Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81339/Gau-10339.inp" -scrdir="/home/scan-user-1/run/81339/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5486453.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --- exo --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03378 0.47324 -0.61479 C -0.51162 0.53992 -0.22788 C -1.54399 2.81983 -0.46248 C -2.6012 1.74074 -0.73985 H -2.55798 -0.06273 0.14866 H -3.4031 1.84148 -0.03864 C 0.14945 1.2595 -1.40145 H -0.18397 0.7029 -2.25228 C -0.31218 2.67982 -1.37166 H -0.46532 3.04609 -2.36529 H -1.9768 3.79309 -0.56416 H -0.09316 -0.43999 -0.13003 C -0.87958 2.6868 0.91917 H -0.01067 3.30721 0.84853 H -1.47839 3.00182 1.74808 C -0.4954 1.22815 1.13351 H 0.43518 1.19227 1.66042 H -1.2436 0.71048 1.69666 C 1.68012 1.41458 -1.36648 C 0.85213 3.40422 -0.69248 O 2.11041 2.74456 -0.96346 O 0.72921 4.43475 0.0192 O 2.47826 0.48839 -1.66433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.572 estimate D2E/DX2 ! ! R2 R(1,4) 1.3943 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5271 estimate D2E/DX2 ! ! R5 R(2,12) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.5256 estimate D2E/DX2 ! ! R7 R(3,4) 1.5359 estimate D2E/DX2 ! ! R8 R(3,9) 1.5374 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 1.5389 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.4937 estimate D2E/DX2 ! ! R14 R(7,19) 1.5389 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,20) 1.5302 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.5236 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,21) 1.4548 estimate D2E/DX2 ! ! R23 R(19,23) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.4463 estimate D2E/DX2 ! ! R25 R(20,22) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 112.1829 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.6637 estimate D2E/DX2 ! ! A3 A(4,1,5) 108.6614 estimate D2E/DX2 ! ! A4 A(1,2,7) 104.4781 estimate D2E/DX2 ! ! A5 A(1,2,12) 111.2447 estimate D2E/DX2 ! ! A6 A(1,2,16) 104.4224 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.4218 estimate D2E/DX2 ! ! A8 A(7,2,16) 117.9446 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.1096 estimate D2E/DX2 ! ! A10 A(4,3,9) 112.3791 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.0882 estimate D2E/DX2 ! ! A12 A(4,3,13) 113.4899 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.5322 estimate D2E/DX2 ! ! A14 A(9,3,13) 100.2041 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.7909 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.0204 estimate D2E/DX2 ! ! A17 A(1,4,6) 109.3779 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.3516 estimate D2E/DX2 ! ! A19 A(2,7,8) 103.3601 estimate D2E/DX2 ! ! A20 A(2,7,9) 107.3937 estimate D2E/DX2 ! ! A21 A(2,7,19) 117.4254 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.4676 estimate D2E/DX2 ! ! A23 A(8,7,19) 112.3603 estimate D2E/DX2 ! ! A24 A(9,7,19) 102.1879 estimate D2E/DX2 ! ! A25 A(3,9,7) 110.243 estimate D2E/DX2 ! ! A26 A(3,9,10) 113.7859 estimate D2E/DX2 ! ! A27 A(3,9,20) 107.7007 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.56 estimate D2E/DX2 ! ! A29 A(7,9,20) 102.9342 estimate D2E/DX2 ! ! A30 A(10,9,20) 111.0392 estimate D2E/DX2 ! ! A31 A(3,13,14) 103.9583 estimate D2E/DX2 ! ! A32 A(3,13,15) 115.3708 estimate D2E/DX2 ! ! A33 A(3,13,16) 108.5386 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.566 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.0779 estimate D2E/DX2 ! ! A36 A(15,13,16) 108.3006 estimate D2E/DX2 ! ! A37 A(2,16,13) 107.6794 estimate D2E/DX2 ! ! A38 A(2,16,17) 115.694 estimate D2E/DX2 ! ! A39 A(2,16,18) 104.1219 estimate D2E/DX2 ! ! A40 A(13,16,17) 108.7041 estimate D2E/DX2 ! ! A41 A(13,16,18) 111.156 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.4353 estimate D2E/DX2 ! ! A43 A(7,19,21) 113.1168 estimate D2E/DX2 ! ! A44 A(7,19,23) 123.4569 estimate D2E/DX2 ! ! A45 A(21,19,23) 123.4249 estimate D2E/DX2 ! ! A46 A(9,20,21) 111.2766 estimate D2E/DX2 ! ! A47 A(9,20,22) 124.3575 estimate D2E/DX2 ! ! A48 A(21,20,22) 124.3635 estimate D2E/DX2 ! ! A49 A(19,21,20) 102.2134 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -62.391 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.6492 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 62.0905 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 177.4463 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 59.4865 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -58.0722 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.2569 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -119.8763 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.421 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.2877 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -52.2077 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 69.1579 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -176.524 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 66.9921 estimate D2E/DX2 ! ! D15 D(12,2,7,9) -171.6423 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -57.3242 estimate D2E/DX2 ! ! D17 D(16,2,7,8) -167.5587 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -46.1931 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 68.125 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -70.1171 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 168.0887 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 47.9689 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 45.2641 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -76.5301 estimate D2E/DX2 ! ! D25 D(7,2,16,18) 163.3501 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 170.8662 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 49.072 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -71.0478 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 55.9746 estimate D2E/DX2 ! ! D30 D(9,3,4,6) 176.1238 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.6475 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -60.2033 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -56.8456 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 63.3037 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -47.0935 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 77.7681 estimate D2E/DX2 ! ! D37 D(4,3,9,20) -158.6933 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -170.5186 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -45.657 estimate D2E/DX2 ! ! D40 D(11,3,9,20) 77.8816 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 73.7099 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -161.4285 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -37.8899 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 164.6402 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -75.3741 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 46.3322 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 44.6378 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 164.6235 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -73.6702 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -71.6905 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 48.2952 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 170.0015 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -15.7233 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -142.4099 estimate D2E/DX2 ! ! D55 D(2,7,9,20) 98.9341 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 98.3924 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -28.2941 estimate D2E/DX2 ! ! D58 D(8,7,9,20) -146.9502 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -139.8797 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 93.4337 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -25.2223 estimate D2E/DX2 ! ! D62 D(2,7,19,21) -101.6673 estimate D2E/DX2 ! ! D63 D(2,7,19,23) 78.764 estimate D2E/DX2 ! ! D64 D(8,7,19,21) 138.666 estimate D2E/DX2 ! ! D65 D(8,7,19,23) -40.9028 estimate D2E/DX2 ! ! D66 D(9,7,19,21) 15.5026 estimate D2E/DX2 ! ! D67 D(9,7,19,23) -164.0662 estimate D2E/DX2 ! ! D68 D(3,9,20,21) 146.3612 estimate D2E/DX2 ! ! D69 D(3,9,20,22) -33.0928 estimate D2E/DX2 ! ! D70 D(7,9,20,21) 29.8772 estimate D2E/DX2 ! ! D71 D(7,9,20,22) -149.5768 estimate D2E/DX2 ! ! D72 D(10,9,20,21) -88.4434 estimate D2E/DX2 ! ! D73 D(10,9,20,22) 92.1025 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 17.1048 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 143.1444 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -96.3446 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -96.5929 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 29.4468 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 149.9578 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 143.0428 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -90.9176 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 29.5934 estimate D2E/DX2 ! ! D83 D(7,19,21,20) 2.2926 estimate D2E/DX2 ! ! D84 D(23,19,21,20) -178.1385 estimate D2E/DX2 ! ! D85 D(9,20,21,19) -19.6819 estimate D2E/DX2 ! ! D86 D(22,20,21,19) 159.772 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033784 0.473240 -0.614791 2 6 0 -0.511616 0.539921 -0.227884 3 6 0 -1.543990 2.819826 -0.462484 4 6 0 -2.601199 1.740737 -0.739849 5 1 0 -2.557980 -0.062731 0.148657 6 1 0 -3.403105 1.841485 -0.038638 7 6 0 0.149448 1.259505 -1.401450 8 1 0 -0.183974 0.702899 -2.252284 9 6 0 -0.312181 2.679818 -1.371657 10 1 0 -0.465318 3.046087 -2.365285 11 1 0 -1.976799 3.793087 -0.564163 12 1 0 -0.093159 -0.439986 -0.130026 13 6 0 -0.879585 2.686800 0.919170 14 1 0 -0.010673 3.307206 0.848531 15 1 0 -1.478385 3.001822 1.748085 16 6 0 -0.495404 1.228145 1.133509 17 1 0 0.435177 1.192272 1.660416 18 1 0 -1.243596 0.710484 1.696657 19 6 0 1.680124 1.414581 -1.366485 20 6 0 0.852127 3.404223 -0.692477 21 8 0 2.110407 2.744563 -0.963461 22 8 0 0.729208 4.434746 0.019199 23 8 0 2.478261 0.488387 -1.664331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571985 0.000000 3 C 2.401991 2.513723 0.000000 4 C 1.394327 2.463823 1.535921 0.000000 5 H 1.070000 2.166235 3.116216 2.010922 0.000000 6 H 2.019675 3.176569 2.143153 1.070000 2.091734 7 C 2.450213 1.527110 2.486763 2.869731 3.388408 8 H 2.481113 2.057209 3.087784 3.034394 3.462169 9 C 2.899267 2.434574 1.537385 2.553557 3.857012 10 H 3.484803 3.294161 2.198950 2.984621 4.512636 11 H 3.320722 3.583705 1.070000 2.152413 3.963990 12 H 2.198864 1.070000 3.583548 3.379009 2.509050 13 C 2.930028 2.461753 1.538863 2.571252 3.312193 14 H 3.776989 3.011226 2.075418 3.418713 4.281947 15 H 3.505050 3.301523 2.219018 3.006802 3.621488 16 C 2.448070 1.525551 2.485996 2.864715 2.624979 17 H 3.433561 2.210805 3.327573 3.909177 3.580424 18 H 2.454276 2.066094 3.033389 2.973393 2.172963 19 C 3.904392 2.620147 3.631369 4.339214 4.737049 20 C 4.114021 3.206223 2.477053 3.833390 4.935190 21 O 4.738649 3.503788 3.689345 4.822541 5.559815 22 O 4.871303 4.095163 2.829738 4.350338 5.572222 23 O 4.632527 3.317439 4.801932 5.312623 5.380928 6 7 8 9 10 6 H 0.000000 7 C 3.849232 0.000000 8 H 4.069325 1.070000 0.000000 9 C 3.468941 1.493746 2.167983 0.000000 10 H 3.936361 2.121035 2.362722 1.070000 0.000000 11 H 2.473717 3.411893 3.951359 2.159252 2.467109 12 H 4.021095 2.136269 2.412139 3.364936 4.157835 13 C 2.828447 2.912277 3.804979 2.360061 3.329918 14 H 3.800526 3.046495 4.053085 2.326748 3.256301 15 H 2.871116 3.950326 4.792025 3.346119 4.236517 16 C 3.194501 2.615881 3.440417 2.901169 3.943016 17 H 4.247431 3.075904 3.991498 3.459018 4.522587 18 H 2.992305 3.440968 4.088642 3.763026 4.749750 19 C 5.271114 1.538909 2.183116 2.360112 2.874428 20 C 4.580027 2.365631 3.286891 1.530248 2.159215 21 O 5.663008 2.498518 3.330712 2.457590 2.947947 22 O 4.878971 3.526545 4.463207 2.469564 3.006831 23 O 6.250137 2.467205 2.734813 3.560140 3.962048 11 12 13 14 15 11 H 0.000000 12 H 4.653546 0.000000 13 C 2.151286 3.390586 0.000000 14 H 2.469299 3.873735 1.070000 0.000000 15 H 2.494195 4.158388 1.070000 1.748324 0.000000 16 C 3.414023 2.130958 1.523552 2.153757 2.118935 17 H 4.186959 2.479735 2.124067 2.308871 2.635124 18 H 3.892472 2.446192 2.154720 2.997062 2.303910 19 C 4.435550 2.848295 3.659900 3.368548 4.711269 20 C 2.858409 3.998482 2.472029 1.768768 3.398464 21 O 4.238408 3.961271 3.533792 2.845850 4.505341 22 O 2.841569 4.945863 2.540369 1.583212 3.148934 23 O 5.654996 3.134991 4.773115 4.522721 5.798016 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.746915 0.000000 19 C 3.319285 3.280464 4.292637 0.000000 20 C 3.144102 3.256176 4.166082 2.257994 0.000000 21 O 3.672473 3.478611 4.739519 1.454793 1.446324 22 O 3.608829 3.646050 4.536071 3.456263 1.258400 23 O 4.149438 3.965298 5.019740 1.258400 3.477198 21 22 23 21 O 0.000000 22 O 2.393752 0.000000 23 O 2.390996 4.633272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.042272 -1.439020 -0.345336 2 6 0 -0.704677 -1.315728 0.471227 3 6 0 -1.367469 0.849874 -0.619496 4 6 0 -2.406139 -0.233839 -0.944741 5 1 0 -2.823694 -1.739693 0.320904 6 1 0 -3.363565 0.070850 -0.576774 7 6 0 0.347823 -0.950017 -0.573073 8 1 0 0.222389 -1.701611 -1.324253 9 6 0 0.055191 0.440349 -1.034079 10 1 0 0.243344 0.535846 -2.083068 11 1 0 -1.642458 1.773714 -1.084040 12 1 0 -0.442902 -2.246577 0.929369 13 6 0 -1.159723 1.067132 0.889723 14 1 0 -0.246739 1.622147 0.947322 15 1 0 -1.938846 1.606355 1.386821 16 6 0 -1.016927 -0.293645 1.559875 17 1 0 -0.293341 -0.215604 2.344243 18 1 0 -1.949751 -0.623147 1.967511 19 6 0 1.807128 -0.834529 -0.098380 20 6 0 1.038203 1.284995 -0.220494 21 8 0 2.240888 0.541943 0.084919 22 8 0 0.823140 2.469744 0.145139 23 8 0 2.552064 -1.828652 0.102517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3164226 0.9157271 0.6812282 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.5188746620 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.604094970 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24661 -19.17858 -19.17308 -10.36274 -10.35378 Alpha occ. eigenvalues -- -10.23190 -10.23161 -10.22138 -10.21333 -10.20937 Alpha occ. eigenvalues -- -10.20862 -10.19471 -10.17102 -1.12385 -1.06021 Alpha occ. eigenvalues -- -1.02518 -0.90928 -0.81168 -0.78601 -0.76616 Alpha occ. eigenvalues -- -0.68451 -0.64787 -0.62749 -0.60977 -0.58502 Alpha occ. eigenvalues -- -0.55011 -0.51822 -0.50456 -0.49585 -0.47323 Alpha occ. eigenvalues -- -0.46541 -0.46213 -0.44642 -0.43401 -0.42475 Alpha occ. eigenvalues -- -0.41626 -0.40198 -0.38468 -0.38167 -0.35477 Alpha occ. eigenvalues -- -0.33972 -0.33643 -0.33379 -0.31095 -0.30152 Alpha occ. eigenvalues -- -0.28092 -0.25809 Alpha virt. eigenvalues -- -0.06630 -0.06192 -0.04456 0.05725 0.09637 Alpha virt. eigenvalues -- 0.10683 0.11876 0.12910 0.13577 0.14480 Alpha virt. eigenvalues -- 0.15695 0.16276 0.16716 0.18072 0.18678 Alpha virt. eigenvalues -- 0.19580 0.20645 0.21658 0.22821 0.24274 Alpha virt. eigenvalues -- 0.26830 0.27452 0.30117 0.32210 0.34241 Alpha virt. eigenvalues -- 0.34590 0.37079 0.39164 0.46575 0.48985 Alpha virt. eigenvalues -- 0.49677 0.52191 0.53445 0.53562 0.54887 Alpha virt. eigenvalues -- 0.55987 0.56984 0.58534 0.60267 0.60828 Alpha virt. eigenvalues -- 0.62277 0.62858 0.63795 0.65068 0.65563 Alpha virt. eigenvalues -- 0.67367 0.68498 0.72901 0.73794 0.74894 Alpha virt. eigenvalues -- 0.76968 0.79096 0.79802 0.82086 0.82825 Alpha virt. eigenvalues -- 0.83875 0.85289 0.86734 0.87201 0.87683 Alpha virt. eigenvalues -- 0.88522 0.89858 0.91384 0.92724 0.95287 Alpha virt. eigenvalues -- 0.95630 0.96709 0.98228 0.99574 1.01508 Alpha virt. eigenvalues -- 1.02630 1.05381 1.06676 1.09029 1.11078 Alpha virt. eigenvalues -- 1.12927 1.17275 1.17687 1.18339 1.25359 Alpha virt. eigenvalues -- 1.31385 1.33832 1.35852 1.38434 1.41209 Alpha virt. eigenvalues -- 1.44560 1.45973 1.53648 1.55449 1.56213 Alpha virt. eigenvalues -- 1.59881 1.62150 1.64023 1.65778 1.67892 Alpha virt. eigenvalues -- 1.69158 1.70704 1.73483 1.73808 1.74134 Alpha virt. eigenvalues -- 1.76948 1.78458 1.81306 1.82389 1.83538 Alpha virt. eigenvalues -- 1.84947 1.85973 1.88828 1.89687 1.92290 Alpha virt. eigenvalues -- 1.93326 1.95239 1.95757 1.99001 2.02638 Alpha virt. eigenvalues -- 2.04290 2.04772 2.07356 2.09031 2.11843 Alpha virt. eigenvalues -- 2.15380 2.17370 2.21230 2.22860 2.24566 Alpha virt. eigenvalues -- 2.30019 2.30891 2.31873 2.34416 2.36696 Alpha virt. eigenvalues -- 2.40059 2.42689 2.44259 2.45987 2.48539 Alpha virt. eigenvalues -- 2.50598 2.50922 2.54603 2.58049 2.60893 Alpha virt. eigenvalues -- 2.63730 2.64305 2.65773 2.67552 2.71414 Alpha virt. eigenvalues -- 2.73632 2.75181 2.78896 2.80554 2.83350 Alpha virt. eigenvalues -- 2.88007 2.92710 2.92826 3.04611 3.10890 Alpha virt. eigenvalues -- 3.95658 4.09421 4.16517 4.22852 4.26348 Alpha virt. eigenvalues -- 4.35904 4.40607 4.46666 4.51215 4.61344 Alpha virt. eigenvalues -- 4.63942 4.77304 4.93235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121840 0.374842 -0.050944 0.555741 0.361574 -0.046838 2 C 0.374842 4.976631 -0.000816 -0.067087 -0.053946 0.007508 3 C -0.050944 -0.000816 4.976139 0.398836 0.006496 -0.052676 4 C 0.555741 -0.067087 0.398836 5.049641 -0.046539 0.372403 5 H 0.361574 -0.053946 0.006496 -0.046539 0.591839 -0.013441 6 H -0.046838 0.007508 -0.052676 0.372403 -0.013441 0.578512 7 C -0.030536 0.365448 -0.050488 -0.014647 0.004111 0.000080 8 H -0.003877 -0.036758 0.001223 0.001064 0.000662 -0.000027 9 C -0.026011 -0.044345 0.329477 -0.031878 0.000813 0.004583 10 H -0.000275 0.004656 -0.021608 -0.000192 0.000024 0.000005 11 H 0.007774 0.000069 0.370745 -0.038978 -0.000377 -0.003339 12 H -0.034916 0.372424 -0.000022 0.006754 -0.003099 -0.000262 13 C -0.040059 -0.047282 0.358018 -0.033936 0.000577 0.001240 14 H 0.001755 -0.000899 -0.043533 0.003849 0.000059 -0.000303 15 H 0.000470 0.004558 -0.026711 -0.003045 0.000056 0.002239 16 C -0.036748 0.373178 -0.054578 -0.027047 -0.001353 -0.000275 17 H 0.004365 -0.024230 0.004812 0.001351 -0.000338 0.000074 18 H -0.007714 -0.042444 -0.001047 0.000307 0.009682 -0.000934 19 C 0.003787 -0.026422 0.003726 -0.000077 -0.000123 0.000013 20 C -0.000186 -0.003199 -0.045110 0.003475 0.000017 -0.000156 21 O -0.000084 -0.000133 0.003198 -0.000029 0.000001 0.000001 22 O -0.000029 0.000424 0.011107 0.000265 0.000000 0.000002 23 O -0.000027 -0.001386 -0.000079 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.030536 -0.003877 -0.026011 -0.000275 0.007774 -0.034916 2 C 0.365448 -0.036758 -0.044345 0.004656 0.000069 0.372424 3 C -0.050488 0.001223 0.329477 -0.021608 0.370745 -0.000022 4 C -0.014647 0.001064 -0.031878 -0.000192 -0.038978 0.006754 5 H 0.004111 0.000662 0.000813 0.000024 -0.000377 -0.003099 6 H 0.000080 -0.000027 0.004583 0.000005 -0.003339 -0.000262 7 C 5.330143 0.367518 0.237367 -0.036219 0.006207 -0.045908 8 H 0.367518 0.529607 -0.031570 -0.006630 -0.000195 -0.004318 9 C 0.237367 -0.031570 5.438094 0.361332 -0.035060 0.008191 10 H -0.036219 -0.006630 0.361332 0.519147 -0.005161 -0.000189 11 H 0.006207 -0.000195 -0.035060 -0.005161 0.591800 0.000003 12 H -0.045908 -0.004318 0.008191 -0.000189 0.000003 0.592302 13 C -0.023525 0.000283 -0.042007 0.005401 -0.047054 0.006054 14 H 0.000303 -0.000126 -0.022166 0.001138 -0.000078 -0.000143 15 H 0.000180 0.000018 0.007189 -0.000195 -0.004405 -0.000209 16 C -0.029755 0.005945 -0.030295 0.000180 0.006648 -0.047212 17 H -0.004210 -0.000123 0.000412 -0.000002 -0.000140 -0.002581 18 H 0.006168 -0.000207 0.000149 0.000021 -0.000192 -0.001713 19 C 0.293722 -0.024383 -0.056211 0.002532 -0.000139 -0.003642 20 C -0.043970 0.004674 0.282411 -0.023648 -0.002729 -0.000093 21 O -0.072599 0.001565 -0.072739 0.000275 0.000041 0.000143 22 O 0.002682 -0.000062 -0.073491 -0.000713 0.004565 0.000002 23 O -0.065370 -0.001373 0.003997 -0.000008 0.000001 0.003367 13 14 15 16 17 18 1 C -0.040059 0.001755 0.000470 -0.036748 0.004365 -0.007714 2 C -0.047282 -0.000899 0.004558 0.373178 -0.024230 -0.042444 3 C 0.358018 -0.043533 -0.026711 -0.054578 0.004812 -0.001047 4 C -0.033936 0.003849 -0.003045 -0.027047 0.001351 0.000307 5 H 0.000577 0.000059 0.000056 -0.001353 -0.000338 0.009682 6 H 0.001240 -0.000303 0.002239 -0.000275 0.000074 -0.000934 7 C -0.023525 0.000303 0.000180 -0.029755 -0.004210 0.006168 8 H 0.000283 -0.000126 0.000018 0.005945 -0.000123 -0.000207 9 C -0.042007 -0.022166 0.007189 -0.030295 0.000412 0.000149 10 H 0.005401 0.001138 -0.000195 0.000180 -0.000002 0.000021 11 H -0.047054 -0.000078 -0.004405 0.006648 -0.000140 -0.000192 12 H 0.006054 -0.000143 -0.000209 -0.047212 -0.002581 -0.001713 13 C 5.311556 0.377602 0.361808 0.333844 -0.042618 -0.027607 14 H 0.377602 0.484571 -0.019135 -0.031944 -0.004143 0.003709 15 H 0.361808 -0.019135 0.579749 -0.034131 0.002882 -0.011282 16 C 0.333844 -0.031944 -0.034131 5.113458 0.371996 0.369622 17 H -0.042618 -0.004143 0.002882 0.371996 0.556371 -0.031393 18 H -0.027607 0.003709 -0.011282 0.369622 -0.031393 0.584451 19 C 0.001870 -0.000172 -0.000026 -0.003116 0.002402 -0.000014 20 C -0.012089 0.001396 -0.000005 0.005942 -0.000041 -0.000192 21 O -0.002712 -0.002477 -0.000015 0.001910 0.000043 0.000011 22 O -0.085785 -0.000992 0.001834 0.001195 0.000317 -0.000065 23 O 0.000023 0.000000 0.000000 -0.000239 0.000019 -0.000003 19 20 21 22 23 1 C 0.003787 -0.000186 -0.000084 -0.000029 -0.000027 2 C -0.026422 -0.003199 -0.000133 0.000424 -0.001386 3 C 0.003726 -0.045110 0.003198 0.011107 -0.000079 4 C -0.000077 0.003475 -0.000029 0.000265 0.000000 5 H -0.000123 0.000017 0.000001 0.000000 0.000000 6 H 0.000013 -0.000156 0.000001 0.000002 0.000000 7 C 0.293722 -0.043970 -0.072599 0.002682 -0.065370 8 H -0.024383 0.004674 0.001565 -0.000062 -0.001373 9 C -0.056211 0.282411 -0.072739 -0.073491 0.003997 10 H 0.002532 -0.023648 0.000275 -0.000713 -0.000008 11 H -0.000139 -0.002729 0.000041 0.004565 0.000001 12 H -0.003642 -0.000093 0.000143 0.000002 0.003367 13 C 0.001870 -0.012089 -0.002712 -0.085785 0.000023 14 H -0.000172 0.001396 -0.002477 -0.000992 0.000000 15 H -0.000026 -0.000005 -0.000015 0.001834 0.000000 16 C -0.003116 0.005942 0.001910 0.001195 -0.000239 17 H 0.002402 -0.000041 0.000043 0.000317 0.000019 18 H -0.000014 -0.000192 0.000011 -0.000065 -0.000003 19 C 4.494935 -0.035789 0.177244 -0.000510 0.541186 20 C -0.035789 4.611331 0.189313 0.467904 -0.000265 21 O 0.177244 0.189313 8.325073 -0.044944 -0.047083 22 O -0.000510 0.467904 -0.044944 8.164343 -0.000014 23 O 0.541186 -0.000265 -0.047083 -0.000014 8.019111 Mulliken charges: 1 1 C -0.153905 2 C -0.130792 3 C -0.116166 4 C -0.130229 5 H 0.143307 6 H 0.151592 7 C -0.196703 8 H 0.197089 9 C -0.208241 10 H 0.200126 11 H 0.149994 12 H 0.155067 13 C -0.353603 14 H 0.251727 15 H 0.138177 16 C -0.287227 17 H 0.164775 18 H 0.150689 19 C 0.629208 20 C 0.601011 21 O -0.456004 22 O -0.448036 23 O -0.451857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010598 2 C 0.024275 3 C 0.033828 4 C 0.021363 7 C 0.000386 9 C -0.008114 13 C 0.036302 16 C 0.028237 19 C 0.629208 20 C 0.601011 21 O -0.456004 22 O -0.448036 23 O -0.451857 Electronic spatial extent (au): = 1801.8271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4401 Y= -0.4118 Z= -0.5730 Tot= 3.5117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9909 YY= -84.6344 ZZ= -71.2826 XY= 1.8688 XZ= -4.8475 YZ= -1.9064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6883 YY= -5.3317 ZZ= 8.0200 XY= 1.8688 XZ= -4.8475 YZ= -1.9064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6543 YYY= -4.5514 ZZZ= 2.3616 XYY= -10.1040 XXY= 16.2707 XXZ= 4.1624 XZZ= 12.5635 YZZ= 2.9281 YYZ= -0.9919 XYZ= 3.1101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1228.1989 YYYY= -826.3253 ZZZZ= -344.5561 XXXY= 24.5137 XXXZ= -32.1743 YYYX= -8.3888 YYYZ= -8.4226 ZZZX= -11.2665 ZZZY= -2.8497 XXYY= -363.2013 XXZZ= -261.5520 YYZZ= -179.8444 XXYZ= -7.8165 YYXZ= -10.4433 ZZXY= -6.0390 N-N= 8.385188746620D+02 E-N=-3.103785719692D+03 KE= 6.072558452693D+02 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 0.012189845 0.054336871 0.036387566 2 6 -0.012360579 -0.023810322 -0.022263302 3 6 -0.005549645 0.011715523 -0.025073287 4 6 0.059550328 -0.030645867 0.043497187 5 1 -0.016311538 -0.032968646 -0.010004597 6 1 -0.033638869 0.007182665 -0.015030150 7 6 0.026198190 0.007746690 0.013021436 8 1 0.007510687 -0.004180073 -0.018061795 9 6 -0.002973563 0.011583595 0.015973250 10 1 -0.000098524 0.012497338 -0.015340192 11 1 -0.003079696 0.017404528 -0.002625416 12 1 0.005916376 -0.017490313 -0.002025573 13 6 -0.027519554 -0.029895660 0.020232891 14 1 -0.022588430 -0.011556549 0.036580688 15 1 -0.014116024 0.010440607 0.009539898 16 6 -0.007380947 0.013707660 -0.017499783 17 1 0.017501190 -0.009381155 0.005646772 18 1 -0.007778232 -0.007551642 0.017241834 19 6 0.055962971 -0.071633400 -0.023816984 20 6 0.022931856 0.079536591 -0.000189449 21 8 -0.055731705 -0.019489807 0.003331959 22 8 0.048988180 -0.043872160 -0.074631303 23 8 -0.047622318 0.076323526 0.025108349 ------------------------------------------------------------------- Cartesian Forces: Max 0.079536591 RMS 0.029994091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092317047 RMS 0.022288941 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00422 0.00519 0.00566 0.00725 0.00882 Eigenvalues --- 0.01174 0.02031 0.02302 0.02760 0.03142 Eigenvalues --- 0.03626 0.03749 0.04081 0.04391 0.04500 Eigenvalues --- 0.05033 0.05078 0.05185 0.05317 0.05801 Eigenvalues --- 0.05890 0.06455 0.07020 0.07302 0.07470 Eigenvalues --- 0.07711 0.08397 0.08694 0.09105 0.09375 Eigenvalues --- 0.10421 0.11550 0.12594 0.15720 0.18915 Eigenvalues --- 0.21610 0.24854 0.24999 0.24999 0.25179 Eigenvalues --- 0.25415 0.26771 0.27057 0.27800 0.28653 Eigenvalues --- 0.28896 0.29457 0.29615 0.36094 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.42732 0.80209 0.80209 RFO step: Lambda=-2.02384099D-01 EMin= 4.22234947D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.10389044 RMS(Int)= 0.00411694 Iteration 2 RMS(Cart)= 0.00518745 RMS(Int)= 0.00059674 Iteration 3 RMS(Cart)= 0.00001902 RMS(Int)= 0.00059658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97062 -0.02211 0.00000 -0.03075 -0.03075 2.93987 R2 2.63490 -0.02845 0.00000 -0.02534 -0.02524 2.60966 R3 2.02201 0.01737 0.00000 0.01777 0.01777 2.03978 R4 2.88582 0.03298 0.00000 0.03740 0.03729 2.92311 R5 2.02201 0.01814 0.00000 0.01856 0.01856 2.04057 R6 2.88287 0.01791 0.00000 0.01947 0.01909 2.90196 R7 2.90247 -0.00814 0.00000 -0.00762 -0.00754 2.89493 R8 2.90524 0.06376 0.00000 0.07876 0.07885 2.98409 R9 2.02201 0.01733 0.00000 0.01773 0.01773 2.03974 R10 2.90803 0.04099 0.00000 0.05055 0.05085 2.95888 R11 2.02201 0.01604 0.00000 0.01642 0.01642 2.03842 R12 2.02201 0.01420 0.00000 0.01453 0.01453 2.03654 R13 2.82277 0.04684 0.00000 0.05531 0.05523 2.87800 R14 2.90812 -0.00751 0.00000 -0.01071 -0.01051 2.89761 R15 2.02201 0.01854 0.00000 0.01897 0.01897 2.04097 R16 2.89175 0.02259 0.00000 0.02791 0.02751 2.91926 R17 2.02201 -0.02745 0.00000 -0.02809 -0.02809 1.99392 R18 2.02201 0.01836 0.00000 0.01879 0.01879 2.04079 R19 2.87910 0.02195 0.00000 0.02504 0.02487 2.90397 R20 2.02201 0.01832 0.00000 0.01874 0.01874 2.04075 R21 2.02201 0.01817 0.00000 0.01859 0.01859 2.04059 R22 2.74916 -0.03419 0.00000 -0.03706 -0.03671 2.71245 R23 2.37803 -0.09232 0.00000 -0.05404 -0.05404 2.32399 R24 2.73316 -0.04519 0.00000 -0.04488 -0.04484 2.68831 R25 2.37803 -0.08293 0.00000 -0.04854 -0.04854 2.32949 A1 1.95796 0.00393 0.00000 0.00068 -0.00005 1.95792 A2 1.89654 0.01348 0.00000 0.03180 0.03140 1.92794 A3 1.89650 0.00623 0.00000 0.02135 0.02101 1.91751 A4 1.82349 -0.01004 0.00000 -0.01912 -0.01776 1.80573 A5 1.94159 0.00564 0.00000 0.00332 0.00300 1.94459 A6 1.82251 -0.02724 0.00000 -0.04420 -0.04379 1.77872 A7 1.90977 -0.01412 0.00000 -0.01922 -0.02024 1.88953 A8 2.05852 0.04358 0.00000 0.06797 0.06710 2.12563 A9 1.90432 0.00081 0.00000 0.00773 0.00740 1.91172 A10 1.96139 -0.01716 0.00000 -0.03038 -0.02832 1.93307 A11 1.92140 0.01296 0.00000 0.01169 0.01134 1.93274 A12 1.98077 -0.04601 0.00000 -0.07996 -0.07902 1.90176 A13 1.92915 -0.01086 0.00000 -0.01431 -0.01647 1.91268 A14 1.74889 0.05536 0.00000 0.09836 0.09747 1.84636 A15 1.91621 0.00809 0.00000 0.02049 0.01934 1.93555 A16 1.92022 0.02176 0.00000 0.03073 0.02982 1.95004 A17 1.90900 -0.00062 0.00000 0.00951 0.00848 1.91748 A18 1.90854 0.00939 0.00000 0.02541 0.02487 1.93342 A19 1.80397 -0.01918 0.00000 -0.03424 -0.03392 1.77005 A20 1.87437 0.00556 0.00000 0.01592 0.01541 1.88978 A21 2.04946 0.03042 0.00000 0.04413 0.04422 2.09368 A22 1.99784 0.01054 0.00000 0.01278 0.01293 2.01076 A23 1.96106 -0.01272 0.00000 -0.02766 -0.02711 1.93394 A24 1.78352 -0.01129 0.00000 -0.00542 -0.00648 1.77704 A25 1.92410 -0.02306 0.00000 -0.03243 -0.03298 1.89112 A26 1.98594 0.00329 0.00000 0.00410 0.00487 1.99081 A27 1.87973 0.05111 0.00000 0.09577 0.09631 1.97604 A28 1.92964 0.00703 0.00000 0.00275 0.00218 1.93182 A29 1.79654 -0.00361 0.00000 0.00251 0.00224 1.79879 A30 1.93800 -0.03488 0.00000 -0.07150 -0.07196 1.86604 A31 1.81441 0.00979 0.00000 0.01911 0.01927 1.83368 A32 2.01360 0.00182 0.00000 0.00155 0.00164 2.01525 A33 1.89436 -0.00438 0.00000 -0.00094 -0.00176 1.89259 A34 1.91229 -0.00879 0.00000 -0.01871 -0.01873 1.89356 A35 1.93867 -0.01329 0.00000 -0.02780 -0.02747 1.91121 A36 1.89020 0.01345 0.00000 0.02411 0.02429 1.91449 A37 1.87936 0.00355 0.00000 0.00713 0.00578 1.88514 A38 2.01924 0.00508 0.00000 0.00697 0.00733 2.02657 A39 1.81727 -0.00914 0.00000 -0.01516 -0.01480 1.80247 A40 1.89724 -0.00107 0.00000 0.00304 0.00356 1.90081 A41 1.94004 0.00309 0.00000 0.00215 0.00232 1.94236 A42 1.91001 -0.00148 0.00000 -0.00449 -0.00469 1.90532 A43 1.97426 0.00365 0.00000 0.00335 0.00338 1.97764 A44 2.15473 0.01496 0.00000 0.02007 0.01961 2.17434 A45 2.15417 -0.01871 0.00000 -0.02371 -0.02410 2.13007 A46 1.94214 -0.01000 0.00000 -0.01137 -0.01185 1.93030 A47 2.17045 0.04844 0.00000 0.06216 0.06231 2.23276 A48 2.17055 -0.03839 0.00000 -0.05062 -0.05046 2.12009 A49 1.78396 0.03159 0.00000 0.04135 0.04161 1.82557 D1 -1.08893 -0.01164 0.00000 -0.01369 -0.01368 -1.10261 D2 3.13547 0.00805 0.00000 0.01843 0.01871 -3.12901 D3 1.08368 0.01991 0.00000 0.03298 0.03314 1.11682 D4 3.09702 -0.03090 0.00000 -0.06203 -0.06221 3.03481 D5 1.03823 -0.01121 0.00000 -0.02991 -0.02982 1.00842 D6 -1.01355 0.00065 0.00000 -0.01535 -0.01539 -1.02894 D7 0.00448 0.00002 0.00000 -0.00048 -0.00023 0.00426 D8 -2.09224 -0.02460 0.00000 -0.05670 -0.05666 -2.14890 D9 2.10174 0.02350 0.00000 0.05392 0.05415 2.15589 D10 0.00502 -0.00113 0.00000 -0.00230 -0.00229 0.00273 D11 -0.91120 -0.00121 0.00000 0.00272 0.00244 -0.90876 D12 1.20703 0.00369 0.00000 0.00735 0.00688 1.21391 D13 -3.08093 0.01092 0.00000 0.03733 0.03725 -3.04368 D14 1.16923 -0.00708 0.00000 -0.01335 -0.01296 1.15627 D15 -2.99572 -0.00218 0.00000 -0.00873 -0.00852 -3.00424 D16 -1.00050 0.00506 0.00000 0.02125 0.02185 -0.97864 D17 -2.92445 0.01664 0.00000 0.03516 0.03548 -2.88897 D18 -0.80622 0.02153 0.00000 0.03978 0.03992 -0.76630 D19 1.18901 0.02877 0.00000 0.06976 0.07030 1.25930 D20 -1.22377 -0.00226 0.00000 -0.00170 -0.00113 -1.22491 D21 2.93370 -0.00700 0.00000 -0.01578 -0.01531 2.91839 D22 0.83721 -0.00164 0.00000 -0.00350 -0.00322 0.83400 D23 0.79001 -0.01078 0.00000 -0.02053 -0.02096 0.76905 D24 -1.33570 -0.01552 0.00000 -0.03462 -0.03513 -1.37083 D25 2.85100 -0.01016 0.00000 -0.02234 -0.02304 2.82796 D26 2.98218 0.00545 0.00000 0.01450 0.01508 2.99725 D27 0.85647 0.00071 0.00000 0.00041 0.00090 0.85737 D28 -1.24002 0.00607 0.00000 0.01269 0.01299 -1.22703 D29 0.97694 0.01161 0.00000 0.02056 0.02105 0.99799 D30 3.07394 0.03017 0.00000 0.06714 0.06816 -3.14108 D31 3.13544 -0.00514 0.00000 -0.01104 -0.01174 3.12370 D32 -1.05075 0.01342 0.00000 0.03554 0.03537 -1.01538 D33 -0.99214 -0.01806 0.00000 -0.03335 -0.03392 -1.02606 D34 1.10486 0.00049 0.00000 0.01323 0.01319 1.11805 D35 -0.82194 0.00283 0.00000 -0.00378 -0.00378 -0.82572 D36 1.35731 -0.00365 0.00000 -0.02277 -0.02298 1.33433 D37 -2.76972 -0.00839 0.00000 -0.04094 -0.03987 -2.80960 D38 -2.97611 0.00640 0.00000 0.01353 0.01296 -2.96315 D39 -0.79686 -0.00008 0.00000 -0.00547 -0.00624 -0.80310 D40 1.35929 -0.00482 0.00000 -0.02364 -0.02314 1.33615 D41 1.28648 -0.02647 0.00000 -0.05371 -0.05404 1.23244 D42 -2.81746 -0.03295 0.00000 -0.07271 -0.07324 -2.89070 D43 -0.66130 -0.03769 0.00000 -0.09088 -0.09014 -0.75144 D44 2.87351 0.00506 0.00000 0.02046 0.01952 2.89303 D45 -1.31553 0.00193 0.00000 0.01133 0.01053 -1.30500 D46 0.80865 0.01735 0.00000 0.04308 0.04214 0.85078 D47 0.77908 0.01292 0.00000 0.03351 0.03498 0.81406 D48 2.87322 0.00980 0.00000 0.02437 0.02599 2.89922 D49 -1.28579 0.02522 0.00000 0.05613 0.05760 -1.22819 D50 -1.25123 -0.00505 0.00000 -0.00636 -0.00719 -1.25842 D51 0.84291 -0.00818 0.00000 -0.01550 -0.01618 0.82673 D52 2.96709 0.00725 0.00000 0.01626 0.01543 2.98251 D53 -0.27442 0.00526 0.00000 0.01100 0.01140 -0.26303 D54 -2.48552 0.01292 0.00000 0.02772 0.02745 -2.45807 D55 1.72673 0.05228 0.00000 0.10838 0.10855 1.83527 D56 1.71727 -0.00896 0.00000 -0.01386 -0.01336 1.70392 D57 -0.49383 -0.00131 0.00000 0.00286 0.00270 -0.49112 D58 -2.56476 0.03806 0.00000 0.08352 0.08380 -2.48097 D59 -2.44136 -0.02642 0.00000 -0.04445 -0.04398 -2.48534 D60 1.63073 -0.01877 0.00000 -0.02772 -0.02792 1.60281 D61 -0.44021 0.02060 0.00000 0.05294 0.05317 -0.38704 D62 -1.77443 -0.02912 0.00000 -0.07941 -0.07936 -1.85379 D63 1.37469 -0.01330 0.00000 -0.03672 -0.03645 1.33824 D64 2.42018 -0.01577 0.00000 -0.04365 -0.04345 2.37673 D65 -0.71389 0.00005 0.00000 -0.00096 -0.00054 -0.71443 D66 0.27057 -0.01461 0.00000 -0.04102 -0.04102 0.22955 D67 -2.86349 0.00122 0.00000 0.00167 0.00189 -2.86160 D68 2.55449 -0.02724 0.00000 -0.05138 -0.04996 2.50452 D69 -0.57758 -0.03131 0.00000 -0.06954 -0.06836 -0.64594 D70 0.52146 -0.02076 0.00000 -0.05575 -0.05591 0.46555 D71 -2.61061 -0.02483 0.00000 -0.07392 -0.07430 -2.68491 D72 -1.54363 -0.01062 0.00000 -0.02690 -0.02791 -1.57154 D73 1.60749 -0.01469 0.00000 -0.04506 -0.04631 1.56118 D74 0.29853 -0.01802 0.00000 -0.03959 -0.03975 0.25879 D75 2.49834 -0.01012 0.00000 -0.02439 -0.02450 2.47384 D76 -1.68153 -0.01072 0.00000 -0.02665 -0.02655 -1.70808 D77 -1.68586 -0.02014 0.00000 -0.04706 -0.04716 -1.73302 D78 0.51394 -0.01224 0.00000 -0.03187 -0.03191 0.48203 D79 2.61726 -0.01285 0.00000 -0.03413 -0.03397 2.58329 D80 2.49657 -0.00982 0.00000 -0.02251 -0.02261 2.47396 D81 -1.58681 -0.00192 0.00000 -0.00731 -0.00736 -1.59417 D82 0.51650 -0.00252 0.00000 -0.00957 -0.00942 0.50708 D83 0.04001 0.00512 0.00000 0.01176 0.01173 0.05174 D84 -3.10910 -0.01054 0.00000 -0.03070 -0.02973 -3.13884 D85 -0.34351 0.00539 0.00000 0.02195 0.02263 -0.32089 D86 2.78855 0.01003 0.00000 0.04085 0.04036 2.82891 Item Value Threshold Converged? Maximum Force 0.092317 0.000450 NO RMS Force 0.022289 0.000300 NO Maximum Displacement 0.523034 0.001800 NO RMS Displacement 0.102656 0.001200 NO Predicted change in Energy=-1.058336D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991558 0.484276 -0.596703 2 6 0 -0.491307 0.546430 -0.189730 3 6 0 -1.532671 2.846402 -0.423155 4 6 0 -2.551253 1.740875 -0.718302 5 1 0 -2.552365 -0.099513 0.117299 6 1 0 -3.407165 1.825443 -0.067281 7 6 0 0.175901 1.269564 -1.383312 8 1 0 -0.177771 0.681091 -2.213993 9 6 0 -0.280249 2.722605 -1.376938 10 1 0 -0.457190 3.071336 -2.383694 11 1 0 -1.981697 3.820957 -0.540136 12 1 0 -0.063015 -0.441646 -0.110416 13 6 0 -0.981894 2.655997 1.030128 14 1 0 -0.126752 3.271902 1.082150 15 1 0 -1.657283 2.939881 1.823559 16 6 0 -0.567197 1.186557 1.204079 17 1 0 0.335194 1.145308 1.795867 18 1 0 -1.340709 0.616593 1.696892 19 6 0 1.701121 1.419471 -1.432254 20 6 0 0.961903 3.476207 -0.851993 21 8 0 2.149904 2.754113 -1.153671 22 8 0 0.998211 4.555526 -0.257578 23 8 0 2.481846 0.517739 -1.731860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555713 0.000000 3 C 2.412537 2.535507 0.000000 4 C 1.380972 2.439152 1.531930 0.000000 5 H 1.079404 2.181621 3.163903 2.021202 0.000000 6 H 2.020633 3.186392 2.163961 1.078687 2.114287 7 C 2.435839 1.546844 2.515460 2.846356 3.401418 8 H 2.438070 2.052822 3.119524 2.998941 3.418034 9 C 2.923604 2.487919 1.579111 2.560284 3.919133 10 H 3.498642 3.345114 2.247436 2.988102 4.549616 11 H 3.337175 3.614772 1.079383 2.163996 4.015964 12 H 2.193874 1.079824 3.615101 3.365152 2.523048 13 C 2.895232 2.485759 1.565771 2.521377 3.300374 14 H 3.750587 3.029649 2.103236 3.385834 4.263915 15 H 3.464016 3.337879 2.252108 2.949213 3.598668 16 C 2.401004 1.535651 2.516965 2.817675 2.603068 17 H 3.402224 2.232566 3.362543 3.873928 3.564430 18 H 2.387821 2.070205 3.082774 2.926190 2.115663 19 C 3.899821 2.666984 3.675843 4.323853 4.774994 20 C 4.211858 3.336765 2.608343 3.920652 5.106405 21 O 4.755426 3.574778 3.755467 4.828775 5.645341 22 O 5.062490 4.277396 3.058413 4.553375 5.866559 23 O 4.615305 3.349421 4.822004 5.277825 5.398487 6 7 8 9 10 6 H 0.000000 7 C 3.857370 0.000000 8 H 4.043130 1.077689 0.000000 9 C 3.506808 1.522971 2.208833 0.000000 10 H 3.952261 2.155910 2.412498 1.080037 0.000000 11 H 2.497524 3.446126 3.989324 2.191242 2.506942 12 H 4.040407 2.146063 2.387204 3.415223 4.202881 13 C 2.788559 3.014528 3.882162 2.508128 3.478792 14 H 3.764909 3.190527 4.192787 2.524362 3.487333 15 H 2.807015 4.053954 4.857254 3.490933 4.377040 16 C 3.176468 2.693265 3.477120 3.017189 4.054208 17 H 4.235463 3.185591 4.069103 3.596293 4.669709 18 H 2.973863 3.494873 4.080638 3.874053 4.843299 19 C 5.303069 1.533350 2.164845 2.372139 2.879618 20 C 4.735984 2.401951 3.311582 1.544805 2.126935 21 O 5.737916 2.480586 3.292381 2.440591 2.900090 22 O 5.186222 3.569457 4.496859 2.499405 2.973446 23 O 6.257903 2.450328 2.707895 3.551981 3.947616 11 12 13 14 15 11 H 0.000000 12 H 4.694229 0.000000 13 C 2.196012 3.426451 0.000000 14 H 2.524697 3.900860 1.055136 0.000000 15 H 2.543344 4.209118 1.079941 1.732757 0.000000 16 C 3.461670 2.152473 1.536713 2.134835 2.155502 17 H 4.240753 2.512152 2.145520 2.290237 2.681645 18 H 3.960191 2.453311 2.175429 2.983666 2.348176 19 C 4.486218 2.884993 3.845892 3.618680 4.918418 20 C 2.980082 4.117033 2.827272 2.228861 3.782374 21 O 4.310998 4.024707 3.819262 3.232672 4.836639 22 O 3.082091 5.110733 3.031042 2.169818 3.740734 23 O 5.679319 3.166357 4.919168 4.723224 5.969938 16 17 18 19 20 16 C 0.000000 17 H 1.079918 0.000000 18 H 1.079836 1.760110 0.000000 19 C 3.485651 3.515918 4.437217 0.000000 20 C 3.436287 3.582877 4.469477 2.261262 0.000000 21 O 3.924137 3.818534 4.987894 1.435369 1.422595 22 O 3.992104 4.035569 4.980532 3.421811 1.232712 23 O 4.285290 4.176938 5.135955 1.229803 3.440483 21 22 23 21 O 0.000000 22 O 2.318290 0.000000 23 O 2.333636 4.547351 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.106498 -1.283409 -0.492056 2 6 0 -0.848969 -1.280467 0.423836 3 6 0 -1.310911 0.991486 -0.602632 4 6 0 -2.352352 -0.041652 -1.044034 5 1 0 -2.972902 -1.618516 0.057635 6 1 0 -3.347712 0.283844 -0.785426 7 6 0 0.303851 -0.936506 -0.548493 8 1 0 0.152109 -1.666990 -1.326170 9 6 0 0.145947 0.514871 -0.982097 10 1 0 0.388087 0.628936 -2.028441 11 1 0 -1.507685 1.950645 -1.056901 12 1 0 -0.661008 -2.259558 0.838650 13 6 0 -1.330790 1.098625 0.959342 14 1 0 -0.446978 1.617699 1.209846 15 1 0 -2.171544 1.632046 1.377515 16 6 0 -1.275345 -0.321178 1.544636 17 1 0 -0.651098 -0.312317 2.425806 18 1 0 -2.260409 -0.673958 1.811544 19 6 0 1.755206 -0.960477 -0.054370 20 6 0 1.251451 1.240190 -0.183224 21 8 0 2.318306 0.348559 0.117758 22 8 0 1.280131 2.420728 0.170449 23 8 0 2.412764 -1.983129 0.130604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2986028 0.8646854 0.6525720 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.7575805353 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998847 -0.017063 0.021953 0.039141 Ang= -5.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667432434 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0093 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 0.005754827 0.041974628 0.036078206 2 6 -0.006019059 -0.023632825 -0.023828784 3 6 0.004312203 0.011213970 -0.024884517 4 6 0.040792091 -0.022717453 0.040779065 5 1 -0.010834016 -0.026813861 -0.015318841 6 1 -0.025831354 0.007679378 -0.018984968 7 6 0.016697971 0.017641425 0.015460359 8 1 0.007076549 0.000497615 -0.014424509 9 6 -0.005481670 0.001217005 0.023794001 10 1 -0.005702998 0.006663903 -0.008585940 11 1 -0.000959653 0.010694001 0.000456424 12 1 0.003832834 -0.010523021 -0.000873495 13 6 -0.016496581 -0.022525286 -0.007883373 14 1 0.015128386 0.016524931 0.010366730 15 1 -0.010506798 0.006818401 0.001678874 16 6 -0.001105014 0.016131122 -0.014258154 17 1 0.010982800 -0.007387838 0.002370264 18 1 -0.003263023 -0.003374220 0.013208694 19 6 0.037461849 -0.045947209 -0.016209658 20 6 0.008824917 0.048760475 0.013451622 21 8 -0.041877608 -0.020004581 0.003776459 22 8 0.003543379 -0.047044314 -0.031983895 23 8 -0.026330032 0.044153753 0.015815436 ------------------------------------------------------------------- Cartesian Forces: Max 0.048760475 RMS 0.020947584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056516752 RMS 0.009413219 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.33D-02 DEPred=-1.06D-01 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D-01 1.3919D+00 Trust test= 5.98D-01 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19819160 RMS(Int)= 0.01568383 Iteration 2 RMS(Cart)= 0.01878191 RMS(Int)= 0.00351808 Iteration 3 RMS(Cart)= 0.00023759 RMS(Int)= 0.00351248 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00351248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93987 -0.00677 -0.06150 0.00000 -0.06138 2.87850 R2 2.60966 -0.00718 -0.05048 0.00000 -0.05006 2.55960 R3 2.03978 0.01001 0.03554 0.00000 0.03554 2.07532 R4 2.92311 0.00506 0.07459 0.00000 0.07431 2.99742 R5 2.04057 0.01108 0.03713 0.00000 0.03713 2.07770 R6 2.90196 0.00993 0.03817 0.00000 0.03646 2.93842 R7 2.89493 -0.00303 -0.01508 0.00000 -0.01488 2.88005 R8 2.98409 -0.00820 0.15770 0.00000 0.15795 3.14204 R9 2.03974 0.01001 0.03546 0.00000 0.03546 2.07520 R10 2.95888 0.00261 0.10170 0.00000 0.10300 3.06187 R11 2.03842 0.00965 0.03283 0.00000 0.03283 2.07126 R12 2.03654 0.00853 0.02906 0.00000 0.02906 2.06560 R13 2.87800 0.01001 0.11045 0.00000 0.11013 2.98812 R14 2.89761 -0.00998 -0.02101 0.00000 -0.01980 2.87781 R15 2.04097 0.01109 0.03793 0.00000 0.03793 2.07891 R16 2.91926 -0.01224 0.05502 0.00000 0.05291 2.97217 R17 1.99392 0.02243 -0.05618 0.00000 -0.05618 1.93774 R18 2.04079 0.00959 0.03757 0.00000 0.03757 2.07837 R19 2.90397 0.01314 0.04974 0.00000 0.04881 2.95278 R20 2.04075 0.01077 0.03748 0.00000 0.03748 2.07823 R21 2.04059 0.01014 0.03717 0.00000 0.03717 2.07777 R22 2.71245 -0.02193 -0.07341 0.00000 -0.07157 2.64089 R23 2.32399 -0.05294 -0.10808 0.00000 -0.10808 2.21591 R24 2.68831 -0.01847 -0.08968 0.00000 -0.08942 2.59890 R25 2.32949 -0.05652 -0.09709 0.00000 -0.09709 2.23240 A1 1.95792 0.00170 -0.00009 0.00000 -0.00452 1.95339 A2 1.92794 0.01209 0.06279 0.00000 0.06057 1.98850 A3 1.91751 0.00527 0.04202 0.00000 0.04003 1.95754 A4 1.80573 0.00223 -0.03551 0.00000 -0.02678 1.77895 A5 1.94459 0.00239 0.00600 0.00000 0.00394 1.94853 A6 1.77872 -0.00627 -0.08758 0.00000 -0.08440 1.69433 A7 1.88953 -0.00189 -0.04048 0.00000 -0.04600 1.84353 A8 2.12563 -0.00227 0.13421 0.00000 0.12792 2.25355 A9 1.91172 0.00578 0.01481 0.00000 0.01272 1.92445 A10 1.93307 -0.00205 -0.05663 0.00000 -0.04382 1.88925 A11 1.93274 0.00612 0.02267 0.00000 0.02027 1.95300 A12 1.90176 -0.00813 -0.15803 0.00000 -0.15078 1.75097 A13 1.91268 -0.00227 -0.03294 0.00000 -0.04499 1.86769 A14 1.84636 0.00432 0.19493 0.00000 0.18814 2.03449 A15 1.93555 0.00183 0.03868 0.00000 0.03127 1.96683 A16 1.95004 0.00837 0.05965 0.00000 0.05359 2.00363 A17 1.91748 0.00361 0.01696 0.00000 0.01139 1.92887 A18 1.93342 0.00913 0.04975 0.00000 0.04674 1.98016 A19 1.77005 0.00225 -0.06785 0.00000 -0.06536 1.70469 A20 1.88978 -0.00152 0.03082 0.00000 0.02748 1.91726 A21 2.09368 0.00128 0.08844 0.00000 0.08874 2.18242 A22 2.01076 -0.00275 0.02586 0.00000 0.02640 2.03716 A23 1.93394 -0.00502 -0.05422 0.00000 -0.05074 1.88320 A24 1.77704 0.00529 -0.01295 0.00000 -0.01881 1.75822 A25 1.89112 0.00471 -0.06596 0.00000 -0.06910 1.82202 A26 1.99081 -0.00119 0.00973 0.00000 0.01353 2.00433 A27 1.97604 0.00272 0.19261 0.00000 0.19542 2.17146 A28 1.93182 -0.00267 0.00436 0.00000 0.00165 1.93347 A29 1.79879 -0.00289 0.00449 0.00000 0.00200 1.80078 A30 1.86604 -0.00103 -0.14391 0.00000 -0.14602 1.72002 A31 1.83368 0.00075 0.03853 0.00000 0.03983 1.87351 A32 2.01525 -0.00247 0.00329 0.00000 0.00378 2.01902 A33 1.89259 -0.00103 -0.00353 0.00000 -0.00912 1.88347 A34 1.89356 -0.00242 -0.03746 0.00000 -0.03759 1.85597 A35 1.91121 -0.00021 -0.05493 0.00000 -0.05258 1.85863 A36 1.91449 0.00519 0.04857 0.00000 0.05000 1.96449 A37 1.88514 0.00135 0.01156 0.00000 0.00389 1.88903 A38 2.02657 -0.00266 0.01466 0.00000 0.01641 2.04298 A39 1.80247 0.00099 -0.02961 0.00000 -0.02716 1.77530 A40 1.90081 0.00382 0.00712 0.00000 0.01050 1.91131 A41 1.94236 -0.00165 0.00464 0.00000 0.00503 1.94739 A42 1.90532 -0.00215 -0.00938 0.00000 -0.01050 1.89482 A43 1.97764 -0.01517 0.00676 0.00000 0.00701 1.98465 A44 2.17434 0.01843 0.03922 0.00000 0.03635 2.21069 A45 2.13007 -0.00334 -0.04820 0.00000 -0.05014 2.07994 A46 1.93030 -0.00874 -0.02369 0.00000 -0.02622 1.90408 A47 2.23276 0.00994 0.12463 0.00000 0.12541 2.35817 A48 2.12009 -0.00119 -0.10092 0.00000 -0.09997 2.02012 A49 1.82557 0.02438 0.08322 0.00000 0.08439 1.90996 D1 -1.10261 0.00523 -0.02737 0.00000 -0.02688 -1.12949 D2 -3.12901 0.00511 0.03742 0.00000 0.03893 -3.09008 D3 1.11682 0.00080 0.06627 0.00000 0.06684 1.18366 D4 3.03481 -0.01157 -0.12442 0.00000 -0.12503 2.90978 D5 1.00842 -0.01169 -0.05963 0.00000 -0.05922 0.94920 D6 -1.02894 -0.01601 -0.03078 0.00000 -0.03131 -1.06025 D7 0.00426 -0.00080 -0.00045 0.00000 0.00067 0.00492 D8 -2.14890 -0.02090 -0.11333 0.00000 -0.11284 -2.26174 D9 2.15589 0.01976 0.10830 0.00000 0.10919 2.26508 D10 0.00273 -0.00034 -0.00458 0.00000 -0.00431 -0.00158 D11 -0.90876 -0.00521 0.00487 0.00000 0.00346 -0.90530 D12 1.21391 -0.00786 0.01375 0.00000 0.01136 1.22527 D13 -3.04368 -0.00126 0.07450 0.00000 0.07459 -2.96908 D14 1.15627 -0.00219 -0.02592 0.00000 -0.02346 1.13281 D15 -3.00424 -0.00485 -0.01704 0.00000 -0.01556 -3.01980 D16 -0.97864 0.00176 0.04370 0.00000 0.04767 -0.93097 D17 -2.88897 0.00236 0.07096 0.00000 0.07224 -2.81673 D18 -0.76630 -0.00030 0.07985 0.00000 0.08014 -0.68616 D19 1.25930 0.00631 0.14059 0.00000 0.14337 1.40268 D20 -1.22491 0.00300 -0.00227 0.00000 0.00120 -1.22371 D21 2.91839 -0.00123 -0.03061 0.00000 -0.02781 2.89058 D22 0.83400 0.00220 -0.00644 0.00000 -0.00468 0.82932 D23 0.76905 -0.00016 -0.04191 0.00000 -0.04363 0.72542 D24 -1.37083 -0.00439 -0.07026 0.00000 -0.07264 -1.44347 D25 2.82796 -0.00096 -0.04608 0.00000 -0.04950 2.77845 D26 2.99725 0.00102 0.03015 0.00000 0.03360 3.03085 D27 0.85737 -0.00321 0.00180 0.00000 0.00459 0.86196 D28 -1.22703 0.00022 0.02598 0.00000 0.02773 -1.19930 D29 0.99799 -0.00390 0.04210 0.00000 0.04466 1.04265 D30 -3.14108 0.01326 0.13632 0.00000 0.14177 -2.99931 D31 3.12370 -0.00401 -0.02349 0.00000 -0.02717 3.09653 D32 -1.01538 0.01314 0.07074 0.00000 0.06995 -0.94543 D33 -1.02606 -0.00317 -0.06783 0.00000 -0.07102 -1.09708 D34 1.11805 0.01398 0.02639 0.00000 0.02609 1.14414 D35 -0.82572 0.00657 -0.00756 0.00000 -0.00767 -0.83339 D36 1.33433 0.00585 -0.04595 0.00000 -0.04725 1.28709 D37 -2.80960 0.00570 -0.07975 0.00000 -0.07384 -2.88344 D38 -2.96315 0.00176 0.02592 0.00000 0.02199 -2.94116 D39 -0.80310 0.00105 -0.01248 0.00000 -0.01758 -0.82069 D40 1.33615 0.00089 -0.04627 0.00000 -0.04418 1.29197 D41 1.23244 -0.00167 -0.10808 0.00000 -0.10975 1.12269 D42 -2.89070 -0.00239 -0.14648 0.00000 -0.14932 -3.04002 D43 -0.75144 -0.00254 -0.18027 0.00000 -0.17592 -0.92736 D44 2.89303 -0.00046 0.03904 0.00000 0.03333 2.92636 D45 -1.30500 -0.00438 0.02106 0.00000 0.01645 -1.28855 D46 0.85078 -0.00012 0.08427 0.00000 0.07846 0.92925 D47 0.81406 0.00376 0.06997 0.00000 0.07820 0.89226 D48 2.89922 -0.00016 0.05199 0.00000 0.06132 2.96053 D49 -1.22819 0.00410 0.11520 0.00000 0.12333 -1.10485 D50 -1.25842 0.00295 -0.01438 0.00000 -0.01887 -1.27729 D51 0.82673 -0.00097 -0.03236 0.00000 -0.03575 0.79098 D52 2.98251 0.00330 0.03085 0.00000 0.02627 3.00878 D53 -0.26303 0.00303 0.02280 0.00000 0.02481 -0.23821 D54 -2.45807 0.00303 0.05491 0.00000 0.05316 -2.40491 D55 1.83527 0.00683 0.21710 0.00000 0.21729 2.05257 D56 1.70392 0.00329 -0.02671 0.00000 -0.02374 1.68018 D57 -0.49112 0.00330 0.00540 0.00000 0.00460 -0.48652 D58 -2.48097 0.00710 0.16759 0.00000 0.16874 -2.31223 D59 -2.48534 -0.00072 -0.08796 0.00000 -0.08492 -2.57026 D60 1.60281 -0.00072 -0.05584 0.00000 -0.05658 1.54623 D61 -0.38704 0.00308 0.10635 0.00000 0.10756 -0.27948 D62 -1.85379 -0.00510 -0.15872 0.00000 -0.15793 -2.01172 D63 1.33824 -0.00296 -0.07290 0.00000 -0.07129 1.26695 D64 2.37673 -0.00483 -0.08690 0.00000 -0.08525 2.29148 D65 -0.71443 -0.00269 -0.00108 0.00000 0.00140 -0.71303 D66 0.22955 -0.00221 -0.08204 0.00000 -0.08191 0.14765 D67 -2.86160 -0.00007 0.00378 0.00000 0.00474 -2.85687 D68 2.50452 -0.00429 -0.09992 0.00000 -0.09167 2.41286 D69 -0.64594 -0.00150 -0.13672 0.00000 -0.12970 -0.77564 D70 0.46555 -0.00946 -0.11181 0.00000 -0.11265 0.35290 D71 -2.68491 -0.00667 -0.14861 0.00000 -0.15068 -2.83559 D72 -1.57154 -0.00471 -0.05582 0.00000 -0.06187 -1.63341 D73 1.56118 -0.00193 -0.09262 0.00000 -0.09990 1.46128 D74 0.25879 -0.00382 -0.07949 0.00000 -0.07948 0.17931 D75 2.47384 -0.00370 -0.04899 0.00000 -0.04890 2.42494 D76 -1.70808 -0.00491 -0.05311 0.00000 -0.05189 -1.75998 D77 -1.73302 -0.00405 -0.09432 0.00000 -0.09461 -1.82764 D78 0.48203 -0.00393 -0.06382 0.00000 -0.06404 0.41799 D79 2.58329 -0.00514 -0.06794 0.00000 -0.06703 2.51626 D80 2.47396 -0.00410 -0.04522 0.00000 -0.04555 2.42841 D81 -1.59417 -0.00398 -0.01473 0.00000 -0.01498 -1.60915 D82 0.50708 -0.00519 -0.01884 0.00000 -0.01797 0.48911 D83 0.05174 -0.00091 0.02346 0.00000 0.02322 0.07496 D84 -3.13884 -0.00227 -0.05947 0.00000 -0.05367 3.09068 D85 -0.32089 0.00310 0.04525 0.00000 0.04923 -0.27166 D86 2.82891 0.00045 0.08072 0.00000 0.07777 2.90667 Item Value Threshold Converged? Maximum Force 0.056517 0.000450 NO RMS Force 0.009413 0.000300 NO Maximum Displacement 1.142528 0.001800 NO RMS Displacement 0.195803 0.001200 NO Predicted change in Energy=-1.331777D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906168 0.520390 -0.547316 2 6 0 -0.448846 0.572606 -0.107171 3 6 0 -1.494160 2.901840 -0.328161 4 6 0 -2.446125 1.757800 -0.656317 5 1 0 -2.530091 -0.152085 0.056480 6 1 0 -3.396426 1.811487 -0.112814 7 6 0 0.238596 1.303527 -1.335627 8 1 0 -0.151896 0.658037 -2.126611 9 6 0 -0.203562 2.821228 -1.373348 10 1 0 -0.422789 3.138385 -2.403685 11 1 0 -1.966087 3.882410 -0.475454 12 1 0 -0.000142 -0.430467 -0.070499 13 6 0 -1.185347 2.584607 1.230456 14 1 0 -0.390798 3.169492 1.509856 15 1 0 -1.999693 2.812505 1.933675 16 6 0 -0.702432 1.102083 1.332694 17 1 0 0.133506 1.036344 2.044273 18 1 0 -1.507879 0.437253 1.676457 19 6 0 1.741140 1.440489 -1.542369 20 6 0 1.151435 3.594497 -1.173958 21 8 0 2.196800 2.760791 -1.495727 22 8 0 1.449454 4.694284 -0.862178 23 8 0 2.485514 0.589611 -1.853697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523234 0.000000 3 C 2.426743 2.562586 0.000000 4 C 1.354480 2.386497 1.524057 0.000000 5 H 1.098213 2.209873 3.247700 2.040292 0.000000 6 H 2.019057 3.197356 2.203148 1.096061 2.152861 7 C 2.415523 1.586167 2.563598 2.806341 3.423798 8 H 2.364443 2.042943 3.173444 2.938491 3.328362 9 C 2.979103 2.592233 1.662696 2.583428 4.037046 10 H 3.535592 3.443526 2.347677 3.008853 4.617393 11 H 3.363322 3.659570 1.098148 2.185661 4.108309 12 H 2.182755 1.099471 3.660976 3.333845 2.548384 13 C 2.817987 2.525832 1.620274 2.415178 3.267421 14 H 3.680496 3.059732 2.160405 3.302961 4.209721 15 H 3.379032 3.404016 2.319363 2.831918 3.548799 16 C 2.306900 1.554948 2.573791 2.725178 2.557732 17 H 3.338085 2.276597 3.428966 3.803705 3.529650 18 H 2.260689 2.078750 3.176928 2.840068 2.004136 19 C 3.890960 2.758451 3.751934 4.291731 4.830737 20 C 4.380839 3.582005 2.862572 4.072327 5.394858 21 O 4.770034 3.703469 3.873795 4.823624 5.765214 22 O 5.364767 4.600196 3.487534 4.882709 6.337823 23 O 4.582390 3.414837 4.848862 5.207633 5.418042 6 7 8 9 10 6 H 0.000000 7 C 3.868679 0.000000 8 H 3.989085 1.093068 0.000000 9 C 3.578115 1.581247 2.291173 0.000000 10 H 3.981364 2.223708 2.510434 1.100110 0.000000 11 H 2.542853 3.500166 4.051443 2.244731 2.579422 12 H 4.069753 2.159694 2.331408 3.508891 4.284750 13 C 2.700178 3.202119 4.006195 2.792793 3.754350 14 H 3.675737 3.460453 4.425876 2.910191 3.913795 15 H 2.672269 4.239728 4.953990 3.763319 4.626609 16 C 3.138528 2.836556 3.530872 3.244534 4.264417 17 H 4.208835 3.392072 4.197719 3.870343 4.950996 18 H 2.942214 3.587932 4.043608 4.084837 5.012094 19 C 5.345639 1.522872 2.130060 2.390998 2.882239 20 C 4.998819 2.471428 3.350973 1.572806 2.049011 21 O 5.839333 2.446183 3.214959 2.404239 2.798073 22 O 5.688112 3.631468 4.522655 2.549920 2.881381 23 O 6.254668 2.413859 2.652376 3.527319 3.906016 11 12 13 14 15 11 H 0.000000 12 H 4.757082 0.000000 13 C 2.281222 3.491113 0.000000 14 H 2.632725 3.950929 1.025409 0.000000 15 H 2.636233 4.304856 1.099824 1.701648 0.000000 16 C 3.549147 2.193369 1.562543 2.098258 2.229263 17 H 4.342511 2.577141 2.190613 2.260711 2.778042 18 H 4.087760 2.465373 2.216771 2.956477 2.439235 19 C 4.565612 2.949397 4.190691 4.104959 5.287641 20 C 3.207763 4.329444 3.501662 3.124415 4.494275 21 O 4.430419 4.128190 4.347647 3.987008 5.419782 22 O 3.531942 5.384344 3.971402 3.367204 4.822292 23 O 5.706035 3.224723 5.192999 5.122738 6.277144 16 17 18 19 20 16 C 0.000000 17 H 1.099753 0.000000 18 H 1.099507 1.785593 0.000000 19 C 3.788344 3.951180 4.682248 0.000000 20 C 3.991524 4.235249 5.016474 2.263455 0.000000 21 O 4.376851 4.445503 5.402428 1.397497 1.375278 22 O 4.727789 4.853833 5.771724 3.336903 1.181335 23 O 4.536377 4.574460 5.332203 1.172609 3.357254 21 22 23 21 O 0.000000 22 O 2.167558 0.000000 23 O 2.219351 4.347973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.131939 -1.050813 -0.731354 2 6 0 -1.051827 -1.215634 0.329982 3 6 0 -1.235102 1.194354 -0.521612 4 6 0 -2.219681 0.227935 -1.169215 5 1 0 -3.109643 -1.456454 -0.438743 6 1 0 -3.258656 0.575344 -1.134733 7 6 0 0.265564 -0.883856 -0.488754 8 1 0 0.097621 -1.572585 -1.320767 9 6 0 0.306259 0.657602 -0.838888 10 1 0 0.646305 0.814015 -1.873366 11 1 0 -1.316326 2.205258 -0.942807 12 1 0 -0.948934 -2.264149 0.644412 13 6 0 -1.725738 1.118576 1.020731 14 1 0 -1.005190 1.570730 1.593295 15 1 0 -2.669865 1.635552 1.246507 16 6 0 -1.749727 -0.385313 1.444148 17 1 0 -1.353677 -0.485768 2.465182 18 1 0 -2.769711 -0.795283 1.422402 19 6 0 1.686204 -1.097700 0.016410 20 6 0 1.594635 1.161372 -0.090542 21 8 0 2.411534 0.086632 0.172139 22 8 0 2.010874 2.215686 0.242202 23 8 0 2.234616 -2.125543 0.149805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238903 0.7653367 0.5978085 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.4520357419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.33D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997475 -0.033029 0.038232 0.049902 Ang= -8.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.652749824 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0092 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 -0.006863271 0.013567096 0.028093537 2 6 0.006600277 -0.029079270 -0.022915900 3 6 0.006934372 0.013275003 -0.021842414 4 6 0.003999164 -0.006390228 0.028541483 5 1 0.000278716 -0.013872844 -0.022297144 6 1 -0.010310798 0.010241165 -0.023447861 7 6 -0.000536831 0.031754987 0.016893194 8 1 0.006728075 0.009978272 -0.008819631 9 6 -0.007407140 -0.017950780 0.027287495 10 1 -0.015968122 -0.002388960 0.004230777 11 1 0.001950238 -0.002095013 0.006137908 12 1 -0.000501732 0.001645055 0.001951569 13 6 -0.013769308 -0.028456360 -0.033260060 14 1 0.041479378 0.036024778 0.015594331 15 1 -0.003756957 -0.000199554 -0.011471624 16 6 0.005005444 0.017720183 -0.004450491 17 1 0.001172319 -0.003337574 -0.005421518 18 1 0.006262104 0.004162707 0.009232423 19 6 -0.016396651 0.014395921 0.004667016 20 6 -0.005588282 -0.022078203 0.008899035 21 8 -0.016331840 -0.023747122 0.001525181 22 8 -0.016128923 0.038287371 0.009743094 23 8 0.033149767 -0.041456629 -0.008870398 ------------------------------------------------------------------- Cartesian Forces: Max 0.041479378 RMS 0.017499157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056936731 RMS 0.011923916 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65185. Iteration 1 RMS(Cart)= 0.12191752 RMS(Int)= 0.00592136 Iteration 2 RMS(Cart)= 0.00891804 RMS(Int)= 0.00052528 Iteration 3 RMS(Cart)= 0.00005507 RMS(Int)= 0.00052384 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87850 0.01124 0.04001 0.00000 0.04005 2.91855 R2 2.55960 0.01155 0.03263 0.00000 0.03267 2.59227 R3 2.07532 -0.00393 -0.02317 0.00000 -0.02317 2.05215 R4 2.99742 -0.01639 -0.04844 0.00000 -0.04845 2.94897 R5 2.07770 -0.00164 -0.02420 0.00000 -0.02420 2.05350 R6 2.93842 0.00213 -0.02377 0.00000 -0.02354 2.91488 R7 2.88005 0.00256 0.00970 0.00000 0.00969 2.88974 R8 3.14204 -0.04847 -0.10296 0.00000 -0.10299 3.03905 R9 2.07520 -0.00353 -0.02312 0.00000 -0.02312 2.05208 R10 3.06187 -0.02366 -0.06714 0.00000 -0.06734 2.99453 R11 2.07126 -0.00219 -0.02140 0.00000 -0.02140 2.04985 R12 2.06560 -0.00191 -0.01894 0.00000 -0.01894 2.04666 R13 2.98812 -0.01479 -0.07179 0.00000 -0.07184 2.91629 R14 2.87781 -0.00438 0.01291 0.00000 0.01271 2.89052 R15 2.07891 -0.00147 -0.02473 0.00000 -0.02473 2.05418 R16 2.97217 -0.02070 -0.03449 0.00000 -0.03417 2.93801 R17 1.93774 0.05694 0.03662 0.00000 0.03662 1.97436 R18 2.07837 -0.00459 -0.02449 0.00000 -0.02449 2.05387 R19 2.95278 -0.00012 -0.03182 0.00000 -0.03172 2.92106 R20 2.07823 -0.00242 -0.02443 0.00000 -0.02443 2.05380 R21 2.07777 -0.00422 -0.02423 0.00000 -0.02423 2.05354 R22 2.64089 -0.00270 0.04665 0.00000 0.04639 2.68728 R23 2.21591 0.05348 0.07045 0.00000 0.07045 2.28636 R24 2.59890 0.01956 0.05828 0.00000 0.05829 2.65719 R25 2.23240 0.03415 0.06329 0.00000 0.06329 2.29569 A1 1.95339 0.00051 0.00295 0.00000 0.00365 1.95705 A2 1.98850 0.00836 -0.03948 0.00000 -0.03917 1.94933 A3 1.95754 0.00296 -0.02609 0.00000 -0.02583 1.93171 A4 1.77895 0.00206 0.01746 0.00000 0.01615 1.79510 A5 1.94853 -0.00042 -0.00257 0.00000 -0.00226 1.94627 A6 1.69433 0.00937 0.05502 0.00000 0.05457 1.74890 A7 1.84353 0.00632 0.02998 0.00000 0.03082 1.87435 A8 2.25355 -0.02470 -0.08339 0.00000 -0.08249 2.17106 A9 1.92445 0.00858 -0.00829 0.00000 -0.00801 1.91644 A10 1.88925 0.00119 0.02857 0.00000 0.02665 1.91589 A11 1.95300 -0.00265 -0.01321 0.00000 -0.01281 1.94020 A12 1.75097 0.01532 0.09829 0.00000 0.09729 1.84826 A13 1.86769 0.00671 0.02933 0.00000 0.03113 1.89882 A14 2.03449 -0.02331 -0.12264 0.00000 -0.12171 1.91278 A15 1.96683 0.00279 -0.02039 0.00000 -0.01937 1.94746 A16 2.00363 -0.00209 -0.03493 0.00000 -0.03406 1.96957 A17 1.92887 0.00727 -0.00743 0.00000 -0.00662 1.92226 A18 1.98016 0.00528 -0.03047 0.00000 -0.03005 1.95010 A19 1.70469 0.01214 0.04261 0.00000 0.04222 1.74691 A20 1.91726 -0.00375 -0.01791 0.00000 -0.01746 1.89981 A21 2.18242 -0.01766 -0.05785 0.00000 -0.05791 2.12451 A22 2.03716 -0.01039 -0.01721 0.00000 -0.01729 2.01987 A23 1.88320 -0.00358 0.03308 0.00000 0.03254 1.91574 A24 1.75822 0.01959 0.01226 0.00000 0.01319 1.77141 A25 1.82202 0.01952 0.04505 0.00000 0.04558 1.86759 A26 2.00433 -0.00693 -0.00882 0.00000 -0.00941 1.99492 A27 2.17146 -0.02063 -0.12738 0.00000 -0.12781 2.04365 A28 1.93347 -0.00750 -0.00108 0.00000 -0.00072 1.93275 A29 1.80078 -0.00040 -0.00130 0.00000 -0.00090 1.79989 A30 1.72002 0.01495 0.09518 0.00000 0.09554 1.81556 A31 1.87351 -0.00250 -0.02596 0.00000 -0.02615 1.84737 A32 2.01902 -0.00794 -0.00246 0.00000 -0.00255 2.01647 A33 1.88347 0.00658 0.00594 0.00000 0.00680 1.89027 A34 1.85597 0.00227 0.02450 0.00000 0.02452 1.88048 A35 1.85863 0.00357 0.03427 0.00000 0.03393 1.89256 A36 1.96449 -0.00133 -0.03259 0.00000 -0.03285 1.93164 A37 1.88903 0.00016 -0.00254 0.00000 -0.00140 1.88763 A38 2.04298 -0.00513 -0.01069 0.00000 -0.01096 2.03202 A39 1.77530 0.00567 0.01771 0.00000 0.01734 1.79265 A40 1.91131 0.00572 -0.00684 0.00000 -0.00734 1.90396 A41 1.94739 -0.00447 -0.00328 0.00000 -0.00333 1.94406 A42 1.89482 -0.00248 0.00684 0.00000 0.00700 1.90182 A43 1.98465 -0.02435 -0.00457 0.00000 -0.00464 1.98001 A44 2.21069 0.00983 -0.02370 0.00000 -0.02329 2.18741 A45 2.07994 0.01479 0.03268 0.00000 0.03301 2.11294 A46 1.90408 -0.00780 0.01709 0.00000 0.01747 1.92154 A47 2.35817 -0.02454 -0.08175 0.00000 -0.08188 2.27630 A48 2.02012 0.03226 0.06517 0.00000 0.06503 2.08515 A49 1.90996 0.01351 -0.05501 0.00000 -0.05517 1.85478 D1 -1.12949 0.01025 0.01752 0.00000 0.01743 -1.11207 D2 -3.09008 0.00212 -0.02537 0.00000 -0.02566 -3.11573 D3 1.18366 -0.01204 -0.04357 0.00000 -0.04370 1.13996 D4 2.90978 -0.00160 0.08150 0.00000 0.08160 2.99138 D5 0.94920 -0.00973 0.03860 0.00000 0.03852 0.98772 D6 -1.06025 -0.02389 0.02041 0.00000 0.02048 -1.03977 D7 0.00492 -0.00116 -0.00043 0.00000 -0.00061 0.00432 D8 -2.26174 -0.01341 0.07355 0.00000 0.07351 -2.18823 D9 2.26508 0.01334 -0.07118 0.00000 -0.07133 2.19375 D10 -0.00158 0.00109 0.00281 0.00000 0.00278 0.00120 D11 -0.90530 -0.00168 -0.00225 0.00000 -0.00205 -0.90735 D12 1.22527 -0.00867 -0.00740 0.00000 -0.00711 1.21816 D13 -2.96908 0.00190 -0.04862 0.00000 -0.04869 -3.01777 D14 1.13281 0.00111 0.01529 0.00000 0.01497 1.14778 D15 -3.01980 -0.00589 0.01014 0.00000 0.00991 -3.00989 D16 -0.93097 0.00468 -0.03108 0.00000 -0.03167 -0.96264 D17 -2.81673 -0.00395 -0.04709 0.00000 -0.04731 -2.86403 D18 -0.68616 -0.01095 -0.05224 0.00000 -0.05236 -0.73852 D19 1.40268 -0.00038 -0.09346 0.00000 -0.09394 1.30873 D20 -1.22371 0.00658 -0.00078 0.00000 -0.00128 -1.22499 D21 2.89058 0.00256 0.01813 0.00000 0.01771 2.90829 D22 0.82932 0.00431 0.00305 0.00000 0.00278 0.83210 D23 0.72542 0.00677 0.02844 0.00000 0.02874 0.75416 D24 -1.44347 0.00275 0.04735 0.00000 0.04773 -1.39574 D25 2.77845 0.00451 0.03227 0.00000 0.03280 2.81125 D26 3.03085 -0.00013 -0.02190 0.00000 -0.02241 3.00844 D27 0.86196 -0.00415 -0.00299 0.00000 -0.00342 0.85854 D28 -1.19930 -0.00239 -0.01807 0.00000 -0.01835 -1.21765 D29 1.04265 -0.00918 -0.02911 0.00000 -0.02948 1.01317 D30 -2.99931 0.00427 -0.09241 0.00000 -0.09326 -3.09258 D31 3.09653 -0.00175 0.01771 0.00000 0.01832 3.11485 D32 -0.94543 0.01170 -0.04559 0.00000 -0.04546 -0.99089 D33 -1.09708 0.00901 0.04630 0.00000 0.04684 -1.05024 D34 1.14414 0.02246 -0.01701 0.00000 -0.01694 1.12720 D35 -0.83339 0.00183 0.00500 0.00000 0.00501 -0.82838 D36 1.28709 0.00209 0.03080 0.00000 0.03098 1.31807 D37 -2.88344 -0.00198 0.04813 0.00000 0.04730 -2.83614 D38 -2.94116 0.00053 -0.01433 0.00000 -0.01381 -2.95498 D39 -0.82069 0.00079 0.01146 0.00000 0.01216 -0.80853 D40 1.29197 -0.00329 0.02880 0.00000 0.02848 1.32045 D41 1.12269 0.00877 0.07154 0.00000 0.07192 1.19461 D42 -3.04002 0.00903 0.09734 0.00000 0.09789 -2.94212 D43 -0.92736 0.00495 0.11467 0.00000 0.11421 -0.81315 D44 2.92636 -0.00033 -0.02172 0.00000 -0.02087 2.90549 D45 -1.28855 -0.00413 -0.01072 0.00000 -0.01004 -1.29859 D46 0.92925 -0.00645 -0.05115 0.00000 -0.05032 0.87892 D47 0.89226 -0.00116 -0.05097 0.00000 -0.05224 0.84002 D48 2.96053 -0.00496 -0.03997 0.00000 -0.04141 2.91912 D49 -1.10485 -0.00728 -0.08039 0.00000 -0.08170 -1.18655 D50 -1.27729 0.00670 0.01230 0.00000 0.01300 -1.26429 D51 0.79098 0.00290 0.02330 0.00000 0.02383 0.81481 D52 3.00878 0.00057 -0.01712 0.00000 -0.01645 2.99233 D53 -0.23821 -0.00021 -0.01617 0.00000 -0.01646 -0.25467 D54 -2.40491 0.00009 -0.03465 0.00000 -0.03432 -2.43923 D55 2.05257 -0.01396 -0.14164 0.00000 -0.14165 1.91092 D56 1.68018 0.00664 0.01547 0.00000 0.01501 1.69518 D57 -0.48652 0.00693 -0.00300 0.00000 -0.00286 -0.48938 D58 -2.31223 -0.00711 -0.10999 0.00000 -0.11018 -2.42241 D59 -2.57026 0.01037 0.05535 0.00000 0.05490 -2.51536 D60 1.54623 0.01066 0.03688 0.00000 0.03703 1.58326 D61 -0.27948 -0.00338 -0.07011 0.00000 -0.07029 -0.34977 D62 -2.01172 0.00056 0.10295 0.00000 0.10287 -1.90885 D63 1.26695 -0.00261 0.04647 0.00000 0.04624 1.31319 D64 2.29148 -0.00144 0.05557 0.00000 0.05533 2.34681 D65 -0.71303 -0.00462 -0.00091 0.00000 -0.00130 -0.71433 D66 0.14765 0.00199 0.05339 0.00000 0.05339 0.20104 D67 -2.85687 -0.00118 -0.00309 0.00000 -0.00324 -2.86011 D68 2.41286 0.00908 0.05975 0.00000 0.05855 2.47141 D69 -0.77564 0.00794 0.08454 0.00000 0.08354 -0.69209 D70 0.35290 -0.00423 0.07343 0.00000 0.07354 0.42644 D71 -2.83559 -0.00537 0.09822 0.00000 0.09853 -2.73706 D72 -1.63341 -0.00098 0.04033 0.00000 0.04121 -1.59220 D73 1.46128 -0.00212 0.06512 0.00000 0.06621 1.52749 D74 0.17931 0.00326 0.05181 0.00000 0.05180 0.23111 D75 2.42494 0.00087 0.03188 0.00000 0.03187 2.45681 D76 -1.75998 -0.00130 0.03383 0.00000 0.03365 -1.72633 D77 -1.82764 0.00124 0.06167 0.00000 0.06172 -1.76592 D78 0.41799 -0.00115 0.04175 0.00000 0.04179 0.45978 D79 2.51626 -0.00332 0.04369 0.00000 0.04357 2.55982 D80 2.42841 -0.00297 0.02969 0.00000 0.02973 2.45814 D81 -1.60915 -0.00536 0.00976 0.00000 0.00980 -1.59935 D82 0.48911 -0.00753 0.01171 0.00000 0.01158 0.50069 D83 0.07496 -0.00299 -0.01513 0.00000 -0.01512 0.05984 D84 3.09068 -0.00019 0.03498 0.00000 0.03414 3.12482 D85 -0.27166 0.00264 -0.03209 0.00000 -0.03267 -0.30433 D86 2.90667 0.00502 -0.05069 0.00000 -0.05025 2.85642 Item Value Threshold Converged? Maximum Force 0.056937 0.000450 NO RMS Force 0.011924 0.000300 NO Maximum Displacement 0.756047 0.001800 NO RMS Displacement 0.126296 0.001200 NO Predicted change in Energy=-3.066918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961853 0.494891 -0.581706 2 6 0 -0.476712 0.553667 -0.161992 3 6 0 -1.521706 2.865457 -0.392378 4 6 0 -2.515381 1.744473 -0.699632 5 1 0 -2.546187 -0.121025 0.095416 6 1 0 -3.406235 1.817802 -0.085096 7 6 0 0.196440 1.279560 -1.368307 8 1 0 -0.170482 0.670334 -2.185127 9 6 0 -0.255400 2.755135 -1.377568 10 1 0 -0.447817 3.092412 -2.392873 11 1 0 -1.980120 3.841587 -0.519816 12 1 0 -0.041425 -0.439865 -0.096751 13 6 0 -1.053222 2.632334 1.103369 14 1 0 -0.214546 3.240727 1.237751 15 1 0 -1.779277 2.895460 1.868145 16 6 0 -0.615665 1.157141 1.250731 17 1 0 0.264955 1.109355 1.885877 18 1 0 -1.403084 0.552511 1.692633 19 6 0 1.715445 1.425259 -1.473519 20 6 0 1.032545 3.521370 -0.963743 21 8 0 2.170873 2.758184 -1.278294 22 8 0 1.169029 4.619333 -0.462095 23 8 0 2.483830 0.541016 -1.776065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544429 0.000000 3 C 2.418503 2.547442 0.000000 4 C 1.371771 2.421415 1.529183 0.000000 5 H 1.085953 2.191848 3.194774 2.028087 0.000000 6 H 2.020633 3.191561 2.177946 1.084736 2.128690 7 C 2.427484 1.560529 2.533680 2.831474 3.409711 8 H 2.410550 2.049504 3.139797 2.976412 3.386902 9 C 2.941782 2.524493 1.608198 2.566817 3.961020 10 H 3.509950 3.379777 2.281826 2.993130 4.573939 11 H 3.347318 3.633000 1.085916 2.171802 4.049844 12 H 2.190205 1.086664 3.633701 3.354886 2.532276 13 C 2.869451 2.500871 1.584639 2.485361 3.290273 14 H 3.728689 3.041101 2.122926 3.359475 4.247688 15 H 3.434798 3.361863 2.275348 2.908625 3.581885 16 C 2.368254 1.542490 2.537531 2.785283 2.587543 17 H 3.380119 2.247804 3.386222 3.849481 3.552760 18 H 2.342683 2.073114 3.116258 2.894981 2.076401 19 C 3.896593 2.699134 3.704347 4.312852 4.797297 20 C 4.274570 3.424605 2.698311 3.976795 5.214996 21 O 4.763104 3.621565 3.798882 4.829435 5.694522 22 O 5.179551 4.396380 3.212631 4.679329 6.048524 23 O 4.603555 3.371972 4.833419 5.253487 5.407569 6 7 8 9 10 6 H 0.000000 7 C 3.862073 0.000000 8 H 4.024539 1.083044 0.000000 9 C 3.532257 1.543232 2.237355 0.000000 10 H 3.962664 2.179733 2.446740 1.087025 0.000000 11 H 2.513660 3.467179 4.013091 2.211509 2.533290 12 H 4.052055 2.151710 2.368652 3.448812 4.232530 13 C 2.759091 3.082342 3.929743 2.608956 3.577974 14 H 3.736512 3.287343 4.280766 2.660331 3.641132 15 H 2.761067 4.121797 4.895756 3.588390 4.468540 16 C 3.163573 2.744789 3.498613 3.096988 4.129080 17 H 4.226615 3.259352 4.117696 3.691806 4.769514 18 H 2.962077 3.529368 4.070653 3.949034 4.904589 19 C 5.321035 1.529599 2.152444 2.379497 2.881721 20 C 4.834970 2.426614 3.326779 1.554725 2.101877 21 O 5.780327 2.468363 3.265487 2.428306 2.865577 22 O 5.378079 3.594611 4.511953 2.518397 2.945094 23 O 6.259587 2.438005 2.688759 3.544645 3.935051 11 12 13 14 15 11 H 0.000000 12 H 4.718935 0.000000 13 C 2.226243 3.449990 0.000000 14 H 2.562679 3.918881 1.044787 0.000000 15 H 2.576403 4.243270 1.086864 1.721915 0.000000 16 C 3.493254 2.167000 1.545757 2.121885 2.181042 17 H 4.277009 2.534712 2.160874 2.278758 2.714658 18 H 4.005736 2.457809 2.189817 2.974230 2.379440 19 C 4.517232 2.908740 3.970252 3.791012 5.053839 20 C 3.061986 4.194815 3.068186 2.545697 4.039517 21 O 4.356581 4.064213 4.010356 3.500508 5.051991 22 O 3.244280 5.214801 3.367082 2.589268 4.134521 23 O 5.691992 3.187339 5.017518 4.863410 6.082577 16 17 18 19 20 16 C 0.000000 17 H 1.086823 0.000000 18 H 1.086684 1.769116 0.000000 19 C 3.595483 3.672772 4.528955 0.000000 20 C 3.634567 3.811476 4.669342 2.262721 0.000000 21 O 4.089512 4.045138 5.144373 1.422047 1.406125 22 O 4.255077 4.318595 5.272348 3.394651 1.214825 23 O 4.375840 4.319286 5.209616 1.209891 3.413005 21 22 23 21 O 0.000000 22 O 2.265778 0.000000 23 O 2.293807 4.481951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.127830 -1.190833 -0.584375 2 6 0 -0.931610 -1.255735 0.390360 3 6 0 -1.277638 1.073306 -0.581902 4 6 0 -2.307114 0.067905 -1.099343 5 1 0 -3.042412 -1.549750 -0.121761 6 1 0 -3.322587 0.404004 -0.919051 7 6 0 0.284002 -0.921196 -0.529217 8 1 0 0.122087 -1.637022 -1.325684 9 6 0 0.205954 0.564881 -0.937936 10 1 0 0.484232 0.692351 -1.980978 11 1 0 -1.428025 2.052504 -1.026613 12 1 0 -0.782809 -2.262186 0.772134 13 6 0 -1.462500 1.113071 0.991415 14 1 0 -0.621782 1.608237 1.365023 15 1 0 -2.343271 1.641717 1.346451 16 6 0 -1.448565 -0.339889 1.518747 17 1 0 -0.901055 -0.372235 2.457028 18 1 0 -2.456376 -0.710806 1.684942 19 6 0 1.725018 -1.023808 -0.026608 20 6 0 1.382819 1.209339 -0.152549 21 8 0 2.357587 0.238918 0.139510 22 8 0 1.562017 2.359723 0.194298 23 8 0 2.334994 -2.054774 0.143313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2990819 0.8289113 0.6329884 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.3710317369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.19D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.011530 0.014440 0.021344 Ang= -3.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 0.021420 -0.023950 -0.028564 Ang= 4.93 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675425565 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0094 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 0.001334397 0.032486490 0.034337557 2 6 -0.001794756 -0.024854707 -0.023741182 3 6 0.007549751 0.011310892 -0.023789903 4 6 0.027895772 -0.017135129 0.037491804 5 1 -0.006921612 -0.022272342 -0.018278352 6 1 -0.020295380 0.008384210 -0.020962442 7 6 0.010431754 0.023242278 0.016262171 8 1 0.006876928 0.003810808 -0.012239344 9 6 -0.006464743 -0.005594883 0.026802566 10 1 -0.009304734 0.003222935 -0.004015778 11 1 0.000184473 0.006150529 0.002474559 12 1 0.002357897 -0.006028326 -0.000007297 13 6 -0.015209213 -0.023890828 -0.019373243 14 1 0.027031217 0.024668089 0.008522944 15 1 -0.008303750 0.004221429 -0.003172062 16 6 0.001720336 0.016914950 -0.011188394 17 1 0.007145125 -0.005995766 -0.000238506 18 1 0.000006868 -0.000865914 0.011233175 19 6 0.021399188 -0.026894206 -0.010308463 20 6 0.005282536 0.026298258 0.011998949 21 8 -0.032975394 -0.020191074 0.003628708 22 8 -0.009483586 -0.024958100 -0.013841146 23 8 -0.008463073 0.017970407 0.008403677 ------------------------------------------------------------------- Cartesian Forces: Max 0.037491804 RMS 0.016553614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037165682 RMS 0.007920078 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00504 0.00554 0.00728 0.00857 Eigenvalues --- 0.01218 0.01955 0.02122 0.02730 0.02847 Eigenvalues --- 0.03392 0.03549 0.03803 0.04309 0.04792 Eigenvalues --- 0.05040 0.05097 0.05180 0.05505 0.05932 Eigenvalues --- 0.06136 0.06400 0.07125 0.07302 0.07504 Eigenvalues --- 0.07853 0.07935 0.09015 0.09427 0.10108 Eigenvalues --- 0.10316 0.11972 0.13515 0.16909 0.18774 Eigenvalues --- 0.22570 0.24286 0.24936 0.25028 0.25368 Eigenvalues --- 0.26013 0.26862 0.27079 0.27848 0.28473 Eigenvalues --- 0.28987 0.29477 0.30191 0.35586 0.36881 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.38645 Eigenvalues --- 0.42424 0.77328 0.80259 RFO step: Lambda=-5.25056346D-02 EMin= 4.19882816D-03 Quartic linear search produced a step of -0.02948. Iteration 1 RMS(Cart)= 0.06274862 RMS(Int)= 0.00448900 Iteration 2 RMS(Cart)= 0.00459981 RMS(Int)= 0.00187617 Iteration 3 RMS(Cart)= 0.00003238 RMS(Int)= 0.00187588 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91855 -0.00013 0.00063 -0.01266 -0.01137 2.90718 R2 2.59227 0.00035 0.00051 -0.01273 -0.01016 2.58211 R3 2.05215 0.00496 -0.00036 0.01411 0.01374 2.06590 R4 2.94897 -0.00476 -0.00076 -0.00300 -0.00404 2.94494 R5 2.05350 0.00645 -0.00038 0.01747 0.01709 2.07059 R6 2.91488 0.00587 -0.00038 0.02630 0.02560 2.94048 R7 2.88974 -0.00084 0.00015 -0.00842 -0.00727 2.88246 R8 3.03905 -0.02883 -0.00162 -0.07502 -0.07706 2.96199 R9 2.05208 0.00516 -0.00036 0.01449 0.01413 2.06621 R10 2.99453 -0.01044 -0.00105 -0.02299 -0.02439 2.97015 R11 2.04985 0.00536 -0.00034 0.01472 0.01438 2.06424 R12 2.04666 0.00476 -0.00030 0.01305 0.01275 2.05941 R13 2.91629 -0.00206 -0.00113 0.00688 0.00419 2.92048 R14 2.89052 -0.00867 0.00021 -0.02908 -0.02900 2.86152 R15 2.05418 0.00640 -0.00039 0.01737 0.01699 2.07117 R16 2.93801 -0.01861 -0.00055 -0.04759 -0.04842 2.88958 R17 1.97436 0.03717 0.00058 0.08110 0.08168 2.05604 R18 2.05387 0.00433 -0.00039 0.01273 0.01235 2.06622 R19 2.92106 0.00788 -0.00050 0.03604 0.03451 2.95557 R20 2.05380 0.00592 -0.00038 0.01630 0.01591 2.06971 R21 2.05354 0.00504 -0.00038 0.01433 0.01395 2.06749 R22 2.68728 -0.01542 0.00074 -0.04207 -0.04081 2.64647 R23 2.28636 -0.02061 0.00111 -0.03196 -0.03085 2.25551 R24 2.65719 -0.00550 0.00092 -0.01812 -0.01670 2.64049 R25 2.29569 -0.02934 0.00100 -0.04103 -0.04003 2.25566 A1 1.95705 0.00102 0.00003 0.01793 0.01702 1.97406 A2 1.94933 0.01075 -0.00063 0.09963 0.08946 2.03880 A3 1.93171 0.00460 -0.00042 0.08124 0.06936 2.00106 A4 1.79510 0.00372 0.00031 0.01863 0.01812 1.81323 A5 1.94627 0.00126 -0.00005 0.02010 0.01932 1.96559 A6 1.74890 0.00042 0.00088 -0.00419 -0.00384 1.74506 A7 1.87435 0.00194 0.00045 0.00562 0.00595 1.88030 A8 2.17106 -0.01394 -0.00134 -0.08269 -0.08335 2.08771 A9 1.91644 0.00714 -0.00014 0.04772 0.04701 1.96345 A10 1.91589 0.00102 0.00051 -0.00228 -0.00208 1.91381 A11 1.94020 0.00279 -0.00022 0.03048 0.02972 1.96992 A12 1.84826 0.00242 0.00158 -0.00644 -0.00524 1.84302 A13 1.89882 0.00118 0.00041 0.00413 0.00455 1.90336 A14 1.91278 -0.00938 -0.00196 -0.04935 -0.05140 1.86138 A15 1.94746 0.00176 -0.00035 0.02180 0.02104 1.96850 A16 1.96957 0.00377 -0.00058 0.03449 0.03272 2.00228 A17 1.92226 0.00509 -0.00014 0.08304 0.07093 1.99318 A18 1.95010 0.00797 -0.00049 0.08603 0.07479 2.02489 A19 1.74691 0.00721 0.00068 0.04212 0.04247 1.78938 A20 1.89981 -0.00268 -0.00030 0.00413 0.00427 1.90408 A21 2.12451 -0.00697 -0.00091 -0.03527 -0.03630 2.08822 A22 2.01987 -0.00639 -0.00027 -0.03118 -0.03147 1.98840 A23 1.91574 -0.00370 0.00054 -0.02756 -0.02629 1.88945 A24 1.77141 0.01085 0.00017 0.04015 0.04036 1.81177 A25 1.86759 0.01199 0.00069 0.04699 0.04737 1.91497 A26 1.99492 -0.00332 -0.00012 -0.02335 -0.02380 1.97112 A27 2.04365 -0.00890 -0.00199 -0.02835 -0.02962 2.01403 A28 1.93275 -0.00523 -0.00003 -0.00663 -0.00610 1.92666 A29 1.79989 -0.00185 -0.00003 -0.00753 -0.00761 1.79227 A30 1.81556 0.00677 0.00149 0.01890 0.01988 1.83544 A31 1.84737 -0.00123 -0.00040 0.00056 -0.00001 1.84735 A32 2.01647 -0.00467 -0.00004 -0.03816 -0.03827 1.97821 A33 1.89027 0.00207 0.00007 0.01203 0.01187 1.90214 A34 1.88048 -0.00018 0.00039 -0.00783 -0.00796 1.87252 A35 1.89256 0.00198 0.00055 0.01188 0.01181 1.90437 A36 1.93164 0.00222 -0.00051 0.02292 0.02319 1.95483 A37 1.88763 0.00037 -0.00007 0.02011 0.01907 1.90670 A38 2.03202 -0.00406 -0.00016 -0.03295 -0.03305 1.99898 A39 1.79265 0.00350 0.00029 0.02299 0.02362 1.81627 A40 1.90396 0.00500 -0.00009 0.02738 0.02740 1.93137 A41 1.94406 -0.00285 -0.00005 -0.01774 -0.01728 1.92678 A42 1.90182 -0.00236 0.00010 -0.02189 -0.02180 1.88002 A43 1.98001 -0.01956 -0.00007 -0.06388 -0.06441 1.91560 A44 2.18741 0.01633 -0.00039 0.05705 0.05684 2.24424 A45 2.11294 0.00327 0.00050 0.00815 0.00878 2.12173 A46 1.92154 -0.00832 0.00026 -0.02189 -0.02255 1.89899 A47 2.27630 -0.00306 -0.00128 -0.00453 -0.00545 2.27084 A48 2.08515 0.01141 0.00103 0.02681 0.02820 2.11335 A49 1.85478 0.02041 -0.00086 0.07145 0.07092 1.92570 D1 -1.11207 0.00887 0.00028 0.05198 0.05308 -1.05899 D2 -3.11573 0.00407 -0.00039 0.02671 0.02706 -3.08867 D3 1.13996 -0.00483 -0.00068 -0.03364 -0.03322 1.10674 D4 2.99138 -0.00632 0.00128 -0.14648 -0.14725 2.84413 D5 0.98772 -0.01112 0.00061 -0.17176 -0.17326 0.81445 D6 -1.03977 -0.02002 0.00032 -0.23211 -0.23355 -1.27332 D7 0.00432 -0.00089 0.00000 -0.00472 -0.00433 -0.00001 D8 -2.18823 -0.01823 0.00116 -0.20919 -0.21027 -2.39850 D9 2.19375 0.01756 -0.00112 0.20228 0.20335 2.39710 D10 0.00120 0.00021 0.00005 -0.00219 -0.00259 -0.00139 D11 -0.90735 -0.00469 -0.00004 -0.05011 -0.05036 -0.95771 D12 1.21816 -0.00940 -0.00013 -0.06228 -0.06226 1.15590 D13 -3.01777 -0.00178 -0.00076 -0.02847 -0.02936 -3.04714 D14 1.14778 -0.00068 0.00025 -0.01620 -0.01680 1.13098 D15 -3.00989 -0.00539 0.00017 -0.02837 -0.02870 -3.03860 D16 -0.96264 0.00223 -0.00047 0.00544 0.00420 -0.95844 D17 -2.86403 -0.00103 -0.00073 -0.01671 -0.01780 -2.88184 D18 -0.73852 -0.00574 -0.00082 -0.02888 -0.02971 -0.76823 D19 1.30873 0.00188 -0.00146 0.00492 0.00319 1.31192 D20 -1.22499 0.00458 0.00000 0.04371 0.04218 -1.18281 D21 2.90829 0.00055 0.00030 0.01473 0.01463 2.92292 D22 0.83210 0.00321 0.00006 0.04344 0.04293 0.87503 D23 0.75416 0.00293 0.00044 0.02392 0.02412 0.77828 D24 -1.39574 -0.00109 0.00073 -0.00506 -0.00343 -1.39917 D25 2.81125 0.00157 0.00049 0.02365 0.02487 2.83612 D26 3.00844 0.00016 -0.00033 0.00445 0.00259 3.01103 D27 0.85854 -0.00387 -0.00003 -0.02453 -0.02496 0.83358 D28 -1.21765 -0.00121 -0.00028 0.00418 0.00334 -1.21431 D29 1.01317 -0.00732 -0.00045 -0.04446 -0.04563 0.96754 D30 -3.09258 0.00871 -0.00143 0.16114 0.16157 -2.93100 D31 3.11485 -0.00337 0.00026 -0.02117 -0.02161 3.09324 D32 -0.99089 0.01266 -0.00072 0.18443 0.18559 -0.80530 D33 -1.05024 0.00188 0.00071 0.01862 0.01842 -1.03182 D34 1.12720 0.01790 -0.00027 0.22422 0.22562 1.35283 D35 -0.82838 0.00572 0.00008 0.04064 0.04037 -0.78801 D36 1.31807 0.00569 0.00048 0.05142 0.05134 1.36941 D37 -2.83614 0.00471 0.00078 0.03324 0.03453 -2.80162 D38 -2.95498 0.00089 -0.00024 0.00188 0.00188 -2.95310 D39 -0.80853 0.00086 0.00016 0.01266 0.01285 -0.79567 D40 1.32045 -0.00012 0.00046 -0.00551 -0.00397 1.31648 D41 1.19461 0.00385 0.00112 0.00332 0.00494 1.19955 D42 -2.94212 0.00382 0.00152 0.01410 0.01591 -2.92621 D43 -0.81315 0.00284 0.00182 -0.00407 -0.00091 -0.81406 D44 2.90549 -0.00121 -0.00037 -0.00384 -0.00360 2.90189 D45 -1.29859 -0.00506 -0.00019 -0.03583 -0.03511 -1.33370 D46 0.87892 -0.00386 -0.00083 -0.02362 -0.02310 0.85583 D47 0.84002 0.00108 -0.00077 0.02789 0.02661 0.86663 D48 2.91912 -0.00278 -0.00059 -0.00410 -0.00490 2.91422 D49 -1.18655 -0.00158 -0.00123 0.00810 0.00711 -1.17944 D50 -1.26429 0.00474 0.00017 0.04165 0.04202 -1.22227 D51 0.81481 0.00088 0.00035 0.00966 0.01051 0.82532 D52 2.99233 0.00208 -0.00029 0.02186 0.02252 3.01485 D53 -0.25467 0.00176 -0.00025 0.01430 0.01435 -0.24032 D54 -2.43923 0.00111 -0.00056 0.01578 0.01565 -2.42359 D55 1.91092 -0.00363 -0.00223 0.00057 -0.00084 1.91008 D56 1.69518 0.00539 0.00026 0.05192 0.05189 1.74707 D57 -0.48938 0.00474 -0.00005 0.05339 0.05319 -0.43619 D58 -2.42241 0.00000 -0.00173 0.03818 0.03670 -2.38571 D59 -2.51536 0.00489 0.00088 0.02948 0.03027 -2.48509 D60 1.58326 0.00424 0.00058 0.03096 0.03157 1.61483 D61 -0.34977 -0.00050 -0.00110 0.01575 0.01509 -0.33468 D62 -1.90885 -0.00111 0.00162 -0.01574 -0.01390 -1.92275 D63 1.31319 -0.00177 0.00074 -0.03414 -0.03314 1.28005 D64 2.34681 -0.00289 0.00088 -0.02478 -0.02449 2.32232 D65 -0.71433 -0.00354 0.00000 -0.04317 -0.04373 -0.75806 D66 0.20104 0.00024 0.00084 0.00212 0.00264 0.20368 D67 -2.86011 -0.00042 -0.00004 -0.01627 -0.01660 -2.87670 D68 2.47141 0.00207 0.00098 -0.01618 -0.01469 2.45672 D69 -0.69209 0.00389 0.00136 0.00528 0.00678 -0.68531 D70 0.42644 -0.00684 0.00115 -0.05433 -0.05232 0.37411 D71 -2.73706 -0.00502 0.00154 -0.03288 -0.03085 -2.76792 D72 -1.59220 -0.00294 0.00061 -0.05127 -0.05011 -1.64231 D73 1.52749 -0.00112 0.00099 -0.02982 -0.02864 1.49884 D74 0.23111 -0.00023 0.00082 -0.01363 -0.01300 0.21811 D75 2.45681 -0.00168 0.00050 -0.02262 -0.02232 2.43449 D76 -1.72633 -0.00314 0.00054 -0.04308 -0.04271 -1.76904 D77 -1.76592 -0.00088 0.00097 -0.02662 -0.02551 -1.79143 D78 0.45978 -0.00233 0.00066 -0.03561 -0.03483 0.42494 D79 2.55982 -0.00379 0.00069 -0.05607 -0.05522 2.50460 D80 2.45814 -0.00313 0.00047 -0.03754 -0.03697 2.42117 D81 -1.59935 -0.00458 0.00015 -0.04653 -0.04629 -1.64564 D82 0.50069 -0.00604 0.00019 -0.06699 -0.06668 0.43401 D83 0.05984 -0.00211 -0.00024 -0.02727 -0.02755 0.03229 D84 3.12482 -0.00075 0.00058 -0.00704 -0.00709 3.11773 D85 -0.30433 0.00290 -0.00049 0.04061 0.04107 -0.26325 D86 2.85642 0.00148 -0.00081 0.02221 0.02231 2.87873 Item Value Threshold Converged? Maximum Force 0.037166 0.000450 NO RMS Force 0.007920 0.000300 NO Maximum Displacement 0.212354 0.001800 NO RMS Displacement 0.065123 0.001200 NO Predicted change in Energy=-3.926739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973194 0.496805 -0.541197 2 6 0 -0.478584 0.508846 -0.176894 3 6 0 -1.526797 2.887479 -0.391524 4 6 0 -2.508638 1.749182 -0.650203 5 1 0 -2.603483 -0.224301 -0.014051 6 1 0 -3.495937 1.855254 -0.194998 7 6 0 0.188462 1.274486 -1.359024 8 1 0 -0.148614 0.708625 -2.227255 9 6 0 -0.290320 2.743828 -1.344040 10 1 0 -0.494405 3.089355 -2.363944 11 1 0 -1.974111 3.874999 -0.533721 12 1 0 -0.044834 -0.496799 -0.143512 13 6 0 -0.996775 2.664193 1.071203 14 1 0 -0.127432 3.310281 1.174032 15 1 0 -1.714090 2.959573 1.841739 16 6 0 -0.548707 1.173963 1.228078 17 1 0 0.377328 1.108022 1.809172 18 1 0 -1.315001 0.599009 1.756474 19 6 0 1.697221 1.386668 -1.422422 20 6 0 0.964437 3.501542 -0.908605 21 8 0 2.084269 2.709869 -1.176263 22 8 0 1.077697 4.583213 -0.416728 23 8 0 2.495514 0.543023 -1.697359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538415 0.000000 3 C 2.436594 2.608201 0.000000 4 C 1.366393 2.425608 1.525334 0.000000 5 H 1.093225 2.253712 3.314349 2.075649 0.000000 6 H 2.069778 3.304173 2.231954 1.092347 2.270190 7 C 2.438521 1.558393 2.545568 2.828801 3.442422 8 H 2.493342 2.086331 3.164918 3.023172 3.434386 9 C 2.919886 2.528402 1.567418 2.528174 3.991163 10 H 3.497219 3.382671 2.235404 2.964811 4.577174 11 H 3.378202 3.700664 1.093392 2.195082 4.179763 12 H 2.205443 1.095708 3.702846 3.372166 2.576374 13 C 2.872420 2.543971 1.571735 2.467025 3.478891 14 H 3.776836 3.129912 2.141950 3.381569 4.476119 15 H 3.436676 3.406966 2.242262 2.882035 3.791046 16 C 2.370240 1.556034 2.552628 2.774914 2.778513 17 H 3.379759 2.244116 3.411045 3.845571 3.739581 18 H 2.392269 2.108467 3.145767 2.922287 2.339398 19 C 3.878190 2.656320 3.702631 4.291502 4.803622 20 C 4.218188 3.402050 2.617383 3.898691 5.235665 21 O 4.665186 3.522990 3.699616 4.721700 5.651115 22 O 5.101191 4.368066 3.107980 4.576903 6.068395 23 O 4.616081 3.340396 4.835356 5.252894 5.424213 6 7 8 9 10 6 H 0.000000 7 C 3.907306 0.000000 8 H 4.080368 1.089791 0.000000 9 C 3.519352 1.545452 2.223106 0.000000 10 H 3.903399 2.184015 2.409591 1.096013 0.000000 11 H 2.551481 3.481453 4.028204 2.184335 2.481226 12 H 4.176712 2.160868 2.409524 3.464563 4.241808 13 C 2.916069 3.040078 3.927270 2.517701 3.497624 14 H 3.916398 3.265061 4.282268 2.586133 3.563812 15 H 2.922806 4.087065 4.906546 3.496120 4.380895 16 C 3.342973 2.691955 3.509408 3.024406 4.071155 17 H 4.424617 3.178183 4.090096 3.614466 4.701117 18 H 3.184789 3.524627 4.152418 3.906841 4.883958 19 C 5.356774 1.514251 2.124760 2.407975 2.930671 20 C 4.807747 2.400998 3.283003 1.529101 2.101460 21 O 5.729916 2.384912 3.177314 2.380750 2.864290 22 O 5.330014 3.553355 4.449076 2.472795 2.914579 23 O 6.314786 2.443768 2.701782 3.567807 3.983436 11 12 13 14 15 11 H 0.000000 12 H 4.794476 0.000000 13 C 2.235401 3.517613 0.000000 14 H 2.577897 4.029467 1.088008 0.000000 15 H 2.558989 4.321360 1.093397 1.756791 0.000000 16 C 3.525806 2.219593 1.564021 2.178130 2.218807 17 H 4.321410 2.562547 2.203277 2.346941 2.793445 18 H 4.051115 2.534574 2.199057 3.016713 2.395581 19 C 4.523302 2.866673 3.886881 3.710959 4.976527 20 C 2.985812 4.194131 2.909836 2.359265 3.877193 21 O 4.270929 3.985270 3.813924 3.282682 4.857800 22 O 3.135090 5.209726 3.193745 2.367109 3.940933 23 O 5.695057 3.154210 4.935624 4.773097 6.007138 16 17 18 19 20 16 C 0.000000 17 H 1.095244 0.000000 18 H 1.094066 1.768007 0.000000 19 C 3.480601 3.501851 4.449636 0.000000 20 C 3.503233 3.668780 4.552272 2.296448 0.000000 21 O 3.882322 3.793730 4.961019 1.400450 1.397287 22 O 4.119899 4.185941 5.130467 3.407804 1.193642 23 O 4.268905 4.135420 5.143163 1.193566 3.423327 21 22 23 21 O 0.000000 22 O 2.258207 0.000000 23 O 2.266250 4.469157 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.117193 -1.216833 -0.533831 2 6 0 -0.875995 -1.326238 0.368487 3 6 0 -1.292958 1.075992 -0.557872 4 6 0 -2.323088 0.046633 -1.011630 5 1 0 -3.021235 -1.728453 -0.193106 6 1 0 -3.366211 0.369964 -0.987714 7 6 0 0.301558 -0.908299 -0.562793 8 1 0 0.188652 -1.588869 -1.406429 9 6 0 0.146277 0.583421 -0.935728 10 1 0 0.387232 0.739672 -1.993448 11 1 0 -1.458431 2.064180 -0.995606 12 1 0 -0.688082 -2.352205 0.704131 13 6 0 -1.368030 1.085303 1.012041 14 1 0 -0.482311 1.620058 1.348642 15 1 0 -2.238322 1.620866 1.400989 16 6 0 -1.305595 -0.388028 1.533154 17 1 0 -0.676377 -0.455379 2.427082 18 1 0 -2.305858 -0.739812 1.802792 19 6 0 1.726272 -1.008611 -0.059718 20 6 0 1.289109 1.243456 -0.163434 21 8 0 2.252898 0.275155 0.129679 22 8 0 1.431184 2.377967 0.179319 23 8 0 2.388269 -1.986972 0.111078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2988474 0.8636154 0.6504124 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.1032881422 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.13D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.004855 -0.011072 -0.012249 Ang= -1.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.712736812 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0093 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 -0.003730489 0.026067583 0.025627384 2 6 -0.008495029 -0.012857291 -0.015971495 3 6 0.004712413 0.000439505 -0.013452303 4 6 0.012208104 -0.016968479 0.029267608 5 1 0.001221182 -0.010655040 -0.016657824 6 1 -0.006804772 0.005996579 -0.019018226 7 6 -0.003086812 0.006339285 0.006284242 8 1 0.004152282 0.003160712 -0.005661401 9 6 -0.002878489 -0.005736300 0.005916935 10 1 -0.005067198 0.000559489 0.000092519 11 1 0.000439706 0.000229230 0.003839554 12 1 -0.001049374 0.000469191 0.002993879 13 6 0.005439815 -0.006440623 -0.005590336 14 1 -0.000196946 0.003404080 0.006653173 15 1 -0.002933344 -0.000903453 -0.002609576 16 6 0.001554525 0.010308486 -0.004937269 17 1 0.002175124 -0.001296825 -0.002228223 18 1 0.002831827 0.000978963 0.005750010 19 6 -0.002481216 0.003506861 -0.000228211 20 6 0.000913541 -0.006891450 -0.004201372 21 8 -0.004647681 -0.003602366 0.003536016 22 8 0.000127589 0.007955194 -0.000829477 23 8 0.005595241 -0.004063330 0.001424392 ------------------------------------------------------------------- Cartesian Forces: Max 0.029267608 RMS 0.008562163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011328296 RMS 0.003055766 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.73D-02 DEPred=-3.93D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 8.4853D-01 2.0572D+00 Trust test= 9.50D-01 RLast= 6.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00505 0.00547 0.00730 0.00832 Eigenvalues --- 0.01211 0.01806 0.02009 0.02395 0.02771 Eigenvalues --- 0.03135 0.03562 0.03903 0.04295 0.04781 Eigenvalues --- 0.04892 0.05123 0.05243 0.05546 0.05933 Eigenvalues --- 0.06048 0.06492 0.07412 0.07498 0.07706 Eigenvalues --- 0.08071 0.08239 0.09173 0.09765 0.10468 Eigenvalues --- 0.10843 0.12602 0.13568 0.16645 0.18941 Eigenvalues --- 0.22499 0.24365 0.24612 0.24945 0.25050 Eigenvalues --- 0.25878 0.26626 0.27041 0.27867 0.28312 Eigenvalues --- 0.29157 0.29342 0.30225 0.34953 0.36961 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37319 0.37386 0.38251 Eigenvalues --- 0.43590 0.79800 0.80296 RFO step: Lambda=-2.31126232D-02 EMin= 4.04281816D-03 Quartic linear search produced a step of 0.75954. Iteration 1 RMS(Cart)= 0.06637106 RMS(Int)= 0.02379443 Iteration 2 RMS(Cart)= 0.01912786 RMS(Int)= 0.00513135 Iteration 3 RMS(Cart)= 0.00087191 RMS(Int)= 0.00504250 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00504250 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00504250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90718 -0.00362 -0.00863 -0.01726 -0.02387 2.88332 R2 2.58211 -0.00984 -0.00772 -0.03372 -0.03561 2.54650 R3 2.06590 -0.00170 0.01044 -0.01852 -0.00808 2.05781 R4 2.94494 -0.00225 -0.00307 -0.00348 -0.00781 2.93713 R5 2.07059 -0.00075 0.01298 -0.01749 -0.00451 2.06608 R6 2.94048 0.00193 0.01944 -0.00757 0.01066 2.95114 R7 2.88246 -0.00120 -0.00552 -0.00800 -0.01072 2.87175 R8 2.96199 -0.00903 -0.05853 0.01058 -0.04906 2.91293 R9 2.06621 -0.00047 0.01073 -0.01400 -0.00327 2.06294 R10 2.97015 -0.00128 -0.01852 0.00868 -0.01028 2.95987 R11 2.06424 -0.00119 0.01092 -0.01694 -0.00602 2.05822 R12 2.05941 0.00159 0.00969 -0.00462 0.00507 2.06447 R13 2.92048 -0.00705 0.00319 -0.02523 -0.02608 2.89440 R14 2.86152 0.00045 -0.02203 0.02405 0.00225 2.86377 R15 2.07117 0.00104 0.01290 -0.01039 0.00251 2.07367 R16 2.88958 -0.00173 -0.03678 0.02795 -0.00955 2.88003 R17 2.05604 0.00250 0.06204 -0.05114 0.01089 2.06693 R18 2.06622 -0.00016 0.00938 -0.01148 -0.00210 2.06412 R19 2.95557 -0.00339 0.02621 -0.03887 -0.01513 2.94044 R20 2.06971 0.00074 0.01209 -0.01070 0.00139 2.07110 R21 2.06749 0.00027 0.01060 -0.01099 -0.00040 2.06709 R22 2.64647 -0.00253 -0.03100 0.02271 -0.00737 2.63910 R23 2.25551 0.00629 -0.02343 0.03909 0.01566 2.27117 R24 2.64049 -0.00153 -0.01269 0.01040 -0.00188 2.63861 R25 2.25566 0.00687 -0.03040 0.04676 0.01635 2.27201 A1 1.97406 0.00124 0.01293 0.00344 0.01333 1.98740 A2 2.03880 0.00322 0.06795 0.02729 0.06531 2.10411 A3 2.00106 0.00299 0.05268 0.07406 0.09646 2.09752 A4 1.81323 0.00066 0.01377 -0.00095 0.01370 1.82693 A5 1.96559 0.00069 0.01468 0.00670 0.01923 1.98483 A6 1.74506 0.00118 -0.00292 0.03361 0.03105 1.77610 A7 1.88030 0.00086 0.00452 0.00917 0.01216 1.89246 A8 2.08771 -0.00461 -0.06330 -0.01411 -0.07695 2.01076 A9 1.96345 0.00135 0.03571 -0.02920 0.00468 1.96813 A10 1.91381 0.00017 -0.00158 -0.00638 -0.00653 1.90729 A11 1.96992 0.00052 0.02257 -0.02137 -0.00061 1.96931 A12 1.84302 0.00086 -0.00398 0.01444 0.01123 1.85425 A13 1.90336 0.00001 0.00345 0.00942 0.01258 1.91595 A14 1.86138 -0.00160 -0.03904 0.02192 -0.01789 1.84349 A15 1.96850 -0.00006 0.01598 -0.01581 -0.00034 1.96815 A16 2.00228 0.00110 0.02485 -0.01259 0.00922 2.01150 A17 1.99318 0.00336 0.05387 0.07837 0.10162 2.09480 A18 2.02489 0.00301 0.05681 0.03762 0.06300 2.08790 A19 1.78938 0.00220 0.03226 0.00695 0.03901 1.82839 A20 1.90408 0.00018 0.00324 0.00604 0.00858 1.91266 A21 2.08822 -0.00239 -0.02757 -0.01016 -0.03668 2.05153 A22 1.98840 -0.00238 -0.02391 -0.00282 -0.02617 1.96223 A23 1.88945 -0.00050 -0.01997 0.01321 -0.00586 1.88360 A24 1.81177 0.00248 0.03065 -0.01309 0.01710 1.82887 A25 1.91497 0.00191 0.03598 -0.01850 0.01694 1.93190 A26 1.97112 -0.00061 -0.01808 -0.00057 -0.01870 1.95241 A27 2.01403 -0.00145 -0.02249 0.01279 -0.00868 2.00535 A28 1.92666 -0.00144 -0.00463 -0.00165 -0.00523 1.92143 A29 1.79227 0.00056 -0.00578 0.01979 0.01287 1.80514 A30 1.83544 0.00101 0.01510 -0.00988 0.00462 1.84006 A31 1.84735 0.00117 -0.00001 0.03160 0.03126 1.87861 A32 1.97821 -0.00042 -0.02907 0.00557 -0.02327 1.95494 A33 1.90214 -0.00075 0.00901 -0.00588 0.00216 1.90430 A34 1.87252 -0.00115 -0.00605 -0.01151 -0.01773 1.85479 A35 1.90437 0.00104 0.00897 0.00706 0.01480 1.91917 A36 1.95483 0.00024 0.01762 -0.02340 -0.00470 1.95013 A37 1.90670 0.00007 0.01448 0.00074 0.01280 1.91950 A38 1.99898 -0.00073 -0.02510 0.00715 -0.01728 1.98169 A39 1.81627 0.00123 0.01794 0.00535 0.02396 1.84022 A40 1.93137 0.00170 0.02081 -0.00417 0.01681 1.94818 A41 1.92678 -0.00134 -0.01312 -0.00534 -0.01731 1.90947 A42 1.88002 -0.00109 -0.01656 -0.00369 -0.02039 1.85962 A43 1.91560 -0.00315 -0.04892 0.03769 -0.01245 1.90315 A44 2.24424 0.00346 0.04317 -0.02781 0.01557 2.25981 A45 2.12173 -0.00030 0.00667 -0.00855 -0.00169 2.12004 A46 1.89899 -0.00077 -0.01713 0.02377 0.00408 1.90308 A47 2.27084 -0.00054 -0.00414 -0.00800 -0.01094 2.25990 A48 2.11335 0.00131 0.02142 -0.01577 0.00686 2.12020 A49 1.92570 0.00212 0.05387 -0.03830 0.01435 1.94005 D1 -1.05899 0.00294 0.04031 -0.00508 0.03565 -1.02334 D2 -3.08867 0.00120 0.02056 -0.01862 0.00291 -3.08576 D3 1.10674 -0.00137 -0.02524 -0.00689 -0.03077 1.07597 D4 2.84413 -0.00701 -0.11184 -0.15931 -0.27399 2.57015 D5 0.81445 -0.00876 -0.13160 -0.17285 -0.30672 0.50773 D6 -1.27332 -0.01133 -0.17739 -0.16113 -0.34040 -1.61372 D7 -0.00001 -0.00011 -0.00329 -0.00393 -0.00698 -0.00700 D8 -2.39850 -0.01015 -0.15971 -0.14124 -0.30797 -2.70648 D9 2.39710 0.00974 0.15445 0.12652 0.28747 2.68457 D10 -0.00139 -0.00030 -0.00197 -0.01079 -0.01352 -0.01491 D11 -0.95771 -0.00163 -0.03825 -0.01246 -0.05008 -1.00779 D12 1.15590 -0.00311 -0.04729 -0.00915 -0.05479 1.10110 D13 -3.04714 -0.00132 -0.02230 -0.02902 -0.05079 -3.09793 D14 1.13098 -0.00010 -0.01276 -0.00096 -0.01453 1.11645 D15 -3.03860 -0.00158 -0.02180 0.00235 -0.01924 -3.05784 D16 -0.95844 0.00021 0.00319 -0.01752 -0.01524 -0.97368 D17 -2.88184 -0.00139 -0.01352 -0.04692 -0.06095 -2.94279 D18 -0.76823 -0.00287 -0.02256 -0.04361 -0.06567 -0.83389 D19 1.31192 -0.00107 0.00242 -0.06348 -0.06166 1.25026 D20 -1.18281 0.00244 0.03204 0.03643 0.06585 -1.11697 D21 2.92292 0.00067 0.01111 0.03606 0.04629 2.96921 D22 0.87503 0.00158 0.03261 0.03340 0.06485 0.93988 D23 0.77828 0.00212 0.01832 0.05237 0.06972 0.84800 D24 -1.39917 0.00034 -0.00261 0.05201 0.05016 -1.34901 D25 2.83612 0.00125 0.01889 0.04935 0.06873 2.90485 D26 3.01103 0.00036 0.00197 0.02202 0.02220 3.03323 D27 0.83358 -0.00141 -0.01896 0.02166 0.00265 0.83622 D28 -1.21431 -0.00051 0.00254 0.01900 0.02121 -1.19310 D29 0.96754 -0.00140 -0.03466 0.03090 -0.00409 0.96345 D30 -2.93100 0.00896 0.12272 0.18801 0.31261 -2.61839 D31 3.09324 -0.00091 -0.01642 0.02383 0.00692 3.10016 D32 -0.80530 0.00945 0.14096 0.18094 0.32363 -0.48167 D33 -1.03182 -0.00007 0.01399 0.00094 0.01396 -1.01786 D34 1.35283 0.01029 0.17137 0.15804 0.33066 1.68349 D35 -0.78801 0.00163 0.03066 -0.04083 -0.01203 -0.80004 D36 1.36941 0.00074 0.03900 -0.05718 -0.01966 1.34975 D37 -2.80162 0.00049 0.02622 -0.06105 -0.03480 -2.83641 D38 -2.95310 0.00086 0.00143 -0.01619 -0.01530 -2.96840 D39 -0.79567 -0.00002 0.00976 -0.03254 -0.02293 -0.81861 D40 1.31648 -0.00028 -0.00301 -0.03641 -0.03807 1.27841 D41 1.19955 0.00188 0.00375 -0.01560 -0.01129 1.18826 D42 -2.92621 0.00100 0.01208 -0.03195 -0.01892 -2.94513 D43 -0.81406 0.00074 -0.00069 -0.03582 -0.03405 -0.84811 D44 2.90189 0.00058 -0.00273 0.05074 0.04975 2.95164 D45 -1.33370 -0.00031 -0.02667 0.05974 0.03484 -1.29886 D46 0.85583 -0.00088 -0.01754 0.02856 0.01381 0.86963 D47 0.86663 0.00071 0.02021 0.04104 0.06023 0.92685 D48 2.91422 -0.00018 -0.00373 0.05004 0.04532 2.95953 D49 -1.17944 -0.00075 0.00540 0.01887 0.02428 -1.15516 D50 -1.22227 0.00179 0.03192 0.02433 0.05660 -1.16566 D51 0.82532 0.00089 0.00798 0.03333 0.04169 0.86701 D52 3.01485 0.00032 0.01711 0.00215 0.02066 3.03551 D53 -0.24032 0.00111 0.01090 0.03004 0.04192 -0.19841 D54 -2.42359 0.00155 0.01188 0.04498 0.05756 -2.36603 D55 1.91008 0.00070 -0.00064 0.04715 0.04807 1.95816 D56 1.74707 0.00258 0.03941 0.04086 0.08024 1.82731 D57 -0.43619 0.00302 0.04040 0.05580 0.09588 -0.34031 D58 -2.38571 0.00216 0.02788 0.05798 0.08640 -2.29931 D59 -2.48509 0.00232 0.02299 0.04714 0.07041 -2.41467 D60 1.61483 0.00276 0.02398 0.06209 0.08606 1.70089 D61 -0.33468 0.00191 0.01146 0.06426 0.07657 -0.25811 D62 -1.92275 -0.00147 -0.01056 -0.02657 -0.03597 -1.95872 D63 1.28005 -0.00171 -0.02517 -0.05189 -0.07613 1.20392 D64 2.32232 -0.00241 -0.01860 -0.03973 -0.05868 2.26364 D65 -0.75806 -0.00264 -0.03321 -0.06505 -0.09884 -0.85690 D66 0.20368 -0.00074 0.00201 -0.03590 -0.03452 0.16917 D67 -2.87670 -0.00097 -0.01260 -0.06122 -0.07468 -2.95138 D68 2.45672 -0.00123 -0.01115 -0.06468 -0.07590 2.38082 D69 -0.68531 -0.00066 0.00515 -0.08016 -0.07537 -0.76068 D70 0.37411 -0.00318 -0.03974 -0.06201 -0.10075 0.27337 D71 -2.76792 -0.00262 -0.02344 -0.07749 -0.10021 -2.86813 D72 -1.64231 -0.00220 -0.03806 -0.06452 -0.10208 -1.74439 D73 1.49884 -0.00163 -0.02175 -0.08000 -0.10154 1.39730 D74 0.21811 -0.00160 -0.00987 -0.04539 -0.05576 0.16235 D75 2.43449 -0.00126 -0.01695 -0.03864 -0.05623 2.37826 D76 -1.76904 -0.00238 -0.03244 -0.04929 -0.08206 -1.85110 D77 -1.79143 -0.00314 -0.01938 -0.08361 -0.10286 -1.89430 D78 0.42494 -0.00280 -0.02646 -0.07685 -0.10333 0.32161 D79 2.50460 -0.00393 -0.04194 -0.08751 -0.12917 2.37543 D80 2.42117 -0.00254 -0.02808 -0.05950 -0.08749 2.33368 D81 -1.64564 -0.00219 -0.03516 -0.05275 -0.08796 -1.73360 D82 0.43401 -0.00332 -0.05065 -0.06340 -0.11379 0.32022 D83 0.03229 -0.00087 -0.02093 -0.00808 -0.02886 0.00343 D84 3.11773 -0.00049 -0.00539 0.01419 0.00824 3.12597 D85 -0.26325 0.00277 0.03120 0.05193 0.08381 -0.17944 D86 2.87873 0.00226 0.01695 0.06576 0.08333 2.96206 Item Value Threshold Converged? Maximum Force 0.011328 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.405531 0.001800 NO RMS Displacement 0.079722 0.001200 NO Predicted change in Energy=-2.525033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003137 0.518470 -0.498782 2 6 0 -0.511365 0.483358 -0.180337 3 6 0 -1.518510 2.888464 -0.355125 4 6 0 -2.511749 1.762889 -0.591636 5 1 0 -2.646783 -0.317201 -0.228267 6 1 0 -3.571990 1.933264 -0.409596 7 6 0 0.157546 1.272662 -1.340202 8 1 0 -0.146971 0.745650 -2.247408 9 6 0 -0.326096 2.725786 -1.318331 10 1 0 -0.574054 3.055857 -2.335054 11 1 0 -1.962049 3.878080 -0.480260 12 1 0 -0.089536 -0.525108 -0.160149 13 6 0 -0.934737 2.663041 1.080727 14 1 0 -0.081752 3.337009 1.201235 15 1 0 -1.650421 2.932704 1.860575 16 6 0 -0.466890 1.185034 1.214116 17 1 0 0.508137 1.113202 1.709429 18 1 0 -1.175483 0.634598 1.839767 19 6 0 1.669958 1.368396 -1.341907 20 6 0 0.922881 3.508666 -0.931197 21 8 0 2.042972 2.692536 -1.101356 22 8 0 1.024325 4.639600 -0.535958 23 8 0 2.489711 0.510158 -1.531326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525786 0.000000 3 C 2.423297 2.613317 0.000000 4 C 1.347548 2.409958 1.519664 0.000000 5 H 1.088947 2.281053 3.400791 2.115903 0.000000 6 H 2.114449 3.394438 2.265425 1.089163 2.439976 7 C 2.438307 1.554261 2.527915 2.815281 3.410033 8 H 2.560207 2.115269 3.170727 3.060806 3.384619 9 C 2.890739 2.521475 1.541455 2.496465 3.979146 10 H 3.442747 3.356260 2.200031 2.909628 4.484672 11 H 3.359912 3.703859 1.091662 2.188288 4.258256 12 H 2.205810 1.093322 3.705733 3.359796 2.566589 13 C 2.869758 2.553536 1.566294 2.468610 3.677827 14 H 3.811291 3.199473 2.165115 3.405455 4.687869 15 H 3.394039 3.385567 2.220064 2.850209 3.989722 16 C 2.395491 1.561674 2.543638 2.788566 3.014815 17 H 3.396527 2.237700 3.394294 3.851843 3.969160 18 H 2.483406 2.131841 3.164669 2.995057 2.710610 19 C 3.863271 2.625016 3.667517 4.266756 4.766098 20 C 4.205928 3.431230 2.583970 3.867779 5.279571 21 O 4.632565 3.500483 3.644091 4.676488 5.640444 22 O 5.113767 4.445127 3.092764 4.558770 6.175887 23 O 4.609978 3.291253 4.806831 5.240892 5.363400 6 7 8 9 10 6 H 0.000000 7 C 3.900238 0.000000 8 H 4.064325 1.092472 0.000000 9 C 3.462617 1.531652 2.194587 0.000000 10 H 3.735669 2.169044 2.350987 1.097340 0.000000 11 H 2.525710 3.467042 4.028578 2.169443 2.458219 12 H 4.270047 2.164613 2.444335 3.459142 4.217616 13 C 3.115885 2.997855 3.920900 2.475856 3.457160 14 H 4.092315 3.282940 4.314225 2.604134 3.581445 15 H 3.137672 4.033542 4.890716 3.449942 4.333248 16 C 3.583006 2.630995 3.503935 2.967664 4.013486 17 H 4.670139 3.073855 4.027508 3.530397 4.615505 18 H 3.534037 3.506607 4.216061 3.881766 4.863470 19 C 5.354092 1.515440 2.123435 2.413979 2.978163 20 C 4.791431 2.398486 3.242106 1.524046 2.101585 21 O 5.708136 2.372324 3.146371 2.379215 2.915962 22 O 5.335384 3.568527 4.411784 2.469499 2.880937 23 O 6.326746 2.461084 2.742320 3.589309 4.063645 11 12 13 14 15 11 H 0.000000 12 H 4.795502 0.000000 13 C 2.228984 3.523981 0.000000 14 H 2.579865 4.095043 1.093773 0.000000 15 H 2.543689 4.298390 1.092284 1.748976 0.000000 16 C 3.515523 2.226115 1.556014 2.186205 2.207489 17 H 4.305938 2.556677 2.208881 2.356172 2.827156 18 H 4.064651 2.554185 2.179147 2.984459 2.346763 19 C 4.498047 2.842135 3.785460 3.662171 4.871127 20 C 2.943234 4.229756 2.865949 2.363476 3.840261 21 O 4.222732 3.973248 3.691763 3.198706 4.740451 22 O 3.082441 5.296804 3.218443 2.436799 3.976321 23 O 5.680299 3.099099 4.815036 4.697914 5.874897 16 17 18 19 20 16 C 0.000000 17 H 1.095980 0.000000 18 H 1.093857 1.755171 0.000000 19 C 3.336615 3.274997 4.331056 0.000000 20 C 3.454431 3.589313 4.510171 2.303815 0.000000 21 O 3.732744 3.570788 4.821179 1.396550 1.396290 22 O 4.149759 4.212326 5.150074 3.430331 1.202296 23 O 4.090770 3.846140 4.981305 1.201851 3.436009 21 22 23 21 O 0.000000 22 O 2.269002 0.000000 23 O 2.268749 4.493373 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.173406 -1.117675 -0.538181 2 6 0 -0.912627 -1.351934 0.288609 3 6 0 -1.270533 1.129384 -0.449216 4 6 0 -2.346299 0.163692 -0.917773 5 1 0 -3.032316 -1.779458 -0.437574 6 1 0 -3.345558 0.536604 -1.138443 7 6 0 0.251761 -0.880943 -0.626868 8 1 0 0.157389 -1.486744 -1.531077 9 6 0 0.108557 0.617514 -0.909847 10 1 0 0.284492 0.818611 -1.974160 11 1 0 -1.427133 2.146793 -0.812647 12 1 0 -0.745547 -2.400723 0.548375 13 6 0 -1.252825 1.040305 1.114442 14 1 0 -0.364082 1.571772 1.466603 15 1 0 -2.110220 1.546967 1.563055 16 6 0 -1.180440 -0.455013 1.538662 17 1 0 -0.461105 -0.610011 2.350884 18 1 0 -2.155090 -0.771908 1.920968 19 6 0 1.664511 -1.042291 -0.102785 20 6 0 1.297315 1.230780 -0.179455 21 8 0 2.210408 0.221470 0.132283 22 8 0 1.501398 2.376825 0.121290 23 8 0 2.298581 -2.045147 0.088737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872088 0.8845668 0.6593495 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9812672561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.60D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.016826 -0.011865 0.011776 Ang= -2.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.738209439 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0092 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 -0.002538779 0.008852942 0.014049251 2 6 -0.006870359 -0.002142887 -0.005831740 3 6 0.000329851 -0.001374711 -0.000818319 4 6 0.001022403 -0.005954310 0.014739058 5 1 0.002195352 -0.004110349 -0.009994378 6 1 -0.000494793 0.002690250 -0.010510448 7 6 -0.000634857 -0.003745489 -0.000866114 8 1 0.003427065 0.000906480 -0.002456227 9 6 0.003021795 0.000916845 -0.006345156 10 1 -0.003253287 0.000759408 0.000478214 11 1 0.000236815 0.000938032 0.003164955 12 1 -0.001525827 -0.000475601 0.002831963 13 6 0.004115268 0.000265079 -0.001394617 14 1 -0.002042616 0.000808025 0.003223430 15 1 -0.003024886 -0.001448174 -0.000916381 16 6 0.000846343 0.000998509 -0.000302473 17 1 0.002064081 0.000631707 -0.002863677 18 1 0.002098769 -0.000866723 0.002720594 19 6 0.004941077 -0.003185908 0.000734366 20 6 0.002723253 0.005799493 0.001107556 21 8 -0.001189835 0.000681300 0.002270805 22 8 0.000420517 -0.006892679 -0.005692175 23 8 -0.005867349 0.005948759 0.002671512 ------------------------------------------------------------------- Cartesian Forces: Max 0.014739058 RMS 0.004333600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008668089 RMS 0.001773826 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.55D-02 DEPred=-2.53D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1715D+00 Trust test= 1.01D+00 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00505 0.00543 0.00708 0.00778 Eigenvalues --- 0.01199 0.01373 0.01737 0.02052 0.02799 Eigenvalues --- 0.03053 0.03539 0.04051 0.04338 0.04750 Eigenvalues --- 0.04848 0.05072 0.05216 0.05530 0.05665 Eigenvalues --- 0.06038 0.06504 0.07520 0.07692 0.07883 Eigenvalues --- 0.08123 0.08548 0.08974 0.09585 0.10805 Eigenvalues --- 0.12693 0.13111 0.14807 0.16517 0.19064 Eigenvalues --- 0.22506 0.24377 0.24740 0.24871 0.25066 Eigenvalues --- 0.25845 0.26570 0.27042 0.27917 0.28382 Eigenvalues --- 0.29288 0.29460 0.30299 0.34739 0.36941 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37322 0.37435 0.38331 Eigenvalues --- 0.43580 0.80260 0.82386 RFO step: Lambda=-1.07221769D-02 EMin= 3.96470758D-03 Quartic linear search produced a step of 1.23579. Iteration 1 RMS(Cart)= 0.11008056 RMS(Int)= 0.04930650 Iteration 2 RMS(Cart)= 0.03550772 RMS(Int)= 0.01117847 Iteration 3 RMS(Cart)= 0.00364011 RMS(Int)= 0.01049961 Iteration 4 RMS(Cart)= 0.00003890 RMS(Int)= 0.01049948 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.01049947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88332 -0.00169 -0.02949 0.00775 -0.01720 2.86612 R2 2.54650 -0.00260 -0.04401 0.01114 -0.02072 2.52577 R3 2.05781 -0.00063 -0.00999 0.00075 -0.00924 2.04857 R4 2.93713 0.00168 -0.00965 0.01554 0.00333 2.94046 R5 2.06608 -0.00010 -0.00557 0.00102 -0.00455 2.06153 R6 2.95114 0.00041 0.01317 -0.01257 -0.00286 2.94827 R7 2.87175 0.00054 -0.01324 0.00337 -0.00436 2.86739 R8 2.91293 0.00436 -0.06063 0.07103 0.00893 2.92186 R9 2.06294 0.00039 -0.00404 0.00252 -0.00152 2.06142 R10 2.95987 0.00079 -0.01271 0.00758 -0.00591 2.95395 R11 2.05822 -0.00085 -0.00743 -0.00174 -0.00917 2.04905 R12 2.06447 0.00065 0.00626 -0.00236 0.00391 2.06838 R13 2.89440 -0.00059 -0.03223 0.03590 -0.00387 2.89053 R14 2.86377 -0.00015 0.00278 -0.00116 0.00251 2.86627 R15 2.07367 0.00052 0.00310 -0.00134 0.00176 2.07543 R16 2.88003 0.00085 -0.01181 0.01237 -0.00125 2.87878 R17 2.06693 -0.00073 0.01346 -0.00627 0.00719 2.07412 R18 2.06412 0.00097 -0.00260 0.00453 0.00193 2.06605 R19 2.94044 0.00068 -0.01870 0.01021 -0.01487 2.92557 R20 2.07110 0.00050 0.00172 -0.00064 0.00107 2.07218 R21 2.06709 0.00063 -0.00049 0.00136 0.00087 2.06796 R22 2.63910 -0.00061 -0.00911 0.00189 -0.00491 2.63418 R23 2.27117 -0.00867 0.01935 -0.02827 -0.00893 2.26224 R24 2.63861 -0.00265 -0.00233 -0.00937 -0.01097 2.62764 R25 2.27201 -0.00833 0.02021 -0.02910 -0.00889 2.26312 A1 1.98740 0.00023 0.01647 -0.00484 0.00371 1.99110 A2 2.10411 -0.00017 0.08071 -0.00971 0.00748 2.11159 A3 2.09752 0.00181 0.11921 0.02531 0.08199 2.17952 A4 1.82693 -0.00006 0.01694 0.00421 0.02520 1.85213 A5 1.98483 0.00017 0.02377 -0.01239 0.00742 1.99225 A6 1.77610 0.00099 0.03837 0.03670 0.08037 1.85647 A7 1.89246 -0.00016 0.01503 0.00142 0.01273 1.90519 A8 2.01076 -0.00015 -0.09509 0.01158 -0.08667 1.92409 A9 1.96813 -0.00067 0.00579 -0.03738 -0.03655 1.93158 A10 1.90729 -0.00072 -0.00807 -0.01433 -0.02070 1.88659 A11 1.96931 0.00035 -0.00075 -0.00446 -0.00886 1.96045 A12 1.85425 0.00003 0.01388 0.01096 0.03002 1.88427 A13 1.91595 -0.00008 0.01555 0.00525 0.02192 1.93787 A14 1.84349 0.00115 -0.02211 0.03308 0.00892 1.85241 A15 1.96815 -0.00069 -0.00043 -0.02816 -0.03028 1.93788 A16 2.01150 0.00054 0.01139 -0.01258 -0.00685 2.00465 A17 2.09480 0.00137 0.12558 0.01909 0.08318 2.17798 A18 2.08790 -0.00007 0.07786 -0.00364 0.01171 2.09960 A19 1.82839 0.00023 0.04821 -0.00075 0.04787 1.87626 A20 1.91266 0.00078 0.01061 -0.00573 -0.00035 1.91231 A21 2.05153 -0.00027 -0.04533 -0.00870 -0.04864 2.00290 A22 1.96223 0.00007 -0.03234 0.02747 -0.00181 1.96042 A23 1.88360 0.00020 -0.00724 0.00749 0.00066 1.88426 A24 1.82887 -0.00100 0.02113 -0.01666 0.00064 1.82951 A25 1.93190 -0.00164 0.02093 -0.02427 -0.00515 1.92675 A26 1.95241 0.00042 -0.02311 0.00577 -0.01647 1.93594 A27 2.00535 0.00089 -0.01072 -0.00554 -0.01338 1.99198 A28 1.92143 0.00071 -0.00646 0.02361 0.01967 1.94110 A29 1.80514 0.00020 0.01590 0.00415 0.01526 1.82040 A30 1.84006 -0.00052 0.00570 -0.00140 0.00360 1.84366 A31 1.87861 0.00030 0.03863 -0.01083 0.02760 1.90621 A32 1.95494 0.00004 -0.02875 -0.00485 -0.03287 1.92207 A33 1.90430 -0.00067 0.00267 0.00289 0.00240 1.90670 A34 1.85479 -0.00031 -0.02191 0.01652 -0.00493 1.84986 A35 1.91917 0.00075 0.01829 0.00834 0.02516 1.94433 A36 1.95013 -0.00006 -0.00581 -0.01157 -0.01609 1.93404 A37 1.91950 0.00001 0.01581 -0.01327 -0.00298 1.91651 A38 1.98169 -0.00047 -0.02136 -0.00954 -0.02891 1.95278 A39 1.84022 -0.00012 0.02960 -0.00519 0.02573 1.86596 A40 1.94818 0.00053 0.02077 -0.01599 0.00525 1.95343 A41 1.90947 0.00012 -0.02139 0.03108 0.01178 1.92125 A42 1.85962 -0.00010 -0.02520 0.01687 -0.00884 1.85078 A43 1.90315 0.00120 -0.01539 0.02724 0.00861 1.91176 A44 2.25981 -0.00057 0.01924 -0.02426 -0.00408 2.25573 A45 2.12004 -0.00063 -0.00209 -0.00325 -0.00442 2.11561 A46 1.90308 0.00058 0.00505 0.01107 0.00950 1.91258 A47 2.25990 0.00067 -0.01352 0.00097 -0.00928 2.25062 A48 2.12020 -0.00125 0.00847 -0.01203 -0.00026 2.11994 A49 1.94005 -0.00045 0.01773 -0.01020 0.00307 1.94312 D1 -1.02334 -0.00050 0.04405 -0.03352 0.00764 -1.01571 D2 -3.08576 -0.00036 0.00360 -0.03134 -0.02891 -3.11467 D3 1.07597 -0.00027 -0.03802 -0.00346 -0.04261 1.03336 D4 2.57015 -0.00518 -0.33859 -0.06453 -0.39908 2.17107 D5 0.50773 -0.00504 -0.37904 -0.06235 -0.43563 0.07210 D6 -1.61372 -0.00495 -0.42066 -0.03446 -0.44933 -2.06305 D7 -0.00700 0.00006 -0.00863 0.00545 -0.00351 -0.01051 D8 -2.70648 -0.00418 -0.38059 0.00006 -0.39860 -3.10508 D9 2.68457 0.00416 0.35525 0.02643 0.39931 3.08387 D10 -0.01491 -0.00008 -0.01671 0.02104 0.00422 -0.01070 D11 -1.00779 -0.00060 -0.06189 -0.03582 -0.09489 -1.10269 D12 1.10110 0.00002 -0.06771 -0.00676 -0.06876 1.03234 D13 -3.09793 -0.00087 -0.06276 -0.03959 -0.10085 3.08441 D14 1.11645 -0.00052 -0.01795 -0.04728 -0.06453 1.05192 D15 -3.05784 0.00010 -0.02378 -0.01823 -0.03841 -3.09624 D16 -0.97368 -0.00078 -0.01883 -0.05105 -0.07049 -1.04417 D17 -2.94279 -0.00168 -0.07533 -0.08761 -0.16328 -3.10607 D18 -0.83389 -0.00106 -0.08115 -0.05856 -0.13715 -0.97105 D19 1.25026 -0.00194 -0.07620 -0.09138 -0.16924 1.08103 D20 -1.11697 0.00102 0.08137 0.02825 0.10700 -1.00997 D21 2.96921 0.00066 0.05721 0.06746 0.12383 3.09304 D22 0.93988 0.00110 0.08014 0.05526 0.13409 1.07398 D23 0.84800 0.00147 0.08616 0.06000 0.14266 0.99067 D24 -1.34901 0.00112 0.06199 0.09920 0.15950 -1.18951 D25 2.90485 0.00156 0.08493 0.08701 0.16976 3.07461 D26 3.03323 0.00054 0.02744 0.03917 0.06691 3.10015 D27 0.83622 0.00018 0.00327 0.07837 0.08375 0.91997 D28 -1.19310 0.00063 0.02621 0.06618 0.09401 -1.09909 D29 0.96345 0.00084 -0.00506 0.03564 0.03260 0.99605 D30 -2.61839 0.00546 0.38632 0.04718 0.42812 -2.19027 D31 3.10016 0.00045 0.00856 0.02899 0.03987 3.14004 D32 -0.48167 0.00507 0.39994 0.04053 0.43539 -0.04628 D33 -1.01786 -0.00017 0.01725 -0.00154 0.01709 -1.00077 D34 1.68349 0.00445 0.40862 0.01000 0.41261 2.09610 D35 -0.80004 -0.00047 -0.01487 -0.06364 -0.08488 -0.88492 D36 1.34975 -0.00045 -0.02429 -0.04665 -0.07493 1.27482 D37 -2.83641 -0.00015 -0.04300 -0.04812 -0.09205 -2.92846 D38 -2.96840 -0.00037 -0.01891 -0.05191 -0.07421 -3.04261 D39 -0.81861 -0.00035 -0.02834 -0.03491 -0.06426 -0.88287 D40 1.27841 -0.00006 -0.04705 -0.03639 -0.08138 1.19704 D41 1.18826 -0.00018 -0.01395 -0.04083 -0.05542 1.13284 D42 -2.94513 -0.00016 -0.02338 -0.02383 -0.04547 -2.99060 D43 -0.84811 0.00013 -0.04208 -0.02530 -0.06259 -0.91070 D44 2.95164 0.00070 0.06148 0.03374 0.09780 3.04945 D45 -1.29886 0.00054 0.04306 0.04448 0.08978 -1.20909 D46 0.86963 0.00001 0.01706 0.02837 0.04922 0.91885 D47 0.92685 0.00097 0.07443 0.02981 0.10326 1.03012 D48 2.95953 0.00081 0.05600 0.04056 0.09524 3.05477 D49 -1.15516 0.00028 0.03001 0.02445 0.05468 -1.10048 D50 -1.16566 0.00073 0.06995 0.01794 0.08805 -1.07762 D51 0.86701 0.00056 0.05152 0.02868 0.08002 0.94703 D52 3.03551 0.00003 0.02553 0.01257 0.03946 3.07497 D53 -0.19841 0.00096 0.05180 0.04894 0.10271 -0.09570 D54 -2.36603 0.00107 0.07113 0.04188 0.11357 -2.25246 D55 1.95816 0.00127 0.05941 0.03181 0.09321 2.05137 D56 1.82731 0.00179 0.09916 0.06081 0.16099 1.98830 D57 -0.34031 0.00189 0.11849 0.05376 0.17185 -0.16846 D58 -2.29931 0.00210 0.10677 0.04369 0.15150 -2.14782 D59 -2.41467 0.00146 0.08702 0.07370 0.16124 -2.25343 D60 1.70089 0.00157 0.10635 0.06664 0.17211 1.87300 D61 -0.25811 0.00177 0.09463 0.05658 0.15175 -0.10636 D62 -1.95872 -0.00116 -0.04445 -0.02778 -0.06820 -2.02691 D63 1.20392 -0.00078 -0.09408 -0.01235 -0.10302 1.10091 D64 2.26364 -0.00144 -0.07252 -0.02691 -0.09902 2.16462 D65 -0.85690 -0.00106 -0.12215 -0.01148 -0.13384 -0.99075 D66 0.16917 -0.00109 -0.04265 -0.05369 -0.09758 0.07159 D67 -2.95138 -0.00071 -0.09229 -0.03827 -0.13240 -3.08378 D68 2.38082 -0.00287 -0.09380 -0.06791 -0.16544 2.21538 D69 -0.76068 -0.00240 -0.09314 -0.07981 -0.17579 -0.93647 D70 0.27337 -0.00147 -0.12450 -0.03772 -0.16196 0.11141 D71 -2.86813 -0.00101 -0.12384 -0.04962 -0.17231 -3.04044 D72 -1.74439 -0.00214 -0.12615 -0.06514 -0.19205 -1.93643 D73 1.39730 -0.00167 -0.12549 -0.07704 -0.20240 1.19490 D74 0.16235 -0.00130 -0.06891 -0.03793 -0.10734 0.05501 D75 2.37826 -0.00150 -0.06949 -0.07271 -0.14344 2.23482 D76 -1.85110 -0.00123 -0.10141 -0.04192 -0.14364 -1.99475 D77 -1.89430 -0.00170 -0.12712 -0.03137 -0.15819 -2.05248 D78 0.32161 -0.00191 -0.12770 -0.06615 -0.19429 0.12732 D79 2.37543 -0.00164 -0.15962 -0.03536 -0.19449 2.18094 D80 2.33368 -0.00177 -0.10812 -0.05007 -0.15796 2.17572 D81 -1.73360 -0.00197 -0.10870 -0.08486 -0.19406 -1.92766 D82 0.32022 -0.00170 -0.14062 -0.05406 -0.19426 0.12596 D83 0.00343 0.00009 -0.03567 0.02891 -0.00523 -0.00180 D84 3.12597 -0.00026 0.01018 0.01461 0.02629 -3.13092 D85 -0.17944 0.00099 0.10357 0.00594 0.10857 -0.07087 D86 2.96206 0.00057 0.10298 0.01671 0.11801 3.08008 Item Value Threshold Converged? Maximum Force 0.008668 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.643625 0.001800 NO RMS Displacement 0.128144 0.001200 NO Predicted change in Energy=-1.269777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071785 0.552316 -0.461670 2 6 0 -0.584230 0.465789 -0.178774 3 6 0 -1.510338 2.885994 -0.281000 4 6 0 -2.543926 1.801325 -0.520918 5 1 0 -2.674809 -0.343497 -0.556877 6 1 0 -3.584105 2.062584 -0.680603 7 6 0 0.119028 1.258625 -1.318092 8 1 0 -0.099884 0.745548 -2.259817 9 6 0 -0.376078 2.705880 -1.316225 10 1 0 -0.706147 3.014332 -2.317278 11 1 0 -1.939070 3.887317 -0.340238 12 1 0 -0.192667 -0.552188 -0.156485 13 6 0 -0.863915 2.634474 1.119843 14 1 0 -0.047086 3.351050 1.274721 15 1 0 -1.592024 2.832143 1.911110 16 6 0 -0.355537 1.173986 1.192449 17 1 0 0.692588 1.120639 1.510265 18 1 0 -0.926833 0.613987 1.939144 19 6 0 1.626019 1.363871 -1.182152 20 6 0 0.871234 3.529921 -1.023180 21 8 0 1.986713 2.699817 -1.014088 22 8 0 0.967156 4.708003 -0.830445 23 8 0 2.449702 0.495203 -1.190735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516686 0.000000 3 C 2.407056 2.593360 0.000000 4 C 1.336582 2.396065 1.517357 0.000000 5 H 1.084058 2.273417 3.444084 2.149113 0.000000 6 H 2.148477 3.435235 2.266759 1.084310 2.575142 7 C 2.456011 1.556023 2.525613 2.832196 3.309345 8 H 2.675642 2.154901 3.238302 3.179901 3.273570 9 C 2.871154 2.520939 1.546181 2.479980 3.893517 10 H 3.371909 3.329134 2.193084 2.841782 4.271962 11 H 3.339849 3.683547 1.090857 2.179417 4.299771 12 H 2.200943 1.090915 3.684136 3.346678 2.522873 13 C 2.880194 2.543192 1.563166 2.491720 3.867692 14 H 3.866183 3.275042 2.185784 3.443860 4.889719 15 H 3.325338 3.314045 2.194293 2.807750 4.165102 16 C 2.463349 1.560159 2.536846 2.849250 3.277486 17 H 3.442859 2.216291 3.343350 3.881244 4.213802 18 H 2.660569 2.150561 3.229788 3.174376 3.194106 19 C 3.853761 2.588151 3.600787 4.244649 4.669389 20 C 4.224072 3.495755 2.576307 3.860522 5.272118 21 O 4.624752 3.506905 3.577910 4.645126 5.585749 22 O 5.161482 4.563755 3.124033 4.568619 6.233490 23 O 4.580245 3.198387 4.714383 5.204895 5.231234 6 7 8 9 10 6 H 0.000000 7 C 3.842647 0.000000 8 H 4.045775 1.094539 0.000000 9 C 3.333059 1.529602 2.193068 0.000000 10 H 3.444875 2.182154 2.349092 1.098269 0.000000 11 H 2.480250 3.478791 4.115592 2.188901 2.488149 12 H 4.314346 2.173828 2.473203 3.463185 4.201518 13 C 3.311812 2.966929 3.946376 2.485460 3.461644 14 H 4.241926 3.335943 4.391399 2.690257 3.667451 15 H 3.358212 3.978869 4.896630 3.451110 4.324030 16 C 3.836871 2.556402 3.488130 2.939484 3.978440 17 H 4.896659 2.889224 3.870688 3.412343 4.493620 18 H 4.002824 3.481230 4.281638 3.908552 4.891573 19 C 5.280639 1.516766 2.126600 2.413992 3.074335 20 C 4.703242 2.410721 3.197667 1.523386 2.104437 21 O 5.617054 2.378592 3.118476 2.382038 3.008109 22 O 5.266372 3.585433 4.345426 2.459422 2.806980 23 O 6.254898 2.455825 2.775968 3.589969 4.192195 11 12 13 14 15 11 H 0.000000 12 H 4.774190 0.000000 13 C 2.203953 3.497772 0.000000 14 H 2.544657 4.159905 1.097577 0.000000 15 H 2.510459 4.205573 1.093306 1.749596 0.000000 16 C 3.495550 2.196777 1.548143 2.200345 2.189716 17 H 4.243170 2.521921 2.206089 2.361637 2.882598 18 H 4.115203 2.508112 2.181188 2.950750 2.315919 19 C 4.448197 2.833884 3.621241 3.575526 4.698925 20 C 2.914095 4.306584 2.899157 2.481060 3.894174 21 O 4.156441 4.007583 3.561462 3.130350 4.624030 22 O 3.059408 5.428538 3.384666 2.702172 4.193373 23 O 5.611693 3.024701 4.571139 4.524189 5.605201 16 17 18 19 20 16 C 0.000000 17 H 1.096549 0.000000 18 H 1.094318 1.750188 0.000000 19 C 3.098605 2.859994 4.101447 0.000000 20 C 3.458961 3.500700 4.528916 2.299293 0.000000 21 O 3.561334 3.246679 4.643384 1.393950 1.390485 22 O 4.281459 4.292260 5.293277 3.426517 1.197591 23 O 3.742950 3.282381 4.605566 1.197126 3.424785 21 22 23 21 O 0.000000 22 O 2.259653 0.000000 23 O 2.259620 4.480562 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.292437 -0.868002 -0.602292 2 6 0 -1.035939 -1.328910 0.111229 3 6 0 -1.197333 1.239372 -0.210323 4 6 0 -2.368505 0.455490 -0.772690 5 1 0 -3.060312 -1.575642 -0.893491 6 1 0 -3.203814 0.973273 -1.230825 7 6 0 0.158864 -0.822438 -0.747340 8 1 0 0.095858 -1.315557 -1.722471 9 6 0 0.097615 0.701633 -0.861954 10 1 0 0.173283 1.024849 -1.908854 11 1 0 -1.300885 2.313023 -0.373171 12 1 0 -0.960105 -2.410975 0.227332 13 6 0 -1.085204 0.911384 1.313927 14 1 0 -0.187621 1.393450 1.722135 15 1 0 -1.931449 1.343265 1.854913 16 6 0 -1.037286 -0.624391 1.503258 17 1 0 -0.184737 -0.934569 2.119187 18 1 0 -1.932471 -0.965874 2.031996 19 6 0 1.528467 -1.112973 -0.163940 20 6 0 1.378243 1.181252 -0.190638 21 8 0 2.172367 0.086943 0.133869 22 8 0 1.729384 2.301082 0.047908 23 8 0 2.049917 -2.167994 0.055451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2774546 0.9031562 0.6711361 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.7053494698 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.63D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998427 -0.041250 -0.015658 0.034594 Ang= -6.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753732616 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0090 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 0.003507591 -0.001442694 0.000820706 2 6 0.001603952 0.001688194 0.003585573 3 6 0.000440495 -0.001012461 0.007101575 4 6 0.001077522 0.003530924 0.000665595 5 1 -0.001643716 -0.000812777 -0.001269208 6 1 -0.001747774 -0.001041939 -0.000570952 7 6 -0.000766605 -0.004118889 -0.003123191 8 1 0.001858899 0.000048654 -0.000373480 9 6 0.001526292 0.004865632 -0.009253688 10 1 -0.002269950 -0.000152689 0.001643673 11 1 0.001113641 0.001464130 -0.000292016 12 1 -0.001621710 -0.001967793 0.000111263 13 6 -0.001744425 0.003538966 0.000517314 14 1 -0.001384975 -0.001000949 -0.000089964 15 1 -0.001623213 -0.000190070 -0.000590236 16 6 -0.001233135 -0.004275785 0.001162280 17 1 0.000861827 0.000471162 -0.002884021 18 1 0.000892516 -0.000170164 0.000989550 19 6 0.000781488 0.000324580 0.002722856 20 6 -0.000508134 0.000485914 -0.000839221 21 8 0.000719982 0.000021968 0.000624335 22 8 0.000272535 0.000469521 -0.000432079 23 8 -0.000113103 -0.000723435 -0.000226665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009253688 RMS 0.002200889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004812405 RMS 0.000985141 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.55D-02 DEPred=-1.27D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.60D+00 DXNew= 2.4000D+00 4.7888D+00 Trust test= 1.22D+00 RLast= 1.60D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00394 0.00498 0.00538 0.00655 0.00707 Eigenvalues --- 0.01129 0.01218 0.01445 0.02083 0.02871 Eigenvalues --- 0.03068 0.03524 0.04238 0.04502 0.04779 Eigenvalues --- 0.04904 0.05004 0.05110 0.05273 0.05603 Eigenvalues --- 0.06019 0.06531 0.07560 0.07811 0.07878 Eigenvalues --- 0.08032 0.08802 0.09154 0.09406 0.10667 Eigenvalues --- 0.12643 0.15614 0.15956 0.16219 0.19199 Eigenvalues --- 0.22545 0.24410 0.24680 0.24858 0.25047 Eigenvalues --- 0.25826 0.26407 0.27017 0.27952 0.28370 Eigenvalues --- 0.29325 0.29511 0.30397 0.34768 0.36927 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37240 0.37380 0.37468 0.38366 Eigenvalues --- 0.43778 0.80262 0.82107 RFO step: Lambda=-1.98496521D-03 EMin= 3.93708085D-03 Quartic linear search produced a step of 0.18823. Iteration 1 RMS(Cart)= 0.04584556 RMS(Int)= 0.00166571 Iteration 2 RMS(Cart)= 0.00132685 RMS(Int)= 0.00126920 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00126920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86612 -0.00102 -0.00324 0.00130 -0.00134 2.86478 R2 2.52577 0.00251 -0.00390 0.00778 0.00537 2.53114 R3 2.04857 0.00170 -0.00174 0.00512 0.00338 2.05196 R4 2.94046 0.00277 0.00063 0.00612 0.00644 2.94689 R5 2.06153 0.00125 -0.00086 0.00358 0.00272 2.06425 R6 2.94827 -0.00096 -0.00054 -0.00579 -0.00673 2.94155 R7 2.86739 -0.00010 -0.00082 -0.00413 -0.00431 2.86307 R8 2.92186 0.00481 0.00168 0.01407 0.01555 2.93741 R9 2.06142 0.00092 -0.00029 0.00218 0.00189 2.06331 R10 2.95395 -0.00120 -0.00111 -0.00870 -0.00990 2.94406 R11 2.04905 0.00151 -0.00173 0.00480 0.00308 2.05212 R12 2.06838 -0.00007 0.00074 -0.00095 -0.00021 2.06817 R13 2.89053 0.00417 -0.00073 0.01683 0.01456 2.90509 R14 2.86627 0.00080 0.00047 0.00323 0.00372 2.86999 R15 2.07543 -0.00086 0.00033 -0.00342 -0.00309 2.07234 R16 2.87878 0.00043 -0.00023 -0.00069 -0.00133 2.87745 R17 2.07412 -0.00170 0.00135 -0.00106 0.00029 2.07441 R18 2.06605 0.00062 0.00036 0.00081 0.00117 2.06722 R19 2.92557 0.00397 -0.00280 0.01266 0.00914 2.93471 R20 2.07218 -0.00004 0.00020 -0.00087 -0.00067 2.07151 R21 2.06796 0.00030 0.00016 0.00004 0.00021 2.06817 R22 2.63418 0.00092 -0.00092 0.00262 0.00246 2.63664 R23 2.26224 0.00045 -0.00168 0.00471 0.00303 2.26527 R24 2.62764 0.00127 -0.00206 0.00622 0.00467 2.63231 R25 2.26312 0.00041 -0.00167 0.00403 0.00236 2.26548 A1 1.99110 0.00030 0.00070 0.00517 0.00463 1.99574 A2 2.11159 0.00096 0.00141 0.00667 0.00091 2.11251 A3 2.17952 -0.00127 0.01543 -0.01284 -0.00460 2.17492 A4 1.85213 -0.00083 0.00474 -0.00290 0.00238 1.85451 A5 1.99225 -0.00009 0.00140 -0.01371 -0.01273 1.97951 A6 1.85647 -0.00057 0.01513 0.00682 0.02287 1.87934 A7 1.90519 -0.00011 0.00240 0.00743 0.00958 1.91478 A8 1.92409 0.00160 -0.01631 -0.00477 -0.02198 1.90211 A9 1.93158 0.00006 -0.00688 0.00654 -0.00084 1.93074 A10 1.88659 -0.00113 -0.00390 -0.01213 -0.01629 1.87029 A11 1.96045 0.00100 -0.00167 0.00942 0.00730 1.96775 A12 1.88427 -0.00090 0.00565 -0.00615 0.00036 1.88463 A13 1.93787 -0.00089 0.00413 -0.01400 -0.00941 1.92846 A14 1.85241 0.00218 0.00168 0.02377 0.02509 1.87750 A15 1.93788 -0.00022 -0.00570 -0.00025 -0.00612 1.93176 A16 2.00465 0.00040 -0.00129 -0.00311 -0.00533 1.99932 A17 2.17798 -0.00169 0.01566 -0.01075 -0.00202 2.17596 A18 2.09960 0.00129 0.00220 0.01298 0.00827 2.10788 A19 1.87626 0.00008 0.00901 0.00758 0.01670 1.89296 A20 1.91231 0.00023 -0.00007 0.00054 -0.00088 1.91142 A21 2.00290 -0.00030 -0.00916 -0.01607 -0.02389 1.97901 A22 1.96042 0.00039 -0.00034 0.00637 0.00664 1.96705 A23 1.88426 0.00003 0.00012 0.00016 0.00040 1.88466 A24 1.82951 -0.00042 0.00012 0.00131 0.00025 1.82976 A25 1.92675 -0.00125 -0.00097 -0.00277 -0.00450 1.92225 A26 1.93594 0.00002 -0.00310 -0.00990 -0.01282 1.92312 A27 1.99198 0.00022 -0.00252 -0.01061 -0.01192 1.98005 A28 1.94110 0.00107 0.00370 0.01087 0.01513 1.95623 A29 1.82040 -0.00023 0.00287 0.00015 0.00169 1.82208 A30 1.84366 0.00027 0.00068 0.01399 0.01444 1.85810 A31 1.90621 -0.00048 0.00520 -0.00767 -0.00236 1.90385 A32 1.92207 -0.00025 -0.00619 -0.00781 -0.01383 1.90824 A33 1.90670 0.00005 0.00045 0.00280 0.00250 1.90920 A34 1.84986 0.00029 -0.00093 0.00763 0.00664 1.85650 A35 1.94433 -0.00014 0.00474 -0.00154 0.00299 1.94732 A36 1.93404 0.00052 -0.00303 0.00628 0.00366 1.93770 A37 1.91651 0.00020 -0.00056 -0.00071 -0.00257 1.91394 A38 1.95278 -0.00113 -0.00544 -0.02415 -0.02933 1.92345 A39 1.86596 0.00028 0.00484 0.01534 0.02043 1.88639 A40 1.95343 0.00030 0.00099 -0.00661 -0.00604 1.94739 A41 1.92125 -0.00003 0.00222 0.00966 0.01230 1.93356 A42 1.85078 0.00040 -0.00166 0.00837 0.00679 1.85758 A43 1.91176 0.00012 0.00162 -0.00103 -0.00053 1.91123 A44 2.25573 -0.00075 -0.00077 -0.00308 -0.00354 2.25219 A45 2.11561 0.00063 -0.00083 0.00455 0.00403 2.11964 A46 1.91258 0.00007 0.00179 0.00154 0.00140 1.91398 A47 2.25062 0.00017 -0.00175 -0.00375 -0.00506 2.24556 A48 2.11994 -0.00024 -0.00005 0.00267 0.00303 2.12297 A49 1.94312 0.00051 0.00058 0.00399 0.00380 1.94692 D1 -1.01571 -0.00120 0.00144 -0.01212 -0.01098 -1.02668 D2 -3.11467 -0.00044 -0.00544 -0.01122 -0.01694 -3.13161 D3 1.03336 -0.00004 -0.00802 -0.01572 -0.02410 1.00926 D4 2.17107 -0.00114 -0.07512 0.01141 -0.06287 2.10820 D5 0.07210 -0.00038 -0.08200 0.01231 -0.06884 0.00327 D6 -2.06305 0.00002 -0.08458 0.00781 -0.07599 -2.13904 D7 -0.01051 0.00015 -0.00066 0.01436 0.01356 0.00305 D8 -3.10508 0.00007 -0.07503 0.03564 -0.04166 3.13645 D9 3.08387 0.00016 0.07516 -0.00963 0.06776 -3.13155 D10 -0.01070 0.00008 0.00079 0.01165 0.01254 0.00185 D11 -1.10269 -0.00029 -0.01786 -0.03738 -0.05498 -1.15767 D12 1.03234 0.00037 -0.01294 -0.02459 -0.03683 0.99551 D13 3.08441 -0.00020 -0.01898 -0.03285 -0.05211 3.03230 D14 1.05192 -0.00097 -0.01215 -0.05138 -0.06336 0.98855 D15 -3.09624 -0.00031 -0.00723 -0.03859 -0.04521 -3.14145 D16 -1.04417 -0.00088 -0.01327 -0.04686 -0.06050 -1.10466 D17 -3.10607 0.00005 -0.03073 -0.04148 -0.07222 3.10489 D18 -0.97105 0.00071 -0.02582 -0.02870 -0.05407 -1.02512 D19 1.08103 0.00014 -0.03186 -0.03696 -0.06935 1.01167 D20 -1.00997 0.00023 0.02014 0.02259 0.04244 -0.96753 D21 3.09304 0.00051 0.02331 0.04906 0.07230 -3.11785 D22 1.07398 0.00047 0.02524 0.04274 0.06803 1.14201 D23 0.99067 -0.00027 0.02685 0.02053 0.04642 1.03708 D24 -1.18951 0.00001 0.03002 0.04699 0.07627 -1.11324 D25 3.07461 -0.00003 0.03195 0.04067 0.07201 -3.13657 D26 3.10015 0.00069 0.01260 0.03098 0.04351 -3.13953 D27 0.91997 0.00097 0.01576 0.05744 0.07336 0.99333 D28 -1.09909 0.00093 0.01770 0.05112 0.06910 -1.03000 D29 0.99605 0.00114 0.00614 0.00523 0.01141 1.00745 D30 -2.19027 0.00113 0.08059 -0.01568 0.06398 -2.12629 D31 3.14004 -0.00013 0.00751 -0.01478 -0.00703 3.13300 D32 -0.04628 -0.00014 0.08196 -0.03570 0.04554 -0.00074 D33 -1.00077 -0.00038 0.00322 -0.01327 -0.00976 -1.01053 D34 2.09610 -0.00039 0.07767 -0.03418 0.04281 2.13891 D35 -0.88492 -0.00082 -0.01598 -0.03655 -0.05332 -0.93824 D36 1.27482 -0.00031 -0.01411 -0.03155 -0.04612 1.22870 D37 -2.92846 0.00021 -0.01733 -0.02795 -0.04479 -2.97325 D38 -3.04261 -0.00072 -0.01397 -0.03103 -0.04564 -3.08824 D39 -0.88287 -0.00022 -0.01210 -0.02604 -0.03844 -0.92131 D40 1.19704 0.00030 -0.01532 -0.02243 -0.03711 1.15993 D41 1.13284 -0.00131 -0.01043 -0.03754 -0.04836 1.08448 D42 -2.99060 -0.00080 -0.00856 -0.03254 -0.04117 -3.03177 D43 -0.91070 -0.00028 -0.01178 -0.02894 -0.03984 -0.95054 D44 3.04945 -0.00026 0.01841 0.01429 0.03286 3.08231 D45 -1.20909 -0.00033 0.01690 0.01464 0.03174 -1.17734 D46 0.91885 0.00019 0.00926 0.01926 0.02909 0.94794 D47 1.03012 0.00039 0.01944 0.01937 0.03894 1.06906 D48 3.05477 0.00032 0.01793 0.01972 0.03782 3.09259 D49 -1.10048 0.00084 0.01029 0.02434 0.03517 -1.06531 D50 -1.07762 0.00024 0.01657 0.02174 0.03828 -1.03934 D51 0.94703 0.00017 0.01506 0.02209 0.03716 0.98420 D52 3.07497 0.00069 0.00743 0.02671 0.03451 3.10948 D53 -0.09570 0.00055 0.01933 0.03973 0.05914 -0.03656 D54 -2.25246 0.00066 0.02138 0.04676 0.06822 -2.18423 D55 2.05137 -0.00001 0.01755 0.02559 0.04348 2.09485 D56 1.98830 0.00106 0.03030 0.05368 0.08395 2.07225 D57 -0.16846 0.00117 0.03235 0.06071 0.09303 -0.07543 D58 -2.14782 0.00050 0.02852 0.03954 0.06829 -2.07952 D59 -2.25343 0.00104 0.03035 0.05788 0.08796 -2.16547 D60 1.87300 0.00115 0.03240 0.06491 0.09704 1.97004 D61 -0.10636 0.00048 0.02856 0.04374 0.07230 -0.03406 D62 -2.02691 -0.00036 -0.01284 -0.02431 -0.03614 -2.06306 D63 1.10091 0.00010 -0.01939 0.01281 -0.00574 1.09516 D64 2.16462 -0.00030 -0.01864 -0.02381 -0.04243 2.12219 D65 -0.99075 0.00016 -0.02519 0.01331 -0.01203 -1.00278 D66 0.07159 -0.00054 -0.01837 -0.03198 -0.05047 0.02111 D67 -3.08378 -0.00008 -0.02492 0.00514 -0.02007 -3.10385 D68 2.21538 -0.00190 -0.03114 -0.05288 -0.08501 2.13037 D69 -0.93647 -0.00117 -0.03309 -0.00114 -0.03503 -0.97150 D70 0.11141 -0.00032 -0.03049 -0.04362 -0.07401 0.03740 D71 -3.04044 0.00041 -0.03243 0.00812 -0.02403 -3.06447 D72 -1.93643 -0.00154 -0.03615 -0.06195 -0.09829 -2.03472 D73 1.19490 -0.00082 -0.03810 -0.01020 -0.04831 1.14659 D74 0.05501 -0.00041 -0.02020 -0.02165 -0.04186 0.01315 D75 2.23482 -0.00151 -0.02700 -0.05823 -0.08552 2.14930 D76 -1.99475 -0.00085 -0.02704 -0.04569 -0.07286 -2.06760 D77 -2.05248 0.00026 -0.02978 -0.01294 -0.04249 -2.09498 D78 0.12732 -0.00084 -0.03657 -0.04952 -0.08615 0.04117 D79 2.18094 -0.00018 -0.03661 -0.03698 -0.07349 2.10745 D80 2.17572 -0.00035 -0.02973 -0.02552 -0.05512 2.12060 D81 -1.92766 -0.00145 -0.03653 -0.06210 -0.09878 -2.02644 D82 0.12596 -0.00079 -0.03657 -0.04956 -0.08611 0.03984 D83 -0.00180 0.00032 -0.00098 0.00478 0.00423 0.00243 D84 -3.13092 -0.00008 0.00495 -0.02876 -0.02338 3.12889 D85 -0.07087 -0.00007 0.02044 0.02484 0.04510 -0.02578 D86 3.08008 -0.00073 0.02221 -0.02230 -0.00069 3.07939 Item Value Threshold Converged? Maximum Force 0.004812 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.257586 0.001800 NO RMS Displacement 0.045818 0.001200 NO Predicted change in Energy=-1.476251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088220 0.570735 -0.468108 2 6 0 -0.603647 0.457082 -0.182968 3 6 0 -1.497758 2.890928 -0.258206 4 6 0 -2.548860 1.827931 -0.504518 5 1 0 -2.696378 -0.313962 -0.630964 6 1 0 -3.581410 2.102154 -0.699205 7 6 0 0.120056 1.249996 -1.314055 8 1 0 -0.047016 0.730614 -2.262791 9 6 0 -0.391347 2.699623 -1.333123 10 1 0 -0.768869 2.990675 -2.320731 11 1 0 -1.903117 3.903763 -0.302942 12 1 0 -0.242396 -0.573679 -0.166525 13 6 0 -0.853693 2.617028 1.133663 14 1 0 -0.046578 3.341203 1.304392 15 1 0 -1.596441 2.792747 1.917321 16 6 0 -0.329341 1.156001 1.180582 17 1 0 0.740522 1.119038 1.416525 18 1 0 -0.838864 0.585467 1.963299 19 6 0 1.619244 1.369228 -1.102450 20 6 0 0.851148 3.542794 -1.080488 21 8 0 1.966664 2.714825 -0.978396 22 8 0 0.934039 4.730117 -0.936926 23 8 0 2.446268 0.502809 -1.054426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515975 0.000000 3 C 2.403331 2.593974 0.000000 4 C 1.339424 2.401349 1.515074 0.000000 5 H 1.085848 2.274804 3.441941 2.150688 0.000000 6 H 2.151341 3.440906 2.271178 1.085938 2.574016 7 C 2.460387 1.559428 2.534718 2.848240 3.293156 8 H 2.722676 2.170328 3.284809 3.248823 3.282243 9 C 2.856536 2.529213 1.554409 2.470080 3.858483 10 H 3.320996 3.319099 2.189803 2.796243 4.182252 11 H 3.342247 3.685461 1.091857 2.183276 4.304192 12 H 2.192647 1.092355 3.686168 3.346901 2.511012 13 C 2.876985 2.541930 1.557928 2.485941 3.885885 14 H 3.871117 3.292525 2.179537 3.438541 4.911952 15 H 3.296885 3.294266 2.179976 2.775477 4.165965 16 C 2.480801 1.556600 2.538756 2.866587 3.323456 17 H 3.443001 2.191655 3.309715 3.874657 4.249468 18 H 2.733651 2.162932 3.268696 3.249296 3.315047 19 C 3.845162 2.572683 3.569876 4.235684 4.656180 20 C 4.224693 3.527547 2.572631 3.851305 5.259427 21 O 4.615150 3.512351 3.542867 4.626133 5.571196 22 O 5.162780 4.603451 3.123605 4.554146 6.222240 23 O 4.572742 3.172304 4.678933 5.197081 5.224294 6 7 8 9 10 6 H 0.000000 7 C 3.847735 0.000000 8 H 4.100959 1.094427 0.000000 9 C 3.306860 1.537308 2.204505 0.000000 10 H 3.365888 2.198533 2.373247 1.096633 0.000000 11 H 2.493889 3.486841 4.165933 2.190131 2.488317 12 H 4.311942 2.184945 2.476628 3.478166 4.197903 13 C 3.326401 2.967876 3.968021 2.511099 3.475578 14 H 4.247902 3.355172 4.420404 2.736234 3.712962 15 H 3.356073 3.970923 4.911868 3.467897 4.322630 16 C 3.873598 2.536535 3.481018 2.950479 3.977236 17 H 4.911407 2.803247 3.782652 3.367482 4.443913 18 H 4.112277 3.478819 4.302085 3.941615 4.913536 19 C 5.267503 1.518736 2.128530 2.421907 3.133110 20 C 4.676365 2.417844 3.180078 1.522680 2.113644 21 O 5.588778 2.380831 3.105104 2.384592 3.059591 22 O 5.229912 3.593889 4.326247 2.456934 2.800084 23 O 6.246358 2.457023 2.780020 3.599406 4.257947 11 12 13 14 15 11 H 0.000000 12 H 4.777456 0.000000 13 C 2.195635 3.499254 0.000000 14 H 2.519272 4.186674 1.097730 0.000000 15 H 2.501594 4.184337 1.093925 1.754583 0.000000 16 C 3.496828 2.194094 1.552980 2.206896 2.197103 17 H 4.207147 2.517432 2.205789 2.360109 2.917789 18 H 4.156870 2.497107 2.194483 2.942100 2.334121 19 C 4.412494 2.848955 3.559863 3.529382 4.635305 20 C 2.884589 4.356204 2.943805 2.556208 3.942096 21 O 4.104269 4.043926 3.524879 3.107509 4.592055 22 O 3.022292 5.487054 3.456656 2.813218 4.278254 23 O 5.572106 3.029210 4.488585 4.453626 5.515305 16 17 18 19 20 16 C 0.000000 17 H 1.096194 0.000000 18 H 1.094426 1.754458 0.000000 19 C 3.009100 2.679548 4.006918 0.000000 20 C 3.493246 3.481652 4.567993 2.305394 0.000000 21 O 3.516072 3.128195 4.588979 1.395250 1.392958 22 O 4.342151 4.314635 5.360281 3.434018 1.198840 23 O 3.622972 3.065111 4.461569 1.198731 3.433161 21 22 23 21 O 0.000000 22 O 2.264826 0.000000 23 O 2.264688 4.491189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.316297 -0.769913 -0.642413 2 6 0 -1.075080 -1.319831 0.032235 3 6 0 -1.160290 1.268824 -0.110249 4 6 0 -2.359906 0.566921 -0.713327 5 1 0 -3.083227 -1.433514 -1.030381 6 1 0 -3.167312 1.135607 -1.164938 7 6 0 0.139220 -0.796973 -0.794753 8 1 0 0.105480 -1.255783 -1.787792 9 6 0 0.100437 0.738884 -0.849111 10 1 0 0.121952 1.115663 -1.878760 11 1 0 -1.222313 2.355879 -0.191593 12 1 0 -1.050501 -2.411149 0.072993 13 6 0 -1.048587 0.834187 1.381647 14 1 0 -0.149041 1.285079 1.820422 15 1 0 -1.898816 1.235939 1.940554 16 6 0 -1.009239 -0.716031 1.465445 17 1 0 -0.110322 -1.069031 1.984078 18 1 0 -1.863868 -1.096059 2.033738 19 6 0 1.482648 -1.130208 -0.169682 20 6 0 1.408907 1.173764 -0.203092 21 8 0 2.156962 0.050696 0.142546 22 8 0 1.789958 2.283388 0.043385 23 8 0 1.971465 -2.204131 0.041755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699216 0.9096608 0.6740007 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.7663504713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.019072 -0.003434 0.010631 Ang= -2.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755283081 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0091 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 0.001046886 0.000395214 -0.000322709 2 6 -0.000143444 0.001095062 0.001699150 3 6 -0.000524217 -0.000488962 0.004134420 4 6 0.001364142 -0.000017565 -0.001338492 5 1 -0.001083898 0.000071748 0.000528045 6 1 -0.000743174 -0.001026260 0.000373569 7 6 -0.000850251 -0.002026414 0.000052431 8 1 0.001060702 0.000202681 -0.000172106 9 6 0.002433213 0.002289252 -0.006320549 10 1 -0.001712422 -0.000699928 0.001144503 11 1 0.000654978 0.000688879 -0.000610943 12 1 -0.000529147 -0.000460206 -0.000350689 13 6 -0.000030256 0.001969375 0.000100109 14 1 -0.000752854 -0.001333474 0.000622879 15 1 -0.000537855 -0.000366831 -0.000349980 16 6 -0.000868245 -0.001887655 0.000398352 17 1 0.000241861 0.000293282 -0.000545970 18 1 0.000336620 0.000376268 0.000344736 19 6 0.001607189 0.000522973 -0.003461961 20 6 -0.001345345 0.000035268 0.004656035 21 8 0.001106734 0.000298580 0.000303449 22 8 0.001193225 -0.002004290 -0.002288050 23 8 -0.001924443 0.002073002 0.001403771 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320549 RMS 0.001553561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002763876 RMS 0.000649481 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.55D-03 DEPred=-1.48D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 4.0363D+00 1.5587D+00 Trust test= 1.05D+00 RLast= 5.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00293 0.00439 0.00503 0.00702 0.00981 Eigenvalues --- 0.01187 0.01238 0.01460 0.02109 0.02906 Eigenvalues --- 0.03091 0.03578 0.04284 0.04484 0.04736 Eigenvalues --- 0.04952 0.05011 0.05115 0.05267 0.05594 Eigenvalues --- 0.05832 0.06557 0.07538 0.07862 0.07942 Eigenvalues --- 0.08049 0.08831 0.09074 0.09467 0.10647 Eigenvalues --- 0.12521 0.15385 0.15991 0.16024 0.19189 Eigenvalues --- 0.22388 0.23955 0.24591 0.24801 0.25042 Eigenvalues --- 0.25902 0.26255 0.27040 0.27958 0.28254 Eigenvalues --- 0.28941 0.29378 0.30476 0.35069 0.36943 Eigenvalues --- 0.37142 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37240 0.37268 0.37471 0.38348 Eigenvalues --- 0.44275 0.80279 0.82743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.48960291D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19186 -0.19186 Iteration 1 RMS(Cart)= 0.05841237 RMS(Int)= 0.00595875 Iteration 2 RMS(Cart)= 0.00540614 RMS(Int)= 0.00116512 Iteration 3 RMS(Cart)= 0.00005388 RMS(Int)= 0.00116336 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00116336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86478 -0.00052 -0.00026 -0.00120 -0.00151 2.86327 R2 2.53114 -0.00093 0.00103 0.00218 0.00285 2.53399 R3 2.05196 0.00047 0.00065 0.00417 0.00482 2.05678 R4 2.94689 0.00184 0.00123 0.01015 0.01155 2.95844 R5 2.06425 0.00025 0.00052 0.00310 0.00362 2.06788 R6 2.94155 -0.00014 -0.00129 -0.00615 -0.00738 2.93417 R7 2.86307 0.00024 -0.00083 -0.00252 -0.00359 2.85948 R8 2.93741 0.00250 0.00298 0.01670 0.01966 2.95707 R9 2.06331 0.00042 0.00036 0.00284 0.00321 2.06652 R10 2.94406 -0.00012 -0.00190 -0.00744 -0.00931 2.93475 R11 2.05212 0.00038 0.00059 0.00377 0.00436 2.05648 R12 2.06817 -0.00011 -0.00004 -0.00050 -0.00054 2.06763 R13 2.90509 0.00063 0.00279 0.01388 0.01669 2.92178 R14 2.86999 0.00037 0.00071 0.00364 0.00471 2.87470 R15 2.07234 -0.00063 -0.00059 -0.00372 -0.00432 2.06802 R16 2.87745 0.00019 -0.00026 -0.00277 -0.00348 2.87396 R17 2.07441 -0.00133 0.00006 0.00064 0.00070 2.07510 R18 2.06722 0.00005 0.00022 0.00099 0.00122 2.06844 R19 2.93471 0.00065 0.00175 0.00966 0.01156 2.94626 R20 2.07151 0.00010 -0.00013 0.00011 -0.00002 2.07149 R21 2.06817 -0.00010 0.00004 -0.00007 -0.00003 2.06813 R22 2.63664 -0.00085 0.00047 -0.00272 -0.00184 2.63480 R23 2.26527 -0.00276 0.00058 -0.00253 -0.00195 2.26333 R24 2.63231 -0.00060 0.00090 0.00066 0.00148 2.63379 R25 2.26548 -0.00218 0.00045 -0.00276 -0.00231 2.26317 A1 1.99574 0.00018 0.00089 0.00365 0.00436 2.00010 A2 2.11251 0.00079 0.00018 0.00787 0.00786 2.12037 A3 2.17492 -0.00096 -0.00088 -0.01161 -0.01265 2.16227 A4 1.85451 -0.00037 0.00046 0.00166 0.00242 1.85693 A5 1.97951 0.00005 -0.00244 -0.01403 -0.01677 1.96275 A6 1.87934 -0.00057 0.00439 0.01216 0.01673 1.89607 A7 1.91478 -0.00023 0.00184 0.00533 0.00730 1.92208 A8 1.90211 0.00127 -0.00422 -0.01034 -0.01506 1.88705 A9 1.93074 -0.00011 -0.00016 0.00495 0.00508 1.93582 A10 1.87029 -0.00079 -0.00313 -0.01574 -0.01885 1.85144 A11 1.96775 0.00064 0.00140 0.01191 0.01292 1.98067 A12 1.88463 -0.00062 0.00007 -0.00151 -0.00126 1.88336 A13 1.92846 -0.00062 -0.00181 -0.01671 -0.01837 1.91010 A14 1.87750 0.00145 0.00481 0.02414 0.02871 1.90621 A15 1.93176 -0.00004 -0.00117 -0.00142 -0.00230 1.92946 A16 1.99932 0.00033 -0.00102 -0.00320 -0.00449 1.99483 A17 2.17596 -0.00133 -0.00039 -0.01130 -0.01168 2.16427 A18 2.10788 0.00099 0.00159 0.01459 0.01618 2.12406 A19 1.89296 -0.00003 0.00320 0.01574 0.01927 1.91223 A20 1.91142 -0.00018 -0.00017 -0.00044 -0.00120 1.91022 A21 1.97901 0.00102 -0.00458 -0.00770 -0.01292 1.96609 A22 1.96705 0.00039 0.00127 0.00689 0.00780 1.97485 A23 1.88466 -0.00035 0.00008 -0.01100 -0.01111 1.87355 A24 1.82976 -0.00085 0.00005 -0.00439 -0.00321 1.82655 A25 1.92225 -0.00048 -0.00086 -0.00663 -0.00807 1.91418 A26 1.92312 -0.00041 -0.00246 -0.01679 -0.01876 1.90435 A27 1.98005 0.00020 -0.00229 -0.01892 -0.02139 1.95867 A28 1.95623 0.00042 0.00290 0.01267 0.01530 1.97153 A29 1.82208 -0.00035 0.00032 -0.00176 -0.00117 1.82091 A30 1.85810 0.00067 0.00277 0.03369 0.03594 1.89404 A31 1.90385 0.00058 -0.00045 0.00587 0.00559 1.90945 A32 1.90824 -0.00012 -0.00265 -0.01558 -0.01803 1.89021 A33 1.90920 -0.00018 0.00048 0.00319 0.00308 1.91228 A34 1.85650 0.00007 0.00127 0.00761 0.00881 1.86531 A35 1.94732 -0.00052 0.00057 -0.00238 -0.00172 1.94560 A36 1.93770 0.00020 0.00070 0.00104 0.00193 1.93963 A37 1.91394 0.00008 -0.00049 -0.00408 -0.00544 1.90850 A38 1.92345 0.00000 -0.00563 -0.02202 -0.02764 1.89581 A39 1.88639 0.00015 0.00392 0.02064 0.02471 1.91110 A40 1.94739 -0.00022 -0.00116 -0.00695 -0.00857 1.93883 A41 1.93356 -0.00009 0.00236 0.00772 0.01023 1.94378 A42 1.85758 0.00009 0.00130 0.00571 0.00723 1.86480 A43 1.91123 0.00118 -0.00010 0.00399 0.00036 1.91159 A44 2.25219 -0.00031 -0.00068 -0.00150 -0.00977 2.24242 A45 2.11964 -0.00086 0.00077 0.00058 -0.00647 2.11317 A46 1.91398 0.00086 0.00027 0.00454 0.00199 1.91597 A47 2.24556 0.00081 -0.00097 0.00175 -0.00437 2.24119 A48 2.12297 -0.00162 0.00058 -0.00002 -0.00459 2.11838 A49 1.94692 -0.00088 0.00073 -0.00149 0.00278 1.94970 D1 -1.02668 -0.00054 -0.00211 0.00764 0.00575 -1.02094 D2 -3.13161 -0.00004 -0.00325 0.00825 0.00501 -3.12660 D3 1.00926 0.00047 -0.00462 0.00242 -0.00230 1.00697 D4 2.10820 -0.00028 -0.01206 -0.00654 -0.01860 2.08960 D5 0.00327 0.00023 -0.01321 -0.00593 -0.01933 -0.01607 D6 -2.13904 0.00074 -0.01458 -0.01176 -0.02665 -2.16569 D7 0.00305 -0.00023 0.00260 -0.01621 -0.01373 -0.01067 D8 3.13645 0.00023 -0.00799 -0.00408 -0.01216 3.12429 D9 -3.13155 -0.00051 0.01300 -0.00154 0.01119 -3.12036 D10 0.00185 -0.00006 0.00241 0.01059 0.01276 0.01461 D11 -1.15767 -0.00011 -0.01055 -0.03801 -0.04851 -1.20618 D12 0.99551 0.00024 -0.00707 -0.01963 -0.02688 0.96863 D13 3.03230 -0.00030 -0.01000 -0.03014 -0.03947 2.99283 D14 0.98855 -0.00041 -0.01216 -0.05088 -0.06310 0.92546 D15 -3.14145 -0.00005 -0.00867 -0.03250 -0.04147 3.10027 D16 -1.10466 -0.00060 -0.01161 -0.04301 -0.05405 -1.15872 D17 3.10489 0.00012 -0.01386 -0.04798 -0.06184 3.04305 D18 -1.02512 0.00047 -0.01037 -0.02960 -0.04021 -1.06532 D19 1.01167 -0.00008 -0.01331 -0.04011 -0.05280 0.95888 D20 -0.96753 -0.00022 0.00814 0.03523 0.04328 -0.92425 D21 -3.11785 0.00000 0.01387 0.06144 0.07512 -3.04273 D22 1.14201 -0.00019 0.01305 0.05482 0.06791 1.20992 D23 1.03708 -0.00030 0.00891 0.03831 0.04707 1.08415 D24 -1.11324 -0.00008 0.01463 0.06451 0.07891 -1.03433 D25 -3.13657 -0.00027 0.01382 0.05789 0.07171 -3.06486 D26 -3.13953 0.00017 0.00835 0.04135 0.04956 -3.08997 D27 0.99333 0.00039 0.01407 0.06755 0.08141 1.07474 D28 -1.03000 0.00020 0.01326 0.06093 0.07420 -0.95580 D29 1.00745 0.00080 0.00219 0.02806 0.03004 1.03750 D30 -2.12629 0.00037 0.01227 0.01658 0.02865 -2.09764 D31 3.13300 -0.00012 -0.00135 0.00381 0.00224 3.13524 D32 -0.00074 -0.00055 0.00874 -0.00768 0.00085 0.00011 D33 -1.01053 -0.00019 -0.00187 0.00872 0.00692 -1.00360 D34 2.13891 -0.00061 0.00821 -0.00276 0.00553 2.14444 D35 -0.93824 -0.00028 -0.01023 -0.03370 -0.04369 -0.98193 D36 1.22870 -0.00036 -0.00885 -0.03381 -0.04263 1.18607 D37 -2.97325 0.00034 -0.00859 -0.01518 -0.02401 -2.99726 D38 -3.08824 -0.00018 -0.00876 -0.02790 -0.03673 -3.12498 D39 -0.92131 -0.00026 -0.00738 -0.02802 -0.03567 -0.95698 D40 1.15993 0.00044 -0.00712 -0.00938 -0.01705 1.14288 D41 1.08448 -0.00067 -0.00928 -0.03135 -0.04069 1.04379 D42 -3.03177 -0.00075 -0.00790 -0.03147 -0.03963 -3.07140 D43 -0.95054 -0.00005 -0.00764 -0.01284 -0.02101 -0.97155 D44 3.08231 -0.00040 0.00630 0.03132 0.03766 3.11997 D45 -1.17734 -0.00007 0.00609 0.03505 0.04124 -1.13611 D46 0.94794 -0.00001 0.00558 0.02851 0.03424 0.98218 D47 1.06906 0.00009 0.00747 0.03814 0.04567 1.11473 D48 3.09259 0.00042 0.00726 0.04187 0.04925 -3.14135 D49 -1.06531 0.00048 0.00675 0.03533 0.04225 -1.02306 D50 -1.03934 -0.00004 0.00734 0.04425 0.05145 -0.98788 D51 0.98420 0.00029 0.00713 0.04798 0.05503 1.03923 D52 3.10948 0.00035 0.00662 0.04144 0.04803 -3.12567 D53 -0.03656 0.00023 0.01135 0.03027 0.04148 0.00492 D54 -2.18423 0.00080 0.01309 0.04778 0.06082 -2.12342 D55 2.09485 0.00001 0.00834 0.00315 0.01129 2.10615 D56 2.07225 0.00033 0.01611 0.05452 0.07054 2.14279 D57 -0.07543 0.00091 0.01785 0.07203 0.08989 0.01446 D58 -2.07952 0.00011 0.01310 0.02740 0.04036 -2.03916 D59 -2.16547 -0.00040 0.01688 0.04221 0.05925 -2.10623 D60 1.97004 0.00018 0.01862 0.05971 0.07859 2.04863 D61 -0.03406 -0.00062 0.01387 0.01509 0.02906 -0.00500 D62 -2.06306 0.00067 -0.00693 0.00500 -0.00206 -2.06511 D63 1.09516 -0.00042 -0.00110 -0.21068 -0.21126 0.88390 D64 2.12219 0.00030 -0.00814 -0.00237 -0.01060 2.11158 D65 -1.00278 -0.00079 -0.00231 -0.21806 -0.21981 -1.22259 D66 0.02111 0.00047 -0.00968 -0.00259 -0.01249 0.00862 D67 -3.10385 -0.00062 -0.00385 -0.21827 -0.22170 2.95763 D68 2.13037 -0.00005 -0.01631 -0.04274 -0.05926 2.07111 D69 -0.97150 -0.00131 -0.00672 -0.22543 -0.23199 -1.20349 D70 0.03740 0.00065 -0.01420 -0.02319 -0.03745 -0.00005 D71 -3.06447 -0.00061 -0.00461 -0.20588 -0.21018 3.00853 D72 -2.03472 0.00003 -0.01886 -0.05208 -0.07152 -2.10625 D73 1.14659 -0.00123 -0.00927 -0.23477 -0.24425 0.90233 D74 0.01315 -0.00007 -0.00803 -0.04346 -0.05151 -0.03836 D75 2.14930 -0.00017 -0.01641 -0.07893 -0.09542 2.05388 D76 -2.06760 -0.00025 -0.01398 -0.07120 -0.08522 -2.15283 D77 -2.09498 -0.00034 -0.00815 -0.05143 -0.05950 -2.15447 D78 0.04117 -0.00043 -0.01653 -0.08690 -0.10340 -0.06223 D79 2.10745 -0.00052 -0.01410 -0.07917 -0.09321 2.01425 D80 2.12060 -0.00021 -0.01058 -0.06013 -0.07073 2.04987 D81 -2.02644 -0.00030 -0.01895 -0.09560 -0.11464 -2.14108 D82 0.03984 -0.00039 -0.01652 -0.08787 -0.10444 -0.06460 D83 0.00243 -0.00008 0.00081 -0.01273 -0.01161 -0.00918 D84 3.12889 0.00091 -0.00449 0.18360 0.17936 -2.97494 D85 -0.02578 -0.00037 0.00865 0.02290 0.03153 0.00576 D86 3.07939 0.00084 -0.00013 0.19048 0.18998 -3.01382 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.471157 0.001800 NO RMS Displacement 0.061589 0.001200 NO Predicted change in Energy=-1.112943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.099178 0.588465 -0.474039 2 6 0 -0.615657 0.451075 -0.198277 3 6 0 -1.484533 2.895231 -0.232150 4 6 0 -2.547546 1.851964 -0.499152 5 1 0 -2.725066 -0.281479 -0.663971 6 1 0 -3.581374 2.127025 -0.698681 7 6 0 0.119252 1.251630 -1.325192 8 1 0 -0.005297 0.735624 -2.281941 9 6 0 -0.402683 2.706847 -1.346938 10 1 0 -0.830104 2.992679 -2.312966 11 1 0 -1.863163 3.920712 -0.261992 12 1 0 -0.284925 -0.592019 -0.200497 13 6 0 -0.851016 2.588100 1.152099 14 1 0 -0.058943 3.319366 1.361125 15 1 0 -1.619515 2.724016 1.919575 16 6 0 -0.298768 1.130118 1.161630 17 1 0 0.786864 1.120583 1.313072 18 1 0 -0.737509 0.542786 1.974206 19 6 0 1.613474 1.382469 -1.071594 20 6 0 0.834975 3.554447 -1.096497 21 8 0 1.948368 2.729953 -0.944566 22 8 0 0.943975 4.745931 -1.149197 23 8 0 2.402372 0.521592 -0.805100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515176 0.000000 3 C 2.399473 2.594223 0.000000 4 C 1.340930 2.405247 1.513173 0.000000 5 H 1.088399 2.281033 3.437569 2.147151 0.000000 6 H 2.148147 3.443064 2.281345 1.088242 2.556435 7 C 2.466918 1.565540 2.543284 2.855618 3.298148 8 H 2.770290 2.189787 3.324709 3.299633 3.324074 9 C 2.850893 2.540332 1.564814 2.459675 3.845776 10 H 3.282141 3.313253 2.183477 2.746044 4.126763 11 H 3.347318 3.687644 1.093555 2.191881 4.308465 12 H 2.181716 1.094273 3.687950 3.343905 2.503104 13 C 2.863700 2.538856 1.553003 2.479262 3.878745 14 H 3.871460 3.311912 2.179614 3.436137 4.916839 15 H 3.243462 3.264857 2.162742 2.733488 4.114603 16 C 2.492043 1.552697 2.542496 2.887258 3.348485 17 H 3.436009 2.167829 3.270525 3.864888 4.267099 18 H 2.801808 2.177829 3.310596 3.332818 3.404375 19 C 3.843345 2.568891 3.548347 4.226370 4.664526 20 C 4.218265 3.541476 2.561597 3.833629 5.251218 21 O 4.603260 3.510621 3.509938 4.602445 5.566726 22 O 5.196263 4.667172 3.188059 4.581302 6.242768 23 O 4.514203 3.079237 4.590257 5.134703 5.191864 6 7 8 9 10 6 H 0.000000 7 C 3.854019 0.000000 8 H 4.151028 1.094141 0.000000 9 C 3.295528 1.546138 2.217626 0.000000 10 H 3.305263 2.215451 2.403240 1.094348 0.000000 11 H 2.521956 3.490610 4.204360 2.187139 2.476883 12 H 4.302088 2.197121 2.484601 3.494382 4.196403 13 C 3.330590 2.977338 3.992435 2.541710 3.488667 14 H 4.251116 3.394640 4.466601 2.797667 3.768336 15 H 3.325741 3.964813 4.920584 3.485841 4.313903 16 C 3.902574 2.524637 3.478496 2.964758 3.977973 17 H 4.913408 2.724576 3.701329 3.317666 4.389474 18 H 4.212090 3.481742 4.322975 3.978098 4.938663 19 C 5.261167 1.521226 2.122208 2.427896 3.178813 20 C 4.658318 2.422298 3.171292 1.520837 2.137257 21 O 5.567947 2.382432 3.095598 2.385347 3.108287 22 O 5.247897 3.594618 4.273966 2.451623 2.752382 23 O 6.196285 2.452771 2.832620 3.596840 4.339219 11 12 13 14 15 11 H 0.000000 12 H 4.781146 0.000000 13 C 2.190879 3.501875 0.000000 14 H 2.500266 4.217660 1.098098 0.000000 15 H 2.500136 4.155951 1.094570 1.761162 0.000000 16 C 3.501635 2.195755 1.559096 2.211361 2.204397 17 H 4.164636 2.524407 2.205032 2.356341 2.954574 18 H 4.204529 2.494383 2.207273 2.923306 2.353441 19 C 4.380084 2.874253 3.531581 3.530817 4.604244 20 C 2.847893 4.387502 2.971965 2.625692 3.976283 21 O 4.051121 4.071453 3.500382 3.113345 4.575274 22 O 3.057473 5.559131 3.629627 3.056575 4.480735 23 O 5.481219 2.971067 4.322686 4.310237 5.333864 16 17 18 19 20 16 C 0.000000 17 H 1.096186 0.000000 18 H 1.094410 1.759166 0.000000 19 C 2.950871 2.537420 3.938158 0.000000 20 C 3.501697 3.425206 4.579523 2.307417 0.000000 21 O 3.470613 3.006009 4.529555 1.394276 1.393743 22 O 4.467487 4.385271 5.499952 3.430325 1.197619 23 O 3.396246 2.730441 4.193310 1.197700 3.426347 21 22 23 21 O 0.000000 22 O 2.261603 0.000000 23 O 2.258855 4.482227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.353219 -0.580838 -0.696033 2 6 0 -1.144476 -1.268828 -0.094894 3 6 0 -1.085848 1.321556 0.033444 4 6 0 -2.320072 0.758372 -0.636786 5 1 0 -3.157546 -1.148024 -1.160759 6 1 0 -3.099497 1.404685 -1.035593 7 6 0 0.102253 -0.734714 -0.876754 8 1 0 0.082648 -1.116060 -1.902101 9 6 0 0.133453 0.809348 -0.802970 10 1 0 0.116558 1.284266 -1.788752 11 1 0 -1.069527 2.414413 0.068912 12 1 0 -1.200833 -2.358685 -0.175312 13 6 0 -1.007959 0.728397 1.466593 14 1 0 -0.106774 1.104699 1.968672 15 1 0 -1.866561 1.095519 2.037652 16 6 0 -1.009457 -0.828715 1.387987 17 1 0 -0.079944 -1.244962 1.793408 18 1 0 -1.829960 -1.256728 1.972207 19 6 0 1.417839 -1.176422 -0.253650 20 6 0 1.462756 1.127564 -0.136159 21 8 0 2.140466 -0.055496 0.152970 22 8 0 1.979778 2.196473 0.020087 23 8 0 1.759734 -2.280157 0.061569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2684390 0.9153378 0.6782308 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.4056969439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999183 -0.029771 -0.002126 0.027263 Ang= -4.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.752715804 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0092 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 -0.001091488 0.001925245 -0.001948660 2 6 -0.000448831 -0.002337127 -0.000994733 3 6 -0.001102782 -0.000980052 -0.002033822 4 6 -0.001036527 -0.002272154 0.000171120 5 1 0.000749591 0.000780017 0.001259035 6 1 0.000966025 -0.000190332 0.000793810 7 6 0.000221391 0.000769253 -0.004880197 8 1 -0.002794040 0.000383577 -0.000492184 9 6 0.000970559 -0.002607743 0.006847208 10 1 0.001446901 0.001110971 0.000589739 11 1 -0.000456598 -0.000608884 -0.000435611 12 1 0.000901774 0.001431939 -0.000202108 13 6 0.001079649 -0.000570467 -0.000326250 14 1 -0.000509097 -0.001237349 0.000944411 15 1 0.000819352 -0.000246293 0.000247354 16 6 0.000576653 0.002224974 -0.000100467 17 1 -0.001060577 -0.000060569 0.002141420 18 1 -0.000474539 0.000594904 -0.000488309 19 6 -0.006510803 0.002952174 0.021979054 20 6 0.002999867 -0.001314757 -0.021327944 21 8 0.001883080 0.000747270 -0.000422876 22 8 -0.000530747 0.000640693 0.008016500 23 8 0.003401188 -0.001135291 -0.009336490 ------------------------------------------------------------------- Cartesian Forces: Max 0.021979054 RMS 0.004362006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005620644 RMS 0.001366999 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 2.57D-03 DEPred=-1.11D-03 R=-2.31D+00 Trust test=-2.31D+00 RLast= 7.66D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76242. Iteration 1 RMS(Cart)= 0.04703172 RMS(Int)= 0.00240547 Iteration 2 RMS(Cart)= 0.00232421 RMS(Int)= 0.00020997 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00020995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 -0.00024 0.00115 0.00000 0.00117 2.86443 R2 2.53399 -0.00283 -0.00217 0.00000 -0.00210 2.53190 R3 2.05678 -0.00127 -0.00367 0.00000 -0.00367 2.05310 R4 2.95844 -0.00072 -0.00881 0.00000 -0.00884 2.94960 R5 2.06788 -0.00109 -0.00276 0.00000 -0.00276 2.06511 R6 2.93417 0.00115 0.00562 0.00000 0.00561 2.93978 R7 2.85948 0.00018 0.00274 0.00000 0.00279 2.86227 R8 2.95707 0.00113 -0.01499 0.00000 -0.01499 2.94208 R9 2.06652 -0.00040 -0.00245 0.00000 -0.00245 2.06407 R10 2.93475 0.00128 0.00710 0.00000 0.00709 2.94184 R11 2.05648 -0.00111 -0.00332 0.00000 -0.00332 2.05316 R12 2.06763 0.00057 0.00041 0.00000 0.00041 2.06804 R13 2.92178 -0.00231 -0.01272 0.00000 -0.01275 2.90903 R14 2.87470 0.00066 -0.00359 0.00000 -0.00366 2.87104 R15 2.06802 -0.00079 0.00329 0.00000 0.00329 2.07131 R16 2.87396 0.00065 0.00266 0.00000 0.00274 2.87670 R17 2.07510 -0.00101 -0.00053 0.00000 -0.00053 2.07457 R18 2.06844 -0.00043 -0.00093 0.00000 -0.00093 2.06751 R19 2.94626 -0.00256 -0.00881 0.00000 -0.00884 2.93743 R20 2.07149 -0.00075 0.00001 0.00000 0.00001 2.07150 R21 2.06813 -0.00049 0.00002 0.00000 0.00002 2.06816 R22 2.63480 -0.00067 0.00140 0.00000 0.00134 2.63614 R23 2.26333 0.00097 0.00149 0.00000 0.00149 2.26481 R24 2.63379 -0.00084 -0.00113 0.00000 -0.00110 2.63269 R25 2.26317 0.00024 0.00176 0.00000 0.00176 2.26493 A1 2.00010 0.00037 -0.00332 0.00000 -0.00330 1.99679 A2 2.12037 -0.00046 -0.00600 0.00000 -0.00598 2.11439 A3 2.16227 0.00011 0.00965 0.00000 0.00966 2.17193 A4 1.85693 -0.00050 -0.00184 0.00000 -0.00190 1.85503 A5 1.96275 0.00033 0.01278 0.00000 0.01283 1.97558 A6 1.89607 -0.00040 -0.01276 0.00000 -0.01279 1.88329 A7 1.92208 -0.00004 -0.00557 0.00000 -0.00559 1.91650 A8 1.88705 0.00068 0.01148 0.00000 0.01156 1.89861 A9 1.93582 -0.00007 -0.00387 0.00000 -0.00392 1.93190 A10 1.85144 0.00061 0.01437 0.00000 0.01436 1.86580 A11 1.98067 -0.00025 -0.00985 0.00000 -0.00978 1.97089 A12 1.88336 -0.00077 0.00096 0.00000 0.00094 1.88430 A13 1.91010 -0.00033 0.01400 0.00000 0.01398 1.92408 A14 1.90621 0.00066 -0.02189 0.00000 -0.02185 1.88436 A15 1.92946 0.00014 0.00175 0.00000 0.00170 1.93116 A16 1.99483 -0.00021 0.00342 0.00000 0.00346 1.99829 A17 2.16427 0.00022 0.00891 0.00000 0.00889 2.17316 A18 2.12406 -0.00001 -0.01234 0.00000 -0.01236 2.11170 A19 1.91223 -0.00073 -0.01469 0.00000 -0.01475 1.89748 A20 1.91022 0.00139 0.00091 0.00000 0.00101 1.91123 A21 1.96609 -0.00077 0.00985 0.00000 0.00997 1.97606 A22 1.97485 -0.00094 -0.00595 0.00000 -0.00588 1.96897 A23 1.87355 0.00174 0.00847 0.00000 0.00852 1.88206 A24 1.82655 -0.00072 0.00245 0.00000 0.00222 1.82877 A25 1.91418 -0.00149 0.00615 0.00000 0.00623 1.92041 A26 1.90435 -0.00016 0.01431 0.00000 0.01422 1.91857 A27 1.95867 0.00305 0.01630 0.00000 0.01638 1.97505 A28 1.97153 0.00087 -0.01167 0.00000 -0.01161 1.95992 A29 1.82091 0.00010 0.00089 0.00000 0.00082 1.82173 A30 1.89404 -0.00227 -0.02740 0.00000 -0.02733 1.86671 A31 1.90945 0.00098 -0.00426 0.00000 -0.00429 1.90515 A32 1.89021 0.00006 0.01375 0.00000 0.01372 1.90393 A33 1.91228 0.00020 -0.00235 0.00000 -0.00225 1.91002 A34 1.86531 -0.00021 -0.00671 0.00000 -0.00670 1.85861 A35 1.94560 -0.00071 0.00131 0.00000 0.00129 1.94689 A36 1.93963 -0.00028 -0.00147 0.00000 -0.00149 1.93813 A37 1.90850 -0.00045 0.00415 0.00000 0.00429 1.91279 A38 1.89581 0.00144 0.02108 0.00000 0.02108 1.91689 A39 1.91110 -0.00017 -0.01884 0.00000 -0.01887 1.89223 A40 1.93883 -0.00055 0.00653 0.00000 0.00660 1.94542 A41 1.94378 0.00017 -0.00780 0.00000 -0.00782 1.93597 A42 1.86480 -0.00039 -0.00551 0.00000 -0.00554 1.85926 A43 1.91159 0.00141 -0.00027 0.00000 0.00034 1.91193 A44 2.24242 0.00080 0.00745 0.00000 0.00885 2.25127 A45 2.11317 -0.00098 0.00493 0.00000 0.00634 2.11951 A46 1.91597 0.00090 -0.00152 0.00000 -0.00105 1.91493 A47 2.24119 0.00106 0.00333 0.00000 0.00426 2.24545 A48 2.11838 -0.00130 0.00350 0.00000 0.00443 2.12281 A49 1.94970 -0.00168 -0.00212 0.00000 -0.00277 1.94693 D1 -1.02094 0.00008 -0.00438 0.00000 -0.00441 -1.02535 D2 -3.12660 0.00026 -0.00382 0.00000 -0.00383 -3.13043 D3 1.00697 0.00042 0.00175 0.00000 0.00176 1.00873 D4 2.08960 0.00044 0.01418 0.00000 0.01419 2.10378 D5 -0.01607 0.00062 0.01474 0.00000 0.01477 -0.00130 D6 -2.16569 0.00078 0.02032 0.00000 0.02036 -2.14532 D7 -0.01067 0.00040 0.01047 0.00000 0.01049 -0.00019 D8 3.12429 0.00037 0.00927 0.00000 0.00929 3.13358 D9 -3.12036 0.00004 -0.00853 0.00000 -0.00849 -3.12885 D10 0.01461 0.00000 -0.00973 0.00000 -0.00969 0.00492 D11 -1.20618 0.00098 0.03699 0.00000 0.03698 -1.16920 D12 0.96863 0.00025 0.02049 0.00000 0.02053 0.98916 D13 2.99283 -0.00021 0.03009 0.00000 0.02995 3.02278 D14 0.92546 0.00105 0.04811 0.00000 0.04812 0.97358 D15 3.10027 0.00032 0.03161 0.00000 0.03167 3.13194 D16 -1.15872 -0.00015 0.04121 0.00000 0.04110 -1.11762 D17 3.04305 0.00137 0.04715 0.00000 0.04715 3.09020 D18 -1.06532 0.00063 0.03066 0.00000 0.03070 -1.03462 D19 0.95888 0.00017 0.04025 0.00000 0.04013 0.99900 D20 -0.92425 -0.00025 -0.03299 0.00000 -0.03298 -0.95723 D21 -3.04273 -0.00019 -0.05727 0.00000 -0.05724 -3.09997 D22 1.20992 -0.00044 -0.05178 0.00000 -0.05178 1.15814 D23 1.08415 -0.00069 -0.03588 0.00000 -0.03588 1.04827 D24 -1.03433 -0.00062 -0.06017 0.00000 -0.06014 -1.09447 D25 -3.06486 -0.00087 -0.05467 0.00000 -0.05468 -3.11954 D26 -3.08997 -0.00034 -0.03779 0.00000 -0.03777 -3.12774 D27 1.07474 -0.00028 -0.06207 0.00000 -0.06203 1.01270 D28 -0.95580 -0.00052 -0.05657 0.00000 -0.05657 -1.01237 D29 1.03750 0.00003 -0.02291 0.00000 -0.02288 1.01462 D30 -2.09764 0.00006 -0.02185 0.00000 -0.02181 -2.11945 D31 3.13524 -0.00012 -0.00171 0.00000 -0.00167 3.13357 D32 0.00011 -0.00008 -0.00065 0.00000 -0.00061 -0.00050 D33 -1.00360 -0.00067 -0.00528 0.00000 -0.00529 -1.00889 D34 2.14444 -0.00064 -0.00422 0.00000 -0.00423 2.14022 D35 -0.98193 0.00046 0.03331 0.00000 0.03327 -0.94866 D36 1.18607 0.00046 0.03250 0.00000 0.03249 1.21857 D37 -2.99726 -0.00054 0.01830 0.00000 0.01836 -2.97890 D38 -3.12498 0.00059 0.02801 0.00000 0.02801 -3.09696 D39 -0.95698 0.00059 0.02719 0.00000 0.02724 -0.92974 D40 1.14288 -0.00041 0.01300 0.00000 0.01311 1.15598 D41 1.04379 0.00021 0.03102 0.00000 0.03103 1.07481 D42 -3.07140 0.00021 0.03021 0.00000 0.03025 -3.04114 D43 -0.97155 -0.00079 0.01602 0.00000 0.01612 -0.95543 D44 3.11997 0.00038 -0.02871 0.00000 -0.02872 3.09125 D45 -1.13611 0.00069 -0.03144 0.00000 -0.03146 -1.16756 D46 0.98218 0.00050 -0.02611 0.00000 -0.02613 0.95605 D47 1.11473 -0.00027 -0.03482 0.00000 -0.03483 1.07990 D48 -3.14135 0.00005 -0.03755 0.00000 -0.03756 3.10428 D49 -1.02306 -0.00014 -0.03221 0.00000 -0.03223 -1.05529 D50 -0.98788 -0.00038 -0.03923 0.00000 -0.03921 -1.02709 D51 1.03923 -0.00006 -0.04196 0.00000 -0.04194 0.99729 D52 -3.12567 -0.00025 -0.03662 0.00000 -0.03661 3.12090 D53 0.00492 -0.00066 -0.03162 0.00000 -0.03160 -0.02668 D54 -2.12342 0.00003 -0.04637 0.00000 -0.04636 -2.16977 D55 2.10615 0.00224 -0.00861 0.00000 -0.00855 2.09760 D56 2.14279 -0.00123 -0.05378 0.00000 -0.05377 2.08902 D57 0.01446 -0.00055 -0.06853 0.00000 -0.06853 -0.05407 D58 -2.03916 0.00166 -0.03077 0.00000 -0.03072 -2.06989 D59 -2.10623 -0.00006 -0.04517 0.00000 -0.04520 -2.15142 D60 2.04863 0.00062 -0.05992 0.00000 -0.05995 1.98867 D61 -0.00500 0.00283 -0.02216 0.00000 -0.02215 -0.02714 D62 -2.06511 -0.00337 0.00157 0.00000 0.00157 -2.06354 D63 0.88390 0.00386 0.16107 0.00000 0.16103 1.04493 D64 2.11158 -0.00316 0.00808 0.00000 0.00807 2.11965 D65 -1.22259 0.00407 0.16758 0.00000 0.16753 -1.05506 D66 0.00862 -0.00255 0.00952 0.00000 0.00953 0.01815 D67 2.95763 0.00468 0.16902 0.00000 0.16899 3.12663 D68 2.07111 -0.00246 0.04518 0.00000 0.04518 2.11630 D69 -1.20349 0.00322 0.17687 0.00000 0.17685 -1.02664 D70 -0.00005 -0.00231 0.02855 0.00000 0.02854 0.02850 D71 3.00853 0.00337 0.16024 0.00000 0.16021 -3.11444 D72 -2.10625 -0.00226 0.05453 0.00000 0.05462 -2.05163 D73 0.90233 0.00342 0.18622 0.00000 0.18629 1.08862 D74 -0.03836 -0.00007 0.03927 0.00000 0.03928 0.00092 D75 2.05388 0.00108 0.07275 0.00000 0.07276 2.12664 D76 -2.15283 0.00034 0.06497 0.00000 0.06498 -2.08785 D77 -2.15447 -0.00097 0.04536 0.00000 0.04535 -2.10912 D78 -0.06223 0.00018 0.07884 0.00000 0.07883 0.01660 D79 2.01425 -0.00056 0.07106 0.00000 0.07105 2.08530 D80 2.04987 -0.00004 0.05393 0.00000 0.05394 2.10380 D81 -2.14108 0.00110 0.08740 0.00000 0.08742 -2.05366 D82 -0.06460 0.00036 0.07963 0.00000 0.07964 0.01504 D83 -0.00918 0.00119 0.00885 0.00000 0.00882 -0.00036 D84 -2.97494 -0.00562 -0.13675 0.00000 -0.13684 -3.11178 D85 0.00576 0.00076 -0.02404 0.00000 -0.02404 -0.01828 D86 -3.01382 -0.00464 -0.14484 0.00000 -0.14483 3.12454 Item Value Threshold Converged? Maximum Force 0.005621 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.359108 0.001800 NO RMS Displacement 0.046979 0.001200 NO Predicted change in Energy=-3.279089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091001 0.574944 -0.469583 2 6 0 -0.606641 0.455564 -0.186651 3 6 0 -1.494760 2.892083 -0.251959 4 6 0 -2.548726 1.833703 -0.503246 5 1 0 -2.703427 -0.306327 -0.638935 6 1 0 -3.581591 2.108124 -0.699039 7 6 0 0.119655 1.250327 -1.316755 8 1 0 -0.037397 0.731645 -2.267505 9 6 0 -0.394122 2.701316 -1.336435 10 1 0 -0.783691 2.991216 -2.319088 11 1 0 -1.893759 3.908027 -0.293100 12 1 0 -0.252581 -0.578231 -0.174684 13 6 0 -0.853169 2.610184 1.138142 14 1 0 -0.049572 3.336209 1.317931 15 1 0 -1.602118 2.776398 1.918178 16 6 0 -0.322188 1.149762 1.176166 17 1 0 0.752093 1.119030 1.392064 18 1 0 -0.815143 0.575128 1.966452 19 6 0 1.617744 1.372560 -1.095316 20 6 0 0.847418 3.545373 -1.084458 21 8 0 1.962796 2.718426 -0.970526 22 8 0 0.935746 4.736731 -0.987564 23 8 0 2.438439 0.504925 -0.995132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515792 0.000000 3 C 2.402498 2.594156 0.000000 4 C 1.339821 2.402331 1.514648 0.000000 5 H 1.086454 2.276301 3.440996 2.149901 0.000000 6 H 2.150616 3.441485 2.273616 1.086485 2.569895 7 C 2.461878 1.560861 2.536827 2.849980 3.294298 8 H 2.733929 2.174905 3.294515 3.260969 3.292011 9 C 2.855221 2.531909 1.556883 2.467645 3.855555 10 H 3.311812 3.317855 2.188257 2.784326 4.169183 11 H 3.343575 3.686123 1.092261 2.185397 4.305338 12 H 2.190107 1.092811 3.686742 3.346291 2.509204 13 C 2.873884 2.541307 1.556756 2.484350 3.884262 14 H 3.871333 3.297303 2.179535 3.438020 4.913281 15 H 3.284328 3.287484 2.175868 2.765508 4.153902 16 C 2.483466 1.555666 2.539715 2.871528 3.329427 17 H 3.441649 2.186021 3.300740 3.872773 4.254082 18 H 2.749924 2.166477 3.278950 3.269363 3.336258 19 C 3.844805 2.571856 3.564812 4.233518 4.658268 20 C 4.223249 3.530902 2.570145 3.847262 5.257622 21 O 4.612888 3.512408 3.535703 4.621139 5.570702 22 O 5.172038 4.620477 3.138662 4.561105 6.228768 23 O 4.560366 3.150967 4.660568 5.184537 5.217642 6 7 8 9 10 6 H 0.000000 7 C 3.849235 0.000000 8 H 4.112917 1.094359 0.000000 9 C 3.304255 1.539391 2.207657 0.000000 10 H 3.351515 2.202590 2.380184 1.096090 0.000000 11 H 2.500642 3.487847 4.175375 2.189431 2.485442 12 H 4.309728 2.187809 2.478301 3.482115 4.197797 13 C 3.327399 2.970205 3.974019 2.518444 3.478858 14 H 4.248707 3.364685 4.431619 2.750901 3.726372 15 H 3.348839 3.969658 4.914194 3.472376 4.320924 16 C 3.880535 2.533770 3.480632 2.953922 3.977529 17 H 4.912416 2.784765 3.763749 3.355912 4.431293 18 H 4.136200 3.479826 4.307641 3.950568 4.919789 19 C 5.266039 1.519291 2.127038 2.423083 3.143971 20 C 4.672296 2.418851 3.177982 1.522284 2.119415 21 O 5.584478 2.381671 3.103261 2.385214 3.071844 22 O 5.234420 3.595745 4.315781 2.456252 2.788591 23 O 6.236881 2.456792 2.792866 3.600559 4.279793 11 12 13 14 15 11 H 0.000000 12 H 4.778493 0.000000 13 C 2.194465 3.500030 0.000000 14 H 2.514641 4.194276 1.097817 0.000000 15 H 2.501077 4.177902 1.094078 1.756156 0.000000 16 C 3.498085 2.194448 1.554419 2.207932 2.198806 17 H 4.197477 2.518882 2.205648 2.358823 2.926769 18 H 4.168597 2.496232 2.197498 2.937728 2.338216 19 C 4.404860 2.855042 3.553232 3.529818 4.628112 20 C 2.876077 4.363691 2.950682 2.572899 3.950616 21 O 4.092319 4.050828 3.519639 3.109391 4.588745 22 O 3.029048 5.506516 3.498721 2.871867 4.327470 23 O 5.553548 3.014623 4.451703 4.422288 5.474767 16 17 18 19 20 16 C 0.000000 17 H 1.096192 0.000000 18 H 1.094422 1.755557 0.000000 19 C 2.995431 2.645882 3.991147 0.000000 20 C 3.495333 3.468341 4.571052 2.305349 0.000000 21 O 3.505730 3.099306 4.575643 1.394987 1.393158 22 O 4.373839 4.334065 5.395439 3.434294 1.198550 23 O 3.570913 2.986569 4.400194 1.198486 3.432733 21 22 23 21 O 0.000000 22 O 2.264658 0.000000 23 O 2.264162 4.490693 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.326190 -0.726505 -0.655996 2 6 0 -1.091450 -1.309667 0.002005 3 6 0 -1.143667 1.282790 -0.076019 4 6 0 -2.352189 0.612468 -0.695939 5 1 0 -3.102429 -1.368578 -1.062908 6 1 0 -3.153738 1.199784 -1.135290 7 6 0 0.129908 -0.783039 -0.814838 8 1 0 0.098964 -1.223528 -1.816154 9 6 0 0.107131 0.755997 -0.838829 10 1 0 0.118375 1.156188 -1.859188 11 1 0 -1.187609 2.372851 -0.129576 12 1 0 -1.085557 -2.402397 0.013916 13 6 0 -1.038404 0.809677 1.403364 14 1 0 -0.138127 1.244003 1.857309 15 1 0 -1.890420 1.202594 1.966120 16 6 0 -1.008016 -0.743783 1.448695 17 1 0 -0.100691 -1.113049 1.940672 18 1 0 -1.854221 -1.134669 2.022198 19 6 0 1.467683 -1.141200 -0.190079 20 6 0 1.421292 1.163681 -0.187581 21 8 0 2.153836 0.026262 0.144905 22 8 0 1.834916 2.265791 0.037785 23 8 0 1.923607 -2.224017 0.046585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688227 0.9109212 0.6747368 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.8175942173 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.007054 -0.000618 0.006274 Ang= -1.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999520 0.022710 0.001512 -0.020998 Ang= 3.55 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755546560 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0092 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 0.000541167 0.000769488 -0.000715111 2 6 -0.000171023 0.000304211 0.001064344 3 6 -0.000692463 -0.000569015 0.002648469 4 6 0.000847979 -0.000563530 -0.000963939 5 1 -0.000651179 0.000256629 0.000695066 6 1 -0.000333931 -0.000830978 0.000467405 7 6 -0.000571223 -0.001166542 -0.001110901 8 1 0.000162119 0.000253541 -0.000223250 9 6 0.002114415 0.001011990 -0.003199119 10 1 -0.000926803 -0.000257433 0.001058045 11 1 0.000402351 0.000374158 -0.000569272 12 1 -0.000197393 0.000001576 -0.000313641 13 6 0.000230972 0.001325473 -0.000018460 14 1 -0.000659228 -0.001296094 0.000700691 15 1 -0.000205009 -0.000346847 -0.000222417 16 6 -0.000489660 -0.000953379 0.000245808 17 1 -0.000035990 0.000211685 0.000026201 18 1 0.000152166 0.000439366 0.000133187 19 6 0.000153530 0.000517846 0.002792394 20 6 -0.000422688 0.000366998 -0.001540635 21 8 0.001020717 0.000279056 0.000089024 22 8 0.000806816 -0.001907749 0.000228891 23 8 -0.001075643 0.001779553 -0.001272779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199119 RMS 0.000965603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002126591 RMS 0.000527061 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00503 0.00544 0.00700 0.01161 Eigenvalues --- 0.01204 0.01441 0.01949 0.02112 0.02919 Eigenvalues --- 0.03251 0.03966 0.04383 0.04639 0.04768 Eigenvalues --- 0.04953 0.05044 0.05236 0.05327 0.05613 Eigenvalues --- 0.05751 0.06569 0.07540 0.07876 0.07951 Eigenvalues --- 0.08363 0.08873 0.09110 0.09494 0.10647 Eigenvalues --- 0.12485 0.15200 0.16000 0.16130 0.19187 Eigenvalues --- 0.22079 0.23763 0.24605 0.24813 0.25041 Eigenvalues --- 0.25792 0.26250 0.27037 0.27958 0.28255 Eigenvalues --- 0.28888 0.29389 0.30483 0.35037 0.36902 Eigenvalues --- 0.37144 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37237 0.37239 0.37306 0.37472 0.38310 Eigenvalues --- 0.44230 0.80275 0.82287 RFO step: Lambda=-4.58505687D-04 EMin= 4.18454882D-03 Quartic linear search produced a step of -0.00920. Iteration 1 RMS(Cart)= 0.01364065 RMS(Int)= 0.00015633 Iteration 2 RMS(Cart)= 0.00015401 RMS(Int)= 0.00008210 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86443 -0.00046 0.00000 -0.00112 -0.00111 2.86333 R2 2.53190 -0.00139 -0.00001 -0.00260 -0.00260 2.52929 R3 2.05310 0.00005 -0.00001 0.00107 0.00106 2.05416 R4 2.94960 0.00111 -0.00002 0.00563 0.00565 2.95525 R5 2.06511 -0.00007 -0.00001 0.00053 0.00052 2.06564 R6 2.93978 0.00007 0.00002 -0.00167 -0.00167 2.93811 R7 2.86227 0.00020 0.00001 -0.00004 -0.00004 2.86223 R8 2.94208 0.00209 -0.00004 0.00746 0.00738 2.94947 R9 2.06407 0.00022 -0.00001 0.00116 0.00116 2.06523 R10 2.94184 0.00020 0.00002 -0.00177 -0.00176 2.94008 R11 2.05316 0.00002 -0.00001 0.00101 0.00100 2.05416 R12 2.06804 0.00005 0.00000 -0.00015 -0.00015 2.06789 R13 2.90903 -0.00011 -0.00004 0.00307 0.00302 2.91205 R14 2.87104 0.00028 -0.00001 0.00195 0.00201 2.87306 R15 2.07131 -0.00069 0.00001 -0.00281 -0.00280 2.06851 R16 2.87670 0.00017 0.00001 -0.00150 -0.00158 2.87512 R17 2.07457 -0.00122 0.00000 -0.00070 -0.00070 2.07388 R18 2.06751 -0.00007 0.00000 -0.00025 -0.00025 2.06726 R19 2.93743 -0.00012 -0.00003 0.00190 0.00185 2.93927 R20 2.07150 -0.00004 0.00000 -0.00014 -0.00014 2.07136 R21 2.06816 -0.00020 0.00000 -0.00078 -0.00078 2.06738 R22 2.63614 -0.00089 0.00000 -0.00386 -0.00379 2.63236 R23 2.26481 -0.00213 0.00000 -0.00273 -0.00273 2.26209 R24 2.63269 -0.00072 0.00000 -0.00174 -0.00176 2.63092 R25 2.26493 -0.00182 0.00001 -0.00268 -0.00268 2.26225 A1 1.99679 0.00022 -0.00001 0.00148 0.00145 1.99825 A2 2.11439 0.00049 -0.00002 0.00678 0.00673 2.12112 A3 2.17193 -0.00071 0.00003 -0.00811 -0.00811 2.16382 A4 1.85503 -0.00038 0.00000 0.00128 0.00125 1.85628 A5 1.97558 0.00011 0.00004 -0.00443 -0.00440 1.97118 A6 1.88329 -0.00047 -0.00004 -0.00054 -0.00053 1.88275 A7 1.91650 -0.00016 -0.00002 -0.00019 -0.00019 1.91630 A8 1.89861 0.00105 0.00003 -0.00011 -0.00009 1.89852 A9 1.93190 -0.00011 -0.00001 0.00398 0.00395 1.93585 A10 1.86580 -0.00043 0.00004 -0.00766 -0.00766 1.85814 A11 1.97089 0.00043 -0.00003 0.00566 0.00557 1.97646 A12 1.88430 -0.00062 0.00000 -0.00185 -0.00179 1.88251 A13 1.92408 -0.00053 0.00004 -0.01069 -0.01062 1.91346 A14 1.88436 0.00117 -0.00006 0.01209 0.01202 1.89638 A15 1.93116 0.00002 0.00001 0.00271 0.00272 1.93388 A16 1.99829 0.00020 0.00001 -0.00047 -0.00051 1.99778 A17 2.17316 -0.00096 0.00003 -0.00916 -0.00918 2.16398 A18 2.11170 0.00076 -0.00004 0.00976 0.00967 2.12137 A19 1.89748 -0.00017 -0.00004 0.00732 0.00730 1.90478 A20 1.91123 0.00022 0.00000 0.00174 0.00167 1.91290 A21 1.97606 0.00048 0.00003 -0.00267 -0.00263 1.97343 A22 1.96897 0.00005 -0.00002 -0.00118 -0.00123 1.96775 A23 1.88206 0.00018 0.00002 -0.00114 -0.00116 1.88091 A24 1.82877 -0.00076 0.00001 -0.00468 -0.00460 1.82417 A25 1.92041 -0.00071 0.00002 -0.00437 -0.00439 1.91602 A26 1.91857 -0.00031 0.00004 -0.01244 -0.01236 1.90621 A27 1.97505 0.00080 0.00005 -0.00242 -0.00236 1.97269 A28 1.95992 0.00051 -0.00003 0.00565 0.00553 1.96545 A29 1.82173 -0.00022 0.00000 0.00018 0.00015 1.82188 A30 1.86671 -0.00001 -0.00008 0.01478 0.01469 1.88140 A31 1.90515 0.00066 -0.00001 0.01134 0.01135 1.91650 A32 1.90393 -0.00007 0.00004 -0.00859 -0.00855 1.89537 A33 1.91002 -0.00008 -0.00001 0.00173 0.00169 1.91171 A34 1.85861 0.00000 -0.00002 0.00277 0.00276 1.86137 A35 1.94689 -0.00056 0.00000 -0.00378 -0.00382 1.94307 A36 1.93813 0.00006 0.00000 -0.00338 -0.00339 1.93474 A37 1.91279 -0.00005 0.00001 -0.00215 -0.00216 1.91062 A38 1.91689 0.00031 0.00006 -0.00315 -0.00312 1.91377 A39 1.89223 0.00008 -0.00005 0.00932 0.00928 1.90151 A40 1.94542 -0.00028 0.00002 -0.00385 -0.00385 1.94157 A41 1.93597 -0.00005 -0.00002 -0.00054 -0.00056 1.93540 A42 1.85926 -0.00001 -0.00002 0.00081 0.00079 1.86005 A43 1.91193 0.00115 -0.00001 0.00544 0.00513 1.91706 A44 2.25127 -0.00023 0.00001 -0.00073 -0.00133 2.24993 A45 2.11951 -0.00089 0.00000 -0.00302 -0.00363 2.11588 A46 1.91493 0.00080 -0.00001 0.00316 0.00305 1.91797 A47 2.24545 0.00073 0.00000 0.00178 0.00172 2.24717 A48 2.12281 -0.00152 0.00000 -0.00496 -0.00502 2.11779 A49 1.94693 -0.00096 0.00000 -0.00368 -0.00350 1.94343 D1 -1.02535 -0.00036 -0.00001 0.00667 0.00666 -1.01869 D2 -3.13043 0.00003 -0.00001 0.00868 0.00867 -3.12176 D3 1.00873 0.00043 0.00000 0.00693 0.00693 1.01566 D4 2.10378 -0.00007 0.00004 0.01878 0.01884 2.12262 D5 -0.00130 0.00032 0.00004 0.02079 0.02085 0.01955 D6 -2.14532 0.00072 0.00006 0.01904 0.01911 -2.12621 D7 -0.00019 -0.00007 0.00003 -0.00912 -0.00910 -0.00929 D8 3.13358 0.00026 0.00003 0.01017 0.01003 -3.13957 D9 -3.12885 -0.00038 -0.00002 -0.02182 -0.02174 3.13259 D10 0.00492 -0.00005 -0.00003 -0.00252 -0.00261 0.00231 D11 -1.16920 0.00012 0.00011 -0.01561 -0.01551 -1.18471 D12 0.98916 0.00022 0.00006 -0.01119 -0.01115 0.97801 D13 3.02278 -0.00029 0.00009 -0.01752 -0.01739 3.00539 D14 0.97358 -0.00007 0.00014 -0.02030 -0.02017 0.95340 D15 3.13194 0.00003 0.00009 -0.01588 -0.01582 3.11612 D16 -1.11762 -0.00048 0.00012 -0.02221 -0.02206 -1.13968 D17 3.09020 0.00036 0.00014 -0.01560 -0.01549 3.07472 D18 -1.03462 0.00046 0.00009 -0.01118 -0.01113 -1.04575 D19 0.99900 -0.00006 0.00012 -0.01751 -0.01737 0.98163 D20 -0.95723 -0.00020 -0.00009 0.00491 0.00481 -0.95241 D21 -3.09997 -0.00003 -0.00016 0.01320 0.01304 -3.08693 D22 1.15814 -0.00024 -0.00015 0.00870 0.00857 1.16671 D23 1.04827 -0.00036 -0.00010 0.00607 0.00595 1.05422 D24 -1.09447 -0.00018 -0.00017 0.01437 0.01418 -1.08029 D25 -3.11954 -0.00039 -0.00016 0.00987 0.00970 -3.10984 D26 -3.12774 0.00005 -0.00011 0.00823 0.00811 -3.11963 D27 1.01270 0.00022 -0.00018 0.01652 0.01634 1.02905 D28 -1.01237 0.00001 -0.00016 0.01202 0.01186 -1.00050 D29 1.01462 0.00057 -0.00007 0.01452 0.01446 1.02908 D30 -2.11945 0.00026 -0.00006 -0.00393 -0.00407 -2.12352 D31 3.13357 -0.00013 -0.00001 -0.00055 -0.00057 3.13300 D32 -0.00050 -0.00044 0.00000 -0.01900 -0.01910 -0.01960 D33 -1.00889 -0.00026 -0.00002 0.00528 0.00528 -1.00361 D34 2.14022 -0.00057 -0.00001 -0.01317 -0.01324 2.12697 D35 -0.94866 -0.00009 0.00010 -0.01612 -0.01601 -0.96467 D36 1.21857 -0.00014 0.00009 -0.02050 -0.02037 1.19819 D37 -2.97890 0.00016 0.00005 -0.01197 -0.01187 -2.99077 D38 -3.09696 -0.00001 0.00008 -0.01172 -0.01170 -3.10866 D39 -0.92974 -0.00006 0.00008 -0.01610 -0.01606 -0.94580 D40 1.15598 0.00024 0.00004 -0.00757 -0.00756 1.14842 D41 1.07481 -0.00045 0.00009 -0.01618 -0.01609 1.05872 D42 -3.04114 -0.00050 0.00009 -0.02056 -0.02046 -3.06160 D43 -0.95543 -0.00020 0.00004 -0.01202 -0.01196 -0.96738 D44 3.09125 -0.00024 -0.00008 0.00916 0.00909 3.10034 D45 -1.16756 0.00009 -0.00009 0.01398 0.01388 -1.15368 D46 0.95605 0.00008 -0.00007 0.00550 0.00543 0.96149 D47 1.07990 -0.00002 -0.00010 0.01288 0.01284 1.09274 D48 3.10428 0.00032 -0.00011 0.01770 0.01762 3.12190 D49 -1.05529 0.00030 -0.00009 0.00922 0.00918 -1.04612 D50 -1.02709 -0.00011 -0.00011 0.01673 0.01661 -1.01048 D51 0.99729 0.00022 -0.00012 0.02155 0.02140 1.01868 D52 3.12090 0.00021 -0.00011 0.01307 0.01295 3.13385 D53 -0.02668 0.00002 -0.00009 0.01586 0.01575 -0.01093 D54 -2.16977 0.00057 -0.00013 0.03107 0.03096 -2.13882 D55 2.09760 0.00046 -0.00003 0.01078 0.01074 2.10834 D56 2.08902 -0.00001 -0.00015 0.02562 0.02544 2.11445 D57 -0.05407 0.00055 -0.00020 0.04084 0.04064 -0.01343 D58 -2.06989 0.00044 -0.00009 0.02055 0.02042 -2.04946 D59 -2.15142 -0.00023 -0.00013 0.02082 0.02065 -2.13077 D60 1.98867 0.00032 -0.00017 0.03604 0.03586 2.02453 D61 -0.02714 0.00021 -0.00006 0.01575 0.01564 -0.01151 D62 -2.06354 -0.00030 0.00000 -0.01630 -0.01630 -2.07984 D63 1.04493 0.00055 0.00046 0.04300 0.04348 1.08842 D64 2.11965 -0.00051 0.00002 -0.02303 -0.02302 2.09664 D65 -1.05506 0.00035 0.00048 0.03627 0.03677 -1.01829 D66 0.01815 -0.00026 0.00003 -0.01863 -0.01861 -0.00046 D67 3.12663 0.00060 0.00048 0.04067 0.04117 -3.11539 D68 2.11630 -0.00064 0.00013 -0.01475 -0.01468 2.10162 D69 -1.02664 -0.00023 0.00051 -0.03830 -0.03784 -1.06448 D70 0.02850 -0.00007 0.00008 -0.00825 -0.00819 0.02031 D71 -3.11444 0.00034 0.00046 -0.03180 -0.03135 3.13740 D72 -2.05163 -0.00054 0.00016 -0.02166 -0.02156 -2.07319 D73 1.08862 -0.00013 0.00053 -0.04521 -0.04472 1.04390 D74 0.00092 -0.00007 0.00011 -0.00856 -0.00843 -0.00752 D75 2.12664 0.00011 0.00021 -0.01656 -0.01635 2.11029 D76 -2.08785 -0.00011 0.00019 -0.01840 -0.01821 -2.10606 D77 -2.10912 -0.00049 0.00013 -0.02150 -0.02135 -2.13047 D78 0.01660 -0.00031 0.00023 -0.02950 -0.02926 -0.01267 D79 2.08530 -0.00053 0.00020 -0.03134 -0.03112 2.05417 D80 2.10380 -0.00017 0.00015 -0.02028 -0.02011 2.08369 D81 -2.05366 0.00001 0.00025 -0.02828 -0.02803 -2.08169 D82 0.01504 -0.00021 0.00023 -0.03012 -0.02989 -0.01486 D83 -0.00036 0.00022 0.00003 0.01418 0.01422 0.01387 D84 -3.11178 -0.00058 -0.00039 -0.03988 -0.04021 3.13120 D85 -0.01828 -0.00009 -0.00007 -0.00349 -0.00353 -0.02181 D86 3.12454 -0.00047 -0.00042 0.01811 0.01761 -3.14104 Item Value Threshold Converged? Maximum Force 0.002127 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.094211 0.001800 NO RMS Displacement 0.013628 0.001200 NO Predicted change in Energy=-2.382993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093069 0.581128 -0.470227 2 6 0 -0.610183 0.453558 -0.186276 3 6 0 -1.487574 2.893757 -0.247213 4 6 0 -2.544410 1.840608 -0.508122 5 1 0 -2.719100 -0.293529 -0.627284 6 1 0 -3.580507 2.109360 -0.697521 7 6 0 0.124296 1.249920 -1.314097 8 1 0 -0.015988 0.732618 -2.268125 9 6 0 -0.391873 2.701622 -1.342014 10 1 0 -0.802956 2.983470 -2.316559 11 1 0 -1.875712 3.914430 -0.291301 12 1 0 -0.265149 -0.583630 -0.180621 13 6 0 -0.856760 2.602115 1.144766 14 1 0 -0.055206 3.323548 1.348326 15 1 0 -1.620078 2.756668 1.912994 16 6 0 -0.324853 1.140892 1.178828 17 1 0 0.750989 1.114603 1.387023 18 1 0 -0.810638 0.567343 1.973758 19 6 0 1.619662 1.381692 -1.073269 20 6 0 0.848276 3.548526 -1.097911 21 8 0 1.965091 2.727191 -0.969756 22 8 0 0.941723 4.740473 -1.037418 23 8 0 2.448027 0.520754 -0.999025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515207 0.000000 3 C 2.400961 2.593857 0.000000 4 C 1.338445 2.401817 1.514628 0.000000 5 H 1.087017 2.280386 3.438008 2.144588 0.000000 6 H 2.144674 3.438877 2.280005 1.087013 2.553591 7 C 2.464977 1.563852 2.537433 2.849649 3.307393 8 H 2.751301 2.182897 3.304569 3.273861 3.324478 9 C 2.854921 2.537160 1.560790 2.463764 3.859761 10 H 3.293112 3.312963 2.181501 2.758485 4.154995 11 H 3.345171 3.686493 1.092872 2.189728 4.304778 12 H 2.186738 1.093087 3.686594 3.343534 2.511084 13 C 2.867238 2.539443 1.555823 2.481954 3.872109 14 H 3.870516 3.301492 2.186811 3.441169 4.907404 15 H 3.261355 3.275842 2.168604 2.748702 4.118806 16 C 2.481795 1.554783 2.541269 2.874341 3.324459 17 H 3.438407 2.182898 3.293521 3.870183 4.252269 18 H 2.760051 2.172298 3.286815 3.284342 3.338975 19 C 3.845639 2.573014 3.552974 4.227232 4.672272 20 C 4.225039 3.540764 2.570721 3.843845 5.263939 21 O 4.617767 3.523532 3.531389 4.618953 5.584235 22 O 5.179944 4.637940 3.152185 4.565357 6.237869 23 O 4.572180 3.165079 4.656750 5.187236 5.244087 6 7 8 9 10 6 H 0.000000 7 C 3.852839 0.000000 8 H 4.131345 1.094280 0.000000 9 C 3.306589 1.540989 2.208155 0.000000 10 H 3.331688 2.206790 2.384953 1.094608 0.000000 11 H 2.515874 3.485076 4.182145 2.185561 2.473694 12 H 4.302439 2.190512 2.480375 3.486800 4.192335 13 C 3.325000 2.972694 3.981174 2.531817 3.482685 14 H 4.252939 3.379445 4.448952 2.781738 3.755817 15 H 3.328224 3.965760 4.914432 3.479453 4.313728 16 C 3.880451 2.535409 3.484763 2.965639 3.980127 17 H 4.908842 2.776168 3.754234 3.357440 4.429891 18 H 4.145566 3.485686 4.318838 3.965458 4.923876 19 C 5.264261 1.520355 2.127046 2.420891 3.159199 20 C 4.673931 2.419602 3.169494 1.521447 2.128604 21 O 5.586545 2.385251 3.096571 2.386317 3.088954 22 O 5.242981 3.595649 4.300552 2.455233 2.786962 23 O 6.241618 2.455744 2.779724 3.597063 4.285996 11 12 13 14 15 11 H 0.000000 12 H 4.778986 0.000000 13 C 2.196070 3.500804 0.000000 14 H 2.520270 4.200928 1.097448 0.000000 15 H 2.502935 4.168531 1.093945 1.757563 0.000000 16 C 3.501280 2.196735 1.555397 2.205771 2.197121 17 H 4.189912 2.524687 2.203688 2.351784 2.931720 18 H 4.179458 2.502728 2.197647 2.925493 2.334958 19 C 4.386784 2.865628 3.541438 3.527055 4.615652 20 C 2.864369 4.376740 2.971942 2.617435 3.973079 21 O 4.076960 4.069181 3.528412 3.132211 4.600495 22 O 3.029352 5.526003 3.545284 2.948443 4.382150 23 O 5.541898 3.041508 4.455280 4.430789 5.479840 16 17 18 19 20 16 C 0.000000 17 H 1.096117 0.000000 18 H 1.094011 1.755686 0.000000 19 C 2.985141 2.622779 3.981696 0.000000 20 C 3.515178 3.479704 4.590708 2.300177 0.000000 21 O 3.518039 3.103045 4.586271 1.392984 1.392225 22 O 4.412816 4.365916 5.436264 3.426703 1.197133 23 O 3.580011 2.987611 4.411180 1.197044 3.425841 21 22 23 21 O 0.000000 22 O 2.259461 0.000000 23 O 2.258860 4.480676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.331495 -0.696031 -0.674252 2 6 0 -1.108339 -1.304040 -0.018457 3 6 0 -1.131514 1.289445 -0.055755 4 6 0 -2.340231 0.642151 -0.699269 5 1 0 -3.124342 -1.316492 -1.084167 6 1 0 -3.141892 1.236628 -1.130006 7 6 0 0.127933 -0.777181 -0.818260 8 1 0 0.115015 -1.208611 -1.823820 9 6 0 0.117008 0.763717 -0.830912 10 1 0 0.111656 1.176248 -1.844793 11 1 0 -1.155031 2.381366 -0.094835 12 1 0 -1.117955 -2.397030 -0.029466 13 6 0 -1.049995 0.790818 1.415745 14 1 0 -0.158791 1.208602 1.901134 15 1 0 -1.914965 1.176565 1.963232 16 6 0 -1.029515 -0.764291 1.437500 17 1 0 -0.122244 -1.142802 1.922332 18 1 0 -1.875751 -1.157625 2.008491 19 6 0 1.455001 -1.143612 -0.173203 20 6 0 1.432945 1.156458 -0.176033 21 8 0 2.154487 0.014107 0.159679 22 8 0 1.868889 2.251807 0.032029 23 8 0 1.918314 -2.228595 0.029451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2709873 0.9065063 0.6732907 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4176839894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004706 0.001734 0.003568 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755642304 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0091 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 0.000100124 -0.000490485 -0.000696662 2 6 -0.000776416 -0.000498398 -0.000475817 3 6 0.000019893 0.000191542 -0.000024800 4 6 -0.000645896 0.000413677 0.000482461 5 1 0.000296644 0.000116622 0.000274305 6 1 0.000265980 0.000091450 0.000339641 7 6 -0.000718563 0.000112336 0.002199470 8 1 0.000243201 -0.000131322 0.000162603 9 6 0.000888708 -0.000763141 0.001216484 10 1 0.000280512 0.000277232 0.000179574 11 1 -0.000179500 -0.000165677 0.000020507 12 1 0.000244724 0.000307363 -0.000067977 13 6 -0.000070604 0.000323522 -0.000037716 14 1 -0.000690540 -0.000588182 0.000015062 15 1 0.000135181 -0.000000973 0.000201799 16 6 0.000222704 0.000334787 -0.000364577 17 1 0.000050751 0.000008619 0.000382542 18 1 -0.000084537 -0.000067235 -0.000168083 19 6 0.000619689 0.000789400 -0.004623507 20 6 0.000248293 -0.000133967 -0.004731915 21 8 -0.000545108 -0.000092180 0.002446087 22 8 -0.000109942 0.000980774 0.001550009 23 8 0.000204703 -0.001015765 0.001720510 ------------------------------------------------------------------- Cartesian Forces: Max 0.004731915 RMS 0.001020106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128311 RMS 0.000322654 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 DE= -9.57D-05 DEPred=-2.38D-04 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.91D-01 DXMaxT set to 1.20D+00 ITU= 0 0 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00295 0.00501 0.00648 0.01046 0.01188 Eigenvalues --- 0.01332 0.01700 0.01993 0.02119 0.02923 Eigenvalues --- 0.03285 0.03970 0.04535 0.04573 0.04747 Eigenvalues --- 0.05017 0.05051 0.05243 0.05338 0.05551 Eigenvalues --- 0.05685 0.06618 0.07564 0.07855 0.07879 Eigenvalues --- 0.08207 0.08988 0.09353 0.09516 0.10613 Eigenvalues --- 0.12084 0.14883 0.15975 0.16171 0.19203 Eigenvalues --- 0.20966 0.23379 0.24629 0.24893 0.25063 Eigenvalues --- 0.25818 0.26269 0.27057 0.27963 0.28225 Eigenvalues --- 0.28759 0.29385 0.30428 0.35143 0.36757 Eigenvalues --- 0.37135 0.37228 0.37230 0.37230 0.37233 Eigenvalues --- 0.37239 0.37253 0.37299 0.37499 0.38178 Eigenvalues --- 0.43981 0.80263 0.83071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-8.87643723D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63169 0.36831 Iteration 1 RMS(Cart)= 0.02619236 RMS(Int)= 0.00103501 Iteration 2 RMS(Cart)= 0.00090472 RMS(Int)= 0.00046152 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00046152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86333 -0.00023 0.00041 -0.00278 -0.00232 2.86101 R2 2.52929 0.00030 0.00096 -0.00437 -0.00332 2.52597 R3 2.05416 -0.00030 -0.00039 0.00198 0.00159 2.05575 R4 2.95525 -0.00016 -0.00208 0.01102 0.00899 2.96425 R5 2.06564 -0.00022 -0.00019 0.00104 0.00084 2.06648 R6 2.93811 0.00000 0.00061 -0.00296 -0.00236 2.93576 R7 2.86223 -0.00008 0.00001 -0.00016 -0.00013 2.86210 R8 2.94947 0.00094 -0.00272 0.02042 0.01765 2.96712 R9 2.06523 -0.00009 -0.00043 0.00246 0.00204 2.06727 R10 2.94008 -0.00013 0.00065 -0.00251 -0.00192 2.93816 R11 2.05416 -0.00029 -0.00037 0.00181 0.00144 2.05560 R12 2.06789 -0.00011 0.00005 -0.00030 -0.00024 2.06765 R13 2.91205 0.00017 -0.00111 0.00711 0.00592 2.91796 R14 2.87306 0.00018 -0.00074 0.00413 0.00342 2.87648 R15 2.06851 -0.00019 0.00103 -0.00552 -0.00449 2.06402 R16 2.87512 -0.00004 0.00058 -0.00193 -0.00142 2.87369 R17 2.07388 -0.00089 0.00026 -0.00440 -0.00415 2.06973 R18 2.06726 0.00005 0.00009 -0.00001 0.00008 2.06734 R19 2.93927 -0.00017 -0.00068 0.00389 0.00311 2.94238 R20 2.07136 0.00012 0.00005 0.00022 0.00028 2.07164 R21 2.06738 -0.00005 0.00029 -0.00125 -0.00097 2.06641 R22 2.63236 0.00020 0.00139 -0.00719 -0.00569 2.62667 R23 2.26209 0.00098 0.00100 -0.00577 -0.00476 2.25732 R24 2.63092 0.00015 0.00065 -0.00372 -0.00303 2.62790 R25 2.26225 0.00104 0.00099 -0.00542 -0.00443 2.25782 A1 1.99825 -0.00006 -0.00053 0.00274 0.00213 2.00038 A2 2.12112 -0.00018 -0.00248 0.01243 0.00977 2.13089 A3 2.16382 0.00023 0.00299 -0.01516 -0.01234 2.15148 A4 1.85628 0.00023 -0.00046 0.00154 0.00098 1.85726 A5 1.97118 0.00007 0.00162 -0.00729 -0.00566 1.96552 A6 1.88275 -0.00022 0.00020 -0.00223 -0.00192 1.88083 A7 1.91630 -0.00023 0.00007 -0.00198 -0.00184 1.91446 A8 1.89852 0.00012 0.00003 0.00289 0.00289 1.90141 A9 1.93585 0.00004 -0.00146 0.00714 0.00562 1.94147 A10 1.85814 0.00018 0.00282 -0.01455 -0.01183 1.84631 A11 1.97646 -0.00013 -0.00205 0.00997 0.00784 1.98429 A12 1.88251 -0.00030 0.00066 -0.00907 -0.00826 1.87425 A13 1.91346 0.00005 0.00391 -0.02016 -0.01622 1.89724 A14 1.89638 0.00021 -0.00443 0.02879 0.02436 1.92074 A15 1.93388 0.00001 -0.00100 0.00568 0.00468 1.93856 A16 1.99778 -0.00003 0.00019 -0.00081 -0.00071 1.99707 A17 2.16398 0.00020 0.00338 -0.01772 -0.01446 2.14952 A18 2.12137 -0.00018 -0.00356 0.01815 0.01445 2.13581 A19 1.90478 -0.00032 -0.00269 0.01053 0.00784 1.91262 A20 1.91290 0.00017 -0.00062 0.00392 0.00322 1.91612 A21 1.97343 0.00032 0.00097 -0.00106 0.00003 1.97346 A22 1.96775 0.00021 0.00045 0.00029 0.00071 1.96846 A23 1.88091 -0.00021 0.00043 -0.00489 -0.00446 1.87644 A24 1.82417 -0.00015 0.00169 -0.00982 -0.00821 1.81596 A25 1.91602 -0.00034 0.00162 -0.01024 -0.00880 1.90722 A26 1.90621 0.00001 0.00455 -0.02482 -0.02024 1.88597 A27 1.97269 0.00031 0.00087 -0.00008 0.00102 1.97370 A28 1.96545 0.00019 -0.00204 0.01278 0.01066 1.97611 A29 1.82188 0.00028 -0.00006 0.00105 0.00083 1.82271 A30 1.88140 -0.00043 -0.00541 0.02370 0.01824 1.89964 A31 1.91650 0.00012 -0.00418 0.02311 0.01900 1.93550 A32 1.89537 0.00010 0.00315 -0.01549 -0.01234 1.88303 A33 1.91171 -0.00004 -0.00062 0.00274 0.00201 1.91372 A34 1.86137 -0.00009 -0.00102 0.00450 0.00350 1.86487 A35 1.94307 -0.00010 0.00141 -0.00822 -0.00692 1.93615 A36 1.93474 0.00003 0.00125 -0.00658 -0.00530 1.92944 A37 1.91062 0.00010 0.00080 -0.00372 -0.00294 1.90768 A38 1.91377 0.00021 0.00115 -0.00377 -0.00267 1.91110 A39 1.90151 -0.00021 -0.00342 0.01563 0.01224 1.91375 A40 1.94157 -0.00013 0.00142 -0.00773 -0.00637 1.93521 A41 1.93540 0.00005 0.00021 -0.00104 -0.00080 1.93460 A42 1.86005 -0.00003 -0.00029 0.00124 0.00093 1.86099 A43 1.91706 -0.00006 -0.00189 0.01078 0.00688 1.92395 A44 2.24993 -0.00029 0.00049 -0.00276 -0.00407 2.24587 A45 2.11588 0.00039 0.00134 -0.00577 -0.00625 2.10963 A46 1.91797 -0.00023 -0.00112 0.00594 0.00184 1.91982 A47 2.24717 0.00020 -0.00063 0.00668 0.00348 2.25064 A48 2.11779 0.00006 0.00185 -0.00990 -0.01054 2.10724 A49 1.94343 0.00018 0.00129 -0.00567 -0.00458 1.93885 D1 -1.01869 -0.00016 -0.00245 0.00552 0.00307 -1.01562 D2 -3.12176 -0.00007 -0.00319 0.01124 0.00801 -3.11374 D3 1.01566 -0.00001 -0.00255 0.00856 0.00597 1.02163 D4 2.12262 0.00001 -0.00694 0.04113 0.03430 2.15692 D5 0.01955 0.00010 -0.00768 0.04685 0.03924 0.05880 D6 -2.12621 0.00016 -0.00704 0.04417 0.03720 -2.08901 D7 -0.00929 0.00016 0.00335 -0.00805 -0.00471 -0.01400 D8 -3.13957 0.00010 -0.00369 0.02960 0.02556 -3.11401 D9 3.13259 -0.00001 0.00801 -0.04466 -0.03636 3.09623 D10 0.00231 -0.00008 0.00096 -0.00700 -0.00608 -0.00377 D11 -1.18471 -0.00015 0.00571 -0.03289 -0.02717 -1.21188 D12 0.97801 0.00002 0.00411 -0.02298 -0.01887 0.95913 D13 3.00539 0.00013 0.00641 -0.03330 -0.02698 2.97841 D14 0.95340 -0.00006 0.00743 -0.04191 -0.03447 0.91894 D15 3.11612 0.00011 0.00583 -0.03200 -0.02617 3.08995 D16 -1.13968 0.00022 0.00812 -0.04231 -0.03428 -1.17396 D17 3.07472 -0.00007 0.00570 -0.03252 -0.02687 3.04785 D18 -1.04575 0.00009 0.00410 -0.02261 -0.01857 -1.06432 D19 0.98163 0.00020 0.00640 -0.03293 -0.02668 0.95495 D20 -0.95241 -0.00010 -0.00177 0.00930 0.00749 -0.94492 D21 -3.08693 -0.00015 -0.00480 0.02373 0.01895 -3.06798 D22 1.16671 -0.00011 -0.00315 0.01547 0.01235 1.17906 D23 1.05422 0.00012 -0.00219 0.01143 0.00912 1.06334 D24 -1.08029 0.00008 -0.00522 0.02586 0.02058 -1.05971 D25 -3.10984 0.00011 -0.00357 0.01760 0.01397 -3.09586 D26 -3.11963 -0.00006 -0.00299 0.01531 0.01225 -3.10737 D27 1.02905 -0.00011 -0.00602 0.02973 0.02371 1.05276 D28 -1.00050 -0.00007 -0.00437 0.02148 0.01711 -0.98339 D29 1.02908 -0.00019 -0.00532 0.02196 0.01668 1.04575 D30 -2.12352 -0.00012 0.00150 -0.01493 -0.01354 -2.13706 D31 3.13300 -0.00008 0.00021 -0.00690 -0.00669 3.12631 D32 -0.01960 -0.00002 0.00703 -0.04380 -0.03691 -0.05651 D33 -1.00361 -0.00037 -0.00194 0.00040 -0.00152 -1.00514 D34 2.12697 -0.00031 0.00488 -0.03649 -0.03174 2.09523 D35 -0.96467 0.00007 0.00590 -0.03296 -0.02705 -0.99172 D36 1.19819 0.00009 0.00750 -0.04032 -0.03269 1.16551 D37 -2.99077 -0.00024 0.00437 -0.02757 -0.02301 -3.01378 D38 -3.10866 0.00009 0.00431 -0.02435 -0.02021 -3.12887 D39 -0.94580 0.00011 0.00592 -0.03171 -0.02584 -0.97164 D40 1.14842 -0.00022 0.00279 -0.01896 -0.01616 1.13226 D41 1.05872 -0.00009 0.00593 -0.03689 -0.03100 1.02772 D42 -3.06160 -0.00006 0.00753 -0.04425 -0.03664 -3.09824 D43 -0.96738 -0.00040 0.00440 -0.03150 -0.02696 -0.99434 D44 3.10034 0.00022 -0.00335 0.02145 0.01810 3.11844 D45 -1.15368 0.00024 -0.00511 0.03083 0.02567 -1.12801 D46 0.96149 0.00030 -0.00200 0.01486 0.01288 0.97437 D47 1.09274 0.00007 -0.00473 0.02849 0.02395 1.11669 D48 3.12190 0.00008 -0.00649 0.03788 0.03152 -3.12976 D49 -1.04612 0.00015 -0.00338 0.02191 0.01873 -1.02739 D50 -1.01048 -0.00014 -0.00612 0.03145 0.02531 -0.98517 D51 1.01868 -0.00013 -0.00788 0.04084 0.03289 1.05157 D52 3.13385 -0.00006 -0.00477 0.02487 0.02009 -3.12924 D53 -0.01093 0.00004 -0.00580 0.03474 0.02887 0.01794 D54 -2.13882 0.00013 -0.01140 0.06512 0.05380 -2.08502 D55 2.10834 0.00038 -0.00396 0.02992 0.02599 2.13433 D56 2.11445 -0.00011 -0.00937 0.05119 0.04174 2.15619 D57 -0.01343 -0.00001 -0.01497 0.08157 0.06667 0.05324 D58 -2.04946 0.00024 -0.00752 0.04637 0.03886 -2.01060 D59 -2.13077 -0.00034 -0.00761 0.03960 0.03188 -2.09889 D60 2.02453 -0.00024 -0.01321 0.06999 0.05681 2.08134 D61 -0.01151 0.00000 -0.00576 0.03479 0.02901 0.01750 D62 -2.07984 0.00028 0.00600 0.02586 0.03190 -2.04794 D63 1.08842 -0.00113 -0.01601 -0.07242 -0.08831 1.00011 D64 2.09664 0.00062 0.00848 0.01668 0.02512 2.12175 D65 -1.01829 -0.00078 -0.01354 -0.08160 -0.09510 -1.11339 D66 -0.00046 0.00056 0.00686 0.02384 0.03065 0.03018 D67 -3.11539 -0.00085 -0.01516 -0.07445 -0.08957 3.07823 D68 2.10162 -0.00064 0.00541 -0.09553 -0.09030 2.01132 D69 -1.06448 0.00079 0.01394 0.03377 0.04771 -1.01676 D70 0.02031 -0.00057 0.00302 -0.08375 -0.08072 -0.06041 D71 3.13740 0.00086 0.01155 0.04554 0.05730 -3.08849 D72 -2.07319 -0.00073 0.00794 -0.11046 -0.10258 -2.17577 D73 1.04390 0.00070 0.01647 0.01883 0.03544 1.07934 D74 -0.00752 -0.00012 0.00311 -0.01766 -0.01454 -0.02205 D75 2.11029 0.00012 0.00602 -0.02991 -0.02391 2.08638 D76 -2.10606 0.00004 0.00671 -0.03402 -0.02734 -2.13339 D77 -2.13047 -0.00017 0.00786 -0.04320 -0.03527 -2.16574 D78 -0.01267 0.00007 0.01078 -0.05546 -0.04465 -0.05731 D79 2.05417 -0.00001 0.01146 -0.05956 -0.04807 2.00610 D80 2.08369 -0.00001 0.00741 -0.03924 -0.03180 2.05189 D81 -2.08169 0.00024 0.01032 -0.05150 -0.04118 -2.12287 D82 -0.01486 0.00015 0.01101 -0.05561 -0.04460 -0.05946 D83 0.01387 -0.00096 -0.00524 -0.08051 -0.08550 -0.07163 D84 3.13120 0.00031 0.01481 0.00896 0.02384 -3.12815 D85 -0.02181 0.00097 0.00130 0.10451 0.10543 0.08361 D86 -3.14104 -0.00034 -0.00648 -0.01379 -0.01961 3.12254 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.184608 0.001800 NO RMS Displacement 0.026249 0.001200 NO Predicted change in Energy=-3.929819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093758 0.592796 -0.473388 2 6 0 -0.612028 0.451579 -0.196486 3 6 0 -1.471175 2.898226 -0.244914 4 6 0 -2.535877 1.853763 -0.508358 5 1 0 -2.742600 -0.270890 -0.601776 6 1 0 -3.579376 2.114058 -0.671487 7 6 0 0.128046 1.248375 -1.326949 8 1 0 0.007814 0.727572 -2.281661 9 6 0 -0.392494 2.701509 -1.368775 10 1 0 -0.847385 2.968675 -2.325155 11 1 0 -1.842728 3.926097 -0.291345 12 1 0 -0.280507 -0.590473 -0.202675 13 6 0 -0.852366 2.589883 1.147719 14 1 0 -0.054647 3.301234 1.386897 15 1 0 -1.634486 2.725622 1.900498 16 6 0 -0.318973 1.127244 1.171384 17 1 0 0.759811 1.107867 1.365405 18 1 0 -0.791506 0.553680 1.973554 19 6 0 1.621176 1.397998 -1.071673 20 6 0 0.848699 3.554919 -1.159873 21 8 0 1.953162 2.740700 -0.933952 22 8 0 0.936522 4.742825 -1.066697 23 8 0 2.438682 0.543858 -0.901335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513982 0.000000 3 C 2.398920 2.593562 0.000000 4 C 1.336686 2.400954 1.514561 0.000000 5 H 1.087857 2.285948 3.433244 2.136730 0.000000 6 H 2.135543 3.434330 2.289409 1.087775 2.528444 7 C 2.468758 1.568611 2.539747 2.851854 3.327860 8 H 2.775720 2.192790 3.323776 3.298981 3.373976 9 C 2.853539 2.546496 1.570132 2.460301 3.866062 10 H 3.259952 3.304905 2.172896 2.719336 4.129971 11 H 3.347693 3.687262 1.093950 2.195932 4.303584 12 H 2.182038 1.093534 3.686529 3.339824 2.514620 13 C 2.856116 2.537124 1.554807 2.473594 3.849381 14 H 3.867075 3.307312 2.198130 3.441462 4.892849 15 H 3.224161 3.257920 2.158531 2.715738 4.058125 16 C 2.478058 1.553536 2.543590 2.874722 3.312528 17 H 3.433557 2.179945 3.282653 3.863794 4.247075 18 H 2.772168 2.179842 3.298552 3.300444 3.334517 19 C 3.847990 2.578538 3.535088 4.219731 4.695586 20 C 4.231251 3.562661 2.578801 3.843665 5.276904 21 O 4.604690 3.516266 3.496523 4.595569 5.588398 22 O 5.172751 4.644358 3.142432 4.551480 6.236138 23 O 4.552861 3.132436 4.610956 5.159120 5.253497 6 7 8 9 10 6 H 0.000000 7 C 3.863162 0.000000 8 H 4.169285 1.094151 0.000000 9 C 3.314744 1.544120 2.211342 0.000000 10 H 3.305868 2.215246 2.399125 1.092231 0.000000 11 H 2.538492 3.482330 4.197193 2.182579 2.458403 12 H 4.291481 2.193689 2.478418 3.494206 4.182560 13 C 3.312477 2.980744 3.996093 2.560602 3.493474 14 H 4.250888 3.407722 4.481736 2.840341 3.810297 15 H 3.282030 3.962978 4.917297 3.497324 4.305200 16 C 3.873010 2.540899 3.491425 2.989335 3.986963 17 H 4.897948 2.769051 3.743156 3.367972 4.434627 18 H 4.147679 3.495926 4.333129 3.992936 4.930945 19 C 5.264848 1.522166 2.125201 2.417080 3.183086 20 C 4.682142 2.422271 3.155850 1.520694 2.139688 21 O 5.574096 2.390089 3.106990 2.385940 3.135360 22 O 5.240223 3.596184 4.296614 2.454487 2.813121 23 O 6.223775 2.452861 2.801459 3.590197 4.324956 11 12 13 14 15 11 H 0.000000 12 H 4.779938 0.000000 13 C 2.199361 3.502178 0.000000 14 H 2.530649 4.209886 1.095254 0.000000 15 H 2.507724 4.153684 1.093990 1.758125 0.000000 16 C 3.506420 2.200016 1.557043 2.200579 2.194766 17 H 4.178570 2.534856 2.200653 2.339799 2.938726 18 H 4.196192 2.511211 2.198142 2.904510 2.330941 19 C 4.358764 2.885407 3.530538 3.532033 4.603881 20 C 2.852349 4.401773 3.024880 2.714117 4.027383 21 O 4.028261 4.076856 3.496725 3.119589 4.572259 22 O 2.998740 5.538209 3.569162 3.013424 4.414004 23 O 5.490182 3.028006 4.383587 4.365297 5.403800 16 17 18 19 20 16 C 0.000000 17 H 1.096264 0.000000 18 H 1.093498 1.756004 0.000000 19 C 2.978051 2.601053 3.975841 0.000000 20 C 3.562559 3.517526 4.638542 2.292773 0.000000 21 O 3.492603 3.062233 4.557394 1.389975 1.390623 22 O 4.433700 4.377130 5.456935 3.414182 1.194787 23 O 3.498737 2.876599 4.324256 1.194524 3.414876 21 22 23 21 O 0.000000 22 O 2.249374 0.000000 23 O 2.250091 4.462640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.343855 -0.624435 -0.687153 2 6 0 -1.133026 -1.286627 -0.064629 3 6 0 -1.092667 1.305976 -0.006817 4 6 0 -2.319610 0.711876 -0.666780 5 1 0 -3.175063 -1.200197 -1.088433 6 1 0 -3.128706 1.327581 -1.053466 7 6 0 0.115396 -0.760621 -0.855389 8 1 0 0.107173 -1.171690 -1.869353 9 6 0 0.133814 0.783270 -0.836175 10 1 0 0.082397 1.227030 -1.832870 11 1 0 -1.077883 2.399821 -0.010218 12 1 0 -1.173619 -2.377811 -0.123672 13 6 0 -1.030660 0.750596 1.444092 14 1 0 -0.146545 1.127607 1.969243 15 1 0 -1.904598 1.125357 1.985017 16 6 0 -1.035457 -0.806054 1.409482 17 1 0 -0.124439 -1.209828 1.866436 18 1 0 -1.876574 -1.205415 1.982870 19 6 0 1.437850 -1.153914 -0.212410 20 6 0 1.472750 1.138590 -0.208874 21 8 0 2.137641 -0.019046 0.180524 22 8 0 1.914412 2.215927 0.059075 23 8 0 1.846779 -2.246180 0.045696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2723908 0.9095462 0.6772911 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.9968067857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.60D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.010663 -0.000499 0.009406 Ang= -1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754600330 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0091 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 -0.000716070 -0.001822576 -0.000029013 2 6 0.000130308 -0.002015267 -0.002299215 3 6 0.001907105 0.002208334 -0.003549485 4 6 -0.002385861 0.001466762 0.001680149 5 1 0.001759298 -0.000198071 -0.000526454 6 1 0.001169677 0.001595468 -0.000086200 7 6 0.000816407 0.002793413 -0.001861116 8 1 -0.001429355 -0.000525050 0.000283879 9 6 -0.000069216 -0.003044142 0.001002895 10 1 0.000638272 0.000112880 -0.001384929 11 1 -0.000892879 -0.001079114 0.000873011 12 1 0.000844379 0.000829844 0.000319951 13 6 -0.000317022 -0.001565214 -0.000279704 14 1 -0.000159120 0.001063981 -0.000952259 15 1 0.000492779 0.000522925 0.000562131 16 6 0.001668526 0.002416744 -0.000875929 17 1 -0.000355942 -0.000412734 0.000590831 18 1 -0.000525006 -0.000791637 -0.000629998 19 6 -0.004168519 0.000756824 0.009349045 20 6 -0.002720027 -0.002820949 0.011272419 21 8 -0.000085923 -0.000473905 -0.006555551 22 8 -0.000435428 0.006705436 -0.004098411 23 8 0.004833617 -0.005723951 -0.002806048 ------------------------------------------------------------------- Cartesian Forces: Max 0.011272419 RMS 0.002738047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006995981 RMS 0.001254890 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 12 11 DE= 1.04D-03 DEPred=-3.93D-04 R=-2.65D+00 Trust test=-2.65D+00 RLast= 3.77D-01 DXMaxT set to 6.00D-01 ITU= -1 0 0 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78445. Iteration 1 RMS(Cart)= 0.02062704 RMS(Int)= 0.00057673 Iteration 2 RMS(Cart)= 0.00055571 RMS(Int)= 0.00008108 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00008108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86101 0.00020 0.00182 0.00000 0.00181 2.86282 R2 2.52597 0.00279 0.00261 0.00000 0.00259 2.52856 R3 2.05575 -0.00083 -0.00125 0.00000 -0.00125 2.05451 R4 2.96425 -0.00291 -0.00705 0.00000 -0.00707 2.95718 R5 2.06648 -0.00054 -0.00066 0.00000 -0.00066 2.06582 R6 2.93576 0.00005 0.00185 0.00000 0.00185 2.93761 R7 2.86210 -0.00051 0.00010 0.00000 0.00010 2.86220 R8 2.96712 -0.00252 -0.01385 0.00000 -0.01384 2.95328 R9 2.06727 -0.00075 -0.00160 0.00000 -0.00160 2.06567 R10 2.93816 -0.00062 0.00151 0.00000 0.00152 2.93968 R11 2.05560 -0.00073 -0.00113 0.00000 -0.00113 2.05447 R12 2.06765 0.00016 0.00019 0.00000 0.00019 2.06784 R13 2.91796 -0.00058 -0.00464 0.00000 -0.00463 2.91334 R14 2.87648 -0.00013 -0.00268 0.00000 -0.00269 2.87378 R15 2.06402 0.00097 0.00352 0.00000 0.00352 2.06754 R16 2.87369 -0.00077 0.00112 0.00000 0.00114 2.87483 R17 2.06973 0.00037 0.00325 0.00000 0.00325 2.07298 R18 2.06734 0.00010 -0.00007 0.00000 -0.00007 2.06727 R19 2.94238 0.00025 -0.00244 0.00000 -0.00242 2.93996 R20 2.07164 -0.00023 -0.00022 0.00000 -0.00022 2.07142 R21 2.06641 0.00018 0.00076 0.00000 0.00076 2.06717 R22 2.62667 0.00198 0.00446 0.00000 0.00444 2.63111 R23 2.25732 0.00700 0.00374 0.00000 0.00374 2.26106 R24 2.62790 0.00211 0.00238 0.00000 0.00237 2.63027 R25 2.25782 0.00632 0.00348 0.00000 0.00348 2.26130 A1 2.00038 -0.00034 -0.00167 0.00000 -0.00166 1.99872 A2 2.13089 -0.00130 -0.00766 0.00000 -0.00763 2.12326 A3 2.15148 0.00165 0.00968 0.00000 0.00971 2.16119 A4 1.85726 0.00069 -0.00077 0.00000 -0.00075 1.85651 A5 1.96552 0.00001 0.00444 0.00000 0.00444 1.96996 A6 1.88083 0.00038 0.00151 0.00000 0.00149 1.88232 A7 1.91446 0.00011 0.00145 0.00000 0.00143 1.91589 A8 1.90141 -0.00165 -0.00227 0.00000 -0.00226 1.89915 A9 1.94147 0.00040 -0.00441 0.00000 -0.00439 1.93707 A10 1.84631 0.00064 0.00928 0.00000 0.00930 1.85561 A11 1.98429 -0.00088 -0.00615 0.00000 -0.00613 1.97816 A12 1.87425 0.00058 0.00648 0.00000 0.00645 1.88070 A13 1.89724 0.00115 0.01272 0.00000 0.01272 1.90996 A14 1.92074 -0.00162 -0.01911 0.00000 -0.01911 1.90163 A15 1.93856 0.00007 -0.00367 0.00000 -0.00367 1.93489 A16 1.99707 -0.00033 0.00056 0.00000 0.00057 1.99765 A17 2.14952 0.00203 0.01134 0.00000 0.01137 2.16089 A18 2.13581 -0.00168 -0.01133 0.00000 -0.01131 2.12451 A19 1.91262 -0.00001 -0.00615 0.00000 -0.00615 1.90647 A20 1.91612 0.00031 -0.00252 0.00000 -0.00251 1.91361 A21 1.97346 -0.00149 -0.00003 0.00000 -0.00005 1.97341 A22 1.96846 -0.00052 -0.00056 0.00000 -0.00055 1.96791 A23 1.87644 0.00039 0.00350 0.00000 0.00350 1.87995 A24 1.81596 0.00131 0.00644 0.00000 0.00645 1.82241 A25 1.90722 0.00086 0.00691 0.00000 0.00694 1.91416 A26 1.88597 0.00065 0.01588 0.00000 0.01587 1.90184 A27 1.97370 -0.00161 -0.00080 0.00000 -0.00084 1.97287 A28 1.97611 -0.00101 -0.00836 0.00000 -0.00834 1.96777 A29 1.82271 0.00105 -0.00065 0.00000 -0.00062 1.82209 A30 1.89964 -0.00004 -0.01431 0.00000 -0.01430 1.88534 A31 1.93550 -0.00080 -0.01490 0.00000 -0.01492 1.92058 A32 1.88303 0.00016 0.00968 0.00000 0.00968 1.89271 A33 1.91372 0.00006 -0.00158 0.00000 -0.00156 1.91216 A34 1.86487 -0.00016 -0.00275 0.00000 -0.00275 1.86212 A35 1.93615 0.00067 0.00543 0.00000 0.00545 1.94160 A36 1.92944 0.00004 0.00416 0.00000 0.00415 1.93360 A37 1.90768 0.00024 0.00231 0.00000 0.00231 1.90999 A38 1.91110 -0.00009 0.00209 0.00000 0.00210 1.91320 A39 1.91375 -0.00059 -0.00960 0.00000 -0.00960 1.90415 A40 1.93521 0.00019 0.00499 0.00000 0.00500 1.94021 A41 1.93460 0.00023 0.00063 0.00000 0.00062 1.93522 A42 1.86099 -0.00002 -0.00073 0.00000 -0.00073 1.86026 A43 1.92395 -0.00213 -0.00540 0.00000 -0.00504 1.91891 A44 2.24587 0.00019 0.00319 0.00000 0.00353 2.24940 A45 2.10963 0.00221 0.00490 0.00000 0.00524 2.11488 A46 1.91982 -0.00168 -0.00145 0.00000 -0.00094 1.91888 A47 2.25064 -0.00071 -0.00273 0.00000 -0.00230 2.24835 A48 2.10724 0.00276 0.00827 0.00000 0.00870 2.11595 A49 1.93885 0.00163 0.00359 0.00000 0.00361 1.94247 D1 -1.01562 0.00063 -0.00241 0.00000 -0.00241 -1.01803 D2 -3.11374 0.00004 -0.00629 0.00000 -0.00628 -3.12002 D3 1.02163 -0.00074 -0.00469 0.00000 -0.00468 1.01696 D4 2.15692 0.00035 -0.02690 0.00000 -0.02692 2.13000 D5 0.05880 -0.00024 -0.03078 0.00000 -0.03080 0.02800 D6 -2.08901 -0.00102 -0.02918 0.00000 -0.02920 -2.11821 D7 -0.01400 0.00029 0.00370 0.00000 0.00370 -0.01030 D8 -3.11401 -0.00024 -0.02005 0.00000 -0.01999 -3.13399 D9 3.09623 0.00051 0.02852 0.00000 0.02847 3.12470 D10 -0.00377 -0.00001 0.00477 0.00000 0.00478 0.00101 D11 -1.21188 0.00003 0.02132 0.00000 0.02131 -1.19057 D12 0.95913 -0.00042 0.01481 0.00000 0.01481 0.97394 D13 2.97841 0.00052 0.02117 0.00000 0.02118 2.99959 D14 0.91894 0.00052 0.02704 0.00000 0.02704 0.94597 D15 3.08995 0.00008 0.02053 0.00000 0.02053 3.11048 D16 -1.17396 0.00101 0.02689 0.00000 0.02690 -1.14705 D17 3.04785 0.00004 0.02108 0.00000 0.02109 3.06893 D18 -1.06432 -0.00041 0.01457 0.00000 0.01458 -1.04974 D19 0.95495 0.00053 0.02093 0.00000 0.02095 0.97590 D20 -0.94492 0.00025 -0.00588 0.00000 -0.00587 -0.95079 D21 -3.06798 -0.00008 -0.01487 0.00000 -0.01487 -3.08285 D22 1.17906 0.00033 -0.00968 0.00000 -0.00969 1.16937 D23 1.06334 0.00042 -0.00715 0.00000 -0.00713 1.05621 D24 -1.05971 0.00008 -0.01614 0.00000 -0.01613 -1.07584 D25 -3.09586 0.00049 -0.01096 0.00000 -0.01095 -3.10681 D26 -3.10737 -0.00028 -0.00961 0.00000 -0.00960 -3.11698 D27 1.05276 -0.00061 -0.01860 0.00000 -0.01860 1.03416 D28 -0.98339 -0.00021 -0.01342 0.00000 -0.01342 -0.99682 D29 1.04575 -0.00137 -0.01308 0.00000 -0.01309 1.03266 D30 -2.13706 -0.00075 0.01062 0.00000 0.01065 -2.12642 D31 3.12631 -0.00003 0.00525 0.00000 0.00525 3.13156 D32 -0.05651 0.00059 0.02896 0.00000 0.02899 -0.02752 D33 -1.00514 -0.00010 0.00119 0.00000 0.00119 -1.00395 D34 2.09523 0.00052 0.02490 0.00000 0.02493 2.12016 D35 -0.99172 0.00027 0.02122 0.00000 0.02122 -0.97050 D36 1.16551 -0.00001 0.02564 0.00000 0.02562 1.19112 D37 -3.01378 -0.00063 0.01805 0.00000 0.01801 -2.99577 D38 -3.12887 0.00031 0.01585 0.00000 0.01588 -3.11298 D39 -0.97164 0.00002 0.02027 0.00000 0.02028 -0.95136 D40 1.13226 -0.00060 0.01268 0.00000 0.01268 1.14494 D41 1.02772 0.00050 0.02432 0.00000 0.02433 1.05205 D42 -3.09824 0.00022 0.02874 0.00000 0.02873 -3.06951 D43 -0.99434 -0.00040 0.02115 0.00000 0.02112 -0.97322 D44 3.11844 0.00063 -0.01420 0.00000 -0.01420 3.10424 D45 -1.12801 0.00009 -0.02014 0.00000 -0.02013 -1.14814 D46 0.97437 0.00028 -0.01010 0.00000 -0.01011 0.96426 D47 1.11669 0.00039 -0.01879 0.00000 -0.01882 1.09787 D48 -3.12976 -0.00015 -0.02473 0.00000 -0.02475 3.12867 D49 -1.02739 0.00004 -0.01469 0.00000 -0.01473 -1.04212 D50 -0.98517 -0.00003 -0.01986 0.00000 -0.01985 -1.00502 D51 1.05157 -0.00056 -0.02580 0.00000 -0.02578 1.02579 D52 -3.12924 -0.00038 -0.01576 0.00000 -0.01576 3.13819 D53 0.01794 0.00007 -0.02265 0.00000 -0.02264 -0.00470 D54 -2.08502 -0.00070 -0.04220 0.00000 -0.04222 -2.12723 D55 2.13433 -0.00079 -0.02039 0.00000 -0.02040 2.11394 D56 2.15619 -0.00007 -0.03274 0.00000 -0.03273 2.12347 D57 0.05324 -0.00084 -0.05230 0.00000 -0.05231 0.00093 D58 -2.01060 -0.00093 -0.03048 0.00000 -0.03048 -2.04109 D59 -2.09889 0.00091 -0.02501 0.00000 -0.02499 -2.12388 D60 2.08134 0.00014 -0.04457 0.00000 -0.04457 2.03677 D61 0.01750 0.00006 -0.02275 0.00000 -0.02275 -0.00525 D62 -2.04794 -0.00179 -0.02503 0.00000 -0.02504 -2.07297 D63 1.00011 0.00159 0.06928 0.00000 0.06926 1.06937 D64 2.12175 -0.00112 -0.01970 0.00000 -0.01970 2.10205 D65 -1.11339 0.00226 0.07460 0.00000 0.07460 -1.03879 D66 0.03018 -0.00137 -0.02404 0.00000 -0.02404 0.00615 D67 3.07823 0.00201 0.07026 0.00000 0.07026 -3.13469 D68 2.01132 0.00218 0.07084 0.00000 0.07088 2.08220 D69 -1.01676 -0.00181 -0.03743 0.00000 -0.03744 -1.05420 D70 -0.06041 0.00132 0.06332 0.00000 0.06332 0.00291 D71 -3.08849 -0.00267 -0.04495 0.00000 -0.04499 -3.13348 D72 -2.17577 0.00194 0.08047 0.00000 0.08049 -2.09528 D73 1.07934 -0.00205 -0.02780 0.00000 -0.02783 1.05151 D74 -0.02205 -0.00009 0.01140 0.00000 0.01140 -0.01065 D75 2.08638 0.00008 0.01876 0.00000 0.01876 2.10514 D76 -2.13339 0.00033 0.02144 0.00000 0.02145 -2.11195 D77 -2.16574 0.00042 0.02767 0.00000 0.02766 -2.13808 D78 -0.05731 0.00060 0.03502 0.00000 0.03502 -0.02230 D79 2.00610 0.00085 0.03771 0.00000 0.03770 2.04381 D80 2.05189 0.00017 0.02495 0.00000 0.02494 2.07683 D81 -2.12287 0.00034 0.03230 0.00000 0.03230 -2.09057 D82 -0.05946 0.00059 0.03499 0.00000 0.03499 -0.02447 D83 -0.07163 0.00226 0.06707 0.00000 0.06704 -0.00459 D84 -3.12815 -0.00071 -0.01870 0.00000 -0.01871 3.13632 D85 0.08361 -0.00222 -0.08270 0.00000 -0.08265 0.00096 D86 3.12254 0.00116 0.01538 0.00000 0.01528 3.13782 Item Value Threshold Converged? Maximum Force 0.006996 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.144756 0.001800 NO RMS Displacement 0.020598 0.001200 NO Predicted change in Energy=-8.451325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093252 0.583634 -0.470886 2 6 0 -0.610595 0.453146 -0.188504 3 6 0 -1.484154 2.894753 -0.246709 4 6 0 -2.542645 1.843419 -0.508130 5 1 0 -2.724261 -0.288756 -0.621764 6 1 0 -3.580418 2.110323 -0.691826 7 6 0 0.125058 1.249616 -1.316898 8 1 0 -0.010915 0.731546 -2.271100 9 6 0 -0.392061 2.701643 -1.347805 10 1 0 -0.812700 2.980298 -2.318608 11 1 0 -1.868765 3.916988 -0.291290 12 1 0 -0.268442 -0.585109 -0.185428 13 6 0 -0.855874 2.599493 1.145414 14 1 0 -0.055106 3.318864 1.356674 15 1 0 -1.623268 2.749920 1.910408 16 6 0 -0.323589 1.137967 1.177207 17 1 0 0.752913 1.113182 1.382323 18 1 0 -0.806498 0.564397 1.973720 19 6 0 1.619968 1.385207 -1.072948 20 6 0 0.848335 3.550063 -1.111294 21 8 0 1.963035 2.730029 -0.961939 22 8 0 0.940750 4.741202 -1.043723 23 8 0 2.446489 0.525293 -0.977936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514938 0.000000 3 C 2.400526 2.593826 0.000000 4 C 1.338058 2.401632 1.514612 0.000000 5 H 1.087198 2.281603 3.437042 2.142911 0.000000 6 H 2.142722 3.437938 2.282056 1.087177 2.548234 7 C 2.465800 1.564872 2.537980 2.850149 3.311860 8 H 2.756588 2.185024 3.308785 3.279326 3.335202 9 C 2.854645 2.539188 1.562808 2.463050 3.861188 10 H 3.286015 3.311297 2.179664 2.750098 4.149706 11 H 3.345728 3.686700 1.093105 2.191078 4.304575 12 H 2.185721 1.093184 3.686617 3.342736 2.511824 13 C 2.864825 2.538958 1.555610 2.480132 3.867270 14 H 3.869819 3.302800 2.189265 3.441262 4.904440 15 H 3.253343 3.272019 2.166445 2.741592 4.105805 16 C 2.480968 1.554516 2.541799 2.874410 3.321906 17 H 3.437362 2.182269 3.291232 3.868819 4.251180 18 H 2.762644 2.173929 3.289389 3.287808 3.337996 19 C 3.846167 2.574178 3.549221 4.225675 4.677397 20 C 4.226436 3.545549 2.572439 3.843851 5.266841 21 O 4.615366 3.522211 3.524457 4.614452 5.585653 22 O 5.178676 4.639558 3.150359 4.562680 6.237854 23 O 4.568342 3.158191 4.647470 5.181663 5.246540 6 7 8 9 10 6 H 0.000000 7 C 3.855137 0.000000 8 H 4.139624 1.094253 0.000000 9 C 3.308411 1.541671 2.208852 0.000000 10 H 3.326190 2.208637 2.387887 1.094095 0.000000 11 H 2.520758 3.484548 4.185486 2.184935 2.470360 12 H 4.300114 2.191183 2.479905 3.488429 4.190322 13 C 3.322331 2.974454 3.984439 2.538050 3.485158 14 H 4.252616 3.385592 4.456110 2.794406 3.767794 15 H 3.318304 3.965231 4.915132 3.483411 4.312154 16 C 3.878878 2.536593 3.486225 2.970767 3.981725 17 H 4.906540 2.774636 3.751877 3.359728 4.431045 18 H 4.146040 3.487906 4.321966 3.971411 4.925515 19 C 5.264510 1.520740 2.126646 2.420085 3.164469 20 C 4.675751 2.420219 3.166623 1.521295 2.131027 21 O 5.584520 2.386582 3.099083 2.386666 3.099660 22 O 5.242738 3.595990 4.299938 2.455331 2.792973 23 O 6.238412 2.455316 2.784537 3.595924 4.294969 11 12 13 14 15 11 H 0.000000 12 H 4.779237 0.000000 13 C 2.196784 3.501129 0.000000 14 H 2.522478 4.202927 1.096975 0.000000 15 H 2.503955 4.165392 1.093955 1.757683 0.000000 16 C 3.502429 2.197454 1.555762 2.204678 2.196620 17 H 4.187541 2.526895 2.203052 2.349168 2.933261 18 H 4.183126 2.504553 2.197758 2.921032 2.334016 19 C 4.380886 2.869830 3.539126 3.528168 4.613180 20 C 2.861760 4.382244 2.983395 2.638280 3.984938 21 O 4.067103 4.070945 3.521963 3.129790 4.594816 22 O 3.023054 5.528869 3.550647 2.962545 4.389337 23 O 5.531409 3.038405 4.440329 4.417287 5.463919 16 17 18 19 20 16 C 0.000000 17 H 1.096149 0.000000 18 H 1.093900 1.755755 0.000000 19 C 2.983578 2.618041 3.980409 0.000000 20 C 3.525457 3.487926 4.601085 2.298585 0.000000 21 O 3.512727 3.094213 4.580215 1.392323 1.391876 22 O 4.417508 4.368468 5.440913 3.424164 1.196627 23 O 3.562771 2.963889 4.392690 1.196501 3.423612 21 22 23 21 O 0.000000 22 O 2.257559 0.000000 23 O 2.257176 4.477216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.334330 -0.680954 -0.677053 2 6 0 -1.113547 -1.300571 -0.028361 3 6 0 -1.123493 1.293181 -0.045240 4 6 0 -2.336188 0.657015 -0.692318 5 1 0 -3.135592 -1.291995 -1.085231 6 1 0 -3.139698 1.256078 -1.113567 7 6 0 0.125200 -0.773705 -0.826322 8 1 0 0.113256 -1.200780 -1.833722 9 6 0 0.120384 0.767947 -0.832177 10 1 0 0.104860 1.187075 -1.842690 11 1 0 -1.138958 2.385725 -0.076667 12 1 0 -1.129651 -2.393428 -0.049708 13 6 0 -1.045853 0.782247 1.422016 14 1 0 -0.156079 1.191614 1.916055 15 1 0 -1.912791 1.165367 1.968253 16 6 0 -1.030533 -0.773410 1.431683 17 1 0 -0.122293 -1.157304 1.910502 18 1 0 -1.875560 -1.168088 2.003326 19 6 0 1.451388 -1.145738 -0.181754 20 6 0 1.441404 1.152825 -0.183246 21 8 0 2.151244 0.007100 0.164264 22 8 0 1.878629 2.244567 0.037777 23 8 0 1.903367 -2.232579 0.032971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2711870 0.9070826 0.6740668 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5133390153 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002279 -0.000130 0.001970 Ang= -0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.008383 0.000369 -0.007436 Ang= 1.28 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755727886 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0091 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 -0.000074920 -0.000789924 -0.000557789 2 6 -0.000576219 -0.000833512 -0.000867506 3 6 0.000442519 0.000615917 -0.000788287 4 6 -0.001026800 0.000652114 0.000738532 5 1 0.000615718 0.000058519 0.000106251 6 1 0.000466055 0.000412998 0.000248920 7 6 -0.000346134 0.000740754 0.001333502 8 1 -0.000113046 -0.000212189 0.000193992 9 6 0.000704929 -0.001205352 0.001198557 10 1 0.000360456 0.000245402 -0.000152570 11 1 -0.000332193 -0.000366246 0.000204291 12 1 0.000374365 0.000423199 0.000015585 13 6 -0.000113070 -0.000075566 -0.000092955 14 1 -0.000577434 -0.000233862 -0.000208101 15 1 0.000213993 0.000110684 0.000271970 16 6 0.000529951 0.000790147 -0.000474265 17 1 -0.000034004 -0.000079099 0.000425176 18 1 -0.000178234 -0.000223189 -0.000270664 19 6 -0.000308411 0.000699404 -0.001553003 20 6 -0.000337068 -0.000741470 -0.001261698 21 8 -0.000599015 -0.000158567 0.000496987 22 8 -0.000199706 0.002104908 0.000326799 23 8 0.001108270 -0.001935073 0.000666276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104908 RMS 0.000675373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210141 RMS 0.000347679 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 12 11 13 ITU= 0 -1 0 0 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00516 0.00650 0.01072 0.01207 Eigenvalues --- 0.01473 0.01960 0.02118 0.02906 0.03258 Eigenvalues --- 0.03789 0.03969 0.04542 0.04644 0.04773 Eigenvalues --- 0.05032 0.05054 0.05264 0.05368 0.05628 Eigenvalues --- 0.05690 0.06577 0.07579 0.07872 0.07921 Eigenvalues --- 0.08255 0.09031 0.09304 0.09527 0.10607 Eigenvalues --- 0.12021 0.15413 0.15965 0.16207 0.19201 Eigenvalues --- 0.21656 0.23478 0.24586 0.24927 0.25118 Eigenvalues --- 0.25983 0.26271 0.27132 0.27965 0.28297 Eigenvalues --- 0.28778 0.29397 0.30495 0.35343 0.36743 Eigenvalues --- 0.37151 0.37226 0.37230 0.37230 0.37233 Eigenvalues --- 0.37241 0.37251 0.37287 0.37526 0.38099 Eigenvalues --- 0.44409 0.80278 0.85093 RFO step: Lambda=-1.10777831D-04 EMin= 4.92800541D-03 Quartic linear search produced a step of 0.00256. Iteration 1 RMS(Cart)= 0.00457782 RMS(Int)= 0.00002007 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86282 -0.00014 0.00000 0.00063 0.00064 2.86346 R2 2.52856 0.00085 0.00000 0.00235 0.00235 2.53091 R3 2.05451 -0.00042 0.00000 -0.00113 -0.00113 2.05338 R4 2.95718 -0.00077 0.00000 -0.00394 -0.00393 2.95325 R5 2.06582 -0.00028 0.00000 -0.00085 -0.00085 2.06497 R6 2.93761 0.00000 0.00000 0.00079 0.00079 2.93839 R7 2.86220 -0.00018 0.00000 0.00013 0.00012 2.86232 R8 2.95328 0.00016 0.00001 -0.00070 -0.00069 2.95259 R9 2.06567 -0.00023 0.00000 -0.00073 -0.00073 2.06494 R10 2.93968 -0.00026 0.00000 -0.00098 -0.00098 2.93869 R11 2.05447 -0.00039 0.00000 -0.00105 -0.00105 2.05342 R12 2.06784 -0.00005 0.00000 -0.00018 -0.00018 2.06765 R13 2.91334 -0.00001 0.00000 -0.00269 -0.00269 2.91065 R14 2.87378 0.00006 0.00000 -0.00047 -0.00047 2.87332 R15 2.06754 0.00006 0.00000 0.00027 0.00027 2.06781 R16 2.87483 -0.00027 0.00000 -0.00094 -0.00094 2.87389 R17 2.07298 -0.00061 0.00000 -0.00106 -0.00106 2.07192 R18 2.06727 0.00006 0.00000 -0.00004 -0.00004 2.06723 R19 2.93996 -0.00009 0.00000 -0.00068 -0.00068 2.93929 R20 2.07142 0.00005 0.00000 -0.00004 -0.00004 2.07138 R21 2.06717 0.00000 0.00000 -0.00009 -0.00009 2.06708 R22 2.63111 0.00054 0.00000 0.00193 0.00193 2.63304 R23 2.26106 0.00221 0.00000 0.00243 0.00243 2.26349 R24 2.63027 0.00052 0.00000 0.00181 0.00181 2.63207 R25 2.26130 0.00210 0.00000 0.00228 0.00228 2.26358 A1 1.99872 -0.00012 0.00000 -0.00020 -0.00024 1.99848 A2 2.12326 -0.00042 0.00001 -0.00260 -0.00261 2.12064 A3 2.16119 0.00054 -0.00001 0.00273 0.00271 2.16390 A4 1.85651 0.00033 0.00000 -0.00029 -0.00029 1.85621 A5 1.96996 0.00006 0.00000 0.00382 0.00382 1.97378 A6 1.88232 -0.00008 0.00000 -0.00113 -0.00113 1.88118 A7 1.91589 -0.00015 0.00000 -0.00176 -0.00177 1.91412 A8 1.89915 -0.00027 0.00000 -0.00012 -0.00012 1.89903 A9 1.93707 0.00012 0.00000 -0.00058 -0.00058 1.93649 A10 1.85561 0.00028 -0.00001 0.00382 0.00381 1.85942 A11 1.97816 -0.00030 0.00000 -0.00267 -0.00267 1.97549 A12 1.88070 -0.00010 0.00000 -0.00323 -0.00325 1.87745 A13 1.90996 0.00029 -0.00001 0.00413 0.00413 1.91408 A14 1.90163 -0.00020 0.00001 -0.00224 -0.00222 1.89941 A15 1.93489 0.00002 0.00000 0.00019 0.00019 1.93508 A16 1.99765 -0.00010 0.00000 0.00006 0.00002 1.99767 A17 2.16089 0.00060 -0.00001 0.00320 0.00320 2.16409 A18 2.12451 -0.00050 0.00001 -0.00319 -0.00317 2.12134 A19 1.90647 -0.00025 0.00000 -0.00437 -0.00436 1.90210 A20 1.91361 0.00020 0.00000 0.00025 0.00024 1.91386 A21 1.97341 -0.00008 0.00000 0.00212 0.00212 1.97553 A22 1.96791 0.00005 0.00000 0.00006 0.00005 1.96795 A23 1.87995 -0.00008 0.00000 0.00062 0.00062 1.88057 A24 1.82241 0.00017 0.00000 0.00168 0.00168 1.82409 A25 1.91416 -0.00007 0.00000 0.00203 0.00202 1.91618 A26 1.90184 0.00014 -0.00001 0.00169 0.00168 1.90352 A27 1.97287 -0.00011 0.00000 0.00149 0.00148 1.97435 A28 1.96777 -0.00007 0.00001 -0.00168 -0.00168 1.96609 A29 1.82209 0.00044 0.00000 0.00144 0.00145 1.82354 A30 1.88534 -0.00033 0.00001 -0.00513 -0.00512 1.88021 A31 1.92058 -0.00008 0.00001 -0.00196 -0.00194 1.91864 A32 1.89271 0.00011 -0.00001 0.00296 0.00295 1.89566 A33 1.91216 -0.00002 0.00000 -0.00073 -0.00074 1.91143 A34 1.86212 -0.00010 0.00000 -0.00158 -0.00158 1.86055 A35 1.94160 0.00006 0.00000 0.00129 0.00129 1.94289 A36 1.93360 0.00003 0.00000 0.00005 0.00005 1.93364 A37 1.90999 0.00013 0.00000 0.00178 0.00177 1.91176 A38 1.91320 0.00014 0.00000 0.00419 0.00418 1.91739 A39 1.90415 -0.00029 0.00001 -0.00543 -0.00542 1.89873 A40 1.94021 -0.00006 0.00000 0.00157 0.00155 1.94176 A41 1.93522 0.00009 0.00000 -0.00114 -0.00114 1.93409 A42 1.86026 -0.00002 0.00000 -0.00113 -0.00112 1.85914 A43 1.91891 -0.00054 0.00000 -0.00263 -0.00264 1.91627 A44 2.24940 -0.00026 0.00000 -0.00036 -0.00038 2.24902 A45 2.11488 0.00080 0.00000 0.00299 0.00297 2.11785 A46 1.91888 -0.00057 0.00000 -0.00223 -0.00223 1.91665 A47 2.24835 -0.00008 0.00000 -0.00037 -0.00037 2.24797 A48 2.11595 0.00065 0.00000 0.00258 0.00257 2.11851 A49 1.94247 0.00051 0.00000 0.00173 0.00173 1.94419 D1 -1.01803 0.00001 0.00000 -0.00866 -0.00866 -1.02668 D2 -3.12002 -0.00005 0.00000 -0.00854 -0.00853 -3.12855 D3 1.01696 -0.00017 0.00000 -0.00951 -0.00950 1.00746 D4 2.13000 0.00009 0.00002 0.00372 0.00372 2.13372 D5 0.02800 0.00003 0.00002 0.00384 0.00385 0.03185 D6 -2.11821 -0.00010 0.00002 0.00288 0.00288 -2.11533 D7 -0.01030 0.00019 0.00000 0.01432 0.01432 0.00401 D8 -3.13399 0.00002 0.00001 0.01023 0.01024 -3.12375 D9 3.12470 0.00011 -0.00002 0.00161 0.00156 3.12627 D10 0.00101 -0.00006 0.00000 -0.00248 -0.00251 -0.00150 D11 -1.19057 -0.00011 -0.00002 0.00252 0.00251 -1.18806 D12 0.97394 -0.00008 -0.00001 -0.00015 -0.00017 0.97377 D13 2.99959 0.00021 -0.00001 0.00338 0.00337 3.00296 D14 0.94597 0.00007 -0.00002 0.00595 0.00593 0.95190 D15 3.11048 0.00010 -0.00001 0.00327 0.00325 3.11373 D16 -1.14705 0.00039 -0.00002 0.00681 0.00679 -1.14026 D17 3.06893 -0.00005 -0.00001 0.00406 0.00404 3.07297 D18 -1.04974 -0.00002 -0.00001 0.00138 0.00136 -1.04838 D19 0.97590 0.00027 -0.00001 0.00492 0.00490 0.98081 D20 -0.95079 -0.00002 0.00000 -0.00283 -0.00282 -0.95362 D21 -3.08285 -0.00013 0.00001 -0.00861 -0.00860 -3.09145 D22 1.16937 -0.00001 0.00001 -0.00652 -0.00651 1.16286 D23 1.05621 0.00018 0.00001 -0.00383 -0.00383 1.05239 D24 -1.07584 0.00008 0.00001 -0.00961 -0.00960 -1.08545 D25 -3.10681 0.00019 0.00001 -0.00752 -0.00751 -3.11433 D26 -3.11698 -0.00011 0.00001 -0.00647 -0.00646 -3.12344 D27 1.03416 -0.00022 0.00001 -0.01224 -0.01224 1.02192 D28 -0.99682 -0.00010 0.00001 -0.01016 -0.01015 -1.00696 D29 1.03266 -0.00044 0.00001 -0.01386 -0.01385 1.01881 D30 -2.12642 -0.00027 -0.00001 -0.00979 -0.00981 -2.13623 D31 3.13156 -0.00007 0.00000 -0.00775 -0.00776 3.12380 D32 -0.02752 0.00011 -0.00002 -0.00369 -0.00372 -0.03125 D33 -1.00395 -0.00031 0.00000 -0.01162 -0.01161 -1.01556 D34 2.12016 -0.00013 -0.00002 -0.00755 -0.00757 2.11258 D35 -0.97050 0.00011 -0.00001 0.00311 0.00311 -0.96739 D36 1.19112 0.00008 -0.00002 0.00345 0.00345 1.19457 D37 -2.99577 -0.00032 -0.00001 -0.00091 -0.00091 -2.99667 D38 -3.11298 0.00013 -0.00001 0.00163 0.00162 -3.11137 D39 -0.95136 0.00010 -0.00001 0.00198 0.00196 -0.94940 D40 1.14494 -0.00030 -0.00001 -0.00239 -0.00240 1.14253 D41 1.05205 0.00004 -0.00002 0.00024 0.00022 1.05227 D42 -3.06951 0.00001 -0.00002 0.00058 0.00056 -3.06895 D43 -0.97322 -0.00039 -0.00001 -0.00378 -0.00380 -0.97702 D44 3.10424 0.00031 0.00001 -0.00044 -0.00043 3.10381 D45 -1.14814 0.00020 0.00001 -0.00172 -0.00171 -1.14985 D46 0.96426 0.00030 0.00001 -0.00028 -0.00028 0.96398 D47 1.09787 0.00014 0.00001 -0.00207 -0.00206 1.09581 D48 3.12867 0.00003 0.00002 -0.00336 -0.00334 3.12533 D49 -1.04212 0.00012 0.00001 -0.00191 -0.00191 -1.04402 D50 -1.00502 -0.00012 0.00001 -0.00587 -0.00585 -1.01087 D51 1.02579 -0.00022 0.00002 -0.00715 -0.00713 1.01865 D52 3.13819 -0.00013 0.00001 -0.00571 -0.00570 3.13248 D53 -0.00470 0.00004 0.00002 0.00079 0.00080 -0.00389 D54 -2.12723 -0.00005 0.00003 -0.00168 -0.00164 -2.12888 D55 2.11394 0.00012 0.00001 0.00443 0.00445 2.11839 D56 2.12347 -0.00010 0.00002 -0.00459 -0.00457 2.11889 D57 0.00093 -0.00019 0.00004 -0.00706 -0.00702 -0.00609 D58 -2.04109 -0.00002 0.00002 -0.00095 -0.00093 -2.04201 D59 -2.12388 -0.00007 0.00002 -0.00282 -0.00280 -2.12668 D60 2.03677 -0.00016 0.00003 -0.00528 -0.00525 2.03152 D61 -0.00525 0.00001 0.00002 0.00083 0.00085 -0.00440 D62 -2.07297 -0.00016 0.00002 -0.00109 -0.00108 -2.07406 D63 1.06937 -0.00055 -0.00005 -0.01208 -0.01213 1.05724 D64 2.10205 0.00025 0.00001 0.00263 0.00264 2.10469 D65 -1.03879 -0.00013 -0.00005 -0.00836 -0.00841 -1.04720 D66 0.00615 0.00014 0.00002 0.00139 0.00141 0.00756 D67 -3.13469 -0.00024 -0.00005 -0.00960 -0.00964 3.13885 D68 2.08220 -0.00004 -0.00005 0.00131 0.00126 2.08346 D69 -1.05420 0.00024 0.00003 0.00696 0.00699 -1.04722 D70 0.00291 -0.00017 -0.00004 -0.00284 -0.00289 0.00002 D71 -3.13348 0.00011 0.00003 0.00280 0.00283 -3.13065 D72 -2.09528 -0.00016 -0.00006 0.00084 0.00079 -2.09449 D73 1.05151 0.00012 0.00002 0.00649 0.00651 1.05802 D74 -0.01065 -0.00011 -0.00001 0.00497 0.00496 -0.00569 D75 2.10514 0.00011 -0.00001 0.01242 0.01241 2.11755 D76 -2.11195 0.00010 -0.00002 0.01129 0.01127 -2.10068 D77 -2.13808 -0.00004 -0.00002 0.00708 0.00706 -2.13102 D78 -0.02230 0.00019 -0.00002 0.01454 0.01451 -0.00778 D79 2.04381 0.00018 -0.00003 0.01340 0.01337 2.05718 D80 2.07683 0.00003 -0.00002 0.00820 0.00818 2.08501 D81 -2.09057 0.00026 -0.00002 0.01565 0.01563 -2.07494 D82 -0.02447 0.00025 -0.00002 0.01451 0.01449 -0.00998 D83 -0.00459 -0.00026 -0.00005 -0.00334 -0.00340 -0.00799 D84 3.13632 0.00009 0.00001 0.00665 0.00668 -3.14019 D85 0.00096 0.00027 0.00006 0.00393 0.00399 0.00495 D86 3.13782 0.00002 -0.00001 -0.00122 -0.00124 3.13658 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.029076 0.001800 NO RMS Displacement 0.004579 0.001200 NO Predicted change in Energy=-5.563877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091592 0.583004 -0.476111 2 6 0 -0.609000 0.453043 -0.191347 3 6 0 -1.484172 2.895268 -0.247523 4 6 0 -2.543819 1.843374 -0.502300 5 1 0 -2.719893 -0.290904 -0.625181 6 1 0 -3.582000 2.112822 -0.676440 7 6 0 0.126673 1.250282 -1.316299 8 1 0 -0.012279 0.731242 -2.269434 9 6 0 -0.390969 2.700624 -1.346724 10 1 0 -0.808467 2.978702 -2.319207 11 1 0 -1.871909 3.915951 -0.291095 12 1 0 -0.262470 -0.583286 -0.188159 13 6 0 -0.855059 2.600502 1.143747 14 1 0 -0.053286 3.319014 1.351170 15 1 0 -1.618705 2.753965 1.911849 16 6 0 -0.326097 1.138152 1.175549 17 1 0 0.748144 1.108771 1.391510 18 1 0 -0.818087 0.563943 1.965954 19 6 0 1.621931 1.384361 -1.075211 20 6 0 0.847874 3.551520 -1.114194 21 8 0 1.963014 2.730693 -0.963555 22 8 0 0.937247 4.744025 -1.045264 23 8 0 2.446927 0.522049 -0.972779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515276 0.000000 3 C 2.401619 2.594907 0.000000 4 C 1.339301 2.402757 1.514676 0.000000 5 H 1.086601 2.279812 3.438216 2.145052 0.000000 6 H 2.145179 3.439319 2.279709 1.086621 2.554164 7 C 2.464117 1.562793 2.538323 2.854099 3.309960 8 H 2.749823 2.179889 3.307205 3.281509 3.328592 9 C 2.852087 2.536543 1.562441 2.466312 3.859243 10 H 3.283715 3.308554 2.180692 2.757094 4.148928 11 H 3.345300 3.687360 1.092718 2.188983 4.304454 12 H 2.188341 1.092736 3.687332 3.345433 2.513047 13 C 2.867621 2.540590 1.555089 2.476817 3.868714 14 H 3.870322 3.301812 2.186965 3.437386 4.903904 15 H 3.261755 3.276764 2.168168 2.741009 4.113438 16 C 2.480552 1.554931 2.540419 2.868939 3.318899 17 H 3.439264 2.185692 3.295638 3.868227 4.248931 18 H 2.754243 2.170244 3.283020 3.272212 3.325900 19 C 3.845952 2.574028 3.551871 4.229941 4.675520 20 C 4.226073 3.546080 2.572980 3.846525 5.266148 21 O 4.614108 3.521256 3.524610 4.616453 5.583383 22 O 5.178020 4.640320 3.149216 4.563596 6.237119 23 O 4.566021 3.155010 4.648840 5.184092 5.241923 6 7 8 9 10 6 H 0.000000 7 C 3.861043 0.000000 8 H 4.145999 1.094156 0.000000 9 C 3.313227 1.540250 2.207547 0.000000 10 H 3.337802 2.206297 2.384842 1.094238 0.000000 11 H 2.514792 3.485852 4.185024 2.187363 2.474385 12 H 4.304265 2.187717 2.474325 3.484659 4.186554 13 C 3.314682 2.972998 3.981735 2.535320 3.483857 14 H 4.244753 3.380448 4.450508 2.788381 3.762683 15 H 3.311319 3.965898 4.914788 3.482596 4.313795 16 C 3.870497 2.535129 3.483097 2.967724 3.979149 17 H 4.902518 2.781812 3.758095 3.365931 4.437240 18 H 4.125589 3.483793 4.314606 3.965056 4.918715 19 C 5.269780 1.520493 2.126823 2.420338 3.161691 20 C 4.678169 2.420056 3.166766 1.520797 2.126885 21 O 5.586715 2.384993 3.099178 2.385153 3.095223 22 O 5.242409 3.596766 4.301467 2.455712 2.790486 23 O 6.242303 2.455995 2.787969 3.597176 4.294835 11 12 13 14 15 11 H 0.000000 12 H 4.779542 0.000000 13 C 2.196170 3.501663 0.000000 14 H 2.522055 4.200147 1.096414 0.000000 15 H 2.503455 4.169731 1.093932 1.756183 0.000000 16 C 3.500964 2.197065 1.555404 2.204865 2.196321 17 H 4.192385 2.525817 2.203839 2.351401 2.929059 18 H 4.176215 2.503007 2.196580 2.924602 2.332406 19 C 4.385283 2.865216 3.540940 3.526551 4.615200 20 C 2.864877 4.380299 2.983741 2.635179 3.984601 21 O 4.069849 4.066506 3.521250 3.125626 4.593169 22 O 3.024208 5.527584 3.549481 2.958836 4.386085 23 O 5.534945 3.029559 4.438780 4.413029 5.461859 16 17 18 19 20 16 C 0.000000 17 H 1.096127 0.000000 18 H 1.093851 1.754965 0.000000 19 C 2.986864 2.631381 3.984402 0.000000 20 C 3.527815 3.500788 4.603081 2.301578 0.000000 21 O 3.514539 3.106907 4.583814 1.393346 1.392834 22 O 4.419318 4.380490 5.442583 3.428852 1.197834 23 O 3.561540 2.969844 4.392975 1.197787 3.428508 21 22 23 21 O 0.000000 22 O 2.261057 0.000000 23 O 2.261054 4.484358 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.331337 -0.682547 -0.682029 2 6 0 -1.111153 -1.301483 -0.030776 3 6 0 -1.123551 1.293352 -0.045748 4 6 0 -2.339058 0.656722 -0.687225 5 1 0 -3.130892 -1.296085 -1.088211 6 1 0 -3.144912 1.258017 -1.099278 7 6 0 0.126947 -0.773568 -0.824965 8 1 0 0.112058 -1.200466 -1.832295 9 6 0 0.120634 0.766659 -0.830490 10 1 0 0.108418 1.184354 -1.841796 11 1 0 -1.142869 2.385450 -0.077077 12 1 0 -1.122463 -2.393976 -0.050785 13 6 0 -1.045018 0.782456 1.420921 14 1 0 -0.153726 1.190892 1.911739 15 1 0 -1.908734 1.166872 1.971290 16 6 0 -1.032606 -0.772875 1.429435 17 1 0 -0.130994 -1.160392 1.917719 18 1 0 -1.884359 -1.165309 1.992481 19 6 0 1.453719 -1.146863 -0.182917 20 6 0 1.441906 1.154683 -0.185121 21 8 0 2.151706 0.008166 0.163688 22 8 0 1.876102 2.248773 0.036800 23 8 0 1.901639 -2.235512 0.038226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698642 0.9076680 0.6736302 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4127804117 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 0.000165 -0.000171 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755779430 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0091 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 -0.000270923 0.000347114 0.000605896 2 6 -0.000170284 0.000043545 -0.000594353 3 6 0.000060680 -0.000007407 0.000059339 4 6 0.000203418 -0.000554285 -0.000430898 5 1 0.000141077 -0.000076221 0.000013843 6 1 0.000082069 0.000142271 -0.000012203 7 6 -0.000164035 0.000174696 0.000295765 8 1 0.000046349 -0.000021490 -0.000122436 9 6 0.000213020 -0.000221532 0.000043514 10 1 -0.000060213 0.000120976 -0.000066089 11 1 -0.000058151 -0.000044378 -0.000010684 12 1 0.000041129 0.000035945 0.000069185 13 6 0.000101464 0.000044941 0.000090814 14 1 -0.000128862 -0.000143945 -0.000036585 15 1 0.000052839 0.000075889 0.000137341 16 6 0.000005646 0.000138000 0.000035859 17 1 0.000029824 -0.000038597 -0.000005908 18 1 -0.000102074 -0.000108218 0.000026238 19 6 0.000173331 -0.000074600 -0.000018956 20 6 -0.000207130 0.000236831 -0.000054381 21 8 0.000090032 -0.000039755 -0.000014748 22 8 0.000149076 -0.000344941 -0.000021770 23 8 -0.000228281 0.000315161 0.000011218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605896 RMS 0.000186801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382194 RMS 0.000082500 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 12 11 13 14 DE= -5.15D-05 DEPred=-5.56D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 1.0091D+00 1.9683D-01 Trust test= 9.26D-01 RLast= 6.56D-02 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 0 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00479 0.00518 0.00650 0.01081 0.01227 Eigenvalues --- 0.01677 0.01955 0.02128 0.02935 0.03260 Eigenvalues --- 0.03670 0.04012 0.04539 0.04727 0.04782 Eigenvalues --- 0.05013 0.05062 0.05247 0.05346 0.05629 Eigenvalues --- 0.05682 0.06612 0.07557 0.07895 0.07921 Eigenvalues --- 0.08261 0.08914 0.09125 0.09509 0.10625 Eigenvalues --- 0.11963 0.15331 0.15953 0.16140 0.19026 Eigenvalues --- 0.21490 0.23260 0.24466 0.24867 0.25084 Eigenvalues --- 0.26164 0.26303 0.27249 0.27975 0.28253 Eigenvalues --- 0.28790 0.29422 0.30488 0.35679 0.36671 Eigenvalues --- 0.37145 0.37187 0.37230 0.37230 0.37233 Eigenvalues --- 0.37237 0.37256 0.37295 0.37367 0.37969 Eigenvalues --- 0.45062 0.80275 0.87444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.57721140D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93525 0.06475 Iteration 1 RMS(Cart)= 0.00149995 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86346 -0.00014 -0.00004 -0.00076 -0.00080 2.86265 R2 2.53091 -0.00035 -0.00015 -0.00038 -0.00053 2.53038 R3 2.05338 -0.00002 0.00007 -0.00023 -0.00016 2.05322 R4 2.95325 -0.00005 0.00025 -0.00040 -0.00014 2.95311 R5 2.06497 -0.00002 0.00005 -0.00018 -0.00012 2.06485 R6 2.93839 0.00003 -0.00005 -0.00001 -0.00006 2.93834 R7 2.86232 0.00005 -0.00001 0.00029 0.00028 2.86260 R8 2.95259 0.00002 0.00004 -0.00032 -0.00027 2.95232 R9 2.06494 -0.00002 0.00005 -0.00016 -0.00011 2.06483 R10 2.93869 0.00012 0.00006 0.00051 0.00058 2.93927 R11 2.05342 -0.00004 0.00007 -0.00026 -0.00019 2.05322 R12 2.06765 0.00011 0.00001 0.00025 0.00026 2.06792 R13 2.91065 -0.00022 0.00017 -0.00090 -0.00073 2.90992 R14 2.87332 0.00002 0.00003 0.00005 0.00008 2.87340 R15 2.06781 0.00011 -0.00002 0.00030 0.00028 2.06809 R16 2.87389 -0.00002 0.00006 -0.00027 -0.00021 2.87368 R17 2.07192 -0.00020 0.00007 -0.00067 -0.00060 2.07132 R18 2.06723 0.00007 0.00000 0.00018 0.00018 2.06742 R19 2.93929 -0.00010 0.00004 -0.00013 -0.00009 2.93920 R20 2.07138 0.00003 0.00000 0.00007 0.00007 2.07145 R21 2.06708 0.00012 0.00001 0.00029 0.00029 2.06737 R22 2.63304 -0.00016 -0.00013 -0.00010 -0.00022 2.63282 R23 2.26349 -0.00038 -0.00016 0.00001 -0.00015 2.26334 R24 2.63207 -0.00006 -0.00012 0.00012 0.00001 2.63208 R25 2.26358 -0.00033 -0.00015 0.00003 -0.00012 2.26346 A1 1.99848 -0.00001 0.00002 -0.00044 -0.00043 1.99805 A2 2.12064 -0.00015 0.00017 -0.00111 -0.00094 2.11971 A3 2.16390 0.00017 -0.00018 0.00163 0.00145 2.16535 A4 1.85621 0.00008 0.00002 0.00202 0.00204 1.85825 A5 1.97378 0.00001 -0.00025 0.00088 0.00063 1.97442 A6 1.88118 -0.00005 0.00007 -0.00187 -0.00180 1.87939 A7 1.91412 0.00001 0.00011 -0.00022 -0.00011 1.91402 A8 1.89903 0.00003 0.00001 0.00014 0.00015 1.89918 A9 1.93649 -0.00007 0.00004 -0.00087 -0.00084 1.93566 A10 1.85942 -0.00004 -0.00025 -0.00046 -0.00071 1.85871 A11 1.97549 0.00002 0.00017 -0.00100 -0.00082 1.97467 A12 1.87745 -0.00001 0.00021 0.00079 0.00100 1.87845 A13 1.91408 -0.00003 -0.00027 0.00060 0.00033 1.91441 A14 1.89941 0.00009 0.00014 -0.00016 -0.00002 1.89940 A15 1.93508 -0.00002 -0.00001 0.00022 0.00021 1.93529 A16 1.99767 0.00004 0.00000 0.00032 0.00031 1.99798 A17 2.16409 0.00014 -0.00021 0.00126 0.00105 2.16514 A18 2.12134 -0.00018 0.00021 -0.00163 -0.00142 2.11992 A19 1.90210 -0.00002 0.00028 -0.00037 -0.00009 1.90202 A20 1.91386 0.00003 -0.00002 0.00083 0.00081 1.91467 A21 1.97553 0.00006 -0.00014 0.00001 -0.00013 1.97540 A22 1.96795 0.00001 0.00000 -0.00004 -0.00004 1.96791 A23 1.88057 -0.00002 -0.00004 -0.00033 -0.00037 1.88019 A24 1.82409 -0.00006 -0.00011 -0.00010 -0.00020 1.82389 A25 1.91618 -0.00005 -0.00013 -0.00076 -0.00089 1.91529 A26 1.90352 0.00000 -0.00011 -0.00013 -0.00024 1.90328 A27 1.97435 0.00005 -0.00010 0.00091 0.00081 1.97516 A28 1.96609 0.00003 0.00011 0.00074 0.00085 1.96694 A29 1.82354 0.00003 -0.00009 0.00049 0.00040 1.82394 A30 1.88021 -0.00004 0.00033 -0.00119 -0.00086 1.87935 A31 1.91864 0.00003 0.00013 -0.00070 -0.00057 1.91807 A32 1.89566 0.00010 -0.00019 0.00149 0.00130 1.89697 A33 1.91143 -0.00012 0.00005 -0.00017 -0.00013 1.91130 A34 1.86055 -0.00005 0.00010 -0.00074 -0.00064 1.85991 A35 1.94289 0.00003 -0.00008 -0.00047 -0.00055 1.94234 A36 1.93364 0.00002 0.00000 0.00062 0.00061 1.93426 A37 1.91176 0.00003 -0.00011 -0.00017 -0.00029 1.91147 A38 1.91739 -0.00003 -0.00027 0.00054 0.00027 1.91766 A39 1.89873 -0.00006 0.00035 -0.00136 -0.00101 1.89772 A40 1.94176 0.00000 -0.00010 0.00064 0.00054 1.94231 A41 1.93409 0.00003 0.00007 0.00020 0.00027 1.93436 A42 1.85914 0.00002 0.00007 0.00011 0.00019 1.85932 A43 1.91627 0.00009 0.00017 -0.00008 0.00009 1.91636 A44 2.24902 0.00002 0.00002 -0.00007 -0.00004 2.24898 A45 2.11785 -0.00011 -0.00019 0.00013 -0.00007 2.11778 A46 1.91665 0.00003 0.00014 -0.00039 -0.00025 1.91640 A47 2.24797 0.00018 0.00002 0.00064 0.00066 2.24863 A48 2.11851 -0.00021 -0.00017 -0.00026 -0.00042 2.11809 A49 1.94419 -0.00009 -0.00011 0.00008 -0.00003 1.94416 D1 -1.02668 0.00013 0.00056 0.00548 0.00604 -1.02064 D2 -3.12855 0.00007 0.00055 0.00389 0.00444 -3.12412 D3 1.00746 0.00019 0.00062 0.00576 0.00637 1.01383 D4 2.13372 0.00000 -0.00024 0.00087 0.00064 2.13436 D5 0.03185 -0.00007 -0.00025 -0.00072 -0.00097 0.03088 D6 -2.11533 0.00005 -0.00019 0.00115 0.00096 -2.11436 D7 0.00401 -0.00018 -0.00093 -0.00635 -0.00728 -0.00327 D8 -3.12375 -0.00010 -0.00066 -0.00241 -0.00307 -3.12682 D9 3.12627 -0.00004 -0.00010 -0.00165 -0.00174 3.12452 D10 -0.00150 0.00004 0.00016 0.00229 0.00247 0.00096 D11 -1.18806 -0.00003 -0.00016 -0.00132 -0.00148 -1.18954 D12 0.97377 -0.00002 0.00001 -0.00107 -0.00106 0.97271 D13 3.00296 -0.00003 -0.00022 -0.00064 -0.00086 3.00209 D14 0.95190 0.00003 -0.00038 0.00086 0.00048 0.95238 D15 3.11373 0.00004 -0.00021 0.00111 0.00090 3.11463 D16 -1.14026 0.00003 -0.00044 0.00153 0.00109 -1.13917 D17 3.07297 -0.00003 -0.00026 -0.00026 -0.00052 3.07245 D18 -1.04838 -0.00001 -0.00009 -0.00001 -0.00010 -1.04848 D19 0.98081 -0.00003 -0.00032 0.00041 0.00010 0.98090 D20 -0.95362 -0.00007 0.00018 -0.00285 -0.00266 -0.95628 D21 -3.09145 -0.00008 0.00056 -0.00389 -0.00333 -3.09478 D22 1.16286 -0.00005 0.00042 -0.00355 -0.00313 1.15973 D23 1.05239 0.00001 0.00025 -0.00138 -0.00114 1.05125 D24 -1.08545 0.00000 0.00062 -0.00242 -0.00180 -1.08725 D25 -3.11433 0.00003 0.00049 -0.00209 -0.00160 -3.11593 D26 -3.12344 0.00000 0.00042 -0.00211 -0.00169 -3.12512 D27 1.02192 -0.00001 0.00079 -0.00315 -0.00236 1.01956 D28 -1.00696 0.00002 0.00066 -0.00281 -0.00216 -1.00912 D29 1.01881 0.00012 0.00090 0.00437 0.00527 1.02408 D30 -2.13623 0.00005 0.00064 0.00056 0.00120 -2.13503 D31 3.12380 0.00006 0.00050 0.00420 0.00471 3.12850 D32 -0.03125 -0.00001 0.00024 0.00039 0.00064 -0.03061 D33 -1.01556 0.00004 0.00075 0.00440 0.00515 -1.01041 D34 2.11258 -0.00003 0.00049 0.00059 0.00109 2.11367 D35 -0.96739 0.00003 -0.00020 -0.00022 -0.00042 -0.96781 D36 1.19457 0.00003 -0.00022 0.00012 -0.00010 1.19447 D37 -2.99667 0.00000 0.00006 -0.00090 -0.00084 -2.99751 D38 -3.11137 0.00005 -0.00010 0.00093 0.00082 -3.11054 D39 -0.94940 0.00005 -0.00013 0.00127 0.00114 -0.94826 D40 1.14253 0.00003 0.00016 0.00025 0.00040 1.14294 D41 1.05227 0.00004 -0.00001 0.00038 0.00037 1.05264 D42 -3.06895 0.00004 -0.00004 0.00072 0.00069 -3.06827 D43 -0.97702 0.00001 0.00025 -0.00029 -0.00005 -0.97706 D44 3.10381 -0.00003 0.00003 -0.00288 -0.00285 3.10096 D45 -1.14985 -0.00002 0.00011 -0.00330 -0.00319 -1.15304 D46 0.96398 -0.00001 0.00002 -0.00173 -0.00171 0.96227 D47 1.09581 -0.00003 0.00013 -0.00267 -0.00253 1.09328 D48 3.12533 -0.00002 0.00022 -0.00309 -0.00287 3.12246 D49 -1.04402 0.00000 0.00012 -0.00152 -0.00139 -1.04541 D50 -1.01087 -0.00003 0.00038 -0.00344 -0.00306 -1.01393 D51 1.01865 -0.00002 0.00046 -0.00386 -0.00340 1.01525 D52 3.13248 -0.00001 0.00037 -0.00229 -0.00192 3.13056 D53 -0.00389 0.00002 -0.00005 0.00010 0.00004 -0.00385 D54 -2.12888 0.00004 0.00011 0.00030 0.00041 -2.12847 D55 2.11839 0.00006 -0.00029 0.00106 0.00077 2.11916 D56 2.11889 0.00001 0.00030 0.00019 0.00048 2.11938 D57 -0.00609 0.00004 0.00045 0.00039 0.00085 -0.00524 D58 -2.04201 0.00006 0.00006 0.00115 0.00121 -2.04080 D59 -2.12668 -0.00004 0.00018 -0.00029 -0.00011 -2.12679 D60 2.03152 -0.00001 0.00034 -0.00009 0.00025 2.03177 D61 -0.00440 0.00001 -0.00005 0.00067 0.00062 -0.00378 D62 -2.07406 -0.00004 0.00007 -0.00160 -0.00153 -2.07559 D63 1.05724 -0.00003 0.00079 -0.00421 -0.00342 1.05381 D64 2.10469 -0.00004 -0.00017 -0.00091 -0.00108 2.10361 D65 -1.04720 -0.00003 0.00054 -0.00352 -0.00297 -1.05018 D66 0.00756 -0.00001 -0.00009 -0.00065 -0.00074 0.00681 D67 3.13885 0.00000 0.00062 -0.00326 -0.00263 3.13622 D68 2.08346 -0.00002 -0.00008 -0.00063 -0.00071 2.08275 D69 -1.04722 -0.00003 -0.00045 0.00063 0.00018 -1.04704 D70 0.00002 0.00000 0.00019 -0.00051 -0.00032 -0.00030 D71 -3.13065 0.00000 -0.00018 0.00075 0.00056 -3.13009 D72 -2.09449 -0.00003 -0.00005 -0.00105 -0.00110 -2.09559 D73 1.05802 -0.00003 -0.00042 0.00021 -0.00021 1.05781 D74 -0.00569 -0.00003 -0.00032 0.00144 0.00112 -0.00457 D75 2.11755 -0.00004 -0.00080 0.00243 0.00162 2.11917 D76 -2.10068 0.00001 -0.00073 0.00311 0.00238 -2.09829 D77 -2.13102 0.00000 -0.00046 0.00274 0.00229 -2.12874 D78 -0.00778 -0.00001 -0.00094 0.00373 0.00279 -0.00499 D79 2.05718 0.00003 -0.00087 0.00441 0.00355 2.06073 D80 2.08501 0.00003 -0.00053 0.00357 0.00304 2.08805 D81 -2.07494 0.00002 -0.00101 0.00456 0.00354 -2.07140 D82 -0.00998 0.00007 -0.00094 0.00524 0.00430 -0.00568 D83 -0.00799 0.00001 0.00022 0.00035 0.00057 -0.00741 D84 -3.14019 0.00000 -0.00043 0.00273 0.00230 -3.13789 D85 0.00495 -0.00001 -0.00026 0.00011 -0.00015 0.00481 D86 3.13658 0.00000 0.00008 -0.00103 -0.00095 3.13563 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007745 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-5.185874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092167 0.582407 -0.473236 2 6 0 -0.609286 0.453150 -0.191931 3 6 0 -1.484062 2.894927 -0.247633 4 6 0 -2.543230 1.842787 -0.504266 5 1 0 -2.719486 -0.292309 -0.621083 6 1 0 -3.580785 2.113530 -0.679486 7 6 0 0.126181 1.251194 -1.316340 8 1 0 -0.012312 0.732309 -2.269785 9 6 0 -0.390927 2.701313 -1.346881 10 1 0 -0.808724 2.980266 -2.319154 11 1 0 -1.872910 3.915141 -0.290839 12 1 0 -0.261771 -0.582782 -0.188826 13 6 0 -0.854533 2.599959 1.143747 14 1 0 -0.051760 3.317314 1.349624 15 1 0 -1.616506 2.755224 1.913286 16 6 0 -0.326625 1.137275 1.175472 17 1 0 0.747378 1.106462 1.392611 18 1 0 -0.820369 0.562507 1.964591 19 6 0 1.621464 1.385186 -1.075086 20 6 0 0.847841 3.552354 -1.115216 21 8 0 1.962875 2.731398 -0.964453 22 8 0 0.937813 4.744738 -1.046076 23 8 0 2.445911 0.522767 -0.970081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514852 0.000000 3 C 2.401757 2.594342 0.000000 4 C 1.339022 2.401829 1.514825 0.000000 5 H 1.086515 2.278777 3.438635 2.145541 0.000000 6 H 2.145428 3.438659 2.278886 1.086519 2.556034 7 C 2.465597 1.562716 2.537100 2.852228 3.311134 8 H 2.752427 2.179859 3.306367 3.279598 3.331194 9 C 2.854336 2.536893 1.562299 2.465659 3.861443 10 H 3.286999 3.309255 2.180496 2.756118 4.152614 11 H 3.344916 3.686721 1.092661 2.188500 4.304462 12 H 2.188356 1.092671 3.686721 3.344838 2.512286 13 C 2.866512 2.540270 1.555394 2.478095 3.867543 14 H 3.868565 3.300101 2.186580 3.437814 4.902023 15 H 3.262342 3.278106 2.169476 2.745163 4.114249 16 C 2.478559 1.554901 2.540517 2.869252 3.316188 17 H 3.437883 2.185893 3.296715 3.868904 4.246254 18 H 2.749703 2.169585 3.282469 3.271486 3.320100 19 C 3.846782 2.573888 3.550815 4.228465 4.675891 20 C 4.228046 3.546934 2.573458 3.846459 5.267962 21 O 4.615498 3.521821 3.524479 4.615884 5.584372 22 O 5.180147 4.641208 3.150364 4.564268 6.239255 23 O 4.565585 3.153505 4.646909 5.181792 5.240942 6 7 8 9 10 6 H 0.000000 7 C 3.858861 0.000000 8 H 4.143769 1.094294 0.000000 9 C 3.311510 1.539863 2.207278 0.000000 10 H 3.335275 2.206666 2.385376 1.094387 0.000000 11 H 2.512705 3.484916 4.184313 2.187437 2.473974 12 H 4.304265 2.187524 2.474284 3.484688 4.187214 13 C 3.315605 2.972036 3.981162 2.535435 3.484023 14 H 4.245044 3.377555 4.447913 2.786689 3.761187 15 H 3.315513 3.966050 4.915659 3.483337 4.314708 16 C 3.870852 2.535180 3.483186 2.968605 3.980132 17 H 4.903138 2.783029 3.759024 3.368102 4.439572 18 H 4.125131 3.483497 4.314131 3.965445 4.918959 19 C 5.267863 1.520535 2.126682 2.419872 3.161930 20 C 4.676837 2.420038 3.166315 1.520687 2.126255 21 O 5.585260 2.385010 3.098647 2.384857 3.094982 22 O 5.241695 3.596754 4.301138 2.455936 2.790069 23 O 6.239874 2.455941 2.788548 3.596622 4.295573 11 12 13 14 15 11 H 0.000000 12 H 4.778858 0.000000 13 C 2.196550 3.500994 0.000000 14 H 2.522916 4.197819 1.096096 0.000000 15 H 2.503860 4.170907 1.094029 1.755588 0.000000 16 C 3.501086 2.196386 1.555358 2.204189 2.196798 17 H 4.193876 2.524455 2.204220 2.351241 2.928731 18 H 4.175519 2.502183 2.196853 2.925389 2.333340 19 C 4.384788 2.864425 3.539697 3.523069 4.614306 20 C 2.865955 4.380501 2.984635 2.634381 3.985003 21 O 4.070412 4.066256 3.521302 3.123621 4.592812 22 O 3.026347 5.527780 3.550761 2.959083 4.386403 23 O 5.533696 3.027233 4.435755 4.407821 5.459020 16 17 18 19 20 16 C 0.000000 17 H 1.096166 0.000000 18 H 1.094006 1.755242 0.000000 19 C 2.986892 2.632726 3.984844 0.000000 20 C 3.529763 3.504523 4.605140 2.301461 0.000000 21 O 3.516009 3.110242 4.585829 1.393230 1.392838 22 O 4.421297 4.384121 5.444849 3.428529 1.197771 23 O 3.559209 2.967832 4.391180 1.197708 3.428307 21 22 23 21 O 0.000000 22 O 2.260742 0.000000 23 O 2.260842 4.483880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.334072 -0.678099 -0.680313 2 6 0 -1.113592 -1.299374 -0.032839 3 6 0 -1.121070 1.294931 -0.044535 4 6 0 -2.336850 0.660895 -0.688408 5 1 0 -3.134472 -1.290822 -1.085833 6 1 0 -3.140284 1.265163 -1.100570 7 6 0 0.125429 -0.772105 -0.825867 8 1 0 0.110331 -1.197900 -1.833810 9 6 0 0.122434 0.767751 -0.829746 10 1 0 0.110977 1.187467 -1.840385 11 1 0 -1.139608 2.387018 -0.074695 12 1 0 -1.125899 -2.391775 -0.053787 13 6 0 -1.043258 0.781996 1.421785 14 1 0 -0.150239 1.186849 1.911721 15 1 0 -1.904607 1.168549 1.974555 16 6 0 -1.034783 -0.773326 1.428250 17 1 0 -0.134916 -1.164336 1.917055 18 1 0 -1.888680 -1.164691 1.989091 19 6 0 1.451428 -1.148650 -0.184019 20 6 0 1.444631 1.152800 -0.184751 21 8 0 2.152109 0.004501 0.162934 22 8 0 1.881303 2.245524 0.038696 23 8 0 1.896041 -2.238331 0.038285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701248 0.9076235 0.6736429 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4413654453 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000424 0.000025 0.000922 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. SCF Done: E(RB3LYP) = -612.755783783 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0091 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 -0.000020837 0.000155249 -0.000212469 2 6 0.000033912 0.000036808 -0.000100775 3 6 0.000030675 -0.000022316 -0.000002496 4 6 -0.000004352 -0.000196173 0.000166596 5 1 0.000003428 -0.000042375 -0.000005658 6 1 -0.000024977 0.000049493 0.000006547 7 6 -0.000101151 -0.000005420 0.000025214 8 1 0.000023152 0.000012399 -0.000066052 9 6 0.000043856 -0.000018650 -0.000078500 10 1 -0.000054985 0.000010773 -0.000009899 11 1 -0.000019001 0.000011082 -0.000002771 12 1 0.000005826 -0.000021406 0.000017704 13 6 0.000012725 -0.000027951 -0.000027454 14 1 0.000013735 0.000015389 -0.000010714 15 1 0.000007659 0.000006750 0.000006666 16 6 0.000025771 0.000054415 0.000158322 17 1 0.000000756 0.000012147 0.000005785 18 1 -0.000026660 -0.000010003 0.000014529 19 6 0.000066014 -0.000044697 0.000223659 20 6 -0.000085013 0.000142933 0.000150703 21 8 0.000113253 -0.000059415 -0.000093739 22 8 0.000058355 -0.000236349 -0.000086392 23 8 -0.000102143 0.000177315 -0.000078805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236349 RMS 0.000081907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236474 RMS 0.000039519 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 12 11 13 14 15 DE= -4.35D-06 DEPred=-5.19D-06 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.0091D+00 6.8391D-02 Trust test= 8.39D-01 RLast= 2.28D-02 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 0 0 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00390 0.00518 0.00650 0.01098 0.01229 Eigenvalues --- 0.01887 0.02120 0.02376 0.02921 0.03248 Eigenvalues --- 0.03866 0.03920 0.04554 0.04757 0.04776 Eigenvalues --- 0.04998 0.05060 0.05251 0.05331 0.05620 Eigenvalues --- 0.05682 0.06642 0.07527 0.07905 0.07912 Eigenvalues --- 0.08334 0.08830 0.09126 0.09518 0.10629 Eigenvalues --- 0.11958 0.14841 0.15933 0.16061 0.19149 Eigenvalues --- 0.21324 0.23178 0.24346 0.24852 0.25102 Eigenvalues --- 0.26128 0.26304 0.27385 0.27975 0.28311 Eigenvalues --- 0.28858 0.29446 0.30392 0.35502 0.36649 Eigenvalues --- 0.37037 0.37179 0.37229 0.37230 0.37233 Eigenvalues --- 0.37236 0.37251 0.37277 0.37380 0.38124 Eigenvalues --- 0.44294 0.80296 0.87290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.61330075D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87442 0.12388 0.00170 Iteration 1 RMS(Cart)= 0.00165328 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86265 0.00004 0.00010 -0.00027 -0.00018 2.86248 R2 2.53038 -0.00010 0.00006 -0.00042 -0.00036 2.53002 R3 2.05322 0.00003 0.00002 0.00001 0.00003 2.05325 R4 2.95311 -0.00006 0.00002 -0.00034 -0.00031 2.95279 R5 2.06485 0.00002 0.00002 0.00000 0.00002 2.06487 R6 2.93834 0.00014 0.00001 0.00054 0.00055 2.93889 R7 2.86260 0.00004 -0.00004 0.00025 0.00022 2.86282 R8 2.95232 0.00002 0.00003 0.00016 0.00019 2.95251 R9 2.06483 0.00002 0.00001 0.00001 0.00002 2.06485 R10 2.93927 0.00000 -0.00007 -0.00004 -0.00011 2.93916 R11 2.05322 0.00004 0.00003 0.00000 0.00003 2.05325 R12 2.06792 0.00005 -0.00003 0.00020 0.00017 2.06808 R13 2.90992 -0.00007 0.00010 -0.00040 -0.00031 2.90961 R14 2.87340 0.00003 -0.00001 0.00012 0.00011 2.87350 R15 2.06809 0.00003 -0.00004 0.00014 0.00010 2.06819 R16 2.87368 0.00002 0.00003 -0.00006 -0.00003 2.87365 R17 2.07132 0.00002 0.00008 -0.00016 -0.00008 2.07124 R18 2.06742 0.00000 -0.00002 0.00007 0.00004 2.06746 R19 2.93920 -0.00004 0.00001 -0.00012 -0.00010 2.93910 R20 2.07145 0.00000 -0.00001 0.00004 0.00003 2.07148 R21 2.06737 0.00003 -0.00004 0.00016 0.00013 2.06750 R22 2.63282 -0.00011 0.00002 -0.00041 -0.00038 2.63244 R23 2.26334 -0.00020 0.00001 -0.00025 -0.00024 2.26310 R24 2.63208 0.00001 0.00000 0.00005 0.00004 2.63212 R25 2.26346 -0.00024 0.00001 -0.00029 -0.00027 2.26318 A1 1.99805 0.00001 0.00005 -0.00024 -0.00019 1.99786 A2 2.11971 -0.00003 0.00012 -0.00042 -0.00030 2.11940 A3 2.16535 0.00002 -0.00019 0.00065 0.00047 2.16582 A4 1.85825 -0.00003 -0.00026 0.00030 0.00004 1.85829 A5 1.97442 0.00000 -0.00009 0.00020 0.00012 1.97454 A6 1.87939 0.00002 0.00023 -0.00021 0.00002 1.87941 A7 1.91402 0.00000 0.00002 0.00000 0.00002 1.91404 A8 1.89918 0.00003 -0.00002 0.00017 0.00016 1.89934 A9 1.93566 -0.00001 0.00011 -0.00044 -0.00034 1.93532 A10 1.85871 -0.00001 0.00008 0.00015 0.00023 1.85894 A11 1.97467 0.00000 0.00011 -0.00042 -0.00031 1.97436 A12 1.87845 0.00001 -0.00012 0.00020 0.00008 1.87853 A13 1.91441 0.00001 -0.00005 0.00002 -0.00003 1.91439 A14 1.89940 0.00001 0.00001 -0.00003 -0.00003 1.89937 A15 1.93529 -0.00002 -0.00003 0.00010 0.00007 1.93536 A16 1.99798 -0.00001 -0.00004 0.00012 0.00008 1.99806 A17 2.16514 0.00005 -0.00014 0.00058 0.00045 2.16559 A18 2.11992 -0.00004 0.00018 -0.00068 -0.00050 2.11942 A19 1.90202 0.00001 0.00002 0.00026 0.00028 1.90230 A20 1.91467 0.00001 -0.00010 0.00025 0.00014 1.91482 A21 1.97540 0.00000 0.00001 -0.00007 -0.00006 1.97535 A22 1.96791 -0.00001 0.00001 -0.00019 -0.00018 1.96772 A23 1.88019 0.00000 0.00005 -0.00027 -0.00022 1.87997 A24 1.82389 -0.00001 0.00002 0.00000 0.00002 1.82391 A25 1.91529 -0.00001 0.00011 -0.00035 -0.00025 1.91504 A26 1.90328 -0.00001 0.00003 -0.00033 -0.00030 1.90298 A27 1.97516 0.00003 -0.00010 0.00037 0.00027 1.97543 A28 1.96694 0.00001 -0.00010 0.00057 0.00047 1.96741 A29 1.82394 -0.00004 -0.00005 -0.00007 -0.00012 1.82382 A30 1.87935 0.00001 0.00012 -0.00015 -0.00003 1.87932 A31 1.91807 -0.00001 0.00007 0.00000 0.00007 1.91814 A32 1.89697 -0.00001 -0.00017 0.00031 0.00014 1.89711 A33 1.91130 0.00002 0.00002 -0.00019 -0.00017 1.91113 A34 1.85991 0.00000 0.00008 -0.00020 -0.00012 1.85979 A35 1.94234 0.00000 0.00007 -0.00009 -0.00003 1.94231 A36 1.93426 -0.00001 -0.00008 0.00019 0.00011 1.93437 A37 1.91147 -0.00005 0.00003 -0.00010 -0.00007 1.91141 A38 1.91766 0.00001 -0.00004 0.00001 -0.00003 1.91762 A39 1.89772 0.00003 0.00014 -0.00011 0.00002 1.89774 A40 1.94231 0.00001 -0.00007 -0.00005 -0.00012 1.94219 A41 1.93436 0.00001 -0.00003 0.00015 0.00012 1.93448 A42 1.85932 0.00000 -0.00002 0.00011 0.00009 1.85941 A43 1.91636 0.00005 -0.00001 0.00015 0.00014 1.91650 A44 2.24898 0.00002 0.00001 0.00007 0.00007 2.24905 A45 2.11778 -0.00007 0.00000 -0.00021 -0.00020 2.11758 A46 1.91640 0.00005 0.00004 0.00014 0.00018 1.91658 A47 2.24863 0.00005 -0.00008 0.00038 0.00029 2.24893 A48 2.11809 -0.00010 0.00005 -0.00051 -0.00046 2.11763 A49 1.94416 -0.00006 0.00000 -0.00020 -0.00020 1.94396 D1 -1.02064 -0.00006 -0.00074 -0.00116 -0.00190 -1.02254 D2 -3.12412 -0.00004 -0.00054 -0.00148 -0.00203 -3.12614 D3 1.01383 -0.00004 -0.00078 -0.00091 -0.00169 1.01213 D4 2.13436 -0.00002 -0.00009 0.00002 -0.00007 2.13429 D5 0.03088 0.00000 0.00012 -0.00030 -0.00019 0.03069 D6 -2.11436 0.00001 -0.00013 0.00027 0.00015 -2.11422 D7 -0.00327 0.00006 0.00089 0.00213 0.00302 -0.00025 D8 -3.12682 0.00002 0.00037 0.00072 0.00109 -3.12574 D9 3.12452 0.00002 0.00022 0.00090 0.00112 3.12564 D10 0.00096 -0.00002 -0.00031 -0.00051 -0.00081 0.00015 D11 -1.18954 0.00002 0.00018 -0.00116 -0.00098 -1.19052 D12 0.97271 0.00001 0.00013 -0.00106 -0.00093 0.97178 D13 3.00209 0.00002 0.00010 -0.00095 -0.00085 3.00125 D14 0.95238 0.00000 -0.00007 -0.00073 -0.00080 0.95158 D15 3.11463 0.00000 -0.00012 -0.00063 -0.00075 3.11388 D16 -1.13917 0.00000 -0.00015 -0.00052 -0.00067 -1.13984 D17 3.07245 0.00000 0.00006 -0.00116 -0.00110 3.07135 D18 -1.04848 0.00000 0.00001 -0.00106 -0.00105 -1.04953 D19 0.98090 0.00000 -0.00002 -0.00095 -0.00097 0.97993 D20 -0.95628 0.00000 0.00034 -0.00214 -0.00180 -0.95808 D21 -3.09478 0.00001 0.00043 -0.00201 -0.00158 -3.09635 D22 1.15973 0.00000 0.00040 -0.00208 -0.00168 1.15805 D23 1.05125 -0.00001 0.00015 -0.00181 -0.00166 1.04959 D24 -1.08725 0.00000 0.00024 -0.00168 -0.00144 -1.08869 D25 -3.11593 -0.00001 0.00021 -0.00175 -0.00154 -3.11747 D26 -3.12512 -0.00001 0.00022 -0.00197 -0.00174 -3.12687 D27 1.01956 0.00001 0.00032 -0.00184 -0.00152 1.01804 D28 -1.00912 -0.00001 0.00029 -0.00191 -0.00162 -1.01074 D29 1.02408 -0.00004 -0.00064 -0.00125 -0.00189 1.02219 D30 -2.13503 0.00000 -0.00013 0.00013 0.00000 -2.13503 D31 3.12850 -0.00003 -0.00058 -0.00138 -0.00195 3.12655 D32 -0.03061 0.00000 -0.00007 0.00001 -0.00007 -0.03068 D33 -1.01041 -0.00005 -0.00063 -0.00138 -0.00201 -1.01242 D34 2.11367 -0.00001 -0.00012 0.00000 -0.00013 2.11354 D35 -0.96781 -0.00001 0.00005 -0.00101 -0.00096 -0.96877 D36 1.19447 -0.00001 0.00001 -0.00074 -0.00074 1.19374 D37 -2.99751 0.00002 0.00011 -0.00092 -0.00081 -2.99832 D38 -3.11054 -0.00001 -0.00011 -0.00060 -0.00071 -3.11125 D39 -0.94826 0.00000 -0.00015 -0.00034 -0.00048 -0.94875 D40 1.14294 0.00002 -0.00005 -0.00051 -0.00056 1.14238 D41 1.05264 0.00000 -0.00005 -0.00072 -0.00077 1.05187 D42 -3.06827 0.00001 -0.00009 -0.00045 -0.00054 -3.06881 D43 -0.97706 0.00003 0.00001 -0.00063 -0.00062 -0.97768 D44 3.10096 0.00000 0.00036 -0.00202 -0.00166 3.09930 D45 -1.15304 0.00000 0.00040 -0.00209 -0.00168 -1.15472 D46 0.96227 -0.00001 0.00022 -0.00178 -0.00156 0.96071 D47 1.09328 0.00001 0.00032 -0.00228 -0.00196 1.09132 D48 3.12246 0.00000 0.00037 -0.00234 -0.00198 3.12048 D49 -1.04541 0.00000 0.00018 -0.00204 -0.00186 -1.04727 D50 -1.01393 0.00000 0.00039 -0.00235 -0.00195 -1.01589 D51 1.01525 -0.00001 0.00044 -0.00241 -0.00197 1.01328 D52 3.13056 -0.00001 0.00025 -0.00211 -0.00185 3.12871 D53 -0.00385 0.00001 -0.00001 0.00195 0.00194 -0.00191 D54 -2.12847 0.00001 -0.00005 0.00223 0.00218 -2.12629 D55 2.11916 0.00002 -0.00010 0.00216 0.00206 2.12122 D56 2.11938 0.00002 -0.00005 0.00232 0.00227 2.12165 D57 -0.00524 0.00002 -0.00009 0.00261 0.00251 -0.00273 D58 -2.04080 0.00003 -0.00015 0.00254 0.00239 -2.03841 D59 -2.12679 0.00000 0.00002 0.00190 0.00192 -2.12487 D60 2.03177 0.00001 -0.00002 0.00219 0.00216 2.03394 D61 -0.00378 0.00002 -0.00008 0.00212 0.00204 -0.00174 D62 -2.07559 -0.00005 0.00019 -0.00259 -0.00240 -2.07799 D63 1.05381 0.00003 0.00045 -0.00188 -0.00143 1.05239 D64 2.10361 -0.00005 0.00013 -0.00269 -0.00256 2.10105 D65 -1.05018 0.00002 0.00039 -0.00198 -0.00159 -1.05176 D66 0.00681 -0.00004 0.00009 -0.00233 -0.00224 0.00457 D67 3.13622 0.00004 0.00035 -0.00162 -0.00127 3.13494 D68 2.08275 -0.00001 0.00009 -0.00158 -0.00150 2.08125 D69 -1.04704 -0.00006 -0.00003 -0.00256 -0.00260 -1.04964 D70 -0.00030 0.00001 0.00005 -0.00131 -0.00127 -0.00157 D71 -3.13009 -0.00004 -0.00008 -0.00229 -0.00237 -3.13246 D72 -2.09559 0.00001 0.00014 -0.00187 -0.00173 -2.09732 D73 1.05781 -0.00004 0.00002 -0.00285 -0.00283 1.05498 D74 -0.00457 0.00002 -0.00015 0.00280 0.00265 -0.00192 D75 2.11917 0.00001 -0.00022 0.00270 0.00248 2.12165 D76 -2.09829 0.00002 -0.00032 0.00291 0.00259 -2.09570 D77 -2.12874 0.00001 -0.00030 0.00299 0.00269 -2.12604 D78 -0.00499 0.00000 -0.00037 0.00290 0.00252 -0.00247 D79 2.06073 0.00001 -0.00047 0.00310 0.00263 2.06336 D80 2.08805 0.00002 -0.00040 0.00318 0.00278 2.09083 D81 -2.07140 0.00000 -0.00047 0.00308 0.00261 -2.06878 D82 -0.00568 0.00001 -0.00056 0.00329 0.00272 -0.00296 D83 -0.00741 0.00005 -0.00007 0.00161 0.00154 -0.00587 D84 -3.13789 -0.00002 -0.00030 0.00096 0.00066 -3.13724 D85 0.00481 -0.00004 0.00001 -0.00015 -0.00014 0.00467 D86 3.13563 0.00001 0.00012 0.00075 0.00087 3.13650 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009012 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-1.235218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092231 0.582411 -0.474663 2 6 0 -0.609599 0.452992 -0.192617 3 6 0 -1.483801 2.894647 -0.246996 4 6 0 -2.543411 1.842612 -0.502906 5 1 0 -2.719209 -0.292422 -0.623373 6 1 0 -3.580955 2.114054 -0.677198 7 6 0 0.126480 1.251566 -1.316017 8 1 0 -0.010470 0.732862 -2.269886 9 6 0 -0.391328 2.701253 -1.347088 10 1 0 -0.810313 2.979795 -2.319028 11 1 0 -1.872837 3.914815 -0.289907 12 1 0 -0.261993 -0.582919 -0.189756 13 6 0 -0.853264 2.599645 1.143853 14 1 0 -0.049125 3.315779 1.348418 15 1 0 -1.614058 2.756670 1.914235 16 6 0 -0.327666 1.136192 1.175730 17 1 0 0.746042 1.103786 1.394171 18 1 0 -0.823290 0.561752 1.964001 19 6 0 1.621484 1.386343 -1.073123 20 6 0 0.847292 3.552908 -1.117007 21 8 0 1.962663 2.732607 -0.964975 22 8 0 0.937536 4.745295 -1.050845 23 8 0 2.446058 0.524473 -0.966066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514759 0.000000 3 C 2.401761 2.594006 0.000000 4 C 1.338831 2.401447 1.514939 0.000000 5 H 1.086531 2.278519 3.438794 2.145643 0.000000 6 H 2.145519 3.438445 2.278696 1.086534 2.556683 7 C 2.465426 1.562550 2.536834 2.852859 3.310831 8 H 2.753033 2.179984 3.306978 3.281700 3.331589 9 C 2.853714 2.536754 1.562402 2.466043 3.860684 10 H 3.285186 3.308571 2.180402 2.755924 4.150486 11 H 3.344725 3.686387 1.092671 2.188393 4.304461 12 H 2.188363 1.092681 3.686402 3.344567 2.512035 13 C 2.867729 2.540402 1.555335 2.478207 3.868965 14 H 3.869006 3.299162 2.186549 3.437890 4.902696 15 H 3.265407 3.279434 2.169545 2.746227 4.117981 16 C 2.478742 1.555192 2.540269 2.868166 3.316201 17 H 3.438047 2.186136 3.297395 3.868496 4.245921 18 H 2.749130 2.169906 3.281338 3.268798 3.319431 19 C 3.846575 2.573746 3.549685 4.228437 4.675697 20 C 4.228150 3.547746 2.573756 3.846959 5.267842 21 O 4.615833 3.522743 3.524183 4.616308 5.584570 22 O 5.180837 4.642633 3.151816 4.565391 6.239640 23 O 4.565183 3.152836 4.645275 5.181391 5.240682 6 7 8 9 10 6 H 0.000000 7 C 3.859670 0.000000 8 H 4.146409 1.094383 0.000000 9 C 3.311688 1.539702 2.207073 0.000000 10 H 3.334902 2.206895 2.385555 1.094441 0.000000 11 H 2.512052 3.484690 4.184919 2.187517 2.473974 12 H 4.304274 2.187398 2.474163 3.484527 4.186572 13 C 3.315468 2.971225 3.981055 2.535448 3.483949 14 H 4.245126 3.375060 4.445793 2.785767 3.760645 15 H 3.316198 3.966022 4.916722 3.483441 4.314661 16 C 3.869555 2.535422 3.483613 2.969525 3.980597 17 H 4.902461 2.784029 3.759682 3.370461 4.441789 18 H 4.121928 3.483737 4.314597 3.965773 4.918478 19 C 5.267988 1.520591 2.126629 2.419805 3.163069 20 C 4.676869 2.419783 3.165050 1.520669 2.126256 21 O 5.585439 2.385011 3.097584 2.385009 3.095796 22 O 5.242118 3.596424 4.299348 2.455962 2.789310 23 O 6.239800 2.455926 2.788889 3.596430 4.296866 11 12 13 14 15 11 H 0.000000 12 H 4.778541 0.000000 13 C 2.196558 3.500976 0.000000 14 H 2.523663 4.196563 1.096054 0.000000 15 H 2.503299 4.172254 1.094052 1.755496 0.000000 16 C 3.500913 2.196408 1.555303 2.204089 2.196848 17 H 4.194821 2.523873 2.204095 2.351021 2.927893 18 H 4.174287 2.502798 2.196941 2.926250 2.333549 19 C 4.383705 2.864580 3.537155 3.518170 4.612031 20 C 2.866037 4.381252 2.985312 2.634029 3.985054 21 O 4.069937 4.067281 3.520552 3.120764 4.591662 22 O 3.027692 5.529033 3.553516 2.962006 4.388275 23 O 5.532129 3.026965 4.432113 4.401609 5.455582 16 17 18 19 20 16 C 0.000000 17 H 1.096182 0.000000 18 H 1.094072 1.755366 0.000000 19 C 2.986486 2.633206 3.985096 0.000000 20 C 3.532377 3.509197 4.607652 2.301153 0.000000 21 O 3.518063 3.114289 4.588360 1.393028 1.392860 22 O 4.425381 4.390371 5.449021 3.427950 1.197626 23 O 3.557392 2.965869 4.390367 1.197582 3.427864 21 22 23 21 O 0.000000 22 O 2.260347 0.000000 23 O 2.260426 4.483097 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.334723 -0.673597 -0.683035 2 6 0 -1.115722 -1.297935 -0.035937 3 6 0 -1.119198 1.296063 -0.041635 4 6 0 -2.336450 0.665229 -0.686139 5 1 0 -3.135491 -1.284604 -1.090454 6 1 0 -3.138976 1.272069 -1.096326 7 6 0 0.124589 -0.770851 -0.826742 8 1 0 0.110509 -1.195176 -1.835417 9 6 0 0.123291 0.768850 -0.828635 10 1 0 0.111250 1.190376 -1.838571 11 1 0 -1.136360 2.388240 -0.069634 12 1 0 -1.129510 -2.390284 -0.059029 13 6 0 -1.041227 0.780054 1.423535 14 1 0 -0.146415 1.181114 1.913225 15 1 0 -1.900659 1.168168 1.978238 16 6 0 -1.037466 -0.775241 1.426694 17 1 0 -0.139372 -1.169895 1.915867 18 1 0 -1.893351 -1.165358 1.985500 19 6 0 1.449491 -1.149724 -0.183867 20 6 0 1.446526 1.151426 -0.184338 21 8 0 2.152395 0.001931 0.162748 22 8 0 1.885922 2.243063 0.038299 23 8 0 1.892147 -2.240030 0.038603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703623 0.9074528 0.6736266 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4479569804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000593 0.000026 0.000706 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. SCF Done: E(RB3LYP) = -612.755785145 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0091 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 0.000000863 -0.000043141 0.000006308 2 6 0.000107955 -0.000007801 -0.000034736 3 6 0.000000767 -0.000000349 0.000055727 4 6 -0.000020767 0.000075170 -0.000056189 5 1 -0.000025949 -0.000011276 0.000001674 6 1 -0.000022276 0.000012174 -0.000003770 7 6 -0.000036808 -0.000065798 -0.000002759 8 1 0.000023973 0.000017226 -0.000015908 9 6 -0.000046929 0.000027247 -0.000043975 10 1 -0.000018505 -0.000019166 0.000015449 11 1 -0.000003303 0.000014415 0.000003107 12 1 -0.000009293 -0.000020754 0.000003713 13 6 -0.000044215 -0.000051569 -0.000004189 14 1 0.000034696 0.000042722 -0.000007628 15 1 0.000015032 -0.000002119 0.000000264 16 6 0.000041541 0.000014646 0.000073378 17 1 -0.000012539 -0.000002020 -0.000002451 18 1 -0.000013942 0.000006591 -0.000034291 19 6 -0.000005783 0.000044320 0.000089035 20 6 -0.000010432 0.000040220 0.000056551 21 8 0.000022933 -0.000038932 -0.000035806 22 8 -0.000012859 0.000026939 -0.000031827 23 8 0.000035840 -0.000058744 -0.000031678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107955 RMS 0.000035037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071964 RMS 0.000016390 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 12 11 13 14 15 16 DE= -1.36D-06 DEPred=-1.24D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.0091D+00 4.8642D-02 Trust test= 1.10D+00 RLast= 1.62D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 0 0 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00271 0.00526 0.00650 0.01101 0.01232 Eigenvalues --- 0.01977 0.02123 0.02492 0.02932 0.03354 Eigenvalues --- 0.03793 0.03866 0.04565 0.04741 0.04790 Eigenvalues --- 0.04993 0.05039 0.05250 0.05335 0.05630 Eigenvalues --- 0.05692 0.06652 0.07528 0.07895 0.07913 Eigenvalues --- 0.08317 0.08927 0.09208 0.09583 0.10677 Eigenvalues --- 0.11992 0.14874 0.15930 0.16212 0.19262 Eigenvalues --- 0.21363 0.23337 0.24200 0.24903 0.25117 Eigenvalues --- 0.26234 0.26678 0.27340 0.27969 0.28346 Eigenvalues --- 0.28709 0.29371 0.30402 0.36040 0.36687 Eigenvalues --- 0.37030 0.37197 0.37228 0.37230 0.37233 Eigenvalues --- 0.37246 0.37250 0.37297 0.37366 0.38386 Eigenvalues --- 0.46827 0.80290 0.90549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.04233875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13765 -0.11059 -0.03035 0.00329 Iteration 1 RMS(Cart)= 0.00114819 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86248 0.00006 -0.00005 0.00035 0.00030 2.86278 R2 2.53002 0.00007 -0.00007 0.00020 0.00013 2.53015 R3 2.05325 0.00002 0.00000 0.00005 0.00005 2.05330 R4 2.95279 -0.00003 -0.00003 -0.00016 -0.00019 2.95260 R5 2.06487 0.00002 0.00000 0.00003 0.00003 2.06490 R6 2.93889 0.00004 0.00007 0.00013 0.00020 2.93908 R7 2.86282 0.00000 0.00004 -0.00002 0.00002 2.86284 R8 2.95251 0.00000 0.00002 -0.00003 -0.00001 2.95251 R9 2.06485 0.00001 0.00000 0.00003 0.00003 2.06488 R10 2.93916 0.00001 0.00000 -0.00003 -0.00003 2.93913 R11 2.05325 0.00003 0.00000 0.00005 0.00005 2.05331 R12 2.06808 0.00000 0.00003 0.00001 0.00005 2.06813 R13 2.90961 0.00005 -0.00005 0.00004 -0.00001 2.90960 R14 2.87350 0.00002 0.00002 0.00012 0.00013 2.87364 R15 2.06819 -0.00001 0.00002 -0.00005 -0.00003 2.06816 R16 2.87365 0.00002 -0.00001 0.00000 -0.00001 2.87364 R17 2.07124 0.00005 -0.00002 0.00014 0.00011 2.07136 R18 2.06746 -0.00001 0.00001 -0.00003 -0.00002 2.06744 R19 2.93910 0.00002 -0.00001 -0.00003 -0.00004 2.93906 R20 2.07148 -0.00001 0.00001 -0.00004 -0.00004 2.07145 R21 2.06750 -0.00002 0.00003 -0.00006 -0.00004 2.06746 R22 2.63244 0.00000 -0.00006 0.00001 -0.00006 2.63238 R23 2.26310 0.00006 -0.00004 0.00011 0.00006 2.26317 R24 2.63212 0.00006 0.00000 0.00023 0.00023 2.63236 R25 2.26318 0.00002 -0.00005 0.00004 -0.00001 2.26318 A1 1.99786 0.00000 -0.00004 0.00008 0.00004 1.99790 A2 2.11940 0.00001 -0.00006 0.00000 -0.00006 2.11934 A3 2.16582 -0.00001 0.00009 -0.00008 0.00001 2.16583 A4 1.85829 -0.00001 0.00006 0.00012 0.00018 1.85848 A5 1.97454 0.00000 0.00002 -0.00002 0.00000 1.97454 A6 1.87941 0.00000 -0.00004 -0.00019 -0.00024 1.87917 A7 1.91404 0.00001 0.00001 0.00017 0.00018 1.91421 A8 1.89934 0.00000 0.00003 -0.00007 -0.00004 1.89930 A9 1.93532 0.00000 -0.00007 -0.00002 -0.00008 1.93524 A10 1.85894 -0.00001 0.00000 -0.00039 -0.00039 1.85855 A11 1.97436 -0.00001 -0.00006 -0.00005 -0.00010 1.97426 A12 1.87853 0.00002 0.00005 0.00033 0.00038 1.87891 A13 1.91439 0.00001 -0.00001 0.00001 0.00000 1.91438 A14 1.89937 -0.00001 0.00000 0.00006 0.00006 1.89943 A15 1.93536 0.00000 0.00002 0.00003 0.00005 1.93541 A16 1.99806 -0.00001 0.00002 -0.00012 -0.00010 1.99796 A17 2.16559 0.00001 0.00008 0.00017 0.00025 2.16584 A18 2.11942 0.00000 -0.00010 -0.00005 -0.00015 2.11927 A19 1.90230 0.00002 0.00005 0.00024 0.00029 1.90259 A20 1.91482 0.00000 0.00004 0.00007 0.00011 1.91493 A21 1.97535 -0.00001 -0.00002 -0.00001 -0.00003 1.97532 A22 1.96772 -0.00001 -0.00003 -0.00015 -0.00017 1.96755 A23 1.87997 -0.00001 -0.00004 -0.00019 -0.00023 1.87974 A24 1.82391 0.00001 -0.00001 0.00002 0.00001 1.82392 A25 1.91504 0.00001 -0.00006 0.00002 -0.00004 1.91500 A26 1.90298 -0.00001 -0.00005 -0.00020 -0.00026 1.90272 A27 1.97543 -0.00001 0.00005 0.00004 0.00009 1.97552 A28 1.96741 0.00000 0.00009 -0.00002 0.00008 1.96749 A29 1.82382 -0.00001 -0.00001 0.00005 0.00004 1.82385 A30 1.87932 0.00001 -0.00001 0.00013 0.00012 1.87944 A31 1.91814 -0.00001 0.00000 -0.00016 -0.00016 1.91798 A32 1.89711 -0.00001 0.00004 0.00007 0.00012 1.89723 A33 1.91113 0.00002 -0.00002 0.00016 0.00014 1.91127 A34 1.85979 0.00000 -0.00003 -0.00006 -0.00008 1.85971 A35 1.94231 0.00000 -0.00002 0.00004 0.00002 1.94233 A36 1.93437 0.00000 0.00003 -0.00007 -0.00004 1.93433 A37 1.91141 0.00000 -0.00002 -0.00008 -0.00011 1.91130 A38 1.91762 -0.00001 -0.00001 0.00012 0.00011 1.91773 A39 1.89774 0.00000 -0.00001 -0.00025 -0.00026 1.89748 A40 1.94219 0.00001 -0.00001 0.00013 0.00013 1.94231 A41 1.93448 0.00000 0.00003 -0.00008 -0.00005 1.93442 A42 1.85941 0.00001 0.00002 0.00016 0.00018 1.85960 A43 1.91650 -0.00001 0.00003 -0.00003 0.00000 1.91649 A44 2.24905 -0.00002 0.00001 -0.00010 -0.00009 2.24897 A45 2.11758 0.00003 -0.00004 0.00014 0.00010 2.11768 A46 1.91658 -0.00001 0.00003 -0.00006 -0.00004 1.91654 A47 2.24893 -0.00002 0.00006 -0.00005 0.00001 2.24894 A48 2.11763 0.00003 -0.00008 0.00011 0.00003 2.11766 A49 1.94396 0.00002 -0.00003 0.00003 0.00000 1.94396 D1 -1.02254 0.00000 -0.00007 0.00025 0.00018 -1.02236 D2 -3.12614 0.00000 -0.00013 -0.00003 -0.00016 -3.12631 D3 1.01213 -0.00001 -0.00003 0.00014 0.00011 1.01224 D4 2.13429 0.00000 0.00000 0.00064 0.00063 2.13493 D5 0.03069 0.00000 -0.00006 0.00035 0.00029 0.03098 D6 -2.11422 -0.00001 0.00004 0.00053 0.00056 -2.11365 D7 -0.00025 -0.00001 0.00017 -0.00010 0.00008 -0.00017 D8 -3.12574 0.00000 0.00003 0.00025 0.00028 -3.12546 D9 3.12564 -0.00001 0.00010 -0.00050 -0.00039 3.12525 D10 0.00015 0.00000 -0.00004 -0.00015 -0.00019 -0.00004 D11 -1.19052 0.00000 -0.00018 -0.00101 -0.00119 -1.19171 D12 0.97178 0.00000 -0.00016 -0.00098 -0.00114 0.97064 D13 3.00125 0.00000 -0.00015 -0.00092 -0.00108 3.00017 D14 0.95158 0.00000 -0.00012 -0.00085 -0.00097 0.95061 D15 3.11388 0.00000 -0.00009 -0.00083 -0.00092 3.11296 D16 -1.13984 0.00000 -0.00008 -0.00077 -0.00086 -1.14069 D17 3.07135 0.00001 -0.00018 -0.00081 -0.00099 3.07036 D18 -1.04953 0.00001 -0.00015 -0.00079 -0.00094 -1.05047 D19 0.97993 0.00001 -0.00015 -0.00073 -0.00088 0.97906 D20 -0.95808 0.00001 -0.00031 -0.00054 -0.00085 -0.95892 D21 -3.09635 0.00001 -0.00028 -0.00073 -0.00101 -3.09736 D22 1.15805 0.00000 -0.00029 -0.00084 -0.00114 1.15691 D23 1.04959 0.00000 -0.00025 -0.00053 -0.00078 1.04881 D24 -1.08869 -0.00001 -0.00022 -0.00072 -0.00093 -1.08962 D25 -3.11747 -0.00001 -0.00023 -0.00084 -0.00107 -3.11854 D26 -3.12687 0.00001 -0.00026 -0.00037 -0.00064 -3.12750 D27 1.01804 0.00001 -0.00023 -0.00056 -0.00079 1.01724 D28 -1.01074 0.00000 -0.00025 -0.00068 -0.00093 -1.01167 D29 1.02219 0.00001 -0.00007 0.00035 0.00028 1.02247 D30 -2.13503 0.00000 0.00006 0.00002 0.00009 -2.13495 D31 3.12655 0.00001 -0.00012 0.00007 -0.00005 3.12650 D32 -0.03068 -0.00001 0.00002 -0.00026 -0.00024 -0.03091 D33 -1.01242 0.00002 -0.00010 0.00031 0.00022 -1.01220 D34 2.11354 0.00001 0.00004 -0.00001 0.00002 2.11357 D35 -0.96877 -0.00002 -0.00015 -0.00115 -0.00131 -0.97007 D36 1.19374 -0.00002 -0.00012 -0.00129 -0.00141 1.19233 D37 -2.99832 -0.00002 -0.00013 -0.00125 -0.00138 -2.99970 D38 -3.11125 -0.00001 -0.00008 -0.00086 -0.00094 -3.11219 D39 -0.94875 0.00000 -0.00004 -0.00100 -0.00104 -0.94979 D40 1.14238 0.00000 -0.00006 -0.00096 -0.00101 1.14137 D41 1.05187 -0.00001 -0.00010 -0.00094 -0.00103 1.05084 D42 -3.06881 -0.00001 -0.00006 -0.00108 -0.00114 -3.06994 D43 -0.97768 0.00000 -0.00007 -0.00103 -0.00111 -0.97879 D44 3.09930 0.00000 -0.00030 -0.00057 -0.00088 3.09842 D45 -1.15472 0.00000 -0.00031 -0.00069 -0.00100 -1.15572 D46 0.96071 0.00000 -0.00026 -0.00063 -0.00089 0.95982 D47 1.09132 0.00001 -0.00033 -0.00032 -0.00066 1.09067 D48 3.12048 0.00001 -0.00034 -0.00044 -0.00078 3.11971 D49 -1.04727 0.00001 -0.00029 -0.00038 -0.00066 -1.04793 D50 -1.01589 0.00001 -0.00033 -0.00039 -0.00072 -1.01661 D51 1.01328 0.00000 -0.00034 -0.00050 -0.00084 1.01244 D52 3.12871 0.00000 -0.00029 -0.00044 -0.00073 3.12798 D53 -0.00191 0.00000 0.00027 0.00127 0.00153 -0.00038 D54 -2.12629 0.00000 0.00032 0.00153 0.00184 -2.12444 D55 2.12122 0.00000 0.00029 0.00135 0.00164 2.12286 D56 2.12165 0.00001 0.00034 0.00153 0.00187 2.12351 D57 -0.00273 0.00001 0.00039 0.00178 0.00218 -0.00055 D58 -2.03841 0.00001 0.00036 0.00161 0.00197 -2.03644 D59 -2.12487 0.00001 0.00027 0.00124 0.00151 -2.12336 D60 2.03394 0.00001 0.00032 0.00149 0.00182 2.03575 D61 -0.00174 0.00001 0.00029 0.00132 0.00162 -0.00013 D62 -2.07799 -0.00001 -0.00037 -0.00123 -0.00160 -2.07958 D63 1.05239 0.00002 -0.00025 -0.00041 -0.00066 1.05172 D64 2.10105 -0.00002 -0.00039 -0.00139 -0.00178 2.09927 D65 -1.05176 0.00001 -0.00027 -0.00058 -0.00085 -1.05261 D66 0.00457 -0.00001 -0.00033 -0.00114 -0.00147 0.00310 D67 3.13494 0.00002 -0.00022 -0.00032 -0.00054 3.13440 D68 2.08125 0.00001 -0.00023 -0.00106 -0.00129 2.07997 D69 -1.04964 -0.00001 -0.00038 -0.00144 -0.00182 -1.05145 D70 -0.00157 0.00000 -0.00017 -0.00113 -0.00131 -0.00287 D71 -3.13246 -0.00002 -0.00032 -0.00152 -0.00184 -3.13429 D72 -2.09732 0.00001 -0.00027 -0.00120 -0.00147 -2.09879 D73 1.05498 -0.00002 -0.00042 -0.00159 -0.00200 1.05297 D74 -0.00192 0.00001 0.00038 0.00088 0.00126 -0.00066 D75 2.12165 0.00000 0.00034 0.00106 0.00141 2.12306 D76 -2.09570 0.00002 0.00038 0.00130 0.00169 -2.09402 D77 -2.12604 0.00001 0.00041 0.00095 0.00136 -2.12469 D78 -0.00247 0.00001 0.00037 0.00113 0.00150 -0.00097 D79 2.06336 0.00002 0.00041 0.00137 0.00178 2.06514 D80 2.09083 0.00001 0.00044 0.00104 0.00148 2.09230 D81 -2.06878 0.00000 0.00040 0.00122 0.00162 -2.06716 D82 -0.00296 0.00002 0.00044 0.00146 0.00190 -0.00106 D83 -0.00587 0.00002 0.00024 0.00046 0.00070 -0.00517 D84 -3.13724 -0.00001 0.00013 -0.00028 -0.00015 -3.13739 D85 0.00467 -0.00001 -0.00004 0.00045 0.00041 0.00508 D86 3.13650 0.00001 0.00010 0.00080 0.00090 3.13740 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007281 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-2.796926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092441 0.582597 -0.475102 2 6 0 -0.609693 0.452724 -0.193014 3 6 0 -1.483515 2.894595 -0.246485 4 6 0 -2.543427 1.842952 -0.502820 5 1 0 -2.719641 -0.292111 -0.623810 6 1 0 -3.580923 2.114905 -0.676781 7 6 0 0.126805 1.251739 -1.315686 8 1 0 -0.008897 0.733230 -2.269867 9 6 0 -0.391649 2.701179 -1.347171 10 1 0 -0.811646 2.979023 -2.318854 11 1 0 -1.872372 3.914864 -0.289016 12 1 0 -0.262332 -0.583287 -0.190434 13 6 0 -0.852451 2.599104 1.144006 14 1 0 -0.047566 3.314671 1.347948 15 1 0 -1.612544 2.756896 1.914904 16 6 0 -0.328040 1.135246 1.175847 17 1 0 0.745444 1.101787 1.395126 18 1 0 -0.824975 0.560933 1.963357 19 6 0 1.621622 1.387202 -1.071585 20 6 0 0.846735 3.553537 -1.118449 21 8 0 1.962393 2.733668 -0.965073 22 8 0 0.936748 4.746069 -1.054698 23 8 0 2.446370 0.525594 -0.963384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514920 0.000000 3 C 2.401747 2.594062 0.000000 4 C 1.338899 2.401675 1.514950 0.000000 5 H 1.086558 2.278650 3.438819 2.145736 0.000000 6 H 2.145745 3.438762 2.278639 1.086563 2.557017 7 C 2.465641 1.562449 2.536788 2.853143 3.311257 8 H 2.754093 2.180128 3.307577 3.282954 3.333011 9 C 2.853347 2.536764 1.562399 2.465691 3.860387 10 H 3.283704 3.307894 2.180194 2.754578 4.148968 11 H 3.344707 3.686460 1.092689 2.188343 4.304485 12 H 2.188520 1.092696 3.686473 3.344789 2.512164 13 C 2.867994 2.540375 1.555321 2.478548 3.869198 14 H 3.869011 3.298680 2.186465 3.438112 4.902722 15 H 3.266497 3.279975 2.169611 2.747221 4.119123 16 C 2.478742 1.555296 2.540365 2.868224 3.316002 17 H 3.438154 2.186291 3.298076 3.868876 4.245688 18 H 2.748276 2.169790 3.280709 3.267824 3.318263 19 C 3.846745 2.573694 3.548929 4.228337 4.676234 20 C 4.228373 3.548613 2.573828 3.846856 5.268085 21 O 4.616152 3.523409 3.523712 4.616218 5.585091 22 O 5.181353 4.644006 3.152592 4.565553 6.240040 23 O 4.565356 3.152507 4.644362 5.181277 5.241338 6 7 8 9 10 6 H 0.000000 7 C 3.860117 0.000000 8 H 4.148050 1.094408 0.000000 9 C 3.311286 1.539696 2.206964 0.000000 10 H 3.333466 2.206931 2.385454 1.094423 0.000000 11 H 2.511845 3.484680 4.185583 2.187525 2.474102 12 H 4.304627 2.187450 2.474164 3.484606 4.185925 13 C 3.315762 2.970593 3.980905 2.535492 3.483877 14 H 4.245418 3.373579 4.444538 2.785395 3.760573 15 H 3.317153 3.965797 4.917237 3.483507 4.314566 16 C 3.869523 2.535387 3.483735 2.970153 3.980743 17 H 4.902720 2.784547 3.759926 3.372125 4.443219 18 H 4.120728 3.483564 4.314609 3.965856 4.917790 19 C 5.268007 1.520662 2.126535 2.419864 3.163917 20 C 4.676419 2.419809 3.164175 1.520665 2.126327 21 O 5.585189 2.385042 3.096809 2.385072 3.096484 22 O 5.241679 3.596452 4.298111 2.455962 2.788803 23 O 6.239897 2.455969 2.788969 3.596500 4.297823 11 12 13 14 15 11 H 0.000000 12 H 4.778630 0.000000 13 C 2.196592 3.500940 0.000000 14 H 2.523846 4.196047 1.096114 0.000000 15 H 2.503131 4.172809 1.094040 1.755479 0.000000 16 C 3.501008 2.196451 1.555281 2.204127 2.196794 17 H 4.195557 2.523705 2.204153 2.351159 2.927398 18 H 4.173616 2.502922 2.196868 2.926800 2.333423 19 C 4.382863 2.865054 3.535334 3.515034 4.610315 20 C 2.865669 4.382300 2.986114 2.634378 3.985464 21 O 4.069115 4.068373 3.519896 3.118905 4.590750 22 O 3.027924 5.530531 3.555979 2.964875 4.390243 23 O 5.531135 3.027233 4.429758 4.397831 5.453259 16 17 18 19 20 16 C 0.000000 17 H 1.096162 0.000000 18 H 1.094053 1.755456 0.000000 19 C 2.985902 2.633213 3.984900 0.000000 20 C 3.534405 3.512748 4.609536 2.301229 0.000000 21 O 3.519172 3.116816 4.589760 1.392997 1.392983 22 O 4.428663 4.395342 5.452310 3.428021 1.197622 23 O 3.556028 2.964409 4.389620 1.197616 3.428019 21 22 23 21 O 0.000000 22 O 2.260473 0.000000 23 O 2.260492 4.483269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.335425 -0.670080 -0.684650 2 6 0 -1.117186 -1.297159 -0.038394 3 6 0 -1.117779 1.296903 -0.039120 4 6 0 -2.335669 0.668820 -0.685131 5 1 0 -3.136963 -1.279426 -1.093112 6 1 0 -3.137412 1.277590 -1.094063 7 6 0 0.124053 -0.769910 -0.827431 8 1 0 0.110890 -1.192904 -1.836704 9 6 0 0.123834 0.769786 -0.827559 10 1 0 0.111108 1.192550 -1.836950 11 1 0 -1.133706 2.389168 -0.065024 12 1 0 -1.132294 -2.389461 -0.063506 13 6 0 -1.040049 0.777937 1.425002 14 1 0 -0.144183 1.176531 1.914913 15 1 0 -1.898389 1.166581 1.980998 16 6 0 -1.039116 -0.777344 1.425383 17 1 0 -0.142255 -1.174626 1.914646 18 1 0 -1.896383 -1.166840 1.982462 19 6 0 1.448205 -1.150479 -0.183845 20 6 0 1.447816 1.150750 -0.183853 21 8 0 2.152457 0.000264 0.162941 22 8 0 1.888872 2.241845 0.038140 23 8 0 1.889607 -2.241424 0.038161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702872 0.9073788 0.6735746 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4260463239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000541 0.000025 0.000476 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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. SCF Done: E(RB3LYP) = -612.755785448 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0091 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 0.000017037 -0.000006575 0.000014965 2 6 0.000029774 0.000003483 0.000005748 3 6 -0.000001903 -0.000010663 0.000012301 4 6 0.000010025 0.000015685 0.000008369 5 1 -0.000013823 0.000004709 -0.000010473 6 1 -0.000005929 -0.000016460 -0.000005719 7 6 -0.000012630 -0.000067114 0.000013966 8 1 0.000013384 0.000011171 -0.000001946 9 6 -0.000024604 0.000048430 -0.000026713 10 1 0.000000053 -0.000010531 0.000007241 11 1 0.000008272 0.000009507 0.000004352 12 1 -0.000016192 -0.000008602 -0.000004842 13 6 -0.000026086 -0.000016531 0.000000154 14 1 0.000014539 0.000019673 -0.000010098 15 1 0.000005306 0.000002783 0.000002135 16 6 0.000002102 0.000001036 0.000012859 17 1 -0.000006767 -0.000000378 -0.000002329 18 1 -0.000003592 0.000005193 -0.000013277 19 6 0.000009285 0.000018291 -0.000015535 20 6 0.000017827 0.000015321 0.000004629 21 8 -0.000009366 -0.000010856 0.000000817 22 8 -0.000007368 0.000002255 0.000002224 23 8 0.000000657 -0.000009827 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067114 RMS 0.000015278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038215 RMS 0.000006252 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 12 11 13 14 15 16 17 DE= -3.03D-07 DEPred=-2.80D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.07D-02 DXMaxT set to 6.00D-01 ITU= 0 1 1 1 0 -1 0 0 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00231 0.00544 0.00649 0.01117 0.01232 Eigenvalues --- 0.01960 0.02127 0.02507 0.02935 0.03318 Eigenvalues --- 0.03882 0.03924 0.04509 0.04753 0.04831 Eigenvalues --- 0.04987 0.05030 0.05247 0.05334 0.05666 Eigenvalues --- 0.05699 0.06677 0.07538 0.07889 0.07921 Eigenvalues --- 0.08317 0.08946 0.09164 0.09529 0.10682 Eigenvalues --- 0.11985 0.15331 0.15987 0.16219 0.19322 Eigenvalues --- 0.21330 0.23329 0.24714 0.24866 0.25112 Eigenvalues --- 0.26244 0.26729 0.27303 0.27997 0.28235 Eigenvalues --- 0.28511 0.29402 0.30589 0.36129 0.36685 Eigenvalues --- 0.37080 0.37194 0.37222 0.37230 0.37234 Eigenvalues --- 0.37243 0.37267 0.37301 0.37339 0.38014 Eigenvalues --- 0.46522 0.80259 0.91041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.63366041D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08451 -0.07160 -0.02039 0.00480 0.00268 Iteration 1 RMS(Cart)= 0.00026958 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86278 0.00000 0.00003 -0.00003 -0.00001 2.86278 R2 2.53015 0.00000 0.00000 -0.00002 -0.00001 2.53014 R3 2.05330 0.00001 0.00001 0.00001 0.00002 2.05331 R4 2.95260 0.00000 -0.00001 0.00000 -0.00001 2.95259 R5 2.06490 0.00000 0.00001 0.00000 0.00001 2.06490 R6 2.93908 0.00000 0.00002 0.00002 0.00004 2.93912 R7 2.86284 0.00000 0.00000 -0.00001 -0.00001 2.86283 R8 2.95251 0.00000 0.00001 0.00004 0.00005 2.95255 R9 2.06488 0.00001 0.00001 0.00001 0.00002 2.06490 R10 2.93913 -0.00001 -0.00001 -0.00002 -0.00003 2.93910 R11 2.05331 0.00000 0.00001 0.00000 0.00001 2.05332 R12 2.06813 -0.00001 0.00000 -0.00001 0.00000 2.06813 R13 2.90960 0.00004 0.00001 0.00014 0.00015 2.90975 R14 2.87364 0.00000 0.00001 0.00003 0.00004 2.87367 R15 2.06816 -0.00001 0.00000 -0.00002 -0.00003 2.06814 R16 2.87364 0.00001 0.00000 0.00006 0.00006 2.87370 R17 2.07136 0.00002 0.00002 0.00001 0.00003 2.07138 R18 2.06744 0.00000 0.00000 0.00000 0.00000 2.06743 R19 2.93906 0.00001 0.00000 0.00000 0.00000 2.93905 R20 2.07145 -0.00001 0.00000 -0.00002 -0.00003 2.07142 R21 2.06746 -0.00001 0.00000 -0.00002 -0.00003 2.06743 R22 2.63238 0.00000 -0.00001 0.00000 -0.00001 2.63237 R23 2.26317 0.00001 0.00000 0.00001 0.00001 2.26317 R24 2.63236 0.00001 0.00002 0.00001 0.00003 2.63238 R25 2.26318 0.00000 -0.00001 0.00001 0.00000 2.26317 A1 1.99790 0.00000 0.00001 0.00002 0.00003 1.99792 A2 2.11934 0.00001 0.00000 0.00005 0.00006 2.11940 A3 2.16583 -0.00002 -0.00001 -0.00007 -0.00008 2.16575 A4 1.85848 0.00000 0.00000 -0.00004 -0.00004 1.85844 A5 1.97454 0.00000 -0.00001 -0.00012 -0.00014 1.97440 A6 1.87917 -0.00001 0.00000 -0.00010 -0.00010 1.87907 A7 1.91421 0.00000 0.00002 0.00009 0.00011 1.91433 A8 1.89930 0.00000 0.00000 0.00010 0.00010 1.89939 A9 1.93524 0.00001 0.00000 0.00007 0.00007 1.93531 A10 1.85855 0.00000 -0.00003 -0.00004 -0.00008 1.85847 A11 1.97426 0.00001 0.00000 0.00008 0.00008 1.97433 A12 1.87891 0.00000 0.00003 0.00005 0.00008 1.87899 A13 1.91438 0.00000 -0.00001 -0.00002 -0.00004 1.91435 A14 1.89943 0.00000 0.00001 0.00000 0.00001 1.89945 A15 1.93541 0.00000 0.00000 -0.00006 -0.00006 1.93535 A16 1.99796 0.00000 -0.00001 0.00002 0.00001 1.99797 A17 2.16584 -0.00002 0.00001 -0.00009 -0.00008 2.16576 A18 2.11927 0.00002 0.00000 0.00007 0.00007 2.11935 A19 1.90259 0.00001 0.00004 0.00008 0.00012 1.90270 A20 1.91493 0.00000 0.00000 0.00003 0.00003 1.91496 A21 1.97532 0.00001 -0.00001 0.00010 0.00009 1.97541 A22 1.96755 0.00000 -0.00002 -0.00005 -0.00006 1.96749 A23 1.87974 0.00000 -0.00002 -0.00012 -0.00014 1.87960 A24 1.82392 -0.00001 0.00000 -0.00005 -0.00005 1.82386 A25 1.91500 0.00000 -0.00001 -0.00006 -0.00006 1.91494 A26 1.90272 0.00000 -0.00003 0.00004 0.00001 1.90273 A27 1.97552 0.00000 0.00000 -0.00003 -0.00003 1.97549 A28 1.96749 0.00000 0.00001 -0.00002 -0.00001 1.96748 A29 1.82385 0.00000 -0.00001 0.00001 0.00001 1.82386 A30 1.87944 0.00000 0.00003 0.00005 0.00008 1.87951 A31 1.91798 -0.00001 0.00000 -0.00015 -0.00016 1.91783 A32 1.89723 0.00000 -0.00001 0.00009 0.00008 1.89731 A33 1.91127 0.00000 0.00001 0.00000 0.00002 1.91128 A34 1.85971 0.00000 0.00000 0.00000 0.00000 1.85970 A35 1.94233 0.00001 0.00000 0.00002 0.00002 1.94235 A36 1.93433 0.00000 -0.00001 0.00004 0.00004 1.93437 A37 1.91130 0.00000 -0.00001 0.00002 0.00001 1.91131 A38 1.91773 0.00000 0.00000 0.00002 0.00001 1.91774 A39 1.89748 0.00000 0.00000 -0.00010 -0.00010 1.89738 A40 1.94231 0.00000 0.00000 0.00002 0.00002 1.94233 A41 1.93442 0.00000 0.00000 -0.00002 -0.00002 1.93440 A42 1.85960 0.00000 0.00002 0.00006 0.00008 1.85968 A43 1.91649 0.00000 0.00001 0.00004 0.00004 1.91654 A44 2.24897 -0.00001 -0.00001 -0.00005 -0.00006 2.24891 A45 2.11768 0.00001 0.00000 0.00002 0.00002 2.11770 A46 1.91654 -0.00001 0.00001 -0.00003 -0.00002 1.91652 A47 2.24894 0.00000 0.00000 0.00001 0.00001 2.24895 A48 2.11766 0.00001 -0.00001 0.00002 0.00001 2.11767 A49 1.94396 0.00001 -0.00001 0.00003 0.00002 1.94398 D1 -1.02236 0.00000 -0.00003 -0.00008 -0.00011 -1.02247 D2 -3.12631 0.00000 -0.00005 -0.00009 -0.00014 -3.12645 D3 1.01224 -0.00001 -0.00003 -0.00003 -0.00007 1.01217 D4 2.13493 0.00000 0.00004 -0.00029 -0.00025 2.13468 D5 0.03098 0.00000 0.00002 -0.00030 -0.00028 0.03070 D6 -2.11365 -0.00001 0.00003 -0.00024 -0.00021 -2.11386 D7 -0.00017 0.00000 0.00006 0.00010 0.00017 -0.00001 D8 -3.12546 0.00000 0.00003 -0.00013 -0.00009 -3.12555 D9 3.12525 0.00000 -0.00001 0.00032 0.00031 3.12556 D10 -0.00004 0.00000 -0.00004 0.00009 0.00005 0.00001 D11 -1.19171 0.00000 -0.00011 -0.00008 -0.00019 -1.19190 D12 0.97064 0.00000 -0.00010 -0.00007 -0.00017 0.97047 D13 3.00017 -0.00001 -0.00010 -0.00005 -0.00016 3.00001 D14 0.95061 -0.00001 -0.00011 -0.00020 -0.00032 0.95030 D15 3.11296 -0.00001 -0.00010 -0.00019 -0.00029 3.11266 D16 -1.14069 -0.00001 -0.00011 -0.00018 -0.00028 -1.14098 D17 3.07036 0.00001 -0.00010 0.00001 -0.00010 3.07027 D18 -1.05047 0.00001 -0.00010 0.00002 -0.00008 -1.05055 D19 0.97906 0.00000 -0.00010 0.00003 -0.00007 0.97899 D20 -0.95892 0.00000 -0.00007 -0.00026 -0.00032 -0.95925 D21 -3.09736 0.00000 -0.00006 -0.00031 -0.00036 -3.09772 D22 1.15691 0.00000 -0.00008 -0.00033 -0.00041 1.15650 D23 1.04881 0.00000 -0.00007 -0.00031 -0.00037 1.04844 D24 -1.08962 0.00000 -0.00006 -0.00036 -0.00041 -1.09004 D25 -3.11854 0.00000 -0.00008 -0.00038 -0.00046 -3.11900 D26 -3.12750 0.00001 -0.00005 -0.00008 -0.00013 -3.12763 D27 1.01724 0.00000 -0.00004 -0.00013 -0.00017 1.01708 D28 -1.01167 0.00000 -0.00006 -0.00016 -0.00021 -1.01188 D29 1.02247 0.00000 0.00000 -0.00001 -0.00001 1.02246 D30 -2.13495 0.00000 0.00002 0.00022 0.00024 -2.13470 D31 3.12650 0.00000 -0.00004 -0.00002 -0.00006 3.12644 D32 -0.03091 0.00000 -0.00002 0.00021 0.00019 -0.03073 D33 -1.01220 0.00000 -0.00002 -0.00001 -0.00003 -1.01223 D34 2.11357 0.00000 0.00001 0.00021 0.00022 2.11379 D35 -0.97007 0.00000 -0.00013 -0.00009 -0.00022 -0.97029 D36 1.19233 0.00000 -0.00014 -0.00012 -0.00026 1.19207 D37 -2.99970 0.00000 -0.00012 -0.00005 -0.00017 -2.99988 D38 -3.11219 0.00000 -0.00010 -0.00014 -0.00024 -3.11243 D39 -0.94979 0.00000 -0.00011 -0.00018 -0.00028 -0.95007 D40 1.14137 0.00000 -0.00009 -0.00011 -0.00020 1.14117 D41 1.05084 0.00000 -0.00010 -0.00006 -0.00016 1.05068 D42 -3.06994 0.00000 -0.00011 -0.00009 -0.00020 -3.07014 D43 -0.97879 0.00000 -0.00009 -0.00002 -0.00011 -0.97890 D44 3.09842 0.00000 -0.00007 -0.00036 -0.00043 3.09799 D45 -1.15572 0.00000 -0.00008 -0.00040 -0.00048 -1.15620 D46 0.95982 0.00000 -0.00008 -0.00029 -0.00037 0.95945 D47 1.09067 0.00000 -0.00006 -0.00034 -0.00039 1.09027 D48 3.11971 0.00000 -0.00006 -0.00037 -0.00043 3.11927 D49 -1.04793 0.00000 -0.00006 -0.00026 -0.00033 -1.04826 D50 -1.01661 0.00000 -0.00005 -0.00027 -0.00032 -1.01693 D51 1.01244 0.00000 -0.00005 -0.00031 -0.00036 1.01207 D52 3.12798 0.00000 -0.00006 -0.00020 -0.00026 3.12772 D53 -0.00038 0.00000 0.00015 0.00013 0.00028 -0.00010 D54 -2.12444 0.00000 0.00019 0.00012 0.00031 -2.12413 D55 2.12286 0.00000 0.00015 0.00007 0.00022 2.12308 D56 2.12351 0.00001 0.00020 0.00021 0.00041 2.12392 D57 -0.00055 0.00001 0.00023 0.00021 0.00044 -0.00011 D58 -2.03644 0.00000 0.00019 0.00016 0.00035 -2.03609 D59 -2.12336 0.00000 0.00016 0.00002 0.00018 -2.12318 D60 2.03575 0.00000 0.00019 0.00002 0.00021 2.03597 D61 -0.00013 -0.00001 0.00016 -0.00003 0.00012 -0.00001 D62 -2.07958 0.00001 -0.00015 -0.00003 -0.00018 -2.07977 D63 1.05172 0.00000 -0.00002 -0.00010 -0.00012 1.05161 D64 2.09927 0.00000 -0.00018 -0.00011 -0.00030 2.09897 D65 -1.05261 -0.00001 -0.00005 -0.00018 -0.00023 -1.05284 D66 0.00310 0.00001 -0.00015 0.00002 -0.00013 0.00297 D67 3.13440 0.00000 -0.00002 -0.00005 -0.00006 3.13434 D68 2.07997 0.00000 -0.00013 -0.00004 -0.00017 2.07980 D69 -1.05145 0.00000 -0.00021 0.00001 -0.00019 -1.05165 D70 -0.00287 0.00000 -0.00012 0.00003 -0.00008 -0.00296 D71 -3.13429 0.00000 -0.00020 0.00009 -0.00011 -3.13440 D72 -2.09879 0.00000 -0.00014 0.00002 -0.00012 -2.09891 D73 1.05297 0.00000 -0.00022 0.00008 -0.00014 1.05283 D74 -0.00066 0.00000 0.00012 0.00038 0.00050 -0.00016 D75 2.12306 0.00000 0.00011 0.00043 0.00053 2.12360 D76 -2.09402 0.00000 0.00013 0.00051 0.00063 -2.09338 D77 -2.12469 0.00001 0.00011 0.00056 0.00067 -2.12402 D78 -0.00097 0.00001 0.00010 0.00061 0.00071 -0.00026 D79 2.06514 0.00001 0.00012 0.00068 0.00080 2.06594 D80 2.09230 0.00000 0.00012 0.00052 0.00064 2.09294 D81 -2.06716 0.00000 0.00010 0.00057 0.00067 -2.06649 D82 -0.00106 0.00000 0.00012 0.00065 0.00077 -0.00028 D83 -0.00517 0.00000 0.00008 0.00000 0.00008 -0.00509 D84 -3.13739 0.00000 -0.00004 0.00006 0.00002 -3.13736 D85 0.00508 0.00000 0.00002 -0.00002 0.00000 0.00509 D86 3.13740 0.00000 0.00010 -0.00007 0.00002 3.13742 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-3.425124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5553 -DE/DX = 0.0 ! ! R7 R(3,4) 1.515 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5553 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5397 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5207 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5207 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0961 -DE/DX = 0.0 ! ! R18 R(13,15) 1.094 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5553 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.393 -DE/DX = 0.0 ! ! R23 R(19,23) 1.1976 -DE/DX = 0.0 ! ! R24 R(20,21) 1.393 -DE/DX = 0.0 ! ! R25 R(20,22) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4712 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4294 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0928 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.4828 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1328 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.6686 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.6764 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8217 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8809 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.487 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1165 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.6536 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.686 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8296 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8907 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4746 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0932 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4254 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0101 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.7173 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.1772 -DE/DX = 0.0 ! ! A22 A(8,7,9) 112.7323 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.7009 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.5026 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.7215 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.0177 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.189 -DE/DX = 0.0 ! ! A28 A(7,9,10) 112.7287 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.4992 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.6839 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.8924 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.703 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.5075 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5533 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.2872 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8292 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.5095 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.8778 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.7177 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.2864 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8343 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.547 -DE/DX = 0.0 ! ! A43 A(7,19,21) 109.807 -DE/DX = 0.0 ! ! A44 A(7,19,23) 128.8562 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.3341 -DE/DX = 0.0 ! ! A46 A(9,20,21) 109.8097 -DE/DX = 0.0 ! ! A47 A(9,20,22) 128.8548 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.333 -DE/DX = 0.0 ! ! A49 A(19,21,20) 111.3807 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.5771 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.1242 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.9972 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.3223 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.7753 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.1034 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0099 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0756 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0634 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0023 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.2797 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.6136 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 171.8973 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 54.466 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3594 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.357 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 175.9189 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.1878 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.0959 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.9422 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.4656 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.2861 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.0927 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4308 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.679 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -179.1928 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 58.2838 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.9644 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.5833 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.3234 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.1354 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.7713 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.9949 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.0984 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.5812 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.3154 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -171.8704 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.3154 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -54.4188 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.3954 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.2087 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -175.8947 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.0805 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.5264 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.218 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.9937 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4905 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.7461 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.0422 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -58.2473 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 58.0083 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 179.22 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0215 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.7216 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 121.6308 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.6684 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0317 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -116.6793 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -121.6597 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 116.6401 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0074 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -119.1514 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 60.2592 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 120.2791 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -60.3102 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 0.1774 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) 179.588 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 119.1733 -DE/DX = 0.0 ! ! D69 D(3,9,20,22) -60.2438 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -0.1646 -DE/DX = 0.0 ! ! D71 D(7,9,20,22) -179.5818 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -120.252 -DE/DX = 0.0 ! ! D73 D(10,9,20,22) 60.3308 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0378 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 121.6424 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.9784 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -121.7356 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0554 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.3238 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.8801 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.4397 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0605 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -0.2963 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -179.759 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 0.2912 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 179.7598 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092441 0.582597 -0.475102 2 6 0 -0.609693 0.452724 -0.193014 3 6 0 -1.483515 2.894595 -0.246485 4 6 0 -2.543427 1.842952 -0.502820 5 1 0 -2.719641 -0.292111 -0.623810 6 1 0 -3.580923 2.114905 -0.676781 7 6 0 0.126805 1.251739 -1.315686 8 1 0 -0.008897 0.733230 -2.269867 9 6 0 -0.391649 2.701179 -1.347171 10 1 0 -0.811646 2.979023 -2.318854 11 1 0 -1.872372 3.914864 -0.289016 12 1 0 -0.262332 -0.583287 -0.190434 13 6 0 -0.852451 2.599104 1.144006 14 1 0 -0.047566 3.314671 1.347948 15 1 0 -1.612544 2.756896 1.914904 16 6 0 -0.328040 1.135246 1.175847 17 1 0 0.745444 1.101787 1.395126 18 1 0 -0.824975 0.560933 1.963357 19 6 0 1.621622 1.387202 -1.071585 20 6 0 0.846735 3.553537 -1.118449 21 8 0 1.962393 2.733668 -0.965073 22 8 0 0.936748 4.746069 -1.054698 23 8 0 2.446370 0.525594 -0.963384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514920 0.000000 3 C 2.401747 2.594062 0.000000 4 C 1.338899 2.401675 1.514950 0.000000 5 H 1.086558 2.278650 3.438819 2.145736 0.000000 6 H 2.145745 3.438762 2.278639 1.086563 2.557017 7 C 2.465641 1.562449 2.536788 2.853143 3.311257 8 H 2.754093 2.180128 3.307577 3.282954 3.333011 9 C 2.853347 2.536764 1.562399 2.465691 3.860387 10 H 3.283704 3.307894 2.180194 2.754578 4.148968 11 H 3.344707 3.686460 1.092689 2.188343 4.304485 12 H 2.188520 1.092696 3.686473 3.344789 2.512164 13 C 2.867994 2.540375 1.555321 2.478548 3.869198 14 H 3.869011 3.298680 2.186465 3.438112 4.902722 15 H 3.266497 3.279975 2.169611 2.747221 4.119123 16 C 2.478742 1.555296 2.540365 2.868224 3.316002 17 H 3.438154 2.186291 3.298076 3.868876 4.245688 18 H 2.748276 2.169790 3.280709 3.267824 3.318263 19 C 3.846745 2.573694 3.548929 4.228337 4.676234 20 C 4.228373 3.548613 2.573828 3.846856 5.268085 21 O 4.616152 3.523409 3.523712 4.616218 5.585091 22 O 5.181353 4.644006 3.152592 4.565553 6.240040 23 O 4.565356 3.152507 4.644362 5.181277 5.241338 6 7 8 9 10 6 H 0.000000 7 C 3.860117 0.000000 8 H 4.148050 1.094408 0.000000 9 C 3.311286 1.539696 2.206964 0.000000 10 H 3.333466 2.206931 2.385454 1.094423 0.000000 11 H 2.511845 3.484680 4.185583 2.187525 2.474102 12 H 4.304627 2.187450 2.474164 3.484606 4.185925 13 C 3.315762 2.970593 3.980905 2.535492 3.483877 14 H 4.245418 3.373579 4.444538 2.785395 3.760573 15 H 3.317153 3.965797 4.917237 3.483507 4.314566 16 C 3.869523 2.535387 3.483735 2.970153 3.980743 17 H 4.902720 2.784547 3.759926 3.372125 4.443219 18 H 4.120728 3.483564 4.314609 3.965856 4.917790 19 C 5.268007 1.520662 2.126535 2.419864 3.163917 20 C 4.676419 2.419809 3.164175 1.520665 2.126327 21 O 5.585189 2.385042 3.096809 2.385072 3.096484 22 O 5.241679 3.596452 4.298111 2.455962 2.788803 23 O 6.239897 2.455969 2.788969 3.596500 4.297823 11 12 13 14 15 11 H 0.000000 12 H 4.778630 0.000000 13 C 2.196592 3.500940 0.000000 14 H 2.523846 4.196047 1.096114 0.000000 15 H 2.503131 4.172809 1.094040 1.755479 0.000000 16 C 3.501008 2.196451 1.555281 2.204127 2.196794 17 H 4.195557 2.523705 2.204153 2.351159 2.927398 18 H 4.173616 2.502922 2.196868 2.926800 2.333423 19 C 4.382863 2.865054 3.535334 3.515034 4.610315 20 C 2.865669 4.382300 2.986114 2.634378 3.985464 21 O 4.069115 4.068373 3.519896 3.118905 4.590750 22 O 3.027924 5.530531 3.555979 2.964875 4.390243 23 O 5.531135 3.027233 4.429758 4.397831 5.453259 16 17 18 19 20 16 C 0.000000 17 H 1.096162 0.000000 18 H 1.094053 1.755456 0.000000 19 C 2.985902 2.633213 3.984900 0.000000 20 C 3.534405 3.512748 4.609536 2.301229 0.000000 21 O 3.519172 3.116816 4.589760 1.392997 1.392983 22 O 4.428663 4.395342 5.452310 3.428021 1.197622 23 O 3.556028 2.964409 4.389620 1.197616 3.428019 21 22 23 21 O 0.000000 22 O 2.260473 0.000000 23 O 2.260492 4.483269 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.335425 -0.670080 -0.684650 2 6 0 -1.117186 -1.297159 -0.038394 3 6 0 -1.117779 1.296903 -0.039120 4 6 0 -2.335669 0.668820 -0.685131 5 1 0 -3.136963 -1.279426 -1.093112 6 1 0 -3.137412 1.277590 -1.094063 7 6 0 0.124053 -0.769910 -0.827431 8 1 0 0.110890 -1.192904 -1.836704 9 6 0 0.123834 0.769786 -0.827559 10 1 0 0.111108 1.192550 -1.836950 11 1 0 -1.133706 2.389168 -0.065024 12 1 0 -1.132294 -2.389461 -0.063506 13 6 0 -1.040049 0.777937 1.425002 14 1 0 -0.144183 1.176531 1.914913 15 1 0 -1.898389 1.166581 1.980998 16 6 0 -1.039116 -0.777344 1.425383 17 1 0 -0.142255 -1.174626 1.914646 18 1 0 -1.896383 -1.166840 1.982462 19 6 0 1.448205 -1.150479 -0.183845 20 6 0 1.447816 1.150750 -0.183853 21 8 0 2.152457 0.000264 0.162941 22 8 0 1.888872 2.241845 0.038140 23 8 0 1.889607 -2.241424 0.038161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702872 0.9073788 0.6735746 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22043 -19.16120 -19.16119 -10.33625 -10.33623 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21948 -10.21945 -10.20131 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20046 -1.13835 -1.07385 Alpha occ. eigenvalues -- -1.03466 -0.89385 -0.79624 -0.78103 -0.75889 Alpha occ. eigenvalues -- -0.68886 -0.63766 -0.63504 -0.60872 -0.56761 Alpha occ. eigenvalues -- -0.54156 -0.51265 -0.51214 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46034 -0.43990 -0.43849 -0.42618 -0.42170 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40229 -0.37926 -0.37769 Alpha occ. eigenvalues -- -0.33378 -0.33008 -0.32985 -0.32215 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26435 Alpha virt. eigenvalues -- -0.03117 -0.00782 0.00139 0.06851 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12218 0.12632 0.14255 0.14454 Alpha virt. eigenvalues -- 0.15695 0.16544 0.17182 0.17863 0.18641 Alpha virt. eigenvalues -- 0.18914 0.20842 0.21272 0.22502 0.24734 Alpha virt. eigenvalues -- 0.25033 0.27228 0.33494 0.33960 0.34174 Alpha virt. eigenvalues -- 0.36546 0.39371 0.41767 0.45279 0.47233 Alpha virt. eigenvalues -- 0.49938 0.52030 0.53935 0.55502 0.57754 Alpha virt. eigenvalues -- 0.58035 0.59495 0.59962 0.61230 0.62186 Alpha virt. eigenvalues -- 0.62474 0.62548 0.63939 0.66103 0.67600 Alpha virt. eigenvalues -- 0.70109 0.70120 0.70216 0.74755 0.75652 Alpha virt. eigenvalues -- 0.77333 0.79173 0.80720 0.81534 0.82991 Alpha virt. eigenvalues -- 0.83154 0.83515 0.84015 0.85495 0.85847 Alpha virt. eigenvalues -- 0.85970 0.87640 0.89149 0.90612 0.94620 Alpha virt. eigenvalues -- 0.94731 0.97309 0.98022 1.00595 1.01372 Alpha virt. eigenvalues -- 1.02123 1.06459 1.07391 1.07652 1.11037 Alpha virt. eigenvalues -- 1.12722 1.17552 1.19639 1.22351 1.24056 Alpha virt. eigenvalues -- 1.28443 1.33087 1.36369 1.39464 1.39563 Alpha virt. eigenvalues -- 1.45514 1.48295 1.52906 1.56839 1.60447 Alpha virt. eigenvalues -- 1.60815 1.62718 1.66304 1.67764 1.68148 Alpha virt. eigenvalues -- 1.70420 1.71800 1.72573 1.72914 1.76188 Alpha virt. eigenvalues -- 1.76451 1.77684 1.78930 1.80595 1.84448 Alpha virt. eigenvalues -- 1.85316 1.86648 1.88106 1.89116 1.89880 Alpha virt. eigenvalues -- 1.95071 1.97356 1.98926 1.99854 2.00291 Alpha virt. eigenvalues -- 2.02222 2.04290 2.05556 2.05656 2.11060 Alpha virt. eigenvalues -- 2.14020 2.16961 2.20939 2.22363 2.24398 Alpha virt. eigenvalues -- 2.26600 2.31772 2.33410 2.34509 2.38654 Alpha virt. eigenvalues -- 2.41850 2.44115 2.44561 2.45640 2.49758 Alpha virt. eigenvalues -- 2.53180 2.58688 2.60769 2.61403 2.64843 Alpha virt. eigenvalues -- 2.65894 2.69563 2.71379 2.73220 2.73639 Alpha virt. eigenvalues -- 2.74198 2.80633 2.81070 2.84858 2.88761 Alpha virt. eigenvalues -- 2.95474 2.98663 3.00501 3.13792 3.22301 Alpha virt. eigenvalues -- 4.04337 4.11543 4.12405 4.23887 4.25434 Alpha virt. eigenvalues -- 4.34735 4.41114 4.43045 4.52480 4.59064 Alpha virt. eigenvalues -- 4.63936 4.87443 4.97911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941889 0.382196 -0.045190 0.662996 0.369387 -0.045117 2 C 0.382196 4.932349 -0.002640 -0.045169 -0.045125 0.005424 3 C -0.045190 -0.002640 4.932282 0.382185 0.005425 -0.045125 4 C 0.662996 -0.045169 0.382185 4.942007 -0.045126 0.369384 5 H 0.369387 -0.045125 0.005425 -0.045126 0.579945 -0.006433 6 H -0.045117 0.005424 -0.045125 0.369384 -0.006433 0.579938 7 C -0.038503 0.341989 -0.036455 -0.027332 0.003103 0.000050 8 H -0.003665 -0.024738 0.002397 0.000373 0.000684 -0.000010 9 C -0.027334 -0.036466 0.341975 -0.038494 0.000050 0.003104 10 H 0.000372 0.002399 -0.024717 -0.003667 -0.000009 0.000683 11 H 0.006239 -0.000119 0.371794 -0.032817 -0.000122 -0.005363 12 H -0.032800 0.371794 -0.000119 0.006238 -0.005362 -0.000122 13 C -0.031614 -0.039977 0.373590 -0.036249 -0.000171 0.003507 14 H 0.000993 0.001201 -0.031825 0.004613 0.000018 -0.000169 15 H 0.001939 0.001426 -0.030670 -0.003987 -0.000011 0.000544 16 C -0.036231 0.373547 -0.039977 -0.031625 0.003508 -0.000171 17 H 0.004613 -0.031858 0.001189 0.000993 -0.000169 0.000018 18 H -0.003986 -0.030641 0.001436 0.001934 0.000542 -0.000011 19 C 0.003904 -0.024660 0.000230 0.000899 -0.000113 0.000012 20 C 0.000899 0.000226 -0.024670 0.003902 0.000012 -0.000113 21 O -0.000119 0.000158 0.000164 -0.000119 0.000000 0.000000 22 O -0.000008 -0.000012 0.002073 0.000079 0.000000 0.000001 23 O 0.000079 0.002066 -0.000012 -0.000007 0.000001 0.000000 7 8 9 10 11 12 1 C -0.038503 -0.003665 -0.027334 0.000372 0.006239 -0.032800 2 C 0.341989 -0.024738 -0.036466 0.002399 -0.000119 0.371794 3 C -0.036455 0.002397 0.341975 -0.024717 0.371794 -0.000119 4 C -0.027332 0.000373 -0.038494 -0.003667 -0.032817 0.006238 5 H 0.003103 0.000684 0.000050 -0.000009 -0.000122 -0.005362 6 H 0.000050 -0.000010 0.003104 0.000683 -0.005363 -0.000122 7 C 5.427726 0.356987 0.242086 -0.028817 0.005692 -0.040456 8 H 0.356987 0.539896 -0.028812 -0.006648 -0.000129 -0.003493 9 C 0.242086 -0.028812 5.427670 0.356982 -0.040433 0.005694 10 H -0.028817 -0.006648 0.356982 0.539901 -0.003496 -0.000129 11 H 0.005692 -0.000129 -0.040433 -0.003496 0.582267 -0.000001 12 H -0.040456 -0.003493 0.005694 -0.000129 -0.000001 0.582262 13 C -0.022898 0.000050 -0.039343 0.004893 -0.037222 0.005096 14 H 0.001808 -0.000015 -0.010549 0.000081 -0.001353 -0.000129 15 H 0.000128 0.000012 0.005469 -0.000150 -0.002647 -0.000138 16 C -0.039356 0.004895 -0.022897 0.000050 0.005095 -0.037236 17 H -0.010570 0.000081 0.001814 -0.000015 -0.000129 -0.001348 18 H 0.005467 -0.000150 0.000128 0.000012 -0.000138 -0.002654 19 C 0.281845 -0.028593 -0.039999 0.003705 -0.000080 -0.002351 20 C -0.039999 0.003707 0.281859 -0.028608 -0.002349 -0.000080 21 O -0.091151 0.001873 -0.091159 0.001873 0.000087 0.000087 22 O 0.003333 -0.000037 -0.075055 -0.000882 0.003684 0.000001 23 O -0.075045 -0.000880 0.003333 -0.000036 0.000001 0.003692 13 14 15 16 17 18 1 C -0.031614 0.000993 0.001939 -0.036231 0.004613 -0.003986 2 C -0.039977 0.001201 0.001426 0.373547 -0.031858 -0.030641 3 C 0.373590 -0.031825 -0.030670 -0.039977 0.001189 0.001436 4 C -0.036249 0.004613 -0.003987 -0.031625 0.000993 0.001934 5 H -0.000171 0.000018 -0.000011 0.003508 -0.000169 0.000542 6 H 0.003507 -0.000169 0.000544 -0.000171 0.000018 -0.000011 7 C -0.022898 0.001808 0.000128 -0.039356 -0.010570 0.005467 8 H 0.000050 -0.000015 0.000012 0.004895 0.000081 -0.000150 9 C -0.039343 -0.010549 0.005469 -0.022897 0.001814 0.000128 10 H 0.004893 0.000081 -0.000150 0.000050 -0.000015 0.000012 11 H -0.037222 -0.001353 -0.002647 0.005095 -0.000129 -0.000138 12 H 0.005096 -0.000129 -0.000138 -0.037236 -0.001348 -0.002654 13 C 5.102566 0.364684 0.371883 0.344820 -0.032676 -0.029377 14 H 0.364684 0.566128 -0.032940 -0.032676 -0.007227 0.003833 15 H 0.371883 -0.032940 0.569893 -0.029380 0.003838 -0.010146 16 C 0.344820 -0.032676 -0.029380 5.102674 0.364687 0.371889 17 H -0.032676 -0.007227 0.003838 0.364687 0.566170 -0.032944 18 H -0.029377 0.003833 -0.010146 0.371889 -0.032944 0.569858 19 C 0.001737 -0.000544 -0.000042 -0.006731 0.009815 0.000107 20 C -0.006733 0.009791 0.000107 0.001740 -0.000545 -0.000042 21 O 0.000999 -0.000534 0.000015 0.001003 -0.000534 0.000015 22 O -0.002609 0.001692 -0.000007 0.000036 -0.000002 -0.000001 23 O 0.000036 -0.000002 -0.000001 -0.002612 0.001689 -0.000007 19 20 21 22 23 1 C 0.003904 0.000899 -0.000119 -0.000008 0.000079 2 C -0.024660 0.000226 0.000158 -0.000012 0.002066 3 C 0.000230 -0.024670 0.000164 0.002073 -0.000012 4 C 0.000899 0.003902 -0.000119 0.000079 -0.000007 5 H -0.000113 0.000012 0.000000 0.000000 0.000001 6 H 0.000012 -0.000113 0.000000 0.000001 0.000000 7 C 0.281845 -0.039999 -0.091151 0.003333 -0.075045 8 H -0.028593 0.003707 0.001873 -0.000037 -0.000880 9 C -0.039999 0.281859 -0.091159 -0.075055 0.003333 10 H 0.003705 -0.028608 0.001873 -0.000882 -0.000036 11 H -0.000080 -0.002349 0.000087 0.003684 0.000001 12 H -0.002351 -0.000080 0.000087 0.000001 0.003692 13 C 0.001737 -0.006733 0.000999 -0.002609 0.000036 14 H -0.000544 0.009791 -0.000534 0.001692 -0.000002 15 H -0.000042 0.000107 0.000015 -0.000007 -0.000001 16 C -0.006731 0.001740 0.001003 0.000036 -0.002612 17 H 0.009815 -0.000545 -0.000534 -0.000002 0.001689 18 H 0.000107 -0.000042 0.000015 -0.000001 -0.000007 19 C 4.385665 -0.015401 0.208907 -0.000010 0.598811 20 C -0.015401 4.385657 0.208957 0.598815 -0.000012 21 O 0.208907 0.208957 8.336603 -0.064905 -0.064897 22 O -0.000010 0.598815 -0.064905 7.969820 -0.000031 23 O 0.598811 -0.000012 -0.064897 -0.000031 7.969807 Mulliken charges: 1 1 C -0.110936 2 C -0.133369 3 C -0.133338 4 C -0.111009 5 H 0.139969 6 H 0.139971 7 C -0.219634 8 H 0.186215 9 C -0.219622 10 H 0.186225 11 H 0.151540 12 H 0.151555 13 C -0.294989 14 H 0.163122 15 H 0.154865 16 C -0.295053 17 H 0.163113 18 H 0.154876 19 C 0.622890 20 C 0.622882 21 O -0.447325 22 O -0.435974 23 O -0.435973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029033 2 C 0.018186 3 C 0.018202 4 C 0.028961 7 C -0.033419 9 C -0.033398 13 C 0.022998 16 C 0.022935 19 C 0.622890 20 C 0.622882 21 O -0.447325 22 O -0.435974 23 O -0.435973 Electronic spatial extent (au): = 1834.0551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5536 Y= -0.0007 Z= -1.3860 Tot= 4.7599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1665 YY= -82.5529 ZZ= -70.1441 XY= 0.0002 XZ= -2.0147 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2120 YY= -4.5984 ZZ= 7.8104 XY= 0.0002 XZ= -2.0147 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1363 YYY= -0.0113 ZZZ= -0.2626 XYY= -25.4851 XXY= 0.0070 XXZ= -7.5334 XZZ= 8.7792 YZZ= 0.0024 YYZ= -3.3375 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9056 YYYY= -841.1980 ZZZZ= -365.8026 XXXY= 0.0134 XXXZ= 5.4026 YYYX= -0.0003 YYYZ= -0.0046 ZZZX= -5.7467 ZZZY= -0.0059 XXYY= -360.9287 XXZZ= -248.0766 YYZZ= -182.7261 XXYZ= -0.0038 YYXZ= 0.5808 ZZXY= 0.0009 N-N= 8.324260463239D+02 E-N=-3.092125371040D+03 KE= 6.072041743966D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\24-Oct- 2013\0\\# opt b3lyp/6-31g(d) geom=connectivity\\exo\\0,1\C,-2.09244114 92,0.5825969261,-0.4751020697\C,-0.6096930919,0.4527237438,-0.19301402 97\C,-1.4835146242,2.8945945204,-0.2464854421\C,-2.5434270948,1.842952 0855,-0.5028198564\H,-2.7196411428,-0.2921109026,-0.6238095937\H,-3.58 09232445,2.1149046518,-0.6767809696\C,0.1268050098,1.2517387058,-1.315 6859818\H,-0.008896691,0.733229864,-2.2698671273\C,-0.39164853,2.70117 91777,-1.3471708465\H,-0.8116461042,2.9790226016,-2.3188537805\H,-1.87 23718364,3.9148640629,-0.2890162992\H,-0.2623321455,-0.5832866147,-0.1 904336835\C,-0.8524507939,2.5991042745,1.1440060169\H,-0.0475664215,3. 314670619,1.3479475542\H,-1.6125438577,2.756895646,1.9149039936\C,-0.3 280400668,1.1352464066,1.1758465597\H,0.7454441832,1.1017867988,1.3951 261954\H,-0.8249751472,0.5609334705,1.9633565458\C,1.621622169,1.38720 16726,-1.0715846387\C,0.8467349719,3.5535370976,-1.1184493601\O,1.9623 931247,2.7336680186,-0.96507332\O,0.9367476644,4.7460689311,-1.0546981 831\O,2.4463702085,0.5255943525,-0.9633841134\\Version=ES64L-G09RevD.0 1\State=1-A\HF=-612.7557854\RMSD=3.374e-09\RMSF=1.528e-05\Dipole=-1.76 32036,-0.6308315,-0.0080368\Quadrupole=-2.6489246,-3.3025217,5.9514462 ,0.2941442,0.8797233,0.516497\PG=C01 [X(C10H10O3)]\\@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 49 minutes 9.6 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 16:05:48 2013.