -2.20232386 3.32871853 6 -0.19847845 -2.21001968 4.86050989 6 2.08980350 -1.06949297 3.99176355 6 2.18078847 0.00388548 1.68263582 1 3.90524648 0.91700773 1.06790131 1 3.70164050 -1.08275877 5.24947865 8 -0.07535517 -3.22288555 7.09610436 6 -2.25125106 -4.44199828 8.25192521 1 -1.57589966 -5.08326855 10.07702360 1 -3.77101779 -3.07660079 8.48564395 1 -2.84401307 -6.03947820 7.10062687 1 -4.13925751 -3.06189595 3.99813484 1 -3.97203766 -1.15324604 -0.19860431 6 0.41820002 -1.02685873 -2.85395556 8 -1.35835962 -1.03150862 -4.24844099 6 3.03925737 -1.89768372 -3.52463582 6 3.27352555 -2.92645842 -6.20363216 1 2.04509432 -4.55608659 -6.48694276 1 2.76619746 -1.49712374 -7.59767927 1 5.21827756 -3.51091073 -6.55405507 1 4.31324999 -0.29087902 -3.22786133 1 3.59335853 -3.30349370 -2.10686610 1 -0.44032734 2.02549107 -0.49396769 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218646D+01 0.555742D+01 0.185376D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218646D+01 0.555742D+01 0.185376D+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 0.156257D+03 0.231548D+02 0.257632D+02 aniso 0.115380D+03 0.170976D+02 0.190237D+02 xx 0.138499D+03 0.205235D+02 0.228355D+02 yx 0.963178D+01 0.142728D+01 0.158807D+01 yy 0.108666D+03 0.161026D+02 0.179166D+02 zx -0.125594D+02 -0.186111D+01 -0.207077D+01 zy -0.276001D+02 -0.408991D+01 -0.455064D+01 zz 0.221605D+03 0.328384D+02 0.365377D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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) para propylium anisole arenium\\1,1\C ,-0.0210249745,0.0146679182,-0.0049217325\C,-0.0095595805,-0.019542870 2,1.4666295579\C,1.1312866456,-0.0223353531,2.1936438438\C,2.385510342 ,0.012512483,1.5177207976\C,2.4478386715,0.0709407376,0.0913264377\C,1 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entry for this job was punched. The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 4 hours 44 minutes 22.8 seconds. Elapsed time: 0 days 0 hours 23 minutes 44.2 seconds. File lengths (MBytes): RWF= 401 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 12:10:42 2020.