Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385119/Gau-111901.inp" -scrdir="/scratch/webmo-1704971/385119/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 111902. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/18=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; --------------------------------- C9H10O3 2-(p-tolyloxy)acetic acid --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 O 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 O 12 B14 11 A13 10 D12 0 H 11 B15 12 A14 13 D13 0 H 11 B16 12 A15 13 D14 0 H 4 B17 3 A16 2 D15 0 H 3 B18 2 A17 7 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.5 B10 1.5 B11 1.54 B12 1.5 B13 1.05 B14 1.275 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 120. A12 120. A13 120. A14 109.47122 A15 109.47122 A16 120. A17 120. A18 109.47122 A19 109.47122 A20 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 180. D8 180. D9 -180. D10 -60. D11 -180. D12 120. D13 -180. D14 60. D15 -180. D16 -180. D17 -180. D18 -60. D19 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,20) 1.09 estimate D2E/DX2 ! ! R3 R(1,21) 1.09 estimate D2E/DX2 ! ! R4 R(1,22) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,19) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,18) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,10) 1.5 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,9) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.09 estimate D2E/DX2 ! ! R16 R(10,11) 1.5 estimate D2E/DX2 ! ! R17 R(11,12) 1.54 estimate D2E/DX2 ! ! R18 R(11,16) 1.09 estimate D2E/DX2 ! ! R19 R(11,17) 1.09 estimate D2E/DX2 ! ! R20 R(12,13) 1.5 estimate D2E/DX2 ! ! R21 R(12,15) 1.275 estimate D2E/DX2 ! ! R22 R(13,14) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A4 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A5 A(20,1,22) 109.4712 estimate D2E/DX2 ! ! A6 A(21,1,22) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,19) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,19) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,18) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,18) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A25 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A27 A(10,11,16) 109.4712 estimate D2E/DX2 ! ! A28 A(10,11,17) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,16) 109.4712 estimate D2E/DX2 ! ! A30 A(12,11,17) 109.4712 estimate D2E/DX2 ! ! A31 A(16,11,17) 109.4712 estimate D2E/DX2 ! ! A32 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A33 A(11,12,15) 120.0 estimate D2E/DX2 ! ! A34 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A35 A(12,13,14) 120.0 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(21,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(22,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,19) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,19) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,18) 180.0 estimate D2E/DX2 ! ! D17 D(19,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(19,3,4,18) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(18,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(18,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,10,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D32 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D33 D(5,10,11,12) -180.0 estimate D2E/DX2 ! ! D34 D(5,10,11,16) -60.0 estimate D2E/DX2 ! ! D35 D(5,10,11,17) 60.0 estimate D2E/DX2 ! ! D36 D(10,11,12,13) -60.0 estimate D2E/DX2 ! ! D37 D(10,11,12,15) 120.0 estimate D2E/DX2 ! ! D38 D(16,11,12,13) 180.0 estimate D2E/DX2 ! ! D39 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D40 D(17,11,12,13) 60.0 estimate D2E/DX2 ! ! D41 D(17,11,12,15) -120.0 estimate D2E/DX2 ! ! D42 D(11,12,13,14) -180.0 estimate D2E/DX2 ! ! D43 D(15,12,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 110 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 8 0 0.000000 0.000000 5.889000 11 6 0 -1.299038 0.000000 6.639000 12 6 0 -1.017635 0.000000 8.153071 13 8 0 -0.242005 -1.125000 8.771758 14 1 0 -0.050139 -1.125000 9.804079 15 8 0 -1.443941 0.956250 8.880721 16 1 0 -1.870609 0.889981 6.375676 17 1 0 -1.870609 -0.889981 6.375676 18 1 0 2.177621 0.000000 4.221750 19 1 0 2.177621 0.000000 1.707250 20 1 0 -1.027662 0.000000 -0.363333 21 1 0 0.513831 0.889981 -0.363333 22 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 O 5.889000 4.349000 3.840293 2.532973 1.500000 11 C 6.764896 5.261872 5.065383 3.897365 2.598076 12 C 8.216335 6.690911 6.315694 5.010564 3.899207 13 O 8.846916 7.322739 6.778434 5.422388 4.531308 14 H 9.868541 8.340452 7.742343 6.360653 5.530933 15 O 9.048016 7.542252 7.212528 5.930029 4.814036 16 H 6.703767 5.260704 5.237476 4.208648 2.870214 17 H 6.703767 5.260704 5.237476 4.208648 2.870214 18 H 4.750285 3.454536 2.184034 1.090000 2.184034 19 H 2.767081 2.184034 1.090000 2.184034 3.454536 20 H 1.090000 2.163046 3.457575 4.629883 4.862177 21 H 1.090000 2.163046 2.855081 4.199105 4.862177 22 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 O 2.532973 3.840293 4.714771 2.742582 0.000000 11 C 2.962972 4.387237 5.009398 2.571965 1.500000 12 C 4.481531 5.904774 6.549365 4.098885 2.482257 13 O 5.311129 6.689766 7.410769 5.070977 3.103946 14 H 6.341174 7.726348 8.446919 6.078997 4.073817 15 O 5.295276 6.700393 7.274022 4.812350 3.456845 16 H 2.912384 4.266195 4.762407 2.350685 2.127933 17 H 2.912384 4.266195 4.762407 2.350685 2.127933 18 H 3.454536 3.939000 5.029000 4.355242 2.742582 19 H 3.939000 3.454536 4.355242 5.029000 4.714771 20 H 4.045331 2.623682 2.368485 4.727092 6.336226 21 H 4.490884 3.269104 3.510455 5.390637 6.336226 22 H 4.490884 3.269104 3.510455 5.390637 6.336226 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 O 2.632793 1.500000 0.000000 14 H 3.583727 2.219797 1.050000 0.000000 15 O 2.441460 1.275000 2.405852 2.669621 0.000000 16 H 1.090000 2.163046 3.528982 4.373581 2.541985 17 H 1.090000 2.163046 2.906681 3.888868 3.140998 18 H 4.234413 5.066058 5.274730 6.114813 5.977971 19 H 6.034013 7.194322 7.551654 8.472731 8.092516 20 H 7.007590 8.516411 9.237574 10.276062 9.302701 21 H 7.287745 8.698655 9.385165 10.380486 9.449328 22 H 7.287745 8.698655 9.169319 10.185753 9.627772 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 4.671149 4.671149 0.000000 19 H 6.242951 6.242951 2.514500 0.000000 20 H 6.849589 6.849589 5.594357 3.815908 0.000000 21 H 7.148413 7.366687 4.958150 2.801353 1.779963 22 H 7.366686 7.148413 4.958150 2.801353 1.779963 21 22 21 H 0.000000 22 H 1.779963 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.744192 -0.283500 0.085087 2 6 0 3.218653 -0.081485 0.025749 3 6 0 2.681160 1.209543 -0.245446 4 6 0 1.270036 1.396406 -0.300334 5 6 0 0.396406 0.292241 -0.084026 6 6 0 0.933899 -0.998788 0.187169 7 6 0 2.345022 -1.185651 0.242056 8 1 0 2.756302 -2.173521 0.449570 9 1 0 0.265414 -1.843674 0.352683 10 8 0 -1.089509 0.489007 -0.141823 11 6 0 -2.009443 -0.673680 0.085949 12 6 0 -3.470959 -0.201889 -0.027991 13 8 0 -3.991089 0.858331 0.896887 14 1 0 -4.987577 1.180007 0.819201 15 8 0 -4.238871 -0.712469 -0.908470 16 1 0 -1.816238 -1.441956 -0.662733 17 1 0 -1.836683 -1.084221 1.080791 18 1 0 0.858756 2.384276 -0.507847 19 1 0 3.349645 2.054429 -0.410960 20 1 0 4.964108 -1.328787 0.302137 21 1 0 5.184338 -0.011215 -0.874200 22 1 0 5.163893 0.346520 0.869323 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1487386 0.3378285 0.3182178 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 627.3671473706 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.24D-06 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.775356797 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17956 -19.16453 -19.14695 -10.35003 -10.27280 Alpha occ. eigenvalues -- -10.25751 -10.19775 -10.19588 -10.19572 -10.19348 Alpha occ. eigenvalues -- -10.19328 -10.17586 -1.06622 -1.02498 -0.99932 Alpha occ. eigenvalues -- -0.85743 -0.78319 -0.75674 -0.74898 -0.68448 Alpha occ. eigenvalues -- -0.62822 -0.60896 -0.58907 -0.53446 -0.51894 Alpha occ. eigenvalues -- -0.48859 -0.47709 -0.47144 -0.47036 -0.45029 Alpha occ. eigenvalues -- -0.43582 -0.43099 -0.41494 -0.40501 -0.39505 Alpha occ. eigenvalues -- -0.37819 -0.37235 -0.36173 -0.34451 -0.32995 Alpha occ. eigenvalues -- -0.32169 -0.29763 -0.26546 -0.23611 Alpha virt. eigenvalues -- -0.06387 -0.03450 -0.01977 -0.01856 -0.00132 Alpha virt. eigenvalues -- 0.01002 0.02030 0.03059 0.03264 0.04004 Alpha virt. eigenvalues -- 0.04937 0.05087 0.05547 0.06593 0.06866 Alpha virt. eigenvalues -- 0.07596 0.08141 0.08452 0.09335 0.09991 Alpha virt. eigenvalues -- 0.10275 0.10774 0.11360 0.11460 0.12149 Alpha virt. eigenvalues -- 0.13126 0.13802 0.13910 0.14676 0.15487 Alpha virt. eigenvalues -- 0.16043 0.16436 0.16593 0.16949 0.17651 Alpha virt. eigenvalues -- 0.18039 0.18213 0.19313 0.19381 0.19905 Alpha virt. eigenvalues -- 0.20472 0.21035 0.21262 0.21360 0.21696 Alpha virt. eigenvalues -- 0.22577 0.22884 0.23537 0.24287 0.25194 Alpha virt. eigenvalues -- 0.25721 0.26211 0.26453 0.27130 0.27365 Alpha virt. eigenvalues -- 0.27557 0.28210 0.29012 0.29224 0.30623 Alpha virt. eigenvalues -- 0.30993 0.31141 0.32429 0.32994 0.34881 Alpha virt. eigenvalues -- 0.35736 0.36041 0.36935 0.38667 0.38968 Alpha virt. eigenvalues -- 0.40362 0.40852 0.42684 0.44946 0.45986 Alpha virt. eigenvalues -- 0.46969 0.47501 0.48369 0.49006 0.50274 Alpha virt. eigenvalues -- 0.50937 0.51443 0.53471 0.53842 0.54173 Alpha virt. eigenvalues -- 0.54997 0.56055 0.57336 0.57910 0.58935 Alpha virt. eigenvalues -- 0.59779 0.60224 0.61060 0.61878 0.62325 Alpha virt. eigenvalues -- 0.64127 0.64816 0.65422 0.65805 0.66512 Alpha virt. eigenvalues -- 0.66837 0.67339 0.67644 0.68437 0.68788 Alpha virt. eigenvalues -- 0.71405 0.72470 0.73716 0.74587 0.74938 Alpha virt. eigenvalues -- 0.76900 0.77463 0.77877 0.79639 0.80047 Alpha virt. eigenvalues -- 0.80647 0.82142 0.82992 0.83778 0.84546 Alpha virt. eigenvalues -- 0.86093 0.87599 0.88206 0.92513 0.92942 Alpha virt. eigenvalues -- 0.95309 0.97231 0.98185 0.98981 1.00534 Alpha virt. eigenvalues -- 1.00689 1.04573 1.05160 1.05543 1.06940 Alpha virt. eigenvalues -- 1.07475 1.09184 1.09923 1.11395 1.13749 Alpha virt. eigenvalues -- 1.14674 1.15685 1.16513 1.17216 1.18229 Alpha virt. eigenvalues -- 1.20051 1.21137 1.21471 1.23052 1.25718 Alpha virt. eigenvalues -- 1.26194 1.27004 1.28524 1.29750 1.30760 Alpha virt. eigenvalues -- 1.30851 1.32204 1.33093 1.34177 1.36409 Alpha virt. eigenvalues -- 1.38157 1.38576 1.39503 1.42116 1.43324 Alpha virt. eigenvalues -- 1.44832 1.44986 1.48582 1.51520 1.52511 Alpha virt. eigenvalues -- 1.52639 1.55209 1.57392 1.58452 1.60391 Alpha virt. eigenvalues -- 1.62475 1.64438 1.65490 1.69028 1.69166 Alpha virt. eigenvalues -- 1.71556 1.75057 1.75270 1.76502 1.77733 Alpha virt. eigenvalues -- 1.78415 1.84195 1.85637 1.87065 1.88740 Alpha virt. eigenvalues -- 1.91196 1.94151 1.96061 1.96173 1.98635 Alpha virt. eigenvalues -- 2.03397 2.05726 2.12978 2.14056 2.16560 Alpha virt. eigenvalues -- 2.19011 2.19533 2.21397 2.25334 2.27188 Alpha virt. eigenvalues -- 2.29444 2.32865 2.32991 2.34393 2.36025 Alpha virt. eigenvalues -- 2.37307 2.39729 2.42790 2.45599 2.48066 Alpha virt. eigenvalues -- 2.50462 2.56569 2.57683 2.59751 2.61880 Alpha virt. eigenvalues -- 2.62167 2.62868 2.71347 2.72421 2.72988 Alpha virt. eigenvalues -- 2.73505 2.74254 2.76947 2.82565 2.83183 Alpha virt. eigenvalues -- 2.84549 2.84706 2.86507 2.87208 2.89374 Alpha virt. eigenvalues -- 2.89624 2.92292 2.98592 3.06008 3.07218 Alpha virt. eigenvalues -- 3.07910 3.09121 3.10756 3.14201 3.14995 Alpha virt. eigenvalues -- 3.18627 3.19218 3.23336 3.24554 3.29573 Alpha virt. eigenvalues -- 3.30805 3.31375 3.32428 3.33874 3.35573 Alpha virt. eigenvalues -- 3.36629 3.37879 3.38020 3.38611 3.40137 Alpha virt. eigenvalues -- 3.42285 3.43422 3.46734 3.47127 3.47557 Alpha virt. eigenvalues -- 3.49265 3.51034 3.53242 3.55384 3.55828 Alpha virt. eigenvalues -- 3.57593 3.57622 3.59341 3.60132 3.61237 Alpha virt. eigenvalues -- 3.65226 3.68091 3.69886 3.70396 3.72547 Alpha virt. eigenvalues -- 3.73070 3.77016 3.80320 3.81148 3.82292 Alpha virt. eigenvalues -- 3.86135 3.91235 3.94325 3.98273 4.00793 Alpha virt. eigenvalues -- 4.02277 4.06048 4.09084 4.16694 4.19012 Alpha virt. eigenvalues -- 4.21493 4.23395 4.34074 4.42031 4.47311 Alpha virt. eigenvalues -- 4.59138 4.73654 4.77351 4.95359 5.02880 Alpha virt. eigenvalues -- 5.04657 5.13654 5.14557 5.20917 5.34908 Alpha virt. eigenvalues -- 5.53424 5.67272 5.84418 6.72012 6.78831 Alpha virt. eigenvalues -- 6.80823 6.90618 6.90876 6.94709 6.99916 Alpha virt. eigenvalues -- 7.02764 7.03926 7.09216 7.19955 7.28350 Alpha virt. eigenvalues -- 7.31437 7.39448 7.49845 23.63532 23.77633 Alpha virt. eigenvalues -- 23.87032 23.89219 23.92674 23.96729 24.04030 Alpha virt. eigenvalues -- 24.05468 24.16407 49.87829 49.92654 50.02150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.568434 -0.115369 -0.188456 0.131885 -0.116218 -0.218960 2 C -0.115369 5.710274 0.072642 0.861915 -1.076212 0.640586 3 C -0.188456 0.072642 6.729010 -0.936286 0.439745 -0.089511 4 C 0.131885 0.861915 -0.936286 12.215881 -1.484460 -2.783788 5 C -0.116218 -1.076212 0.439745 -1.484460 8.261750 -0.878902 6 C -0.218960 0.640586 -0.089511 -2.783788 -0.878902 11.770052 7 C 0.250637 -0.601686 -0.144727 -1.334724 0.518875 -3.900920 8 H -0.009806 -0.030303 0.024522 -0.014123 0.005987 0.046347 9 H 0.002247 0.034699 -0.008703 0.008317 -0.114970 0.492843 10 O 0.001093 -0.036952 0.008772 -0.627110 0.569514 -0.000380 11 C -0.018924 -0.014646 0.078277 -0.297493 -0.237951 0.423850 12 C -0.000669 0.013427 -0.015013 0.097893 0.051579 -0.077973 13 O 0.000029 0.000397 0.000393 0.018502 -0.014956 -0.005026 14 H 0.000001 0.000047 -0.000081 0.001140 0.003202 -0.001880 15 O -0.000015 -0.000559 0.000713 -0.002139 -0.012846 0.010245 16 H -0.000036 0.001872 -0.000665 -0.023674 -0.053891 0.056646 17 H -0.000292 -0.005982 0.002322 -0.023510 -0.064094 0.045222 18 H 0.001852 0.017151 -0.091123 0.398573 -0.028625 0.054820 19 H 0.010477 -0.046822 0.382525 -0.048003 0.009586 -0.016389 20 H 0.423063 -0.062453 0.014124 0.006565 -0.002066 0.046138 21 H 0.399811 -0.010547 -0.031733 -0.003324 -0.000359 0.002065 22 H 0.401840 -0.010015 -0.041046 -0.003167 -0.000744 -0.002126 7 8 9 10 11 12 1 C 0.250637 -0.009806 0.002247 0.001093 -0.018924 -0.000669 2 C -0.601686 -0.030303 0.034699 -0.036952 -0.014646 0.013427 3 C -0.144727 0.024522 -0.008703 0.008772 0.078277 -0.015013 4 C -1.334724 -0.014123 0.008317 -0.627110 -0.297493 0.097893 5 C 0.518875 0.005987 -0.114970 0.569514 -0.237951 0.051579 6 C -3.900920 0.046347 0.492843 -0.000380 0.423850 -0.077973 7 C 12.153299 0.303336 -0.095280 0.092632 -0.283290 -0.129019 8 H 0.303336 0.579715 -0.004762 -0.000374 0.002070 0.000100 9 H -0.095280 -0.004762 0.592012 -0.013385 0.010532 0.008504 10 O 0.092632 -0.000374 -0.013385 8.360021 0.183939 -0.073765 11 C -0.283290 0.002070 0.010532 0.183939 5.224366 -0.054824 12 C -0.129019 0.000100 0.008504 -0.073765 -0.054824 5.406155 13 O 0.001575 0.000000 0.000087 0.014713 -0.037986 0.297071 14 H -0.000271 -0.000000 0.000000 -0.001142 -0.026695 0.016305 15 O 0.002913 0.000000 0.000078 0.002955 0.078632 0.312980 16 H 0.000222 0.000032 -0.000246 -0.029932 0.418930 -0.028881 17 H 0.028055 0.000029 -0.000466 -0.025066 0.443820 -0.068832 18 H -0.016521 0.000090 -0.000271 0.001010 0.001999 -0.001063 19 H 0.041324 -0.000386 0.000089 -0.000343 -0.000206 -0.000006 20 H -0.058237 0.005652 -0.000068 -0.000002 0.000079 0.000003 21 H 0.004006 0.000096 0.000019 -0.000008 0.000050 0.000003 22 H 0.015340 0.000090 0.000018 -0.000005 -0.000005 0.000004 13 14 15 16 17 18 1 C 0.000029 0.000001 -0.000015 -0.000036 -0.000292 0.001852 2 C 0.000397 0.000047 -0.000559 0.001872 -0.005982 0.017151 3 C 0.000393 -0.000081 0.000713 -0.000665 0.002322 -0.091123 4 C 0.018502 0.001140 -0.002139 -0.023674 -0.023510 0.398573 5 C -0.014956 0.003202 -0.012846 -0.053891 -0.064094 -0.028625 6 C -0.005026 -0.001880 0.010245 0.056646 0.045222 0.054820 7 C 0.001575 -0.000271 0.002913 0.000222 0.028055 -0.016521 8 H 0.000000 -0.000000 0.000000 0.000032 0.000029 0.000090 9 H 0.000087 0.000000 0.000078 -0.000246 -0.000466 -0.000271 10 O 0.014713 -0.001142 0.002955 -0.029932 -0.025066 0.001010 11 C -0.037986 -0.026695 0.078632 0.418930 0.443820 0.001999 12 C 0.297071 0.016305 0.312980 -0.028881 -0.068832 -0.001063 13 O 8.003063 0.247911 -0.079961 0.005296 -0.002191 -0.000015 14 H 0.247911 0.444052 0.011372 -0.000164 -0.000177 -0.000001 15 O -0.079961 0.011372 8.089723 -0.000783 0.001533 0.000003 16 H 0.005296 -0.000164 -0.000783 0.539909 -0.052708 0.000070 17 H -0.002191 -0.000177 0.001533 -0.052708 0.564257 0.000067 18 H -0.000015 -0.000001 0.000003 0.000070 0.000067 0.560655 19 H 0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.005236 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000017 21 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000004 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000006 19 20 21 22 1 C 0.010477 0.423063 0.399811 0.401840 2 C -0.046822 -0.062453 -0.010547 -0.010015 3 C 0.382525 0.014124 -0.031733 -0.041046 4 C -0.048003 0.006565 -0.003324 -0.003167 5 C 0.009586 -0.002066 -0.000359 -0.000744 6 C -0.016389 0.046138 0.002065 -0.002126 7 C 0.041324 -0.058237 0.004006 0.015340 8 H -0.000386 0.005652 0.000096 0.000090 9 H 0.000089 -0.000068 0.000019 0.000018 10 O -0.000343 -0.000002 -0.000008 -0.000005 11 C -0.000206 0.000079 0.000050 -0.000005 12 C -0.000006 0.000003 0.000003 0.000004 13 O 0.000000 0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 16 H -0.000001 0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.005236 0.000017 -0.000004 -0.000006 19 H 0.573311 -0.000077 0.001518 0.001518 20 H -0.000077 0.561223 -0.024317 -0.024317 21 H 0.001518 -0.024317 0.564452 -0.036990 22 H 0.001518 -0.024317 -0.036990 0.564484 Mulliken charges: 1 1 C -0.522623 2 C 0.658537 3 C -0.205700 4 C -0.158870 5 C 0.226053 6 C 0.387040 7 C -0.847540 8 H 0.091690 9 H 0.088705 10 O -0.426186 11 C 0.105477 12 C 0.246021 13 O -0.448903 14 H 0.306382 15 O -0.414844 16 H 0.168003 17 H 0.158012 18 H 0.106559 19 H 0.097122 20 H 0.114673 21 H 0.135264 22 H 0.135127 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.137559 2 C 0.658537 3 C -0.108578 4 C -0.052312 5 C 0.226053 6 C 0.475745 7 C -0.755850 10 O -0.426186 11 C 0.431492 12 C 0.246021 13 O -0.142521 15 O -0.414844 Electronic spatial extent (au): = 3333.6441 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9835 Y= -0.4907 Z= 1.3379 Tot= 2.4423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4268 YY= -65.9060 ZZ= -76.2830 XY= -3.7254 XZ= -6.9730 YZ= -3.1942 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4452 YY= 2.9659 ZZ= -7.4111 XY= -3.7254 XZ= -6.9730 YZ= -3.1942 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0379 YYY= 4.2873 ZZZ= 0.3760 XYY= -6.4992 XXY= 43.0345 XXZ= 36.5033 XZZ= -8.5029 YZZ= 0.6823 YYZ= 1.0603 XYZ= 1.4086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3472.5170 YYYY= -400.3226 ZZZZ= -171.1631 XXXY= -241.2971 XXXZ= -199.1646 YYYX= -14.7300 YYYZ= -6.3901 ZZZX= -3.7113 ZZZY= 4.4369 XXYY= -654.7642 XXZZ= -702.8670 YYZZ= -103.6844 XXYZ= -13.8177 YYXZ= -9.1736 ZZXY= -4.2162 N-N= 6.273671473706D+02 E-N=-2.596547749805D+03 KE= 5.710070017178D+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 -0.001108627 0.000003749 0.022604954 2 6 -0.003725098 0.000005546 0.002141200 3 6 -0.028115340 0.000049052 0.020967640 4 6 -0.013384690 0.000117592 -0.001177705 5 6 -0.022809182 -0.000461606 0.021320964 6 6 0.019081713 -0.000010735 -0.007248389 7 6 0.027448522 -0.000039288 0.016227632 8 1 0.004126138 0.000014461 0.002927953 9 1 0.004419739 -0.000005481 -0.004309810 10 8 -0.009497657 -0.001045192 -0.031052074 11 6 0.037345895 -0.013971399 -0.018557043 12 6 0.002825273 0.047122807 0.099883660 13 8 -0.020915500 0.030954048 -0.004264998 14 1 -0.022623217 0.019980792 -0.060340038 15 8 0.032616951 -0.080357387 -0.059173394 16 1 0.001812457 0.000857690 0.007543745 17 1 -0.000446102 -0.003162278 0.000235890 18 1 -0.005204958 -0.000034085 -0.001104070 19 1 -0.003712194 -0.000019254 0.003590753 20 1 0.001358413 0.000002962 -0.002940341 21 1 0.000249871 -0.000271400 -0.003637763 22 1 0.000257596 0.000269406 -0.003638766 ------------------------------------------------------------------- Cartesian Forces: Max 0.099883660 RMS 0.023600349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104944262 RMS 0.020142654 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00270 0.00369 0.00369 Eigenvalues --- 0.00369 0.01151 0.01516 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06077 0.07169 0.07243 0.07243 0.11088 Eigenvalues --- 0.13787 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22107 0.22978 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.32377 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38761 0.39877 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-8.69781730D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.08734735 RMS(Int)= 0.00099361 Iteration 2 RMS(Cart)= 0.00093399 RMS(Int)= 0.00004762 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00004759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01239 0.00000 -0.02194 -0.02194 2.88824 R2 2.05980 -0.00030 0.00000 -0.00046 -0.00046 2.05935 R3 2.05980 0.00111 0.00000 0.00168 0.00168 2.06148 R4 2.05980 0.00111 0.00000 0.00169 0.00169 2.06149 R5 2.69191 -0.02453 0.00000 -0.03195 -0.03196 2.65996 R6 2.69191 -0.02810 0.00000 -0.03648 -0.03649 2.65542 R7 2.69191 -0.03082 0.00000 -0.04036 -0.04036 2.65155 R8 2.05980 -0.00501 0.00000 -0.00759 -0.00759 2.05221 R9 2.69191 -0.03654 0.00000 -0.04789 -0.04788 2.64403 R10 2.05980 -0.00506 0.00000 -0.00766 -0.00766 2.05214 R11 2.69191 -0.03166 0.00000 -0.04140 -0.04140 2.65052 R12 2.83459 -0.06572 0.00000 -0.10546 -0.10546 2.72913 R13 2.69191 -0.02742 0.00000 -0.03567 -0.03567 2.65625 R14 2.05980 -0.00598 0.00000 -0.00906 -0.00906 2.05074 R15 2.05980 -0.00504 0.00000 -0.00763 -0.00763 2.05217 R16 2.83459 -0.04385 0.00000 -0.07036 -0.07036 2.76423 R17 2.91018 -0.02497 0.00000 -0.04422 -0.04422 2.86596 R18 2.05980 -0.00207 0.00000 -0.00314 -0.00314 2.05666 R19 2.05980 0.00276 0.00000 0.00418 0.00418 2.06398 R20 2.83459 -0.08736 0.00000 -0.14017 -0.14017 2.69442 R21 2.40940 -0.10494 0.00000 -0.08299 -0.08299 2.32641 R22 1.98421 -0.06346 0.00000 -0.08610 -0.08610 1.89811 A1 1.91063 0.00332 0.00000 0.00899 0.00895 1.91958 A2 1.91063 0.00357 0.00000 0.00946 0.00941 1.92005 A3 1.91063 0.00357 0.00000 0.00946 0.00942 1.92005 A4 1.91063 -0.00333 0.00000 -0.00874 -0.00879 1.90185 A5 1.91063 -0.00332 0.00000 -0.00872 -0.00877 1.90186 A6 1.91063 -0.00381 0.00000 -0.01045 -0.01049 1.90014 A7 2.09440 0.00285 0.00000 0.00538 0.00539 2.09978 A8 2.09440 0.00498 0.00000 0.00955 0.00956 2.10395 A9 2.09440 -0.00783 0.00000 -0.01493 -0.01495 2.07945 A10 2.09440 0.00618 0.00000 0.01312 0.01312 2.10751 A11 2.09440 -0.00180 0.00000 -0.00312 -0.00311 2.09128 A12 2.09440 -0.00438 0.00000 -0.01001 -0.01000 2.08439 A13 2.09440 -0.00461 0.00000 -0.01050 -0.01049 2.08391 A14 2.09440 0.00400 0.00000 0.00978 0.00977 2.10416 A15 2.09440 0.00061 0.00000 0.00073 0.00072 2.09511 A16 2.09440 0.00644 0.00000 0.01213 0.01215 2.10654 A17 2.09440 -0.02027 0.00000 -0.03942 -0.03943 2.05497 A18 2.09440 0.01384 0.00000 0.02729 0.02728 2.12168 A19 2.09440 -0.00395 0.00000 -0.00843 -0.00842 2.08597 A20 2.09440 0.00354 0.00000 0.00840 0.00840 2.10279 A21 2.09440 0.00041 0.00000 0.00003 0.00003 2.09442 A22 2.09440 0.00377 0.00000 0.00861 0.00860 2.10299 A23 2.09440 -0.00140 0.00000 -0.00301 -0.00300 2.09139 A24 2.09440 -0.00237 0.00000 -0.00561 -0.00560 2.08880 A25 2.09440 -0.02575 0.00000 -0.05036 -0.05036 2.04404 A26 1.91063 -0.00880 0.00000 -0.02047 -0.02053 1.89010 A27 1.91063 0.00683 0.00000 0.01740 0.01713 1.92776 A28 1.91063 0.00224 0.00000 0.00556 0.00551 1.91614 A29 1.91063 -0.00543 0.00000 -0.01965 -0.01964 1.89099 A30 1.91063 0.00265 0.00000 0.00528 0.00532 1.91596 A31 1.91063 0.00251 0.00000 0.01188 0.01180 1.92243 A32 2.09440 -0.03057 0.00000 -0.05979 -0.05984 2.03456 A33 2.09440 0.01564 0.00000 0.03059 0.03055 2.12494 A34 2.09440 0.01493 0.00000 0.02920 0.02916 2.12355 A35 2.09440 -0.04546 0.00000 -0.12132 -0.12132 1.97308 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -1.04720 0.00015 0.00000 0.00060 0.00060 -1.04660 D4 2.09440 0.00014 0.00000 0.00059 0.00059 2.09499 D5 1.04720 -0.00015 0.00000 -0.00061 -0.00061 1.04658 D6 -2.09440 -0.00015 0.00000 -0.00062 -0.00062 -2.09502 D7 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D8 -0.00000 -0.00001 0.00000 -0.00007 -0.00008 -0.00008 D9 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 3.14159 -0.00001 0.00000 -0.00007 -0.00007 3.14153 D11 3.14159 0.00001 0.00000 0.00005 0.00005 -3.14154 D12 -0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00006 D13 0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 D14 3.14159 -0.00001 0.00000 -0.00006 -0.00007 3.14153 D15 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D16 3.14159 -0.00001 0.00000 -0.00006 -0.00006 3.14153 D17 3.14159 0.00001 0.00000 0.00006 0.00006 -3.14153 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D19 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 D20 3.14159 0.00004 0.00000 0.00027 0.00027 -3.14133 D21 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D22 0.00000 0.00005 0.00000 0.00032 0.00031 0.00031 D23 -0.00000 0.00001 0.00000 0.00008 0.00008 0.00008 D24 -3.14159 0.00001 0.00000 0.00008 0.00009 -3.14151 D25 3.14159 -0.00003 0.00000 -0.00022 -0.00023 3.14136 D26 0.00000 -0.00003 0.00000 -0.00022 -0.00022 -0.00022 D27 3.14159 -0.00015 0.00000 -0.00109 -0.00109 3.14051 D28 -0.00000 -0.00011 0.00000 -0.00078 -0.00079 -0.00079 D29 0.00000 -0.00001 0.00000 -0.00009 -0.00009 -0.00009 D30 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D31 3.14159 -0.00001 0.00000 -0.00009 -0.00009 3.14150 D32 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D33 -3.14159 0.00207 0.00000 0.00564 0.00572 -3.13587 D34 -1.04720 -0.00579 0.00000 -0.02031 -0.02051 -1.06771 D35 1.04720 0.00284 0.00000 0.00830 0.00842 1.05562 D36 -1.04720 -0.00044 0.00000 -0.00513 -0.00502 -1.05221 D37 2.09440 0.00188 0.00000 0.01189 0.01200 2.10640 D38 3.14159 -0.00009 0.00000 -0.00186 -0.00199 3.13960 D39 0.00000 0.00223 0.00000 0.01516 0.01503 0.01503 D40 1.04720 -0.00146 0.00000 -0.00761 -0.00760 1.03960 D41 -2.09440 0.00085 0.00000 0.00941 0.00942 -2.08497 D42 -3.14159 0.00092 0.00000 0.00678 0.00678 -3.13482 D43 0.00000 -0.00140 0.00000 -0.01024 -0.01023 -0.01023 Item Value Threshold Converged? Maximum Force 0.104944 0.000450 NO RMS Force 0.020143 0.000300 NO Maximum Displacement 0.449618 0.001800 NO RMS Displacement 0.087166 0.001200 NO Predicted change in Energy=-4.240063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005446 -0.002702 0.079229 2 6 0 -0.015254 -0.003196 1.607589 3 6 0 1.195360 -0.002598 2.325727 4 6 0 1.197197 -0.003044 3.728867 5 6 0 -0.020883 -0.004078 4.417296 6 6 0 -1.237641 -0.004634 3.719607 7 6 0 -1.229971 -0.004243 2.314003 8 1 0 -2.170518 -0.004651 1.771154 9 1 0 -2.180388 -0.005356 4.257099 10 8 0 0.022796 -0.004168 5.860830 11 6 0 -1.258451 -0.003841 6.566592 12 6 0 -0.980709 0.004242 8.057519 13 8 0 -0.239792 -1.098936 8.574252 14 1 0 -0.091734 -1.043160 9.566152 15 8 0 -1.389534 0.907118 8.787755 16 1 0 -1.828515 0.889718 6.319488 17 1 0 -1.826865 -0.897997 6.301418 18 1 0 2.133026 -0.002637 4.279776 19 1 0 2.140535 -0.001852 1.790932 20 1 0 -1.027178 -0.003275 -0.299767 21 1 0 0.509381 0.885163 -0.290483 22 1 0 0.510608 -0.889622 -0.291053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528391 0.000000 3 C 2.547290 1.407590 0.000000 4 C 3.842683 2.443330 1.403142 0.000000 5 C 4.338094 2.809713 2.419485 1.399162 0.000000 6 C 3.843261 2.440256 2.803997 2.434857 1.402595 7 C 2.548270 1.405190 2.425360 2.809446 2.426053 8 H 2.747754 2.161462 3.411259 3.895401 3.409252 9 H 4.710093 3.421653 3.889200 3.418642 2.165439 10 O 5.781670 4.253412 3.724496 2.434027 1.444195 11 C 6.607261 5.112460 4.899605 3.752717 2.480131 12 C 8.037680 6.521792 6.130968 4.845674 3.764647 13 O 8.568668 7.055882 6.504283 5.171429 4.304291 14 H 9.544197 8.026587 7.427189 6.067707 5.253135 15 O 8.864643 7.366961 7.019051 5.754296 4.669519 16 H 6.562075 5.127105 5.088239 4.082067 2.772137 17 H 6.544827 5.110249 5.073629 4.069879 2.758729 18 H 4.713561 3.428658 2.167378 1.085944 2.158294 19 H 2.745025 2.163572 1.085984 2.155338 3.401399 20 H 1.089759 2.159165 3.439897 4.601928 4.823205 21 H 1.090889 2.160347 2.846619 4.173389 4.820281 22 H 1.090893 2.160353 2.846618 4.173390 4.820293 6 7 8 9 10 6 C 0.000000 7 C 1.405625 0.000000 8 H 2.160261 1.085962 0.000000 9 H 1.085205 2.163080 2.485964 0.000000 10 O 2.484661 3.761570 4.640698 2.725064 0.000000 11 C 2.847061 4.252684 4.881402 2.486710 1.462769 12 C 4.345524 5.748929 6.397977 3.985288 2.415064 13 O 5.075509 6.431915 7.155928 4.857947 2.937708 14 H 6.047622 7.414081 8.133992 5.798755 3.849939 15 O 5.151747 6.539534 7.118564 4.688807 3.375205 16 H 2.812184 4.147449 4.648032 2.275615 2.106359 17 H 2.794823 4.129717 4.630276 2.258546 2.101022 18 H 3.416897 3.895384 4.981333 4.313474 2.636817 19 H 3.889970 3.410853 4.311099 4.975174 4.587908 20 H 4.024880 2.621625 2.365574 4.700523 6.249432 21 H 4.463703 3.255723 3.496280 5.358020 6.234286 22 H 4.463740 3.255738 3.496328 5.358085 6.234393 11 12 13 14 15 11 C 0.000000 12 C 1.516599 0.000000 13 O 2.503518 1.425824 0.000000 14 H 3.382125 2.040416 1.004438 0.000000 15 O 2.404287 1.231084 2.322013 2.468557 0.000000 16 H 1.088339 2.126875 3.400404 4.158516 2.507060 17 H 1.092211 2.148000 2.779380 3.700032 3.103477 18 H 4.090433 4.895583 5.027391 5.829066 5.792923 19 H 5.861743 7.000880 7.272069 8.156065 7.889433 20 H 6.870252 8.357419 8.976005 9.964575 9.140196 21 H 7.136878 8.525581 9.114902 10.061462 9.274738 22 H 7.137329 8.527701 8.899470 9.876785 9.447941 16 17 18 19 20 16 H 0.000000 17 H 1.787807 0.000000 18 H 4.544285 4.535355 0.000000 19 H 6.087370 6.073535 2.488856 0.000000 20 H 6.727117 6.709372 5.564090 3.795448 0.000000 21 H 7.011240 7.217400 4.930687 2.789219 1.774943 22 H 7.234418 6.994608 4.930666 2.789168 1.774957 21 22 21 H 0.000000 22 H 1.774786 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.653414 -0.271199 0.072681 2 6 0 3.137551 -0.082921 0.020836 3 6 0 2.587788 1.188680 -0.228361 4 6 0 1.197569 1.372088 -0.277965 5 6 0 0.352474 0.275276 -0.076787 6 6 0 0.881152 -0.999671 0.172776 7 6 0 2.275082 -1.174129 0.220768 8 1 0 2.687254 -2.160118 0.413783 9 1 0 0.222449 -1.847970 0.328237 10 8 0 -1.072175 0.504584 -0.135885 11 6 0 -1.942878 -0.651747 0.074986 12 6 0 -3.383107 -0.189925 -0.036966 13 8 0 -3.807837 0.805129 0.891712 14 1 0 -4.770381 1.067173 0.774498 15 8 0 -4.151802 -0.662745 -0.874294 16 1 0 -1.764725 -1.406268 -0.688847 17 1 0 -1.765623 -1.071954 1.067424 18 1 0 0.776779 2.354524 -0.470394 19 1 0 3.244143 2.039689 -0.384389 20 1 0 4.892357 -1.315009 0.275020 21 1 0 5.098074 0.015868 -0.881211 22 1 0 5.079917 0.349612 0.861818 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2935854 0.3577980 0.3366443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.5871940636 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 2.14D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 9.99D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999968 -0.007944 -0.001252 0.000087 Ang= -0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.819940872 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0052 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 -0.000666485 0.000004357 0.015284205 2 6 -0.003076261 0.000004220 -0.004392023 3 6 -0.012176918 0.000008159 0.011340805 4 6 -0.002652216 0.000116918 -0.004281723 5 6 -0.013142301 -0.000230017 0.027223266 6 6 0.007553716 -0.000067602 -0.004003089 7 6 0.014038064 -0.000058071 0.007411668 8 1 0.001334974 0.000014308 0.001203285 9 1 0.002018735 0.000085380 -0.003207512 10 8 -0.010879525 -0.000675475 -0.024180007 11 6 0.026947500 -0.008958100 -0.012478053 12 6 0.007946167 0.012404392 0.058251110 13 8 -0.017028224 0.025163725 -0.005846890 14 1 -0.011050626 0.009791124 -0.031910458 15 8 0.014890287 -0.036883871 -0.027331974 16 1 -0.000186042 0.000972144 0.003154573 17 1 -0.001225665 -0.001653173 0.000529986 18 1 -0.002738876 -0.000022750 0.000030052 19 1 -0.001128301 -0.000020000 0.001108126 20 1 0.000677739 0.000003000 -0.002323088 21 1 0.000270190 -0.000206348 -0.002792652 22 1 0.000274067 0.000207680 -0.002789609 ------------------------------------------------------------------- Cartesian Forces: Max 0.058251110 RMS 0.013295807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055319470 RMS 0.010619921 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.46D-02 DEPred=-4.24D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0599D-01 Trust test= 1.05D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00271 0.00369 0.00369 Eigenvalues --- 0.00369 0.01143 0.01519 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06265 0.07134 0.07136 0.07284 0.10891 Eigenvalues --- 0.13705 0.15822 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16211 0.21921 Eigenvalues --- 0.22151 0.22514 0.23079 0.24166 0.24998 Eigenvalues --- 0.25000 0.25000 0.25800 0.28017 0.28649 Eigenvalues --- 0.29511 0.32377 0.32438 0.34805 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34868 0.38306 0.38730 0.39738 Eigenvalues --- 0.41761 0.41790 0.41790 0.44610 0.74193 RFO step: Lambda=-5.40662276D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.84394. Iteration 1 RMS(Cart)= 0.11512714 RMS(Int)= 0.00368926 Iteration 2 RMS(Cart)= 0.00571447 RMS(Int)= 0.00050605 Iteration 3 RMS(Cart)= 0.00002603 RMS(Int)= 0.00050583 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88824 -0.00738 -0.01851 -0.00700 -0.02551 2.86273 R2 2.05935 0.00017 -0.00038 0.00167 0.00129 2.06063 R3 2.06148 0.00091 0.00142 0.00187 0.00329 2.06477 R4 2.06149 0.00091 0.00142 0.00187 0.00329 2.06478 R5 2.65996 -0.00972 -0.02697 0.00883 -0.01815 2.64181 R6 2.65542 -0.01216 -0.03080 0.00571 -0.02509 2.63034 R7 2.65155 -0.01372 -0.03406 0.00507 -0.02900 2.62255 R8 2.05221 -0.00153 -0.00640 0.00492 -0.00148 2.05073 R9 2.64403 -0.01175 -0.04041 0.02605 -0.01437 2.62967 R10 2.05214 -0.00235 -0.00647 0.00079 -0.00568 2.04646 R11 2.65052 -0.01185 -0.03494 0.01536 -0.01957 2.63095 R12 2.72913 -0.03951 -0.08900 -0.03800 -0.12700 2.60214 R13 2.65625 -0.01032 -0.03010 0.01272 -0.01738 2.63887 R14 2.05074 -0.00334 -0.00765 -0.00204 -0.00969 2.04105 R15 2.05217 -0.00176 -0.00644 0.00379 -0.00265 2.04952 R16 2.76423 -0.02532 -0.05938 -0.01952 -0.07890 2.68533 R17 2.86596 -0.00763 -0.03732 0.03180 -0.00552 2.86044 R18 2.05666 0.00018 -0.00265 0.00626 0.00362 2.06028 R19 2.06398 0.00186 0.00353 0.00261 0.00614 2.07012 R20 2.69442 -0.05532 -0.11830 -0.06621 -0.18451 2.50991 R21 2.32641 -0.04821 -0.07004 -0.00063 -0.07067 2.25574 R22 1.89811 -0.03260 -0.07266 -0.00819 -0.08085 1.81726 A1 1.91958 0.00243 0.00755 0.00712 0.01450 1.93408 A2 1.92005 0.00268 0.00794 0.00800 0.01578 1.93583 A3 1.92005 0.00267 0.00795 0.00792 0.01571 1.93576 A4 1.90185 -0.00250 -0.00742 -0.00690 -0.01448 1.88737 A5 1.90186 -0.00249 -0.00740 -0.00691 -0.01447 1.88740 A6 1.90014 -0.00294 -0.00885 -0.00967 -0.01867 1.88148 A7 2.09978 0.00171 0.00455 0.00280 0.00735 2.10713 A8 2.10395 0.00336 0.00807 0.00679 0.01486 2.11882 A9 2.07945 -0.00507 -0.01262 -0.00959 -0.02221 2.05724 A10 2.10751 0.00336 0.01107 -0.00055 0.01051 2.11802 A11 2.09128 -0.00126 -0.00263 -0.00299 -0.00561 2.08567 A12 2.08439 -0.00210 -0.00844 0.00353 -0.00490 2.07949 A13 2.08391 -0.00030 -0.00885 0.01752 0.00866 2.09257 A14 2.10416 0.00160 0.00824 -0.00300 0.00525 2.10941 A15 2.09511 -0.00130 0.00061 -0.01452 -0.01391 2.08120 A16 2.10654 -0.00012 0.01025 -0.02404 -0.01379 2.09275 A17 2.05497 -0.01232 -0.03328 -0.01391 -0.04719 2.00778 A18 2.12168 0.01245 0.02302 0.03796 0.06098 2.18266 A19 2.08597 -0.00150 -0.00711 0.00471 -0.00239 2.08358 A20 2.10279 0.00258 0.00709 0.00842 0.01550 2.11829 A21 2.09442 -0.00108 0.00002 -0.01313 -0.01311 2.08131 A22 2.10299 0.00364 0.00726 0.01195 0.01921 2.12220 A23 2.09139 -0.00143 -0.00253 -0.00468 -0.00721 2.08418 A24 2.08880 -0.00220 -0.00472 -0.00727 -0.01200 2.07680 A25 2.04404 -0.00420 -0.04250 0.06551 0.02301 2.06704 A26 1.89010 -0.00318 -0.01733 0.01665 -0.00073 1.88938 A27 1.92776 0.00310 0.01445 0.00148 0.01568 1.94344 A28 1.91614 0.00129 0.00465 0.00317 0.00776 1.92390 A29 1.89099 -0.00252 -0.01658 0.01405 -0.00256 1.88843 A30 1.91596 0.00034 0.00449 -0.01372 -0.00922 1.90674 A31 1.92243 0.00085 0.00995 -0.02101 -0.01123 1.91120 A32 2.03456 -0.01908 -0.05050 -0.02314 -0.07647 1.95809 A33 2.12494 0.01095 0.02578 0.02161 0.04451 2.16945 A34 2.12355 0.00811 0.02461 0.00381 0.02563 2.14918 A35 1.97308 -0.02500 -0.10238 0.00074 -0.10164 1.87144 D1 -3.14159 0.00000 0.00000 0.00029 0.00030 -3.14129 D2 -0.00000 -0.00000 -0.00000 -0.00019 -0.00020 -0.00020 D3 -1.04660 0.00013 0.00051 0.00128 0.00180 -1.04480 D4 2.09499 0.00013 0.00050 0.00080 0.00131 2.09629 D5 1.04658 -0.00013 -0.00052 -0.00066 -0.00118 1.04540 D6 -2.09502 -0.00014 -0.00053 -0.00114 -0.00167 -2.09669 D7 3.14159 -0.00001 -0.00000 -0.00049 -0.00049 3.14110 D8 -0.00008 -0.00001 -0.00006 -0.00050 -0.00056 -0.00063 D9 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 D10 3.14153 -0.00001 -0.00006 -0.00003 -0.00008 3.14144 D11 -3.14154 0.00001 0.00004 0.00036 0.00040 -3.14114 D12 -0.00006 -0.00001 -0.00005 -0.00056 -0.00060 -0.00066 D13 0.00004 0.00000 0.00004 -0.00012 -0.00008 -0.00004 D14 3.14153 -0.00002 -0.00005 -0.00104 -0.00108 3.14044 D15 -0.00001 0.00001 -0.00001 0.00067 0.00067 0.00065 D16 3.14153 -0.00001 -0.00005 -0.00053 -0.00057 3.14096 D17 -3.14153 0.00002 0.00005 0.00068 0.00073 -3.14080 D18 0.00001 -0.00001 0.00001 -0.00052 -0.00050 -0.00049 D19 -0.00003 -0.00002 -0.00003 -0.00120 -0.00123 -0.00126 D20 -3.14133 -0.00001 0.00023 -0.00282 -0.00255 3.13931 D21 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14158 D22 0.00031 0.00002 0.00027 -0.00163 -0.00133 -0.00102 D23 0.00008 0.00002 0.00007 0.00107 0.00113 0.00121 D24 -3.14151 0.00005 0.00007 0.00324 0.00332 -3.13819 D25 3.14136 0.00000 -0.00019 0.00274 0.00257 -3.13925 D26 -0.00022 0.00003 -0.00019 0.00491 0.00476 0.00454 D27 3.14051 -0.00005 -0.00092 0.01369 0.01278 -3.12990 D28 -0.00079 -0.00003 -0.00066 0.01206 0.01139 0.01061 D29 -0.00009 -0.00002 -0.00007 -0.00040 -0.00048 -0.00057 D30 -3.14157 0.00001 0.00002 0.00051 0.00052 -3.14105 D31 3.14150 -0.00004 -0.00008 -0.00256 -0.00262 3.13888 D32 0.00002 -0.00002 0.00001 -0.00165 -0.00162 -0.00160 D33 -3.13587 0.00067 0.00483 0.00641 0.01129 -3.12458 D34 -1.06771 -0.00252 -0.01731 0.03438 0.01689 -1.05081 D35 1.05562 0.00142 0.00710 0.01115 0.01838 1.07400 D36 -1.05221 0.00004 -0.00423 0.08528 0.08127 -0.97094 D37 2.10640 0.00120 0.01013 -0.06475 -0.05466 2.05174 D38 3.13960 -0.00042 -0.00168 0.06597 0.06434 -3.07924 D39 0.01503 0.00074 0.01269 -0.08406 -0.07159 -0.05656 D40 1.03960 -0.00012 -0.00641 0.09113 0.08484 1.12444 D41 -2.08497 0.00105 0.00795 -0.05890 -0.05109 -2.13606 D42 -3.13482 0.00019 0.00572 -0.11349 -0.10706 3.04131 D43 -0.01023 -0.00094 -0.00863 0.03660 0.02725 0.01702 Item Value Threshold Converged? Maximum Force 0.055319 0.000450 NO RMS Force 0.010620 0.000300 NO Maximum Displacement 0.508237 0.001800 NO RMS Displacement 0.114624 0.001200 NO Predicted change in Energy=-1.931819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050667 0.002412 0.128366 2 6 0 -0.019371 -0.004363 1.641621 3 6 0 1.147905 -0.023547 2.410688 4 6 0 1.098854 -0.029374 3.797605 5 6 0 -0.131204 -0.016775 4.448173 6 6 0 -1.308876 0.003154 3.705868 7 6 0 -1.239599 0.008798 2.311171 8 1 0 -2.160906 0.024862 1.739149 9 1 0 -2.276139 0.016378 4.186283 10 8 0 -0.063198 -0.026884 5.823446 11 6 0 -1.277865 -0.029690 6.560917 12 6 0 -0.937155 -0.016632 8.035696 13 8 0 -0.140977 -1.023948 8.375544 14 1 0 0.102038 -0.896411 9.297204 15 8 0 -1.236102 0.861116 8.787413 16 1 0 -1.877160 0.854387 6.342054 17 1 0 -1.857809 -0.930467 6.332221 18 1 0 2.008163 -0.044857 4.385545 19 1 0 2.113701 -0.034268 1.915937 20 1 0 -0.949510 0.018013 -0.305759 21 1 0 0.592096 0.879922 -0.233115 22 1 0 0.568472 -0.885575 -0.242046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514889 0.000000 3 C 2.532508 1.397987 0.000000 4 C 3.816152 2.428852 1.387796 0.000000 5 C 4.323676 2.808807 2.405724 1.391560 0.000000 6 C 3.827123 2.433926 2.777405 2.409697 1.392238 7 C 2.535639 1.391915 2.389796 2.771156 2.407482 8 H 2.736088 2.143954 3.376616 3.855673 3.385297 9 H 4.677703 3.401285 3.857254 3.397608 2.161118 10 O 5.696293 4.182116 3.621284 2.335466 1.376991 11 C 6.568389 5.077788 4.807161 3.644817 2.403891 12 C 7.968815 6.459619 5.999019 4.701798 3.676939 13 O 8.313007 6.811759 6.183973 4.846017 4.054472 14 H 9.212931 7.708336 7.019959 5.656057 4.933687 15 O 8.796148 7.300125 6.865037 5.580607 4.562948 16 H 6.561424 5.126685 5.037601 4.013965 2.719204 17 H 6.557466 5.122427 5.023469 3.997262 2.713971 18 H 4.685893 3.411987 2.154195 1.082938 2.140467 19 H 2.729993 2.150847 1.085199 2.137900 3.384099 20 H 1.090441 2.158227 3.432195 4.586462 4.823971 21 H 1.092629 2.161131 2.848662 4.162971 4.820963 22 H 1.092634 2.161087 2.848831 4.163312 4.821049 6 7 8 9 10 6 C 0.000000 7 C 1.396427 0.000000 8 H 2.143457 1.084561 0.000000 9 H 1.080079 2.142549 2.449860 0.000000 10 O 2.456981 3.704223 4.591790 2.753050 0.000000 11 C 2.855407 4.250093 4.902263 2.576346 1.421017 12 C 4.345800 5.732565 6.414498 4.075775 2.378645 13 O 4.921870 6.249012 7.015829 4.815714 2.741056 14 H 5.836346 7.171056 7.943164 5.710553 3.584742 15 O 5.153979 6.532087 7.157695 4.792249 3.308979 16 H 2.827901 4.167676 4.685654 2.347081 2.082319 17 H 2.840899 4.175314 4.701152 2.382554 2.072666 18 H 3.386298 3.854071 4.938563 4.289370 2.521591 19 H 3.862550 3.376787 4.278670 4.942442 4.472983 20 H 4.027718 2.632975 2.376800 4.683843 6.193119 21 H 4.460718 3.253822 3.492846 5.338873 6.159029 22 H 4.460975 3.253912 3.493356 5.339984 6.158454 11 12 13 14 15 11 C 0.000000 12 C 1.513679 0.000000 13 O 2.360918 1.328187 0.000000 14 H 3.184745 1.856161 0.961655 0.000000 15 O 2.398450 1.193687 2.218649 2.267026 0.000000 16 H 1.090252 2.123843 3.267653 3.964269 2.527999 17 H 1.095461 2.141150 2.670472 3.554333 3.102298 18 H 3.940870 4.690341 4.636541 5.336933 5.542787 19 H 5.751399 6.838091 6.913000 7.698908 7.696757 20 H 6.874688 8.341536 8.780913 9.703547 9.136669 21 H 7.105141 8.456693 8.847097 9.706828 9.203944 22 H 7.100832 8.458309 8.647851 9.550653 9.372222 16 17 18 19 20 16 H 0.000000 17 H 1.784986 0.000000 18 H 4.442105 4.418099 0.000000 19 H 6.025545 6.006633 2.471885 0.000000 20 H 6.764131 6.766639 5.546180 3.784432 0.000000 21 H 7.023583 7.237623 4.918585 2.787373 1.767686 22 H 7.235949 7.007842 4.918752 2.787355 1.767710 21 22 21 H 0.000000 22 H 1.765678 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.608612 -0.161977 0.027628 2 6 0 3.098194 -0.048609 0.001659 3 6 0 2.478053 1.186223 -0.210433 4 6 0 1.095596 1.304838 -0.237308 5 6 0 0.299120 0.179256 -0.049876 6 6 0 0.891432 -1.062667 0.162538 7 6 0 2.284090 -1.162430 0.186221 8 1 0 2.738840 -2.133050 0.351670 9 1 0 0.296070 -1.952090 0.307594 10 8 0 -1.057451 0.411540 -0.093055 11 6 0 -1.938403 -0.685868 0.104196 12 6 0 -3.360078 -0.179653 -0.013337 13 8 0 -3.607549 0.820051 0.825372 14 1 0 -4.491393 1.144234 0.629146 15 8 0 -4.135887 -0.540298 -0.845769 16 1 0 -1.787805 -1.456673 -0.651998 17 1 0 -1.789678 -1.116742 1.100320 18 1 0 0.623581 2.265538 -0.401666 19 1 0 3.087482 2.072052 -0.357262 20 1 0 4.916831 -1.193064 0.203478 21 1 0 5.040677 0.165090 -0.921153 22 1 0 5.032788 0.459677 0.819759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4858907 0.3718604 0.3493149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 655.0936333506 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.06D-06 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 -0.005819 -0.002582 -0.001366 Ang= -0.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.833721432 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0037 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 -0.000572507 -0.000025133 0.005303386 2 6 -0.001991978 0.000048996 -0.004202001 3 6 -0.000238465 0.000050266 0.003489319 4 6 0.003352668 0.000034105 -0.005797311 5 6 -0.002780970 -0.000354699 0.004736922 6 6 0.001101547 -0.000025296 0.000125178 7 6 0.002430503 -0.000040970 0.000676773 8 1 -0.000121508 -0.000004798 0.000478915 9 1 -0.000806830 -0.000029435 0.000619321 10 8 -0.001835457 0.000174753 0.001331273 11 6 -0.003380643 -0.003384976 -0.007000020 12 6 0.014450023 0.008521367 -0.015620647 13 8 0.002936478 -0.016731956 -0.003676326 14 1 0.002294650 0.000427151 0.008526975 15 8 -0.012844886 0.011163479 0.012790075 16 1 -0.000354437 0.000795913 0.000746441 17 1 -0.001498920 -0.000611995 -0.000569158 18 1 -0.000574984 -0.000008542 0.000559960 19 1 -0.000092599 -0.000001074 0.000399892 20 1 0.000170531 0.000002387 -0.000887336 21 1 0.000174716 -0.000086592 -0.001010826 22 1 0.000183066 0.000087049 -0.001020807 ------------------------------------------------------------------- Cartesian Forces: Max 0.016731956 RMS 0.004908726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019479869 RMS 0.003148863 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.38D-02 DEPred=-1.93D-02 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 8.4853D-01 1.1352D+00 Trust test= 7.13D-01 RLast= 3.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00347 0.00369 0.00369 Eigenvalues --- 0.00373 0.01131 0.01514 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.06251 0.06953 0.06960 0.07325 0.10837 Eigenvalues --- 0.13709 0.15865 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16710 0.21933 Eigenvalues --- 0.22115 0.23005 0.23450 0.24637 0.24922 Eigenvalues --- 0.25000 0.25118 0.25920 0.27972 0.28743 Eigenvalues --- 0.30768 0.32383 0.34600 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34850 0.35214 0.38211 0.38744 0.40820 Eigenvalues --- 0.41789 0.41790 0.41874 0.45741 0.79798 RFO step: Lambda=-7.44466100D-03 EMin= 2.36824214D-03 Quartic linear search produced a step of -0.14631. Iteration 1 RMS(Cart)= 0.07544486 RMS(Int)= 0.02414324 Iteration 2 RMS(Cart)= 0.02563553 RMS(Int)= 0.00790244 Iteration 3 RMS(Cart)= 0.00142471 RMS(Int)= 0.00782098 Iteration 4 RMS(Cart)= 0.00001595 RMS(Int)= 0.00782098 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00782098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00238 0.00373 -0.01633 -0.01259 2.85013 R2 2.06063 0.00020 -0.00019 0.00095 0.00076 2.06140 R3 2.06477 0.00035 -0.00048 0.00203 0.00155 2.06632 R4 2.06478 0.00036 -0.00048 0.00206 0.00157 2.06635 R5 2.64181 0.00122 0.00266 -0.00349 -0.00084 2.64098 R6 2.63034 -0.00104 0.00367 -0.01064 -0.00696 2.62337 R7 2.62255 -0.00259 0.00424 -0.01497 -0.01073 2.61182 R8 2.05073 -0.00026 0.00022 -0.00111 -0.00090 2.04983 R9 2.62967 0.00289 0.00210 0.00168 0.00378 2.63345 R10 2.04646 -0.00018 0.00083 -0.00241 -0.00157 2.04488 R11 2.63095 -0.00173 0.00286 -0.00989 -0.00703 2.62392 R12 2.60214 -0.00348 0.01858 -0.05415 -0.03557 2.56657 R13 2.63887 -0.00063 0.00254 -0.00703 -0.00449 2.63438 R14 2.04105 0.00100 0.00142 -0.00093 0.00049 2.04154 R15 2.04952 -0.00015 0.00039 -0.00125 -0.00086 2.04866 R16 2.68533 -0.00386 0.01154 -0.03811 -0.02656 2.65877 R17 2.86044 0.00354 0.00081 0.00868 0.00949 2.86993 R18 2.06028 0.00069 -0.00053 0.00303 0.00250 2.06277 R19 2.07012 0.00142 -0.00090 0.00565 0.00476 2.07488 R20 2.50991 0.01674 0.02700 -0.02104 0.00596 2.51587 R21 2.25574 0.01948 0.01034 0.00016 0.01050 2.26624 R22 1.81726 0.00881 0.01183 -0.00864 0.00319 1.82045 A1 1.93408 0.00087 -0.00212 0.01059 0.00845 1.94253 A2 1.93583 0.00093 -0.00231 0.01082 0.00849 1.94432 A3 1.93576 0.00094 -0.00230 0.01088 0.00857 1.94433 A4 1.88737 -0.00089 0.00212 -0.01009 -0.00799 1.87938 A5 1.88740 -0.00090 0.00212 -0.01007 -0.00797 1.87942 A6 1.88148 -0.00110 0.00273 -0.01378 -0.01106 1.87042 A7 2.10713 0.00043 -0.00108 0.00436 0.00329 2.11042 A8 2.11882 0.00065 -0.00217 0.00786 0.00569 2.12450 A9 2.05724 -0.00109 0.00325 -0.01223 -0.00898 2.04826 A10 2.11802 0.00059 -0.00154 0.00620 0.00466 2.12269 A11 2.08567 0.00003 0.00082 -0.00145 -0.00063 2.08505 A12 2.07949 -0.00061 0.00072 -0.00475 -0.00403 2.07545 A13 2.09257 -0.00012 -0.00127 0.00286 0.00159 2.09416 A14 2.10941 0.00086 -0.00077 0.00649 0.00572 2.11514 A15 2.08120 -0.00074 0.00204 -0.00935 -0.00731 2.07389 A16 2.09275 -0.00052 0.00202 -0.00664 -0.00462 2.08813 A17 2.00778 0.00279 0.00690 -0.00787 -0.00096 2.00681 A18 2.18266 -0.00227 -0.00892 0.01451 0.00559 2.18824 A19 2.08358 0.00001 0.00035 -0.00116 -0.00080 2.08278 A20 2.11829 -0.00021 -0.00227 0.00502 0.00275 2.12104 A21 2.08131 0.00019 0.00192 -0.00386 -0.00195 2.07936 A22 2.12220 0.00113 -0.00281 0.01096 0.00815 2.13035 A23 2.08418 -0.00008 0.00106 -0.00202 -0.00096 2.08322 A24 2.07680 -0.00105 0.00176 -0.00894 -0.00719 2.06961 A25 2.06704 -0.00490 -0.00337 -0.00852 -0.01188 2.05516 A26 1.88938 -0.00252 0.00011 -0.01055 -0.01044 1.87894 A27 1.94344 0.00125 -0.00229 0.01133 0.00898 1.95242 A28 1.92390 0.00084 -0.00113 0.00871 0.00757 1.93147 A29 1.88843 -0.00044 0.00037 -0.00852 -0.00813 1.88030 A30 1.90674 0.00116 0.00135 0.00242 0.00379 1.91053 A31 1.91120 -0.00032 0.00164 -0.00386 -0.00223 1.90896 A32 1.95809 -0.00033 0.01119 -0.01032 -0.04268 1.91541 A33 2.16945 -0.00149 -0.00651 0.02998 -0.01998 2.14947 A34 2.14918 0.00262 -0.00375 0.03743 -0.01288 2.13630 A35 1.87144 0.00119 0.01487 -0.03543 -0.02056 1.85088 D1 -3.14129 0.00000 -0.00004 0.00011 0.00006 -3.14123 D2 -0.00020 0.00000 0.00003 -0.00017 -0.00014 -0.00034 D3 -1.04480 0.00007 -0.00026 0.00158 0.00133 -1.04347 D4 2.09629 0.00007 -0.00019 0.00131 0.00112 2.09741 D5 1.04540 -0.00007 0.00017 -0.00144 -0.00127 1.04413 D6 -2.09669 -0.00007 0.00025 -0.00172 -0.00147 -2.09817 D7 3.14110 0.00001 0.00007 0.00021 0.00029 3.14139 D8 -0.00063 0.00000 0.00008 -0.00033 -0.00025 -0.00088 D9 -0.00000 0.00001 0.00000 0.00048 0.00048 0.00047 D10 3.14144 -0.00000 0.00001 -0.00007 -0.00005 3.14139 D11 -3.14114 0.00001 -0.00006 0.00047 0.00041 -3.14073 D12 -0.00066 0.00000 0.00009 -0.00033 -0.00024 -0.00090 D13 -0.00004 0.00001 0.00001 0.00021 0.00022 0.00018 D14 3.14044 0.00000 0.00016 -0.00059 -0.00043 3.14001 D15 0.00065 -0.00002 -0.00010 -0.00042 -0.00052 0.00014 D16 3.14096 -0.00001 0.00008 -0.00052 -0.00044 3.14052 D17 -3.14080 -0.00001 -0.00011 0.00012 0.00002 -3.14078 D18 -0.00049 0.00001 0.00007 0.00002 0.00009 -0.00040 D19 -0.00126 0.00001 0.00018 -0.00033 -0.00015 -0.00141 D20 3.13931 0.00005 0.00037 0.00045 0.00081 3.14012 D21 -3.14158 -0.00001 0.00000 -0.00024 -0.00024 3.14137 D22 -0.00102 0.00003 0.00019 0.00054 0.00073 -0.00029 D23 0.00121 0.00001 -0.00017 0.00099 0.00082 0.00203 D24 -3.13819 -0.00001 -0.00049 0.00153 0.00105 -3.13715 D25 -3.13925 -0.00003 -0.00038 0.00014 -0.00024 -3.13949 D26 0.00454 -0.00005 -0.00070 0.00068 -0.00002 0.00452 D27 -3.12990 -0.00024 -0.00187 -0.00872 -0.01059 -3.14049 D28 0.01061 -0.00020 -0.00167 -0.00791 -0.00957 0.00103 D29 -0.00057 -0.00002 0.00007 -0.00094 -0.00087 -0.00144 D30 -3.14105 -0.00001 -0.00008 -0.00015 -0.00023 -3.14128 D31 3.13888 0.00000 0.00038 -0.00146 -0.00109 3.13780 D32 -0.00160 0.00001 0.00024 -0.00067 -0.00044 -0.00204 D33 -3.12458 0.00033 -0.00165 -0.00550 -0.00714 -3.13172 D34 -1.05081 -0.00106 -0.00247 -0.01587 -0.01839 -1.06921 D35 1.07400 -0.00004 -0.00269 -0.00713 -0.00978 1.06422 D36 -0.97094 -0.00364 -0.01189 -0.22578 -0.23283 -1.20378 D37 2.05174 0.00395 0.00800 0.29936 0.30257 2.35430 D38 -3.07924 -0.00343 -0.00941 -0.22834 -0.23297 2.97097 D39 -0.05656 0.00416 0.01047 0.29679 0.30242 0.24587 D40 1.12444 -0.00345 -0.01241 -0.22011 -0.22771 0.89673 D41 -2.13606 0.00414 0.00748 0.30503 0.30769 -1.82837 D42 3.04131 0.00390 0.01566 0.24903 0.26115 -2.98073 D43 0.01702 -0.00327 -0.00399 -0.26848 -0.26892 -0.25189 Item Value Threshold Converged? Maximum Force 0.019480 0.000450 NO RMS Force 0.003149 0.000300 NO Maximum Displacement 0.515839 0.001800 NO RMS Displacement 0.095269 0.001200 NO Predicted change in Energy=-7.029741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014658 -0.030042 0.131709 2 6 0 -0.027097 -0.012858 1.639259 3 6 0 1.151482 0.005042 2.390098 4 6 0 1.130165 0.021164 3.771956 5 6 0 -0.087420 0.019636 4.449815 6 6 0 -1.274379 0.003566 3.729499 7 6 0 -1.227626 -0.013279 2.336332 8 1 0 -2.161690 -0.025421 1.786183 9 1 0 -2.235099 0.006025 4.223609 10 8 0 0.010185 0.034557 5.804391 11 6 0 -1.184592 0.032506 6.547383 12 6 0 -0.811748 0.065198 8.019244 13 8 0 -0.249802 -1.090656 8.366647 14 1 0 -0.170933 -1.070536 9.326544 15 8 0 -1.347101 0.784458 8.815640 16 1 0 -1.794292 0.913674 6.339201 17 1 0 -1.769462 -0.872861 6.338121 18 1 0 2.047100 0.033983 4.346428 19 1 0 2.108939 0.005748 1.880292 20 1 0 -0.990292 -0.042427 -0.292393 21 1 0 0.530948 0.849234 -0.263191 22 1 0 0.544081 -0.910460 -0.242786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508225 0.000000 3 C 2.528620 1.397544 0.000000 4 C 3.807672 2.426687 1.382116 0.000000 5 C 4.319597 2.811391 2.403649 1.393559 0.000000 6 C 3.821889 2.434150 2.771065 2.404983 1.388519 7 C 2.530595 1.388229 2.379786 2.760684 2.401658 8 H 2.733824 2.139680 3.367900 3.844706 3.376323 9 H 4.669727 3.399190 3.851064 3.395470 2.159602 10 O 5.673051 4.165569 3.600115 2.320631 1.358170 11 C 6.527096 5.042969 4.768755 3.614032 2.367223 12 C 7.931281 6.428529 5.961978 4.670377 3.642465 13 O 8.307167 6.816817 6.235647 4.924595 4.074394 14 H 9.255380 7.761039 7.142825 5.808453 4.997794 15 O 8.827709 7.340202 6.938155 5.670821 4.607839 16 H 6.534207 5.105967 5.009852 3.992465 2.698611 17 H 6.512524 5.084756 4.988939 3.973955 2.681700 18 H 4.679612 3.410755 2.151788 1.082105 2.137070 19 H 2.728522 2.149673 1.084724 2.129936 3.380331 20 H 1.090845 2.158680 3.432959 4.584682 4.827791 21 H 1.093448 2.161928 2.852659 4.162591 4.825250 22 H 1.093467 2.161950 2.852921 4.162880 4.825389 6 7 8 9 10 6 C 0.000000 7 C 1.394053 0.000000 8 H 2.136501 1.084107 0.000000 9 H 1.080339 2.139436 2.438733 0.000000 10 O 2.440542 3.682648 4.568001 2.746086 0.000000 11 C 2.819463 4.211520 4.860772 2.550332 1.406959 12 C 4.315059 5.698649 6.378213 4.054168 2.362644 13 O 4.873419 6.203351 6.934878 4.723227 2.810489 14 H 5.805015 7.148249 7.868445 5.608897 3.695889 15 O 5.146252 6.529325 7.122690 4.741439 3.387063 16 H 2.812321 4.147688 4.663352 2.343900 2.077260 17 H 2.796093 4.128774 4.646733 2.336754 2.067709 18 H 3.378424 3.842726 4.926691 4.284051 2.504931 19 H 3.855699 3.367640 4.271779 4.935767 4.450186 20 H 4.032175 2.639578 2.385988 4.684673 6.178808 21 H 4.462728 3.254848 3.495033 5.337920 6.144139 22 H 4.463327 3.255108 3.495884 5.339706 6.143814 11 12 13 14 15 11 C 0.000000 12 C 1.518702 0.000000 13 O 2.333462 1.331341 0.000000 14 H 3.157205 1.846502 0.963343 0.000000 15 O 2.395168 1.199243 2.218493 2.255083 0.000000 16 H 1.091573 2.123170 3.242426 3.936573 2.519807 17 H 1.097977 2.150197 2.543957 3.394856 3.010514 18 H 3.909992 4.654414 4.764739 5.562481 5.661949 19 H 5.712251 6.798579 6.988459 7.861481 7.787789 20 H 6.842946 8.314251 8.753632 9.708363 9.152449 21 H 7.070647 8.427115 8.879574 9.805161 9.271269 22 H 7.069929 8.429194 8.647835 9.597341 9.407677 16 17 18 19 20 16 H 0.000000 17 H 1.786708 0.000000 18 H 4.416027 4.399472 0.000000 19 H 5.995116 5.973792 2.467073 0.000000 20 H 6.748229 6.727588 5.545290 3.785250 0.000000 21 H 7.000177 7.199640 4.920562 2.792139 1.763544 22 H 7.219280 6.975832 4.920561 2.792074 1.763588 21 22 21 H 0.000000 22 H 1.759862 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.597335 -0.219556 0.078088 2 6 0 3.097065 -0.075100 0.022714 3 6 0 2.503473 1.168940 -0.207815 4 6 0 1.130462 1.317883 -0.261678 5 6 0 0.302327 0.211284 -0.083805 6 6 0 0.864592 -1.037446 0.145358 7 6 0 2.252068 -1.162793 0.196163 8 1 0 2.677983 -2.143467 0.375503 9 1 0 0.251606 -1.916281 0.283311 10 8 0 -1.028416 0.473390 -0.154875 11 6 0 -1.918230 -0.602678 0.017878 12 6 0 -3.329890 -0.059521 -0.118694 13 8 0 -3.613071 0.723307 0.920276 14 1 0 -4.554750 0.916973 0.858929 15 8 0 -4.181643 -0.601974 -0.765568 16 1 0 -1.781747 -1.369805 -0.746596 17 1 0 -1.793863 -1.052599 1.011688 18 1 0 0.678238 2.284720 -0.439646 19 1 0 3.131637 2.042103 -0.347894 20 1 0 4.889169 -1.253825 0.265341 21 1 0 5.063116 0.092141 -0.860806 22 1 0 5.028441 0.396178 0.872247 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5285696 0.3709975 0.3496712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.2061723961 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 2.01D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 9.79D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 -0.006079 0.000119 0.001811 Ang= -0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.826969396 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0036 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 -0.000057833 -0.000001266 0.000045117 2 6 -0.001084034 -0.000027787 -0.001577842 3 6 0.002855895 0.000006020 0.000062304 4 6 0.001727960 -0.000073903 -0.003258312 5 6 0.003092986 -0.000261666 -0.006445798 6 6 -0.001123129 -0.000068315 0.000859376 7 6 -0.001488884 -0.000010147 -0.001809902 8 1 -0.000440718 -0.000015858 -0.000083121 9 1 -0.000680788 0.000049086 0.000478965 10 8 0.001558620 -0.000057980 0.002821955 11 6 0.008004383 0.013195903 -0.002191793 12 6 -0.048854360 -0.026269647 -0.008549151 13 8 0.023298661 -0.004952458 0.001126443 14 1 0.001677306 -0.003036334 0.008210034 15 8 0.010249245 0.020070305 0.006865327 16 1 0.000167303 0.000910726 -0.000958007 17 1 0.000470068 0.000527207 0.004217273 18 1 0.000329368 0.000000205 0.000397910 19 1 0.000268479 0.000018280 -0.000152106 20 1 -0.000149036 -0.000003708 -0.000004128 21 1 0.000089976 0.000110960 -0.000029878 22 1 0.000088532 -0.000109624 -0.000024665 ------------------------------------------------------------------- Cartesian Forces: Max 0.048854360 RMS 0.008449397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019914525 RMS 0.004570984 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 6.75D-03 DEPred=-7.03D-03 R=-9.60D-01 Trust test=-9.60D-01 RLast= 7.66D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00369 0.00369 0.00370 Eigenvalues --- 0.01126 0.01513 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05201 Eigenvalues --- 0.06420 0.06849 0.06864 0.07383 0.10672 Eigenvalues --- 0.13725 0.15447 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16657 0.21513 Eigenvalues --- 0.21989 0.22610 0.23219 0.23638 0.24007 Eigenvalues --- 0.24914 0.25003 0.25240 0.27672 0.28621 Eigenvalues --- 0.29350 0.32245 0.32650 0.34779 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34822 0.34917 0.38165 0.38741 0.39542 Eigenvalues --- 0.41399 0.41790 0.41791 0.45833 0.71217 RFO step: Lambda=-2.83261222D-03 EMin= 2.32994430D-03 Quartic linear search produced a step of -0.70638. Iteration 1 RMS(Cart)= 0.04715157 RMS(Int)= 0.01259810 Iteration 2 RMS(Cart)= 0.01863243 RMS(Int)= 0.00171405 Iteration 3 RMS(Cart)= 0.00047099 RMS(Int)= 0.00166904 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00166904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85013 0.00001 0.00890 -0.01006 -0.00117 2.84896 R2 2.06140 0.00014 -0.00054 0.00062 0.00008 2.06148 R3 2.06632 0.00014 -0.00109 0.00119 0.00010 2.06642 R4 2.06635 0.00014 -0.00111 0.00122 0.00011 2.06647 R5 2.64098 0.00292 0.00059 0.00382 0.00441 2.64539 R6 2.62337 0.00154 0.00492 -0.00321 0.00170 2.62508 R7 2.61182 0.00131 0.00758 -0.00728 0.00031 2.61213 R8 2.04983 0.00031 0.00063 -0.00120 -0.00056 2.04927 R9 2.63345 0.00421 -0.00267 0.00783 0.00516 2.63861 R10 2.04488 0.00049 0.00111 -0.00051 0.00060 2.04548 R11 2.62392 0.00233 0.00496 -0.00504 -0.00008 2.62384 R12 2.56657 0.01127 0.02512 -0.00406 0.02107 2.58764 R13 2.63438 0.00225 0.00317 -0.00200 0.00117 2.63554 R14 2.04154 0.00082 -0.00035 0.00363 0.00328 2.04483 R15 2.04866 0.00042 0.00061 -0.00066 -0.00006 2.04861 R16 2.65877 0.00884 0.01876 -0.00709 0.01168 2.67045 R17 2.86993 0.00377 -0.00670 0.01311 0.00641 2.87634 R18 2.06277 0.00082 -0.00176 0.00238 0.00062 2.06339 R19 2.07488 -0.00149 -0.00336 0.00321 -0.00014 2.07473 R20 2.51587 0.01991 -0.00421 0.07301 0.06880 2.58467 R21 2.26624 0.01202 -0.00742 0.03404 0.02663 2.29287 R22 1.82045 0.00825 -0.00225 0.02849 0.02624 1.84669 A1 1.94253 -0.00006 -0.00597 0.00707 0.00113 1.94366 A2 1.94432 -0.00002 -0.00600 0.00677 0.00080 1.94512 A3 1.94433 -0.00002 -0.00605 0.00689 0.00086 1.94519 A4 1.87938 0.00005 0.00564 -0.00641 -0.00074 1.87864 A5 1.87942 0.00005 0.00563 -0.00640 -0.00074 1.87868 A6 1.87042 0.00001 0.00781 -0.00933 -0.00150 1.86892 A7 2.11042 -0.00016 -0.00232 0.00221 -0.00011 2.11031 A8 2.12450 -0.00028 -0.00402 0.00310 -0.00091 2.12359 A9 2.04826 0.00044 0.00634 -0.00532 0.00102 2.04928 A10 2.12269 -0.00033 -0.00329 0.00358 0.00029 2.12298 A11 2.08505 0.00016 0.00044 0.00098 0.00143 2.08647 A12 2.07545 0.00017 0.00285 -0.00457 -0.00172 2.07373 A13 2.09416 0.00051 -0.00112 -0.00141 -0.00253 2.09163 A14 2.11514 -0.00009 -0.00404 0.00675 0.00271 2.11784 A15 2.07389 -0.00042 0.00516 -0.00534 -0.00018 2.07371 A16 2.08813 -0.00113 0.00327 -0.00121 0.00206 2.09019 A17 2.00681 0.00433 0.00068 0.01534 0.01602 2.02283 A18 2.18824 -0.00320 -0.00395 -0.01413 -0.01808 2.17016 A19 2.08278 0.00073 0.00057 -0.00029 0.00028 2.08306 A20 2.12104 -0.00048 -0.00194 -0.00140 -0.00334 2.11770 A21 2.07936 -0.00025 0.00137 0.00169 0.00307 2.08243 A22 2.13035 -0.00022 -0.00576 0.00464 -0.00113 2.12923 A23 2.08322 0.00027 0.00068 0.00135 0.00203 2.08525 A24 2.06961 -0.00004 0.00508 -0.00599 -0.00091 2.06870 A25 2.05516 0.00336 0.00839 -0.02491 -0.01651 2.03864 A26 1.87894 0.00804 0.00737 -0.00476 0.00261 1.88155 A27 1.95242 -0.00242 -0.00634 0.00806 0.00176 1.95418 A28 1.93147 -0.00026 -0.00535 0.00822 0.00287 1.93434 A29 1.88030 -0.00006 0.00574 -0.01010 -0.00437 1.87593 A30 1.91053 -0.00680 -0.00268 -0.00644 -0.00914 1.90139 A31 1.90896 0.00140 0.00158 0.00404 0.00561 1.91458 A32 1.91541 0.01107 0.03015 0.00441 0.04407 1.95947 A33 2.14947 0.00014 0.01411 -0.00989 0.01369 2.16316 A34 2.13630 -0.00244 0.00910 0.00488 0.02353 2.15984 A35 1.85088 0.00607 0.01452 0.00331 0.01783 1.86871 D1 -3.14123 -0.00000 -0.00004 -0.00016 -0.00020 -3.14143 D2 -0.00034 -0.00000 0.00010 -0.00016 -0.00006 -0.00041 D3 -1.04347 0.00001 -0.00094 0.00111 0.00017 -1.04330 D4 2.09741 0.00001 -0.00079 0.00111 0.00031 2.09773 D5 1.04413 -0.00001 0.00090 -0.00151 -0.00061 1.04352 D6 -2.09817 -0.00000 0.00104 -0.00152 -0.00047 -2.09864 D7 3.14139 0.00000 -0.00020 0.00068 0.00048 -3.14132 D8 -0.00088 0.00001 0.00017 -0.00000 0.00017 -0.00071 D9 0.00047 0.00000 -0.00034 0.00068 0.00035 0.00082 D10 3.14139 0.00001 0.00004 -0.00000 0.00004 3.14143 D11 -3.14073 -0.00000 -0.00029 0.00036 0.00007 -3.14066 D12 -0.00090 0.00000 0.00017 -0.00006 0.00011 -0.00079 D13 0.00018 -0.00000 -0.00016 0.00036 0.00020 0.00039 D14 3.14001 0.00000 0.00031 -0.00006 0.00025 3.14025 D15 0.00014 -0.00001 0.00036 -0.00114 -0.00078 -0.00064 D16 3.14052 -0.00001 0.00031 -0.00046 -0.00014 3.14038 D17 -3.14078 -0.00001 -0.00001 -0.00046 -0.00047 -3.14125 D18 -0.00040 -0.00001 -0.00006 0.00022 0.00016 -0.00024 D19 -0.00141 0.00001 0.00011 0.00054 0.00065 -0.00076 D20 3.14012 -0.00001 -0.00057 0.00220 0.00164 -3.14142 D21 3.14137 0.00001 0.00017 -0.00014 0.00003 3.14139 D22 -0.00029 -0.00002 -0.00052 0.00152 0.00102 0.00073 D23 0.00203 -0.00001 -0.00058 0.00047 -0.00011 0.00192 D24 -3.13715 0.00001 -0.00074 0.00005 -0.00069 -3.13783 D25 -3.13949 0.00002 0.00017 -0.00137 -0.00119 -3.14068 D26 0.00452 0.00004 0.00002 -0.00179 -0.00177 0.00275 D27 -3.14049 0.00008 0.00748 -0.02393 -0.01644 3.12625 D28 0.00103 0.00005 0.00676 -0.02216 -0.01540 -0.01437 D29 -0.00144 0.00001 0.00062 -0.00094 -0.00032 -0.00176 D30 -3.14128 0.00000 0.00016 -0.00052 -0.00036 3.14155 D31 3.13780 -0.00001 0.00077 -0.00053 0.00024 3.13803 D32 -0.00204 -0.00002 0.00031 -0.00012 0.00020 -0.00185 D33 -3.13172 -0.00258 0.00504 -0.04237 -0.03734 3.11413 D34 -1.06921 0.00098 0.01299 -0.05305 -0.04003 -1.10923 D35 1.06422 0.00091 0.00691 -0.03638 -0.02949 1.03473 D36 -1.20378 0.01142 0.16447 0.09898 0.26280 -0.94098 D37 2.35430 -0.00932 -0.21373 0.09875 -0.11436 2.23994 D38 2.97097 0.00982 0.16457 0.09773 0.26170 -3.05052 D39 0.24587 -0.01093 -0.21363 0.09751 -0.11547 0.13040 D40 0.89673 0.01198 0.16085 0.10234 0.26256 1.15929 D41 -1.82837 -0.00876 -0.21735 0.10212 -0.11461 -1.94298 D42 -2.98073 -0.01026 -0.18447 0.04093 -0.14507 -3.12580 D43 -0.25189 0.01100 0.18996 0.03696 0.22845 -0.02344 Item Value Threshold Converged? Maximum Force 0.019915 0.000450 NO RMS Force 0.004571 0.000300 NO Maximum Displacement 0.346862 0.001800 NO RMS Displacement 0.060059 0.001200 NO Predicted change in Energy=-3.044102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022332 -0.021427 0.139239 2 6 0 -0.022822 -0.013626 1.646149 3 6 0 1.156137 -0.010934 2.400943 4 6 0 1.132243 -0.004123 3.782998 5 6 0 -0.090733 0.001015 4.456745 6 6 0 -1.275997 0.000163 3.733544 7 6 0 -1.226369 -0.008169 2.339782 8 1 0 -2.159791 -0.008777 1.788470 9 1 0 -2.237753 0.007533 4.229386 10 8 0 -0.020225 0.007820 5.824230 11 6 0 -1.246845 0.032452 6.525485 12 6 0 -0.932594 -0.003915 8.014340 13 8 0 -0.127536 -1.057909 8.348571 14 1 0 0.012619 -1.016676 9.314817 15 8 0 -1.379427 0.785168 8.820484 16 1 0 -1.809995 0.947559 6.331353 17 1 0 -1.860583 -0.841109 6.269352 18 1 0 2.046828 -0.003190 4.361938 19 1 0 2.115171 -0.015176 1.894768 20 1 0 -0.981240 -0.022449 -0.288405 21 1 0 0.547289 0.855487 -0.249587 22 1 0 0.545318 -0.903465 -0.240621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507606 0.000000 3 C 2.530005 1.399880 0.000000 4 C 3.809091 2.429071 1.382279 0.000000 5 C 4.319044 2.811454 2.404402 1.396292 0.000000 6 C 3.821669 2.434719 2.773306 2.408751 1.388477 7 C 2.530182 1.389130 2.383292 2.765129 2.402349 8 H 2.735284 2.141708 3.372017 3.849110 3.376505 9 H 4.673128 3.402864 3.855131 3.399451 2.159034 10 O 5.685225 4.178136 3.619817 2.344131 1.369318 11 C 6.511363 5.030733 4.773684 3.630790 2.370078 12 C 7.932805 6.432856 5.989414 4.708270 3.655850 13 O 8.275862 6.784095 6.173998 4.852006 4.033483 14 H 9.229401 7.734070 7.079605 5.734095 4.964599 15 O 8.830602 7.345035 6.947904 5.683989 4.617126 16 H 6.529826 5.105781 5.016450 4.007066 2.714031 17 H 6.464946 5.043421 4.975377 3.979888 2.669660 18 H 4.682959 3.414538 2.153810 1.082423 2.139667 19 H 2.731647 2.152401 1.084425 2.128775 3.380829 20 H 1.090889 2.158968 3.435274 4.587316 4.828043 21 H 1.093501 2.161990 2.854241 4.164474 4.825635 22 H 1.093526 2.162059 2.854395 4.164469 4.825753 6 7 8 9 10 6 C 0.000000 7 C 1.394670 0.000000 8 H 2.136466 1.084076 0.000000 9 H 1.082076 2.143303 2.442216 0.000000 10 O 2.438849 3.687331 4.567863 2.731475 0.000000 11 C 2.792280 4.185950 4.824364 2.500918 1.413140 12 C 4.294550 5.682159 6.345667 4.003679 2.372581 13 O 4.872058 6.197978 6.947349 4.749301 2.742188 14 H 5.817654 7.155647 7.898172 5.654625 3.637976 15 O 5.148193 6.530873 7.119589 4.734936 3.380716 16 H 2.816261 4.145681 4.655612 2.341984 2.084121 17 H 2.734922 4.066636 4.567341 2.241408 2.075025 18 H 3.381724 3.847462 4.931370 4.286644 2.532020 19 H 3.857636 3.371050 4.276288 4.939525 4.472261 20 H 4.032799 2.639633 2.388007 4.689367 6.187792 21 H 4.463327 3.255242 3.496986 5.341975 6.158885 22 H 4.464047 3.255597 3.497897 5.343816 6.158952 11 12 13 14 15 11 C 0.000000 12 C 1.522092 0.000000 13 O 2.401121 1.367747 0.000000 14 H 3.235319 1.900093 0.977228 0.000000 15 O 2.418921 1.213334 2.277469 2.329978 0.000000 16 H 1.091900 2.123106 3.304805 4.010137 2.531311 17 H 1.097901 2.146402 2.715439 3.579744 3.063423 18 H 3.940874 4.713491 4.661924 5.449419 5.677972 19 H 5.722672 6.836532 6.911484 7.776944 7.798610 20 H 6.819286 8.302909 8.740615 9.705572 9.153287 21 H 7.056764 8.439261 8.834297 9.760568 9.272722 22 H 7.061727 8.434322 8.616891 9.570944 9.415931 16 17 18 19 20 16 H 0.000000 17 H 1.790457 0.000000 18 H 4.433689 4.428114 0.000000 19 H 6.001423 5.968733 2.468146 0.000000 20 H 6.741584 6.666905 5.549348 3.788675 0.000000 21 H 6.990997 7.153520 4.924643 2.795455 1.763145 22 H 7.222509 6.940604 4.924285 2.795243 1.763194 21 22 21 H 0.000000 22 H 1.758976 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.593180 -0.214035 0.065812 2 6 0 3.093220 -0.070422 0.017090 3 6 0 2.497342 1.172605 -0.226791 4 6 0 1.123924 1.321454 -0.274357 5 6 0 0.297699 0.213311 -0.076869 6 6 0 0.861452 -1.032238 0.165328 7 6 0 2.249792 -1.157197 0.210045 8 1 0 2.675691 -2.135820 0.400121 9 1 0 0.245442 -1.908575 0.318476 10 8 0 -1.049059 0.452323 -0.141289 11 6 0 -1.902860 -0.659552 0.036815 12 6 0 -3.338813 -0.159754 -0.033929 13 8 0 -3.575424 0.863061 0.842768 14 1 0 -4.515015 1.113183 0.744874 15 8 0 -4.188957 -0.641058 -0.753500 16 1 0 -1.775102 -1.403184 -0.752447 17 1 0 -1.736035 -1.126963 1.016143 18 1 0 0.668197 2.285128 -0.462199 19 1 0 3.123273 2.044410 -0.382174 20 1 0 4.887376 -1.245423 0.265129 21 1 0 5.054414 0.085318 -0.879383 22 1 0 5.029665 0.412280 0.848761 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4525510 0.3730333 0.3495013 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.2882146724 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 2.05D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 9.16D-07 NBFU= 383 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999948 0.009991 -0.000477 0.001856 Ang= 1.17 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999864 0.016505 -0.000611 0.000044 Ang= 1.89 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.835078528 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0040 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 0.000132719 0.000011001 -0.000475425 2 6 -0.000413986 0.000003340 -0.000277270 3 6 0.001054837 -0.000125489 -0.000311719 4 6 -0.000526191 0.000025337 0.000555264 5 6 0.001419016 0.000083875 -0.001117686 6 6 -0.001028522 0.000001904 -0.000261762 7 6 -0.000813131 -0.000041630 -0.001280874 8 1 -0.000295076 0.000002078 -0.000308223 9 1 0.000499538 0.000165482 -0.001012023 10 8 -0.001326163 -0.000016264 -0.000258406 11 6 0.003740317 -0.000434377 0.006518725 12 6 -0.000822829 0.000287052 0.013016207 13 8 -0.008355098 0.012549255 0.002435510 14 1 -0.001266394 0.000788262 -0.006464211 15 8 0.007541105 -0.013766720 -0.011648980 16 1 0.000118274 -0.000126668 -0.000342315 17 1 -0.000184849 0.000571773 0.001201987 18 1 0.000260772 0.000011646 0.000111722 19 1 0.000282753 0.000003689 -0.000377407 20 1 -0.000165105 -0.000000824 0.000132033 21 1 0.000077718 0.000160187 0.000073584 22 1 0.000070297 -0.000152910 0.000091271 ------------------------------------------------------------------- Cartesian Forces: Max 0.013766720 RMS 0.003694517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019470006 RMS 0.002939554 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 DE= -1.36D-03 DEPred=-3.04D-03 R= 4.46D-01 Trust test= 4.46D-01 RLast= 3.82D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00237 0.00368 0.00369 0.00385 Eigenvalues --- 0.01126 0.01514 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04747 Eigenvalues --- 0.06422 0.06836 0.06854 0.07386 0.10529 Eigenvalues --- 0.13751 0.15214 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16596 0.21935 Eigenvalues --- 0.22300 0.22862 0.23192 0.24906 0.24997 Eigenvalues --- 0.25020 0.25164 0.26782 0.27902 0.28732 Eigenvalues --- 0.31769 0.32416 0.34763 0.34800 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34821 Eigenvalues --- 0.34917 0.37769 0.38237 0.38860 0.41103 Eigenvalues --- 0.41682 0.41790 0.43568 0.46657 0.86465 RFO step: Lambda=-5.59608459D-04 EMin= 2.21061913D-03 Quartic linear search produced a step of -0.33833. Iteration 1 RMS(Cart)= 0.05303079 RMS(Int)= 0.00118560 Iteration 2 RMS(Cart)= 0.00184324 RMS(Int)= 0.00022755 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00022755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84896 0.00018 0.00466 -0.00338 0.00127 2.85024 R2 2.06148 0.00010 -0.00029 0.00043 0.00014 2.06162 R3 2.06642 0.00014 -0.00056 0.00071 0.00015 2.06657 R4 2.06647 0.00013 -0.00057 0.00069 0.00012 2.06659 R5 2.64539 0.00081 -0.00121 0.00216 0.00094 2.64634 R6 2.62508 0.00038 0.00178 -0.00088 0.00090 2.62597 R7 2.61213 0.00109 0.00353 -0.00144 0.00209 2.61421 R8 2.04927 0.00043 0.00049 0.00038 0.00088 2.05014 R9 2.63861 0.00052 -0.00303 0.00362 0.00060 2.63921 R10 2.04548 0.00028 0.00033 0.00022 0.00055 2.04603 R11 2.62384 0.00257 0.00240 0.00173 0.00414 2.62798 R12 2.58764 0.00442 0.00491 0.00380 0.00870 2.59634 R13 2.63554 0.00163 0.00112 0.00149 0.00261 2.63815 R14 2.04483 -0.00091 -0.00128 -0.00038 -0.00166 2.04317 R15 2.04861 0.00041 0.00031 0.00049 0.00080 2.04941 R16 2.67045 0.00167 0.00504 -0.00077 0.00426 2.67471 R17 2.87634 -0.00320 -0.00538 -0.00068 -0.00606 2.87028 R18 2.06339 -0.00011 -0.00105 0.00085 -0.00020 2.06319 R19 2.07473 -0.00063 -0.00156 0.00019 -0.00137 2.07336 R20 2.58467 -0.01693 -0.02529 -0.00775 -0.03304 2.55163 R21 2.29287 -0.01947 -0.01256 -0.00493 -0.01749 2.27538 R22 1.84669 -0.00654 -0.00996 -0.00096 -0.01092 1.83577 A1 1.94366 -0.00021 -0.00324 0.00164 -0.00159 1.94207 A2 1.94512 -0.00011 -0.00314 0.00204 -0.00109 1.94403 A3 1.94519 -0.00013 -0.00319 0.00199 -0.00119 1.94400 A4 1.87864 0.00016 0.00295 -0.00173 0.00124 1.87987 A5 1.87868 0.00016 0.00295 -0.00174 0.00122 1.87990 A6 1.86892 0.00015 0.00425 -0.00259 0.00167 1.87059 A7 2.11031 -0.00017 -0.00108 0.00053 -0.00054 2.10977 A8 2.12359 0.00002 -0.00162 0.00141 -0.00020 2.12339 A9 2.04928 0.00015 0.00269 -0.00194 0.00075 2.05003 A10 2.12298 -0.00001 -0.00168 0.00085 -0.00083 2.12216 A11 2.08647 -0.00020 -0.00027 -0.00038 -0.00065 2.08582 A12 2.07373 0.00021 0.00195 -0.00047 0.00148 2.07521 A13 2.09163 0.00089 0.00032 0.00227 0.00259 2.09422 A14 2.11784 -0.00049 -0.00285 0.00084 -0.00201 2.11583 A15 2.07371 -0.00040 0.00254 -0.00311 -0.00058 2.07313 A16 2.09019 -0.00132 0.00087 -0.00414 -0.00327 2.08692 A17 2.02283 -0.00210 -0.00509 0.00001 -0.00508 2.01775 A18 2.17016 0.00342 0.00423 0.00413 0.00836 2.17852 A19 2.08306 0.00054 0.00018 0.00160 0.00178 2.08484 A20 2.11770 0.00041 0.00020 0.00130 0.00150 2.11920 A21 2.08243 -0.00096 -0.00038 -0.00291 -0.00329 2.07914 A22 2.12923 -0.00026 -0.00238 0.00136 -0.00102 2.12821 A23 2.08525 0.00001 -0.00036 0.00016 -0.00020 2.08505 A24 2.06870 0.00025 0.00274 -0.00153 0.00121 2.06992 A25 2.03864 0.00755 0.00961 0.01064 0.02025 2.05889 A26 1.88155 0.00353 0.00265 0.00902 0.01166 1.89321 A27 1.95418 -0.00101 -0.00363 0.00142 -0.00222 1.95195 A28 1.93434 -0.00030 -0.00353 0.00328 -0.00022 1.93412 A29 1.87593 -0.00042 0.00423 -0.00174 0.00247 1.87840 A30 1.90139 -0.00198 0.00181 -0.00992 -0.00811 1.89328 A31 1.91458 0.00018 -0.00114 -0.00241 -0.00352 1.91105 A32 1.95947 0.00037 -0.00047 0.00080 0.00162 1.96110 A33 2.16316 0.00171 0.00213 0.00052 0.00394 2.16710 A34 2.15984 -0.00207 -0.00361 -0.00324 -0.00554 2.15430 A35 1.86871 -0.00196 0.00092 -0.00310 -0.00218 1.86653 D1 -3.14143 0.00000 0.00005 0.00011 0.00016 -3.14127 D2 -0.00041 -0.00001 0.00007 -0.00034 -0.00027 -0.00067 D3 -1.04330 -0.00001 -0.00051 0.00042 -0.00009 -1.04339 D4 2.09773 -0.00002 -0.00048 -0.00003 -0.00052 2.09721 D5 1.04352 0.00002 0.00064 -0.00014 0.00050 1.04401 D6 -2.09864 0.00001 0.00066 -0.00059 0.00007 -2.09857 D7 -3.14132 -0.00002 -0.00026 -0.00052 -0.00078 3.14109 D8 -0.00071 0.00000 0.00003 -0.00002 0.00000 -0.00070 D9 0.00082 -0.00001 -0.00028 -0.00009 -0.00037 0.00045 D10 3.14143 0.00001 0.00001 0.00040 0.00041 -3.14135 D11 -3.14066 -0.00000 -0.00016 0.00013 -0.00003 -3.14069 D12 -0.00079 -0.00001 0.00004 -0.00025 -0.00020 -0.00099 D13 0.00039 -0.00001 -0.00014 -0.00030 -0.00044 -0.00006 D14 3.14025 -0.00002 0.00006 -0.00068 -0.00061 3.13964 D15 -0.00064 0.00005 0.00044 0.00095 0.00139 0.00075 D16 3.14038 -0.00000 0.00020 -0.00014 0.00006 3.14044 D17 -3.14125 0.00002 0.00015 0.00045 0.00061 -3.14065 D18 -0.00024 -0.00002 -0.00009 -0.00063 -0.00072 -0.00096 D19 -0.00076 -0.00006 -0.00017 -0.00141 -0.00157 -0.00233 D20 -3.14142 -0.00008 -0.00083 -0.00175 -0.00258 3.13918 D21 3.14139 -0.00001 0.00007 -0.00035 -0.00028 3.14112 D22 0.00073 -0.00004 -0.00059 -0.00069 -0.00128 -0.00055 D23 0.00192 0.00003 -0.00024 0.00102 0.00078 0.00270 D24 -3.13783 0.00009 -0.00012 0.00254 0.00242 -3.13542 D25 -3.14068 0.00006 0.00049 0.00139 0.00187 -3.13881 D26 0.00275 0.00012 0.00061 0.00291 0.00351 0.00626 D27 3.12625 0.00041 0.00915 0.04041 0.04956 -3.10738 D28 -0.01437 0.00039 0.00845 0.04005 0.04850 0.03413 D29 -0.00176 0.00000 0.00040 -0.00017 0.00023 -0.00152 D30 3.14155 0.00001 0.00020 0.00021 0.00040 -3.14123 D31 3.13803 -0.00005 0.00029 -0.00165 -0.00136 3.13667 D32 -0.00185 -0.00004 0.00008 -0.00128 -0.00119 -0.00304 D33 3.11413 -0.00030 0.01505 0.00639 0.02144 3.13557 D34 -1.10923 0.00081 0.01977 0.01075 0.03055 -1.07869 D35 1.03473 0.00010 0.01329 0.01102 0.02427 1.05900 D36 -0.94098 0.00039 -0.01014 0.06051 0.05031 -0.89067 D37 2.23994 0.00026 -0.06367 0.11331 0.04974 2.28968 D38 -3.05052 -0.00015 -0.00972 0.05476 0.04495 -3.00557 D39 0.13040 -0.00028 -0.06325 0.10756 0.04438 0.17478 D40 1.15929 0.00096 -0.01179 0.06405 0.05217 1.21145 D41 -1.94298 0.00083 -0.06533 0.11685 0.05160 -1.89138 D42 -3.12580 -0.00042 -0.03927 0.01443 -0.02505 3.13234 D43 -0.02344 -0.00019 0.01369 -0.03815 -0.02424 -0.04769 Item Value Threshold Converged? Maximum Force 0.019470 0.000450 NO RMS Force 0.002940 0.000300 NO Maximum Displacement 0.201275 0.001800 NO RMS Displacement 0.052812 0.001200 NO Predicted change in Energy=-7.834240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037893 -0.014686 0.129848 2 6 0 -0.020991 -0.008661 1.636966 3 6 0 1.151514 -0.035643 2.402191 4 6 0 1.114642 -0.029951 3.785071 5 6 0 -0.112791 0.002440 4.450558 6 6 0 -1.292151 0.031622 3.714209 7 6 0 -1.230951 0.024804 2.319518 8 1 0 -2.159116 0.048181 1.759069 9 1 0 -2.258354 0.062764 4.198427 10 8 0 -0.044482 0.002530 5.822783 11 6 0 -1.260008 -0.008084 6.547856 12 6 0 -0.935278 -0.014527 8.031610 13 8 0 -0.053036 -0.982449 8.360217 14 1 0 0.103491 -0.910166 9.316245 15 8 0 -1.435698 0.728062 8.836565 16 1 0 -1.861695 0.880080 6.345000 17 1 0 -1.844536 -0.907155 6.315929 18 1 0 2.024866 -0.051996 4.370967 19 1 0 2.114620 -0.061877 1.903469 20 1 0 -0.962183 0.009309 -0.305435 21 1 0 0.587385 0.850632 -0.251203 22 1 0 0.542884 -0.908977 -0.245879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508280 0.000000 3 C 2.530639 1.400380 0.000000 4 C 3.810547 2.429911 1.383383 0.000000 5 C 4.323370 2.815111 2.407431 1.396608 0.000000 6 C 3.823454 2.435654 2.774422 2.408623 1.390666 7 C 2.531043 1.389604 2.384666 2.766342 2.406681 8 H 2.735902 2.142363 3.373560 3.850750 3.381369 9 H 4.672482 3.401761 3.855302 3.399495 2.161169 10 O 5.693557 4.185898 3.623854 2.344546 1.373925 11 C 6.547932 5.064781 4.796118 3.643134 2.390581 12 C 7.961464 6.459677 6.003792 4.715454 3.674331 13 O 8.287569 6.793482 6.151867 4.816917 4.032247 14 H 9.230172 7.733015 7.047502 5.691317 4.955253 15 O 8.861719 7.374170 6.976968 5.709327 4.638283 16 H 6.560271 5.132605 5.046159 4.029885 2.723569 17 H 6.527452 5.101500 5.005317 3.991424 2.702945 18 H 4.683646 3.414991 2.153854 1.082713 2.139830 19 H 2.731438 2.152833 1.084889 2.131056 3.384251 20 H 1.090962 2.158492 3.435255 4.587699 4.831251 21 H 1.093580 2.161872 2.853809 4.164725 4.828689 22 H 1.093592 2.161858 2.854018 4.165111 4.828780 6 7 8 9 10 6 C 0.000000 7 C 1.396050 0.000000 8 H 2.138803 1.084500 0.000000 9 H 1.081197 2.141798 2.441420 0.000000 10 O 2.450226 3.698793 4.581216 2.746523 0.000000 11 C 2.834108 4.228566 4.872787 2.553729 1.415396 12 C 4.332371 5.719875 6.391126 4.055835 2.381748 13 O 4.914177 6.236352 7.005208 4.824562 2.721916 14 H 5.849579 7.183947 7.946618 5.719874 3.613749 15 O 5.171476 6.558079 7.146784 4.757279 3.397758 16 H 2.822290 4.163393 4.670255 2.330905 2.084482 17 H 2.820528 4.149257 4.666541 2.365545 2.076273 18 H 3.382443 3.848985 4.933330 4.288230 2.528428 19 H 3.859224 3.372455 4.277591 4.940169 4.475142 20 H 4.033227 2.638722 2.386700 4.686971 6.196554 21 H 4.464071 3.255295 3.496911 5.340242 6.165375 22 H 4.464794 3.255718 3.498110 5.342573 6.164780 11 12 13 14 15 11 C 0.000000 12 C 1.518887 0.000000 13 O 2.385544 1.350262 0.000000 14 H 3.215098 1.879228 0.971449 0.000000 15 O 2.410594 1.204081 2.250447 2.298475 0.000000 16 H 1.091793 2.122080 3.286542 3.986882 2.532287 17 H 1.097174 2.137076 2.719238 3.577249 3.032275 18 H 3.940961 4.707884 4.593206 5.374376 5.703118 19 H 5.741197 6.845308 6.872829 7.727450 7.829213 20 H 6.859782 8.337123 8.769473 9.724084 9.182428 21 H 7.097709 8.465932 8.827621 9.740155 9.311037 22 H 7.086387 8.455876 8.627017 9.572214 9.438510 16 17 18 19 20 16 H 0.000000 17 H 1.787553 0.000000 18 H 4.457682 4.414345 0.000000 19 H 6.035359 5.988256 2.469149 0.000000 20 H 6.767248 6.742471 5.549320 3.788277 0.000000 21 H 7.036246 7.220199 4.923976 2.794232 1.764065 22 H 7.240333 6.982629 4.924018 2.794214 1.764093 21 22 21 H 0.000000 22 H 1.760180 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.606065 -0.193742 0.060185 2 6 0 3.104044 -0.064621 0.013613 3 6 0 2.495989 1.176499 -0.212122 4 6 0 1.119997 1.311635 -0.258319 5 6 0 0.302301 0.194096 -0.076677 6 6 0 0.880861 -1.050528 0.147225 7 6 0 2.271687 -1.163248 0.190248 8 1 0 2.708119 -2.140484 0.365399 9 1 0 0.276550 -1.936262 0.286040 10 8 0 -1.049632 0.431319 -0.137267 11 6 0 -1.925293 -0.658817 0.082201 12 6 0 -3.354856 -0.156991 -0.025212 13 8 0 -3.576368 0.931283 0.742773 14 1 0 -4.503533 1.188417 0.608757 15 8 0 -4.210396 -0.688713 -0.684859 16 1 0 -1.793109 -1.442932 -0.665933 17 1 0 -1.779225 -1.080627 1.084464 18 1 0 0.656034 2.274324 -0.432200 19 1 0 3.114329 2.056455 -0.354654 20 1 0 4.909123 -1.225474 0.244259 21 1 0 5.063004 0.124287 -0.881081 22 1 0 5.035105 0.425493 0.852911 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4889058 0.3716886 0.3464509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.0109377237 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.02D-06 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999954 0.009612 -0.000240 -0.000291 Ang= 1.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.835943533 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0039 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 0.000025236 -0.000015983 0.000107127 2 6 -0.000223408 -0.000000365 -0.000226378 3 6 0.000310136 0.000122029 0.000181611 4 6 -0.000110819 0.000049217 0.000203173 5 6 -0.000246742 -0.000379530 0.000608803 6 6 0.000200133 -0.000014461 0.000564960 7 6 -0.000085813 0.000028996 -0.000248891 8 1 -0.000086650 -0.000006913 0.000016236 9 1 -0.000111778 -0.000076918 0.000135780 10 8 -0.000888307 -0.000186416 -0.001106047 11 6 0.002419157 0.000951390 0.000575479 12 6 0.000876690 -0.001563174 0.001919351 13 8 -0.001226358 0.002632758 -0.000147714 14 1 -0.000478026 -0.000139743 -0.000885023 15 8 0.000173654 -0.001344909 -0.001787382 16 1 0.000013014 -0.000041963 0.000098150 17 1 -0.000692308 0.000047685 0.000028065 18 1 0.000063637 -0.000041314 0.000074940 19 1 0.000046401 -0.000014842 -0.000057521 20 1 -0.000033111 -0.000000517 -0.000010273 21 1 0.000027257 0.000023355 -0.000016801 22 1 0.000028007 -0.000028384 -0.000027645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632758 RMS 0.000701011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003151664 RMS 0.000532939 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 6 DE= -8.65D-04 DEPred=-7.83D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 7.1352D-01 4.7389D-01 Trust test= 1.10D+00 RLast= 1.58D-01 DXMaxT set to 4.74D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00237 0.00368 0.00369 0.00429 Eigenvalues --- 0.01127 0.01513 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01769 0.04508 Eigenvalues --- 0.06351 0.06853 0.06867 0.07293 0.10600 Eigenvalues --- 0.13794 0.15167 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16624 0.21664 Eigenvalues --- 0.22005 0.22866 0.23230 0.24950 0.24963 Eigenvalues --- 0.25015 0.25395 0.26952 0.28169 0.28787 Eigenvalues --- 0.32045 0.32848 0.34729 0.34768 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34966 0.37003 0.38200 0.39286 0.41072 Eigenvalues --- 0.41429 0.41787 0.42411 0.48784 0.82446 RFO step: Lambda=-5.57551217D-04 EMin= 1.80192557D-03 Quartic linear search produced a step of 0.12416. Iteration 1 RMS(Cart)= 0.06414228 RMS(Int)= 0.00310242 Iteration 2 RMS(Cart)= 0.00411919 RMS(Int)= 0.00002414 Iteration 3 RMS(Cart)= 0.00001956 RMS(Int)= 0.00002117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85024 -0.00005 0.00016 -0.00209 -0.00194 2.84830 R2 2.06162 0.00003 0.00002 0.00035 0.00037 2.06199 R3 2.06657 0.00004 0.00002 0.00050 0.00052 2.06709 R4 2.06659 0.00005 0.00002 0.00052 0.00054 2.06713 R5 2.64634 0.00040 0.00012 0.00225 0.00237 2.64870 R6 2.62597 0.00018 0.00011 0.00010 0.00021 2.62618 R7 2.61421 0.00004 0.00026 -0.00078 -0.00052 2.61369 R8 2.05014 0.00007 0.00011 0.00045 0.00056 2.05070 R9 2.63921 -0.00018 0.00007 0.00160 0.00168 2.64088 R10 2.04603 0.00009 0.00007 0.00038 0.00045 2.04648 R11 2.62798 -0.00034 0.00051 -0.00037 0.00014 2.62812 R12 2.59634 -0.00129 0.00108 -0.00522 -0.00414 2.59220 R13 2.63815 0.00025 0.00032 0.00137 0.00169 2.63984 R14 2.04317 0.00016 -0.00021 0.00045 0.00025 2.04341 R15 2.04941 0.00007 0.00010 0.00047 0.00057 2.04998 R16 2.67471 -0.00104 0.00053 -0.00535 -0.00482 2.66989 R17 2.87028 -0.00102 -0.00075 -0.00311 -0.00387 2.86641 R18 2.06319 -0.00006 -0.00003 0.00038 0.00035 2.06354 R19 2.07336 0.00032 -0.00017 0.00144 0.00127 2.07462 R20 2.55163 -0.00315 -0.00410 -0.01434 -0.01844 2.53318 R21 2.27538 -0.00210 -0.00217 -0.00468 -0.00685 2.26853 R22 1.83577 -0.00096 -0.00136 -0.00287 -0.00422 1.83155 A1 1.94207 -0.00001 -0.00020 0.00096 0.00077 1.94284 A2 1.94403 0.00000 -0.00014 0.00117 0.00104 1.94507 A3 1.94400 0.00002 -0.00015 0.00129 0.00114 1.94514 A4 1.87987 0.00000 0.00015 -0.00100 -0.00085 1.87903 A5 1.87990 -0.00000 0.00015 -0.00102 -0.00087 1.87904 A6 1.87059 -0.00002 0.00021 -0.00164 -0.00144 1.86915 A7 2.10977 -0.00008 -0.00007 -0.00012 -0.00019 2.10958 A8 2.12339 0.00005 -0.00003 0.00098 0.00095 2.12434 A9 2.05003 0.00002 0.00009 -0.00086 -0.00076 2.04926 A10 2.12216 -0.00008 -0.00010 0.00013 0.00003 2.12219 A11 2.08582 0.00001 -0.00008 -0.00031 -0.00039 2.08543 A12 2.07521 0.00007 0.00018 0.00017 0.00036 2.07556 A13 2.09422 -0.00012 0.00032 0.00062 0.00094 2.09516 A14 2.11583 0.00009 -0.00025 0.00100 0.00075 2.11658 A15 2.07313 0.00003 -0.00007 -0.00162 -0.00169 2.07144 A16 2.08692 0.00038 -0.00041 -0.00064 -0.00105 2.08586 A17 2.01775 0.00006 -0.00063 0.00052 -0.00011 2.01763 A18 2.17852 -0.00044 0.00104 0.00012 0.00116 2.17968 A19 2.08484 -0.00007 0.00022 0.00027 0.00049 2.08533 A20 2.11920 -0.00004 0.00019 0.00032 0.00050 2.11970 A21 2.07914 0.00011 -0.00041 -0.00058 -0.00099 2.07815 A22 2.12821 -0.00013 -0.00013 0.00047 0.00035 2.12856 A23 2.08505 0.00013 -0.00002 0.00069 0.00067 2.08572 A24 2.06992 0.00001 0.00015 -0.00117 -0.00102 2.06890 A25 2.05889 -0.00118 0.00251 -0.00074 0.00177 2.06066 A26 1.89321 0.00173 0.00145 0.01438 0.01580 1.90901 A27 1.95195 -0.00020 -0.00028 0.00299 0.00266 1.95462 A28 1.93412 -0.00040 -0.00003 -0.00043 -0.00041 1.93371 A29 1.87840 -0.00040 0.00031 -0.00108 -0.00085 1.87755 A30 1.89328 -0.00063 -0.00101 -0.00901 -0.01003 1.88324 A31 1.91105 -0.00009 -0.00044 -0.00704 -0.00752 1.90354 A32 1.96110 0.00033 0.00020 0.00122 0.00133 1.96243 A33 2.16710 -0.00090 0.00049 -0.00390 -0.00350 2.16360 A34 2.15430 0.00056 -0.00069 0.00183 0.00106 2.15535 A35 1.86653 -0.00028 -0.00027 -0.00207 -0.00234 1.86419 D1 -3.14127 -0.00000 0.00002 -0.00053 -0.00051 3.14140 D2 -0.00067 0.00000 -0.00003 -0.00004 -0.00007 -0.00074 D3 -1.04339 -0.00000 -0.00001 -0.00035 -0.00036 -1.04375 D4 2.09721 0.00001 -0.00006 0.00015 0.00008 2.09729 D5 1.04401 -0.00001 0.00006 -0.00077 -0.00071 1.04331 D6 -2.09857 -0.00000 0.00001 -0.00028 -0.00027 -2.09884 D7 3.14109 0.00003 -0.00010 0.00179 0.00170 -3.14040 D8 -0.00070 -0.00000 0.00000 -0.00009 -0.00009 -0.00080 D9 0.00045 0.00002 -0.00005 0.00132 0.00127 0.00172 D10 -3.14135 -0.00001 0.00005 -0.00057 -0.00052 3.14132 D11 -3.14069 -0.00000 -0.00000 -0.00021 -0.00022 -3.14091 D12 -0.00099 0.00000 -0.00003 -0.00013 -0.00015 -0.00115 D13 -0.00006 0.00000 -0.00006 0.00026 0.00021 0.00015 D14 3.13964 0.00001 -0.00008 0.00035 0.00027 3.13991 D15 0.00075 -0.00004 0.00017 -0.00207 -0.00189 -0.00115 D16 3.14044 -0.00002 0.00001 -0.00109 -0.00108 3.13936 D17 -3.14065 -0.00001 0.00008 -0.00019 -0.00011 -3.14076 D18 -0.00096 0.00001 -0.00009 0.00079 0.00070 -0.00025 D19 -0.00233 0.00003 -0.00020 0.00120 0.00100 -0.00133 D20 3.13918 0.00008 -0.00032 0.00493 0.00461 -3.13939 D21 3.14112 0.00001 -0.00003 0.00024 0.00020 3.14132 D22 -0.00055 0.00006 -0.00016 0.00397 0.00381 0.00326 D23 0.00270 -0.00000 0.00010 0.00034 0.00044 0.00314 D24 -3.13542 -0.00003 0.00030 -0.00099 -0.00069 -3.13610 D25 -3.13881 -0.00006 0.00023 -0.00376 -0.00353 3.14085 D26 0.00626 -0.00009 0.00044 -0.00509 -0.00465 0.00161 D27 -3.10738 -0.00031 0.00615 -0.07225 -0.06610 3.10971 D28 0.03413 -0.00025 0.00602 -0.06830 -0.06227 -0.02814 D29 -0.00152 -0.00001 0.00003 -0.00109 -0.00106 -0.00258 D30 -3.14123 -0.00002 0.00005 -0.00118 -0.00112 3.14083 D31 3.13667 0.00001 -0.00017 0.00022 0.00005 3.13672 D32 -0.00304 0.00001 -0.00015 0.00013 -0.00002 -0.00306 D33 3.13557 -0.00041 0.00266 -0.07449 -0.07184 3.06373 D34 -1.07869 0.00009 0.00379 -0.06486 -0.06103 -1.13972 D35 1.05900 -0.00046 0.00301 -0.07212 -0.06913 0.98987 D36 -0.89067 0.00043 0.00625 0.13845 0.14474 -0.74593 D37 2.28968 0.00050 0.00618 0.16236 0.16856 2.45824 D38 -3.00557 -0.00009 0.00558 0.12725 0.13284 -2.87273 D39 0.17478 -0.00002 0.00551 0.15115 0.15665 0.33143 D40 1.21145 0.00058 0.00648 0.14108 0.14753 1.35898 D41 -1.89138 0.00065 0.00641 0.16498 0.17134 -1.72004 D42 3.13234 0.00032 -0.00311 0.08491 0.08182 -3.06903 D43 -0.04769 0.00021 -0.00301 0.06106 0.05802 0.01034 Item Value Threshold Converged? Maximum Force 0.003152 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.270439 0.001800 NO RMS Displacement 0.063978 0.001200 NO Predicted change in Energy=-3.485594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033691 -0.034934 0.132136 2 6 0 -0.021796 -0.020683 1.638302 3 6 0 1.153953 -0.021918 2.401313 4 6 0 1.120457 -0.010366 3.783965 5 6 0 -0.105827 0.004333 4.454042 6 6 0 -1.287344 0.008833 3.720454 7 6 0 -1.230040 -0.005228 2.324757 8 1 0 -2.160923 -0.002210 1.767765 9 1 0 -2.253146 0.025182 4.206488 10 8 0 -0.032718 0.017697 5.823759 11 6 0 -1.241289 0.072628 6.553465 12 6 0 -0.939214 -0.032844 8.036175 13 8 0 -0.014286 -0.965185 8.304865 14 1 0 0.066359 -1.010149 9.269673 15 8 0 -1.510573 0.596981 8.883500 16 1 0 -1.774384 1.011785 6.391553 17 1 0 -1.898459 -0.764045 6.282602 18 1 0 2.032158 -0.013451 4.368409 19 1 0 2.116201 -0.034045 1.899754 20 1 0 -0.967499 -0.032092 -0.301721 21 1 0 0.566337 0.837772 -0.256701 22 1 0 0.554366 -0.921812 -0.240574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507255 0.000000 3 C 2.530676 1.401632 0.000000 4 C 3.810187 2.430786 1.383106 0.000000 5 C 4.324336 2.817105 2.408616 1.397494 0.000000 6 C 3.824014 2.436769 2.775070 2.408715 1.390739 7 C 2.530906 1.389717 2.385280 2.766613 2.407863 8 H 2.737277 2.143121 3.374934 3.851309 3.382240 9 H 4.672642 3.402441 3.856060 3.400144 2.161642 10 O 5.692254 4.185648 3.622554 2.343365 1.371732 11 C 6.547565 5.065047 4.794423 3.640722 2.387784 12 C 7.963692 6.463327 6.011085 4.724832 3.677988 13 O 8.225642 6.733143 6.091508 4.757926 3.972050 14 H 9.189489 7.695755 7.023805 5.674829 4.924340 15 O 8.909009 7.422322 7.035729 5.770307 4.684511 16 H 6.598868 5.170199 5.056255 4.027953 2.748271 17 H 6.487916 5.063989 4.993234 3.990623 2.673494 18 H 4.684052 3.416469 2.154247 1.082951 2.139773 19 H 2.731542 2.153965 1.085186 2.131272 3.385745 20 H 1.091157 2.158281 3.436140 4.588340 4.833332 21 H 1.093856 2.161916 2.854715 4.165738 4.830893 22 H 1.093878 2.161983 2.854624 4.165106 4.830426 6 7 8 9 10 6 C 0.000000 7 C 1.396945 0.000000 8 H 2.139219 1.084801 0.000000 9 H 1.081327 2.142098 2.440620 0.000000 10 O 2.449093 3.698260 4.580474 2.746984 0.000000 11 C 2.834103 4.229440 4.873833 2.556248 1.412845 12 C 4.329940 5.718885 6.386429 4.049233 2.391458 13 O 4.856564 6.177481 6.947593 4.773889 2.668761 14 H 5.802126 7.135992 7.890206 5.664614 3.597305 15 O 5.201229 6.592304 7.170472 4.769990 3.446975 16 H 2.894458 4.227228 4.749422 2.444812 2.084226 17 H 2.745069 4.084989 4.586179 2.249207 2.074282 18 H 3.382224 3.849482 4.934106 4.288536 2.526407 19 H 3.860170 3.373245 4.279279 4.941227 4.474187 20 H 4.035080 2.639704 2.389127 4.688296 6.196596 21 H 4.465539 3.256000 3.498854 5.341333 6.164689 22 H 4.466290 3.256555 3.500270 5.343714 6.164696 11 12 13 14 15 11 C 0.000000 12 C 1.516840 0.000000 13 O 2.376972 1.340502 0.000000 14 H 3.203145 1.867570 0.969216 0.000000 15 O 2.403440 1.200454 2.239209 2.284450 0.000000 16 H 1.091980 2.119797 3.266056 3.969903 2.539972 17 H 1.097844 2.128338 2.771302 3.583807 2.960999 18 H 3.936665 4.720375 4.537557 5.374027 5.771449 19 H 5.739438 6.855015 6.814063 7.711701 7.894580 20 H 6.861450 8.337945 8.709341 9.676624 9.222741 21 H 7.087405 8.473279 8.768592 9.716820 9.376290 22 H 7.097341 8.457282 8.564448 9.523169 9.477311 16 17 18 19 20 16 H 0.000000 17 H 1.783490 0.000000 18 H 4.431025 4.435908 0.000000 19 H 6.033794 5.988302 2.470171 0.000000 20 H 6.822072 6.689975 5.550532 3.788892 0.000000 21 H 7.050428 7.169625 4.925937 2.795075 1.763900 22 H 7.290198 6.970873 4.924602 2.794362 1.763921 21 22 21 H 0.000000 22 H 1.759699 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.603344 -0.209404 0.079545 2 6 0 3.103276 -0.073493 0.023474 3 6 0 2.502134 1.171067 -0.209492 4 6 0 1.127365 1.313118 -0.262543 5 6 0 0.301519 0.200097 -0.083232 6 6 0 0.872771 -1.046914 0.146529 7 6 0 2.263585 -1.166961 0.198287 8 1 0 2.692856 -2.146667 0.379106 9 1 0 0.263741 -1.929703 0.284494 10 8 0 -1.046340 0.444145 -0.156471 11 6 0 -1.928511 -0.651210 -0.021920 12 6 0 -3.359456 -0.148021 -0.022645 13 8 0 -3.513950 0.956119 0.721635 14 1 0 -4.460111 1.166232 0.718380 15 8 0 -4.267808 -0.710204 -0.570310 16 1 0 -1.828070 -1.360745 -0.845868 17 1 0 -1.755943 -1.176371 0.926599 18 1 0 0.668352 2.277636 -0.440849 19 1 0 3.126130 2.047645 -0.350446 20 1 0 4.901284 -1.241907 0.268729 21 1 0 5.068627 0.103467 -0.859681 22 1 0 5.031750 0.410256 0.872676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5214435 0.3723008 0.3460947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.6937999143 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 2.10D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 9.98D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000701 -0.000895 0.001529 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.836161921 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0039 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 0.000055290 0.000031189 -0.000697246 2 6 0.000209721 0.000033385 0.000847239 3 6 -0.000191748 -0.000284554 -0.000282989 4 6 -0.000339393 -0.000081976 0.000518678 5 6 0.000061497 0.000523549 -0.000985642 6 6 0.000198115 0.000047706 0.000013088 7 6 -0.000048524 -0.000104482 0.000099542 8 1 0.000123945 0.000017639 0.000047684 9 1 -0.000012392 0.000243051 0.000055109 10 8 -0.000556888 0.000043017 -0.000143592 11 6 0.001817190 0.001334355 -0.000255771 12 6 -0.000565606 -0.003199221 -0.004170398 13 8 0.002634249 -0.003040893 0.000185917 14 1 0.001104055 0.000448336 0.001363589 15 8 -0.003582598 0.003551352 0.002792594 16 1 -0.000157743 0.000188508 -0.000783141 17 1 -0.000554445 0.000154665 0.001079867 18 1 0.000001276 0.000053129 -0.000086773 19 1 -0.000130309 0.000030946 0.000045258 20 1 0.000026093 0.000001580 0.000096262 21 1 -0.000040963 -0.000030169 0.000115742 22 1 -0.000050821 0.000038891 0.000144981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170398 RMS 0.001178485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005539265 RMS 0.000907426 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.18D-04 DEPred=-3.49D-04 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 7.9698D-01 1.2574D+00 Trust test= 6.27D-01 RLast= 4.19D-01 DXMaxT set to 7.97D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00084 0.00237 0.00368 0.00371 0.00973 Eigenvalues --- 0.01126 0.01524 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01808 0.04588 Eigenvalues --- 0.06198 0.06842 0.06855 0.07062 0.10710 Eigenvalues --- 0.13775 0.15143 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16649 0.19900 Eigenvalues --- 0.21956 0.22681 0.23201 0.24622 0.24957 Eigenvalues --- 0.25011 0.25336 0.26947 0.28172 0.28796 Eigenvalues --- 0.32057 0.33899 0.34766 0.34796 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34876 Eigenvalues --- 0.35143 0.38148 0.38400 0.39283 0.41065 Eigenvalues --- 0.41780 0.41796 0.46081 0.49079 0.99637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.70976710D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94889 -0.94889 Iteration 1 RMS(Cart)= 0.10235405 RMS(Int)= 0.01594312 Iteration 2 RMS(Cart)= 0.02185822 RMS(Int)= 0.00053781 Iteration 3 RMS(Cart)= 0.00065259 RMS(Int)= 0.00005263 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00005262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84830 0.00034 -0.00184 -0.00017 -0.00201 2.84629 R2 2.06199 -0.00006 0.00035 -0.00001 0.00033 2.06232 R3 2.06709 -0.00009 0.00049 0.00004 0.00053 2.06762 R4 2.06713 -0.00011 0.00051 -0.00001 0.00050 2.06763 R5 2.64870 -0.00040 0.00225 -0.00037 0.00188 2.65058 R6 2.62618 -0.00018 0.00020 -0.00082 -0.00062 2.62556 R7 2.61369 -0.00006 -0.00050 -0.00074 -0.00124 2.61245 R8 2.05070 -0.00014 0.00053 -0.00021 0.00032 2.05103 R9 2.64088 -0.00056 0.00159 -0.00075 0.00084 2.64172 R10 2.04648 -0.00005 0.00043 -0.00007 0.00036 2.04684 R11 2.62812 -0.00037 0.00013 -0.00049 -0.00035 2.62776 R12 2.59220 0.00007 -0.00393 -0.00022 -0.00416 2.58804 R13 2.63984 -0.00035 0.00160 -0.00041 0.00119 2.64104 R14 2.04341 0.00004 0.00023 -0.00023 0.00000 2.04341 R15 2.04998 -0.00013 0.00054 -0.00017 0.00036 2.05034 R16 2.66989 -0.00051 -0.00458 -0.00273 -0.00730 2.66259 R17 2.86641 0.00024 -0.00367 -0.00143 -0.00510 2.86131 R18 2.06354 0.00035 0.00033 0.00084 0.00118 2.06472 R19 2.07462 -0.00005 0.00120 0.00009 0.00129 2.07591 R20 2.53318 0.00469 -0.01750 0.00233 -0.01517 2.51801 R21 2.26853 0.00554 -0.00650 0.00170 -0.00481 2.26372 R22 1.83155 0.00143 -0.00401 0.00013 -0.00387 1.82768 A1 1.94284 -0.00007 0.00073 0.00014 0.00087 1.94371 A2 1.94507 -0.00008 0.00099 0.00025 0.00124 1.94631 A3 1.94514 -0.00013 0.00108 0.00000 0.00108 1.94623 A4 1.87903 0.00008 -0.00080 -0.00012 -0.00092 1.87811 A5 1.87904 0.00009 -0.00082 -0.00013 -0.00095 1.87808 A6 1.86915 0.00012 -0.00136 -0.00017 -0.00153 1.86762 A7 2.10958 -0.00005 -0.00018 -0.00006 -0.00024 2.10934 A8 2.12434 -0.00009 0.00091 0.00021 0.00112 2.12546 A9 2.04926 0.00014 -0.00072 -0.00015 -0.00088 2.04839 A10 2.12219 -0.00006 0.00003 0.00022 0.00025 2.12244 A11 2.08543 0.00001 -0.00037 -0.00022 -0.00059 2.08484 A12 2.07556 0.00005 0.00034 0.00001 0.00034 2.07591 A13 2.09516 -0.00018 0.00089 -0.00011 0.00079 2.09595 A14 2.11658 0.00002 0.00071 0.00025 0.00096 2.11753 A15 2.07144 0.00017 -0.00160 -0.00014 -0.00175 2.06969 A16 2.08586 0.00031 -0.00100 0.00003 -0.00097 2.08489 A17 2.01763 -0.00001 -0.00011 -0.00124 -0.00135 2.01629 A18 2.17968 -0.00030 0.00110 0.00123 0.00232 2.18200 A19 2.08533 -0.00010 0.00047 -0.00000 0.00047 2.08579 A20 2.11970 0.00000 0.00048 0.00056 0.00104 2.12074 A21 2.07815 0.00009 -0.00094 -0.00057 -0.00151 2.07664 A22 2.12856 -0.00011 0.00033 0.00001 0.00034 2.12890 A23 2.08572 0.00003 0.00063 0.00010 0.00073 2.08646 A24 2.06890 0.00008 -0.00096 -0.00011 -0.00108 2.06782 A25 2.06066 -0.00068 0.00168 0.00077 0.00246 2.06312 A26 1.90901 0.00175 0.01499 0.00970 0.02461 1.93362 A27 1.95462 -0.00081 0.00253 -0.00134 0.00100 1.95562 A28 1.93371 0.00030 -0.00039 0.00371 0.00346 1.93716 A29 1.87755 0.00025 -0.00081 0.00146 0.00041 1.87796 A30 1.88324 -0.00146 -0.00952 -0.00978 -0.01936 1.86389 A31 1.90354 -0.00007 -0.00713 -0.00418 -0.01144 1.89210 A32 1.96243 0.00204 0.00127 0.00544 0.00658 1.96902 A33 2.16360 -0.00279 -0.00332 -0.00747 -0.01090 2.15270 A34 2.15535 0.00079 0.00100 0.00246 0.00334 2.15869 A35 1.86419 0.00059 -0.00222 -0.00165 -0.00386 1.86033 D1 3.14140 0.00000 -0.00049 0.00074 0.00025 -3.14153 D2 -0.00074 -0.00001 -0.00007 -0.00021 -0.00028 -0.00102 D3 -1.04375 0.00001 -0.00034 0.00086 0.00052 -1.04323 D4 2.09729 -0.00001 0.00008 -0.00009 -0.00002 2.09728 D5 1.04331 0.00002 -0.00067 0.00081 0.00013 1.04344 D6 -2.09884 0.00000 -0.00025 -0.00014 -0.00040 -2.09923 D7 -3.14040 -0.00006 0.00161 -0.00252 -0.00091 -3.14131 D8 -0.00080 0.00001 -0.00009 0.00002 -0.00007 -0.00087 D9 0.00172 -0.00004 0.00121 -0.00161 -0.00040 0.00132 D10 3.14132 0.00002 -0.00049 0.00093 0.00044 -3.14142 D11 -3.14091 0.00001 -0.00021 0.00066 0.00045 -3.14046 D12 -0.00115 -0.00001 -0.00014 -0.00038 -0.00053 -0.00167 D13 0.00015 -0.00000 0.00020 -0.00026 -0.00006 0.00009 D14 3.13991 -0.00003 0.00026 -0.00130 -0.00104 3.13887 D15 -0.00115 0.00008 -0.00180 0.00328 0.00148 0.00034 D16 3.13936 0.00002 -0.00102 0.00050 -0.00052 3.13884 D17 -3.14076 0.00002 -0.00011 0.00076 0.00065 -3.14011 D18 -0.00025 -0.00004 0.00067 -0.00202 -0.00136 -0.00161 D19 -0.00133 -0.00007 0.00095 -0.00303 -0.00208 -0.00341 D20 -3.13939 -0.00017 0.00437 -0.00764 -0.00327 3.14052 D21 3.14132 -0.00001 0.00019 -0.00033 -0.00013 3.14119 D22 0.00326 -0.00011 0.00362 -0.00494 -0.00132 0.00194 D23 0.00314 0.00003 0.00042 0.00120 0.00162 0.00475 D24 -3.13610 0.00010 -0.00065 0.00472 0.00407 -3.13203 D25 3.14085 0.00014 -0.00335 0.00626 0.00292 -3.13942 D26 0.00161 0.00022 -0.00441 0.00979 0.00537 0.00698 D27 3.10971 0.00080 -0.06272 0.13745 0.07473 -3.09875 D28 -0.02814 0.00069 -0.05909 0.13256 0.07347 0.04533 D29 -0.00258 0.00001 -0.00100 0.00045 -0.00056 -0.00314 D30 3.14083 0.00003 -0.00107 0.00148 0.00041 3.14123 D31 3.13672 -0.00006 0.00004 -0.00299 -0.00295 3.13377 D32 -0.00306 -0.00004 -0.00002 -0.00196 -0.00198 -0.00504 D33 3.06373 -0.00006 -0.06817 0.07031 0.00211 3.06584 D34 -1.13972 0.00090 -0.05791 0.07768 0.01987 -1.11985 D35 0.98987 0.00046 -0.06559 0.07400 0.00833 0.99820 D36 -0.74593 0.00062 0.13735 0.10997 0.24747 -0.49846 D37 2.45824 -0.00023 0.15994 0.10240 0.26243 2.72067 D38 -2.87273 0.00042 0.12605 0.10497 0.23105 -2.64168 D39 0.33143 -0.00044 0.14864 0.09740 0.24602 0.57745 D40 1.35898 0.00113 0.13999 0.11425 0.25413 1.61312 D41 -1.72004 0.00028 0.16258 0.10668 0.26910 -1.45094 D42 -3.06903 -0.00128 0.07764 -0.16839 -0.09068 3.12348 D43 0.01034 -0.00058 0.05506 -0.16128 -0.10629 -0.09596 Item Value Threshold Converged? Maximum Force 0.005539 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.537578 0.001800 NO RMS Displacement 0.117334 0.001200 NO Predicted change in Energy=-4.551999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038517 -0.026939 0.132916 2 6 0 -0.022288 -0.015516 1.637835 3 6 0 1.149873 -0.077492 2.405660 4 6 0 1.112110 -0.068355 3.787566 5 6 0 -0.114259 0.003543 4.454708 6 6 0 -1.291150 0.069669 3.717016 7 6 0 -1.230008 0.057453 2.320831 8 1 0 -2.158481 0.109421 1.761859 9 1 0 -2.257097 0.135038 4.198620 10 8 0 -0.042843 0.005184 5.822376 11 6 0 -1.247957 0.022879 6.552179 12 6 0 -0.977964 -0.085078 8.038137 13 8 0 0.143189 -0.750808 8.312565 14 1 0 0.235423 -0.751293 9.275324 15 8 0 -1.736497 0.312507 8.875719 16 1 0 -1.815033 0.941778 6.385353 17 1 0 -1.884019 -0.831142 6.282306 18 1 0 2.020023 -0.118943 4.376061 19 1 0 2.112126 -0.135190 1.906920 20 1 0 -0.959315 0.027023 -0.305750 21 1 0 0.615409 0.819415 -0.251812 22 1 0 0.516266 -0.936903 -0.242407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506191 0.000000 3 C 2.530422 1.402625 0.000000 4 C 3.809303 2.431253 1.382452 0.000000 5 C 4.324599 2.818438 2.408981 1.397937 0.000000 6 C 3.824019 2.437265 2.774870 2.408254 1.390552 7 C 2.530465 1.389387 2.385212 2.766343 2.408575 8 H 2.738403 2.143434 3.375591 3.851215 3.382527 9 H 4.671834 3.402155 3.855816 3.400278 2.162088 10 O 5.690133 4.184643 3.619856 2.340893 1.369532 11 C 6.547094 5.065028 4.790958 3.636114 2.384330 12 C 7.970517 6.471632 6.021008 4.736670 3.687113 13 O 8.212284 6.717146 6.029783 4.677624 3.939338 14 H 9.173172 7.677175 6.962938 5.599149 4.891870 15 O 8.927626 7.445339 7.095413 5.843708 4.719370 16 H 6.592953 5.164230 5.066314 4.041910 2.738669 17 H 6.492911 5.069753 4.980047 3.972702 2.677474 18 H 4.683921 3.417545 2.154382 1.083140 2.139240 19 H 2.731055 2.154634 1.085358 2.131038 3.386334 20 H 1.091333 2.158090 3.436763 4.588587 4.834939 21 H 1.094136 2.162067 2.855215 4.165504 4.832121 22 H 1.094142 2.162014 2.855224 4.165344 4.831655 6 7 8 9 10 6 C 0.000000 7 C 1.397576 0.000000 8 H 2.139271 1.084994 0.000000 9 H 1.081327 2.141733 2.438890 0.000000 10 O 2.448463 3.697690 4.579802 2.748884 0.000000 11 C 2.835878 4.231527 4.876854 2.563236 1.408979 12 C 4.335219 5.724634 6.389297 4.052965 2.406698 13 O 4.883604 6.199986 6.996386 4.844650 2.609056 14 H 5.822301 7.153078 7.932449 5.724609 3.545777 15 O 5.183582 6.579372 7.129258 4.709328 3.505112 16 H 2.855705 4.200550 4.710358 2.372351 2.082020 17 H 2.782745 4.112251 4.625411 2.326894 2.073862 18 H 3.381388 3.849388 4.934177 4.288327 2.522430 19 H 3.860142 3.373172 4.280065 4.941155 4.471509 20 H 4.036654 2.640668 2.391609 4.688844 6.196316 21 H 4.466394 3.256477 3.500489 5.340974 6.163767 22 H 4.467323 3.257056 3.502306 5.344467 6.162932 11 12 13 14 15 11 C 0.000000 12 C 1.514141 0.000000 13 O 2.373360 1.332475 0.000000 14 H 3.196134 1.856550 0.967167 0.000000 15 O 2.391944 1.197911 2.231816 2.275922 0.000000 16 H 1.092604 2.118211 3.227015 3.927186 2.569839 17 H 1.098525 2.111988 2.870188 3.668319 2.838219 18 H 3.928778 4.732850 4.406565 5.252374 5.877458 19 H 5.735291 6.866075 6.729634 7.628562 7.973486 20 H 6.864002 8.344661 8.723296 9.686596 9.218725 21 H 7.099358 8.490006 8.719928 9.663220 9.439292 22 H 7.085200 8.457289 8.565125 9.523682 9.475030 16 17 18 19 20 16 H 0.000000 17 H 1.777252 0.000000 18 H 4.457583 4.402561 0.000000 19 H 6.052999 5.966366 2.470912 0.000000 20 H 6.807341 6.707757 5.551317 3.788928 0.000000 21 H 7.069228 7.187918 4.926527 2.794916 1.763675 22 H 7.272662 6.953016 4.925505 2.794480 1.763663 21 22 21 H 0.000000 22 H 1.759139 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.603320 -0.218940 0.088805 2 6 0 3.104744 -0.080728 0.027353 3 6 0 2.504273 1.176569 -0.133885 4 6 0 1.130651 1.321365 -0.191936 5 6 0 0.302704 0.199703 -0.088954 6 6 0 0.872754 -1.058915 0.067763 7 6 0 2.263676 -1.182249 0.125596 8 1 0 2.690610 -2.172113 0.248512 9 1 0 0.264221 -1.949668 0.142016 10 8 0 -1.041948 0.450526 -0.156897 11 6 0 -1.929973 -0.632989 -0.006464 12 6 0 -3.366398 -0.154137 -0.003567 13 8 0 -3.495713 1.088990 0.458389 14 1 0 -4.436533 1.306822 0.405318 15 8 0 -4.293218 -0.850684 -0.304928 16 1 0 -1.826710 -1.362939 -0.812871 17 1 0 -1.764908 -1.147182 0.950153 18 1 0 0.671678 2.294828 -0.314029 19 1 0 3.129402 2.060158 -0.214411 20 1 0 4.901613 -1.260947 0.216288 21 1 0 5.078287 0.151942 -0.824424 22 1 0 5.024865 0.350368 0.922672 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5460561 0.3746114 0.3433673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 655.2461683962 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 2.03D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 9.40D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999923 0.012420 -0.000203 0.000536 Ang= 1.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.836393138 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0038 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 0.000093387 -0.000031750 -0.001546039 2 6 0.000721854 -0.000051258 0.001659239 3 6 -0.000418356 0.000083331 -0.000951477 4 6 -0.000285022 -0.000059991 0.000815829 5 6 0.000295232 0.000008879 -0.002160117 6 6 -0.000172633 -0.000005382 -0.000298343 7 6 -0.000222639 0.000114981 0.000353446 8 1 0.000265447 -0.000015062 0.000044869 9 1 0.000028864 -0.000072535 0.000238981 10 8 0.000160032 0.000117982 0.001322250 11 6 -0.001109286 0.001022243 -0.001274722 12 6 -0.000600247 -0.004720802 -0.009338402 13 8 0.009535770 -0.001687282 0.000562962 14 1 0.000391073 -0.001796321 0.003710220 15 8 -0.007339032 0.006360166 0.006472162 16 1 -0.000390191 0.000289900 -0.000184364 17 1 -0.000541619 0.000415251 -0.000081823 18 1 -0.000037304 0.000003135 -0.000233911 19 1 -0.000215987 0.000012727 0.000102614 20 1 0.000068434 0.000000679 0.000207603 21 1 -0.000118046 -0.000078903 0.000293337 22 1 -0.000109731 0.000090012 0.000285686 ------------------------------------------------------------------- Cartesian Forces: Max 0.009535770 RMS 0.002389385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011283351 RMS 0.001789706 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.31D-04 DEPred=-4.55D-04 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 1.3404D+00 1.9299D+00 Trust test= 5.08D-01 RLast= 6.43D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00237 0.00368 0.00444 0.01126 Eigenvalues --- 0.01421 0.01571 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01896 0.04719 Eigenvalues --- 0.06021 0.06829 0.06842 0.07016 0.10841 Eigenvalues --- 0.13984 0.15151 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16025 0.16639 0.19708 Eigenvalues --- 0.21952 0.22682 0.23195 0.24457 0.24987 Eigenvalues --- 0.25050 0.25325 0.26952 0.28159 0.28796 Eigenvalues --- 0.32070 0.33980 0.34766 0.34801 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34863 Eigenvalues --- 0.35125 0.38114 0.38364 0.39302 0.41065 Eigenvalues --- 0.41764 0.41797 0.46066 0.48879 0.96308 RFO step: Lambda=-6.14335324D-04 EMin= 7.93109906D-04 Quartic linear search produced a step of -0.28531. Iteration 1 RMS(Cart)= 0.06555631 RMS(Int)= 0.00279632 Iteration 2 RMS(Cart)= 0.00326497 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00001709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84629 0.00076 0.00057 0.00099 0.00156 2.84785 R2 2.06232 -0.00015 -0.00010 -0.00019 -0.00028 2.06204 R3 2.06762 -0.00023 -0.00015 -0.00023 -0.00038 2.06724 R4 2.06763 -0.00022 -0.00014 -0.00026 -0.00040 2.06723 R5 2.65058 -0.00087 -0.00054 -0.00126 -0.00179 2.64879 R6 2.62556 -0.00008 0.00018 -0.00093 -0.00075 2.62481 R7 2.61245 0.00019 0.00035 -0.00037 -0.00001 2.61244 R8 2.05103 -0.00024 -0.00009 -0.00045 -0.00054 2.05049 R9 2.64172 -0.00048 -0.00024 -0.00145 -0.00169 2.64003 R10 2.04684 -0.00016 -0.00010 -0.00024 -0.00034 2.04650 R11 2.62776 -0.00026 0.00010 -0.00030 -0.00020 2.62756 R12 2.58804 0.00119 0.00119 0.00218 0.00336 2.59140 R13 2.64104 -0.00064 -0.00034 -0.00084 -0.00118 2.63986 R14 2.04341 0.00008 -0.00000 -0.00045 -0.00045 2.04296 R15 2.05034 -0.00025 -0.00010 -0.00043 -0.00054 2.04981 R16 2.66259 -0.00003 0.00208 -0.00332 -0.00124 2.66135 R17 2.86131 0.00187 0.00146 -0.00047 0.00099 2.86230 R18 2.06472 0.00047 -0.00034 0.00131 0.00097 2.06569 R19 2.07591 0.00001 -0.00037 0.00022 -0.00015 2.07576 R20 2.51801 0.01097 0.00433 0.01027 0.01460 2.53261 R21 2.26372 0.01128 0.00137 0.00547 0.00684 2.27057 R22 1.82768 0.00373 0.00110 0.00219 0.00329 1.83097 A1 1.94371 -0.00014 -0.00025 -0.00029 -0.00054 1.94317 A2 1.94631 -0.00023 -0.00035 -0.00039 -0.00075 1.94556 A3 1.94623 -0.00023 -0.00031 -0.00054 -0.00085 1.94538 A4 1.87811 0.00019 0.00026 0.00037 0.00063 1.87874 A5 1.87808 0.00019 0.00027 0.00036 0.00063 1.87872 A6 1.86762 0.00027 0.00044 0.00058 0.00102 1.86864 A7 2.10934 -0.00006 0.00007 -0.00023 -0.00016 2.10918 A8 2.12546 -0.00026 -0.00032 -0.00018 -0.00049 2.12496 A9 2.04839 0.00032 0.00025 0.00040 0.00065 2.04904 A10 2.12244 -0.00012 -0.00007 0.00010 0.00003 2.12247 A11 2.08484 0.00005 0.00017 -0.00026 -0.00009 2.08475 A12 2.07591 0.00007 -0.00010 0.00016 0.00006 2.07597 A13 2.09595 -0.00030 -0.00022 -0.00053 -0.00075 2.09520 A14 2.11753 -0.00003 -0.00027 -0.00002 -0.00029 2.11724 A15 2.06969 0.00033 0.00050 0.00054 0.00104 2.07074 A16 2.08489 0.00039 0.00028 0.00057 0.00085 2.08574 A17 2.01629 0.00055 0.00038 -0.00154 -0.00116 2.01513 A18 2.18200 -0.00094 -0.00066 0.00097 0.00031 2.18231 A19 2.08579 -0.00019 -0.00013 -0.00028 -0.00041 2.08539 A20 2.12074 -0.00014 -0.00030 0.00042 0.00013 2.12087 A21 2.07664 0.00033 0.00043 -0.00016 0.00027 2.07691 A22 2.12890 -0.00009 -0.00010 -0.00028 -0.00037 2.12853 A23 2.08646 -0.00005 -0.00021 -0.00010 -0.00031 2.08615 A24 2.06782 0.00015 0.00031 0.00038 0.00069 2.06851 A25 2.06312 -0.00159 -0.00070 -0.00047 -0.00117 2.06195 A26 1.93362 0.00089 -0.00702 0.01301 0.00600 1.93962 A27 1.95562 -0.00029 -0.00029 -0.00187 -0.00212 1.95350 A28 1.93716 -0.00002 -0.00099 0.00475 0.00373 1.94089 A29 1.87796 -0.00029 -0.00012 -0.00193 -0.00201 1.87595 A30 1.86389 0.00001 0.00552 -0.00732 -0.00180 1.86209 A31 1.89210 -0.00031 0.00326 -0.00745 -0.00417 1.88793 A32 1.96902 0.00389 -0.00188 0.01254 0.01062 1.97964 A33 2.15270 -0.00418 0.00311 -0.01457 -0.01150 2.14120 A34 2.15869 0.00040 -0.00095 0.00299 0.00201 2.16070 A35 1.86033 0.00176 0.00110 -0.00065 0.00045 1.86078 D1 -3.14153 0.00000 -0.00007 0.00081 0.00074 -3.14079 D2 -0.00102 0.00001 0.00008 0.00019 0.00027 -0.00075 D3 -1.04323 -0.00001 -0.00015 0.00081 0.00066 -1.04257 D4 2.09728 -0.00001 0.00000 0.00019 0.00019 2.09747 D5 1.04344 0.00001 -0.00004 0.00092 0.00088 1.04432 D6 -2.09923 0.00002 0.00011 0.00030 0.00041 -2.09883 D7 -3.14131 0.00001 0.00026 -0.00137 -0.00111 3.14077 D8 -0.00087 0.00001 0.00002 0.00020 0.00022 -0.00065 D9 0.00132 0.00001 0.00012 -0.00077 -0.00065 0.00066 D10 -3.14142 0.00000 -0.00012 0.00080 0.00067 -3.14075 D11 -3.14046 -0.00002 -0.00013 -0.00015 -0.00028 -3.14074 D12 -0.00167 0.00000 0.00015 -0.00032 -0.00017 -0.00184 D13 0.00009 -0.00002 0.00002 -0.00075 -0.00073 -0.00064 D14 3.13887 0.00001 0.00030 -0.00092 -0.00062 3.13825 D15 0.00034 -0.00002 -0.00042 0.00204 0.00162 0.00196 D16 3.13884 0.00001 0.00015 0.00063 0.00078 3.13961 D17 -3.14011 -0.00001 -0.00018 0.00049 0.00030 -3.13981 D18 -0.00161 0.00002 0.00039 -0.00093 -0.00054 -0.00215 D19 -0.00341 0.00003 0.00059 -0.00178 -0.00119 -0.00460 D20 3.14052 0.00006 0.00093 -0.00356 -0.00262 3.13790 D21 3.14119 -0.00000 0.00004 -0.00040 -0.00037 3.14082 D22 0.00194 0.00003 0.00038 -0.00218 -0.00180 0.00014 D23 0.00475 -0.00003 -0.00046 0.00030 -0.00016 0.00459 D24 -3.13203 -0.00003 -0.00116 0.00313 0.00197 -3.13006 D25 -3.13942 -0.00006 -0.00083 0.00225 0.00142 -3.13800 D26 0.00698 -0.00006 -0.00153 0.00508 0.00355 0.01053 D27 -3.09875 -0.00006 -0.02132 0.08711 0.06579 -3.03296 D28 0.04533 -0.00003 -0.02096 0.08522 0.06426 0.10959 D29 -0.00314 0.00003 0.00016 0.00098 0.00114 -0.00199 D30 3.14123 0.00001 -0.00012 0.00115 0.00104 -3.14092 D31 3.13377 0.00003 0.00084 -0.00177 -0.00093 3.13284 D32 -0.00504 0.00001 0.00057 -0.00161 -0.00104 -0.00608 D33 3.06584 0.00025 -0.00060 0.05567 0.05508 3.12093 D34 -1.11985 0.00030 -0.00567 0.06092 0.05523 -1.06462 D35 0.99820 -0.00032 -0.00238 0.05341 0.05104 1.04924 D36 -0.49846 0.00078 -0.07060 0.13384 0.06318 -0.43528 D37 2.72067 -0.00090 -0.07487 0.12013 0.04525 2.76592 D38 -2.64168 0.00078 -0.06592 0.12933 0.06339 -2.57829 D39 0.57745 -0.00091 -0.07019 0.11562 0.04546 0.62291 D40 1.61312 0.00128 -0.07251 0.14260 0.07009 1.68321 D41 -1.45094 -0.00041 -0.07678 0.12889 0.05217 -1.39877 D42 3.12348 0.00060 0.02587 0.06590 0.09170 -3.06801 D43 -0.09596 0.00205 0.03033 0.07876 0.10917 0.01321 Item Value Threshold Converged? Maximum Force 0.011283 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.291062 0.001800 NO RMS Displacement 0.065308 0.001200 NO Predicted change in Energy=-3.910790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037088 -0.010388 0.129372 2 6 0 -0.023371 -0.006557 1.635172 3 6 0 1.145710 -0.108717 2.401664 4 6 0 1.108616 -0.105824 3.783608 5 6 0 -0.114658 -0.001668 4.450307 6 6 0 -1.289177 0.104191 3.713668 7 6 0 -1.228270 0.099190 2.318052 8 1 0 -2.154003 0.183266 1.758993 9 1 0 -2.252288 0.197045 4.195900 10 8 0 -0.042472 -0.012680 5.819674 11 6 0 -1.247338 -0.045485 6.548096 12 6 0 -0.983192 -0.082658 8.039086 13 8 0 0.213328 -0.596784 8.355542 14 1 0 0.250835 -0.636251 9.322921 15 8 0 -1.800429 0.257738 8.851448 16 1 0 -1.870115 0.829994 6.346620 17 1 0 -1.831951 -0.944118 6.308792 18 1 0 2.014779 -0.186844 4.371068 19 1 0 2.105418 -0.192134 1.902279 20 1 0 -0.958689 0.077240 -0.308159 21 1 0 0.639901 0.820224 -0.249301 22 1 0 0.486301 -0.932530 -0.250820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507018 0.000000 3 C 2.530222 1.401677 0.000000 4 C 3.809294 2.430438 1.382445 0.000000 5 C 4.323608 2.816619 2.407681 1.397046 0.000000 6 C 3.823518 2.436120 2.774052 2.407989 1.390445 7 C 2.530506 1.388988 2.384533 2.766030 2.407658 8 H 2.737526 2.142651 3.374372 3.850626 3.381760 9 H 4.671287 3.401008 3.854759 3.399617 2.161868 10 O 5.690859 4.184550 3.619916 2.340779 1.371312 11 C 6.546067 5.063243 4.787857 3.632706 2.384450 12 C 7.975574 6.475891 6.026063 4.741866 3.693270 13 O 8.248928 6.750391 6.046174 4.684567 3.963912 14 H 9.217306 7.718367 6.998778 5.630375 4.927336 15 O 8.917566 7.436561 7.100264 5.854719 4.720080 16 H 6.557274 5.129135 5.053618 4.039508 2.714644 17 H 6.523067 5.098305 4.982972 3.965631 2.700236 18 H 4.683416 3.416385 2.154051 1.082960 2.138941 19 H 2.730242 2.153493 1.085073 2.130836 3.384888 20 H 1.091184 2.158327 3.436017 4.588008 4.833385 21 H 1.093934 2.162113 2.854187 4.164326 4.830236 22 H 1.093930 2.161979 2.854673 4.165012 4.829933 6 7 8 9 10 6 C 0.000000 7 C 1.396954 0.000000 8 H 2.138909 1.084710 0.000000 9 H 1.081088 2.141145 2.438927 0.000000 10 O 2.450141 3.698647 4.581057 2.750256 0.000000 11 C 2.838685 4.232560 4.879536 2.569352 1.408323 12 C 4.340251 5.729168 6.393831 4.056959 2.411564 13 O 4.929085 6.246109 7.051751 4.900209 2.614812 14 H 5.863753 7.197000 7.979214 5.765965 3.570379 15 O 5.165437 6.560318 7.101653 4.677819 3.514995 16 H 2.792259 4.144321 4.641677 2.274264 2.080396 17 H 2.851004 4.168804 4.698445 2.437878 2.075825 18 H 3.381272 3.848903 4.933422 4.287880 2.522117 19 H 3.859044 3.372123 4.278332 4.939814 4.471199 20 H 4.035473 2.640102 2.390217 4.687675 6.196602 21 H 4.465330 3.255957 3.499266 5.339749 6.163750 22 H 4.465902 3.256271 3.500794 5.343138 6.162517 11 12 13 14 15 11 C 0.000000 12 C 1.514664 0.000000 13 O 2.388376 1.340198 0.000000 14 H 3.208299 1.864811 0.968909 0.000000 15 O 2.388156 1.201532 2.243067 2.286742 0.000000 16 H 1.093118 2.117548 3.226795 3.937851 2.570311 17 H 1.098445 2.111024 2.914274 3.676650 2.812571 18 H 3.924390 4.738464 4.391960 5.275823 5.901464 19 H 5.731151 6.871092 6.737088 7.661765 7.984296 20 H 6.863425 8.348812 8.768560 9.732919 9.199973 21 H 7.107441 8.493938 8.731163 9.690207 9.439027 22 H 7.072313 8.461928 8.617233 9.581218 9.460294 16 17 18 19 20 16 H 0.000000 17 H 1.774926 0.000000 18 H 4.475396 4.373279 0.000000 19 H 6.049940 5.956989 2.470458 0.000000 20 H 6.758951 6.752022 5.550352 3.787789 0.000000 21 H 7.057368 7.227139 4.924660 2.793188 1.763797 22 H 7.223946 6.957222 4.924849 2.793843 1.763780 21 22 21 H 0.000000 22 H 1.759471 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.606738 -0.220773 0.071683 2 6 0 3.107088 -0.081244 0.019885 3 6 0 2.506045 1.180139 -0.091284 4 6 0 1.132249 1.326283 -0.141082 5 6 0 0.306383 0.201242 -0.078110 6 6 0 0.877175 -1.062102 0.029119 7 6 0 2.267734 -1.186423 0.077797 8 1 0 2.696291 -2.179417 0.160857 9 1 0 0.269401 -1.955255 0.069618 10 8 0 -1.040245 0.454843 -0.130786 11 6 0 -1.927008 -0.622102 0.062129 12 6 0 -3.368291 -0.160443 0.000625 13 8 0 -3.526692 1.134154 0.308942 14 1 0 -4.480379 1.305186 0.305111 15 8 0 -4.278983 -0.906829 -0.238593 16 1 0 -1.798030 -1.398079 -0.696904 17 1 0 -1.784876 -1.081820 1.049570 18 1 0 0.672937 2.303402 -0.225184 19 1 0 3.130500 2.066184 -0.139911 20 1 0 4.905408 -1.266768 0.157549 21 1 0 5.078048 0.185850 -0.827882 22 1 0 5.029376 0.315913 0.926100 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5351275 0.3746625 0.3418210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.6465767783 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.15D-06 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.003171 0.000241 -0.000626 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.836692636 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0039 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 0.000041230 -0.000056499 -0.000931334 2 6 0.000611417 -0.000077384 0.000672929 3 6 0.000025262 0.000388852 -0.000789134 4 6 -0.000013014 0.000011981 0.000493787 5 6 0.000247563 -0.000739083 -0.000825569 6 6 -0.000171227 0.000033792 0.000073408 7 6 -0.000397360 0.000199837 0.000258362 8 1 0.000073773 -0.000032499 -0.000001272 9 1 -0.000144928 -0.000398008 0.000312355 10 8 0.000183202 -0.000269944 0.000662477 11 6 -0.000533562 0.001979466 -0.000882080 12 6 0.001097064 -0.002249190 -0.003972229 13 8 0.002255400 -0.001108659 -0.000007249 14 1 0.000687615 0.000597443 0.001938018 15 8 -0.003255494 0.001573057 0.002545197 16 1 -0.000207486 0.000087710 0.000702701 17 1 -0.000359226 0.000157472 -0.000658823 18 1 -0.000005371 -0.000063718 -0.000108750 19 1 -0.000032178 -0.000030059 0.000024490 20 1 0.000019745 0.000000764 0.000126486 21 1 -0.000070253 -0.000041776 0.000203553 22 1 -0.000052173 0.000036447 0.000162677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972229 RMS 0.000983672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004380746 RMS 0.000742662 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.99D-04 DEPred=-3.91D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.2542D+00 7.2193D-01 Trust test= 7.66D-01 RLast= 2.41D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00237 0.00365 0.00912 0.01126 Eigenvalues --- 0.01526 0.01760 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01823 0.01875 0.04085 Eigenvalues --- 0.05996 0.06837 0.06851 0.06982 0.10875 Eigenvalues --- 0.14022 0.15018 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16029 0.16582 0.19416 Eigenvalues --- 0.21621 0.22101 0.22996 0.23774 0.24927 Eigenvalues --- 0.25008 0.25439 0.26918 0.28197 0.28798 Eigenvalues --- 0.31914 0.32094 0.34707 0.34772 0.34805 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34827 Eigenvalues --- 0.34932 0.36335 0.38186 0.39289 0.40438 Eigenvalues --- 0.41078 0.41786 0.41923 0.48879 0.77518 RFO step: Lambda=-6.54873357D-04 EMin= 8.38922027D-04 Quartic linear search produced a step of -0.16654. Iteration 1 RMS(Cart)= 0.06339762 RMS(Int)= 0.00230689 Iteration 2 RMS(Cart)= 0.00342523 RMS(Int)= 0.00002646 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00002619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84785 0.00044 -0.00026 0.00385 0.00359 2.85144 R2 2.06204 -0.00007 0.00005 -0.00057 -0.00052 2.06151 R3 2.06724 -0.00014 0.00006 -0.00090 -0.00084 2.06640 R4 2.06723 -0.00011 0.00007 -0.00085 -0.00078 2.06645 R5 2.64879 -0.00025 0.00030 -0.00296 -0.00266 2.64613 R6 2.62481 0.00044 0.00013 0.00023 0.00035 2.62516 R7 2.61244 0.00046 0.00000 0.00167 0.00167 2.61412 R8 2.05049 -0.00004 0.00009 -0.00069 -0.00060 2.04989 R9 2.64003 0.00007 0.00028 -0.00194 -0.00165 2.63838 R10 2.04650 -0.00006 0.00006 -0.00055 -0.00049 2.04601 R11 2.62756 -0.00017 0.00003 0.00062 0.00066 2.62822 R12 2.59140 0.00031 -0.00056 0.00917 0.00861 2.60002 R13 2.63986 -0.00018 0.00020 -0.00155 -0.00136 2.63850 R14 2.04296 0.00023 0.00008 -0.00045 -0.00038 2.04258 R15 2.04981 -0.00006 0.00009 -0.00075 -0.00066 2.04914 R16 2.66135 0.00007 0.00021 0.00170 0.00191 2.66325 R17 2.86230 0.00066 -0.00016 0.00262 0.00245 2.86475 R18 2.06569 0.00006 -0.00016 0.00093 0.00076 2.06646 R19 2.07576 0.00021 0.00003 -0.00036 -0.00034 2.07542 R20 2.53261 0.00328 -0.00243 0.02319 0.02075 2.55336 R21 2.27057 0.00438 -0.00114 0.01089 0.00975 2.28032 R22 1.83097 0.00194 -0.00055 0.00701 0.00647 1.83744 A1 1.94317 -0.00009 0.00009 -0.00158 -0.00149 1.94168 A2 1.94556 -0.00018 0.00012 -0.00228 -0.00216 1.94340 A3 1.94538 -0.00012 0.00014 -0.00206 -0.00192 1.94346 A4 1.87874 0.00013 -0.00010 0.00176 0.00166 1.88039 A5 1.87872 0.00012 -0.00011 0.00180 0.00169 1.88041 A6 1.86864 0.00017 -0.00017 0.00277 0.00259 1.87124 A7 2.10918 -0.00003 0.00003 -0.00032 -0.00029 2.10889 A8 2.12496 -0.00018 0.00008 -0.00155 -0.00146 2.12350 A9 2.04904 0.00021 -0.00011 0.00187 0.00176 2.05079 A10 2.12247 -0.00020 -0.00000 -0.00065 -0.00066 2.12181 A11 2.08475 0.00011 0.00002 0.00027 0.00028 2.08503 A12 2.07597 0.00009 -0.00001 0.00038 0.00037 2.07634 A13 2.09520 -0.00017 0.00012 -0.00114 -0.00101 2.09419 A14 2.11724 -0.00001 0.00005 -0.00114 -0.00109 2.11615 A15 2.07074 0.00018 -0.00017 0.00229 0.00211 2.07285 A16 2.08574 0.00035 -0.00014 0.00161 0.00147 2.08721 A17 2.01513 0.00080 0.00019 0.00018 0.00037 2.01549 A18 2.18231 -0.00115 -0.00005 -0.00180 -0.00186 2.18046 A19 2.08539 -0.00015 0.00007 -0.00077 -0.00070 2.08469 A20 2.12087 -0.00016 -0.00002 -0.00054 -0.00056 2.12031 A21 2.07691 0.00031 -0.00004 0.00132 0.00127 2.07819 A22 2.12853 -0.00004 0.00006 -0.00091 -0.00085 2.12768 A23 2.08615 -0.00002 0.00005 -0.00076 -0.00071 2.08544 A24 2.06851 0.00006 -0.00011 0.00168 0.00156 2.07007 A25 2.06195 -0.00148 0.00019 -0.00211 -0.00191 2.06004 A26 1.93962 0.00028 -0.00100 0.00326 0.00226 1.94187 A27 1.95350 0.00055 0.00035 0.00075 0.00110 1.95460 A28 1.94089 -0.00046 -0.00062 0.00178 0.00115 1.94204 A29 1.87595 -0.00068 0.00033 -0.00686 -0.00652 1.86943 A30 1.86209 0.00045 0.00030 0.00500 0.00529 1.86738 A31 1.88793 -0.00015 0.00069 -0.00418 -0.00347 1.88445 A32 1.97964 0.00216 -0.00177 0.01843 0.01653 1.99617 A33 2.14120 -0.00167 0.00191 -0.01542 -0.01364 2.12756 A34 2.16070 -0.00044 -0.00033 -0.00119 -0.00165 2.15905 A35 1.86078 0.00055 -0.00008 0.00178 0.00170 1.86248 D1 -3.14079 -0.00001 -0.00012 0.00032 0.00020 -3.14060 D2 -0.00075 0.00002 -0.00004 0.00143 0.00138 0.00063 D3 -1.04257 -0.00002 -0.00011 -0.00007 -0.00018 -1.04275 D4 2.09747 0.00000 -0.00003 0.00104 0.00100 2.09847 D5 1.04432 -0.00001 -0.00015 0.00051 0.00036 1.04469 D6 -2.09883 0.00002 -0.00007 0.00162 0.00155 -2.09728 D7 3.14077 0.00008 0.00018 0.00238 0.00257 -3.13985 D8 -0.00065 -0.00000 -0.00004 0.00059 0.00055 -0.00009 D9 0.00066 0.00005 0.00011 0.00133 0.00144 0.00210 D10 -3.14075 -0.00003 -0.00011 -0.00047 -0.00058 -3.14133 D11 -3.14074 -0.00002 0.00005 -0.00145 -0.00140 3.14105 D12 -0.00184 0.00002 0.00003 0.00054 0.00056 -0.00128 D13 -0.00064 0.00001 0.00012 -0.00038 -0.00026 -0.00090 D14 3.13825 0.00005 0.00010 0.00160 0.00171 3.13996 D15 0.00196 -0.00012 -0.00027 -0.00291 -0.00318 -0.00122 D16 3.13961 -0.00001 -0.00013 0.00083 0.00070 3.14032 D17 -3.13981 -0.00004 -0.00005 -0.00112 -0.00117 -3.14098 D18 -0.00215 0.00007 0.00009 0.00262 0.00271 0.00055 D19 -0.00460 0.00012 0.00020 0.00349 0.00368 -0.00092 D20 3.13790 0.00026 0.00044 0.00896 0.00940 -3.13589 D21 3.14082 0.00002 0.00006 -0.00015 -0.00009 3.14073 D22 0.00014 0.00016 0.00030 0.00533 0.00563 0.00576 D23 0.00459 -0.00006 0.00003 -0.00254 -0.00252 0.00207 D24 -3.13006 -0.00019 -0.00033 -0.00572 -0.00605 -3.13611 D25 -3.13800 -0.00022 -0.00024 -0.00858 -0.00881 3.13637 D26 0.01053 -0.00034 -0.00059 -0.01175 -0.01234 -0.00181 D27 -3.03296 -0.00105 -0.01096 -0.11215 -0.12310 3.12712 D28 0.10959 -0.00090 -0.01070 -0.10633 -0.11704 -0.00744 D29 -0.00199 -0.00001 -0.00019 0.00102 0.00083 -0.00116 D30 -3.14092 -0.00005 -0.00017 -0.00094 -0.00111 3.14116 D31 3.13284 0.00012 0.00016 0.00411 0.00426 3.13710 D32 -0.00608 0.00008 0.00017 0.00215 0.00232 -0.00376 D33 3.12093 -0.00029 -0.00917 -0.02540 -0.03458 3.08635 D34 -1.06462 -0.00059 -0.00920 -0.03139 -0.04059 -1.10520 D35 1.04924 -0.00073 -0.00850 -0.03498 -0.04348 1.00576 D36 -0.43528 0.00074 -0.01052 0.06723 0.05668 -0.37861 D37 2.76592 -0.00010 -0.00754 0.03431 0.02679 2.79272 D38 -2.57829 0.00033 -0.01056 0.06881 0.05823 -2.52006 D39 0.62291 -0.00050 -0.00757 0.03590 0.02835 0.65126 D40 1.68321 0.00062 -0.01167 0.07450 0.06281 1.74602 D41 -1.39877 -0.00022 -0.00869 0.04158 0.03293 -1.36584 D42 -3.06801 -0.00116 -0.01527 -0.04650 -0.06185 -3.12986 D43 0.01321 -0.00035 -0.01818 -0.01371 -0.03181 -0.01860 Item Value Threshold Converged? Maximum Force 0.004381 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.270255 0.001800 NO RMS Displacement 0.064337 0.001200 NO Predicted change in Energy=-3.585384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034186 0.001732 0.126100 2 6 0 -0.022868 -0.012584 1.633871 3 6 0 1.149703 -0.086121 2.395728 4 6 0 1.115118 -0.102289 3.778532 5 6 0 -0.109358 -0.043120 4.446700 6 6 0 -1.288765 0.032987 3.713547 7 6 0 -1.230116 0.046550 2.318609 8 1 0 -2.157939 0.105781 1.760513 9 1 0 -2.252988 0.085207 4.199204 10 8 0 -0.035304 -0.058094 5.820494 11 6 0 -1.239049 0.017515 6.549536 12 6 0 -0.986306 -0.088511 8.040516 13 8 0 0.185544 -0.676632 8.366967 14 1 0 0.227680 -0.695968 9.338192 15 8 0 -1.791368 0.296587 8.852723 16 1 0 -1.762794 0.962069 6.378362 17 1 0 -1.919941 -0.801106 6.280394 18 1 0 2.025013 -0.160441 4.362442 19 1 0 2.110116 -0.133399 1.893665 20 1 0 -0.965266 0.062919 -0.306829 21 1 0 0.609713 0.855373 -0.242397 22 1 0 0.511011 -0.902206 -0.262889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508918 0.000000 3 C 2.530475 1.400269 0.000000 4 C 3.810444 2.429532 1.383330 0.000000 5 C 4.323217 2.814324 2.406984 1.396170 0.000000 6 C 3.823735 2.435081 2.774339 2.408562 1.390794 7 C 2.531316 1.389176 2.384761 2.766523 2.406847 8 H 2.736338 2.142096 3.373546 3.850791 3.381487 9 H 4.672078 3.400578 3.854891 3.399450 2.161683 10 O 5.695132 4.186889 3.624093 2.344149 1.375870 11 C 6.548427 5.063967 4.792806 3.637982 2.387843 12 C 7.980446 6.479126 6.035410 4.751914 3.699542 13 O 8.270126 6.768972 6.077335 4.716749 3.982059 14 H 9.240501 7.738627 7.029925 5.661257 4.946362 15 O 8.920399 7.438749 7.105571 5.861243 4.728381 16 H 6.575878 5.146600 5.044077 4.021735 2.734149 17 H 6.506804 5.080436 5.002454 3.994902 2.686109 18 H 4.683618 3.414787 2.153986 1.082701 2.139253 19 H 2.729840 2.152140 1.084756 2.131598 3.384110 20 H 1.090907 2.158735 3.434985 4.587534 4.831135 21 H 1.093492 2.161918 2.852666 4.164182 4.828249 22 H 1.093516 2.161979 2.853448 4.163880 4.827331 6 7 8 9 10 6 C 0.000000 7 C 1.396236 0.000000 8 H 2.138949 1.084359 0.000000 9 H 1.080887 2.141122 2.440629 0.000000 10 O 2.453302 3.701585 4.584308 2.750862 0.000000 11 C 2.836467 4.231036 4.877180 2.560608 1.409333 12 C 4.339229 5.728692 6.391315 4.048498 2.415332 13 O 4.932694 6.253777 7.053320 4.888465 2.629807 14 H 5.870913 7.207708 7.984685 5.759613 3.584723 15 O 5.170418 6.562939 7.104239 4.681133 3.521927 16 H 2.861668 4.195655 4.713162 2.399564 2.082348 17 H 2.771786 4.109759 4.616103 2.286443 2.077361 18 H 3.382248 3.849151 4.933355 4.288156 2.526123 19 H 3.859021 3.371959 4.276824 4.939633 4.475319 20 H 4.033481 2.638814 2.387093 4.686477 6.198675 21 H 4.464306 3.255444 3.497632 5.340041 6.165154 22 H 4.463835 3.255118 3.497641 5.340876 6.165918 11 12 13 14 15 11 C 0.000000 12 C 1.515962 0.000000 13 O 2.411299 1.351181 0.000000 14 H 3.230628 1.877959 0.972331 0.000000 15 O 2.384870 1.206691 2.256390 2.301609 0.000000 16 H 1.093523 2.114097 3.230466 3.933404 2.562448 17 H 1.098267 2.116009 2.966875 3.738109 2.799702 18 H 3.933084 4.754098 4.436927 5.317451 5.910690 19 H 5.737317 6.882850 6.775154 7.699417 7.989677 20 H 6.861980 8.348745 8.781005 9.748101 9.199698 21 H 7.088743 8.487923 8.754891 9.712893 9.423302 22 H 7.093499 8.476473 8.638937 9.607475 9.477997 16 17 18 19 20 16 H 0.000000 17 H 1.772873 0.000000 18 H 4.435250 4.433018 0.000000 19 H 6.025943 5.994212 2.470391 0.000000 20 H 6.792372 6.711889 5.549212 3.786646 0.000000 21 H 7.033820 7.189567 4.923362 2.791351 1.764283 22 H 7.263053 6.980996 4.923018 2.792656 1.764311 21 22 21 H 0.000000 22 H 1.760467 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.610020 -0.229819 0.050678 2 6 0 3.108654 -0.083181 0.015617 3 6 0 2.513747 1.176475 -0.126186 4 6 0 1.139200 1.328798 -0.158141 5 6 0 0.310445 0.210505 -0.049158 6 6 0 0.876030 -1.052441 0.090081 7 6 0 2.265852 -1.182422 0.121278 8 1 0 2.692292 -2.173383 0.230728 9 1 0 0.263623 -1.939334 0.171911 10 8 0 -1.040254 0.467679 -0.099080 11 6 0 -1.926177 -0.624917 -0.011938 12 6 0 -3.369952 -0.162743 -0.004726 13 8 0 -3.542377 1.121536 0.378140 14 1 0 -4.498823 1.294770 0.353092 15 8 0 -4.278344 -0.904418 -0.289064 16 1 0 -1.812632 -1.312375 -0.854732 17 1 0 -1.766789 -1.194259 0.913608 18 1 0 0.684752 2.305480 -0.266824 19 1 0 3.141962 2.056666 -0.211659 20 1 0 4.902701 -1.274530 0.164666 21 1 0 5.068283 0.146199 -0.868197 22 1 0 5.045507 0.330848 0.882412 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5174636 0.3734271 0.3412656 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.7159592416 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.93D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 9.64D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002143 0.000025 0.000044 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.836812983 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0040 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 -0.000053351 0.000048370 0.000542714 2 6 -0.000057818 0.000071187 -0.000866881 3 6 0.000240480 -0.000305366 0.000258004 4 6 0.000182838 -0.000059539 -0.000111160 5 6 -0.000149793 0.000624077 0.002179881 6 6 0.000203225 0.000080807 0.000553768 7 6 -0.000092828 -0.000206849 0.000041890 8 1 -0.000163433 0.000026618 -0.000010165 9 1 -0.000247337 0.000117875 0.000249942 10 8 -0.000715715 -0.000327173 -0.001799777 11 6 0.001576974 -0.001140084 -0.000261631 12 6 0.001525615 0.000247627 0.004181887 13 8 -0.005158716 0.002715655 -0.000846053 14 1 -0.000709753 0.000134026 -0.001585886 15 8 0.003401098 -0.002292627 -0.002727139 16 1 0.000005906 0.000178459 -0.000054080 17 1 -0.000043546 0.000036075 0.000401324 18 1 0.000050429 0.000034728 0.000093983 19 1 0.000165144 0.000011375 -0.000007174 20 1 -0.000034239 0.000004696 -0.000067576 21 1 0.000047325 0.000029804 -0.000099550 22 1 0.000027494 -0.000029740 -0.000066322 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158716 RMS 0.001211799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006916725 RMS 0.000964385 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.20D-04 DEPred=-3.59D-04 R= 3.36D-01 Trust test= 3.36D-01 RLast= 2.31D-01 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00068 0.00237 0.00368 0.01060 0.01128 Eigenvalues --- 0.01548 0.01760 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01849 0.01936 0.04127 Eigenvalues --- 0.05977 0.06859 0.06873 0.06940 0.10878 Eigenvalues --- 0.14176 0.15047 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16025 0.16593 0.19165 Eigenvalues --- 0.21918 0.22235 0.23032 0.23886 0.24902 Eigenvalues --- 0.25008 0.25402 0.26926 0.28133 0.28791 Eigenvalues --- 0.32063 0.34517 0.34769 0.34787 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34820 0.34896 Eigenvalues --- 0.35689 0.38185 0.38828 0.39665 0.41035 Eigenvalues --- 0.41744 0.41866 0.44685 0.49385 0.84328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-3.35290518D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23323 -0.23323 Iteration 1 RMS(Cart)= 0.06059249 RMS(Int)= 0.00369808 Iteration 2 RMS(Cart)= 0.00405354 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00002087 RMS(Int)= 0.00001057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85144 -0.00031 0.00084 -0.00200 -0.00116 2.85028 R2 2.06151 0.00006 -0.00012 0.00032 0.00019 2.06171 R3 2.06640 0.00008 -0.00020 0.00046 0.00027 2.06667 R4 2.06645 0.00006 -0.00018 0.00042 0.00024 2.06669 R5 2.64613 0.00056 -0.00062 0.00207 0.00145 2.64758 R6 2.62516 0.00047 0.00008 0.00047 0.00055 2.62571 R7 2.61412 0.00005 0.00039 -0.00063 -0.00024 2.61388 R8 2.04989 0.00015 -0.00014 0.00049 0.00035 2.05024 R9 2.63838 0.00019 -0.00039 0.00156 0.00118 2.63956 R10 2.04601 0.00009 -0.00011 0.00034 0.00022 2.04623 R11 2.62822 -0.00039 0.00015 -0.00060 -0.00045 2.62777 R12 2.60002 -0.00269 0.00201 -0.00738 -0.00537 2.59464 R13 2.63850 0.00023 -0.00032 0.00109 0.00077 2.63928 R14 2.04258 0.00034 -0.00009 0.00073 0.00064 2.04322 R15 2.04914 0.00015 -0.00015 0.00050 0.00034 2.04948 R16 2.66325 -0.00098 0.00044 -0.00528 -0.00484 2.65842 R17 2.86475 -0.00117 0.00057 -0.00309 -0.00252 2.86224 R18 2.06646 0.00016 0.00018 0.00094 0.00111 2.06757 R19 2.07542 -0.00010 -0.00008 0.00062 0.00055 2.07597 R20 2.55336 -0.00692 0.00484 -0.01744 -0.01259 2.54077 R21 2.28032 -0.00484 0.00227 -0.00520 -0.00293 2.27739 R22 1.83744 -0.00162 0.00151 -0.00314 -0.00163 1.83581 A1 1.94168 0.00004 -0.00035 0.00082 0.00048 1.94216 A2 1.94340 0.00009 -0.00050 0.00115 0.00065 1.94405 A3 1.94346 0.00004 -0.00045 0.00091 0.00047 1.94393 A4 1.88039 -0.00006 0.00039 -0.00085 -0.00046 1.87993 A5 1.88041 -0.00005 0.00039 -0.00088 -0.00048 1.87992 A6 1.87124 -0.00007 0.00061 -0.00136 -0.00075 1.87049 A7 2.10889 0.00007 -0.00007 0.00009 0.00002 2.10891 A8 2.12350 0.00004 -0.00034 0.00072 0.00038 2.12388 A9 2.05079 -0.00010 0.00041 -0.00081 -0.00040 2.05040 A10 2.12181 -0.00008 -0.00015 0.00000 -0.00015 2.12165 A11 2.08503 0.00011 0.00007 0.00004 0.00011 2.08514 A12 2.07634 -0.00003 0.00009 -0.00004 0.00004 2.07639 A13 2.09419 -0.00009 -0.00024 0.00049 0.00025 2.09444 A14 2.11615 0.00010 -0.00025 0.00084 0.00058 2.11673 A15 2.07285 -0.00001 0.00049 -0.00133 -0.00084 2.07201 A16 2.08721 0.00037 0.00034 -0.00026 0.00008 2.08729 A17 2.01549 0.00037 0.00009 0.00115 0.00123 2.01672 A18 2.18046 -0.00074 -0.00043 -0.00085 -0.00129 2.17917 A19 2.08469 -0.00011 -0.00016 0.00000 -0.00016 2.08453 A20 2.12031 -0.00006 -0.00013 0.00015 0.00002 2.12033 A21 2.07819 0.00017 0.00030 -0.00015 0.00014 2.07833 A22 2.12768 0.00001 -0.00020 0.00058 0.00038 2.12806 A23 2.08544 0.00007 -0.00017 0.00056 0.00039 2.08583 A24 2.07007 -0.00008 0.00036 -0.00114 -0.00078 2.06930 A25 2.06004 -0.00125 -0.00045 -0.00146 -0.00191 2.05813 A26 1.94187 0.00017 0.00053 0.01133 0.01184 1.95371 A27 1.95460 0.00002 0.00026 0.00124 0.00148 1.95608 A28 1.94204 0.00011 0.00027 0.00173 0.00201 1.94405 A29 1.86943 -0.00008 -0.00152 -0.00013 -0.00169 1.86774 A30 1.86738 -0.00033 0.00123 -0.00978 -0.00856 1.85881 A31 1.88445 0.00008 -0.00081 -0.00536 -0.00620 1.87825 A32 1.99617 -0.00112 0.00385 0.00017 0.00399 2.00015 A33 2.12756 0.00136 -0.00318 -0.00129 -0.00451 2.12306 A34 2.15905 -0.00025 -0.00039 0.00073 0.00031 2.15935 A35 1.86248 -0.00113 0.00040 -0.00335 -0.00295 1.85953 D1 -3.14060 -0.00000 0.00005 0.00084 0.00089 -3.13971 D2 0.00063 -0.00000 0.00032 0.00100 0.00132 0.00194 D3 -1.04275 0.00001 -0.00004 0.00111 0.00107 -1.04168 D4 2.09847 0.00001 0.00023 0.00126 0.00150 2.09997 D5 1.04469 0.00000 0.00009 0.00078 0.00086 1.04555 D6 -2.09728 0.00000 0.00036 0.00093 0.00129 -2.09598 D7 -3.13985 -0.00006 0.00060 -0.00155 -0.00095 -3.14080 D8 -0.00009 -0.00000 0.00013 -0.00012 0.00001 -0.00009 D9 0.00210 -0.00006 0.00033 -0.00170 -0.00136 0.00074 D10 -3.14133 -0.00000 -0.00014 -0.00027 -0.00041 3.14145 D11 3.14105 0.00003 -0.00033 0.00102 0.00069 -3.14144 D12 -0.00128 0.00000 0.00013 -0.00003 0.00010 -0.00118 D13 -0.00090 0.00003 -0.00006 0.00117 0.00111 0.00020 D14 3.13996 0.00000 0.00040 0.00011 0.00051 3.14047 D15 -0.00122 0.00006 -0.00074 0.00162 0.00088 -0.00034 D16 3.14032 -0.00000 0.00016 -0.00048 -0.00032 3.14000 D17 -3.14098 0.00001 -0.00027 0.00020 -0.00007 -3.14105 D18 0.00055 -0.00005 0.00063 -0.00190 -0.00127 -0.00071 D19 -0.00092 -0.00004 0.00086 -0.00096 -0.00010 -0.00102 D20 -3.13589 -0.00020 0.00219 -0.00679 -0.00460 -3.14049 D21 3.14073 0.00002 -0.00002 0.00109 0.00107 -3.14139 D22 0.00576 -0.00015 0.00131 -0.00474 -0.00343 0.00233 D23 0.00207 0.00001 -0.00059 0.00044 -0.00015 0.00193 D24 -3.13611 0.00001 -0.00141 0.00067 -0.00074 -3.13685 D25 3.13637 0.00020 -0.00206 0.00687 0.00481 3.14118 D26 -0.00181 0.00020 -0.00288 0.00710 0.00422 0.00241 D27 3.12712 0.00053 -0.02871 0.06742 0.03871 -3.11735 D28 -0.00744 0.00034 -0.02730 0.06123 0.03394 0.02649 D29 -0.00116 -0.00001 0.00019 -0.00057 -0.00037 -0.00154 D30 3.14116 0.00002 -0.00026 0.00048 0.00022 3.14137 D31 3.13710 -0.00001 0.00099 -0.00079 0.00020 3.13730 D32 -0.00376 0.00002 0.00054 0.00025 0.00079 -0.00297 D33 3.08635 0.00015 -0.00806 0.02102 0.01295 3.09930 D34 -1.10520 0.00018 -0.00947 0.02949 0.02005 -1.08516 D35 1.00576 0.00038 -0.01014 0.02469 0.01453 1.02029 D36 -0.37861 -0.00002 0.01322 0.12257 0.13580 -0.24281 D37 2.79272 0.00040 0.00625 0.13643 0.14270 2.93542 D38 -2.52006 -0.00009 0.01358 0.11415 0.12774 -2.39233 D39 0.65126 0.00032 0.00661 0.12801 0.13464 0.78590 D40 1.74602 0.00001 0.01465 0.12517 0.13979 1.88581 D41 -1.36584 0.00043 0.00768 0.13903 0.14669 -1.21915 D42 -3.12986 0.00037 -0.01443 0.04556 0.03112 -3.09873 D43 -0.01860 -0.00002 -0.00742 0.03137 0.02397 0.00536 Item Value Threshold Converged? Maximum Force 0.006917 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.316881 0.001800 NO RMS Displacement 0.060582 0.001200 NO Predicted change in Energy=-1.876894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030043 0.008496 0.126596 2 6 0 -0.023695 -0.008751 1.633844 3 6 0 1.149095 -0.114264 2.393012 4 6 0 1.117299 -0.132437 3.775733 5 6 0 -0.104152 -0.044059 4.447505 6 6 0 -1.283001 0.063140 3.717795 7 6 0 -1.227434 0.078462 2.322340 8 1 0 -2.155422 0.162362 1.767339 9 1 0 -2.244706 0.137757 4.206268 10 8 0 -0.029278 -0.069276 5.818256 11 6 0 -1.232576 -0.013346 6.544863 12 6 0 -0.996985 -0.108904 8.038003 13 8 0 0.235905 -0.517877 8.385059 14 1 0 0.245664 -0.574910 9.354804 15 8 0 -1.871379 0.128901 8.832517 16 1 0 -1.778133 0.917991 6.365803 17 1 0 -1.899342 -0.845359 6.280281 18 1 0 2.026467 -0.215619 4.357962 19 1 0 2.107015 -0.184427 1.888471 20 1 0 -0.968393 0.097161 -0.304177 21 1 0 0.626985 0.847624 -0.241586 22 1 0 0.482047 -0.906415 -0.266706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508305 0.000000 3 C 2.530611 1.401037 0.000000 4 C 3.810274 2.429991 1.383206 0.000000 5 C 4.323312 2.815032 2.407591 1.396793 0.000000 6 C 3.824106 2.435954 2.775178 2.408952 1.390558 7 C 2.531291 1.389467 2.385377 2.766695 2.406886 8 H 2.737146 2.142746 3.374584 3.851137 3.381361 9 H 4.672784 3.401722 3.856072 3.400212 2.161764 10 O 5.692501 4.184853 3.622552 2.343188 1.373026 11 C 6.541317 5.057619 4.787526 3.633755 2.381847 12 C 7.978655 6.478470 6.039173 4.757909 3.700410 13 O 8.277781 6.775360 6.074656 4.708641 3.980512 14 H 9.249145 7.746374 7.035263 5.664058 4.948309 15 O 8.911957 7.433289 7.116854 5.879759 4.730892 16 H 6.559298 5.131114 5.041555 4.024350 2.721694 17 H 6.505339 5.080092 4.993828 3.985114 2.687723 18 H 4.684058 3.415666 2.154317 1.082818 2.139390 19 H 2.730428 2.153050 1.084941 2.131666 3.384911 20 H 1.091009 2.158610 3.435591 4.587863 4.831701 21 H 1.093633 2.161943 2.852882 4.164106 4.828792 22 H 1.093643 2.161867 2.854218 4.164601 4.828154 6 7 8 9 10 6 C 0.000000 7 C 1.396646 0.000000 8 H 2.138982 1.084540 0.000000 9 H 1.081226 2.141855 2.440687 0.000000 10 O 2.449753 3.698491 4.580837 2.747633 0.000000 11 C 2.828551 4.223524 4.869009 2.552698 1.406773 12 C 4.333082 5.723375 6.382538 4.037307 2.421839 13 O 4.942470 6.265265 7.069327 4.903630 2.619168 14 H 5.875354 7.214739 7.992397 5.763442 3.583075 15 O 5.148873 6.542142 7.070965 4.641297 3.538133 16 H 2.826282 4.166254 4.675382 2.343085 2.081585 17 H 2.787755 4.119491 4.631169 2.321061 2.076754 18 H 3.382321 3.849430 4.933801 4.288450 2.525858 19 H 3.860043 3.372818 4.278236 4.940998 4.474396 20 H 4.034401 2.639325 2.388402 4.687721 6.196275 21 H 4.465441 3.256408 3.499593 5.341715 6.163852 22 H 4.464491 3.255068 3.497980 5.341626 6.163523 11 12 13 14 15 11 C 0.000000 12 C 1.514630 0.000000 13 O 2.407761 1.344517 0.000000 14 H 3.224332 1.869573 0.971469 0.000000 15 O 2.379426 1.205143 2.249264 2.291289 0.000000 16 H 1.094113 2.112098 3.193033 3.906230 2.591532 17 H 1.098556 2.108602 3.016059 3.758575 2.732009 18 H 3.929988 4.763964 4.417576 5.316839 5.944202 19 H 5.732724 6.888924 6.768892 7.704754 8.009094 20 H 6.855023 8.344773 8.793828 9.758151 9.181262 21 H 7.089084 8.491396 8.742799 9.708743 9.439160 22 H 7.080606 8.473002 8.663982 9.630121 9.455494 16 17 18 19 20 16 H 0.000000 17 H 1.769578 0.000000 18 H 4.448761 4.416316 0.000000 19 H 6.029611 5.981281 2.471002 0.000000 20 H 6.768905 6.716404 5.550005 3.787496 0.000000 21 H 7.031865 7.196058 4.923909 2.791551 1.764183 22 H 7.240653 6.966906 4.924428 2.794025 1.764184 21 22 21 H 0.000000 22 H 1.760196 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.608362 -0.240991 0.049465 2 6 0 3.108219 -0.087998 0.015567 3 6 0 2.517432 1.179596 -0.068576 4 6 0 1.143616 1.337447 -0.099723 5 6 0 0.310522 0.217518 -0.047328 6 6 0 0.871334 -1.052282 0.034831 7 6 0 2.261006 -1.188133 0.066064 8 1 0 2.683233 -2.185030 0.130471 9 1 0 0.255544 -1.940213 0.072665 10 8 0 -1.036761 0.479376 -0.085523 11 6 0 -1.922261 -0.610813 -0.005589 12 6 0 -3.369773 -0.164956 -0.000702 13 8 0 -3.550126 1.148436 0.223345 14 1 0 -4.510040 1.296782 0.240992 15 8 0 -4.273247 -0.948777 -0.148108 16 1 0 -1.802507 -1.300343 -0.846595 17 1 0 -1.769246 -1.184233 0.918857 18 1 0 0.691828 2.319454 -0.163338 19 1 0 3.148694 2.061024 -0.109685 20 1 0 4.897896 -1.290904 0.113918 21 1 0 5.072290 0.177594 -0.848081 22 1 0 5.042632 0.277272 0.909039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5234997 0.3744131 0.3406512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.1341224206 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.86D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 8.87D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000373 0.000091 0.000080 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.837008467 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0039 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 -0.000026927 0.000010516 0.000096402 2 6 0.000031796 -0.000032781 -0.000145092 3 6 -0.000053438 -0.000000893 0.000043328 4 6 -0.000036968 -0.000001700 0.000028985 5 6 0.000160176 0.000047301 0.000447181 6 6 -0.000058956 0.000027764 -0.000002081 7 6 -0.000000228 0.000012130 0.000062160 8 1 -0.000022224 0.000009853 -0.000021270 9 1 -0.000008009 -0.000024442 0.000036694 10 8 0.000175154 -0.000040305 -0.000063313 11 6 -0.000488657 -0.000544281 -0.000122130 12 6 0.000223425 -0.001010351 0.001113564 13 8 -0.001461558 0.000420149 -0.000305887 14 1 0.000014861 0.000489184 -0.000542662 15 8 0.001095994 -0.000130142 -0.000622233 16 1 0.000127289 0.000423408 -0.000096254 17 1 0.000260855 0.000337325 0.000083677 18 1 0.000023342 0.000014497 0.000009632 19 1 0.000037838 -0.000003292 0.000026798 20 1 -0.000004190 0.000002763 -0.000005396 21 1 0.000006084 0.000001518 -0.000008831 22 1 0.000004342 -0.000008218 -0.000013273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461558 RMS 0.000350735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821700 RMS 0.000303495 Search for a local minimum. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.95D-04 DEPred=-1.88D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 2.2542D+00 1.0389D+00 Trust test= 1.04D+00 RLast= 3.46D-01 DXMaxT set to 1.34D+00 ITU= 1 0 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00067 0.00237 0.00371 0.01061 0.01128 Eigenvalues --- 0.01544 0.01762 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01866 0.01960 0.04318 Eigenvalues --- 0.05901 0.06852 0.06867 0.07158 0.10964 Eigenvalues --- 0.14225 0.15061 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16021 0.16616 0.20112 Eigenvalues --- 0.21922 0.22241 0.23032 0.23896 0.24974 Eigenvalues --- 0.25056 0.25463 0.26920 0.28159 0.28808 Eigenvalues --- 0.32071 0.33835 0.34743 0.34774 0.34809 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34912 Eigenvalues --- 0.35787 0.37315 0.38193 0.39461 0.40893 Eigenvalues --- 0.41126 0.41781 0.41940 0.48785 0.80640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-9.13478371D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63359 -0.37293 -0.26066 Iteration 1 RMS(Cart)= 0.04137844 RMS(Int)= 0.00117616 Iteration 2 RMS(Cart)= 0.00167266 RMS(Int)= 0.00001606 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00001603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85028 -0.00007 0.00020 -0.00024 -0.00004 2.85025 R2 2.06171 0.00001 -0.00001 0.00003 0.00002 2.06173 R3 2.06667 0.00001 -0.00005 0.00004 -0.00001 2.06666 R4 2.06669 0.00001 -0.00005 0.00006 0.00001 2.06670 R5 2.64758 0.00005 0.00023 0.00022 0.00044 2.64802 R6 2.62571 0.00005 0.00044 0.00003 0.00047 2.62618 R7 2.61388 -0.00002 0.00029 -0.00008 0.00021 2.61409 R8 2.05024 0.00002 0.00007 0.00008 0.00014 2.05038 R9 2.63956 -0.00008 0.00031 -0.00015 0.00017 2.63973 R10 2.04623 0.00002 0.00001 0.00012 0.00014 2.04637 R11 2.62777 0.00002 -0.00011 0.00039 0.00028 2.62805 R12 2.59464 -0.00056 -0.00116 -0.00134 -0.00250 2.59214 R13 2.63928 -0.00001 0.00014 0.00011 0.00025 2.63953 R14 2.04322 0.00002 0.00031 -0.00008 0.00023 2.04345 R15 2.04948 0.00003 0.00004 0.00012 0.00017 2.04965 R16 2.65842 -0.00006 -0.00257 0.00031 -0.00226 2.65616 R17 2.86224 -0.00036 -0.00096 -0.00071 -0.00166 2.86057 R18 2.06757 0.00031 0.00091 0.00104 0.00194 2.06951 R19 2.07597 -0.00043 0.00026 -0.00164 -0.00138 2.07459 R20 2.54077 -0.00182 -0.00257 -0.00446 -0.00703 2.53373 R21 2.27739 -0.00123 0.00069 -0.00158 -0.00089 2.27650 R22 1.83581 -0.00057 0.00065 -0.00149 -0.00084 1.83497 A1 1.94216 0.00000 -0.00009 -0.00005 -0.00013 1.94203 A2 1.94405 0.00001 -0.00015 0.00003 -0.00012 1.94392 A3 1.94393 0.00001 -0.00020 0.00011 -0.00010 1.94383 A4 1.87993 -0.00000 0.00014 -0.00003 0.00011 1.88005 A5 1.87992 -0.00001 0.00013 -0.00002 0.00011 1.88004 A6 1.87049 -0.00001 0.00020 -0.00005 0.00015 1.87063 A7 2.10891 0.00005 -0.00006 0.00019 0.00012 2.10904 A8 2.12388 -0.00002 -0.00014 -0.00007 -0.00022 2.12366 A9 2.05040 -0.00003 0.00020 -0.00011 0.00009 2.05049 A10 2.12165 0.00002 -0.00027 0.00020 -0.00007 2.12158 A11 2.08514 0.00003 0.00014 0.00015 0.00029 2.08544 A12 2.07639 -0.00005 0.00013 -0.00035 -0.00022 2.07616 A13 2.09444 -0.00003 -0.00010 -0.00002 -0.00012 2.09432 A14 2.11673 0.00001 0.00008 -0.00007 0.00002 2.11675 A15 2.07201 0.00002 0.00002 0.00009 0.00011 2.07212 A16 2.08729 0.00006 0.00043 -0.00008 0.00035 2.08764 A17 2.01672 0.00005 0.00087 -0.00012 0.00075 2.01747 A18 2.17917 -0.00011 -0.00130 0.00020 -0.00110 2.17807 A19 2.08453 -0.00002 -0.00028 0.00008 -0.00020 2.08433 A20 2.12033 -0.00002 -0.00013 -0.00017 -0.00031 2.12002 A21 2.07833 0.00004 0.00042 0.00009 0.00051 2.07884 A22 2.12806 -0.00001 0.00002 -0.00007 -0.00004 2.12802 A23 2.08583 -0.00000 0.00006 -0.00007 -0.00001 2.08582 A24 2.06930 0.00001 -0.00008 0.00014 0.00005 2.06935 A25 2.05813 -0.00012 -0.00171 0.00055 -0.00115 2.05698 A26 1.95371 -0.00100 0.00809 -0.00930 -0.00123 1.95248 A27 1.95608 0.00011 0.00122 -0.00314 -0.00192 1.95415 A28 1.94405 0.00027 0.00157 0.00221 0.00378 1.94784 A29 1.86774 0.00025 -0.00277 0.00133 -0.00147 1.86626 A30 1.85881 0.00036 -0.00405 0.00615 0.00208 1.86089 A31 1.87825 0.00005 -0.00483 0.00360 -0.00125 1.87700 A32 2.00015 -0.00070 0.00683 -0.00531 0.00145 2.00160 A33 2.12306 0.00065 -0.00641 0.00433 -0.00216 2.12090 A34 2.15935 0.00007 -0.00024 0.00151 0.00119 2.16054 A35 1.85953 -0.00022 -0.00143 0.00110 -0.00033 1.85920 D1 -3.13971 0.00001 0.00062 0.00135 0.00197 -3.13774 D2 0.00194 -0.00000 0.00119 0.00016 0.00136 0.00330 D3 -1.04168 0.00001 0.00063 0.00131 0.00194 -1.03974 D4 2.09997 -0.00000 0.00121 0.00012 0.00133 2.10129 D5 1.04555 0.00001 0.00064 0.00133 0.00198 1.04753 D6 -2.09598 -0.00000 0.00122 0.00014 0.00137 -2.09462 D7 -3.14080 -0.00001 0.00007 -0.00055 -0.00048 -3.14128 D8 -0.00009 -0.00000 0.00015 -0.00029 -0.00014 -0.00023 D9 0.00074 0.00000 -0.00049 0.00060 0.00011 0.00085 D10 3.14145 0.00001 -0.00041 0.00086 0.00045 -3.14129 D11 -3.14144 -0.00000 0.00007 -0.00016 -0.00009 -3.14154 D12 -0.00118 0.00000 0.00021 0.00027 0.00048 -0.00070 D13 0.00020 -0.00001 0.00063 -0.00132 -0.00068 -0.00048 D14 3.14047 -0.00000 0.00077 -0.00088 -0.00011 3.14035 D15 -0.00034 0.00001 -0.00027 0.00059 0.00032 -0.00002 D16 3.14000 0.00001 -0.00002 0.00061 0.00059 3.14059 D17 -3.14105 0.00000 -0.00035 0.00033 -0.00002 -3.14107 D18 -0.00071 0.00000 -0.00010 0.00035 0.00025 -0.00047 D19 -0.00102 -0.00001 0.00089 -0.00108 -0.00018 -0.00120 D20 -3.14049 -0.00001 -0.00046 -0.00010 -0.00057 -3.14105 D21 -3.14139 -0.00001 0.00065 -0.00110 -0.00044 3.14136 D22 0.00233 -0.00001 -0.00071 -0.00012 -0.00083 0.00150 D23 0.00193 -0.00000 -0.00075 0.00038 -0.00037 0.00155 D24 -3.13685 -0.00001 -0.00205 0.00070 -0.00134 -3.13819 D25 3.14118 0.00000 0.00075 -0.00070 0.00005 3.14123 D26 0.00241 -0.00001 -0.00055 -0.00037 -0.00091 0.00149 D27 -3.11735 -0.00001 -0.00756 -0.00091 -0.00847 -3.12583 D28 0.02649 -0.00001 -0.00901 0.00012 -0.00888 0.01761 D29 -0.00154 0.00001 -0.00002 0.00085 0.00083 -0.00071 D30 3.14137 0.00000 -0.00015 0.00041 0.00026 -3.14155 D31 3.13730 0.00002 0.00124 0.00053 0.00177 3.13907 D32 -0.00297 0.00001 0.00111 0.00009 0.00120 -0.00177 D33 3.09930 0.00013 -0.00081 0.02238 0.02157 3.12087 D34 -1.08516 -0.00017 0.00212 0.01532 0.01746 -1.06769 D35 1.02029 0.00016 -0.00212 0.01932 0.01718 1.03747 D36 -0.24281 0.00022 0.10081 0.00588 0.10668 -0.13613 D37 2.93542 -0.00025 0.09740 -0.00957 0.08785 3.02327 D38 -2.39233 0.00054 0.09611 0.01474 0.11085 -2.28148 D39 0.78590 0.00006 0.09269 -0.00070 0.09202 0.87791 D40 1.88581 0.00019 0.10494 0.00707 0.11199 1.99780 D41 -1.21915 -0.00028 0.10153 -0.00837 0.09315 -1.12600 D42 -3.09873 -0.00064 0.00360 -0.03373 -0.03017 -3.12890 D43 0.00536 -0.00014 0.00689 -0.01786 -0.01093 -0.00557 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.231292 0.001800 NO RMS Displacement 0.041368 0.001200 NO Predicted change in Energy=-4.763510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031246 0.027862 0.128325 2 6 0 -0.023397 -0.005370 1.635253 3 6 0 1.147764 -0.133629 2.393867 4 6 0 1.114888 -0.166097 3.776410 5 6 0 -0.105975 -0.069957 4.448373 6 6 0 -1.283244 0.059587 3.719458 7 6 0 -1.226592 0.089723 2.324155 8 1 0 -2.153166 0.191234 1.769560 9 1 0 -2.244240 0.139479 4.208762 10 8 0 -0.033597 -0.111189 5.817545 11 6 0 -1.236268 -0.037721 6.541312 12 6 0 -1.001994 -0.123818 8.034343 13 8 0 0.258090 -0.415741 8.387471 14 1 0 0.271538 -0.452515 9.357708 15 8 0 -1.897526 0.041733 8.822917 16 1 0 -1.769337 0.900756 6.355759 17 1 0 -1.914992 -0.860699 6.281971 18 1 0 2.022686 -0.266291 4.358231 19 1 0 2.105251 -0.210104 1.889258 20 1 0 -0.965705 0.135490 -0.301589 21 1 0 0.640207 0.862515 -0.230206 22 1 0 0.470388 -0.888998 -0.274903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508285 0.000000 3 C 2.530883 1.401272 0.000000 4 C 3.810567 2.430242 1.383315 0.000000 5 C 4.323333 2.815072 2.407677 1.396883 0.000000 6 C 3.824281 2.436255 2.775666 2.409401 1.390706 7 C 2.531334 1.389714 2.385857 2.767131 2.406986 8 H 2.737151 2.143036 3.375120 3.851663 3.381605 9 H 4.673357 3.402362 3.856699 3.400595 2.161817 10 O 5.691288 4.183643 3.621835 2.342705 1.371704 11 C 6.537377 5.053862 4.784779 3.631680 2.378865 12 C 7.974692 6.474568 6.036268 4.755310 3.696611 13 O 8.274161 6.770531 6.065839 4.696628 3.970971 14 H 9.245000 7.741010 7.025991 5.651917 4.938668 15 O 8.905969 7.428128 7.115984 5.880907 4.728506 16 H 6.541023 5.113956 5.027526 4.013723 2.710568 17 H 6.514963 5.089371 5.002645 3.992553 2.694420 18 H 4.684492 3.416013 2.154487 1.082891 2.139596 19 H 2.731119 2.153504 1.085016 2.131689 3.385000 20 H 1.091019 2.158505 3.435791 4.588017 4.831509 21 H 1.093628 2.161835 2.852310 4.163692 4.828601 22 H 1.093650 2.161786 2.855127 4.165465 4.828287 6 7 8 9 10 6 C 0.000000 7 C 1.396777 0.000000 8 H 2.139205 1.084629 0.000000 9 H 1.081348 2.142388 2.441451 0.000000 10 O 2.448010 3.696941 4.579325 2.745534 0.000000 11 C 2.823923 4.219093 4.864437 2.547194 1.405579 12 C 4.327930 5.718591 6.377458 4.030827 2.419121 13 O 4.938826 6.262873 7.069606 4.902197 2.604295 14 H 5.871070 7.211746 7.992096 5.761184 3.569645 15 O 5.140327 6.533480 7.059572 4.628195 3.539757 16 H 2.809615 4.148033 4.656605 2.326945 2.080024 17 H 2.795086 4.128135 4.639520 2.325285 2.077764 18 H 3.382810 3.849937 4.934398 4.288782 2.526254 19 H 3.860604 3.373457 4.278962 4.941698 4.473913 20 H 4.034279 2.639070 2.388059 4.688063 6.194633 21 H 4.465893 3.256824 3.500373 5.342963 6.162581 22 H 4.464298 3.254649 3.497108 5.341369 6.162541 11 12 13 14 15 11 C 0.000000 12 C 1.513749 0.000000 13 O 2.405059 1.340794 0.000000 14 H 3.221431 1.865803 0.971027 0.000000 15 O 2.376824 1.204672 2.246236 2.288040 0.000000 16 H 1.095140 2.110974 3.157765 3.874044 2.615573 17 H 1.097823 2.108878 3.058334 3.795746 2.696497 18 H 3.929233 4.762645 4.401240 5.300564 5.949485 19 H 5.730364 6.886544 6.758777 7.694090 8.010073 20 H 6.850438 8.340043 8.792116 9.755949 9.172442 21 H 7.084140 8.483657 8.720339 9.684695 9.437839 22 H 7.078004 8.473310 8.677890 9.644545 9.446883 16 17 18 19 20 16 H 0.000000 17 H 1.769006 0.000000 18 H 4.442022 4.422602 0.000000 19 H 6.016317 5.990121 2.470992 0.000000 20 H 6.749203 6.725831 5.550300 3.788142 0.000000 21 H 7.013009 7.204648 4.923333 2.790877 1.764260 22 H 7.223937 6.977351 4.925781 2.795938 1.764271 21 22 21 H 0.000000 22 H 1.760293 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.606865 -0.244166 0.026293 2 6 0 3.106692 -0.088998 0.008191 3 6 0 2.516399 1.181047 -0.037689 4 6 0 1.142420 1.340614 -0.054455 5 6 0 0.308842 0.220084 -0.025461 6 6 0 0.868908 -1.052093 0.018759 7 6 0 2.258787 -1.189735 0.035404 8 1 0 2.680671 -2.188355 0.069917 9 1 0 0.252080 -1.940029 0.038921 10 8 0 -1.037397 0.482366 -0.045963 11 6 0 -1.920200 -0.610374 0.001293 12 6 0 -3.367408 -0.166498 0.000629 13 8 0 -3.547298 1.156649 0.121663 14 1 0 -4.506722 1.306290 0.119279 15 8 0 -4.269579 -0.960359 -0.083677 16 1 0 -1.791201 -1.278587 -0.856718 17 1 0 -1.775422 -1.207905 0.910805 18 1 0 0.690991 2.324316 -0.089010 19 1 0 3.147960 2.063024 -0.060222 20 1 0 4.895623 -1.295781 0.058613 21 1 0 5.064288 0.199430 -0.862531 22 1 0 5.048103 0.249058 0.896988 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5282115 0.3752327 0.3408282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.5225249846 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.80D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 8.71D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000789 0.000004 0.000012 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.837069927 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0039 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 -0.000013114 -0.000008694 0.000123331 2 6 -0.000010709 0.000043777 0.000040917 3 6 -0.000166424 -0.000000213 0.000066919 4 6 -0.000085540 -0.000027580 -0.000116254 5 6 0.000106411 0.000075882 -0.000315451 6 6 0.000019140 0.000008233 -0.000250172 7 6 0.000115831 -0.000020492 0.000078729 8 1 0.000034853 -0.000005298 0.000000843 9 1 0.000076060 -0.000042393 -0.000100146 10 8 0.000499300 -0.000096806 -0.000047069 11 6 -0.000937891 -0.000450749 0.000114768 12 6 -0.000945328 0.000095983 -0.000056274 13 8 0.000842185 -0.000054091 0.000282187 14 1 0.000045720 0.000000402 -0.000051463 15 8 0.000000637 0.000021919 0.000355638 16 1 0.000160748 0.000193452 0.000005672 17 1 0.000291189 0.000255934 -0.000061282 18 1 -0.000023182 0.000013877 -0.000009160 19 1 -0.000026899 0.000004880 0.000014306 20 1 0.000009656 -0.000003497 -0.000016361 21 1 0.000004569 -0.000006055 -0.000025403 22 1 0.000002790 0.000001529 -0.000034279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945328 RMS 0.000236747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907399 RMS 0.000185365 Search for a local minimum. Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -6.15D-05 DEPred=-4.76D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.2542D+00 7.5571D-01 Trust test= 1.29D+00 RLast= 2.52D-01 DXMaxT set to 1.34D+00 ITU= 1 1 0 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00042 0.00237 0.00369 0.01081 0.01131 Eigenvalues --- 0.01538 0.01759 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01881 0.01947 0.04243 Eigenvalues --- 0.05903 0.06854 0.06869 0.06991 0.10953 Eigenvalues --- 0.14331 0.15021 0.15995 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16026 0.16636 0.19196 Eigenvalues --- 0.21920 0.22202 0.23027 0.23837 0.24980 Eigenvalues --- 0.25194 0.25475 0.26932 0.28178 0.28822 Eigenvalues --- 0.31991 0.34525 0.34670 0.34774 0.34806 Eigenvalues --- 0.34812 0.34813 0.34813 0.34815 0.34907 Eigenvalues --- 0.36019 0.38193 0.38816 0.40158 0.41036 Eigenvalues --- 0.41763 0.41869 0.47133 0.51441 0.84335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.28164748D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37476 -0.07649 -0.19074 -0.10753 Iteration 1 RMS(Cart)= 0.02929709 RMS(Int)= 0.00075150 Iteration 2 RMS(Cart)= 0.00094061 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85025 -0.00005 0.00003 -0.00020 -0.00017 2.85007 R2 2.06173 -0.00000 0.00001 -0.00002 -0.00001 2.06172 R3 2.06666 0.00001 -0.00001 0.00002 0.00001 2.06666 R4 2.06670 0.00001 -0.00001 0.00004 0.00003 2.06673 R5 2.64802 -0.00018 0.00031 -0.00066 -0.00035 2.64767 R6 2.62618 -0.00020 0.00038 -0.00075 -0.00037 2.62581 R7 2.61409 -0.00012 0.00019 -0.00048 -0.00029 2.61380 R8 2.05038 -0.00003 0.00009 -0.00016 -0.00007 2.05032 R9 2.63973 -0.00010 0.00024 -0.00051 -0.00027 2.63946 R10 2.04637 -0.00003 0.00006 -0.00011 -0.00005 2.04632 R11 2.62805 0.00007 0.00004 0.00013 0.00017 2.62823 R12 2.59214 0.00054 -0.00161 0.00220 0.00059 2.59273 R13 2.63953 -0.00013 0.00018 -0.00046 -0.00028 2.63925 R14 2.04345 -0.00012 0.00024 -0.00048 -0.00024 2.04321 R15 2.04965 -0.00003 0.00009 -0.00015 -0.00006 2.04959 R16 2.65616 0.00077 -0.00208 0.00278 0.00069 2.65685 R17 2.86057 0.00051 -0.00111 0.00184 0.00073 2.86130 R18 2.06951 0.00009 0.00114 -0.00000 0.00114 2.07065 R19 2.07459 -0.00036 -0.00039 -0.00099 -0.00138 2.07320 R20 2.53373 0.00091 -0.00416 0.00406 -0.00010 2.53363 R21 2.27650 0.00024 -0.00016 0.00037 0.00021 2.27671 R22 1.83497 -0.00005 -0.00010 -0.00028 -0.00039 1.83459 A1 1.94203 0.00001 -0.00007 0.00013 0.00006 1.94209 A2 1.94392 0.00002 -0.00009 0.00020 0.00012 1.94404 A3 1.94383 0.00004 -0.00010 0.00027 0.00016 1.94400 A4 1.88005 -0.00002 0.00008 -0.00016 -0.00007 1.87997 A5 1.88004 -0.00003 0.00008 -0.00021 -0.00013 1.87990 A6 1.87063 -0.00003 0.00011 -0.00026 -0.00015 1.87048 A7 2.10904 0.00003 0.00002 0.00014 0.00016 2.10919 A8 2.12366 0.00003 -0.00013 0.00021 0.00008 2.12374 A9 2.05049 -0.00005 0.00010 -0.00034 -0.00024 2.05025 A10 2.12158 0.00007 -0.00014 0.00036 0.00021 2.12180 A11 2.08544 -0.00003 0.00017 -0.00020 -0.00003 2.08541 A12 2.07616 -0.00003 -0.00003 -0.00016 -0.00019 2.07597 A13 2.09432 0.00007 -0.00008 0.00026 0.00018 2.09450 A14 2.11675 -0.00003 0.00006 -0.00010 -0.00004 2.11671 A15 2.07212 -0.00004 0.00002 -0.00016 -0.00014 2.07198 A16 2.08764 -0.00019 0.00031 -0.00077 -0.00046 2.08718 A17 2.01747 -0.00015 0.00069 -0.00111 -0.00042 2.01706 A18 2.17807 0.00034 -0.00100 0.00187 0.00088 2.17895 A19 2.08433 0.00007 -0.00020 0.00038 0.00018 2.08450 A20 2.12002 0.00002 -0.00017 0.00029 0.00012 2.12014 A21 2.07884 -0.00009 0.00037 -0.00066 -0.00029 2.07854 A22 2.12802 0.00004 0.00001 0.00012 0.00012 2.12814 A23 2.08582 -0.00004 0.00004 -0.00019 -0.00016 2.08566 A24 2.06935 -0.00000 -0.00004 0.00008 0.00003 2.06938 A25 2.05698 0.00066 -0.00121 0.00304 0.00183 2.05881 A26 1.95248 -0.00013 0.00331 -0.00175 0.00155 1.95403 A27 1.95415 -0.00004 -0.00016 -0.00150 -0.00165 1.95250 A28 1.94784 -0.00009 0.00214 -0.00074 0.00139 1.94923 A29 1.86626 -0.00003 -0.00176 -0.00025 -0.00201 1.86425 A30 1.86089 0.00023 -0.00121 0.00240 0.00117 1.86207 A31 1.87700 0.00008 -0.00269 0.00217 -0.00053 1.87647 A32 2.00160 -0.00028 0.00351 -0.00207 0.00139 2.00299 A33 2.12090 0.00044 -0.00362 0.00244 -0.00123 2.11967 A34 2.16054 -0.00016 0.00036 -0.00038 -0.00006 2.16048 A35 1.85920 0.00008 -0.00082 0.00025 -0.00057 1.85862 D1 -3.13774 -0.00001 0.00102 -0.00038 0.00064 -3.13710 D2 0.00330 0.00001 0.00105 0.00046 0.00151 0.00481 D3 -1.03974 -0.00000 0.00103 -0.00036 0.00067 -1.03908 D4 2.10129 0.00001 0.00105 0.00049 0.00154 2.10283 D5 1.04753 -0.00000 0.00104 -0.00038 0.00066 1.04819 D6 -2.09462 0.00001 0.00106 0.00047 0.00153 -2.09309 D7 -3.14128 0.00000 -0.00019 0.00030 0.00012 -3.14116 D8 -0.00023 0.00001 0.00001 0.00053 0.00054 0.00032 D9 0.00085 -0.00001 -0.00021 -0.00051 -0.00072 0.00013 D10 -3.14129 -0.00000 -0.00002 -0.00028 -0.00029 -3.14158 D11 -3.14154 -0.00000 0.00002 -0.00035 -0.00033 3.14132 D12 -0.00070 0.00000 0.00027 -0.00023 0.00004 -0.00067 D13 -0.00048 0.00001 0.00005 0.00047 0.00051 0.00003 D14 3.14035 0.00001 0.00029 0.00059 0.00088 3.14123 D15 -0.00002 -0.00000 0.00004 -0.00002 0.00002 -0.00000 D16 3.14059 0.00001 0.00020 0.00043 0.00063 3.14121 D17 -3.14107 -0.00001 -0.00015 -0.00025 -0.00041 -3.14148 D18 -0.00047 0.00000 0.00001 0.00020 0.00020 -0.00026 D19 -0.00120 0.00002 0.00030 0.00061 0.00091 -0.00029 D20 -3.14105 -0.00000 -0.00057 -0.00028 -0.00086 3.14127 D21 3.14136 0.00000 0.00014 0.00017 0.00032 -3.14151 D22 0.00150 -0.00001 -0.00073 -0.00072 -0.00145 0.00005 D23 0.00155 -0.00001 -0.00046 -0.00065 -0.00111 0.00044 D24 -3.13819 -0.00003 -0.00137 -0.00087 -0.00224 -3.14043 D25 3.14123 0.00000 0.00051 0.00033 0.00084 -3.14112 D26 0.00149 -0.00001 -0.00041 0.00012 -0.00030 0.00120 D27 -3.12583 -0.00004 -0.00487 -0.00193 -0.00680 -3.13263 D28 0.01761 -0.00006 -0.00579 -0.00288 -0.00867 0.00893 D29 -0.00071 0.00000 0.00029 0.00010 0.00039 -0.00032 D30 -3.14155 -0.00000 0.00004 -0.00001 0.00003 -3.14152 D31 3.13907 0.00002 0.00118 0.00032 0.00150 3.14057 D32 -0.00177 0.00001 0.00094 0.00020 0.00114 -0.00063 D33 3.12087 0.00009 0.00823 0.00302 0.01125 3.13212 D34 -1.06769 -0.00006 0.00816 0.00044 0.00860 -1.05909 D35 1.03747 -0.00005 0.00610 0.00166 0.00774 1.04521 D36 -0.13613 0.00006 0.08658 -0.00094 0.08563 -0.05050 D37 3.02327 -0.00004 0.07837 -0.00080 0.07757 3.10084 D38 -2.28148 0.00021 0.08590 0.00218 0.08808 -2.19340 D39 0.87791 0.00011 0.07769 0.00232 0.08002 0.95794 D40 1.99780 0.00002 0.09042 -0.00133 0.08908 2.08687 D41 -1.12600 -0.00008 0.08221 -0.00119 0.08102 -1.04498 D42 -3.12890 -0.00006 -0.00867 0.00272 -0.00598 -3.13489 D43 -0.00557 0.00005 -0.00037 0.00261 0.00227 -0.00330 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.150390 0.001800 NO RMS Displacement 0.029285 0.001200 NO Predicted change in Energy=-1.684202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033318 0.039332 0.127670 2 6 0 -0.023087 -0.003148 1.634209 3 6 0 1.145872 -0.146707 2.393139 4 6 0 1.111425 -0.187956 3.775256 5 6 0 -0.108924 -0.085490 4.446922 6 6 0 -1.284313 0.058123 3.717435 7 6 0 -1.225939 0.097154 2.322571 8 1 0 -2.151051 0.209632 1.767710 9 1 0 -2.245316 0.141213 4.205910 10 8 0 -0.037462 -0.137497 5.816087 11 6 0 -1.237941 -0.050046 6.542647 12 6 0 -1.003301 -0.134697 8.036092 13 8 0 0.273124 -0.336158 8.393500 14 1 0 0.284642 -0.376532 9.363414 15 8 0 -1.911446 -0.036175 8.821630 16 1 0 -1.759540 0.895504 6.356843 17 1 0 -1.927570 -0.863605 6.285468 18 1 0 2.017822 -0.299409 4.357169 19 1 0 2.103220 -0.227940 1.889087 20 1 0 -0.962117 0.159258 -0.302491 21 1 0 0.650558 0.870395 -0.225005 22 1 0 0.464050 -0.879000 -0.281281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508193 0.000000 3 C 2.530758 1.401089 0.000000 4 C 3.810363 2.430094 1.383161 0.000000 5 C 4.323396 2.815227 2.407547 1.396741 0.000000 6 C 3.823993 2.436038 2.775161 2.409037 1.390797 7 C 2.531139 1.389517 2.385359 2.766741 2.407063 8 H 2.736824 2.142739 3.374587 3.851242 3.381650 9 H 4.672750 3.401880 3.856059 3.400224 2.161863 10 O 5.691605 4.184060 3.621731 2.342537 1.372014 11 C 6.540338 5.056761 4.786472 3.632766 2.380755 12 C 7.977971 6.477827 6.038378 4.757061 3.699253 13 O 8.277829 6.773969 6.066458 4.696050 3.972942 14 H 9.248518 7.744335 7.027039 5.652136 4.940799 15 O 8.909139 7.431420 7.119333 5.884443 4.731763 16 H 6.538346 5.111371 5.023800 4.010102 2.708261 17 H 6.525247 5.099181 5.011009 3.999144 2.700590 18 H 4.684194 3.415786 2.154305 1.082866 2.139360 19 H 2.731029 2.153294 1.084981 2.131406 3.384729 20 H 1.091014 2.158462 3.435644 4.587827 4.831642 21 H 1.093632 2.161839 2.852106 4.163483 4.828813 22 H 1.093665 2.161833 2.855461 4.165589 4.828443 6 7 8 9 10 6 C 0.000000 7 C 1.396631 0.000000 8 H 2.139069 1.084598 0.000000 9 H 1.081220 2.141970 2.440980 0.000000 10 O 2.448927 3.697592 4.580077 2.746810 0.000000 11 C 2.827662 4.222659 4.868390 2.551808 1.405946 12 C 4.332083 5.722556 6.381889 4.035966 2.421007 13 O 4.944355 6.268263 7.076411 4.909820 2.603649 14 H 5.876021 7.216627 7.998181 5.767893 3.569933 15 O 5.143441 6.536471 7.062266 4.631177 3.543356 16 H 2.809541 4.146980 4.656591 2.330546 2.079678 17 H 2.803239 4.137619 4.648861 2.331348 2.078475 18 H 3.382482 3.849524 4.933956 4.288516 2.525638 19 H 3.860061 3.372966 4.278437 4.941023 4.473481 20 H 4.034086 2.639017 2.387852 4.687494 6.195163 21 H 4.466133 3.257190 3.500933 5.343294 6.163117 22 H 4.463710 3.254072 3.496032 5.340073 6.162730 11 12 13 14 15 11 C 0.000000 12 C 1.514134 0.000000 13 O 2.406415 1.340741 0.000000 14 H 3.222046 1.865225 0.970823 0.000000 15 O 2.376461 1.204784 2.246248 2.287395 0.000000 16 H 1.095743 2.110235 3.129966 3.851782 2.639370 17 H 1.097091 2.109565 3.092742 3.821632 2.667774 18 H 3.929183 4.763275 4.397418 5.298334 5.953137 19 H 5.731546 6.888022 6.757836 7.693821 8.013393 20 H 6.853889 8.343865 8.797245 9.760697 9.175456 21 H 7.086236 8.484762 8.710732 9.676079 9.446022 22 H 7.081662 8.478550 8.693846 9.659442 9.445439 16 17 18 19 20 16 H 0.000000 17 H 1.768556 0.000000 18 H 4.437902 4.427501 0.000000 19 H 6.011979 5.998291 2.470593 0.000000 20 H 6.747197 6.736434 5.550031 3.788037 0.000000 21 H 7.009274 7.213858 4.922822 2.790332 1.764211 22 H 7.222043 6.988725 4.925988 2.796651 1.764194 21 22 21 H 0.000000 22 H 1.760209 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.608210 -0.243236 0.012480 2 6 0 3.107978 -0.088727 0.003717 3 6 0 2.516644 1.181353 -0.012762 4 6 0 1.142677 1.340386 -0.020466 5 6 0 0.309690 0.219251 -0.011800 6 6 0 0.870980 -1.053154 0.004223 7 6 0 2.260856 -1.190123 0.011949 8 1 0 2.683516 -2.188902 0.024379 9 1 0 0.255116 -1.941811 0.010201 10 8 0 -1.036910 0.481970 -0.020126 11 6 0 -1.921800 -0.610405 -0.000848 12 6 0 -3.369382 -0.166438 0.000347 13 8 0 -3.549509 1.161409 0.044649 14 1 0 -4.508976 1.309450 0.046615 15 8 0 -4.271606 -0.964430 -0.026174 16 1 0 -1.789664 -1.258196 -0.874667 17 1 0 -1.781534 -1.229934 0.893645 18 1 0 0.690647 2.324315 -0.032856 19 1 0 3.147461 2.064080 -0.019585 20 1 0 4.897771 -1.295091 0.020609 21 1 0 5.061960 0.220020 -0.868165 22 1 0 5.052780 0.231034 0.891985 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5304839 0.3750016 0.3404576 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.4113780781 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.78D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 8.71D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000774 0.000001 -0.000042 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.837087989 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0039 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 0.000000078 0.000001989 0.000051855 2 6 0.000023315 -0.000019126 -0.000029319 3 6 -0.000007811 0.000025305 -0.000019004 4 6 0.000014514 0.000004733 0.000003908 5 6 -0.000091408 -0.000036739 -0.000111494 6 6 0.000057339 0.000003118 -0.000013606 7 6 -0.000014463 0.000022311 0.000037900 8 1 0.000001555 -0.000001067 0.000007158 9 1 -0.000012334 -0.000014367 0.000012870 10 8 0.000428929 0.000014109 0.000067058 11 6 -0.000769004 -0.000224532 -0.000116805 12 6 -0.001017895 -0.000323611 -0.000156946 13 8 0.000756503 0.000060571 0.000027545 14 1 0.000089025 -0.000009147 0.000164793 15 8 0.000134358 0.000162106 0.000215792 16 1 0.000137910 0.000166015 -0.000089120 17 1 0.000265723 0.000170828 0.000000058 18 1 -0.000002892 0.000001180 -0.000006464 19 1 -0.000000739 -0.000000874 -0.000004306 20 1 0.000000336 -0.000001671 -0.000011371 21 1 0.000003721 -0.000000448 -0.000014198 22 1 0.000003241 -0.000000684 -0.000016305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017895 RMS 0.000209671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849004 RMS 0.000131748 Search for a local minimum. Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.81D-05 DEPred=-1.68D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.2542D+00 6.1836D-01 Trust test= 1.07D+00 RLast= 2.06D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00040 0.00237 0.00367 0.01080 0.01132 Eigenvalues --- 0.01540 0.01754 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01851 0.01935 0.04120 Eigenvalues --- 0.05868 0.06744 0.06853 0.06867 0.10927 Eigenvalues --- 0.14292 0.14969 0.15990 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16031 0.16659 0.18193 Eigenvalues --- 0.21938 0.22297 0.23025 0.23774 0.24981 Eigenvalues --- 0.25268 0.25584 0.27133 0.28248 0.28878 Eigenvalues --- 0.31935 0.34472 0.34666 0.34777 0.34806 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34908 Eigenvalues --- 0.36791 0.38198 0.39061 0.41002 0.41055 Eigenvalues --- 0.41766 0.42605 0.46931 0.51019 0.84593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.37033009D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46150 -0.28621 -0.31548 0.10468 0.03552 Iteration 1 RMS(Cart)= 0.01420874 RMS(Int)= 0.00012274 Iteration 2 RMS(Cart)= 0.00016124 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85007 -0.00001 -0.00005 0.00002 -0.00003 2.85004 R2 2.06172 0.00000 -0.00001 0.00002 0.00001 2.06173 R3 2.06666 0.00001 -0.00001 0.00002 0.00001 2.06668 R4 2.06673 0.00001 0.00001 0.00001 0.00002 2.06675 R5 2.64767 -0.00002 -0.00019 0.00014 -0.00005 2.64762 R6 2.62581 0.00002 -0.00018 0.00038 0.00020 2.62600 R7 2.61380 0.00002 -0.00012 0.00027 0.00015 2.61394 R8 2.05032 0.00000 -0.00003 0.00006 0.00003 2.05034 R9 2.63946 0.00003 -0.00020 0.00025 0.00005 2.63951 R10 2.04632 -0.00001 -0.00001 -0.00000 -0.00001 2.04631 R11 2.62823 -0.00005 0.00017 -0.00028 -0.00011 2.62812 R12 2.59273 0.00011 0.00028 -0.00024 0.00004 2.59278 R13 2.63925 -0.00002 -0.00014 0.00005 -0.00009 2.63916 R14 2.04321 0.00002 -0.00015 0.00025 0.00010 2.04331 R15 2.04959 -0.00001 -0.00002 0.00003 0.00000 2.04960 R16 2.65685 0.00037 0.00053 0.00088 0.00142 2.65827 R17 2.86130 0.00025 0.00031 0.00066 0.00097 2.86227 R18 2.07065 0.00009 0.00068 0.00010 0.00078 2.07143 R19 2.07320 -0.00029 -0.00095 -0.00063 -0.00157 2.07163 R20 2.53363 0.00085 -0.00025 0.00177 0.00152 2.53515 R21 2.27671 0.00005 0.00001 -0.00020 -0.00020 2.27651 R22 1.83459 0.00017 -0.00033 0.00062 0.00029 1.83488 A1 1.94209 0.00001 -0.00001 0.00005 0.00004 1.94213 A2 1.94404 0.00001 0.00002 0.00007 0.00009 1.94413 A3 1.94400 0.00001 0.00006 0.00002 0.00008 1.94407 A4 1.87997 -0.00001 -0.00001 -0.00003 -0.00004 1.87994 A5 1.87990 -0.00001 -0.00003 -0.00005 -0.00009 1.87982 A6 1.87048 -0.00002 -0.00003 -0.00007 -0.00010 1.87038 A7 2.10919 -0.00000 0.00010 -0.00005 0.00005 2.10924 A8 2.12374 0.00001 -0.00000 0.00001 0.00001 2.12375 A9 2.05025 -0.00001 -0.00010 0.00004 -0.00006 2.05019 A10 2.12180 -0.00000 0.00013 -0.00014 -0.00001 2.12179 A11 2.08541 -0.00000 0.00001 0.00004 0.00005 2.08546 A12 2.07597 0.00001 -0.00015 0.00010 -0.00004 2.07593 A13 2.09450 0.00000 0.00006 -0.00008 -0.00001 2.09448 A14 2.11671 -0.00000 -0.00006 -0.00000 -0.00006 2.11665 A15 2.07198 0.00000 -0.00000 0.00008 0.00007 2.07205 A16 2.08718 -0.00001 -0.00021 0.00023 0.00002 2.08720 A17 2.01706 0.00003 -0.00025 0.00051 0.00027 2.01732 A18 2.17895 -0.00002 0.00046 -0.00074 -0.00029 2.17866 A19 2.08450 0.00002 0.00009 -0.00007 0.00002 2.08453 A20 2.12014 -0.00001 0.00002 -0.00017 -0.00016 2.11998 A21 2.07854 -0.00000 -0.00011 0.00024 0.00013 2.07868 A22 2.12814 0.00001 0.00003 0.00001 0.00004 2.12818 A23 2.08566 0.00000 -0.00010 0.00010 -0.00001 2.08566 A24 2.06938 -0.00001 0.00008 -0.00011 -0.00003 2.06935 A25 2.05881 -0.00010 0.00098 -0.00157 -0.00060 2.05821 A26 1.95403 -0.00033 -0.00124 -0.00128 -0.00253 1.95150 A27 1.95250 -0.00006 -0.00135 -0.00083 -0.00218 1.95032 A28 1.94923 0.00003 0.00098 -0.00041 0.00058 1.94981 A29 1.86425 0.00015 -0.00072 0.00054 -0.00018 1.86407 A30 1.86207 0.00017 0.00192 0.00084 0.00276 1.86483 A31 1.87647 0.00006 0.00053 0.00135 0.00189 1.87836 A32 2.00299 -0.00035 -0.00025 -0.00129 -0.00157 2.00142 A33 2.11967 0.00044 0.00017 0.00209 0.00223 2.12190 A34 2.16048 -0.00009 0.00020 -0.00078 -0.00062 2.15987 A35 1.85862 0.00016 0.00003 0.00052 0.00055 1.85917 D1 -3.13710 0.00000 0.00051 -0.00003 0.00048 -3.13662 D2 0.00481 -0.00000 0.00070 -0.00029 0.00041 0.00522 D3 -1.03908 0.00000 0.00050 0.00001 0.00052 -1.03856 D4 2.10283 -0.00000 0.00070 -0.00025 0.00045 2.10328 D5 1.04819 0.00000 0.00052 -0.00001 0.00051 1.04869 D6 -2.09309 -0.00000 0.00071 -0.00027 0.00044 -2.09265 D7 -3.14116 0.00000 0.00001 -0.00010 -0.00008 -3.14124 D8 0.00032 -0.00000 0.00021 -0.00014 0.00007 0.00039 D9 0.00013 0.00001 -0.00017 0.00016 -0.00002 0.00011 D10 -3.14158 0.00000 0.00002 0.00012 0.00014 -3.14144 D11 3.14132 -0.00000 -0.00022 0.00021 -0.00001 3.14131 D12 -0.00067 0.00000 0.00007 0.00017 0.00024 -0.00043 D13 0.00003 -0.00000 -0.00003 -0.00004 -0.00007 -0.00004 D14 3.14123 -0.00000 0.00025 -0.00009 0.00017 3.14140 D15 -0.00000 -0.00000 0.00005 -0.00005 0.00000 0.00000 D16 3.14121 0.00000 0.00041 -0.00001 0.00041 -3.14157 D17 -3.14148 -0.00000 -0.00014 -0.00001 -0.00015 3.14156 D18 -0.00026 0.00001 0.00022 0.00003 0.00025 -0.00001 D19 -0.00029 -0.00000 0.00027 -0.00017 0.00010 -0.00019 D20 3.14127 0.00002 -0.00018 0.00047 0.00029 3.14156 D21 -3.14151 -0.00001 -0.00008 -0.00021 -0.00029 3.14138 D22 0.00005 0.00001 -0.00054 0.00043 -0.00010 -0.00005 D23 0.00044 0.00000 -0.00047 0.00028 -0.00019 0.00026 D24 -3.14043 -0.00000 -0.00095 0.00002 -0.00093 -3.14136 D25 -3.14112 -0.00002 0.00003 -0.00043 -0.00039 -3.14151 D26 0.00120 -0.00002 -0.00045 -0.00069 -0.00114 0.00006 D27 -3.13263 -0.00004 -0.00568 -0.00252 -0.00820 -3.14083 D28 0.00893 -0.00002 -0.00616 -0.00184 -0.00800 0.00094 D29 -0.00032 0.00000 0.00035 -0.00017 0.00017 -0.00015 D30 -3.14152 -0.00000 0.00007 -0.00013 -0.00006 -3.14159 D31 3.14057 0.00000 0.00082 0.00008 0.00090 3.14147 D32 -0.00063 0.00000 0.00054 0.00012 0.00066 0.00003 D33 3.13212 0.00003 0.00839 0.00166 0.01004 -3.14103 D34 -1.05909 -0.00005 0.00566 0.00089 0.00655 -1.05254 D35 1.04521 0.00002 0.00609 0.00176 0.00785 1.05306 D36 -0.05050 0.00006 0.03716 0.00055 0.03772 -0.01278 D37 3.10084 -0.00013 0.03024 -0.00133 0.02891 3.12975 D38 -2.19340 0.00024 0.04010 0.00201 0.04211 -2.15129 D39 0.95794 0.00004 0.03318 0.00014 0.03330 0.99124 D40 2.08687 0.00002 0.03891 -0.00019 0.03873 2.12560 D41 -1.04498 -0.00018 0.03199 -0.00206 0.02992 -1.01505 D42 -3.13489 -0.00011 -0.01021 0.00320 -0.00700 3.14130 D43 -0.00330 0.00009 -0.00310 0.00515 0.00204 -0.00126 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.077136 0.001800 NO RMS Displacement 0.014217 0.001200 NO Predicted change in Energy=-6.827403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034863 0.047875 0.128471 2 6 0 -0.022691 -0.001902 1.634728 3 6 0 1.145230 -0.153014 2.393744 4 6 0 1.109655 -0.200911 3.775696 5 6 0 -0.110865 -0.097716 4.446995 6 6 0 -1.285221 0.053202 3.717426 7 6 0 -1.225748 0.098970 2.322860 8 1 0 -2.150138 0.217047 1.767957 9 1 0 -2.246354 0.136196 4.205772 10 8 0 -0.040902 -0.156258 5.815996 11 6 0 -1.241860 -0.058117 6.541850 12 6 0 -1.004733 -0.137973 8.035687 13 8 0 0.278647 -0.300308 8.391104 14 1 0 0.294135 -0.335713 9.361313 15 8 0 -1.912749 -0.060375 8.823556 16 1 0 -1.754193 0.892297 6.352680 17 1 0 -1.937128 -0.866430 6.286869 18 1 0 2.015331 -0.317820 4.357647 19 1 0 2.102716 -0.234792 1.890011 20 1 0 -0.959823 0.173646 -0.301765 21 1 0 0.655439 0.878339 -0.219751 22 1 0 0.462415 -0.869992 -0.284864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508178 0.000000 3 C 2.530757 1.401063 0.000000 4 C 3.810422 2.430134 1.383239 0.000000 5 C 4.323434 2.815279 2.407628 1.396768 0.000000 6 C 3.824035 2.436113 2.775202 2.409024 1.390740 7 C 2.531224 1.389621 2.385383 2.766724 2.406989 8 H 2.736926 2.142831 3.374612 3.851228 3.381561 9 H 4.672916 3.402061 3.856155 3.400206 2.161762 10 O 5.691692 4.184156 3.621979 2.342777 1.372038 11 C 6.540083 5.056617 4.786855 3.633403 2.380994 12 C 7.977428 6.477283 6.037722 4.756272 3.698558 13 O 8.273559 6.769673 6.061435 4.690677 3.968471 14 H 9.244443 7.740279 7.021735 5.646447 4.936719 15 O 8.911196 7.433370 7.120555 5.885199 4.733125 16 H 6.531045 5.104582 5.017220 4.004694 2.704124 17 H 6.530740 5.104399 5.016604 4.003972 2.703941 18 H 4.684220 3.415790 2.154333 1.082860 2.139425 19 H 2.731107 2.153314 1.084996 2.131461 3.384804 20 H 1.091019 2.158482 3.435655 4.587889 4.831676 21 H 1.093638 2.161892 2.852006 4.163494 4.828915 22 H 1.093676 2.161884 2.855737 4.165901 4.828618 6 7 8 9 10 6 C 0.000000 7 C 1.396583 0.000000 8 H 2.139008 1.084600 0.000000 9 H 1.081272 2.142051 2.441053 0.000000 10 O 2.448714 3.697431 4.579831 2.746337 0.000000 11 C 2.826950 4.221944 4.867313 2.550299 1.406696 12 C 4.331582 5.722008 6.381413 4.035472 2.419986 13 O 4.941045 6.264680 7.073382 4.907461 2.598854 14 H 5.873592 7.213793 7.996191 5.766835 3.565631 15 O 5.145800 6.538838 7.065040 4.633990 3.543786 16 H 2.805099 4.141022 4.651066 2.328760 2.079149 17 H 2.805842 4.141428 4.651867 2.330632 2.078879 18 H 3.382482 3.849502 4.933935 4.288492 2.526061 19 H 3.860117 3.373045 4.278531 4.941133 4.473771 20 H 4.034140 2.639120 2.387988 4.687693 6.195181 21 H 4.466360 3.257476 3.501365 5.343822 6.163240 22 H 4.463725 3.254076 3.495878 5.340006 6.163055 11 12 13 14 15 11 C 0.000000 12 C 1.514647 0.000000 13 O 2.406312 1.341544 0.000000 14 H 3.222687 1.866399 0.970978 0.000000 15 O 2.378294 1.204679 2.246508 2.288084 0.000000 16 H 1.096156 2.110843 3.116074 3.841293 2.652914 17 H 1.096259 2.111486 3.107726 3.835675 2.661785 18 H 3.930328 4.762469 4.391487 5.291457 5.953188 19 H 5.732103 6.887303 6.752461 7.687750 8.014264 20 H 6.853344 8.343395 8.793431 9.757405 9.177926 21 H 7.084909 8.481823 8.699311 9.664432 9.447654 22 H 7.082917 8.480563 8.696593 9.662427 9.447762 16 17 18 19 20 16 H 0.000000 17 H 1.769440 0.000000 18 H 4.433266 4.432246 0.000000 19 H 6.005122 6.004304 2.470578 0.000000 20 H 6.740113 6.741438 5.550064 3.788121 0.000000 21 H 7.000240 7.218152 4.922669 2.790119 1.764197 22 H 7.216370 6.996106 4.926393 2.797169 1.764151 21 22 21 H 0.000000 22 H 1.760159 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.607964 -0.242791 0.001069 2 6 0 3.107699 -0.088506 0.000026 3 6 0 2.516051 1.181500 -0.003747 4 6 0 1.141953 1.340262 -0.004339 5 6 0 0.309248 0.218855 -0.001133 6 6 0 0.870843 -1.053449 0.002416 7 6 0 2.260717 -1.190168 0.003033 8 1 0 2.683578 -2.188937 0.005810 9 1 0 0.255026 -1.942219 0.004738 10 8 0 -1.037528 0.480925 -0.001988 11 6 0 -1.921619 -0.613222 0.002088 12 6 0 -3.369106 -0.167204 -0.000230 13 8 0 -3.545339 1.162675 0.009942 14 1 0 -4.504422 1.314163 0.006950 15 8 0 -4.274135 -0.962243 -0.009517 16 1 0 -1.784616 -1.249311 -0.880056 17 1 0 -1.784418 -1.242262 0.889369 18 1 0 0.689729 2.324167 -0.007286 19 1 0 3.146617 2.064448 -0.006307 20 1 0 4.897766 -1.294615 -0.000945 21 1 0 5.057964 0.228003 -0.877507 22 1 0 5.056295 0.224056 0.882647 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5311474 0.3751065 0.3405223 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.4252166959 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.77D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 8.70D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000372 -0.000002 0.000056 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.837094709 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0039 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 -0.000001003 -0.000003977 0.000026450 2 6 -0.000040865 0.000005036 0.000015284 3 6 -0.000003474 0.000002385 0.000039824 4 6 -0.000000745 -0.000002400 -0.000023478 5 6 -0.000052184 0.000008512 -0.000051556 6 6 0.000006475 -0.000017705 -0.000043543 7 6 0.000020801 0.000010038 -0.000033289 8 1 0.000005281 -0.000001304 0.000000005 9 1 0.000013793 -0.000000780 -0.000032311 10 8 0.000068554 -0.000009924 -0.000000051 11 6 -0.000003306 0.000061224 0.000064927 12 6 -0.000357769 0.000048857 0.000042278 13 8 0.000329436 -0.000021310 0.000055843 14 1 -0.000021597 -0.000019466 -0.000022328 15 8 -0.000020714 -0.000017286 -0.000020667 16 1 0.000045073 -0.000030096 -0.000017021 17 1 0.000022396 -0.000010727 0.000015538 18 1 -0.000002714 -0.000001956 0.000000370 19 1 -0.000010637 0.000001092 -0.000001528 20 1 -0.000000191 -0.000000633 -0.000005176 21 1 0.000001312 0.000001899 -0.000003737 22 1 0.000002075 -0.000001479 -0.000005835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357769 RMS 0.000065048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308770 RMS 0.000044249 Search for a local minimum. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -6.72D-06 DEPred=-6.83D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 2.2542D+00 2.6785D-01 Trust test= 9.84D-01 RLast= 8.93D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00034 0.00237 0.00374 0.01077 0.01132 Eigenvalues --- 0.01543 0.01760 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01899 0.01939 0.04439 Eigenvalues --- 0.05936 0.06764 0.06852 0.06866 0.10873 Eigenvalues --- 0.14430 0.14919 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16034 0.16736 0.18855 Eigenvalues --- 0.21954 0.22650 0.23094 0.23684 0.24975 Eigenvalues --- 0.25133 0.25698 0.27054 0.28252 0.28884 Eigenvalues --- 0.31984 0.34566 0.34689 0.34791 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34823 0.34915 Eigenvalues --- 0.36889 0.38201 0.38591 0.41031 0.41131 Eigenvalues --- 0.41774 0.42482 0.45038 0.49769 0.83946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.19409413D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94364 0.22433 -0.20813 0.06822 -0.01295 RFO-DIIS coefs: -0.01510 Iteration 1 RMS(Cart)= 0.00385471 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85004 -0.00001 -0.00000 -0.00005 -0.00006 2.84998 R2 2.06173 0.00000 -0.00001 0.00002 0.00001 2.06174 R3 2.06668 0.00000 -0.00000 0.00002 0.00001 2.06669 R4 2.06675 0.00000 -0.00000 0.00002 0.00002 2.06676 R5 2.64762 -0.00001 -0.00007 0.00007 0.00000 2.64763 R6 2.62600 -0.00006 -0.00007 -0.00005 -0.00012 2.62589 R7 2.61394 -0.00003 -0.00005 -0.00003 -0.00007 2.61387 R8 2.05034 -0.00001 -0.00002 -0.00000 -0.00002 2.05033 R9 2.63951 -0.00001 -0.00005 0.00004 -0.00001 2.63950 R10 2.04631 -0.00000 -0.00001 0.00001 -0.00000 2.04631 R11 2.62812 0.00004 0.00002 0.00008 0.00010 2.62822 R12 2.59278 0.00012 0.00018 0.00008 0.00026 2.59303 R13 2.63916 0.00000 -0.00005 0.00006 0.00001 2.63917 R14 2.04331 -0.00003 -0.00004 -0.00002 -0.00006 2.04325 R15 2.04960 -0.00000 -0.00002 0.00001 -0.00001 2.04959 R16 2.65827 0.00007 0.00002 0.00004 0.00006 2.65833 R17 2.86227 0.00004 0.00010 -0.00006 0.00004 2.86231 R18 2.07143 -0.00004 0.00011 -0.00006 0.00005 2.07148 R19 2.07163 -0.00001 -0.00008 -0.00012 -0.00020 2.07143 R20 2.53515 0.00031 0.00014 0.00056 0.00070 2.53585 R21 2.27651 0.00000 0.00015 -0.00022 -0.00007 2.27644 R22 1.83488 -0.00002 0.00000 -0.00008 -0.00007 1.83481 A1 1.94213 0.00000 0.00000 0.00004 0.00004 1.94217 A2 1.94413 0.00000 0.00001 0.00002 0.00002 1.94415 A3 1.94407 0.00001 0.00001 0.00003 0.00004 1.94412 A4 1.87994 -0.00000 -0.00000 -0.00003 -0.00003 1.87990 A5 1.87982 -0.00000 -0.00001 -0.00003 -0.00004 1.87978 A6 1.87038 -0.00000 -0.00001 -0.00004 -0.00004 1.87034 A7 2.10924 -0.00000 0.00002 -0.00002 -0.00001 2.10923 A8 2.12375 0.00000 0.00001 0.00001 0.00002 2.12378 A9 2.05019 0.00000 -0.00003 0.00001 -0.00002 2.05017 A10 2.12179 0.00002 0.00003 0.00004 0.00006 2.12185 A11 2.08546 -0.00002 -0.00001 -0.00005 -0.00006 2.08540 A12 2.07593 -0.00000 -0.00001 0.00001 0.00000 2.07593 A13 2.09448 0.00001 0.00003 0.00000 0.00003 2.09451 A14 2.11665 -0.00000 -0.00000 0.00001 0.00000 2.11665 A15 2.07205 -0.00001 -0.00002 -0.00001 -0.00003 2.07202 A16 2.08720 -0.00004 -0.00007 -0.00007 -0.00013 2.08707 A17 2.01732 -0.00007 -0.00008 -0.00020 -0.00027 2.01705 A18 2.17866 0.00012 0.00014 0.00026 0.00040 2.17907 A19 2.08453 0.00002 0.00002 0.00007 0.00009 2.08462 A20 2.11998 0.00001 0.00003 0.00005 0.00009 2.12007 A21 2.07868 -0.00003 -0.00005 -0.00012 -0.00018 2.07850 A22 2.12818 -0.00001 0.00002 -0.00005 -0.00003 2.12814 A23 2.08566 0.00000 -0.00003 0.00004 0.00001 2.08567 A24 2.06935 0.00001 0.00001 0.00002 0.00002 2.06937 A25 2.05821 0.00004 0.00030 -0.00027 0.00004 2.05825 A26 1.95150 0.00015 0.00082 -0.00003 0.00078 1.95228 A27 1.95032 -0.00006 -0.00002 -0.00043 -0.00045 1.94987 A28 1.94981 -0.00005 0.00012 -0.00015 -0.00003 1.94978 A29 1.86407 0.00000 -0.00041 0.00058 0.00017 1.86424 A30 1.86483 -0.00007 -0.00020 -0.00030 -0.00051 1.86432 A31 1.87836 0.00002 -0.00037 0.00039 0.00001 1.87837 A32 2.00142 -0.00004 0.00063 -0.00062 -0.00000 2.00142 A33 2.12190 -0.00001 -0.00058 0.00034 -0.00024 2.12166 A34 2.15987 0.00005 -0.00004 0.00028 0.00024 2.16011 A35 1.85917 -0.00003 -0.00017 -0.00017 -0.00034 1.85883 D1 -3.13662 -0.00000 0.00003 -0.00018 -0.00015 -3.13677 D2 0.00522 0.00000 0.00023 -0.00040 -0.00016 0.00506 D3 -1.03856 -0.00000 0.00003 -0.00018 -0.00015 -1.03871 D4 2.10328 0.00000 0.00024 -0.00040 -0.00016 2.10312 D5 1.04869 -0.00000 0.00003 -0.00019 -0.00016 1.04854 D6 -2.09265 -0.00000 0.00024 -0.00041 -0.00017 -2.09282 D7 -3.14124 0.00000 0.00006 -0.00003 0.00002 -3.14122 D8 0.00039 0.00000 0.00010 -0.00009 0.00001 0.00040 D9 0.00011 0.00000 -0.00014 0.00018 0.00004 0.00015 D10 -3.14144 -0.00000 -0.00010 0.00012 0.00002 -3.14142 D11 3.14131 -0.00000 -0.00005 -0.00010 -0.00015 3.14116 D12 -0.00043 -0.00000 -0.00002 0.00004 0.00002 -0.00041 D13 -0.00004 -0.00000 0.00015 -0.00031 -0.00016 -0.00020 D14 3.14140 0.00000 0.00018 -0.00017 0.00001 3.14141 D15 0.00000 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 D16 -3.14157 -0.00000 0.00006 -0.00004 0.00002 -3.14154 D17 3.14156 -0.00000 -0.00008 0.00008 -0.00000 3.14155 D18 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 D19 -0.00019 0.00000 0.00021 -0.00009 0.00012 -0.00007 D20 3.14156 0.00000 -0.00012 0.00022 0.00009 -3.14153 D21 3.14138 0.00000 0.00012 -0.00004 0.00008 3.14146 D22 -0.00005 0.00000 -0.00022 0.00028 0.00006 0.00000 D23 0.00026 -0.00000 -0.00020 -0.00004 -0.00024 0.00002 D24 -3.14136 -0.00000 -0.00038 0.00031 -0.00008 -3.14143 D25 -3.14151 -0.00000 0.00016 -0.00038 -0.00022 3.14146 D26 0.00006 0.00000 -0.00002 -0.00004 -0.00005 0.00001 D27 -3.14083 -0.00001 -0.00111 0.00020 -0.00091 3.14145 D28 0.00094 -0.00001 -0.00146 0.00054 -0.00093 0.00001 D29 -0.00015 0.00000 0.00002 0.00024 0.00027 0.00012 D30 -3.14159 0.00000 -0.00001 0.00011 0.00010 -3.14149 D31 3.14147 0.00000 0.00020 -0.00009 0.00011 3.14158 D32 0.00003 -0.00000 0.00016 -0.00022 -0.00006 -0.00003 D33 -3.14103 -0.00004 0.00030 -0.00080 -0.00049 -3.14152 D34 -1.05254 0.00002 0.00032 -0.00037 -0.00005 -1.05259 D35 1.05306 -0.00002 -0.00008 -0.00028 -0.00036 1.05270 D36 -0.01278 0.00001 0.01263 0.00033 0.01296 0.00018 D37 3.12975 0.00003 0.01228 -0.00010 0.01218 -3.14126 D38 -2.15129 -0.00001 0.01243 0.00050 0.01293 -2.13836 D39 0.99124 0.00001 0.01207 0.00006 0.01214 1.00338 D40 2.12560 -0.00001 0.01315 -0.00008 0.01307 2.13867 D41 -1.01505 0.00001 0.01279 -0.00051 0.01228 -1.00277 D42 3.14130 0.00003 0.00054 -0.00022 0.00031 -3.14158 D43 -0.00126 0.00001 0.00090 0.00022 0.00112 -0.00014 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.024764 0.001800 NO RMS Displacement 0.003856 0.001200 NO Predicted change in Energy=-5.837965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034932 0.048693 0.128295 2 6 0 -0.022787 -0.001831 1.634490 3 6 0 1.144929 -0.154514 2.393507 4 6 0 1.109291 -0.203152 3.775393 5 6 0 -0.111109 -0.099122 4.446771 6 6 0 -1.285288 0.053239 3.717120 7 6 0 -1.225724 0.099881 2.322582 8 1 0 -2.149970 0.219171 1.767705 9 1 0 -2.246415 0.136857 4.205304 10 8 0 -0.040790 -0.158436 5.815859 11 6 0 -1.241323 -0.058420 6.542221 12 6 0 -1.005029 -0.139988 8.036118 13 8 0 0.279963 -0.289688 8.392645 14 1 0 0.294380 -0.327935 9.362724 15 8 0 -1.914771 -0.073480 8.822949 16 1 0 -1.751601 0.893202 6.353412 17 1 0 -1.938233 -0.865056 6.286854 18 1 0 2.014846 -0.321255 4.357291 19 1 0 2.102331 -0.236959 1.889743 20 1 0 -0.959598 0.175536 -0.302001 21 1 0 0.656244 0.878811 -0.219464 22 1 0 0.461747 -0.869305 -0.285535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508147 0.000000 3 C 2.530726 1.401064 0.000000 4 C 3.810381 2.430144 1.383201 0.000000 5 C 4.323473 2.815350 2.407611 1.396763 0.000000 6 C 3.823960 2.436040 2.775080 2.408971 1.390792 7 C 2.531160 1.389559 2.385318 2.766728 2.407104 8 H 2.736883 2.142778 3.374556 3.851227 3.381665 9 H 4.672721 3.401888 3.855998 3.400175 2.161833 10 O 5.691838 4.184339 3.621938 2.342688 1.372175 11 C 6.540547 5.057060 4.786988 3.633410 2.381166 12 C 7.978144 6.478019 6.038343 4.756901 3.699212 13 O 8.274904 6.771055 6.062681 4.691939 3.969783 14 H 9.245747 7.741611 7.023068 5.647824 4.937952 15 O 8.911414 7.433619 7.120819 5.885541 4.733370 16 H 6.531232 5.104715 5.016816 4.004107 2.703923 17 H 6.531169 5.104761 5.016862 4.004117 2.703875 18 H 4.684157 3.415791 2.154299 1.082859 2.139400 19 H 2.731014 2.153269 1.084986 2.131419 3.384776 20 H 1.091024 2.158488 3.435656 4.587903 4.831792 21 H 1.093645 2.161887 2.852050 4.163505 4.828968 22 H 1.093684 2.161892 2.855684 4.165839 4.828672 6 7 8 9 10 6 C 0.000000 7 C 1.396589 0.000000 8 H 2.139024 1.084597 0.000000 9 H 1.081240 2.141920 2.440894 0.000000 10 O 2.449140 3.697808 4.580259 2.746974 0.000000 11 C 2.827649 4.222636 4.868131 2.551376 1.406728 12 C 4.332393 5.722826 6.382232 4.036436 2.420671 13 O 4.942484 6.266142 7.074839 4.909008 2.599988 14 H 5.874818 7.215078 7.997405 5.768072 3.566696 15 O 5.146047 6.539084 7.065227 4.634315 3.544237 16 H 2.805891 4.141678 4.652067 2.330508 2.078889 17 H 2.805911 4.141766 4.652213 2.330591 2.078807 18 H 3.382447 3.849505 4.933934 4.288509 2.525781 19 H 3.859985 3.372945 4.278436 4.940967 4.473647 20 H 4.034150 2.639125 2.388007 4.687558 6.195479 21 H 4.466296 3.257380 3.501257 5.343640 6.163348 22 H 4.463683 3.254097 3.495946 5.339863 6.163188 11 12 13 14 15 11 C 0.000000 12 C 1.514667 0.000000 13 O 2.406630 1.341912 0.000000 14 H 3.222772 1.866459 0.970939 0.000000 15 O 2.378126 1.204640 2.246946 2.288329 0.000000 16 H 1.096182 2.111007 3.112066 3.838381 2.657012 17 H 1.096155 2.111046 3.112202 3.838494 2.656864 18 H 3.930094 4.763010 4.392596 5.292864 5.953603 19 H 5.732142 6.887889 6.753632 7.689110 8.014561 20 H 6.854012 8.344211 8.794875 9.758732 9.178186 21 H 7.085163 8.482476 8.699161 9.664652 9.448926 22 H 7.083518 8.481347 8.699415 9.664885 9.446993 16 17 18 19 20 16 H 0.000000 17 H 1.769387 0.000000 18 H 4.432327 4.432354 0.000000 19 H 6.004531 6.004602 2.470537 0.000000 20 H 6.740686 6.741926 5.550056 3.788048 0.000000 21 H 7.000044 7.218348 4.922666 2.790136 1.764186 22 H 7.216714 6.996872 4.926288 2.797001 1.764138 21 22 21 H 0.000000 22 H 1.760143 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.608211 -0.242679 0.000211 2 6 0 3.107963 -0.088530 -0.000140 3 6 0 2.516208 1.181434 -0.000081 4 6 0 1.142145 1.340161 0.000040 5 6 0 0.309434 0.218761 0.000090 6 6 0 0.871208 -1.053525 -0.000072 7 6 0 2.261092 -1.190202 -0.000256 8 1 0 2.684006 -2.188948 -0.000479 9 1 0 0.255595 -1.942402 -0.000185 10 8 0 -1.037404 0.481236 0.000130 11 6 0 -1.921862 -0.612665 0.000006 12 6 0 -3.369577 -0.167312 -0.000033 13 8 0 -3.546444 1.162893 -0.000168 14 1 0 -4.505616 1.313595 -0.000163 15 8 0 -4.274043 -0.962987 0.000206 16 1 0 -1.784669 -1.245146 -0.884732 17 1 0 -1.784663 -1.245222 0.884655 18 1 0 0.689898 2.324059 0.000038 19 1 0 3.146750 2.064390 -0.000155 20 1 0 4.898153 -1.294460 -0.004792 21 1 0 5.058043 0.230609 -0.877120 22 1 0 5.056699 0.221743 0.883000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5307563 0.3750316 0.3404550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.3844170643 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.77D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 8.70D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000124 -0.000000 -0.000018 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.837095216 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0039 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 0.000003158 -0.000000990 -0.000001185 2 6 -0.000007749 0.000009232 0.000005978 3 6 0.000008527 -0.000006369 0.000008652 4 6 0.000002167 -0.000002332 -0.000010507 5 6 -0.000037348 0.000011128 -0.000015651 6 6 0.000020282 0.000002295 0.000026347 7 6 0.000007384 -0.000009347 -0.000007748 8 1 0.000000967 -0.000001405 0.000004731 9 1 -0.000003936 0.000000184 0.000000402 10 8 0.000052796 -0.000001627 0.000002221 11 6 -0.000032238 0.000016603 -0.000011934 12 6 -0.000109797 -0.000017673 -0.000018778 13 8 0.000030397 0.000006455 -0.000013599 14 1 0.000010298 -0.000003058 0.000021589 15 8 0.000043511 0.000006051 0.000012610 16 1 0.000013997 -0.000000991 -0.000004473 17 1 0.000000077 -0.000009849 0.000004496 18 1 -0.000001143 0.000000498 -0.000000523 19 1 -0.000002258 0.000000272 -0.000002494 20 1 0.000000323 -0.000000748 -0.000000264 21 1 0.000000111 0.000000902 -0.000000474 22 1 0.000000474 0.000000769 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109797 RMS 0.000019370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065941 RMS 0.000012679 Search for a local minimum. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -5.07D-07 DEPred=-5.84D-07 R= 8.69D-01 Trust test= 8.69D-01 RLast= 3.10D-02 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 0 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00037 0.00237 0.00372 0.01072 0.01130 Eigenvalues --- 0.01546 0.01760 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01774 0.01874 0.01940 0.04445 Eigenvalues --- 0.05943 0.06726 0.06852 0.06866 0.10872 Eigenvalues --- 0.14428 0.14826 0.15982 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16023 0.16799 0.18763 Eigenvalues --- 0.21952 0.22854 0.23032 0.23423 0.24848 Eigenvalues --- 0.24990 0.26077 0.26937 0.28245 0.28821 Eigenvalues --- 0.32006 0.34583 0.34685 0.34799 0.34801 Eigenvalues --- 0.34812 0.34813 0.34813 0.34821 0.34911 Eigenvalues --- 0.36775 0.38174 0.38251 0.40989 0.41102 Eigenvalues --- 0.41716 0.41810 0.45007 0.50103 0.84025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-8.41993741D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03074 -0.01263 0.02783 -0.06646 0.00187 RFO-DIIS coefs: 0.01235 0.00631 Iteration 1 RMS(Cart)= 0.00029195 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 0.00000 -0.00001 0.00001 -0.00000 2.84998 R2 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R3 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R4 2.06676 -0.00000 0.00000 -0.00000 0.00000 2.06676 R5 2.64763 -0.00000 -0.00004 0.00003 -0.00000 2.64763 R6 2.62589 -0.00000 -0.00004 0.00003 -0.00001 2.62588 R7 2.61387 -0.00001 -0.00002 0.00000 -0.00002 2.61385 R8 2.05033 -0.00000 -0.00001 0.00001 -0.00000 2.05032 R9 2.63950 0.00001 -0.00003 0.00005 0.00002 2.63952 R10 2.04631 -0.00000 -0.00001 0.00000 -0.00000 2.04630 R11 2.62822 -0.00003 0.00001 -0.00007 -0.00006 2.62815 R12 2.59303 -0.00001 0.00013 -0.00012 0.00001 2.59304 R13 2.63917 0.00000 -0.00003 0.00003 0.00000 2.63917 R14 2.04325 0.00000 -0.00003 0.00003 0.00001 2.04326 R15 2.04959 -0.00000 -0.00001 0.00000 -0.00001 2.04958 R16 2.65833 0.00003 0.00018 -0.00000 0.00018 2.65851 R17 2.86231 -0.00000 0.00012 -0.00007 0.00005 2.86236 R18 2.07148 -0.00001 0.00000 -0.00002 -0.00002 2.07147 R19 2.07143 0.00001 -0.00008 0.00004 -0.00003 2.07140 R20 2.53585 0.00004 0.00029 -0.00010 0.00020 2.53604 R21 2.27644 -0.00002 0.00002 -0.00007 -0.00005 2.27639 R22 1.83481 0.00002 -0.00001 0.00005 0.00005 1.83486 A1 1.94217 0.00000 0.00001 -0.00000 0.00001 1.94218 A2 1.94415 0.00000 0.00001 -0.00000 0.00001 1.94416 A3 1.94412 -0.00000 0.00002 -0.00001 0.00000 1.94412 A4 1.87990 -0.00000 -0.00001 0.00000 -0.00001 1.87990 A5 1.87978 -0.00000 -0.00001 0.00000 -0.00001 1.87977 A6 1.87034 0.00000 -0.00002 0.00001 -0.00001 1.87033 A7 2.10923 -0.00000 0.00001 -0.00002 -0.00002 2.10922 A8 2.12378 0.00000 0.00001 0.00001 0.00002 2.12379 A9 2.05017 0.00000 -0.00002 0.00002 -0.00000 2.05017 A10 2.12185 -0.00001 0.00002 -0.00004 -0.00002 2.12184 A11 2.08540 -0.00000 -0.00001 0.00000 -0.00001 2.08539 A12 2.07593 0.00001 -0.00001 0.00004 0.00003 2.07596 A13 2.09451 0.00000 0.00001 -0.00000 0.00001 2.09452 A14 2.11665 -0.00000 -0.00001 0.00000 -0.00000 2.11665 A15 2.07202 -0.00000 -0.00001 0.00000 -0.00000 2.07201 A16 2.08707 0.00001 -0.00004 0.00005 0.00001 2.08707 A17 2.01705 0.00000 -0.00006 0.00006 -0.00000 2.01705 A18 2.17907 -0.00001 0.00011 -0.00011 -0.00001 2.17906 A19 2.08462 -0.00000 0.00002 -0.00003 -0.00001 2.08461 A20 2.12007 0.00000 0.00001 0.00000 0.00002 2.12009 A21 2.07850 0.00000 -0.00004 0.00003 -0.00001 2.07849 A22 2.12814 0.00000 0.00000 0.00001 0.00001 2.12816 A23 2.08567 0.00000 -0.00001 0.00002 0.00001 2.08568 A24 2.06937 -0.00001 0.00001 -0.00003 -0.00003 2.06934 A25 2.05825 -0.00004 0.00015 -0.00028 -0.00013 2.05812 A26 1.95228 -0.00003 -0.00016 -0.00011 -0.00027 1.95201 A27 1.94987 -0.00000 -0.00012 -0.00000 -0.00013 1.94974 A28 1.94978 0.00001 -0.00005 0.00005 0.00001 1.94978 A29 1.86424 0.00001 0.00001 0.00008 0.00009 1.86433 A30 1.86432 0.00000 0.00017 -0.00007 0.00011 1.86443 A31 1.87837 0.00001 0.00017 0.00006 0.00024 1.87861 A32 2.00142 -0.00005 -0.00017 -0.00015 -0.00032 2.00110 A33 2.12166 0.00007 0.00019 0.00022 0.00042 2.12208 A34 2.16011 -0.00002 -0.00003 -0.00007 -0.00010 2.16001 A35 1.85883 0.00002 0.00002 0.00008 0.00010 1.85893 D1 -3.13677 -0.00000 -0.00002 -0.00028 -0.00031 -3.13708 D2 0.00506 0.00000 0.00001 -0.00018 -0.00017 0.00489 D3 -1.03871 -0.00000 -0.00002 -0.00028 -0.00030 -1.03901 D4 2.10312 0.00000 0.00001 -0.00018 -0.00016 2.10296 D5 1.04854 -0.00000 -0.00002 -0.00028 -0.00031 1.04823 D6 -2.09282 0.00000 0.00001 -0.00018 -0.00016 -2.09299 D7 -3.14122 -0.00000 0.00002 -0.00000 0.00001 -3.14121 D8 0.00040 0.00000 0.00003 0.00001 0.00004 0.00043 D9 0.00015 -0.00000 -0.00002 -0.00011 -0.00012 0.00002 D10 -3.14142 -0.00000 -0.00001 -0.00009 -0.00010 -3.14152 D11 3.14116 0.00000 -0.00002 0.00009 0.00006 3.14123 D12 -0.00041 0.00000 -0.00001 -0.00000 -0.00001 -0.00042 D13 -0.00020 0.00000 0.00001 0.00019 0.00020 -0.00000 D14 3.14141 0.00000 0.00003 0.00010 0.00012 3.14153 D15 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00004 D16 -3.14154 -0.00000 0.00003 -0.00002 0.00001 -3.14153 D17 3.14155 -0.00000 -0.00001 -0.00004 -0.00005 3.14151 D18 0.00002 -0.00000 0.00002 -0.00003 -0.00001 0.00001 D19 -0.00007 0.00000 0.00003 0.00007 0.00010 0.00003 D20 -3.14153 -0.00000 0.00001 -0.00010 -0.00010 3.14156 D21 3.14146 0.00000 0.00000 0.00007 0.00007 3.14152 D22 0.00000 -0.00000 -0.00002 -0.00011 -0.00013 -0.00013 D23 0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00000 D24 -3.14143 -0.00000 -0.00004 -0.00010 -0.00014 -3.14158 D25 3.14146 0.00000 -0.00001 0.00020 0.00019 -3.14153 D26 0.00001 0.00000 -0.00002 0.00009 0.00007 0.00008 D27 3.14145 0.00000 -0.00026 0.00021 -0.00005 3.14140 D28 0.00001 -0.00000 -0.00028 0.00003 -0.00026 -0.00025 D29 0.00012 -0.00000 0.00001 -0.00014 -0.00013 -0.00001 D30 -3.14149 -0.00000 0.00000 -0.00005 -0.00005 -3.14154 D31 3.14158 -0.00000 0.00002 -0.00003 -0.00001 3.14157 D32 -0.00003 0.00000 0.00001 0.00006 0.00006 0.00003 D33 -3.14152 -0.00000 0.00022 -0.00018 0.00003 -3.14149 D34 -1.05259 -0.00001 0.00004 -0.00017 -0.00013 -1.05273 D35 1.05270 0.00001 0.00014 -0.00006 0.00008 1.05278 D36 0.00018 0.00000 -0.00007 0.00009 0.00003 0.00021 D37 -3.14126 -0.00001 -0.00017 -0.00007 -0.00025 -3.14150 D38 -2.13836 0.00001 0.00018 0.00012 0.00030 -2.13807 D39 1.00338 0.00000 0.00007 -0.00005 0.00003 1.00340 D40 2.13867 -0.00000 -0.00011 0.00004 -0.00006 2.13861 D41 -1.00277 -0.00001 -0.00022 -0.00012 -0.00034 -1.00311 D42 -3.14158 -0.00000 0.00004 -0.00016 -0.00012 3.14149 D43 -0.00014 0.00001 0.00015 0.00000 0.00016 0.00002 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.775010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 -DE/DX = 0.0 ! ! R2 R(1,20) 1.091 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4011 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3832 -DE/DX = 0.0 ! ! R8 R(3,19) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3722 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0812 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4067 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5147 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0962 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0962 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3419 -DE/DX = 0.0 ! ! R21 R(12,15) 1.2046 -DE/DX = 0.0 ! ! R22 R(13,14) 0.9709 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.278 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.3916 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.3896 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.7106 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.7034 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.1625 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8503 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6834 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.4663 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5732 -DE/DX = 0.0 ! ! A11 A(2,3,19) 119.4846 -DE/DX = 0.0 ! ! A12 A(4,3,19) 118.9422 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0068 -DE/DX = 0.0 ! ! A14 A(3,4,18) 121.2753 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.7179 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5801 -DE/DX = 0.0 ! ! A17 A(4,5,10) 115.5685 -DE/DX = 0.0 ! ! A18 A(6,5,10) 124.8514 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.44 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4708 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0892 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.9337 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.5662 -DE/DX = 0.0 ! ! A25 A(5,10,11) 117.9291 -DE/DX = 0.0 ! ! A26 A(10,11,12) 111.8576 -DE/DX = 0.0 ! ! A27 A(10,11,16) 111.7191 -DE/DX = 0.0 ! ! A28 A(10,11,17) 111.714 -DE/DX = 0.0 ! ! A29 A(12,11,16) 106.8131 -DE/DX = 0.0 ! ! A30 A(12,11,17) 106.8176 -DE/DX = 0.0 ! ! A31 A(16,11,17) 107.6228 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.6729 -DE/DX = 0.0 ! ! A33 A(11,12,15) 121.5622 -DE/DX = 0.0001 ! ! A34 A(13,12,15) 123.7649 -DE/DX = 0.0 ! ! A35 A(12,13,14) 106.5029 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -179.7236 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) 0.2898 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.5135 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 120.4999 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 60.0766 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -119.9099 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9786 -DE/DX = 0.0 ! ! D8 D(1,2,3,19) 0.0228 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0085 -DE/DX = 0.0 ! ! D10 D(7,2,3,19) -179.99 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.9753 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.0236 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.0117 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9894 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0007 -DE/DX = 0.0 ! ! D16 D(2,3,4,18) -179.9971 -DE/DX = 0.0 ! ! D17 D(19,3,4,5) 179.9978 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) 0.0014 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0043 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0037 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) 179.9922 -DE/DX = 0.0 ! ! D22 D(18,4,5,10) 0.0002 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0012 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.9909 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -180.0076 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0003 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9919 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0004 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.007 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.9941 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 179.9993 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) -0.0018 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -179.9959 -DE/DX = 0.0 ! ! D34 D(5,10,11,16) -60.3091 -DE/DX = 0.0 ! ! D35 D(5,10,11,17) 60.3151 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 0.0104 -DE/DX = 0.0 ! ! D37 D(10,11,12,15) -179.9809 -DE/DX = 0.0 ! ! D38 D(16,11,12,13) -122.5192 -DE/DX = 0.0 ! ! D39 D(16,11,12,15) 57.4894 -DE/DX = 0.0 ! ! D40 D(17,11,12,13) 122.5368 -DE/DX = 0.0 ! ! D41 D(17,11,12,15) -57.4545 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) 180.001 -DE/DX = 0.0 ! ! D43 D(15,12,13,14) -0.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034932 0.048693 0.128295 2 6 0 -0.022787 -0.001831 1.634490 3 6 0 1.144929 -0.154514 2.393507 4 6 0 1.109291 -0.203152 3.775393 5 6 0 -0.111109 -0.099122 4.446771 6 6 0 -1.285288 0.053239 3.717120 7 6 0 -1.225724 0.099881 2.322582 8 1 0 -2.149970 0.219171 1.767705 9 1 0 -2.246415 0.136857 4.205304 10 8 0 -0.040790 -0.158436 5.815859 11 6 0 -1.241323 -0.058420 6.542221 12 6 0 -1.005029 -0.139988 8.036118 13 8 0 0.279963 -0.289688 8.392645 14 1 0 0.294380 -0.327935 9.362724 15 8 0 -1.914771 -0.073480 8.822949 16 1 0 -1.751601 0.893202 6.353412 17 1 0 -1.938233 -0.865056 6.286854 18 1 0 2.014846 -0.321255 4.357291 19 1 0 2.102331 -0.236959 1.889743 20 1 0 -0.959598 0.175536 -0.302001 21 1 0 0.656244 0.878811 -0.219464 22 1 0 0.461747 -0.869305 -0.285535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508147 0.000000 3 C 2.530726 1.401064 0.000000 4 C 3.810381 2.430144 1.383201 0.000000 5 C 4.323473 2.815350 2.407611 1.396763 0.000000 6 C 3.823960 2.436040 2.775080 2.408971 1.390792 7 C 2.531160 1.389559 2.385318 2.766728 2.407104 8 H 2.736883 2.142778 3.374556 3.851227 3.381665 9 H 4.672721 3.401888 3.855998 3.400175 2.161833 10 O 5.691838 4.184339 3.621938 2.342688 1.372175 11 C 6.540547 5.057060 4.786988 3.633410 2.381166 12 C 7.978144 6.478019 6.038343 4.756901 3.699212 13 O 8.274904 6.771055 6.062681 4.691939 3.969783 14 H 9.245747 7.741611 7.023068 5.647824 4.937952 15 O 8.911414 7.433619 7.120819 5.885541 4.733370 16 H 6.531232 5.104715 5.016816 4.004107 2.703923 17 H 6.531169 5.104761 5.016862 4.004117 2.703875 18 H 4.684157 3.415791 2.154299 1.082859 2.139400 19 H 2.731014 2.153269 1.084986 2.131419 3.384776 20 H 1.091024 2.158488 3.435656 4.587903 4.831792 21 H 1.093645 2.161887 2.852050 4.163505 4.828968 22 H 1.093684 2.161892 2.855684 4.165839 4.828672 6 7 8 9 10 6 C 0.000000 7 C 1.396589 0.000000 8 H 2.139024 1.084597 0.000000 9 H 1.081240 2.141920 2.440894 0.000000 10 O 2.449140 3.697808 4.580259 2.746974 0.000000 11 C 2.827649 4.222636 4.868131 2.551376 1.406728 12 C 4.332393 5.722826 6.382232 4.036436 2.420671 13 O 4.942484 6.266142 7.074839 4.909008 2.599988 14 H 5.874818 7.215078 7.997405 5.768072 3.566696 15 O 5.146047 6.539084 7.065227 4.634315 3.544237 16 H 2.805891 4.141678 4.652067 2.330508 2.078889 17 H 2.805911 4.141766 4.652213 2.330591 2.078807 18 H 3.382447 3.849505 4.933934 4.288509 2.525781 19 H 3.859985 3.372945 4.278436 4.940967 4.473647 20 H 4.034150 2.639125 2.388007 4.687558 6.195479 21 H 4.466296 3.257380 3.501257 5.343640 6.163348 22 H 4.463683 3.254097 3.495946 5.339863 6.163188 11 12 13 14 15 11 C 0.000000 12 C 1.514667 0.000000 13 O 2.406630 1.341912 0.000000 14 H 3.222772 1.866459 0.970939 0.000000 15 O 2.378126 1.204640 2.246946 2.288329 0.000000 16 H 1.096182 2.111007 3.112066 3.838381 2.657012 17 H 1.096155 2.111046 3.112202 3.838494 2.656864 18 H 3.930094 4.763010 4.392596 5.292864 5.953603 19 H 5.732142 6.887889 6.753632 7.689110 8.014561 20 H 6.854012 8.344211 8.794875 9.758732 9.178186 21 H 7.085163 8.482476 8.699161 9.664652 9.448926 22 H 7.083518 8.481347 8.699415 9.664885 9.446993 16 17 18 19 20 16 H 0.000000 17 H 1.769387 0.000000 18 H 4.432327 4.432354 0.000000 19 H 6.004531 6.004602 2.470537 0.000000 20 H 6.740686 6.741926 5.550056 3.788048 0.000000 21 H 7.000044 7.218348 4.922666 2.790136 1.764186 22 H 7.216714 6.996872 4.926288 2.797001 1.764138 21 22 21 H 0.000000 22 H 1.760143 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.608211 -0.242679 0.000211 2 6 0 3.107963 -0.088530 -0.000140 3 6 0 2.516208 1.181434 -0.000081 4 6 0 1.142145 1.340161 0.000040 5 6 0 0.309434 0.218761 0.000090 6 6 0 0.871208 -1.053525 -0.000072 7 6 0 2.261092 -1.190202 -0.000256 8 1 0 2.684006 -2.188948 -0.000479 9 1 0 0.255595 -1.942402 -0.000185 10 8 0 -1.037404 0.481236 0.000130 11 6 0 -1.921862 -0.612665 0.000006 12 6 0 -3.369577 -0.167312 -0.000033 13 8 0 -3.546444 1.162893 -0.000168 14 1 0 -4.505616 1.313595 -0.000163 15 8 0 -4.274043 -0.962987 0.000206 16 1 0 -1.784669 -1.245146 -0.884732 17 1 0 -1.784663 -1.245222 0.884655 18 1 0 0.689898 2.324059 0.000038 19 1 0 3.146750 2.064390 -0.000155 20 1 0 4.898153 -1.294460 -0.004792 21 1 0 5.058043 0.230609 -0.877120 22 1 0 5.056699 0.221743 0.883000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5307563 0.3750316 0.3404550 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18992 -19.16809 -19.12988 -10.32465 -10.25647 Alpha occ. eigenvalues -- -10.24042 -10.18181 -10.17962 -10.17822 -10.17745 Alpha occ. eigenvalues -- -10.17528 -10.17000 -1.13318 -1.08449 -1.04150 Alpha occ. eigenvalues -- -0.86713 -0.79554 -0.76086 -0.75125 -0.68409 Alpha occ. eigenvalues -- -0.64647 -0.61822 -0.59616 -0.55471 -0.51968 Alpha occ. eigenvalues -- -0.51580 -0.50087 -0.47621 -0.47343 -0.44858 Alpha occ. eigenvalues -- -0.44781 -0.43059 -0.42559 -0.41758 -0.39883 Alpha occ. eigenvalues -- -0.38622 -0.37427 -0.36611 -0.34514 -0.34272 Alpha occ. eigenvalues -- -0.32483 -0.30227 -0.26365 -0.22963 Alpha virt. eigenvalues -- -0.02547 -0.01392 -0.00740 -0.00618 0.00359 Alpha virt. eigenvalues -- 0.01376 0.02302 0.03155 0.03733 0.04133 Alpha virt. eigenvalues -- 0.05243 0.05539 0.05945 0.07072 0.07339 Alpha virt. eigenvalues -- 0.08213 0.08297 0.08540 0.10797 0.10891 Alpha virt. eigenvalues -- 0.11544 0.12164 0.12464 0.12955 0.13659 Alpha virt. eigenvalues -- 0.14137 0.14431 0.14688 0.15819 0.16053 Alpha virt. eigenvalues -- 0.16480 0.17215 0.18185 0.18222 0.18453 Alpha virt. eigenvalues -- 0.19398 0.20489 0.20494 0.20865 0.21185 Alpha virt. eigenvalues -- 0.21320 0.21863 0.22295 0.22436 0.22543 Alpha virt. eigenvalues -- 0.23238 0.23939 0.24759 0.25112 0.26179 Alpha virt. eigenvalues -- 0.26836 0.27456 0.27809 0.28322 0.28976 Alpha virt. eigenvalues -- 0.29643 0.29947 0.30632 0.31322 0.32433 Alpha virt. eigenvalues -- 0.32610 0.33985 0.34292 0.35796 0.37481 Alpha virt. eigenvalues -- 0.37857 0.38136 0.40548 0.40926 0.42480 Alpha virt. eigenvalues -- 0.44713 0.45534 0.46162 0.47016 0.47708 Alpha virt. eigenvalues -- 0.50201 0.50406 0.51006 0.52000 0.52949 Alpha virt. eigenvalues -- 0.53232 0.53946 0.54236 0.54606 0.54995 Alpha virt. eigenvalues -- 0.56769 0.57768 0.58040 0.59519 0.60407 Alpha virt. eigenvalues -- 0.61439 0.62137 0.62336 0.63579 0.63608 Alpha virt. eigenvalues -- 0.65956 0.66295 0.66344 0.67387 0.67879 Alpha virt. eigenvalues -- 0.68327 0.68760 0.69473 0.71004 0.71330 Alpha virt. eigenvalues -- 0.74035 0.74585 0.76031 0.76694 0.78247 Alpha virt. eigenvalues -- 0.78608 0.81005 0.81019 0.81931 0.83899 Alpha virt. eigenvalues -- 0.84701 0.85306 0.85869 0.87138 0.88383 Alpha virt. eigenvalues -- 0.88928 0.89932 0.91480 0.94067 0.95847 Alpha virt. eigenvalues -- 0.95988 0.98501 1.01082 1.01724 1.02143 Alpha virt. eigenvalues -- 1.02165 1.03872 1.06755 1.07847 1.08204 Alpha virt. eigenvalues -- 1.10603 1.11082 1.13258 1.13642 1.14542 Alpha virt. eigenvalues -- 1.16100 1.17961 1.18477 1.20688 1.22343 Alpha virt. eigenvalues -- 1.22879 1.24194 1.24298 1.25391 1.27527 Alpha virt. eigenvalues -- 1.28267 1.28523 1.29936 1.31338 1.34242 Alpha virt. eigenvalues -- 1.34260 1.34752 1.37782 1.39609 1.40888 Alpha virt. eigenvalues -- 1.42849 1.45439 1.46345 1.48591 1.51303 Alpha virt. eigenvalues -- 1.51517 1.52497 1.54230 1.55654 1.57571 Alpha virt. eigenvalues -- 1.60636 1.61608 1.63220 1.64664 1.66182 Alpha virt. eigenvalues -- 1.68722 1.70987 1.72428 1.76584 1.77421 Alpha virt. eigenvalues -- 1.78571 1.78985 1.79503 1.80381 1.84682 Alpha virt. eigenvalues -- 1.87248 1.90522 1.94550 1.94643 1.95063 Alpha virt. eigenvalues -- 2.00025 2.00503 2.01340 2.03064 2.13626 Alpha virt. eigenvalues -- 2.13965 2.17187 2.17938 2.19942 2.20457 Alpha virt. eigenvalues -- 2.26279 2.28623 2.30211 2.32010 2.34830 Alpha virt. eigenvalues -- 2.34860 2.36371 2.37813 2.41539 2.42827 Alpha virt. eigenvalues -- 2.43578 2.47962 2.51145 2.53413 2.60226 Alpha virt. eigenvalues -- 2.62227 2.63742 2.64417 2.65228 2.67839 Alpha virt. eigenvalues -- 2.71190 2.72359 2.74425 2.74616 2.76462 Alpha virt. eigenvalues -- 2.77939 2.80132 2.81400 2.85625 2.86477 Alpha virt. eigenvalues -- 2.87906 2.89635 2.91346 2.92667 2.97029 Alpha virt. eigenvalues -- 2.99315 3.04483 3.06716 3.09720 3.11168 Alpha virt. eigenvalues -- 3.12455 3.12724 3.17054 3.18288 3.20956 Alpha virt. eigenvalues -- 3.23161 3.23942 3.29543 3.30713 3.31105 Alpha virt. eigenvalues -- 3.32396 3.33946 3.36194 3.36448 3.36919 Alpha virt. eigenvalues -- 3.38300 3.40042 3.41389 3.43635 3.44968 Alpha virt. eigenvalues -- 3.46301 3.46863 3.48163 3.48839 3.51087 Alpha virt. eigenvalues -- 3.54508 3.55667 3.59308 3.59332 3.61641 Alpha virt. eigenvalues -- 3.61649 3.63299 3.63508 3.65363 3.68824 Alpha virt. eigenvalues -- 3.71770 3.72011 3.73168 3.78216 3.79182 Alpha virt. eigenvalues -- 3.81945 3.83181 3.84751 3.89461 3.94378 Alpha virt. eigenvalues -- 3.95608 3.97396 4.01885 4.05863 4.08915 Alpha virt. eigenvalues -- 4.09693 4.14806 4.16533 4.19429 4.21353 Alpha virt. eigenvalues -- 4.32654 4.35189 4.48919 4.55325 4.67990 Alpha virt. eigenvalues -- 4.82449 4.87812 4.93989 5.02912 5.04903 Alpha virt. eigenvalues -- 5.21431 5.28198 5.42845 5.54815 5.72873 Alpha virt. eigenvalues -- 6.02099 6.11428 6.73729 6.79636 6.84718 Alpha virt. eigenvalues -- 6.93582 6.97781 6.98834 7.02554 7.06865 Alpha virt. eigenvalues -- 7.10871 7.13530 7.20928 7.27658 7.34835 Alpha virt. eigenvalues -- 7.46053 7.56674 23.68730 23.94319 23.95494 Alpha virt. eigenvalues -- 24.02238 24.04016 24.09928 24.13897 24.18126 Alpha virt. eigenvalues -- 24.22692 49.90584 49.99633 50.06403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.634238 -0.223142 -0.231943 0.181553 -0.165459 0.014300 2 C -0.223142 5.801749 0.154253 0.656036 -0.806241 -0.398309 3 C -0.231943 0.154253 6.789496 -1.007809 0.275356 0.071613 4 C 0.181553 0.656036 -1.007809 11.858269 -0.450169 -3.643729 5 C -0.165459 -0.806241 0.275356 -0.450169 8.183600 -0.355667 6 C 0.014300 -0.398309 0.071613 -3.643729 -0.355667 8.354867 7 C -0.038443 0.659682 -0.213564 -0.843525 -0.807474 1.391020 8 H -0.002020 -0.078919 0.025056 -0.016473 0.018581 0.001613 9 H 0.006329 0.020980 -0.013264 0.029686 -0.080175 0.405936 10 O 0.004995 -0.009779 -0.033538 -0.607151 0.343653 0.140264 11 C -0.021046 -0.136535 0.205794 -0.702011 -0.392545 0.400684 12 C 0.000886 -0.006206 0.016341 0.200871 0.123647 -0.282575 13 O 0.000013 -0.001912 -0.001085 -0.096695 -0.032149 0.071109 14 H 0.000012 0.000301 -0.000083 0.011733 0.017368 -0.012202 15 O -0.000011 0.000173 -0.000279 0.002037 0.016336 0.007945 16 H -0.000313 -0.001859 0.000664 -0.029777 -0.076892 0.062540 17 H -0.000314 -0.001886 0.000710 -0.029980 -0.077011 0.062635 18 H 0.003657 0.025770 -0.104049 0.451509 -0.058068 0.028603 19 H 0.004077 -0.034244 0.370762 -0.030449 -0.006898 0.000065 20 H 0.455433 -0.110704 0.021192 0.003052 0.000538 0.001382 21 H 0.399260 -0.005313 -0.043902 -0.003739 -0.001387 0.003017 22 H 0.398160 -0.003854 -0.044724 -0.004085 -0.001303 0.003152 7 8 9 10 11 12 1 C -0.038443 -0.002020 0.006329 0.004995 -0.021046 0.000886 2 C 0.659682 -0.078919 0.020980 -0.009779 -0.136535 -0.006206 3 C -0.213564 0.025056 -0.013264 -0.033538 0.205794 0.016341 4 C -0.843525 -0.016473 0.029686 -0.607151 -0.702011 0.200871 5 C -0.807474 0.018581 -0.080175 0.343653 -0.392545 0.123647 6 C 1.391020 0.001613 0.405936 0.140264 0.400684 -0.282575 7 C 5.695515 0.380021 -0.020478 0.018678 0.071781 -0.021317 8 H 0.380021 0.595627 -0.006584 -0.000377 0.000850 -0.000242 9 H -0.020478 -0.006584 0.587022 -0.008871 -0.009789 0.002333 10 O 0.018678 -0.000377 -0.008871 8.472180 0.233529 -0.123772 11 C 0.071781 0.000850 -0.009789 0.233529 5.377243 0.075089 12 C -0.021317 -0.000242 0.002333 -0.123772 0.075089 5.116069 13 O 0.003125 0.000001 0.000120 0.040156 0.066070 0.249972 14 H -0.000625 -0.000000 0.000009 -0.004109 -0.044016 0.031525 15 O -0.001488 0.000001 0.000118 0.003195 0.076050 0.251815 16 H 0.012288 0.000055 -0.001160 -0.033222 0.440910 -0.034287 17 H 0.012345 0.000055 -0.001163 -0.033230 0.440997 -0.034206 18 H 0.001576 0.000103 -0.000397 0.003462 -0.002470 -0.003394 19 H 0.026697 -0.000485 0.000115 -0.000548 0.000001 0.000142 20 H -0.003119 0.005413 -0.000070 -0.000006 -0.000270 -0.000014 21 H 0.011666 0.000078 0.000018 -0.000004 0.000003 0.000004 22 H 0.012092 0.000086 0.000018 -0.000004 0.000005 0.000004 13 14 15 16 17 18 1 C 0.000013 0.000012 -0.000011 -0.000313 -0.000314 0.003657 2 C -0.001912 0.000301 0.000173 -0.001859 -0.001886 0.025770 3 C -0.001085 -0.000083 -0.000279 0.000664 0.000710 -0.104049 4 C -0.096695 0.011733 0.002037 -0.029777 -0.029980 0.451509 5 C -0.032149 0.017368 0.016336 -0.076892 -0.077011 -0.058068 6 C 0.071109 -0.012202 0.007945 0.062540 0.062635 0.028603 7 C 0.003125 -0.000625 -0.001488 0.012288 0.012345 0.001576 8 H 0.000001 -0.000000 0.000001 0.000055 0.000055 0.000103 9 H 0.000120 0.000009 0.000118 -0.001160 -0.001163 -0.000397 10 O 0.040156 -0.004109 0.003195 -0.033222 -0.033230 0.003462 11 C 0.066070 -0.044016 0.076050 0.440910 0.440997 -0.002470 12 C 0.249972 0.031525 0.251815 -0.034287 -0.034206 -0.003394 13 O 7.950186 0.213339 -0.075408 0.001193 0.001195 0.000075 14 H 0.213339 0.465433 0.019439 -0.000212 -0.000212 0.000005 15 O -0.075408 0.019439 8.155534 0.003127 0.003134 -0.000001 16 H 0.001193 -0.000212 0.003127 0.555846 -0.049759 0.000124 17 H 0.001195 -0.000212 0.003134 -0.049759 0.555827 0.000124 18 H 0.000075 0.000005 -0.000001 0.000124 0.000124 0.566005 19 H 0.000003 0.000000 0.000000 -0.000001 -0.000001 -0.006927 20 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000011 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000010 19 20 21 22 1 C 0.004077 0.455433 0.399260 0.398160 2 C -0.034244 -0.110704 -0.005313 -0.003854 3 C 0.370762 0.021192 -0.043902 -0.044724 4 C -0.030449 0.003052 -0.003739 -0.004085 5 C -0.006898 0.000538 -0.001387 -0.001303 6 C 0.000065 0.001382 0.003017 0.003152 7 C 0.026697 -0.003119 0.011666 0.012092 8 H -0.000485 0.005413 0.000078 0.000086 9 H 0.000115 -0.000070 0.000018 0.000018 10 O -0.000548 -0.000006 -0.000004 -0.000004 11 C 0.000001 -0.000270 0.000003 0.000005 12 C 0.000142 -0.000014 0.000004 0.000004 13 O 0.000003 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 15 O 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006927 0.000020 -0.000011 -0.000010 19 H 0.592567 -0.000101 0.001585 0.001562 20 H -0.000101 0.563604 -0.025549 -0.025610 21 H 0.001585 -0.025549 0.571432 -0.040289 22 H 0.001562 -0.025610 -0.040289 0.571384 Mulliken charges: 1 1 C -0.420225 2 C 0.499958 3 C -0.236997 4 C 0.070846 5 C 0.332359 6 C -0.328265 7 C -0.346454 8 H 0.077559 9 H 0.089265 10 O -0.405499 11 C -0.080323 12 C 0.437314 13 O -0.389308 14 H 0.302295 15 O -0.461717 16 H 0.150733 17 H 0.150739 18 H 0.094293 19 H 0.082076 20 H 0.114807 21 H 0.133129 22 H 0.133416 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038874 2 C 0.499958 3 C -0.154921 4 C 0.165139 5 C 0.332359 6 C -0.239000 7 C -0.268895 10 O -0.405499 11 C 0.221149 12 C 0.437314 13 O -0.087013 15 O -0.461717 Electronic spatial extent (au): = 3075.2515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3465 Y= 0.3652 Z= -0.0002 Tot= 1.3951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6675 YY= -68.0619 ZZ= -72.6846 XY= -7.4342 XZ= 0.0035 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1372 YY= 1.7428 ZZ= -2.8800 XY= -7.4342 XZ= 0.0035 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8998 YYY= 6.5506 ZZZ= 0.0115 XYY= -1.2618 XXY= 54.5527 XXZ= -0.0081 XZZ= -20.2840 YZZ= 0.1772 YYZ= -0.0105 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3435.4546 YYYY= -432.6369 ZZZZ= -91.9333 XXXY= -280.9154 XXXZ= 0.0485 YYYX= -25.7479 YYYZ= 0.0101 ZZZX= 0.0509 ZZZY= -0.0043 XXYY= -645.5572 XXZZ= -601.1945 YYZZ= -98.1527 XXYZ= -0.0040 YYXZ= -0.0453 ZZXY= 2.5505 N-N= 6.543844170643D+02 E-N=-2.651631099295D+03 KE= 5.726033273514D+02 B after Tr= 0.035620 0.014714 0.031272 Rot= 0.997855 -0.000274 -0.000453 0.065468 Ang= -7.51 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 O,12,B12,11,A11,10,D10,0 H,13,B13,12,A12,11,D11,0 O,12,B14,11,A13,10,D12,0 H,11,B15,12,A14,13,D13,0 H,11,B16,12,A15,13,D14,0 H,4,B17,3,A16,2,D15,0 H,3,B18,2,A17,7,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.50814705 B2=1.40106384 B3=1.38320086 B4=1.39676303 B5=1.39079177 B6=1.39658868 B7=1.08459665 B8=1.08124018 B9=1.37217483 B10=1.40672828 B11=1.51466718 B12=1.34191174 B13=0.97093924 B14=1.20464038 B15=1.09618235 B16=1.09615539 B17=1.08285852 B18=1.08498594 B19=1.09102432 B20=1.09364492 B21=1.09368439 A1=120.8502507 A2=121.57317211 A3=120.00680268 A4=119.58005145 A5=119.43995889 A6=118.56624755 A7=121.47084979 A8=115.56853427 A9=117.92910547 A10=111.85763877 A11=114.67292293 A12=106.50287233 A13=121.56216755 A14=106.81311695 A15=106.81763556 A16=121.27525432 A17=119.48464918 A18=111.27803733 A19=111.39158367 A20=111.38962033 D1=-179.97861788 D2=-0.00072124 D3=-0.00426569 D4=0.00122631 D5=-179.99408833 D6=-179.99088749 D7=-179.99626432 D8=179.99192881 D9=-179.99586663 D10=0.01043991 D11=-179.99899585 D12=-179.98090876 D13=-122.51923853 D14=122.53684424 D15=-179.99711748 D16=-179.99002516 D17=-179.72361872 D18=-59.51348474 D19=60.07663407 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H10O3\ESSELMAN\16-May -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H10O3 2-(p-tolyloxy)acetic acid\\0,1\C,0.0349322892,0.0486931204,0.128294597\C,-0.0227867556,-0. 0018307485,1.6344896\C,1.1449289363,-0.1545141623,2.3935072117\C,1.109 290953,-0.2031516565,3.77539322\C,-0.1111091946,-0.0991219178,4.446771 1044\C,-1.2852882947,0.0532391268,3.7171196127\C,-1.2257237016,0.09988 12032,2.3225815091\H,-2.1499704108,0.219170786,1.7677050184\H,-2.24641 4953,0.1368566075,4.2053039862\O,-0.0407902815,-0.1584358401,5.8158587 117\C,-1.2413232998,-0.0584199273,6.5422207024\C,-1.0050288479,-0.1399 881528,8.0361176896\O,0.2799634289,-0.2896879504,8.3926453017\H,0.2943 799158,-0.3279348878,9.362723822\O,-1.9147710097,-0.0734796348,8.82294 94818\H,-1.7516008244,0.8932018249,6.3534122456\H,-1.9382331177,-0.865 0556209,6.286853913\H,2.0148455557,-0.3212549208,4.3572910193\H,2.1023 311281,-0.2369588994,1.8897429732\H,-0.9595978962,0.1755359049,-0.3020 014504\H,0.6562441057,0.8788106276,-0.2194635955\H,0.4617465172,-0.869 304693,-0.2855352845\\Version=ES64L-G16RevC.01\State=1-A\HF=-574.83709 52\RMSD=1.762e-09\RMSF=1.937e-05\Dipole=0.2154488,-0.0036669,-0.504807 8\Quadrupole=-0.2715207,-2.0708816,2.3424023,-0.4011074,5.3306791,-0.7 327627\PG=C01 [X(C9H10O3)]\\@ The archive entry for this job was punched. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 3 hours 5 minutes 22.5 seconds. Elapsed time: 0 days 0 hours 11 minutes 42.5 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:45:02 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" --------------------------------- C9H10O3 2-(p-tolyloxy)acetic acid --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0349322892,0.0486931204,0.128294597 C,0,-0.0227867556,-0.0018307485,1.6344896 C,0,1.1449289363,-0.1545141623,2.3935072117 C,0,1.109290953,-0.2031516565,3.77539322 C,0,-0.1111091946,-0.0991219178,4.4467711044 C,0,-1.2852882947,0.0532391268,3.7171196127 C,0,-1.2257237016,0.0998812032,2.3225815091 H,0,-2.1499704108,0.219170786,1.7677050184 H,0,-2.246414953,0.1368566075,4.2053039862 O,0,-0.0407902815,-0.1584358401,5.8158587117 C,0,-1.2413232998,-0.0584199273,6.5422207024 C,0,-1.0050288479,-0.1399881528,8.0361176896 O,0,0.2799634289,-0.2896879504,8.3926453017 H,0,0.2943799158,-0.3279348878,9.362723822 O,0,-1.9147710097,-0.0734796348,8.8229494818 H,0,-1.7516008244,0.8932018249,6.3534122456 H,0,-1.9382331177,-0.8650556209,6.286853913 H,0,2.0148455557,-0.3212549208,4.3572910193 H,0,2.1023311281,-0.2369588994,1.8897429732 H,0,-0.9595978962,0.1755359049,-0.3020014504 H,0,0.6562441057,0.8788106276,-0.2194635955 H,0,0.4617465172,-0.869304693,-0.2855352845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5081 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.091 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4011 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3832 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.085 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0829 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3908 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3722 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3966 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4067 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5147 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3419 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.2046 calculate D2E/DX2 analytically ! ! R22 R(13,14) 0.9709 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 111.278 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.3916 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.3896 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.7106 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.7034 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.1625 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8503 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.6834 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.4663 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5732 calculate D2E/DX2 analytically ! ! A11 A(2,3,19) 119.4846 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 118.9422 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0068 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 121.2753 calculate D2E/DX2 analytically ! ! A15 A(5,4,18) 118.7179 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5801 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 115.5685 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 124.8514 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.44 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.4708 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.0892 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.9337 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.5 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.5662 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 117.9291 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 111.8576 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 111.7191 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 111.714 calculate D2E/DX2 analytically ! ! A29 A(12,11,16) 106.8131 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 106.8176 calculate D2E/DX2 analytically ! ! A31 A(16,11,17) 107.6228 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 114.6729 calculate D2E/DX2 analytically ! ! A33 A(11,12,15) 121.5622 calculate D2E/DX2 analytically ! ! A34 A(13,12,15) 123.7649 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 106.5029 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -179.7236 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,7) 0.2898 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -59.5135 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) 120.4999 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 60.0766 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -119.9099 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9786 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,19) 0.0228 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0085 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,19) -179.99 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.9753 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.0236 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.0117 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.9894 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0007 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,18) -179.9971 calculate D2E/DX2 analytically ! ! D17 D(19,3,4,5) 179.9978 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,18) 0.0014 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0043 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.9963 calculate D2E/DX2 analytically ! ! D21 D(18,4,5,6) 179.9922 calculate D2E/DX2 analytically ! ! D22 D(18,4,5,10) 0.0002 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0012 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.9909 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.9924 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0003 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 179.9919 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 0.0004 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 0.007 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -179.9941 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) 179.9993 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) -0.0018 calculate D2E/DX2 analytically ! ! D33 D(5,10,11,12) -179.9959 calculate D2E/DX2 analytically ! ! D34 D(5,10,11,16) -60.3091 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,17) 60.3151 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,13) 0.0104 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,15) -179.9809 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,13) -122.5192 calculate D2E/DX2 analytically ! ! D39 D(16,11,12,15) 57.4894 calculate D2E/DX2 analytically ! ! D40 D(17,11,12,13) 122.5368 calculate D2E/DX2 analytically ! ! D41 D(17,11,12,15) -57.4545 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,14) -179.999 calculate D2E/DX2 analytically ! ! D43 D(15,12,13,14) -0.0079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034932 0.048693 0.128295 2 6 0 -0.022787 -0.001831 1.634490 3 6 0 1.144929 -0.154514 2.393507 4 6 0 1.109291 -0.203152 3.775393 5 6 0 -0.111109 -0.099122 4.446771 6 6 0 -1.285288 0.053239 3.717120 7 6 0 -1.225724 0.099881 2.322582 8 1 0 -2.149970 0.219171 1.767705 9 1 0 -2.246415 0.136857 4.205304 10 8 0 -0.040790 -0.158436 5.815859 11 6 0 -1.241323 -0.058420 6.542221 12 6 0 -1.005029 -0.139988 8.036118 13 8 0 0.279963 -0.289688 8.392645 14 1 0 0.294380 -0.327935 9.362724 15 8 0 -1.914771 -0.073480 8.822949 16 1 0 -1.751601 0.893202 6.353412 17 1 0 -1.938233 -0.865056 6.286854 18 1 0 2.014846 -0.321255 4.357291 19 1 0 2.102331 -0.236959 1.889743 20 1 0 -0.959598 0.175536 -0.302001 21 1 0 0.656244 0.878811 -0.219464 22 1 0 0.461747 -0.869305 -0.285535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508147 0.000000 3 C 2.530726 1.401064 0.000000 4 C 3.810381 2.430144 1.383201 0.000000 5 C 4.323473 2.815350 2.407611 1.396763 0.000000 6 C 3.823960 2.436040 2.775080 2.408971 1.390792 7 C 2.531160 1.389559 2.385318 2.766728 2.407104 8 H 2.736883 2.142778 3.374556 3.851227 3.381665 9 H 4.672721 3.401888 3.855998 3.400175 2.161833 10 O 5.691838 4.184339 3.621938 2.342688 1.372175 11 C 6.540547 5.057060 4.786988 3.633410 2.381166 12 C 7.978144 6.478019 6.038343 4.756901 3.699212 13 O 8.274904 6.771055 6.062681 4.691939 3.969783 14 H 9.245747 7.741611 7.023068 5.647824 4.937952 15 O 8.911414 7.433619 7.120819 5.885541 4.733370 16 H 6.531232 5.104715 5.016816 4.004107 2.703923 17 H 6.531169 5.104761 5.016862 4.004117 2.703875 18 H 4.684157 3.415791 2.154299 1.082859 2.139400 19 H 2.731014 2.153269 1.084986 2.131419 3.384776 20 H 1.091024 2.158488 3.435656 4.587903 4.831792 21 H 1.093645 2.161887 2.852050 4.163505 4.828968 22 H 1.093684 2.161892 2.855684 4.165839 4.828672 6 7 8 9 10 6 C 0.000000 7 C 1.396589 0.000000 8 H 2.139024 1.084597 0.000000 9 H 1.081240 2.141920 2.440894 0.000000 10 O 2.449140 3.697808 4.580259 2.746974 0.000000 11 C 2.827649 4.222636 4.868131 2.551376 1.406728 12 C 4.332393 5.722826 6.382232 4.036436 2.420671 13 O 4.942484 6.266142 7.074839 4.909008 2.599988 14 H 5.874818 7.215078 7.997405 5.768072 3.566696 15 O 5.146047 6.539084 7.065227 4.634315 3.544237 16 H 2.805891 4.141678 4.652067 2.330508 2.078889 17 H 2.805911 4.141766 4.652213 2.330591 2.078807 18 H 3.382447 3.849505 4.933934 4.288509 2.525781 19 H 3.859985 3.372945 4.278436 4.940967 4.473647 20 H 4.034150 2.639125 2.388007 4.687558 6.195479 21 H 4.466296 3.257380 3.501257 5.343640 6.163348 22 H 4.463683 3.254097 3.495946 5.339863 6.163188 11 12 13 14 15 11 C 0.000000 12 C 1.514667 0.000000 13 O 2.406630 1.341912 0.000000 14 H 3.222772 1.866459 0.970939 0.000000 15 O 2.378126 1.204640 2.246946 2.288329 0.000000 16 H 1.096182 2.111007 3.112066 3.838381 2.657012 17 H 1.096155 2.111046 3.112202 3.838494 2.656864 18 H 3.930094 4.763010 4.392596 5.292864 5.953603 19 H 5.732142 6.887889 6.753632 7.689110 8.014561 20 H 6.854012 8.344211 8.794875 9.758732 9.178186 21 H 7.085163 8.482476 8.699161 9.664652 9.448926 22 H 7.083518 8.481347 8.699415 9.664885 9.446993 16 17 18 19 20 16 H 0.000000 17 H 1.769387 0.000000 18 H 4.432327 4.432354 0.000000 19 H 6.004531 6.004602 2.470537 0.000000 20 H 6.740686 6.741926 5.550056 3.788048 0.000000 21 H 7.000044 7.218348 4.922666 2.790136 1.764186 22 H 7.216714 6.996872 4.926288 2.797001 1.764138 21 22 21 H 0.000000 22 H 1.760143 0.000000 Stoichiometry C9H10O3 Framework group C1[X(C9H10O3)] Deg. of freedom 60 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 4.608211 -0.242679 0.000211 2 6 0 3.107963 -0.088530 -0.000140 3 6 0 2.516208 1.181434 -0.000081 4 6 0 1.142145 1.340161 0.000040 5 6 0 0.309434 0.218761 0.000090 6 6 0 0.871208 -1.053525 -0.000072 7 6 0 2.261092 -1.190202 -0.000256 8 1 0 2.684006 -2.188948 -0.000479 9 1 0 0.255595 -1.942402 -0.000185 10 8 0 -1.037404 0.481236 0.000130 11 6 0 -1.921862 -0.612665 0.000006 12 6 0 -3.369577 -0.167312 -0.000033 13 8 0 -3.546444 1.162893 -0.000168 14 1 0 -4.505616 1.313595 -0.000163 15 8 0 -4.274043 -0.962987 0.000206 16 1 0 -1.784669 -1.245146 -0.884732 17 1 0 -1.784663 -1.245222 0.884655 18 1 0 0.689898 2.324059 0.000038 19 1 0 3.146750 2.064390 -0.000155 20 1 0 4.898153 -1.294460 -0.004792 21 1 0 5.058043 0.230609 -0.877120 22 1 0 5.056699 0.221743 0.883000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5307563 0.3750316 0.3404550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 408 symmetry adapted cartesian basis functions of A symmetry. There are 384 symmetry adapted basis functions of A symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.3844170643 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 384 RedAO= T EigKep= 1.77D-06 NBF= 384 NBsUse= 383 1.00D-06 EigRej= 8.70D-07 NBFU= 383 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385119/Gau-111902.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -574.837095216 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 383 NBasis= 384 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 383 NOA= 44 NOB= 44 NVA= 339 NVB= 339 **** Warning!!: The largest alpha MO coefficient is 0.16971308D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2766341509. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.16D-14 1.45D-09 XBig12= 1.54D+02 6.77D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.16D-14 1.45D-09 XBig12= 4.78D+01 1.52D+00. 66 vectors produced by pass 2 Test12= 2.16D-14 1.45D-09 XBig12= 4.71D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 2.16D-14 1.45D-09 XBig12= 2.20D-03 7.66D-03. 66 vectors produced by pass 4 Test12= 2.16D-14 1.45D-09 XBig12= 5.75D-06 3.95D-04. 59 vectors produced by pass 5 Test12= 2.16D-14 1.45D-09 XBig12= 9.05D-09 1.29D-05. 25 vectors produced by pass 6 Test12= 2.16D-14 1.45D-09 XBig12= 1.38D-11 3.79D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.45D-09 XBig12= 1.87D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.23D-15 Solved reduced A of dimension 417 with 69 vectors. Isotropic polarizability for W= 0.000000 119.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18992 -19.16809 -19.12988 -10.32465 -10.25647 Alpha occ. eigenvalues -- -10.24042 -10.18181 -10.17962 -10.17822 -10.17745 Alpha occ. eigenvalues -- -10.17528 -10.17000 -1.13318 -1.08449 -1.04150 Alpha occ. eigenvalues -- -0.86713 -0.79554 -0.76086 -0.75125 -0.68409 Alpha occ. eigenvalues -- -0.64647 -0.61822 -0.59616 -0.55471 -0.51968 Alpha occ. eigenvalues -- -0.51580 -0.50087 -0.47621 -0.47343 -0.44858 Alpha occ. eigenvalues -- -0.44781 -0.43059 -0.42559 -0.41758 -0.39883 Alpha occ. eigenvalues -- -0.38622 -0.37427 -0.36611 -0.34514 -0.34272 Alpha occ. eigenvalues -- -0.32483 -0.30227 -0.26365 -0.22963 Alpha virt. eigenvalues -- -0.02547 -0.01392 -0.00740 -0.00618 0.00359 Alpha virt. eigenvalues -- 0.01376 0.02302 0.03155 0.03733 0.04133 Alpha virt. eigenvalues -- 0.05243 0.05539 0.05945 0.07072 0.07339 Alpha virt. eigenvalues -- 0.08213 0.08297 0.08540 0.10797 0.10891 Alpha virt. eigenvalues -- 0.11544 0.12164 0.12464 0.12955 0.13659 Alpha virt. eigenvalues -- 0.14137 0.14431 0.14688 0.15819 0.16053 Alpha virt. eigenvalues -- 0.16480 0.17215 0.18185 0.18222 0.18453 Alpha virt. eigenvalues -- 0.19398 0.20489 0.20494 0.20865 0.21185 Alpha virt. eigenvalues -- 0.21320 0.21863 0.22295 0.22436 0.22543 Alpha virt. eigenvalues -- 0.23238 0.23939 0.24759 0.25112 0.26179 Alpha virt. eigenvalues -- 0.26836 0.27456 0.27809 0.28322 0.28976 Alpha virt. eigenvalues -- 0.29643 0.29947 0.30632 0.31322 0.32433 Alpha virt. eigenvalues -- 0.32610 0.33985 0.34292 0.35796 0.37481 Alpha virt. eigenvalues -- 0.37857 0.38136 0.40548 0.40926 0.42480 Alpha virt. eigenvalues -- 0.44713 0.45534 0.46162 0.47016 0.47708 Alpha virt. eigenvalues -- 0.50201 0.50406 0.51006 0.52000 0.52949 Alpha virt. eigenvalues -- 0.53232 0.53946 0.54236 0.54606 0.54995 Alpha virt. eigenvalues -- 0.56769 0.57768 0.58040 0.59519 0.60407 Alpha virt. eigenvalues -- 0.61439 0.62137 0.62336 0.63579 0.63608 Alpha virt. eigenvalues -- 0.65956 0.66295 0.66344 0.67387 0.67879 Alpha virt. eigenvalues -- 0.68327 0.68760 0.69473 0.71004 0.71330 Alpha virt. eigenvalues -- 0.74035 0.74585 0.76031 0.76694 0.78247 Alpha virt. eigenvalues -- 0.78608 0.81005 0.81019 0.81931 0.83899 Alpha virt. eigenvalues -- 0.84701 0.85306 0.85869 0.87138 0.88383 Alpha virt. eigenvalues -- 0.88928 0.89932 0.91480 0.94067 0.95847 Alpha virt. eigenvalues -- 0.95988 0.98501 1.01082 1.01724 1.02143 Alpha virt. eigenvalues -- 1.02165 1.03872 1.06755 1.07847 1.08204 Alpha virt. eigenvalues -- 1.10603 1.11082 1.13258 1.13642 1.14542 Alpha virt. eigenvalues -- 1.16100 1.17961 1.18477 1.20688 1.22343 Alpha virt. eigenvalues -- 1.22879 1.24194 1.24298 1.25391 1.27527 Alpha virt. eigenvalues -- 1.28267 1.28523 1.29936 1.31338 1.34242 Alpha virt. eigenvalues -- 1.34260 1.34752 1.37782 1.39609 1.40888 Alpha virt. eigenvalues -- 1.42849 1.45439 1.46345 1.48591 1.51303 Alpha virt. eigenvalues -- 1.51517 1.52497 1.54230 1.55654 1.57571 Alpha virt. eigenvalues -- 1.60636 1.61608 1.63220 1.64664 1.66182 Alpha virt. eigenvalues -- 1.68722 1.70987 1.72428 1.76584 1.77421 Alpha virt. eigenvalues -- 1.78571 1.78985 1.79503 1.80381 1.84682 Alpha virt. eigenvalues -- 1.87248 1.90522 1.94550 1.94643 1.95063 Alpha virt. eigenvalues -- 2.00025 2.00503 2.01340 2.03064 2.13626 Alpha virt. eigenvalues -- 2.13965 2.17187 2.17938 2.19942 2.20457 Alpha virt. eigenvalues -- 2.26279 2.28623 2.30211 2.32010 2.34830 Alpha virt. eigenvalues -- 2.34860 2.36371 2.37813 2.41539 2.42827 Alpha virt. eigenvalues -- 2.43578 2.47962 2.51145 2.53413 2.60226 Alpha virt. eigenvalues -- 2.62227 2.63742 2.64417 2.65228 2.67839 Alpha virt. eigenvalues -- 2.71190 2.72359 2.74425 2.74616 2.76462 Alpha virt. eigenvalues -- 2.77939 2.80132 2.81400 2.85625 2.86477 Alpha virt. eigenvalues -- 2.87906 2.89635 2.91346 2.92667 2.97029 Alpha virt. eigenvalues -- 2.99315 3.04483 3.06716 3.09720 3.11168 Alpha virt. eigenvalues -- 3.12455 3.12724 3.17054 3.18288 3.20956 Alpha virt. eigenvalues -- 3.23161 3.23942 3.29543 3.30713 3.31105 Alpha virt. eigenvalues -- 3.32396 3.33946 3.36194 3.36448 3.36919 Alpha virt. eigenvalues -- 3.38300 3.40042 3.41389 3.43635 3.44968 Alpha virt. eigenvalues -- 3.46301 3.46863 3.48163 3.48839 3.51087 Alpha virt. eigenvalues -- 3.54508 3.55667 3.59308 3.59332 3.61641 Alpha virt. eigenvalues -- 3.61649 3.63299 3.63508 3.65363 3.68824 Alpha virt. eigenvalues -- 3.71770 3.72011 3.73168 3.78216 3.79182 Alpha virt. eigenvalues -- 3.81945 3.83181 3.84751 3.89461 3.94378 Alpha virt. eigenvalues -- 3.95608 3.97396 4.01885 4.05863 4.08915 Alpha virt. eigenvalues -- 4.09693 4.14806 4.16533 4.19429 4.21353 Alpha virt. eigenvalues -- 4.32654 4.35189 4.48919 4.55325 4.67990 Alpha virt. eigenvalues -- 4.82449 4.87812 4.93989 5.02912 5.04903 Alpha virt. eigenvalues -- 5.21431 5.28198 5.42845 5.54815 5.72873 Alpha virt. eigenvalues -- 6.02099 6.11428 6.73729 6.79636 6.84718 Alpha virt. eigenvalues -- 6.93582 6.97781 6.98834 7.02554 7.06865 Alpha virt. eigenvalues -- 7.10871 7.13530 7.20928 7.27658 7.34835 Alpha virt. eigenvalues -- 7.46053 7.56674 23.68730 23.94319 23.95494 Alpha virt. eigenvalues -- 24.02238 24.04016 24.09928 24.13897 24.18126 Alpha virt. eigenvalues -- 24.22692 49.90584 49.99633 50.06403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.634239 -0.223142 -0.231943 0.181553 -0.165459 0.014300 2 C -0.223142 5.801749 0.154253 0.656036 -0.806241 -0.398309 3 C -0.231943 0.154253 6.789496 -1.007809 0.275356 0.071613 4 C 0.181553 0.656036 -1.007809 11.858270 -0.450169 -3.643729 5 C -0.165459 -0.806241 0.275356 -0.450169 8.183601 -0.355667 6 C 0.014300 -0.398309 0.071613 -3.643729 -0.355667 8.354867 7 C -0.038443 0.659682 -0.213564 -0.843525 -0.807474 1.391020 8 H -0.002020 -0.078919 0.025056 -0.016473 0.018581 0.001613 9 H 0.006329 0.020980 -0.013264 0.029686 -0.080175 0.405936 10 O 0.004995 -0.009779 -0.033538 -0.607151 0.343653 0.140264 11 C -0.021046 -0.136535 0.205794 -0.702011 -0.392545 0.400684 12 C 0.000886 -0.006206 0.016341 0.200871 0.123647 -0.282575 13 O 0.000013 -0.001912 -0.001085 -0.096695 -0.032149 0.071109 14 H 0.000012 0.000301 -0.000083 0.011733 0.017368 -0.012202 15 O -0.000011 0.000173 -0.000279 0.002037 0.016336 0.007945 16 H -0.000313 -0.001859 0.000664 -0.029777 -0.076892 0.062540 17 H -0.000314 -0.001886 0.000710 -0.029980 -0.077011 0.062635 18 H 0.003657 0.025770 -0.104049 0.451509 -0.058068 0.028603 19 H 0.004077 -0.034244 0.370762 -0.030449 -0.006898 0.000065 20 H 0.455433 -0.110704 0.021192 0.003052 0.000538 0.001382 21 H 0.399260 -0.005313 -0.043902 -0.003739 -0.001387 0.003017 22 H 0.398160 -0.003854 -0.044724 -0.004085 -0.001303 0.003152 7 8 9 10 11 12 1 C -0.038443 -0.002020 0.006329 0.004995 -0.021046 0.000886 2 C 0.659682 -0.078919 0.020980 -0.009779 -0.136535 -0.006206 3 C -0.213564 0.025056 -0.013264 -0.033538 0.205794 0.016341 4 C -0.843525 -0.016473 0.029686 -0.607151 -0.702011 0.200871 5 C -0.807474 0.018581 -0.080175 0.343653 -0.392545 0.123647 6 C 1.391020 0.001613 0.405936 0.140264 0.400684 -0.282575 7 C 5.695515 0.380021 -0.020478 0.018678 0.071781 -0.021317 8 H 0.380021 0.595627 -0.006584 -0.000377 0.000850 -0.000242 9 H -0.020478 -0.006584 0.587022 -0.008871 -0.009789 0.002333 10 O 0.018678 -0.000377 -0.008871 8.472180 0.233529 -0.123772 11 C 0.071781 0.000850 -0.009789 0.233529 5.377243 0.075089 12 C -0.021317 -0.000242 0.002333 -0.123772 0.075089 5.116069 13 O 0.003125 0.000001 0.000120 0.040156 0.066070 0.249972 14 H -0.000625 -0.000000 0.000009 -0.004109 -0.044016 0.031525 15 O -0.001488 0.000001 0.000118 0.003195 0.076050 0.251815 16 H 0.012288 0.000055 -0.001160 -0.033222 0.440910 -0.034287 17 H 0.012345 0.000055 -0.001163 -0.033230 0.440997 -0.034206 18 H 0.001576 0.000103 -0.000397 0.003462 -0.002470 -0.003394 19 H 0.026697 -0.000485 0.000115 -0.000548 0.000001 0.000142 20 H -0.003119 0.005413 -0.000070 -0.000006 -0.000270 -0.000014 21 H 0.011666 0.000078 0.000018 -0.000004 0.000003 0.000004 22 H 0.012092 0.000086 0.000018 -0.000004 0.000005 0.000004 13 14 15 16 17 18 1 C 0.000013 0.000012 -0.000011 -0.000313 -0.000314 0.003657 2 C -0.001912 0.000301 0.000173 -0.001859 -0.001886 0.025770 3 C -0.001085 -0.000083 -0.000279 0.000664 0.000710 -0.104049 4 C -0.096695 0.011733 0.002037 -0.029777 -0.029980 0.451509 5 C -0.032149 0.017368 0.016336 -0.076892 -0.077011 -0.058068 6 C 0.071109 -0.012202 0.007945 0.062540 0.062635 0.028603 7 C 0.003125 -0.000625 -0.001488 0.012288 0.012345 0.001576 8 H 0.000001 -0.000000 0.000001 0.000055 0.000055 0.000103 9 H 0.000120 0.000009 0.000118 -0.001160 -0.001163 -0.000397 10 O 0.040156 -0.004109 0.003195 -0.033222 -0.033230 0.003462 11 C 0.066070 -0.044016 0.076050 0.440910 0.440997 -0.002470 12 C 0.249972 0.031525 0.251815 -0.034287 -0.034206 -0.003394 13 O 7.950186 0.213339 -0.075408 0.001193 0.001195 0.000075 14 H 0.213339 0.465433 0.019439 -0.000212 -0.000212 0.000005 15 O -0.075408 0.019439 8.155534 0.003127 0.003134 -0.000001 16 H 0.001193 -0.000212 0.003127 0.555846 -0.049759 0.000124 17 H 0.001195 -0.000212 0.003134 -0.049759 0.555827 0.000124 18 H 0.000075 0.000005 -0.000001 0.000124 0.000124 0.566005 19 H 0.000003 0.000000 0.000000 -0.000001 -0.000001 -0.006927 20 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000011 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000010 19 20 21 22 1 C 0.004077 0.455433 0.399260 0.398160 2 C -0.034244 -0.110704 -0.005313 -0.003854 3 C 0.370762 0.021192 -0.043902 -0.044724 4 C -0.030449 0.003052 -0.003739 -0.004085 5 C -0.006898 0.000538 -0.001387 -0.001303 6 C 0.000065 0.001382 0.003017 0.003152 7 C 0.026697 -0.003119 0.011666 0.012092 8 H -0.000485 0.005413 0.000078 0.000086 9 H 0.000115 -0.000070 0.000018 0.000018 10 O -0.000548 -0.000006 -0.000004 -0.000004 11 C 0.000001 -0.000270 0.000003 0.000005 12 C 0.000142 -0.000014 0.000004 0.000004 13 O 0.000003 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000000 15 O 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006927 0.000020 -0.000011 -0.000010 19 H 0.592567 -0.000101 0.001585 0.001562 20 H -0.000101 0.563604 -0.025549 -0.025610 21 H 0.001585 -0.025549 0.571432 -0.040289 22 H 0.001562 -0.025610 -0.040289 0.571384 Mulliken charges: 1 1 C -0.420225 2 C 0.499958 3 C -0.236997 4 C 0.070846 5 C 0.332359 6 C -0.328265 7 C -0.346454 8 H 0.077559 9 H 0.089265 10 O -0.405499 11 C -0.080323 12 C 0.437314 13 O -0.389308 14 H 0.302295 15 O -0.461717 16 H 0.150733 17 H 0.150739 18 H 0.094293 19 H 0.082076 20 H 0.114807 21 H 0.133129 22 H 0.133416 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038874 2 C 0.499958 3 C -0.154921 4 C 0.165139 5 C 0.332359 6 C -0.239000 7 C -0.268895 10 O -0.405499 11 C 0.221149 12 C 0.437314 13 O -0.087013 15 O -0.461717 APT charges: 1 1 C 0.092639 2 C -0.017574 3 C 0.017111 4 C -0.143552 5 C 0.630882 6 C -0.166065 7 C 0.007166 8 H 0.024085 9 H 0.050038 10 O -0.936382 11 C 0.456365 12 C 1.219256 13 O -0.691511 14 H 0.293830 15 O -0.819361 16 H -0.014004 17 H -0.013989 18 H 0.055207 19 H 0.025812 20 H -0.012601 21 H -0.028573 22 H -0.028782 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022684 2 C -0.017574 3 C 0.042923 4 C -0.088344 5 C 0.630882 6 C -0.116027 7 C 0.031251 10 O -0.936382 11 C 0.428373 12 C 1.219256 13 O -0.397681 15 O -0.819361 Electronic spatial extent (au): = 3075.2515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3465 Y= 0.3652 Z= -0.0002 Tot= 1.3951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6675 YY= -68.0619 ZZ= -72.6846 XY= -7.4342 XZ= 0.0035 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1372 YY= 1.7428 ZZ= -2.8800 XY= -7.4342 XZ= 0.0035 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8998 YYY= 6.5506 ZZZ= 0.0115 XYY= -1.2618 XXY= 54.5527 XXZ= -0.0081 XZZ= -20.2840 YZZ= 0.1772 YYZ= -0.0105 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3435.4546 YYYY= -432.6369 ZZZZ= -91.9333 XXXY= -280.9154 XXXZ= 0.0486 YYYX= -25.7479 YYYZ= 0.0101 ZZZX= 0.0509 ZZZY= -0.0043 XXYY= -645.5572 XXZZ= -601.1945 YYZZ= -98.1527 XXYZ= -0.0040 YYXZ= -0.0453 ZZXY= 2.5505 N-N= 6.543844170643D+02 E-N=-2.651631099543D+03 KE= 5.726033273047D+02 Exact polarizability: 167.463 2.389 118.316 0.005 0.001 72.428 Approx polarizability: 216.938 5.247 200.343 0.004 0.002 113.344 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6769 -0.6576 -0.0010 -0.0006 0.0001 2.2933 Low frequencies --- 21.9205 36.3929 44.1532 Diagonal vibrational polarizability: 19.1702926 10.3168772 182.8219201 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 21.9175 36.3788 44.1208 Red. masses -- 6.8010 3.6138 1.1760 Frc consts -- 0.0019 0.0028 0.0013 IR Inten -- 2.8318 0.0613 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.09 0.00 0.00 -0.21 0.00 0.00 0.01 2 6 0.00 -0.00 0.03 -0.00 -0.00 -0.06 -0.00 -0.00 0.03 3 6 0.00 -0.00 -0.16 -0.00 -0.00 -0.04 -0.00 -0.00 0.05 4 6 0.00 0.00 -0.21 -0.00 -0.00 0.06 0.00 -0.00 0.02 5 6 0.00 0.00 -0.07 -0.00 -0.00 0.14 -0.00 -0.00 -0.03 6 6 0.00 -0.00 0.10 -0.00 -0.00 0.15 -0.00 -0.00 -0.05 7 6 0.00 -0.00 0.15 0.00 -0.00 0.05 0.00 -0.00 -0.01 8 1 0.00 -0.00 0.29 0.00 -0.00 0.06 0.00 -0.00 -0.02 9 1 0.00 -0.00 0.20 0.00 -0.00 0.23 -0.00 -0.00 -0.08 10 8 0.00 0.00 -0.13 0.00 -0.00 0.21 0.00 -0.00 -0.05 11 6 -0.00 0.00 -0.01 -0.00 -0.00 0.09 -0.00 -0.00 -0.04 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.07 -0.00 0.00 0.01 13 8 -0.00 0.00 0.44 0.00 0.00 -0.06 0.00 0.00 0.02 14 1 -0.00 0.00 0.43 0.00 0.00 -0.17 0.00 0.00 0.05 15 8 -0.00 -0.00 -0.30 -0.00 0.00 -0.21 -0.00 0.00 0.04 16 1 -0.03 -0.09 0.05 0.10 0.02 0.10 -0.03 0.01 -0.05 17 1 0.03 0.09 0.05 -0.10 -0.02 0.10 0.03 -0.01 -0.05 18 1 0.00 0.00 -0.34 -0.00 -0.00 0.06 -0.00 -0.00 0.04 19 1 0.00 -0.00 -0.26 -0.00 -0.00 -0.11 -0.00 -0.00 0.09 20 1 0.00 -0.00 0.20 -0.00 -0.00 0.12 -0.00 -0.00 0.57 21 1 0.03 -0.09 0.05 -0.13 -0.32 -0.45 -0.06 -0.49 -0.28 22 1 -0.03 0.09 0.05 0.13 0.32 -0.45 0.06 0.49 -0.28 4 5 6 A A A Frequencies -- 99.0888 110.9902 150.1142 Red. masses -- 5.7210 2.3869 4.1027 Frc consts -- 0.0331 0.0173 0.0545 IR Inten -- 0.1332 4.1160 0.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.22 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.26 2 6 0.01 0.07 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.07 3 6 -0.09 0.02 -0.00 0.00 -0.00 0.04 0.00 -0.00 -0.17 4 6 -0.10 -0.10 -0.00 0.00 0.00 0.02 0.00 0.00 -0.14 5 6 -0.01 -0.17 -0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 6 6 0.09 -0.12 -0.00 -0.00 0.00 -0.10 -0.00 0.00 -0.13 7 6 0.10 -0.00 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 -0.15 8 1 0.19 0.03 -0.00 -0.00 0.00 -0.13 -0.00 -0.00 -0.15 9 1 0.15 -0.17 -0.00 -0.00 0.00 -0.14 -0.00 0.00 -0.11 10 8 -0.01 -0.22 -0.00 0.00 0.00 -0.08 0.00 0.00 0.30 11 6 -0.07 -0.16 0.00 0.00 0.00 0.29 0.00 0.00 0.03 12 6 -0.02 0.06 0.00 -0.00 -0.00 0.03 0.00 -0.00 0.01 13 8 0.22 0.09 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 14 1 0.25 0.26 -0.00 -0.00 -0.00 -0.18 0.00 -0.00 -0.05 15 8 -0.16 0.22 -0.00 -0.00 -0.00 -0.09 0.00 -0.00 -0.02 16 1 -0.14 -0.17 -0.00 0.02 -0.33 0.53 0.06 0.18 -0.08 17 1 -0.14 -0.17 0.00 -0.02 0.33 0.53 -0.06 -0.18 -0.08 18 1 -0.19 -0.14 -0.00 0.00 0.00 0.07 0.00 0.00 -0.14 19 1 -0.17 0.07 -0.00 0.00 -0.00 0.11 0.00 -0.00 -0.19 20 1 0.14 0.26 -0.00 0.00 -0.00 0.07 0.00 -0.00 0.53 21 1 -0.03 0.28 0.00 0.02 -0.03 0.03 0.21 -0.17 0.27 22 1 -0.02 0.27 0.00 -0.02 0.03 0.03 -0.21 0.17 0.27 7 8 9 A A A Frequencies -- 220.3806 300.4042 331.5673 Red. masses -- 6.2668 4.1921 4.2413 Frc consts -- 0.1793 0.2229 0.2747 IR Inten -- 0.2772 1.1301 3.4652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.12 -0.00 -0.09 0.25 0.00 0.00 0.00 -0.11 2 6 -0.15 0.02 -0.00 -0.11 -0.11 -0.00 -0.00 -0.00 0.29 3 6 -0.09 0.06 0.00 -0.08 -0.11 -0.00 -0.00 -0.00 0.14 4 6 -0.08 0.11 0.00 -0.04 -0.08 0.00 -0.00 -0.00 -0.22 5 6 -0.07 0.11 0.00 -0.01 -0.07 0.00 -0.00 0.00 -0.19 6 6 -0.14 0.09 0.00 -0.08 -0.11 0.00 -0.00 -0.00 -0.18 7 6 -0.17 0.04 0.00 -0.07 -0.15 -0.00 -0.00 -0.00 0.12 8 1 -0.18 0.04 -0.00 -0.07 -0.14 0.00 -0.00 -0.00 0.12 9 1 -0.17 0.12 0.00 -0.12 -0.09 0.00 -0.00 0.00 -0.26 10 8 -0.05 0.01 -0.00 0.05 0.08 -0.00 -0.00 0.00 0.16 11 6 0.12 -0.12 -0.00 0.07 0.11 -0.00 0.00 0.00 0.04 12 6 0.18 -0.10 -0.00 0.11 0.07 -0.00 0.00 0.00 0.02 13 8 0.40 -0.07 0.00 -0.01 0.06 -0.00 0.00 0.00 -0.01 14 1 0.43 0.11 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.06 15 8 0.09 0.01 -0.00 0.21 -0.04 0.00 0.00 -0.00 -0.01 16 1 0.19 -0.10 -0.00 0.08 0.11 0.00 0.01 0.10 -0.03 17 1 0.19 -0.10 0.00 0.08 0.11 -0.00 -0.01 -0.10 -0.03 18 1 -0.07 0.11 0.00 -0.06 -0.09 0.00 -0.00 -0.00 -0.35 19 1 -0.04 0.02 0.00 -0.04 -0.14 -0.00 -0.00 -0.00 0.17 20 1 -0.30 -0.15 0.00 0.25 0.34 -0.00 -0.00 0.00 -0.36 21 1 -0.12 -0.18 -0.00 -0.24 0.40 0.00 -0.32 0.11 -0.22 22 1 -0.12 -0.18 0.00 -0.24 0.40 -0.00 0.32 -0.11 -0.22 10 11 12 A A A Frequencies -- 375.9471 424.3282 507.0276 Red. masses -- 3.9078 2.9789 5.4141 Frc consts -- 0.3254 0.3160 0.8200 IR Inten -- 2.5823 0.1511 2.3440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.16 -0.00 0.00 0.00 0.00 0.17 -0.04 0.00 2 6 -0.05 0.16 0.00 0.00 -0.00 -0.02 0.11 0.07 0.00 3 6 -0.10 0.14 0.00 0.00 -0.00 0.21 -0.07 -0.00 -0.00 4 6 -0.12 -0.05 -0.00 0.00 0.00 -0.20 -0.09 -0.21 0.00 5 6 0.02 -0.14 -0.00 -0.00 0.00 -0.00 -0.14 -0.13 0.00 6 6 0.05 -0.11 0.00 -0.00 0.00 0.22 -0.02 -0.12 0.00 7 6 0.05 0.09 -0.00 -0.00 -0.00 -0.21 0.06 0.09 -0.00 8 1 0.21 0.15 -0.00 -0.00 -0.00 -0.45 0.10 0.11 -0.00 9 1 0.13 -0.17 0.00 -0.00 0.00 0.48 0.16 -0.25 -0.00 10 8 0.06 -0.08 0.00 -0.00 0.00 -0.00 -0.10 0.28 -0.00 11 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.03 0.22 -0.00 12 6 0.08 0.11 -0.00 -0.00 -0.00 -0.01 -0.06 -0.07 0.00 13 8 -0.09 0.10 -0.00 0.00 -0.00 0.00 0.16 -0.06 -0.00 14 1 -0.12 -0.05 0.00 0.00 0.00 0.04 0.21 0.23 -0.00 15 8 0.19 -0.01 0.00 -0.00 0.00 0.01 -0.05 -0.09 -0.00 16 1 -0.05 0.01 0.00 0.03 -0.01 0.00 0.11 0.24 0.01 17 1 -0.05 0.01 -0.00 -0.03 0.01 0.00 0.11 0.24 -0.01 18 1 -0.29 -0.13 -0.00 0.00 0.00 -0.40 -0.16 -0.25 -0.00 19 1 -0.19 0.21 0.00 0.00 -0.00 0.47 -0.26 0.13 -0.00 20 1 -0.43 -0.25 0.00 0.00 0.00 0.03 0.03 -0.08 0.00 21 1 0.05 -0.31 -0.00 0.04 -0.01 0.02 0.22 -0.10 -0.00 22 1 0.05 -0.31 0.00 -0.04 0.01 0.02 0.22 -0.10 0.00 13 14 15 A A A Frequencies -- 518.1964 527.3654 534.5703 Red. masses -- 2.3365 6.7459 1.5387 Frc consts -- 0.3697 1.1054 0.2591 IR Inten -- 11.7863 2.4773 33.5307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.29 -0.02 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.20 0.16 -0.06 -0.00 -0.00 0.00 -0.01 3 6 -0.00 -0.00 -0.08 -0.04 -0.12 0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.02 -0.09 -0.01 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.25 -0.21 0.08 -0.00 0.00 -0.00 -0.03 6 6 -0.00 0.00 -0.01 -0.06 0.17 0.00 0.00 -0.00 -0.02 7 6 -0.00 0.00 -0.10 -0.03 0.06 0.00 0.00 -0.00 0.01 8 1 -0.00 0.00 -0.48 -0.23 -0.02 0.00 0.00 0.00 0.07 9 1 -0.00 0.00 -0.38 -0.02 0.13 0.00 0.00 -0.00 0.05 10 8 -0.00 -0.00 -0.05 -0.23 -0.14 0.00 0.00 0.00 0.04 11 6 -0.00 -0.00 -0.01 -0.15 -0.14 -0.00 0.00 0.00 -0.01 12 6 0.00 0.00 -0.04 0.06 0.12 -0.00 -0.00 -0.00 -0.20 13 8 -0.00 0.00 -0.00 0.00 0.16 -0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.14 -0.00 0.12 0.00 0.00 -0.00 0.81 15 8 0.00 -0.00 0.01 0.27 -0.08 0.00 -0.00 0.00 0.06 16 1 0.02 -0.07 0.04 -0.25 -0.15 -0.01 0.24 -0.22 0.19 17 1 -0.02 0.07 0.04 -0.25 -0.15 0.01 -0.24 0.22 0.19 18 1 0.00 0.00 -0.42 0.10 0.08 0.00 -0.00 -0.00 0.06 19 1 -0.00 -0.00 -0.47 -0.12 -0.06 0.00 0.00 0.00 0.04 20 1 -0.00 0.00 -0.06 0.33 -0.01 0.00 -0.00 0.00 -0.00 21 1 -0.17 0.01 -0.07 0.27 -0.00 -0.00 0.01 0.00 0.00 22 1 0.17 -0.01 -0.07 0.26 0.00 0.00 -0.01 -0.00 0.00 16 17 18 A A A Frequencies -- 621.4472 656.7930 685.9820 Red. masses -- 3.8470 6.8468 1.6749 Frc consts -- 0.8753 1.7402 0.4644 IR Inten -- 66.5433 0.3127 91.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.00 0.01 0.05 0.00 0.00 0.00 -0.00 2 6 0.05 -0.00 -0.00 0.01 0.10 -0.00 0.00 0.00 -0.01 3 6 -0.07 -0.04 -0.00 0.32 0.16 0.00 0.00 -0.00 0.01 4 6 -0.08 -0.06 0.00 0.27 -0.21 -0.00 0.00 -0.00 -0.00 5 6 -0.08 -0.01 -0.00 -0.02 -0.10 -0.00 -0.00 0.00 0.01 6 6 -0.05 0.01 0.00 -0.31 -0.14 0.00 -0.00 0.00 0.01 7 6 -0.03 0.04 -0.00 -0.27 0.24 0.00 -0.00 0.00 0.01 8 1 -0.08 0.02 0.00 -0.20 0.28 0.00 -0.00 0.00 -0.02 9 1 0.02 -0.04 0.00 -0.20 -0.22 0.00 -0.00 0.00 -0.07 10 8 -0.03 0.05 -0.00 -0.00 -0.06 -0.00 -0.00 -0.00 -0.02 11 6 0.20 -0.09 0.00 -0.02 -0.08 -0.00 -0.00 -0.00 0.05 12 6 0.19 -0.03 0.00 0.02 0.01 -0.00 0.00 0.00 0.18 13 8 -0.14 -0.10 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.11 14 1 -0.23 -0.68 -0.00 -0.03 -0.05 -0.00 0.00 0.00 0.89 15 8 -0.04 0.25 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.08 16 1 0.29 -0.06 -0.01 -0.05 -0.08 -0.00 -0.19 0.17 -0.11 17 1 0.29 -0.06 0.01 -0.05 -0.08 0.00 0.19 -0.17 -0.11 18 1 -0.07 -0.05 0.00 0.19 -0.25 -0.00 0.00 -0.00 -0.02 19 1 -0.16 0.02 0.00 0.24 0.22 0.00 0.00 0.00 0.01 20 1 0.09 -0.02 0.00 0.11 0.08 -0.00 0.00 -0.00 0.01 21 1 0.12 -0.02 -0.00 -0.04 0.11 0.00 0.02 -0.00 0.01 22 1 0.12 -0.02 0.00 -0.04 0.11 -0.00 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 719.8700 767.3244 812.2282 Red. masses -- 2.9281 4.8769 1.3613 Frc consts -- 0.8940 1.6918 0.5291 IR Inten -- 2.1006 22.6550 22.3557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 0.29 -0.02 0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 -0.21 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 3 6 0.00 -0.00 0.16 -0.13 0.08 0.00 0.00 0.00 0.02 4 6 0.00 -0.00 -0.12 -0.13 0.16 -0.00 0.00 -0.00 0.02 5 6 -0.00 -0.00 0.22 0.11 -0.01 0.00 -0.00 -0.00 0.08 6 6 0.00 0.00 -0.12 -0.18 -0.07 -0.00 0.00 0.00 -0.13 7 6 0.00 0.00 0.16 -0.18 -0.04 0.00 0.00 0.00 -0.08 8 1 0.00 -0.00 0.24 -0.24 -0.07 0.00 0.00 -0.00 0.56 9 1 0.00 0.00 -0.55 -0.36 0.06 0.00 0.00 -0.00 0.76 10 8 -0.00 0.00 -0.01 0.24 -0.10 -0.00 -0.00 0.00 -0.02 11 6 -0.00 -0.00 -0.00 0.06 0.08 -0.00 -0.00 -0.00 -0.01 12 6 0.00 0.00 -0.02 -0.08 -0.01 -0.00 0.00 0.00 0.02 13 8 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 14 1 -0.00 -0.00 -0.05 0.05 0.22 -0.00 -0.00 -0.00 0.02 15 8 0.00 0.00 0.01 -0.06 -0.06 0.00 0.00 0.00 -0.01 16 1 0.00 -0.03 0.02 0.01 0.06 0.01 0.01 -0.00 -0.00 17 1 -0.00 0.03 0.02 0.01 0.06 -0.01 -0.01 0.00 -0.00 18 1 0.00 -0.00 -0.52 -0.33 0.07 -0.00 0.00 -0.00 -0.23 19 1 0.00 -0.00 0.23 -0.13 0.08 0.00 0.00 -0.00 -0.10 20 1 0.00 -0.00 0.09 0.31 -0.02 -0.00 -0.00 0.00 -0.05 21 1 0.24 -0.02 0.08 0.31 -0.03 -0.00 -0.08 0.00 -0.03 22 1 -0.24 0.02 0.07 0.31 -0.03 0.00 0.08 -0.00 -0.03 22 23 24 A A A Frequencies -- 835.7087 853.5527 884.8118 Red. masses -- 1.4805 5.5010 4.4284 Frc consts -- 0.6092 2.3613 2.0427 IR Inten -- 35.1056 15.5165 14.2878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.10 0.01 -0.00 0.03 -0.00 0.00 2 6 -0.00 0.00 0.04 0.06 -0.01 0.00 -0.02 0.01 0.00 3 6 0.00 -0.00 -0.09 -0.11 -0.25 -0.00 0.04 0.09 0.00 4 6 0.00 -0.00 -0.13 -0.01 -0.23 -0.00 0.00 0.05 0.00 5 6 -0.00 0.00 0.12 -0.03 0.01 0.00 -0.02 0.01 0.00 6 6 0.00 -0.00 -0.02 0.04 0.24 -0.00 -0.02 -0.11 -0.00 7 6 0.00 -0.00 -0.01 -0.06 0.26 0.00 0.04 -0.11 -0.00 8 1 0.00 -0.00 0.11 -0.27 0.18 0.00 0.14 -0.07 -0.00 9 1 0.00 -0.00 -0.01 0.18 0.15 0.00 0.03 -0.15 -0.00 10 8 -0.00 0.00 -0.02 0.19 -0.07 -0.00 -0.11 0.11 0.00 11 6 -0.00 -0.00 -0.00 0.19 -0.01 -0.00 0.23 -0.24 0.00 12 6 0.00 0.00 0.00 -0.10 -0.02 0.00 -0.08 -0.05 0.00 13 8 0.00 -0.00 -0.00 -0.02 0.12 -0.00 -0.06 0.26 -0.00 14 1 -0.00 -0.00 0.00 0.02 0.36 -0.00 -0.03 0.39 0.00 15 8 0.00 0.00 -0.00 -0.08 -0.08 0.00 -0.06 -0.10 0.00 16 1 -0.00 -0.00 -0.00 0.25 0.00 0.00 0.48 -0.16 -0.02 17 1 0.00 0.00 -0.00 0.25 0.00 -0.00 0.48 -0.16 0.02 18 1 0.00 0.00 0.68 0.15 -0.17 0.00 -0.05 0.03 -0.00 19 1 0.00 -0.00 0.66 -0.28 -0.13 0.00 0.08 0.06 -0.00 20 1 -0.00 0.00 -0.07 -0.13 0.01 -0.00 0.02 -0.00 0.00 21 1 -0.13 0.01 -0.04 -0.12 0.02 -0.00 0.04 -0.01 -0.00 22 1 0.13 -0.01 -0.04 -0.12 0.02 0.00 0.04 -0.01 0.00 25 26 27 A A A Frequencies -- 933.8743 967.5994 1006.3790 Red. masses -- 1.3293 1.3372 1.4407 Frc consts -- 0.6831 0.7377 0.8597 IR Inten -- 0.1588 0.3074 5.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 -0.00 0.00 0.01 -0.01 -0.14 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.00 3 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.12 0.01 0.09 -0.00 4 6 0.00 -0.00 0.04 0.00 -0.00 0.11 -0.03 -0.00 0.00 5 6 -0.00 -0.00 -0.03 0.00 0.00 -0.02 -0.01 -0.03 -0.00 6 6 0.00 -0.00 0.10 -0.00 -0.00 -0.03 0.04 0.04 0.00 7 6 0.00 0.00 -0.12 -0.00 -0.00 0.05 0.01 0.03 0.00 8 1 0.00 -0.00 0.74 -0.00 0.00 -0.26 -0.02 0.02 -0.00 9 1 0.00 0.00 -0.54 -0.00 -0.00 0.13 0.10 0.00 0.00 10 8 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 11 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 12 6 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.02 0.01 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 1 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 18 1 0.00 -0.00 -0.24 0.00 -0.00 -0.61 -0.21 -0.08 -0.00 19 1 0.00 -0.00 0.17 0.00 -0.00 0.71 -0.04 0.13 0.00 20 1 -0.00 0.00 -0.08 -0.00 0.00 -0.02 0.70 0.06 -0.00 21 1 -0.13 -0.00 -0.04 -0.05 0.00 -0.02 -0.33 0.28 0.06 22 1 0.13 0.00 -0.04 0.05 -0.00 -0.02 -0.33 0.28 -0.06 28 29 30 A A A Frequencies -- 1033.8536 1035.1767 1065.7564 Red. masses -- 2.5702 2.0098 1.5085 Frc consts -- 1.6186 1.2689 1.0095 IR Inten -- 2.4825 0.1566 2.7087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.15 2 6 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.14 3 6 -0.04 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.04 4 6 -0.01 0.20 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 6 6 -0.03 -0.19 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 7 6 0.00 0.19 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 8 1 0.27 0.31 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.19 9 1 0.29 -0.42 -0.00 -0.00 0.00 0.06 -0.00 0.00 0.01 10 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 0.00 0.00 11 6 -0.00 0.01 0.00 0.00 0.00 0.22 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.19 -0.00 0.00 -0.00 13 8 0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 -0.00 0.00 14 1 -0.00 -0.01 0.00 -0.00 0.00 0.03 -0.00 -0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 16 1 0.02 0.01 0.00 -0.19 0.59 -0.25 -0.00 0.01 -0.00 17 1 0.02 0.01 -0.00 0.19 -0.59 -0.25 0.00 -0.01 -0.00 18 1 0.32 0.35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.19 -0.32 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.15 20 1 0.17 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.32 21 1 -0.12 0.08 0.02 0.01 0.00 0.00 -0.60 -0.03 -0.18 22 1 -0.12 0.08 -0.02 -0.01 -0.00 0.00 0.61 0.02 -0.18 31 32 33 A A A Frequencies -- 1099.4038 1140.5862 1189.1307 Red. masses -- 6.0208 1.3036 2.1648 Frc consts -- 4.2876 0.9992 1.8035 IR Inten -- 61.8403 17.2735 277.0212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.03 0.00 -0.00 0.00 -0.00 2 6 0.03 -0.01 -0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 3 6 0.12 0.07 0.00 -0.07 0.01 -0.00 0.01 0.02 -0.00 4 6 -0.01 0.04 0.00 0.06 -0.03 -0.00 -0.00 0.00 -0.00 5 6 -0.21 -0.01 0.00 -0.02 0.02 0.00 -0.06 0.01 0.00 6 6 -0.01 0.00 0.00 -0.08 -0.01 0.00 0.01 -0.01 0.00 7 6 0.04 -0.08 0.00 0.07 -0.04 0.00 -0.01 -0.02 -0.00 8 1 -0.02 -0.11 -0.00 0.39 0.09 -0.00 -0.10 -0.06 0.00 9 1 0.11 -0.09 -0.00 -0.37 0.18 0.00 0.19 -0.14 -0.00 10 8 -0.16 -0.32 -0.00 0.01 -0.01 -0.00 0.02 0.01 -0.00 11 6 0.25 0.37 -0.00 0.01 0.00 0.00 0.05 -0.07 0.00 12 6 0.00 -0.04 0.00 -0.00 0.01 -0.00 -0.10 0.15 -0.00 13 8 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.05 -0.18 0.00 14 1 0.02 0.14 -0.00 0.01 0.03 -0.00 0.14 0.89 -0.00 15 8 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.07 0.06 -0.00 16 1 0.32 0.29 0.04 -0.01 0.00 -0.00 0.10 -0.01 -0.03 17 1 0.32 0.29 -0.04 -0.01 0.00 0.00 0.10 -0.01 0.03 18 1 0.22 0.16 -0.00 0.54 0.18 -0.00 0.08 0.05 -0.00 19 1 0.24 -0.01 -0.00 -0.46 0.28 0.00 -0.02 0.04 0.00 20 1 -0.16 -0.00 -0.00 0.11 0.00 -0.00 0.00 0.00 0.00 21 1 0.03 -0.05 -0.02 -0.06 0.06 0.02 0.01 -0.00 0.00 22 1 0.03 -0.05 0.02 -0.06 0.06 -0.02 0.01 -0.00 -0.00 34 35 36 A A A Frequencies -- 1204.2216 1227.7046 1264.6234 Red. masses -- 1.1827 3.5174 3.9414 Frc consts -- 1.0105 3.1237 3.7138 IR Inten -- 21.3822 3.3729 313.6801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.15 0.03 -0.00 -0.01 -0.02 -0.00 2 6 -0.00 0.01 -0.00 0.37 -0.10 0.00 0.06 0.07 -0.00 3 6 0.03 -0.05 0.00 0.05 0.02 -0.00 -0.03 -0.09 0.00 4 6 -0.03 -0.02 -0.00 -0.06 0.11 0.00 0.02 -0.01 0.00 5 6 0.03 0.01 -0.00 -0.03 -0.03 0.00 0.34 0.04 -0.00 6 6 -0.05 0.02 0.00 -0.14 -0.04 0.00 0.10 -0.09 -0.00 7 6 0.05 0.03 0.00 0.10 0.00 -0.00 -0.12 0.04 0.00 8 1 0.50 0.22 -0.00 -0.37 -0.21 0.00 -0.39 -0.07 0.00 9 1 -0.44 0.29 0.00 -0.26 0.03 0.00 -0.22 0.14 -0.00 10 8 -0.03 -0.01 -0.00 0.04 0.02 0.00 -0.24 -0.03 -0.00 11 6 0.03 0.00 0.00 -0.02 -0.03 -0.00 0.10 0.07 0.00 12 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 13 8 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 14 1 0.02 0.16 -0.00 -0.00 -0.02 0.00 0.05 0.32 -0.00 15 8 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 16 1 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.12 -0.02 0.01 17 1 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.13 -0.02 -0.01 18 1 -0.42 -0.19 0.00 -0.42 -0.04 0.00 -0.11 -0.08 -0.00 19 1 0.32 -0.26 -0.00 -0.27 0.26 0.00 -0.53 0.25 0.00 20 1 0.02 -0.00 -0.00 -0.35 -0.01 0.00 0.00 -0.01 -0.00 21 1 -0.01 0.00 -0.00 -0.21 0.03 -0.03 -0.08 0.07 0.01 22 1 -0.01 0.00 0.00 -0.21 0.02 0.03 -0.07 0.07 -0.01 37 38 39 A A A Frequencies -- 1267.0572 1326.4432 1344.8519 Red. masses -- 1.0791 5.9333 1.3726 Frc consts -- 1.0207 6.1507 1.4626 IR Inten -- 2.4320 29.0882 1.6802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.04 -0.06 -0.00 0.01 0.04 0.00 2 6 -0.00 -0.00 -0.00 0.10 0.27 0.00 -0.03 -0.13 -0.00 3 6 0.00 0.00 0.00 0.21 -0.13 0.00 0.01 -0.01 -0.00 4 6 -0.00 0.00 0.00 -0.20 -0.10 0.00 0.07 0.02 -0.00 5 6 -0.00 -0.00 -0.00 -0.11 0.38 0.00 0.02 0.07 0.00 6 6 -0.00 0.00 0.00 0.07 -0.15 -0.00 -0.04 0.03 0.00 7 6 0.00 -0.00 0.00 -0.14 -0.17 -0.00 -0.02 0.00 0.00 8 1 0.00 0.00 0.00 0.37 0.03 -0.00 0.45 0.21 0.00 9 1 0.00 -0.00 -0.04 0.16 -0.24 0.00 0.40 -0.27 -0.00 10 8 0.00 0.00 -0.04 0.11 -0.02 -0.00 -0.01 -0.02 -0.00 11 6 -0.00 -0.00 0.02 0.02 -0.01 0.00 -0.01 0.01 -0.00 12 6 -0.00 0.00 0.06 -0.02 0.03 -0.00 -0.01 0.01 -0.00 13 8 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.02 -0.03 -0.25 0.00 -0.00 -0.04 0.00 15 8 -0.00 -0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 16 1 0.66 0.24 -0.03 -0.19 -0.01 -0.02 0.03 -0.00 0.02 17 1 -0.66 -0.24 -0.03 -0.19 -0.01 0.02 0.03 -0.00 -0.02 18 1 0.00 0.00 -0.00 -0.17 -0.08 0.00 -0.39 -0.19 0.00 19 1 0.00 -0.00 -0.00 -0.17 0.14 0.00 -0.42 0.30 0.00 20 1 -0.00 0.00 0.00 0.19 0.01 -0.00 -0.07 0.01 0.00 21 1 0.00 0.00 0.00 -0.09 0.16 0.09 0.05 -0.10 -0.05 22 1 -0.00 -0.00 0.00 -0.09 0.16 -0.09 0.05 -0.10 0.05 40 41 42 A A A Frequencies -- 1376.6135 1409.8203 1418.4750 Red. masses -- 1.6352 2.1260 1.2457 Frc consts -- 1.8258 2.4896 1.4767 IR Inten -- 46.2134 38.2322 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.14 0.01 -0.00 2 6 0.00 0.02 0.00 -0.01 -0.03 -0.00 0.02 -0.00 -0.00 3 6 -0.00 -0.02 0.00 -0.03 0.03 -0.00 -0.01 -0.00 0.00 4 6 0.01 0.00 -0.00 0.02 -0.01 -0.00 0.01 0.01 0.00 5 6 0.04 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 6 6 0.02 -0.01 -0.00 -0.03 0.01 0.00 -0.01 -0.00 0.00 7 6 -0.01 0.01 0.00 0.04 0.01 0.00 0.01 0.01 0.00 8 1 -0.06 -0.01 0.00 -0.05 -0.03 -0.00 -0.04 -0.01 0.00 9 1 -0.12 0.09 0.00 0.09 -0.07 -0.00 -0.01 -0.00 -0.00 10 8 -0.02 -0.03 -0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 11 6 -0.06 -0.02 -0.00 0.21 -0.02 0.00 0.01 -0.00 0.00 12 6 -0.12 0.16 -0.00 -0.10 0.17 -0.00 -0.00 0.01 -0.00 13 8 0.06 -0.03 0.00 0.05 -0.03 0.00 0.00 -0.00 0.00 14 1 -0.05 -0.53 0.00 -0.04 -0.47 0.00 -0.00 -0.02 0.00 15 8 0.01 -0.03 0.00 -0.03 -0.06 0.00 -0.00 -0.00 0.00 16 1 0.55 0.14 -0.01 -0.55 -0.04 -0.11 -0.02 0.00 -0.01 17 1 0.55 0.14 0.01 -0.55 -0.04 0.11 -0.02 0.00 0.01 18 1 -0.03 -0.01 0.00 0.03 -0.00 -0.00 -0.03 -0.01 -0.00 19 1 -0.04 0.01 0.00 0.08 -0.06 -0.00 -0.01 -0.00 0.00 20 1 0.00 -0.00 -0.00 -0.05 -0.01 -0.00 0.50 0.17 0.00 21 1 -0.01 0.02 0.01 -0.04 -0.01 -0.03 0.52 -0.11 0.25 22 1 -0.01 0.02 -0.01 -0.04 -0.01 0.03 0.52 -0.11 -0.25 43 44 45 A A A Frequencies -- 1446.6275 1483.1123 1487.0799 Red. masses -- 2.5131 1.0956 1.0430 Frc consts -- 3.0987 1.4198 1.3590 IR Inten -- 4.1780 36.5978 6.4122 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 2 6 -0.01 0.14 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.02 3 6 -0.14 -0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 4 6 0.16 -0.03 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.00 5 6 0.03 0.11 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 6 6 -0.16 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 7 6 0.15 -0.04 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 8 1 -0.31 -0.25 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.01 9 1 0.29 -0.32 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 8 -0.01 -0.03 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 11 6 -0.03 0.03 0.00 -0.00 -0.07 -0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.01 0.00 0.02 -0.03 -0.00 0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 14 1 0.00 0.03 -0.00 0.00 0.05 -0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 16 1 0.07 -0.09 0.09 -0.07 0.55 -0.42 -0.00 0.00 -0.00 17 1 0.07 -0.09 -0.09 -0.07 0.55 0.42 0.00 0.00 0.00 18 1 -0.31 -0.26 0.00 -0.07 -0.03 0.00 -0.00 -0.00 -0.00 19 1 0.16 -0.26 0.00 -0.04 0.01 0.00 0.00 -0.00 -0.01 20 1 -0.08 -0.08 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.71 21 1 0.01 0.27 0.17 0.01 0.05 0.04 -0.28 0.41 0.05 22 1 0.01 0.28 -0.17 0.01 0.06 -0.04 0.27 -0.41 0.05 46 47 48 A A A Frequencies -- 1500.0501 1547.0158 1617.6260 Red. masses -- 1.1290 2.4529 5.8985 Frc consts -- 1.4967 3.4587 9.0939 IR Inten -- 9.4516 133.7833 14.8608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.00 -0.03 0.00 0.00 0.00 0.02 -0.00 2 6 -0.00 -0.04 -0.00 0.15 -0.03 0.00 -0.02 -0.31 -0.00 3 6 0.03 -0.00 -0.00 -0.08 0.11 0.00 -0.13 0.21 0.00 4 6 -0.02 0.02 -0.00 -0.12 -0.10 0.00 -0.03 -0.18 0.00 5 6 -0.01 -0.05 -0.00 0.17 0.01 -0.00 -0.02 0.36 0.00 6 6 0.03 0.02 0.00 -0.09 0.09 0.00 0.12 -0.25 -0.00 7 6 -0.04 -0.00 0.00 -0.08 -0.08 -0.00 0.08 0.19 0.00 8 1 0.13 0.07 -0.00 0.39 0.11 0.00 -0.29 0.04 0.00 9 1 -0.00 0.05 -0.00 0.41 -0.25 -0.00 -0.41 0.10 0.00 10 8 -0.00 0.01 0.00 -0.03 -0.01 0.00 0.02 -0.04 -0.00 11 6 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 12 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 13 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 15 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.01 -0.05 0.03 0.06 0.11 -0.07 0.02 -0.00 0.02 17 1 -0.01 -0.05 -0.03 0.06 0.11 0.07 0.02 -0.00 -0.02 18 1 0.02 0.04 0.00 0.43 0.12 -0.00 0.15 -0.12 0.00 19 1 -0.05 0.06 0.00 0.42 -0.23 0.00 0.33 -0.11 0.00 20 1 -0.44 -0.15 -0.00 -0.04 0.00 -0.00 -0.25 -0.05 -0.00 21 1 0.19 0.46 0.35 -0.03 0.01 0.00 0.12 0.09 0.10 22 1 0.19 0.46 -0.34 -0.03 0.01 -0.00 0.12 0.09 -0.09 49 50 51 A A A Frequencies -- 1654.0452 1802.7027 3006.1096 Red. masses -- 5.7104 9.7814 1.0554 Frc consts -- 9.2047 18.7284 5.6191 IR Inten -- 30.8953 386.6929 33.0467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.23 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.28 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.31 0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.18 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.23 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.30 -0.10 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.38 0.18 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.16 0.22 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.00 10 8 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.02 0.01 0.00 -0.07 -0.01 0.00 0.02 -0.06 -0.00 12 6 -0.00 -0.00 -0.00 0.58 0.42 -0.00 -0.00 -0.00 -0.00 13 8 0.00 0.00 -0.00 -0.05 -0.05 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.01 0.00 0.05 0.48 -0.00 -0.00 0.00 -0.00 15 8 -0.00 -0.00 0.00 -0.35 -0.29 0.00 0.00 0.00 0.00 16 1 -0.05 -0.04 0.03 0.14 0.03 0.01 -0.09 0.39 0.58 17 1 -0.05 -0.04 -0.03 0.14 0.03 -0.01 -0.09 0.39 -0.58 18 1 -0.30 -0.21 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.24 -0.30 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.05 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 21 1 -0.09 -0.03 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.01 22 1 -0.09 -0.03 0.05 0.00 -0.00 -0.00 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 3021.0696 3040.1218 3065.4064 Red. masses -- 1.0372 1.1050 1.1005 Frc consts -- 5.5772 6.0171 6.0928 IR Inten -- 37.9802 10.3494 16.6889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.09 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 -0.11 0.41 0.56 -0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.11 -0.41 0.57 0.00 -0.00 0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.10 -0.41 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 21 1 0.25 0.27 -0.52 0.00 0.00 -0.00 -0.29 -0.32 0.56 22 1 0.25 0.27 0.53 -0.00 -0.00 -0.00 0.29 0.31 0.56 55 56 57 A A A Frequencies -- 3096.5381 3155.6405 3159.1977 Red. masses -- 1.0999 1.0888 1.0890 Frc consts -- 6.2137 6.3879 6.4036 IR Inten -- 16.5479 13.5822 15.8301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.05 -0.07 0.00 0.00 0.01 -0.00 4 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 7 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.08 -0.00 8 1 0.02 -0.03 -0.00 -0.04 0.08 0.00 -0.38 0.89 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.16 -0.00 10 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 0.00 0.09 -0.22 0.00 -0.02 0.05 0.00 19 1 -0.01 -0.01 0.00 0.56 0.78 -0.00 -0.04 -0.06 0.00 20 1 -0.23 0.87 0.00 -0.00 0.01 0.00 -0.01 0.03 0.00 21 1 0.12 0.11 -0.25 0.01 0.00 -0.01 0.00 0.00 -0.00 22 1 0.12 0.11 0.24 0.01 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3188.8139 3199.1565 3742.7390 Red. masses -- 1.0928 1.0912 1.0641 Frc consts -- 6.5473 6.5797 8.7824 IR Inten -- 3.8111 7.9439 84.0278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.04 -0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.05 -0.07 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 8 1 0.01 -0.03 -0.00 -0.08 0.18 0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 0.56 0.80 0.00 -0.00 0.00 -0.00 10 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.01 0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.98 -0.18 -0.00 15 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 18 1 -0.40 0.88 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.14 0.19 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 166.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 511.148623 4812.237466 5300.968441 X 0.999995 -0.003250 0.000003 Y 0.003250 0.999995 0.000005 Z -0.000003 -0.000005 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16945 0.01800 0.01634 Rotational constants (GHZ): 3.53076 0.37503 0.34045 Zero-point vibrational energy 457958.8 (Joules/Mol) 109.45479 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.53 52.34 63.48 142.57 159.69 (Kelvin) 215.98 317.08 432.21 477.05 540.90 610.51 729.50 745.57 758.76 769.13 894.12 944.98 986.98 1035.73 1104.01 1168.62 1202.40 1228.07 1273.05 1343.64 1392.16 1447.95 1487.48 1489.39 1533.39 1581.80 1641.05 1710.89 1732.61 1766.39 1819.51 1823.01 1908.46 1934.94 1980.64 2028.42 2040.87 2081.37 2133.87 2139.58 2158.24 2225.81 2327.40 2379.80 2593.69 4325.12 4346.65 4374.06 4410.44 4455.23 4540.26 4545.38 4587.99 4602.87 5384.97 Zero-point correction= 0.174427 (Hartree/Particle) Thermal correction to Energy= 0.186015 Thermal correction to Enthalpy= 0.186959 Thermal correction to Gibbs Free Energy= 0.134286 Sum of electronic and zero-point Energies= -574.662668 Sum of electronic and thermal Energies= -574.651081 Sum of electronic and thermal Enthalpies= -574.650136 Sum of electronic and thermal Free Energies= -574.702809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.726 41.887 110.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.230 Rotational 0.889 2.981 30.945 Vibrational 114.948 35.925 38.683 Vibration 1 0.593 1.985 6.452 Vibration 2 0.594 1.982 5.447 Vibration 3 0.595 1.980 5.065 Vibration 4 0.604 1.950 3.472 Vibration 5 0.607 1.940 3.252 Vibration 6 0.618 1.903 2.671 Vibration 7 0.647 1.810 1.956 Vibration 8 0.693 1.673 1.415 Vibration 9 0.714 1.612 1.252 Vibration 10 0.747 1.521 1.055 Vibration 11 0.786 1.417 0.877 Vibration 12 0.862 1.234 0.641 Vibration 13 0.873 1.210 0.614 Vibration 14 0.882 1.189 0.593 Vibration 15 0.890 1.174 0.577 Q Log10(Q) Ln(Q) Total Bot 0.170845D-61 -61.767398 -142.224690 Total V=0 0.290753D+19 18.463524 42.513834 Vib (Bot) 0.157133D-75 -75.803732 -174.544542 Vib (Bot) 1 0.945035D+01 0.975448 2.246052 Vib (Bot) 2 0.568899D+01 0.755035 1.738532 Vib (Bot) 3 0.468790D+01 0.670978 1.544984 Vib (Bot) 4 0.207151D+01 0.316287 0.728278 Vib (Bot) 5 0.184492D+01 0.265978 0.612437 Vib (Bot) 6 0.135072D+01 0.130565 0.300637 Vib (Bot) 7 0.897411D+00 -0.047009 -0.108242 Vib (Bot) 8 0.632925D+00 -0.198648 -0.457404 Vib (Bot) 9 0.562980D+00 -0.249507 -0.574512 Vib (Bot) 10 0.482291D+00 -0.316691 -0.729207 Vib (Bot) 11 0.412432D+00 -0.384647 -0.885683 Vib (Bot) 12 0.322122D+00 -0.491979 -1.132824 Vib (Bot) 13 0.312006D+00 -0.505837 -1.164733 Vib (Bot) 14 0.304003D+00 -0.517122 -1.190717 Vib (Bot) 15 0.297897D+00 -0.525934 -1.211007 Vib (V=0) 0.267418D+05 4.427190 10.193982 Vib (V=0) 1 0.996357D+01 0.998415 2.298936 Vib (V=0) 2 0.621092D+01 0.793156 1.826309 Vib (V=0) 3 0.521449D+01 0.717212 1.651441 Vib (V=0) 4 0.263100D+01 0.420121 0.967364 Vib (V=0) 5 0.241148D+01 0.382283 0.880239 Vib (V=0) 6 0.194029D+01 0.287867 0.662838 Vib (V=0) 7 0.152730D+01 0.183924 0.423502 Vib (V=0) 8 0.130659D+01 0.116141 0.267424 Vib (V=0) 9 0.125296D+01 0.097937 0.225507 Vib (V=0) 10 0.119470D+01 0.077258 0.177893 Vib (V=0) 11 0.114815D+01 0.059999 0.138153 Vib (V=0) 12 0.109478D+01 0.039327 0.090553 Vib (V=0) 13 0.108936D+01 0.037172 0.085592 Vib (V=0) 14 0.108516D+01 0.035496 0.081732 Vib (V=0) 15 0.108202D+01 0.034234 0.078826 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.841130D+08 7.924863 18.247672 Rotational 0.129262D+07 6.111470 14.072180 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003155 -0.000000994 -0.000001179 2 6 -0.000007741 0.000009231 0.000006013 3 6 0.000008504 -0.000006365 0.000008627 4 6 0.000002190 -0.000002333 -0.000010521 5 6 -0.000037339 0.000011126 -0.000015637 6 6 0.000020272 0.000002297 0.000026336 7 6 0.000007406 -0.000009349 -0.000007785 8 1 0.000000967 -0.000001406 0.000004735 9 1 -0.000003947 0.000000184 0.000000409 10 8 0.000052787 -0.000001626 0.000002239 11 6 -0.000032230 0.000016604 -0.000011949 12 6 -0.000109801 -0.000017676 -0.000018790 13 8 0.000030411 0.000006457 -0.000013597 14 1 0.000010299 -0.000003058 0.000021592 15 8 0.000043500 0.000006055 0.000012623 16 1 0.000013997 -0.000000991 -0.000004472 17 1 0.000000074 -0.000009853 0.000004495 18 1 -0.000001141 0.000000497 -0.000000520 19 1 -0.000002269 0.000000272 -0.000002486 20 1 0.000000326 -0.000000748 -0.000000264 21 1 0.000000110 0.000000900 -0.000000474 22 1 0.000000471 0.000000776 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109801 RMS 0.000019370 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065944 RMS 0.000012679 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00012 0.00037 0.00286 0.01177 0.01550 Eigenvalues --- 0.01660 0.01739 0.01962 0.02047 0.02148 Eigenvalues --- 0.02496 0.02654 0.02802 0.02986 0.04723 Eigenvalues --- 0.05723 0.05865 0.05884 0.06666 0.10370 Eigenvalues --- 0.10976 0.11598 0.11915 0.12059 0.12725 Eigenvalues --- 0.13710 0.14042 0.14632 0.15144 0.17780 Eigenvalues --- 0.18911 0.19269 0.19471 0.19625 0.21346 Eigenvalues --- 0.22872 0.25152 0.26878 0.30488 0.31942 Eigenvalues --- 0.32082 0.32696 0.32721 0.33310 0.33993 Eigenvalues --- 0.34242 0.35072 0.35457 0.35542 0.36047 Eigenvalues --- 0.37463 0.39366 0.40377 0.40825 0.44958 Eigenvalues --- 0.46333 0.48725 0.50992 0.52268 0.86688 Angle between quadratic step and forces= 86.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00168085 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84998 0.00000 0.00000 0.00001 0.00001 2.84999 R2 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R3 2.06669 0.00000 0.00000 0.00004 0.00004 2.06673 R4 2.06676 -0.00000 0.00000 -0.00004 -0.00004 2.06673 R5 2.64763 -0.00000 0.00000 0.00002 0.00002 2.64765 R6 2.62589 -0.00000 0.00000 -0.00003 -0.00003 2.62585 R7 2.61387 -0.00001 0.00000 -0.00004 -0.00004 2.61383 R8 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R9 2.63950 0.00001 0.00000 0.00003 0.00003 2.63953 R10 2.04631 -0.00000 0.00000 -0.00000 -0.00000 2.04630 R11 2.62822 -0.00003 0.00000 -0.00008 -0.00008 2.62813 R12 2.59303 -0.00001 0.00000 0.00002 0.00002 2.59305 R13 2.63917 0.00000 0.00000 0.00003 0.00003 2.63920 R14 2.04325 0.00000 0.00000 0.00001 0.00001 2.04325 R15 2.04959 -0.00000 0.00000 -0.00001 -0.00001 2.04958 R16 2.65833 0.00003 0.00000 0.00013 0.00013 2.65846 R17 2.86231 -0.00000 0.00000 0.00002 0.00002 2.86233 R18 2.07148 -0.00001 0.00000 -0.00004 -0.00004 2.07145 R19 2.07143 0.00001 0.00000 0.00001 0.00001 2.07145 R20 2.53585 0.00004 0.00000 0.00015 0.00015 2.53600 R21 2.27644 -0.00002 0.00000 -0.00006 -0.00006 2.27638 R22 1.83481 0.00002 0.00000 0.00003 0.00003 1.83484 A1 1.94217 0.00000 0.00000 0.00001 0.00001 1.94217 A2 1.94415 0.00000 0.00000 -0.00002 -0.00002 1.94413 A3 1.94412 -0.00000 0.00000 0.00001 0.00001 1.94413 A4 1.87990 -0.00000 0.00000 -0.00006 -0.00006 1.87984 A5 1.87978 -0.00000 0.00000 0.00006 0.00006 1.87984 A6 1.87034 0.00000 0.00000 0.00000 0.00000 1.87034 A7 2.10923 -0.00000 0.00000 -0.00003 -0.00003 2.10920 A8 2.12378 0.00000 0.00000 0.00003 0.00003 2.12380 A9 2.05017 0.00000 0.00000 0.00001 0.00001 2.05018 A10 2.12185 -0.00001 0.00000 -0.00003 -0.00003 2.12183 A11 2.08540 -0.00000 0.00000 -0.00002 -0.00002 2.08538 A12 2.07593 0.00001 0.00000 0.00005 0.00005 2.07598 A13 2.09451 0.00000 0.00000 0.00001 0.00001 2.09452 A14 2.11665 -0.00000 0.00000 0.00001 0.00001 2.11666 A15 2.07202 -0.00000 0.00000 -0.00002 -0.00002 2.07200 A16 2.08707 0.00001 0.00000 0.00002 0.00002 2.08708 A17 2.01705 0.00000 0.00000 -0.00004 -0.00004 2.01702 A18 2.17907 -0.00001 0.00000 0.00002 0.00002 2.17908 A19 2.08462 -0.00000 0.00000 -0.00002 -0.00002 2.08460 A20 2.12007 0.00000 0.00000 0.00005 0.00005 2.12012 A21 2.07850 0.00000 0.00000 -0.00003 -0.00003 2.07847 A22 2.12814 0.00000 0.00000 0.00001 0.00001 2.12816 A23 2.08567 0.00000 0.00000 0.00003 0.00003 2.08570 A24 2.06937 -0.00001 0.00000 -0.00004 -0.00004 2.06933 A25 2.05825 -0.00004 0.00000 -0.00016 -0.00016 2.05809 A26 1.95228 -0.00003 0.00000 -0.00016 -0.00016 1.95213 A27 1.94987 -0.00000 0.00000 -0.00009 -0.00009 1.94978 A28 1.94978 0.00001 0.00000 -0.00000 -0.00000 1.94978 A29 1.86424 0.00001 0.00000 0.00010 0.00010 1.86434 A30 1.86432 0.00000 0.00000 0.00002 0.00002 1.86434 A31 1.87837 0.00001 0.00000 0.00015 0.00015 1.87852 A32 2.00142 -0.00005 0.00000 -0.00025 -0.00025 2.00117 A33 2.12166 0.00007 0.00000 0.00034 0.00034 2.12200 A34 2.16011 -0.00002 0.00000 -0.00008 -0.00008 2.16002 A35 1.85883 0.00002 0.00000 0.00007 0.00007 1.85889 D1 -3.13677 -0.00000 0.00000 -0.00499 -0.00499 3.14143 D2 0.00506 0.00000 0.00000 -0.00523 -0.00523 -0.00017 D3 -1.03871 -0.00000 0.00000 -0.00508 -0.00508 -1.04378 D4 2.10312 0.00000 0.00000 -0.00532 -0.00532 2.09780 D5 1.04854 -0.00000 0.00000 -0.00508 -0.00508 1.04345 D6 -2.09282 0.00000 0.00000 -0.00533 -0.00533 -2.09815 D7 -3.14122 -0.00000 0.00000 -0.00039 -0.00039 3.14158 D8 0.00040 0.00000 0.00000 -0.00041 -0.00041 -0.00001 D9 0.00015 -0.00000 0.00000 -0.00015 -0.00015 -0.00000 D10 -3.14142 -0.00000 0.00000 -0.00018 -0.00018 3.14159 D11 3.14116 0.00000 0.00000 0.00044 0.00044 -3.14158 D12 -0.00041 0.00000 0.00000 0.00043 0.00043 0.00002 D13 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00000 D14 3.14141 0.00000 0.00000 0.00019 0.00019 -3.14159 D15 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 D16 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 3.14159 D17 3.14155 -0.00000 0.00000 0.00004 0.00004 -3.14159 D18 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 D19 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00000 D20 -3.14153 -0.00000 0.00000 -0.00007 -0.00007 3.14159 D21 3.14146 0.00000 0.00000 0.00014 0.00014 -3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00000 D24 -3.14143 -0.00000 0.00000 -0.00016 -0.00016 3.14159 D25 3.14146 0.00000 0.00000 0.00013 0.00013 -3.14159 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 D27 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D28 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D29 0.00012 -0.00000 0.00000 -0.00012 -0.00012 -0.00000 D30 -3.14149 -0.00000 0.00000 -0.00011 -0.00011 3.14159 D31 3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14159 D32 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00000 D33 -3.14152 -0.00000 0.00000 -0.00006 -0.00006 -3.14158 D34 -1.05259 -0.00001 0.00000 -0.00011 -0.00011 -1.05270 D35 1.05270 0.00001 0.00000 0.00002 0.00002 1.05271 D36 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D37 -3.14126 -0.00001 0.00000 -0.00032 -0.00032 -3.14158 D38 -2.13836 0.00001 0.00000 -0.00003 -0.00003 -2.13839 D39 1.00338 0.00000 0.00000 -0.00018 -0.00018 1.00320 D40 2.13867 -0.00000 0.00000 -0.00025 -0.00025 2.13842 D41 -1.00277 -0.00001 0.00000 -0.00041 -0.00041 -1.00318 D42 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D43 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008600 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-4.901954D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 -DE/DX = 0.0 ! ! R2 R(1,20) 1.091 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4011 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3895 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3832 -DE/DX = 0.0 ! ! R8 R(3,19) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3722 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0812 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0846 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4068 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5147 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0962 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0962 -DE/DX = 0.0 ! ! R20 R(12,13) 1.342 -DE/DX = 0.0 ! ! R21 R(12,15) 1.2046 -DE/DX = 0.0 ! ! R22 R(13,14) 0.971 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.2784 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.3903 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.3905 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.7069 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.7071 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.1625 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8483 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6851 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.4666 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5716 -DE/DX = 0.0 ! ! A11 A(2,3,19) 119.4834 -DE/DX = 0.0 ! ! A12 A(4,3,19) 118.9449 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0074 -DE/DX = 0.0 ! ! A14 A(3,4,18) 121.2758 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.7168 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5811 -DE/DX = 0.0 ! ! A17 A(4,5,10) 115.5665 -DE/DX = 0.0 ! ! A18 A(6,5,10) 124.8524 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.4387 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4737 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0876 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.9345 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.5015 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.564 -DE/DX = 0.0 ! ! A25 A(5,10,11) 117.9197 -DE/DX = 0.0 ! ! A26 A(10,11,12) 111.8485 -DE/DX = 0.0 ! ! A27 A(10,11,16) 111.7139 -DE/DX = 0.0 ! ! A28 A(10,11,17) 111.7139 -DE/DX = 0.0 ! ! A29 A(12,11,16) 106.8189 -DE/DX = 0.0 ! ! A30 A(12,11,17) 106.8189 -DE/DX = 0.0 ! ! A31 A(16,11,17) 107.6312 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.6585 -DE/DX = 0.0 ! ! A33 A(11,12,15) 121.5814 -DE/DX = 0.0001 ! ! A34 A(13,12,15) 123.7601 -DE/DX = 0.0 ! ! A35 A(12,13,14) 106.5068 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.9907 -DE/DX = 0.0 ! ! D2 D(20,1,2,7) -0.0099 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.8045 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) 120.1949 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.7855 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -120.2151 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9992 -DE/DX = 0.0 ! ! D8 D(1,2,3,19) -0.0008 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(7,2,3,19) 179.9998 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.9992 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0009 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0002 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.9997 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,18) 179.9999 -DE/DX = 0.0 ! ! D17 D(19,3,4,5) -179.9999 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(18,4,5,6) -179.9998 -DE/DX = 0.0 ! ! D22 D(18,4,5,10) 0.0001 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0001 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.9998 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0001 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9998 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -0.0004 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) -0.0001 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 179.9999 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) -179.9999 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -179.9996 -DE/DX = 0.0 ! ! D34 D(5,10,11,16) -60.3152 -DE/DX = 0.0 ! ! D35 D(5,10,11,17) 60.3161 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 0.0007 -DE/DX = 0.0 ! ! D37 D(10,11,12,15) -179.9994 -DE/DX = 0.0 ! ! D38 D(16,11,12,13) -122.5208 -DE/DX = 0.0 ! ! D39 D(16,11,12,15) 57.4791 -DE/DX = 0.0 ! ! D40 D(17,11,12,13) 122.5223 -DE/DX = 0.0 ! ! D41 D(17,11,12,15) -57.4778 -DE/DX = 0.0 ! ! D42 D(11,12,13,14) 179.9999 -DE/DX = 0.0 ! ! D43 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.548875D+00 0.139510D+01 0.465355D+01 x 0.215449D+00 0.547617D+00 0.182665D+01 y -0.366696D-02 -0.932048D-02 -0.310898D-01 z -0.504808D+00 -0.128309D+01 -0.427994D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.119402D+03 0.176936D+02 0.196867D+02 aniso 0.824229D+02 0.122138D+02 0.135897D+02 xx 0.119421D+03 0.176963D+02 0.196898D+02 yx -0.463722D+01 -0.687165D+00 -0.764574D+00 yy 0.730160D+02 0.108199D+02 0.120387D+02 zx -0.925958D+01 -0.137213D+01 -0.152670D+01 zy -0.254499D+01 -0.377129D+00 -0.419612D+00 zz 0.165769D+03 0.245645D+02 0.273317D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.15600523 -0.09048498 -0.19768030 6 1.17280893 0.02415381 -2.85763933 6 3.76498593 0.31924512 -3.30871362 6 4.72796368 0.42869285 -5.73626704 6 3.10511967 0.24373628 -7.80970054 6 0.52349105 -0.05035842 -7.41445518 6 -0.40729107 -0.15625695 -4.94713901 1 -2.42496583 -0.38629576 -4.66984409 1 -0.78466203 -0.19972444 -8.97691699 8 4.24273521 0.37292397 -10.13627958 6 2.69519665 0.19619514 -12.29048848 6 4.21380931 0.36858365 -14.71059057 8 6.71127136 0.65265269 -14.37517828 1 7.45580614 0.73713728 -16.05000819 8 3.21644935 0.25518591 -16.75377313 1 1.67071039 -1.60313398 -12.35286113 1 1.29242335 1.71905529 -12.35342261 1 6.73319725 0.65687930 -6.07440553 1 5.05511200 0.46620794 -1.72195135 1 -1.89139627 -0.33304268 -0.18913714 1 0.98006461 -1.66513759 0.85711838 1 0.58849442 1.63791272 0.84974881 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.548875D+00 0.139510D+01 0.465355D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.548875D+00 0.139510D+01 0.465355D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.119402D+03 0.176936D+02 0.196867D+02 aniso 0.824229D+02 0.122138D+02 0.135897D+02 xx 0.119862D+03 0.177617D+02 0.197626D+02 yx 0.539688D+01 0.799735D+00 0.889825D+00 yy 0.730417D+02 0.108237D+02 0.120430D+02 zx -0.102902D+02 -0.152485D+01 -0.169662D+01 zy -0.115106D+01 -0.170570D+00 -0.189785D+00 zz 0.165303D+03 0.244953D+02 0.272547D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H10O3\ESSELMAN\16-May -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H10O3 2-(p-tolyloxy)acetic acid\\0,1\C,0.0349322892,0. 0486931204,0.128294597\C,-0.0227867556,-0.0018307485,1.6344896\C,1.144 9289363,-0.1545141623,2.3935072117\C,1.109290953,-0.2031516565,3.77539 322\C,-0.1111091946,-0.0991219178,4.4467711044\C,-1.2852882947,0.05323 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ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 1 hours 25 minutes 47.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 23.6 seconds. File lengths (MBytes): RWF= 276 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:50:26 2026.