Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/264461/Gau-9848.inp" -scrdir="/scratch/webmo-13362/264461/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9849. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C8H6O4 endo D-A product ----------------------- 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 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 C 5 B8 6 A7 1 D6 0 O 9 B9 5 A8 6 D7 0 O 7 B10 6 A9 1 D8 0 H 6 B11 1 A10 2 D9 0 H 5 B12 6 A11 1 D10 0 O 1 B13 2 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51067 B2 1.33646 B3 1.51067 B4 1.54265 B5 1.54265 B6 1.51053 B7 1.36572 B8 1.51053 B9 1.21048 B10 1.21048 B11 1.11664 B12 1.11664 B13 1.42533 B14 1.11628 B15 1.10195 B16 1.10195 B17 1.11628 A1 105.24253 A2 105.24253 A3 108.02572 A4 108.02572 A5 116.71801 A6 108.56952 A7 103.95476 A8 125.95073 A9 125.95073 A10 112.18571 A11 112.24692 A12 101.04422 A13 117.4285 A14 128.27357 A15 128.27357 A16 115.99672 D1 0. D2 -72.75317 D3 72.75317 D4 42.06018 D5 -119.33293 D6 121.34522 D7 -170.22168 D8 60.03861 D9 170.45543 D10 -119.67316 D11 -32.59182 D12 -156.68402 D13 -177.63386 D14 177.63386 D15 -153.00872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 estimate D2E/DX2 ! ! R2 R(1,6) 1.5426 estimate D2E/DX2 ! ! R3 R(1,14) 1.4253 estimate D2E/DX2 ! ! R4 R(1,18) 1.1163 estimate D2E/DX2 ! ! R5 R(2,3) 1.3365 estimate D2E/DX2 ! ! R6 R(2,17) 1.102 estimate D2E/DX2 ! ! R7 R(3,4) 1.5107 estimate D2E/DX2 ! ! R8 R(3,16) 1.102 estimate D2E/DX2 ! ! R9 R(4,5) 1.5426 estimate D2E/DX2 ! ! R10 R(4,14) 1.4253 estimate D2E/DX2 ! ! R11 R(4,15) 1.1163 estimate D2E/DX2 ! ! R12 R(5,6) 1.5425 estimate D2E/DX2 ! ! R13 R(5,9) 1.5105 estimate D2E/DX2 ! ! R14 R(5,13) 1.1166 estimate D2E/DX2 ! ! R15 R(6,7) 1.5105 estimate D2E/DX2 ! ! R16 R(6,12) 1.1166 estimate D2E/DX2 ! ! R17 R(7,8) 1.3657 estimate D2E/DX2 ! ! R18 R(7,11) 1.2105 estimate D2E/DX2 ! ! R19 R(8,9) 1.3657 estimate D2E/DX2 ! ! R20 R(9,10) 1.2105 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.0257 estimate D2E/DX2 ! ! A2 A(2,1,14) 101.0442 estimate D2E/DX2 ! ! A3 A(2,1,18) 115.9967 estimate D2E/DX2 ! ! A4 A(6,1,14) 100.8187 estimate D2E/DX2 ! ! A5 A(6,1,18) 117.4285 estimate D2E/DX2 ! ! A6 A(14,1,18) 111.264 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.2425 estimate D2E/DX2 ! ! A8 A(1,2,17) 126.4379 estimate D2E/DX2 ! ! A9 A(3,2,17) 128.2736 estimate D2E/DX2 ! ! A10 A(2,3,4) 105.2425 estimate D2E/DX2 ! ! A11 A(2,3,16) 128.2736 estimate D2E/DX2 ! ! A12 A(4,3,16) 126.4379 estimate D2E/DX2 ! ! A13 A(3,4,5) 108.0257 estimate D2E/DX2 ! ! A14 A(3,4,14) 101.0442 estimate D2E/DX2 ! ! A15 A(3,4,15) 115.9967 estimate D2E/DX2 ! ! A16 A(5,4,14) 100.8187 estimate D2E/DX2 ! ! A17 A(5,4,15) 117.4285 estimate D2E/DX2 ! ! A18 A(14,4,15) 111.264 estimate D2E/DX2 ! ! A19 A(4,5,6) 100.9915 estimate D2E/DX2 ! ! A20 A(4,5,9) 116.718 estimate D2E/DX2 ! ! A21 A(4,5,13) 112.1857 estimate D2E/DX2 ! ! A22 A(6,5,9) 103.9548 estimate D2E/DX2 ! ! A23 A(6,5,13) 112.2469 estimate D2E/DX2 ! ! A24 A(9,5,13) 110.1161 estimate D2E/DX2 ! ! A25 A(1,6,5) 100.9915 estimate D2E/DX2 ! ! A26 A(1,6,7) 116.718 estimate D2E/DX2 ! ! A27 A(1,6,12) 112.1857 estimate D2E/DX2 ! ! A28 A(5,6,7) 103.9548 estimate D2E/DX2 ! ! A29 A(5,6,12) 112.2469 estimate D2E/DX2 ! ! A30 A(7,6,12) 110.1161 estimate D2E/DX2 ! ! A31 A(6,7,8) 108.5695 estimate D2E/DX2 ! ! A32 A(6,7,11) 125.9507 estimate D2E/DX2 ! ! A33 A(8,7,11) 125.4765 estimate D2E/DX2 ! ! A34 A(7,8,9) 112.4976 estimate D2E/DX2 ! ! A35 A(5,9,8) 108.5695 estimate D2E/DX2 ! ! A36 A(5,9,10) 125.9507 estimate D2E/DX2 ! ! A37 A(8,9,10) 125.4765 estimate D2E/DX2 ! ! A38 A(1,14,4) 96.7437 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 72.7532 estimate D2E/DX2 ! ! D2 D(6,1,2,17) -104.9379 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -32.5918 estimate D2E/DX2 ! ! D4 D(14,1,2,17) 149.7171 estimate D2E/DX2 ! ! D5 D(18,1,2,3) -153.0087 estimate D2E/DX2 ! ! D6 D(18,1,2,17) 29.3002 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -69.8276 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 42.0602 estimate D2E/DX2 ! ! D9 D(2,1,6,12) 170.4554 estimate D2E/DX2 ! ! D10 D(14,1,6,5) 35.6753 estimate D2E/DX2 ! ! D11 D(14,1,6,7) 147.563 estimate D2E/DX2 ! ! D12 D(14,1,6,12) -84.0417 estimate D2E/DX2 ! ! D13 D(18,1,6,5) 156.684 estimate D2E/DX2 ! ! D14 D(18,1,6,7) -91.4282 estimate D2E/DX2 ! ! D15 D(18,1,6,12) 36.967 estimate D2E/DX2 ! ! D16 D(2,1,14,4) 51.4751 estimate D2E/DX2 ! ! D17 D(6,1,14,4) -59.52 estimate D2E/DX2 ! ! D18 D(18,1,14,4) 175.1977 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D20 D(1,2,3,16) -177.6339 estimate D2E/DX2 ! ! D21 D(17,2,3,4) 177.6339 estimate D2E/DX2 ! ! D22 D(17,2,3,16) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -72.7532 estimate D2E/DX2 ! ! D24 D(2,3,4,14) 32.5918 estimate D2E/DX2 ! ! D25 D(2,3,4,15) 153.0087 estimate D2E/DX2 ! ! D26 D(16,3,4,5) 104.9379 estimate D2E/DX2 ! ! D27 D(16,3,4,14) -149.7171 estimate D2E/DX2 ! ! D28 D(16,3,4,15) -29.3002 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 69.8276 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -42.0602 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -170.4554 estimate D2E/DX2 ! ! D32 D(14,4,5,6) -35.6753 estimate D2E/DX2 ! ! D33 D(14,4,5,9) -147.563 estimate D2E/DX2 ! ! D34 D(14,4,5,13) 84.0417 estimate D2E/DX2 ! ! D35 D(15,4,5,6) -156.684 estimate D2E/DX2 ! ! D36 D(15,4,5,9) 91.4282 estimate D2E/DX2 ! ! D37 D(15,4,5,13) -36.967 estimate D2E/DX2 ! ! D38 D(3,4,14,1) -51.4751 estimate D2E/DX2 ! ! D39 D(5,4,14,1) 59.52 estimate D2E/DX2 ! ! D40 D(15,4,14,1) -175.1977 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D42 D(4,5,6,7) -121.3452 estimate D2E/DX2 ! ! D43 D(4,5,6,12) 119.6732 estimate D2E/DX2 ! ! D44 D(9,5,6,1) 121.3452 estimate D2E/DX2 ! ! D45 D(9,5,6,7) 0.0 estimate D2E/DX2 ! ! D46 D(9,5,6,12) -118.9816 estimate D2E/DX2 ! ! D47 D(13,5,6,1) -119.6732 estimate D2E/DX2 ! ! D48 D(13,5,6,7) 118.9816 estimate D2E/DX2 ! ! D49 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D50 D(4,5,9,8) 119.3329 estimate D2E/DX2 ! ! D51 D(4,5,9,10) -60.0386 estimate D2E/DX2 ! ! D52 D(6,5,9,8) 9.1499 estimate D2E/DX2 ! ! D53 D(6,5,9,10) -170.2217 estimate D2E/DX2 ! ! D54 D(13,5,9,8) -111.2791 estimate D2E/DX2 ! ! D55 D(13,5,9,10) 69.3493 estimate D2E/DX2 ! ! D56 D(1,6,7,8) -119.3329 estimate D2E/DX2 ! ! D57 D(1,6,7,11) 60.0386 estimate D2E/DX2 ! ! D58 D(5,6,7,8) -9.1499 estimate D2E/DX2 ! ! D59 D(5,6,7,11) 170.2217 estimate D2E/DX2 ! ! D60 D(12,6,7,8) 111.2791 estimate D2E/DX2 ! ! D61 D(12,6,7,11) -69.3493 estimate D2E/DX2 ! ! D62 D(6,7,8,9) 16.127 estimate D2E/DX2 ! ! D63 D(11,7,8,9) -163.2483 estimate D2E/DX2 ! ! D64 D(7,8,9,5) -16.127 estimate D2E/DX2 ! ! D65 D(7,8,9,10) 163.2483 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 108. 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 1.510667 3 6 0 1.289444 0.000000 1.862029 4 6 0 2.055826 0.000000 0.560194 5 6 0 1.923194 -1.400970 -0.071823 6 6 0 0.434928 -1.400970 -0.477362 7 6 0 -0.144928 -2.581765 0.265055 8 8 0 0.880473 -3.292022 0.821179 9 6 0 2.046253 -2.581765 0.862133 10 8 0 3.009397 -2.851091 1.544106 11 8 0 -1.320903 -2.851091 0.364137 12 1 0 0.296519 -1.533393 -1.577448 13 1 0 2.600557 -1.533393 -0.949618 14 8 0 1.178639 0.753534 -0.273045 15 1 0 3.074506 0.455369 0.592107 16 1 0 1.720755 -0.035716 2.875438 17 1 0 -0.885804 -0.035716 2.165174 18 1 0 -0.894049 0.455369 -0.489289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510667 0.000000 3 C 2.264910 1.336458 0.000000 4 C 2.130783 2.264910 1.510667 0.000000 5 C 2.380452 2.857563 2.470655 1.542645 0.000000 6 C 1.542645 2.470655 2.857563 2.380452 1.542530 7 C 2.599379 2.870203 3.357568 3.405281 2.405180 8 O 3.505279 3.476785 3.476785 3.505279 2.336835 9 C 3.405281 3.357568 2.870203 2.599379 1.510528 10 O 4.423737 4.145637 3.344852 3.163242 2.427738 11 O 3.163242 3.344852 4.145637 4.423737 3.580094 12 H 2.219811 3.460588 3.894508 3.164801 2.220476 13 H 3.164801 3.894508 3.460588 2.219811 1.116638 14 O 1.425327 2.266855 2.266855 1.425327 2.288393 15 H 3.163943 3.240941 2.237523 1.116284 2.283050 16 H 3.351182 2.196560 1.101955 2.339637 3.254420 17 H 2.339637 1.101955 2.196560 3.351182 3.841685 18 H 1.116284 2.237523 3.240941 3.163943 3.399578 6 7 8 9 10 6 C 0.000000 7 C 1.510528 0.000000 8 O 2.336835 1.365718 0.000000 9 C 2.405180 2.271074 1.365718 0.000000 10 O 3.580094 3.414422 2.291149 1.210483 0.000000 11 O 2.427738 1.210483 2.291149 3.414422 4.488188 12 H 1.116638 2.165359 3.031038 3.179970 4.340522 13 H 2.220476 3.179970 3.031038 2.165359 2.849936 14 O 2.288393 3.628444 4.201518 3.628444 4.432497 15 H 3.399578 4.438007 4.348471 3.217826 3.441398 16 H 3.841685 4.096003 3.940760 3.262164 3.370368 17 H 3.254420 3.262164 3.940760 4.096003 4.846097 18 H 2.283050 3.217826 4.348471 4.438007 5.504931 11 12 13 14 15 11 O 0.000000 12 H 2.849936 0.000000 13 H 4.340522 2.388046 0.000000 14 O 4.432497 2.776624 2.776624 0.000000 15 H 5.504931 4.047142 2.560609 2.105161 0.000000 16 H 4.846097 4.909143 4.200969 3.290859 2.699520 17 H 3.370368 4.200969 4.909143 3.290859 4.289494 18 H 3.441398 2.560609 4.047142 2.105161 4.113253 16 17 18 16 H 0.000000 17 H 2.701597 0.000000 18 H 4.289494 2.699520 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196878 1.368013 1.065392 2 6 0 1.256099 1.252970 0.668229 3 6 0 1.256099 1.252970 -0.668229 4 6 0 -0.196878 1.368013 -1.065392 5 6 0 -0.880578 0.016792 -0.771265 6 6 0 -0.880578 0.016792 0.771265 7 6 0 -0.107742 -1.228890 1.135537 8 8 0 0.102341 -1.958003 0.000000 9 6 0 -0.107742 -1.228890 -1.135537 10 8 0 0.274504 -1.529323 -2.244094 11 8 0 0.274504 -1.529323 2.244094 12 1 0 -1.912831 -0.034314 1.194023 13 1 0 -1.912831 -0.034314 -1.194023 14 8 0 -0.708923 2.164448 0.000000 15 1 0 -0.397222 1.840670 -2.056626 16 1 0 2.114948 1.149140 -1.350799 17 1 0 2.114948 1.149140 1.350799 18 1 0 -0.397222 1.840670 2.056626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4677561 1.1913269 0.8442543 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 731.4182039302 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.18D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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') 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") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.305302009 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0087 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23835 -19.17192 -19.17001 -19.17001 -10.34935 Alpha occ. eigenvalues -- -10.34933 -10.27240 -10.27237 -10.23508 -10.23488 Alpha occ. eigenvalues -- -10.21356 -10.21269 -1.16239 -1.08849 -1.07550 Alpha occ. eigenvalues -- -1.04578 -0.85439 -0.80141 -0.78016 -0.70968 Alpha occ. eigenvalues -- -0.64100 -0.63136 -0.57910 -0.57853 -0.56380 Alpha occ. eigenvalues -- -0.52489 -0.49224 -0.47969 -0.46698 -0.45678 Alpha occ. eigenvalues -- -0.43861 -0.42907 -0.42427 -0.42083 -0.40035 Alpha occ. eigenvalues -- -0.39750 -0.36525 -0.35392 -0.34136 -0.30923 Alpha occ. eigenvalues -- -0.29227 -0.28963 -0.26933 Alpha virt. eigenvalues -- -0.04282 -0.01690 -0.01685 0.06538 0.09921 Alpha virt. eigenvalues -- 0.10909 0.11097 0.13045 0.13396 0.14515 Alpha virt. eigenvalues -- 0.15325 0.16227 0.20098 0.22288 0.22458 Alpha virt. eigenvalues -- 0.24785 0.25006 0.29756 0.30568 0.33973 Alpha virt. eigenvalues -- 0.35290 0.39416 0.41387 0.43216 0.48012 Alpha virt. eigenvalues -- 0.49696 0.52463 0.52536 0.56602 0.56765 Alpha virt. eigenvalues -- 0.57418 0.58355 0.60063 0.61317 0.61923 Alpha virt. eigenvalues -- 0.62234 0.63969 0.64879 0.67609 0.68589 Alpha virt. eigenvalues -- 0.70170 0.74475 0.76224 0.77129 0.77701 Alpha virt. eigenvalues -- 0.80394 0.80786 0.82288 0.82802 0.84860 Alpha virt. eigenvalues -- 0.87794 0.88674 0.89596 0.91635 0.94102 Alpha virt. eigenvalues -- 0.96028 0.96623 0.99926 1.00542 1.03181 Alpha virt. eigenvalues -- 1.03226 1.07906 1.08144 1.13395 1.16761 Alpha virt. eigenvalues -- 1.17233 1.20551 1.30489 1.31226 1.31495 Alpha virt. eigenvalues -- 1.34837 1.40109 1.40750 1.44887 1.46263 Alpha virt. eigenvalues -- 1.51514 1.53897 1.59369 1.60853 1.61338 Alpha virt. eigenvalues -- 1.63749 1.66722 1.68629 1.72404 1.73547 Alpha virt. eigenvalues -- 1.74716 1.76856 1.77409 1.78610 1.79259 Alpha virt. eigenvalues -- 1.80292 1.83757 1.84860 1.90160 1.90253 Alpha virt. eigenvalues -- 1.91879 1.95159 1.96220 1.97943 1.98982 Alpha virt. eigenvalues -- 2.03329 2.05309 2.07865 2.11877 2.12958 Alpha virt. eigenvalues -- 2.19469 2.20586 2.23445 2.25826 2.28612 Alpha virt. eigenvalues -- 2.33976 2.37714 2.39516 2.41243 2.46704 Alpha virt. eigenvalues -- 2.47677 2.50292 2.53196 2.54268 2.56156 Alpha virt. eigenvalues -- 2.60495 2.64053 2.67146 2.69145 2.70459 Alpha virt. eigenvalues -- 2.71638 2.78234 2.79064 2.84066 2.84779 Alpha virt. eigenvalues -- 2.85478 2.88868 2.95392 2.97292 3.02409 Alpha virt. eigenvalues -- 3.12521 3.20486 3.95049 4.00921 4.05556 Alpha virt. eigenvalues -- 4.15373 4.33106 4.42190 4.43967 4.48186 Alpha virt. eigenvalues -- 4.54516 4.63480 4.75344 4.97107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847191 0.365042 -0.057070 -0.048203 -0.064364 0.310732 2 C 0.365042 5.003874 0.660468 -0.057070 -0.039012 -0.039901 3 C -0.057070 0.660468 5.003874 0.365042 -0.039901 -0.039012 4 C -0.048203 -0.057070 0.365042 4.847191 0.310732 -0.064364 5 C -0.064364 -0.039012 -0.039901 0.310732 5.515831 0.274759 6 C 0.310732 -0.039901 -0.039012 -0.064364 0.274759 5.515831 7 C -0.025076 0.003622 0.003083 0.001248 -0.045310 0.279714 8 O 0.000403 -0.000956 -0.000956 0.000403 -0.096933 -0.096933 9 C 0.001248 0.003083 0.003622 -0.025076 0.279714 -0.045310 10 O 0.000013 -0.000128 -0.000475 0.001522 -0.080706 0.003378 11 O 0.001522 -0.000475 -0.000128 0.000013 0.003378 -0.080706 12 H -0.017934 0.003802 0.001100 0.001457 -0.023592 0.348291 13 H 0.001457 0.001100 0.003802 -0.017934 0.348291 -0.023592 14 O 0.241738 -0.063428 -0.063428 0.241738 -0.064807 -0.064807 15 H 0.006652 0.004982 -0.040644 0.378823 -0.038657 0.004675 16 H 0.006065 -0.038897 0.361447 -0.037043 0.002683 -0.000005 17 H -0.037043 0.361447 -0.038897 0.006065 -0.000005 0.002683 18 H 0.378823 -0.040644 0.004982 0.006652 0.004675 -0.038657 7 8 9 10 11 12 1 C -0.025076 0.000403 0.001248 0.000013 0.001522 -0.017934 2 C 0.003622 -0.000956 0.003083 -0.000128 -0.000475 0.003802 3 C 0.003083 -0.000956 0.003622 -0.000475 -0.000128 0.001100 4 C 0.001248 0.000403 -0.025076 0.001522 0.000013 0.001457 5 C -0.045310 -0.096933 0.279714 -0.080706 0.003378 -0.023592 6 C 0.279714 -0.096933 -0.045310 0.003378 -0.080706 0.348291 7 C 4.367664 0.213486 -0.012351 -0.000170 0.593812 -0.024363 8 O 0.213486 8.303504 0.213486 -0.056334 -0.056334 0.001260 9 C -0.012351 0.213486 4.367664 0.593812 -0.000170 0.002835 10 O -0.000170 -0.056334 0.593812 7.974819 -0.000016 -0.000054 11 O 0.593812 -0.056334 -0.000170 -0.000016 7.974819 -0.000863 12 H -0.024363 0.001260 0.002835 -0.000054 -0.000863 0.520089 13 H 0.002835 0.001260 -0.024363 -0.000863 -0.000054 -0.005277 14 O 0.003001 -0.000104 0.003001 0.000004 0.000004 0.000437 15 H -0.000089 -0.000053 0.000294 0.000528 0.000001 -0.000065 16 H -0.000144 0.000040 0.000885 -0.000011 0.000000 0.000015 17 H 0.000885 0.000040 -0.000144 0.000000 -0.000011 -0.000120 18 H 0.000294 -0.000053 -0.000089 0.000001 0.000528 -0.003742 13 14 15 16 17 18 1 C 0.001457 0.241738 0.006652 0.006065 -0.037043 0.378823 2 C 0.001100 -0.063428 0.004982 -0.038897 0.361447 -0.040644 3 C 0.003802 -0.063428 -0.040644 0.361447 -0.038897 0.004982 4 C -0.017934 0.241738 0.378823 -0.037043 0.006065 0.006652 5 C 0.348291 -0.064807 -0.038657 0.002683 -0.000005 0.004675 6 C -0.023592 -0.064807 0.004675 -0.000005 0.002683 -0.038657 7 C 0.002835 0.003001 -0.000089 -0.000144 0.000885 0.000294 8 O 0.001260 -0.000104 -0.000053 0.000040 0.000040 -0.000053 9 C -0.024363 0.003001 0.000294 0.000885 -0.000144 -0.000089 10 O -0.000863 0.000004 0.000528 -0.000011 0.000000 0.000001 11 O -0.000054 0.000004 0.000001 0.000000 -0.000011 0.000528 12 H -0.005277 0.000437 -0.000065 0.000015 -0.000120 -0.003742 13 H 0.520089 0.000437 -0.003742 -0.000120 0.000015 -0.000065 14 O 0.000437 8.276773 -0.029279 0.002844 0.002844 -0.029279 15 H -0.003742 -0.029279 0.556823 -0.001019 -0.000111 -0.000169 16 H -0.000120 0.002844 -0.001019 0.540512 -0.003165 -0.000111 17 H 0.000015 0.002844 -0.000111 -0.003165 0.540512 -0.001019 18 H -0.000065 -0.029279 -0.000169 -0.000111 -0.001019 0.556823 Mulliken charges: 1 1 C 0.088804 2 C -0.126909 3 C -0.126909 4 C 0.088804 5 C -0.246774 6 C -0.246774 7 C 0.637859 8 O -0.425225 9 C 0.637859 10 O -0.435320 11 O -0.435320 12 H 0.196724 13 H 0.196724 14 O -0.457691 15 H 0.161050 16 H 0.166025 17 H 0.166025 18 H 0.161050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249854 2 C 0.039116 3 C 0.039116 4 C 0.249854 5 C -0.050050 6 C -0.050050 7 C 0.637859 8 O -0.425225 9 C 0.637859 10 O -0.435320 11 O -0.435320 14 O -0.457691 Electronic spatial extent (au): = 1449.8416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2108 Y= 2.2814 Z= 0.0000 Tot= 2.5829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1653 YY= -76.4792 ZZ= -72.3844 XY= 5.3921 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8443 YY= -6.4695 ZZ= -2.3748 XY= 5.3921 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5325 YYY= -12.8794 ZZZ= 0.0000 XYY= -1.8717 XXY= -4.4854 XXZ= 0.0000 XZZ= -6.1648 YZZ= 27.4325 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -269.0266 YYYY= -887.7223 ZZZZ= -719.7459 XXXY= 0.2361 XXXZ= 0.0000 YYYX= 6.6593 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -191.3797 XXZZ= -143.6208 YYZZ= -259.1566 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.7572 N-N= 7.314182039302D+02 E-N=-2.885914437083D+03 KE= 6.040688455192D+02 Symmetry A' KE= 3.741089833123D+02 Symmetry A" KE= 2.299598622068D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.025797564 0.018214123 -0.005008744 2 6 -0.011079738 -0.000486000 0.019743160 3 6 -0.000467882 -0.000486000 0.022634797 4 6 0.024772351 0.018214123 0.008771112 5 6 0.005050232 -0.008857861 -0.020816965 6 6 0.006208634 -0.008857861 -0.020501311 7 6 -0.031015991 0.015882992 -0.016279840 8 8 -0.006418554 -0.027955688 0.023555088 9 6 0.034987372 0.015882992 0.001705495 10 8 -0.021871227 -0.006883188 -0.008645385 11 8 0.023233703 -0.006883188 0.003645311 12 1 -0.001058427 0.002337894 0.014054358 13 1 -0.006217855 0.002337894 0.012648459 14 8 0.004317775 0.006924529 -0.015845560 15 1 -0.014400485 -0.008531311 -0.003610175 16 1 -0.003981923 -0.001161071 -0.011958749 17 1 0.009498304 -0.001161071 -0.008285505 18 1 0.014241275 -0.008531311 0.004194452 ------------------------------------------------------------------- Cartesian Forces: Max 0.034987372 RMS 0.014475213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020745392 RMS 0.006116392 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00503 0.00956 0.01009 0.01215 0.01606 Eigenvalues --- 0.01698 0.02062 0.02845 0.03103 0.04140 Eigenvalues --- 0.04282 0.04751 0.05263 0.05683 0.05963 Eigenvalues --- 0.07073 0.07215 0.07650 0.08034 0.11141 Eigenvalues --- 0.13157 0.13428 0.15949 0.15983 0.16390 Eigenvalues --- 0.20390 0.23798 0.24168 0.24998 0.24999 Eigenvalues --- 0.27635 0.28226 0.29724 0.30421 0.31136 Eigenvalues --- 0.31907 0.31907 0.31944 0.31944 0.33467 Eigenvalues --- 0.33467 0.34620 0.35124 0.46673 0.49947 Eigenvalues --- 0.51888 0.99727 0.99727 RFO step: Lambda=-1.44097261D-02 EMin= 5.03041095D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02326646 RMS(Int)= 0.00067651 Iteration 2 RMS(Cart)= 0.00066275 RMS(Int)= 0.00027388 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027388 ClnCor: largest displacement from symmetrization is 7.82D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85475 0.01213 0.00000 0.03624 0.03622 2.89097 R2 2.91518 0.01289 0.00000 0.04325 0.04321 2.95839 R3 2.69348 0.00910 0.00000 0.02322 0.02340 2.71688 R4 2.10947 -0.01673 0.00000 -0.05010 -0.05010 2.05937 R5 2.52554 0.00249 0.00000 0.00247 0.00243 2.52797 R6 2.08239 -0.01251 0.00000 -0.03584 -0.03584 2.04655 R7 2.85475 0.01213 0.00000 0.03624 0.03622 2.89097 R8 2.08239 -0.01251 0.00000 -0.03584 -0.03584 2.04655 R9 2.91518 0.01289 0.00000 0.04325 0.04321 2.95839 R10 2.69348 0.00910 0.00000 0.02322 0.02340 2.71688 R11 2.10947 -0.01673 0.00000 -0.05010 -0.05010 2.05937 R12 2.91496 0.00454 0.00000 0.00794 0.00761 2.92257 R13 2.85448 0.00644 0.00000 0.01822 0.01819 2.87267 R14 2.11014 -0.01399 0.00000 -0.04195 -0.04195 2.06819 R15 2.85448 0.00644 0.00000 0.01822 0.01819 2.87267 R16 2.11014 -0.01399 0.00000 -0.04195 -0.04195 2.06819 R17 2.58083 0.01389 0.00000 0.02919 0.02930 2.61013 R18 2.28748 -0.02075 0.00000 -0.02051 -0.02051 2.26698 R19 2.58083 0.01389 0.00000 0.02919 0.02930 2.61013 R20 2.28748 -0.02075 0.00000 -0.02051 -0.02051 2.26698 A1 1.88540 -0.00090 0.00000 -0.00316 -0.00297 1.88243 A2 1.76355 0.00227 0.00000 0.02384 0.02373 1.78728 A3 2.02452 0.00245 0.00000 0.02239 0.02219 2.04672 A4 1.75962 -0.00104 0.00000 -0.01766 -0.01796 1.74166 A5 2.04951 -0.00212 0.00000 -0.02249 -0.02248 2.02704 A6 1.94192 -0.00049 0.00000 -0.00154 -0.00216 1.93976 A7 1.83683 0.00020 0.00000 -0.00044 -0.00048 1.83635 A8 2.20676 -0.00118 0.00000 -0.00635 -0.00646 2.20029 A9 2.23880 0.00095 0.00000 0.00583 0.00570 2.24450 A10 1.83683 0.00020 0.00000 -0.00044 -0.00048 1.83635 A11 2.23880 0.00095 0.00000 0.00583 0.00570 2.24450 A12 2.20676 -0.00118 0.00000 -0.00635 -0.00646 2.20029 A13 1.88540 -0.00090 0.00000 -0.00316 -0.00297 1.88243 A14 1.76355 0.00227 0.00000 0.02384 0.02373 1.78728 A15 2.02452 0.00245 0.00000 0.02239 0.02219 2.04672 A16 1.75962 -0.00104 0.00000 -0.01766 -0.01796 1.74166 A17 2.04951 -0.00212 0.00000 -0.02249 -0.02248 2.02704 A18 1.94192 -0.00049 0.00000 -0.00154 -0.00216 1.93976 A19 1.76263 0.00009 0.00000 -0.00093 -0.00091 1.76172 A20 2.03711 0.00021 0.00000 0.00489 0.00517 2.04228 A21 1.95801 -0.00077 0.00000 -0.00916 -0.00919 1.94882 A22 1.81435 0.00034 0.00000 0.00048 0.00016 1.81451 A23 1.95908 0.00101 0.00000 0.01415 0.01413 1.97321 A24 1.92189 -0.00061 0.00000 -0.00657 -0.00656 1.91533 A25 1.76263 0.00009 0.00000 -0.00093 -0.00091 1.76172 A26 2.03711 0.00021 0.00000 0.00489 0.00517 2.04228 A27 1.95801 -0.00077 0.00000 -0.00916 -0.00919 1.94882 A28 1.81435 0.00034 0.00000 0.00048 0.00016 1.81451 A29 1.95908 0.00101 0.00000 0.01415 0.01413 1.97321 A30 1.92189 -0.00061 0.00000 -0.00657 -0.00656 1.91533 A31 1.89490 0.00475 0.00000 0.02181 0.02097 1.91587 A32 2.19825 0.01233 0.00000 0.04466 0.04500 2.24325 A33 2.18998 -0.01709 0.00000 -0.06665 -0.06630 2.12367 A34 1.96345 -0.00946 0.00000 -0.02032 -0.02152 1.94193 A35 1.89490 0.00475 0.00000 0.02181 0.02097 1.91587 A36 2.19825 0.01233 0.00000 0.04466 0.04500 2.24325 A37 2.18998 -0.01709 0.00000 -0.06665 -0.06630 2.12367 A38 1.68850 -0.00204 0.00000 -0.00872 -0.00895 1.67955 D1 1.26978 0.00017 0.00000 0.00245 0.00237 1.27215 D2 -1.83151 0.00097 0.00000 0.02625 0.02610 -1.80541 D3 -0.56883 0.00067 0.00000 0.01332 0.01363 -0.55521 D4 2.61306 0.00148 0.00000 0.03712 0.03736 2.65042 D5 -2.67051 -0.00153 0.00000 -0.01249 -0.01268 -2.68319 D6 0.51139 -0.00072 0.00000 0.01131 0.01105 0.52244 D7 -1.21872 -0.00004 0.00000 -0.00190 -0.00187 -1.22059 D8 0.73409 0.00050 0.00000 0.00010 -0.00012 0.73397 D9 2.97501 -0.00092 0.00000 -0.01377 -0.01369 2.96131 D10 0.62265 0.00177 0.00000 0.01629 0.01612 0.63878 D11 2.57546 0.00232 0.00000 0.01829 0.01788 2.59334 D12 -1.46680 0.00089 0.00000 0.00442 0.00430 -1.46250 D13 2.73465 -0.00072 0.00000 -0.01038 -0.01028 2.72437 D14 -1.59572 -0.00018 0.00000 -0.00837 -0.00852 -1.60425 D15 0.64520 -0.00161 0.00000 -0.02224 -0.02210 0.62310 D16 0.89841 -0.00283 0.00000 -0.03218 -0.03222 0.86619 D17 -1.03882 -0.00222 0.00000 -0.03052 -0.03035 -1.06917 D18 3.05778 0.00118 0.00000 0.00778 0.00778 3.06556 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.10030 0.00089 0.00000 0.02478 0.02493 -3.07536 D21 3.10030 -0.00089 0.00000 -0.02478 -0.02493 3.07536 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26978 -0.00017 0.00000 -0.00245 -0.00237 -1.27215 D24 0.56883 -0.00067 0.00000 -0.01332 -0.01363 0.55521 D25 2.67051 0.00153 0.00000 0.01249 0.01268 2.68319 D26 1.83151 -0.00097 0.00000 -0.02625 -0.02610 1.80541 D27 -2.61306 -0.00148 0.00000 -0.03712 -0.03736 -2.65042 D28 -0.51139 0.00072 0.00000 -0.01131 -0.01105 -0.52244 D29 1.21872 0.00004 0.00000 0.00190 0.00187 1.22059 D30 -0.73409 -0.00050 0.00000 -0.00010 0.00012 -0.73397 D31 -2.97501 0.00092 0.00000 0.01377 0.01369 -2.96131 D32 -0.62265 -0.00177 0.00000 -0.01629 -0.01612 -0.63878 D33 -2.57546 -0.00232 0.00000 -0.01829 -0.01788 -2.59334 D34 1.46680 -0.00089 0.00000 -0.00442 -0.00430 1.46250 D35 -2.73465 0.00072 0.00000 0.01038 0.01028 -2.72437 D36 1.59572 0.00018 0.00000 0.00837 0.00852 1.60425 D37 -0.64520 0.00161 0.00000 0.02224 0.02210 -0.62310 D38 -0.89841 0.00283 0.00000 0.03218 0.03222 -0.86619 D39 1.03882 0.00222 0.00000 0.03052 0.03035 1.06917 D40 -3.05778 -0.00118 0.00000 -0.00778 -0.00778 -3.06556 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.11787 -0.00040 0.00000 -0.00517 -0.00536 -2.12324 D43 2.08869 -0.00039 0.00000 -0.00483 -0.00487 2.08382 D44 2.11787 0.00040 0.00000 0.00517 0.00536 2.12324 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.07662 0.00001 0.00000 0.00034 0.00049 -2.07613 D47 -2.08869 0.00039 0.00000 0.00483 0.00487 -2.08382 D48 2.07662 -0.00001 0.00000 -0.00034 -0.00049 2.07613 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.08275 -0.00018 0.00000 -0.04136 -0.04193 2.04082 D51 -1.04787 0.00026 0.00000 -0.02282 -0.02288 -1.07075 D52 0.15970 -0.00059 0.00000 -0.04273 -0.04326 0.11643 D53 -2.97093 -0.00015 0.00000 -0.02419 -0.02421 -2.99514 D54 -1.94219 -0.00166 0.00000 -0.05637 -0.05668 -1.99887 D55 1.21037 -0.00122 0.00000 -0.03783 -0.03763 1.17275 D56 -2.08275 0.00018 0.00000 0.04136 0.04193 -2.04082 D57 1.04787 -0.00026 0.00000 0.02282 0.02288 1.07075 D58 -0.15970 0.00059 0.00000 0.04273 0.04326 -0.11643 D59 2.97093 0.00015 0.00000 0.02419 0.02421 2.99514 D60 1.94219 0.00166 0.00000 0.05637 0.05668 1.99887 D61 -1.21037 0.00122 0.00000 0.03783 0.03763 -1.17275 D62 0.28147 -0.00313 0.00000 -0.08114 -0.08041 0.20106 D63 -2.84922 -0.00292 0.00000 -0.06359 -0.06371 -2.91293 D64 -0.28147 0.00313 0.00000 0.08114 0.08041 -0.20106 D65 2.84922 0.00292 0.00000 0.06359 0.06371 2.91293 Item Value Threshold Converged? Maximum Force 0.020745 0.000450 NO RMS Force 0.006116 0.000300 NO Maximum Displacement 0.118182 0.001800 NO RMS Displacement 0.023338 0.001200 NO Predicted change in Energy=-7.882607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004963 0.026433 -0.000698 2 6 0 -0.005695 0.019983 1.529125 3 6 0 1.284987 0.019983 1.880824 4 6 0 2.060456 0.026433 0.562111 5 6 0 1.927481 -1.395174 -0.079900 6 6 0 0.435331 -1.395174 -0.486498 7 6 0 -0.146553 -2.588684 0.253646 8 8 0 0.867358 -3.296297 0.869309 9 6 0 2.053442 -2.588684 0.853125 10 8 0 2.990136 -2.913630 1.528500 11 8 0 -1.296387 -2.913630 0.360460 12 1 0 0.284532 -1.518686 -1.563438 13 1 0 2.603780 -1.518686 -0.931463 14 8 0 1.187568 0.769254 -0.305814 15 1 0 3.061842 0.456191 0.573856 16 1 0 1.714913 -0.039722 2.873024 17 1 0 -0.879544 -0.039722 2.166057 18 1 0 -0.873876 0.456191 -0.498593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529836 0.000000 3 C 2.281258 1.337742 0.000000 4 C 2.140726 2.281258 1.529836 0.000000 5 C 2.400329 2.885965 2.501980 1.565511 0.000000 6 C 1.565511 2.501980 2.885965 2.400329 1.546555 7 C 2.631269 2.907203 3.391483 3.435823 2.416058 8 O 3.543781 3.492175 3.492175 3.543781 2.374685 9 C 3.435823 3.391483 2.907203 2.631269 1.520154 10 O 4.466881 4.192980 3.411414 3.231436 2.453955 11 O 3.231436 3.411414 4.192980 4.466881 3.590676 12 H 2.216609 3.466363 3.902736 3.171633 2.217075 13 H 3.171633 3.902736 3.466363 2.216609 1.094438 14 O 1.437710 2.313500 2.313500 1.437710 2.298533 15 H 3.149618 3.242313 2.248478 1.089772 2.267537 16 H 3.349720 2.184060 1.082987 2.337541 3.256101 17 H 2.337541 1.082987 2.184060 3.349720 3.842000 18 H 1.089772 2.248478 3.242313 3.149618 3.383853 6 7 8 9 10 6 C 0.000000 7 C 1.520154 0.000000 8 O 2.374685 1.381221 0.000000 9 C 2.416058 2.280209 1.381221 0.000000 10 O 3.590676 3.401420 2.255472 1.199632 0.000000 11 O 2.453955 1.199632 2.255472 3.401420 4.442814 12 H 1.094438 2.152330 3.068851 3.180206 4.338921 13 H 2.217075 3.180206 3.068851 2.152330 2.854217 14 O 2.298533 3.656313 4.244073 3.656313 4.491947 15 H 3.383853 4.434816 4.357088 3.219647 3.503167 16 H 3.842000 4.101634 3.916440 3.269832 3.419544 17 H 3.256101 3.269832 3.916440 4.101634 4.862124 18 H 2.267537 3.219647 4.357088 4.434816 5.513201 11 12 13 14 15 11 O 0.000000 12 H 2.854217 0.000000 13 H 4.338921 2.403810 0.000000 14 O 4.491947 2.762564 2.762564 0.000000 15 H 5.513201 4.022637 2.525063 2.093974 0.000000 16 H 4.862124 4.890349 4.177504 3.322280 2.710410 17 H 3.419544 4.177504 4.890349 3.322280 4.279668 18 H 3.503167 2.525063 4.022637 2.093974 4.079218 16 17 18 16 H 0.000000 17 H 2.689053 0.000000 18 H 4.279668 2.710410 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184908 1.399433 1.070363 2 6 0 1.285386 1.267381 0.668871 3 6 0 1.285386 1.267381 -0.668871 4 6 0 -0.184908 1.399433 -1.070363 5 6 0 -0.888234 0.032722 -0.773278 6 6 0 -0.888234 0.032722 0.773278 7 6 0 -0.125861 -1.230248 1.140104 8 8 0 0.140175 -1.963160 0.000000 9 6 0 -0.125861 -1.230248 -1.140104 10 8 0 0.250370 -1.588511 -2.221407 11 8 0 0.250370 -1.588511 2.221407 12 1 0 -1.894528 -0.005291 1.201905 13 1 0 -1.894528 -0.005291 -1.201905 14 8 0 -0.727394 2.191293 0.000000 15 1 0 -0.399359 1.849073 -2.039609 16 1 0 2.121508 1.136045 -1.344527 17 1 0 2.121508 1.136045 1.344527 18 1 0 -0.399359 1.849073 2.039609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4702481 1.1550075 0.8326159 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 727.1610446872 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.43D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002626 Ang= 0.30 deg. Initial guess 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.313431077 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0087 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005267049 0.004190686 0.002706643 2 6 0.002960324 0.001254707 -0.000920095 3 6 -0.002084316 0.001254707 -0.002294715 4 6 0.003165823 0.004190686 0.005004526 5 6 -0.004030467 -0.006516237 -0.004028035 6 6 0.005516778 -0.006516237 -0.001426495 7 6 -0.011410389 0.005206382 -0.003712595 8 8 -0.001608666 -0.003694797 0.005903554 9 6 0.011716484 0.005206382 0.002589274 10 8 -0.001659854 -0.001281058 -0.003224279 11 8 0.003066119 -0.001281058 -0.001936493 12 1 -0.001592097 0.001399448 0.001042816 13 1 0.000842973 0.001399448 0.001706352 14 8 -0.000583199 -0.001269223 0.002140250 15 1 -0.000390580 -0.000953386 -0.001317170 16 1 0.000948347 -0.000818532 -0.000438020 17 1 -0.000595036 -0.000818532 -0.000858578 18 1 0.001004805 -0.000953386 -0.000936940 ------------------------------------------------------------------- Cartesian Forces: Max 0.011716484 RMS 0.003669564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006698367 RMS 0.001358161 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.13D-03 DEPred=-7.88D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1954D-01 Trust test= 1.03D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00895 0.00967 0.01229 0.01508 Eigenvalues --- 0.01691 0.02058 0.02889 0.03133 0.04183 Eigenvalues --- 0.04307 0.04731 0.05218 0.05657 0.06039 Eigenvalues --- 0.07050 0.07182 0.07583 0.07897 0.11188 Eigenvalues --- 0.13268 0.13475 0.15871 0.15879 0.16473 Eigenvalues --- 0.20388 0.23834 0.23927 0.24987 0.25768 Eigenvalues --- 0.27287 0.27635 0.29794 0.30717 0.31132 Eigenvalues --- 0.31907 0.31911 0.31944 0.32479 0.33467 Eigenvalues --- 0.33885 0.34690 0.36242 0.45596 0.50024 Eigenvalues --- 0.51955 0.98600 0.99727 RFO step: Lambda=-2.13935261D-03 EMin= 5.03059653D-03 Quartic linear search produced a step of 0.14158. Iteration 1 RMS(Cart)= 0.02281710 RMS(Int)= 0.00093772 Iteration 2 RMS(Cart)= 0.00111537 RMS(Int)= 0.00017659 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00017658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017658 ClnCor: largest displacement from symmetrization is 9.07D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89097 -0.00176 0.00513 -0.00822 -0.00307 2.88790 R2 2.95839 0.00361 0.00612 0.01205 0.01814 2.97653 R3 2.71688 -0.00045 0.00331 -0.00096 0.00241 2.71929 R4 2.05937 -0.00075 -0.00709 -0.00035 -0.00745 2.05192 R5 2.52797 0.00002 0.00034 -0.00055 -0.00014 2.52783 R6 2.04655 0.00003 -0.00507 0.00172 -0.00336 2.04319 R7 2.89097 -0.00176 0.00513 -0.00822 -0.00307 2.88790 R8 2.04655 0.00003 -0.00507 0.00172 -0.00336 2.04319 R9 2.95839 0.00361 0.00612 0.01205 0.01814 2.97653 R10 2.71688 -0.00045 0.00331 -0.00096 0.00241 2.71929 R11 2.05937 -0.00075 -0.00709 -0.00035 -0.00745 2.05192 R12 2.92257 0.00110 0.00108 -0.00367 -0.00276 2.91981 R13 2.87267 -0.00093 0.00258 -0.00552 -0.00295 2.86973 R14 2.06819 -0.00096 -0.00594 -0.00148 -0.00742 2.06077 R15 2.87267 -0.00093 0.00258 -0.00552 -0.00295 2.86973 R16 2.06819 -0.00096 -0.00594 -0.00148 -0.00742 2.06077 R17 2.61013 0.00670 0.00415 0.01611 0.02027 2.63040 R18 2.26698 -0.00277 -0.00290 -0.00229 -0.00519 2.26178 R19 2.61013 0.00670 0.00415 0.01611 0.02027 2.63040 R20 2.26698 -0.00277 -0.00290 -0.00229 -0.00519 2.26178 A1 1.88243 -0.00035 -0.00042 -0.00129 -0.00172 1.88071 A2 1.78728 -0.00092 0.00336 -0.01080 -0.00746 1.77982 A3 2.04672 0.00139 0.00314 0.01353 0.01666 2.06338 A4 1.74166 0.00010 -0.00254 -0.00092 -0.00356 1.73810 A5 2.02704 -0.00069 -0.00318 -0.00560 -0.00876 2.01828 A6 1.93976 0.00024 -0.00031 0.00214 0.00172 1.94148 A7 1.83635 0.00046 -0.00007 0.00405 0.00399 1.84033 A8 2.20029 -0.00132 -0.00092 -0.00981 -0.01090 2.18940 A9 2.24450 0.00084 0.00081 0.00432 0.00492 2.24942 A10 1.83635 0.00046 -0.00007 0.00405 0.00399 1.84033 A11 2.24450 0.00084 0.00081 0.00432 0.00492 2.24942 A12 2.20029 -0.00132 -0.00092 -0.00981 -0.01090 2.18940 A13 1.88243 -0.00035 -0.00042 -0.00129 -0.00172 1.88071 A14 1.78728 -0.00092 0.00336 -0.01080 -0.00746 1.77982 A15 2.04672 0.00139 0.00314 0.01353 0.01666 2.06338 A16 1.74166 0.00010 -0.00254 -0.00092 -0.00356 1.73810 A17 2.02704 -0.00069 -0.00318 -0.00560 -0.00876 2.01828 A18 1.93976 0.00024 -0.00031 0.00214 0.00172 1.94148 A19 1.76172 -0.00014 -0.00013 0.00290 0.00280 1.76452 A20 2.04228 -0.00136 0.00073 -0.00972 -0.00890 2.03338 A21 1.94882 -0.00005 -0.00130 -0.01207 -0.01341 1.93541 A22 1.81451 0.00193 0.00002 0.00929 0.00918 1.82369 A23 1.97321 -0.00009 0.00200 0.01025 0.01223 1.98544 A24 1.91533 -0.00013 -0.00093 0.00217 0.00100 1.91633 A25 1.76172 -0.00014 -0.00013 0.00290 0.00280 1.76452 A26 2.04228 -0.00136 0.00073 -0.00972 -0.00890 2.03338 A27 1.94882 -0.00005 -0.00130 -0.01207 -0.01341 1.93541 A28 1.81451 0.00193 0.00002 0.00929 0.00918 1.82369 A29 1.97321 -0.00009 0.00200 0.01025 0.01223 1.98544 A30 1.91533 -0.00013 -0.00093 0.00217 0.00100 1.91633 A31 1.91587 -0.00193 0.00297 -0.00982 -0.00775 1.90811 A32 2.24325 0.00182 0.00637 0.00679 0.01288 2.25613 A33 2.12367 0.00012 -0.00939 0.00460 -0.00506 2.11861 A34 1.94193 0.00023 -0.00305 0.01282 0.00909 1.95102 A35 1.91587 -0.00193 0.00297 -0.00982 -0.00775 1.90811 A36 2.24325 0.00182 0.00637 0.00679 0.01288 2.25613 A37 2.12367 0.00012 -0.00939 0.00460 -0.00506 2.11861 A38 1.67955 0.00129 -0.00127 0.01057 0.00932 1.68887 D1 1.27215 0.00009 0.00034 -0.00446 -0.00414 1.26801 D2 -1.80541 0.00026 0.00370 0.01766 0.02123 -1.78418 D3 -0.55521 0.00046 0.00193 0.00118 0.00317 -0.55204 D4 2.65042 0.00062 0.00529 0.02329 0.02854 2.67896 D5 -2.68319 0.00003 -0.00180 -0.00134 -0.00313 -2.68631 D6 0.52244 0.00020 0.00156 0.02077 0.02224 0.54468 D7 -1.22059 0.00034 -0.00027 0.00524 0.00498 -1.21561 D8 0.73397 0.00199 -0.00002 0.01415 0.01399 0.74796 D9 2.96131 0.00054 -0.00194 -0.00289 -0.00474 2.95657 D10 0.63878 -0.00072 0.00228 -0.00720 -0.00495 0.63383 D11 2.59334 0.00093 0.00253 0.00172 0.00406 2.59740 D12 -1.46250 -0.00052 0.00061 -0.01533 -0.01467 -1.47717 D13 2.72437 -0.00070 -0.00146 -0.00788 -0.00930 2.71507 D14 -1.60425 0.00096 -0.00121 0.00103 -0.00029 -1.60454 D15 0.62310 -0.00049 -0.00313 -0.01601 -0.01903 0.60407 D16 0.86619 -0.00017 -0.00456 0.00341 -0.00118 0.86501 D17 -1.06917 0.00042 -0.00430 0.00795 0.00367 -1.06550 D18 3.06556 0.00106 0.00110 0.01402 0.01512 3.08068 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.07536 0.00028 0.00353 0.02358 0.02735 -3.04801 D21 3.07536 -0.00028 -0.00353 -0.02358 -0.02735 3.04801 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.27215 -0.00009 -0.00034 0.00446 0.00414 -1.26801 D24 0.55521 -0.00046 -0.00193 -0.00118 -0.00317 0.55204 D25 2.68319 -0.00003 0.00180 0.00134 0.00313 2.68631 D26 1.80541 -0.00026 -0.00370 -0.01766 -0.02123 1.78418 D27 -2.65042 -0.00062 -0.00529 -0.02329 -0.02854 -2.67896 D28 -0.52244 -0.00020 -0.00156 -0.02077 -0.02224 -0.54468 D29 1.22059 -0.00034 0.00027 -0.00524 -0.00498 1.21561 D30 -0.73397 -0.00199 0.00002 -0.01415 -0.01399 -0.74796 D31 -2.96131 -0.00054 0.00194 0.00289 0.00474 -2.95657 D32 -0.63878 0.00072 -0.00228 0.00720 0.00495 -0.63383 D33 -2.59334 -0.00093 -0.00253 -0.00172 -0.00406 -2.59740 D34 1.46250 0.00052 -0.00061 0.01533 0.01467 1.47717 D35 -2.72437 0.00070 0.00146 0.00788 0.00930 -2.71507 D36 1.60425 -0.00096 0.00121 -0.00103 0.00029 1.60454 D37 -0.62310 0.00049 0.00313 0.01601 0.01903 -0.60407 D38 -0.86619 0.00017 0.00456 -0.00341 0.00118 -0.86501 D39 1.06917 -0.00042 0.00430 -0.00795 -0.00367 1.06550 D40 -3.06556 -0.00106 -0.00110 -0.01402 -0.01512 -3.08068 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.12324 0.00082 -0.00076 0.00595 0.00511 -2.11813 D43 2.08382 -0.00018 -0.00069 -0.00779 -0.00852 2.07531 D44 2.12324 -0.00082 0.00076 -0.00595 -0.00511 2.11813 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.07613 -0.00100 0.00007 -0.01373 -0.01362 -2.08975 D47 -2.08382 0.00018 0.00069 0.00779 0.00852 -2.07531 D48 2.07613 0.00100 -0.00007 0.01373 0.01362 2.08975 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.04082 -0.00016 -0.00594 -0.02642 -0.03255 2.00828 D51 -1.07075 -0.00048 -0.00324 -0.08672 -0.09016 -1.16091 D52 0.11643 -0.00060 -0.00613 -0.03143 -0.03766 0.07878 D53 -2.99514 -0.00092 -0.00343 -0.09173 -0.09527 -3.09041 D54 -1.99887 -0.00152 -0.00803 -0.04989 -0.05798 -2.05685 D55 1.17275 -0.00184 -0.00533 -0.11019 -0.11560 1.05715 D56 -2.04082 0.00016 0.00594 0.02642 0.03255 -2.00828 D57 1.07075 0.00048 0.00324 0.08672 0.09016 1.16091 D58 -0.11643 0.00060 0.00613 0.03143 0.03766 -0.07878 D59 2.99514 0.00092 0.00343 0.09173 0.09527 3.09041 D60 1.99887 0.00152 0.00803 0.04989 0.05798 2.05685 D61 -1.17275 0.00184 0.00533 0.11019 0.11560 -1.05715 D62 0.20106 -0.00110 -0.01138 -0.05332 -0.06477 0.13630 D63 -2.91293 -0.00144 -0.00902 -0.10882 -0.11739 -3.03032 D64 -0.20106 0.00110 0.01138 0.05332 0.06477 -0.13630 D65 2.91293 0.00144 0.00902 0.10882 0.11739 3.03032 Item Value Threshold Converged? Maximum Force 0.006698 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.115414 0.001800 NO RMS Displacement 0.022641 0.001200 NO Predicted change in Energy=-1.323648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011138 0.033814 0.001372 2 6 0 -0.005780 0.033699 1.529573 3 6 0 1.284833 0.033699 1.881254 4 6 0 2.064728 0.033814 0.567027 5 6 0 1.925244 -1.397973 -0.074463 6 6 0 0.434501 -1.397973 -0.480677 7 6 0 -0.162083 -2.579717 0.263431 8 8 0 0.850716 -3.263039 0.930383 9 6 0 2.061860 -2.579717 0.869436 10 8 0 3.020679 -2.954914 1.479702 11 8 0 -1.297953 -2.954914 0.302913 12 1 0 0.271198 -1.515748 -1.552442 13 1 0 2.609692 -1.515748 -0.915223 14 8 0 1.186357 0.772074 -0.301369 15 1 0 3.065738 0.454524 0.563987 16 1 0 1.719351 -0.045012 2.868176 17 1 0 -0.880910 -0.045012 2.159628 18 1 0 -0.872228 0.454524 -0.509074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528210 0.000000 3 C 2.283309 1.337670 0.000000 4 C 2.151554 2.283309 1.528210 0.000000 5 C 2.409427 2.889891 2.506918 1.575112 0.000000 6 C 1.575112 2.506918 2.889891 2.409427 1.545097 7 C 2.630970 2.908176 3.397184 3.446940 2.422317 8 O 3.532010 3.458482 3.458482 3.532010 2.375458 9 C 3.446940 3.397184 2.908176 2.630970 1.518594 10 O 4.506647 4.253675 3.479398 3.267921 2.457534 11 O 3.267921 3.479398 4.253675 4.506647 3.599371 12 H 2.212509 3.460682 3.901091 3.179629 2.221297 13 H 3.179629 3.901091 3.460682 2.212509 1.090513 14 O 1.438985 2.306239 2.306239 1.438985 2.303594 15 H 3.156058 3.247103 2.254753 1.085831 2.267177 16 H 3.349533 2.184978 1.081211 2.328258 3.245307 17 H 2.328258 1.081211 2.184978 3.349533 3.833557 18 H 1.085831 2.254753 3.247103 3.156058 3.383265 6 7 8 9 10 6 C 0.000000 7 C 1.518594 0.000000 8 O 2.375458 1.391947 0.000000 9 C 2.422317 2.305030 1.391947 0.000000 10 O 3.599371 3.427837 2.259521 1.196884 0.000000 11 O 2.457534 1.196884 2.259521 3.427837 4.476094 12 H 1.090513 2.148757 3.090839 3.194369 4.338749 13 H 2.221297 3.194369 3.090839 2.148757 2.824141 14 O 2.303594 3.656746 4.232258 3.656746 4.519667 15 H 3.383265 4.440246 4.342908 3.210559 3.530557 16 H 3.833557 4.092581 3.855550 3.246076 3.476901 17 H 3.245307 3.246076 3.855550 4.092581 4.914491 18 H 2.267177 3.210559 4.342908 4.440246 5.543846 11 12 13 14 15 11 O 0.000000 12 H 2.824141 0.000000 13 H 4.338749 2.423758 0.000000 14 O 4.519667 2.763482 2.763482 0.000000 15 H 5.543846 4.021281 2.505597 2.093263 0.000000 16 H 4.914491 4.878737 4.155705 3.316283 2.715066 17 H 3.476901 4.155705 4.878737 3.316283 4.286215 18 H 3.530557 2.505597 4.021281 2.093263 4.081548 16 17 18 16 H 0.000000 17 H 2.695069 0.000000 18 H 4.286215 2.715066 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185108 1.406354 1.075777 2 6 0 1.283025 1.286315 0.668835 3 6 0 1.283025 1.286315 -0.668835 4 6 0 -0.185108 1.406354 -1.075777 5 6 0 -0.881995 0.026724 -0.772548 6 6 0 -0.881995 0.026724 0.772548 7 6 0 -0.106333 -1.222316 1.152515 8 8 0 0.214003 -1.934081 0.000000 9 6 0 -0.106333 -1.222316 -1.152515 10 8 0 0.198723 -1.623681 -2.238047 11 8 0 0.198723 -1.623681 2.238047 12 1 0 -1.879422 -0.009969 1.211879 13 1 0 -1.879422 -0.009969 -1.211879 14 8 0 -0.729908 2.191576 0.000000 15 1 0 -0.416078 1.847333 -2.040774 16 1 0 2.111802 1.139643 -1.347534 17 1 0 2.111802 1.139643 1.347534 18 1 0 -0.416078 1.847333 2.040774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4599251 1.1496916 0.8239872 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 725.6518836907 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.42D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001191 Ang= -0.14 deg. Initial guess 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.314835465 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003364019 0.001498007 0.003804028 2 6 0.001805684 0.000128212 -0.002018423 3 6 -0.000532096 0.000128212 -0.002655447 4 6 -0.004828817 0.001498007 0.001571552 5 6 -0.004310425 -0.001869886 0.000833556 6 6 0.003291684 -0.001869886 0.002905064 7 6 0.000821494 -0.001918808 -0.004618384 8 8 -0.001406234 0.002220972 0.005160658 9 6 0.001635037 -0.001918808 -0.004396700 10 8 0.000411578 0.000695069 0.000560924 11 8 -0.000639246 0.000695069 0.000274583 12 1 -0.001062953 0.000449506 -0.001270727 13 1 0.001560669 0.000449506 -0.000555813 14 8 0.000056336 -0.000724628 -0.000206745 15 1 0.001585426 0.000577071 -0.000372400 16 1 0.000575208 -0.000307342 0.001289806 17 1 -0.001150029 -0.000307342 0.000819695 18 1 -0.001177336 0.000577071 -0.001125228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160658 RMS 0.002017371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506532 RMS 0.000718020 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-03 DEPred=-1.32D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 8.4853D-01 1.0457D+00 Trust test= 1.06D+00 RLast= 3.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00675 0.00960 0.01237 0.01575 Eigenvalues --- 0.01698 0.02072 0.02915 0.03154 0.04179 Eigenvalues --- 0.04350 0.04693 0.05166 0.05504 0.06028 Eigenvalues --- 0.07130 0.07231 0.07593 0.07780 0.11777 Eigenvalues --- 0.13192 0.13560 0.15777 0.15878 0.16507 Eigenvalues --- 0.19970 0.23842 0.24685 0.24990 0.25983 Eigenvalues --- 0.26641 0.27654 0.29867 0.30745 0.31255 Eigenvalues --- 0.31907 0.31923 0.31944 0.32840 0.33467 Eigenvalues --- 0.34309 0.34787 0.39453 0.44710 0.50128 Eigenvalues --- 0.52454 0.99221 0.99727 RFO step: Lambda=-1.87174194D-03 EMin= 4.98847058D-03 Quartic linear search produced a step of 0.21157. Iteration 1 RMS(Cart)= 0.02652211 RMS(Int)= 0.00251482 Iteration 2 RMS(Cart)= 0.00201600 RMS(Int)= 0.00101981 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00101977 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101977 ClnCor: largest displacement from symmetrization is 4.73D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88790 -0.00150 -0.00065 -0.00461 -0.00532 2.88258 R2 2.97653 0.00156 0.00384 0.01916 0.02290 2.99943 R3 2.71929 -0.00140 0.00051 -0.00133 -0.00031 2.71898 R4 2.05192 0.00168 -0.00158 -0.00150 -0.00308 2.04885 R5 2.52783 -0.00122 -0.00003 -0.00247 -0.00269 2.52514 R6 2.04319 0.00144 -0.00071 0.00057 -0.00014 2.04305 R7 2.88790 -0.00150 -0.00065 -0.00461 -0.00532 2.88258 R8 2.04319 0.00144 -0.00071 0.00057 -0.00014 2.04305 R9 2.97653 0.00156 0.00384 0.01916 0.02290 2.99943 R10 2.71929 -0.00140 0.00051 -0.00133 -0.00031 2.71898 R11 2.05192 0.00168 -0.00158 -0.00150 -0.00308 2.04885 R12 2.91981 -0.00251 -0.00058 -0.01170 -0.01272 2.90709 R13 2.86973 -0.00076 -0.00062 -0.00347 -0.00408 2.86564 R14 2.06077 0.00136 -0.00157 -0.00205 -0.00362 2.05715 R15 2.86973 -0.00076 -0.00062 -0.00347 -0.00408 2.86564 R16 2.06077 0.00136 -0.00157 -0.00205 -0.00362 2.05715 R17 2.63040 0.00073 0.00429 0.01535 0.01960 2.65000 R18 2.26178 0.00039 -0.00110 -0.00377 -0.00487 2.25691 R19 2.63040 0.00073 0.00429 0.01535 0.01960 2.65000 R20 2.26178 0.00039 -0.00110 -0.00377 -0.00487 2.25691 A1 1.88071 -0.00012 -0.00036 -0.00156 -0.00179 1.87893 A2 1.77982 0.00050 -0.00158 0.00406 0.00242 1.78224 A3 2.06338 0.00013 0.00353 0.01104 0.01437 2.07775 A4 1.73810 0.00028 -0.00075 -0.00144 -0.00245 1.73566 A5 2.01828 -0.00029 -0.00185 -0.01010 -0.01188 2.00640 A6 1.94148 -0.00039 0.00036 -0.00239 -0.00188 1.93960 A7 1.84033 -0.00020 0.00084 -0.00028 0.00069 1.84103 A8 2.18940 0.00009 -0.00231 -0.00538 -0.00793 2.18147 A9 2.24942 0.00011 0.00104 0.00382 0.00455 2.25397 A10 1.84033 -0.00020 0.00084 -0.00028 0.00069 1.84103 A11 2.24942 0.00011 0.00104 0.00382 0.00455 2.25397 A12 2.18940 0.00009 -0.00231 -0.00538 -0.00793 2.18147 A13 1.88071 -0.00012 -0.00036 -0.00156 -0.00179 1.87893 A14 1.77982 0.00050 -0.00158 0.00406 0.00242 1.78224 A15 2.06338 0.00013 0.00353 0.01104 0.01437 2.07775 A16 1.73810 0.00028 -0.00075 -0.00144 -0.00245 1.73566 A17 2.01828 -0.00029 -0.00185 -0.01010 -0.01188 2.00640 A18 1.94148 -0.00039 0.00036 -0.00239 -0.00188 1.93960 A19 1.76452 -0.00021 0.00059 -0.00037 0.00038 1.76490 A20 2.03338 -0.00027 -0.00188 -0.00812 -0.00921 2.02418 A21 1.93541 -0.00013 -0.00284 -0.01396 -0.01714 1.91826 A22 1.82369 0.00051 0.00194 0.00889 0.00935 1.83304 A23 1.98544 0.00018 0.00259 0.01502 0.01795 2.00340 A24 1.91633 -0.00005 0.00021 0.00114 0.00134 1.91767 A25 1.76452 -0.00021 0.00059 -0.00037 0.00038 1.76490 A26 2.03338 -0.00027 -0.00188 -0.00812 -0.00921 2.02418 A27 1.93541 -0.00013 -0.00284 -0.01396 -0.01714 1.91826 A28 1.82369 0.00051 0.00194 0.00889 0.00935 1.83304 A29 1.98544 0.00018 0.00259 0.01502 0.01795 2.00340 A30 1.91633 -0.00005 0.00021 0.00114 0.00134 1.91767 A31 1.90811 0.00005 -0.00164 0.00096 -0.00673 1.90139 A32 2.25613 -0.00060 0.00272 0.00698 0.00953 2.26566 A33 2.11861 0.00059 -0.00107 -0.00484 -0.00603 2.11258 A34 1.95102 -0.00084 0.00192 0.00716 0.00310 1.95412 A35 1.90811 0.00005 -0.00164 0.00096 -0.00673 1.90139 A36 2.25613 -0.00060 0.00272 0.00698 0.00953 2.26566 A37 2.11861 0.00059 -0.00107 -0.00484 -0.00603 2.11258 A38 1.68887 -0.00056 0.00197 -0.00249 -0.00067 1.68820 D1 1.26801 0.00036 -0.00088 0.00114 -0.00002 1.26799 D2 -1.78418 0.00041 0.00449 0.02120 0.02545 -1.75874 D3 -0.55204 -0.00011 0.00067 0.00162 0.00226 -0.54978 D4 2.67896 -0.00006 0.00604 0.02167 0.02773 2.70669 D5 -2.68631 -0.00007 -0.00066 -0.00496 -0.00585 -2.69216 D6 0.54468 -0.00002 0.00471 0.01510 0.01962 0.56430 D7 -1.21561 -0.00034 0.00105 -0.00098 0.00033 -1.21528 D8 0.74796 0.00003 0.00296 0.00601 0.00784 0.75580 D9 2.95657 -0.00038 -0.00100 -0.01186 -0.01289 2.94368 D10 0.63383 0.00028 -0.00105 0.00246 0.00155 0.63538 D11 2.59740 0.00065 0.00086 0.00944 0.00906 2.60646 D12 -1.47717 0.00024 -0.00310 -0.00843 -0.01167 -1.48884 D13 2.71507 -0.00014 -0.00197 -0.00601 -0.00764 2.70744 D14 -1.60454 0.00023 -0.00006 0.00097 -0.00012 -1.60467 D15 0.60407 -0.00018 -0.00403 -0.01690 -0.02086 0.58322 D16 0.86501 -0.00010 -0.00025 -0.00464 -0.00496 0.86005 D17 -1.06550 -0.00019 0.00078 -0.00364 -0.00299 -1.06849 D18 3.08068 0.00016 0.00320 0.00999 0.01297 3.09365 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.04801 0.00005 0.00579 0.02165 0.02779 -3.02022 D21 3.04801 -0.00005 -0.00579 -0.02165 -0.02779 3.02022 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26801 -0.00036 0.00088 -0.00114 0.00002 -1.26799 D24 0.55204 0.00011 -0.00067 -0.00162 -0.00226 0.54978 D25 2.68631 0.00007 0.00066 0.00496 0.00585 2.69216 D26 1.78418 -0.00041 -0.00449 -0.02120 -0.02545 1.75874 D27 -2.67896 0.00006 -0.00604 -0.02167 -0.02773 -2.70669 D28 -0.54468 0.00002 -0.00471 -0.01510 -0.01962 -0.56430 D29 1.21561 0.00034 -0.00105 0.00098 -0.00033 1.21528 D30 -0.74796 -0.00003 -0.00296 -0.00601 -0.00784 -0.75580 D31 -2.95657 0.00038 0.00100 0.01186 0.01289 -2.94368 D32 -0.63383 -0.00028 0.00105 -0.00246 -0.00155 -0.63538 D33 -2.59740 -0.00065 -0.00086 -0.00944 -0.00906 -2.60646 D34 1.47717 -0.00024 0.00310 0.00843 0.01167 1.48884 D35 -2.71507 0.00014 0.00197 0.00601 0.00764 -2.70744 D36 1.60454 -0.00023 0.00006 -0.00097 0.00012 1.60467 D37 -0.60407 0.00018 0.00403 0.01690 0.02086 -0.58322 D38 -0.86501 0.00010 0.00025 0.00464 0.00496 -0.86005 D39 1.06550 0.00019 -0.00078 0.00364 0.00299 1.06849 D40 -3.08068 -0.00016 -0.00320 -0.00999 -0.01297 -3.09365 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.11813 0.00018 0.00108 0.00567 0.00638 -2.11175 D43 2.07531 -0.00019 -0.00180 -0.00979 -0.01180 2.06351 D44 2.11813 -0.00018 -0.00108 -0.00567 -0.00638 2.11175 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.08975 -0.00038 -0.00288 -0.01546 -0.01817 -2.10792 D47 -2.07531 0.00019 0.00180 0.00979 0.01180 -2.06351 D48 2.08975 0.00038 0.00288 0.01546 0.01817 2.10792 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.00828 -0.00109 -0.00689 -0.10267 -0.10995 1.89832 D51 -1.16091 0.00065 -0.01907 0.02853 0.00924 -1.15167 D52 0.07878 -0.00103 -0.00797 -0.10406 -0.11196 -0.03319 D53 -3.09041 0.00070 -0.02016 0.02714 0.00723 -3.08318 D54 -2.05685 -0.00153 -0.01227 -0.12778 -0.13983 -2.19668 D55 1.05715 0.00021 -0.02446 0.00342 -0.02064 1.03651 D56 -2.00828 0.00109 0.00689 0.10267 0.10995 -1.89832 D57 1.16091 -0.00065 0.01907 -0.02853 -0.00924 1.15167 D58 -0.07878 0.00103 0.00797 0.10406 0.11196 0.03319 D59 3.09041 -0.00070 0.02016 -0.02714 -0.00723 3.08318 D60 2.05685 0.00153 0.01227 0.12778 0.13983 2.19668 D61 -1.05715 -0.00021 0.02446 -0.00342 0.02064 -1.03651 D62 0.13630 -0.00190 -0.01370 -0.18039 -0.19361 -0.05731 D63 -3.03032 -0.00035 -0.02484 -0.06118 -0.08649 -3.11681 D64 -0.13630 0.00190 0.01370 0.18039 0.19361 0.05731 D65 3.03032 0.00035 0.02484 0.06118 0.08649 3.11681 Item Value Threshold Converged? Maximum Force 0.002507 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.199991 0.001800 NO RMS Displacement 0.026373 0.001200 NO Predicted change in Energy=-1.137296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011135 0.035535 0.003045 2 6 0 -0.004718 0.024142 1.528386 3 6 0 1.284521 0.024142 1.879692 4 6 0 2.063876 0.035535 0.568467 5 6 0 1.925048 -1.403557 -0.086549 6 6 0 0.440801 -1.403557 -0.490993 7 6 0 -0.167683 -2.580474 0.246693 8 8 0 0.821878 -3.183735 1.036214 9 6 0 2.075178 -2.580474 0.857853 10 8 0 3.030128 -2.951285 1.471807 11 8 0 -1.302090 -2.951285 0.291316 12 1 0 0.259006 -1.502598 -1.559724 13 1 0 2.623893 -1.502598 -0.915313 14 8 0 1.185560 0.775286 -0.298443 15 1 0 3.065861 0.449479 0.555238 16 1 0 1.724372 -0.083826 2.861390 17 1 0 -0.881794 -0.083826 2.151232 18 1 0 -0.867895 0.449479 -0.516676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525397 0.000000 3 C 2.280495 1.336246 0.000000 4 C 2.150668 2.280495 1.525397 0.000000 5 C 2.414086 2.893153 2.512907 1.587231 0.000000 6 C 1.587231 2.512907 2.893153 2.414086 1.538363 7 C 2.631991 2.907459 3.399942 3.453534 2.423986 8 O 3.482103 3.349024 3.349024 3.482103 2.376260 9 C 3.453534 3.399942 2.907459 2.631991 1.516433 10 O 4.508617 4.250489 3.473712 3.266612 2.458686 11 O 3.266612 3.473712 4.250489 4.508617 3.598980 12 H 2.209316 3.454983 3.900282 3.186316 2.226151 13 H 3.186316 3.900282 3.454983 2.209316 1.088598 14 O 1.438821 2.306141 2.306141 1.438821 2.310648 15 H 3.153437 3.249059 2.260147 1.084203 2.268719 16 H 3.346097 2.185935 1.081137 2.320992 3.236094 17 H 2.320992 1.081137 2.185935 3.346097 3.824619 18 H 1.084203 2.260147 3.249059 3.153437 3.379242 6 7 8 9 10 6 C 0.000000 7 C 1.516433 0.000000 8 O 2.376260 1.402318 0.000000 9 C 2.423986 2.324638 1.402318 0.000000 10 O 3.598980 3.444474 2.262773 1.194307 0.000000 11 O 2.458686 1.194307 2.262773 3.444474 4.490175 12 H 1.088598 2.146398 3.143555 3.210136 4.355226 13 H 2.226151 3.210136 3.143555 2.146398 2.821713 14 O 2.310648 3.659176 4.193735 3.659176 4.519242 15 H 3.379242 4.442029 4.297329 3.202131 3.522296 16 H 3.824619 4.080412 3.708800 3.220322 3.443582 17 H 3.236094 3.220322 3.708800 4.080412 4.897660 18 H 2.268719 3.202131 4.297329 4.442029 5.542007 11 12 13 14 15 11 O 0.000000 12 H 2.821713 0.000000 13 H 4.355226 2.451113 0.000000 14 O 4.519242 2.763709 2.763709 0.000000 15 H 5.542007 4.020212 2.483639 2.090563 0.000000 16 H 4.897660 4.868928 4.133465 3.318574 2.720724 17 H 3.443582 4.133465 4.868928 3.318574 4.291339 18 H 3.522296 2.483639 4.020212 2.090563 4.077184 16 17 18 16 H 0.000000 17 H 2.701190 0.000000 18 H 4.291339 2.720724 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172193 1.404733 1.075334 2 6 0 1.290395 1.256906 0.668123 3 6 0 1.290395 1.256906 -0.668123 4 6 0 -0.172193 1.404733 -1.075334 5 6 0 -0.898710 0.027145 -0.769182 6 6 0 -0.898710 0.027145 0.769182 7 6 0 -0.140038 -1.225623 1.162319 8 8 0 0.303370 -1.872848 0.000000 9 6 0 -0.140038 -1.225623 -1.162319 10 8 0 0.165354 -1.626520 -2.245087 11 8 0 0.165354 -1.626520 2.245087 12 1 0 -1.886998 0.019831 1.225557 13 1 0 -1.886998 0.019831 -1.225557 14 8 0 -0.706394 2.197507 0.000000 15 1 0 -0.408758 1.842532 -2.038592 16 1 0 2.108302 1.072200 -1.350595 17 1 0 2.108302 1.072200 1.350595 18 1 0 -0.408758 1.842532 2.038592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4492825 1.1601752 0.8288715 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 725.9842272542 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.39D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003277 Ang= 0.38 deg. Initial guess 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.314807777 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005652444 -0.000639017 0.003144892 2 6 -0.000466488 0.000047626 -0.002686437 3 6 0.001764868 0.000047626 -0.002078412 4 6 -0.006466505 -0.000639017 -0.000157415 5 6 0.000070606 -0.001862812 -0.001234905 6 6 0.000565638 -0.001862812 -0.001100013 7 6 0.008180183 0.004698901 0.011569116 8 8 0.001715601 -0.000399226 -0.006295988 9 6 -0.012918538 0.004698901 0.005819901 10 8 0.005064521 -0.002339957 -0.001339912 11 8 -0.003684654 -0.002339957 -0.003723985 12 1 0.000365618 0.000623966 -0.002770678 13 1 0.001090528 0.000623966 -0.002573146 14 8 -0.000142291 -0.003334781 0.000522185 15 1 0.002441260 0.001143240 0.000596124 16 1 0.000012861 0.000195056 0.001632843 17 1 -0.000839446 0.000195056 0.001400597 18 1 -0.002406205 0.001143240 -0.000724768 ------------------------------------------------------------------- Cartesian Forces: Max 0.012918538 RMS 0.003631393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004083037 RMS 0.001280145 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.77D-05 DEPred=-1.14D-03 R=-2.43D-02 Trust test=-2.43D-02 RLast= 4.39D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50819. Iteration 1 RMS(Cart)= 0.01336547 RMS(Int)= 0.00064323 Iteration 2 RMS(Cart)= 0.00052412 RMS(Int)= 0.00024826 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00024826 ClnCor: largest displacement from symmetrization is 7.24D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88258 -0.00123 0.00270 0.00000 0.00272 2.88530 R2 2.99943 -0.00068 -0.01164 0.00000 -0.01162 2.98782 R3 2.71898 -0.00207 0.00016 0.00000 0.00003 2.71901 R4 2.04885 0.00268 0.00156 0.00000 0.00156 2.05041 R5 2.52514 0.00015 0.00137 0.00000 0.00142 2.52656 R6 2.04305 0.00148 0.00007 0.00000 0.00007 2.04312 R7 2.88258 -0.00123 0.00270 0.00000 0.00272 2.88530 R8 2.04305 0.00148 0.00007 0.00000 0.00007 2.04312 R9 2.99943 -0.00068 -0.01164 0.00000 -0.01162 2.98782 R10 2.71898 -0.00207 0.00016 0.00000 0.00003 2.71901 R11 2.04885 0.00268 0.00156 0.00000 0.00156 2.05041 R12 2.90709 -0.00359 0.00647 0.00000 0.00657 2.91366 R13 2.86564 -0.00064 0.00208 0.00000 0.00207 2.86772 R14 2.05715 0.00260 0.00184 0.00000 0.00184 2.05899 R15 2.86564 -0.00064 0.00208 0.00000 0.00207 2.86772 R16 2.05715 0.00260 0.00184 0.00000 0.00184 2.05899 R17 2.65000 -0.00402 -0.00996 0.00000 -0.00995 2.64005 R18 2.25691 0.00408 0.00247 0.00000 0.00247 2.25939 R19 2.65000 -0.00402 -0.00996 0.00000 -0.00995 2.64005 R20 2.25691 0.00408 0.00247 0.00000 0.00247 2.25939 A1 1.87893 0.00099 0.00091 0.00000 0.00087 1.87980 A2 1.78224 0.00036 -0.00123 0.00000 -0.00122 1.78102 A3 2.07775 -0.00086 -0.00730 0.00000 -0.00725 2.07049 A4 1.73566 -0.00080 0.00124 0.00000 0.00131 1.73696 A5 2.00640 0.00005 0.00604 0.00000 0.00601 2.01242 A6 1.93960 0.00029 0.00096 0.00000 0.00092 1.94052 A7 1.84103 -0.00042 -0.00035 0.00000 -0.00038 1.84064 A8 2.18147 0.00090 0.00403 0.00000 0.00409 2.18555 A9 2.25397 -0.00047 -0.00231 0.00000 -0.00224 2.25172 A10 1.84103 -0.00042 -0.00035 0.00000 -0.00038 1.84064 A11 2.25397 -0.00047 -0.00231 0.00000 -0.00224 2.25172 A12 2.18147 0.00090 0.00403 0.00000 0.00409 2.18555 A13 1.87893 0.00099 0.00091 0.00000 0.00087 1.87980 A14 1.78224 0.00036 -0.00123 0.00000 -0.00122 1.78102 A15 2.07775 -0.00086 -0.00730 0.00000 -0.00725 2.07049 A16 1.73566 -0.00080 0.00124 0.00000 0.00131 1.73696 A17 2.00640 0.00005 0.00604 0.00000 0.00601 2.01242 A18 1.93960 0.00029 0.00096 0.00000 0.00092 1.94052 A19 1.76490 0.00017 -0.00019 0.00000 -0.00023 1.76467 A20 2.02418 -0.00010 0.00468 0.00000 0.00448 2.02866 A21 1.91826 -0.00003 0.00871 0.00000 0.00880 1.92706 A22 1.83304 -0.00077 -0.00475 0.00000 -0.00439 1.82866 A23 2.00340 -0.00029 -0.00912 0.00000 -0.00921 1.99419 A24 1.91767 0.00089 -0.00068 0.00000 -0.00069 1.91698 A25 1.76490 0.00017 -0.00019 0.00000 -0.00023 1.76467 A26 2.02418 -0.00010 0.00468 0.00000 0.00448 2.02866 A27 1.91826 -0.00003 0.00871 0.00000 0.00880 1.92706 A28 1.83304 -0.00077 -0.00475 0.00000 -0.00439 1.82866 A29 2.00340 -0.00029 -0.00912 0.00000 -0.00921 1.99419 A30 1.91767 0.00089 -0.00068 0.00000 -0.00069 1.91698 A31 1.90139 0.00136 0.00342 0.00000 0.00488 1.90627 A32 2.26566 -0.00227 -0.00484 0.00000 -0.00482 2.26084 A33 2.11258 0.00115 0.00307 0.00000 0.00308 2.11567 A34 1.95412 -0.00104 -0.00157 0.00000 -0.00011 1.95400 A35 1.90139 0.00136 0.00342 0.00000 0.00488 1.90627 A36 2.26566 -0.00227 -0.00484 0.00000 -0.00482 2.26084 A37 2.11258 0.00115 0.00307 0.00000 0.00308 2.11567 A38 1.68820 0.00013 0.00034 0.00000 0.00038 1.68857 D1 1.26799 -0.00040 0.00001 0.00000 0.00008 1.26807 D2 -1.75874 -0.00039 -0.01293 0.00000 -0.01288 -1.77161 D3 -0.54978 0.00004 -0.00115 0.00000 -0.00114 -0.55092 D4 2.70669 0.00005 -0.01409 0.00000 -0.01410 2.69258 D5 -2.69216 -0.00009 0.00297 0.00000 0.00303 -2.68913 D6 0.56430 -0.00008 -0.00997 0.00000 -0.00993 0.55437 D7 -1.21528 -0.00007 -0.00017 0.00000 -0.00023 -1.21551 D8 0.75580 -0.00093 -0.00399 0.00000 -0.00371 0.75209 D9 2.94368 0.00018 0.00655 0.00000 0.00656 2.95024 D10 0.63538 0.00028 -0.00079 0.00000 -0.00082 0.63456 D11 2.60646 -0.00058 -0.00460 0.00000 -0.00430 2.60216 D12 -1.48884 0.00053 0.00593 0.00000 0.00597 -1.48288 D13 2.70744 0.00014 0.00388 0.00000 0.00380 2.71123 D14 -1.60467 -0.00072 0.00006 0.00000 0.00031 -1.60435 D15 0.58322 0.00040 0.01060 0.00000 0.01059 0.59380 D16 0.86005 0.00014 0.00252 0.00000 0.00254 0.86259 D17 -1.06849 -0.00076 0.00152 0.00000 0.00155 -1.06694 D18 3.09365 -0.00050 -0.00659 0.00000 -0.00654 3.08711 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.02022 -0.00011 -0.01412 0.00000 -0.01420 -3.03442 D21 3.02022 0.00011 0.01412 0.00000 0.01420 3.03442 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26799 0.00040 -0.00001 0.00000 -0.00008 -1.26807 D24 0.54978 -0.00004 0.00115 0.00000 0.00114 0.55092 D25 2.69216 0.00009 -0.00297 0.00000 -0.00303 2.68913 D26 1.75874 0.00039 0.01293 0.00000 0.01288 1.77161 D27 -2.70669 -0.00005 0.01409 0.00000 0.01410 -2.69258 D28 -0.56430 0.00008 0.00997 0.00000 0.00993 -0.55437 D29 1.21528 0.00007 0.00017 0.00000 0.00023 1.21551 D30 -0.75580 0.00093 0.00399 0.00000 0.00371 -0.75209 D31 -2.94368 -0.00018 -0.00655 0.00000 -0.00656 -2.95024 D32 -0.63538 -0.00028 0.00079 0.00000 0.00082 -0.63456 D33 -2.60646 0.00058 0.00460 0.00000 0.00430 -2.60216 D34 1.48884 -0.00053 -0.00593 0.00000 -0.00597 1.48288 D35 -2.70744 -0.00014 -0.00388 0.00000 -0.00380 -2.71123 D36 1.60467 0.00072 -0.00006 0.00000 -0.00031 1.60435 D37 -0.58322 -0.00040 -0.01060 0.00000 -0.01059 -0.59380 D38 -0.86005 -0.00014 -0.00252 0.00000 -0.00254 -0.86259 D39 1.06849 0.00076 -0.00152 0.00000 -0.00155 1.06694 D40 -3.09365 0.00050 0.00659 0.00000 0.00654 -3.08711 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.11175 0.00034 -0.00324 0.00000 -0.00315 -2.11490 D43 2.06351 -0.00006 0.00599 0.00000 0.00604 2.06955 D44 2.11175 -0.00034 0.00324 0.00000 0.00315 2.11490 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.10792 -0.00041 0.00923 0.00000 0.00919 -2.09873 D47 -2.06351 0.00006 -0.00599 0.00000 -0.00604 -2.06955 D48 2.10792 0.00041 -0.00923 0.00000 -0.00919 2.09873 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.89832 0.00084 0.05588 0.00000 0.05599 1.95431 D51 -1.15167 -0.00230 -0.00469 0.00000 -0.00466 -1.15633 D52 -0.03319 0.00116 0.05690 0.00000 0.05690 0.02371 D53 -3.08318 -0.00198 -0.00367 0.00000 -0.00374 -3.08693 D54 -2.19668 0.00148 0.07106 0.00000 0.07102 -2.12566 D55 1.03651 -0.00166 0.01049 0.00000 0.01038 1.04689 D56 -1.89832 -0.00084 -0.05588 0.00000 -0.05599 -1.95431 D57 1.15167 0.00230 0.00469 0.00000 0.00466 1.15633 D58 0.03319 -0.00116 -0.05690 0.00000 -0.05690 -0.02371 D59 3.08318 0.00198 0.00367 0.00000 0.00374 3.08693 D60 2.19668 -0.00148 -0.07106 0.00000 -0.07102 2.12566 D61 -1.03651 0.00166 -0.01049 0.00000 -0.01038 -1.04689 D62 -0.05731 0.00204 0.09839 0.00000 0.09830 0.04099 D63 -3.11681 -0.00056 0.04395 0.00000 0.04412 -3.07269 D64 0.05731 -0.00204 -0.09839 0.00000 -0.09830 -0.04099 D65 3.11681 0.00056 -0.04395 0.00000 -0.04412 3.07269 Item Value Threshold Converged? Maximum Force 0.004083 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.099363 0.001800 NO RMS Displacement 0.013398 0.001200 NO Predicted change in Energy=-4.692101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011095 0.034751 0.002165 2 6 0 -0.005269 0.028961 1.528977 3 6 0 1.284695 0.028961 1.880481 4 6 0 2.064289 0.034751 0.567689 5 6 0 1.925192 -1.400652 -0.080462 6 6 0 0.437589 -1.400652 -0.485821 7 6 0 -0.165375 -2.579857 0.254993 8 8 0 0.836205 -3.226136 0.983633 9 6 0 2.068978 -2.579857 0.863834 10 8 0 3.026129 -2.952603 1.475735 11 8 0 -1.300637 -2.952603 0.296730 12 1 0 0.265278 -1.509208 -1.556190 13 1 0 2.616695 -1.509208 -0.915449 14 8 0 1.185948 0.773747 -0.299866 15 1 0 3.065779 0.452174 0.559588 16 1 0 1.721871 -0.064180 2.864930 17 1 0 -0.881434 -0.064180 2.155552 18 1 0 -0.870032 0.452174 -0.512886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526834 0.000000 3 C 2.281924 1.336997 0.000000 4 C 2.151055 2.281924 1.526834 0.000000 5 C 2.411725 2.891499 2.509846 1.581085 0.000000 6 C 1.581085 2.509846 2.891499 2.411725 1.541842 7 C 2.631330 2.907680 3.398654 3.450414 2.423536 8 O 3.509214 3.406044 3.406044 3.509214 2.377095 9 C 3.450414 3.398654 2.907680 2.631330 1.517530 10 O 4.507818 4.252285 3.476512 3.267103 2.458122 11 O 3.267103 3.476512 4.252285 4.507818 3.599555 12 H 2.211031 3.457949 3.900753 3.182940 2.223706 13 H 3.182940 3.900753 3.457949 2.211031 1.089571 14 O 1.438837 2.306159 2.306159 1.438837 2.307083 15 H 3.154698 3.248101 2.257461 1.085030 2.267944 16 H 3.347892 2.185510 1.081174 2.324726 3.240807 17 H 2.324726 1.081174 2.185510 3.347892 3.829238 18 H 1.085030 2.257461 3.248101 3.154698 3.381305 6 7 8 9 10 6 C 0.000000 7 C 1.517530 0.000000 8 O 2.377095 1.397053 0.000000 9 C 2.423536 2.315820 1.397053 0.000000 10 O 3.599555 3.437274 2.261139 1.195617 0.000000 11 O 2.458122 1.195617 2.261139 3.437274 4.484524 12 H 1.089571 2.147588 3.118413 3.202521 4.347212 13 H 2.223706 3.202521 3.118413 2.147588 2.822904 14 O 2.307083 3.657951 4.215300 3.657951 4.519371 15 H 3.381305 4.441436 4.322126 3.206149 3.526103 16 H 3.829238 4.086821 3.784395 3.233187 3.460338 17 H 3.240807 3.233187 3.784395 4.086821 4.906546 18 H 2.267944 3.206149 4.322126 4.441436 5.543211 11 12 13 14 15 11 O 0.000000 12 H 2.822904 0.000000 13 H 4.347212 2.437152 0.000000 14 O 4.519371 2.763669 2.763669 0.000000 15 H 5.543211 4.020739 2.494881 2.091850 0.000000 16 H 4.906546 4.874020 4.144886 3.317419 2.717961 17 H 3.460338 4.144886 4.874020 3.317419 4.288848 18 H 3.526103 2.494881 4.020739 2.091850 4.079315 16 17 18 16 H 0.000000 17 H 2.698224 0.000000 18 H 4.288848 2.717961 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178582 1.405734 1.075527 2 6 0 1.286876 1.271640 0.668498 3 6 0 1.286876 1.271640 -0.668498 4 6 0 -0.178582 1.405734 -1.075527 5 6 0 -0.890293 0.027144 -0.770921 6 6 0 -0.890293 0.027144 0.770921 7 6 0 -0.123175 -1.223722 1.157910 8 8 0 0.258479 -1.905882 0.000000 9 6 0 -0.123175 -1.223722 -1.157910 10 8 0 0.181765 -1.624587 -2.242262 11 8 0 0.181765 -1.624587 2.242262 12 1 0 -1.883411 0.005107 1.218576 13 1 0 -1.883411 0.005107 -1.218576 14 8 0 -0.717945 2.194771 0.000000 15 1 0 -0.412262 1.845209 -2.039657 16 1 0 2.110455 1.106049 -1.349112 17 1 0 2.110455 1.106049 1.349112 18 1 0 -0.412262 1.845209 2.039657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4542672 1.1548067 0.8261301 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 725.7615332510 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.41D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001689 Ang= 0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001582 Ang= -0.18 deg. Initial guess 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') 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") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.315308922 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004471271 0.000393104 0.003428657 2 6 0.000719217 0.000082098 -0.002323318 3 6 0.000558857 0.000082098 -0.002367014 4 6 -0.005592574 0.000393104 0.000686348 5 6 -0.002226124 -0.001882026 -0.000139609 6 6 0.001989213 -0.001882026 0.001009033 7 6 0.004728580 0.001014831 0.003458282 8 8 0.000152197 0.001560256 -0.000558538 9 6 -0.005829341 0.001014831 0.000581341 10 8 0.002693216 -0.000731783 -0.000418738 11 8 -0.002108478 -0.000731783 -0.001727157 12 1 -0.000365878 0.000537478 -0.001996718 13 1 0.001328262 0.000537478 -0.001535080 14 8 -0.000040270 -0.001979432 0.000147785 15 1 0.002002080 0.000855316 0.000116326 16 1 0.000298430 -0.000059431 0.001453052 17 1 -0.000994329 -0.000059431 0.001100787 18 1 -0.001784329 0.000855316 -0.000915437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005829341 RMS 0.001966171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173284 RMS 0.000780146 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00706 0.00957 0.01260 0.01699 Eigenvalues --- 0.02080 0.02933 0.03163 0.03613 0.04252 Eigenvalues --- 0.04376 0.04666 0.05137 0.05434 0.05991 Eigenvalues --- 0.07185 0.07337 0.07593 0.07739 0.11654 Eigenvalues --- 0.13260 0.13556 0.15716 0.15884 0.16514 Eigenvalues --- 0.20160 0.23828 0.24430 0.24987 0.25668 Eigenvalues --- 0.26555 0.27654 0.29912 0.30714 0.31197 Eigenvalues --- 0.31907 0.31926 0.31944 0.32509 0.33467 Eigenvalues --- 0.33852 0.34798 0.36130 0.45872 0.50200 Eigenvalues --- 0.52157 0.99040 0.99727 RFO step: Lambda=-5.26771922D-04 EMin= 4.97446952D-03 Quartic linear search produced a step of 0.00959. Iteration 1 RMS(Cart)= 0.01199450 RMS(Int)= 0.00029334 Iteration 2 RMS(Cart)= 0.00039098 RMS(Int)= 0.00006664 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006664 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88530 -0.00136 -0.00002 -0.00529 -0.00532 2.87998 R2 2.98782 0.00041 0.00011 0.00658 0.00668 2.99449 R3 2.71901 -0.00172 0.00000 -0.00513 -0.00509 2.71392 R4 2.05041 0.00217 -0.00001 0.00649 0.00648 2.05689 R5 2.52656 -0.00058 -0.00001 -0.00196 -0.00198 2.52458 R6 2.04312 0.00146 0.00000 0.00450 0.00450 2.04762 R7 2.88530 -0.00136 -0.00002 -0.00529 -0.00532 2.87998 R8 2.04312 0.00146 0.00000 0.00450 0.00450 2.04762 R9 2.98782 0.00041 0.00011 0.00658 0.00668 2.99449 R10 2.71901 -0.00172 0.00000 -0.00513 -0.00509 2.71392 R11 2.05041 0.00217 -0.00001 0.00649 0.00648 2.05689 R12 2.91366 -0.00317 -0.00006 -0.01185 -0.01194 2.90171 R13 2.86772 -0.00080 -0.00002 -0.00301 -0.00302 2.86469 R14 2.05899 0.00197 -0.00002 0.00574 0.00573 2.06472 R15 2.86772 -0.00080 -0.00002 -0.00301 -0.00302 2.86469 R16 2.05899 0.00197 -0.00002 0.00574 0.00573 2.06472 R17 2.64005 -0.00180 0.00009 -0.00060 -0.00052 2.63953 R18 2.25939 0.00217 -0.00002 0.00127 0.00125 2.26063 R19 2.64005 -0.00180 0.00009 -0.00060 -0.00052 2.63953 R20 2.25939 0.00217 -0.00002 0.00127 0.00125 2.26063 A1 1.87980 0.00040 -0.00001 0.00194 0.00194 1.88174 A2 1.78102 0.00044 0.00001 0.00751 0.00752 1.78855 A3 2.07049 -0.00036 0.00007 -0.00053 -0.00048 2.07002 A4 1.73696 -0.00026 -0.00001 -0.00209 -0.00215 1.73481 A5 2.01242 -0.00010 -0.00006 -0.00394 -0.00399 2.00843 A6 1.94052 -0.00006 -0.00001 -0.00189 -0.00189 1.93863 A7 1.84064 -0.00031 0.00000 -0.00237 -0.00236 1.83828 A8 2.18555 0.00048 -0.00004 0.00215 0.00211 2.18766 A9 2.25172 -0.00018 0.00002 -0.00024 -0.00023 2.25149 A10 1.84064 -0.00031 0.00000 -0.00237 -0.00236 1.83828 A11 2.25172 -0.00018 0.00002 -0.00024 -0.00023 2.25149 A12 2.18555 0.00048 -0.00004 0.00215 0.00211 2.18766 A13 1.87980 0.00040 -0.00001 0.00194 0.00194 1.88174 A14 1.78102 0.00044 0.00001 0.00751 0.00752 1.78855 A15 2.07049 -0.00036 0.00007 -0.00053 -0.00048 2.07002 A16 1.73696 -0.00026 -0.00001 -0.00209 -0.00215 1.73481 A17 2.01242 -0.00010 -0.00006 -0.00394 -0.00399 2.00843 A18 1.94052 -0.00006 -0.00001 -0.00189 -0.00189 1.93863 A19 1.76467 0.00000 0.00000 -0.00147 -0.00146 1.76321 A20 2.02866 -0.00020 -0.00005 -0.00542 -0.00540 2.02326 A21 1.92706 -0.00009 -0.00008 -0.00554 -0.00562 1.92144 A22 1.82866 -0.00014 0.00005 0.00096 0.00089 1.82955 A23 1.99419 -0.00005 0.00008 0.00466 0.00473 1.99892 A24 1.91698 0.00042 0.00001 0.00671 0.00671 1.92369 A25 1.76467 0.00000 0.00000 -0.00147 -0.00146 1.76321 A26 2.02866 -0.00020 -0.00005 -0.00542 -0.00540 2.02326 A27 1.92706 -0.00009 -0.00008 -0.00554 -0.00562 1.92144 A28 1.82866 -0.00014 0.00005 0.00096 0.00089 1.82955 A29 1.99419 -0.00005 0.00008 0.00466 0.00473 1.99892 A30 1.91698 0.00042 0.00001 0.00671 0.00671 1.92369 A31 1.90627 0.00061 -0.00002 0.00250 0.00215 1.90842 A32 2.26084 -0.00151 0.00005 -0.00429 -0.00417 2.25667 A33 2.11567 0.00092 -0.00003 0.00233 0.00237 2.11804 A34 1.95400 -0.00093 0.00003 -0.00480 -0.00519 1.94881 A35 1.90627 0.00061 -0.00002 0.00250 0.00215 1.90842 A36 2.26084 -0.00151 0.00005 -0.00429 -0.00417 2.25667 A37 2.11567 0.00092 -0.00003 0.00233 0.00237 2.11804 A38 1.68857 -0.00024 0.00000 -0.00570 -0.00571 1.68286 D1 1.26807 -0.00003 0.00000 0.00189 0.00187 1.26994 D2 -1.77161 0.00001 0.00012 0.00638 0.00649 -1.76512 D3 -0.55092 -0.00004 0.00001 0.00071 0.00073 -0.55019 D4 2.69258 0.00000 0.00013 0.00520 0.00535 2.69793 D5 -2.68913 -0.00010 -0.00003 -0.00243 -0.00247 -2.69160 D6 0.55437 -0.00006 0.00009 0.00207 0.00215 0.55653 D7 -1.21551 -0.00020 0.00000 -0.00258 -0.00257 -1.21808 D8 0.75209 -0.00046 0.00004 -0.00462 -0.00465 0.74744 D9 2.95024 -0.00011 -0.00006 -0.00464 -0.00469 2.94555 D10 0.63456 0.00028 0.00001 0.00528 0.00528 0.63984 D11 2.60216 0.00003 0.00005 0.00323 0.00320 2.60536 D12 -1.48288 0.00038 -0.00005 0.00321 0.00316 -1.47972 D13 2.71123 0.00001 -0.00004 -0.00009 -0.00011 2.71112 D14 -1.60435 -0.00025 0.00000 -0.00213 -0.00219 -1.60654 D15 0.59380 0.00010 -0.00010 -0.00216 -0.00224 0.59156 D16 0.86259 0.00001 -0.00002 -0.00433 -0.00435 0.85824 D17 -1.06694 -0.00045 -0.00001 -0.00771 -0.00772 -1.07466 D18 3.08711 -0.00017 0.00006 -0.00114 -0.00108 3.08603 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.03442 -0.00001 0.00013 0.00454 0.00467 -3.02975 D21 3.03442 0.00001 -0.00013 -0.00454 -0.00467 3.02975 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26807 0.00003 0.00000 -0.00189 -0.00187 -1.26994 D24 0.55092 0.00004 -0.00001 -0.00071 -0.00073 0.55019 D25 2.68913 0.00010 0.00003 0.00243 0.00247 2.69160 D26 1.77161 -0.00001 -0.00012 -0.00638 -0.00649 1.76512 D27 -2.69258 0.00000 -0.00013 -0.00520 -0.00535 -2.69793 D28 -0.55437 0.00006 -0.00009 -0.00207 -0.00215 -0.55653 D29 1.21551 0.00020 0.00000 0.00258 0.00257 1.21808 D30 -0.75209 0.00046 -0.00004 0.00462 0.00465 -0.74744 D31 -2.95024 0.00011 0.00006 0.00464 0.00469 -2.94555 D32 -0.63456 -0.00028 -0.00001 -0.00528 -0.00528 -0.63984 D33 -2.60216 -0.00003 -0.00005 -0.00323 -0.00320 -2.60536 D34 1.48288 -0.00038 0.00005 -0.00321 -0.00316 1.47972 D35 -2.71123 -0.00001 0.00004 0.00009 0.00011 -2.71112 D36 1.60435 0.00025 0.00000 0.00213 0.00219 1.60654 D37 -0.59380 -0.00010 0.00010 0.00216 0.00224 -0.59156 D38 -0.86259 -0.00001 0.00002 0.00433 0.00435 -0.85824 D39 1.06694 0.00045 0.00001 0.00771 0.00772 1.07466 D40 -3.08711 0.00017 -0.00006 0.00114 0.00108 -3.08603 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.11490 0.00028 0.00003 0.00625 0.00624 -2.10866 D43 2.06955 -0.00012 -0.00006 -0.00533 -0.00540 2.06415 D44 2.11490 -0.00028 -0.00003 -0.00625 -0.00624 2.10866 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.09873 -0.00040 -0.00009 -0.01158 -0.01164 -2.11037 D47 -2.06955 0.00012 0.00006 0.00533 0.00540 -2.06415 D48 2.09873 0.00040 0.00009 0.01158 0.01164 2.11037 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.95431 -0.00014 -0.00052 -0.03087 -0.03147 1.92284 D51 -1.15633 -0.00079 0.00004 -0.05114 -0.05112 -1.20745 D52 0.02371 0.00004 -0.00053 -0.02716 -0.02775 -0.00404 D53 -3.08693 -0.00061 0.00003 -0.04742 -0.04740 -3.13433 D54 -2.12566 -0.00006 -0.00066 -0.03701 -0.03772 -2.16337 D55 1.04689 -0.00070 -0.00010 -0.05727 -0.05737 0.98952 D56 -1.95431 0.00014 0.00052 0.03087 0.03147 -1.92284 D57 1.15633 0.00079 -0.00004 0.05114 0.05112 1.20745 D58 -0.02371 -0.00004 0.00053 0.02716 0.02775 0.00404 D59 3.08693 0.00061 -0.00003 0.04742 0.04740 3.13433 D60 2.12566 0.00006 0.00066 0.03701 0.03772 2.16337 D61 -1.04689 0.00070 0.00010 0.05727 0.05737 -0.98952 D62 0.04099 0.00004 -0.00091 -0.04711 -0.04794 -0.00695 D63 -3.07269 -0.00050 -0.00041 -0.06525 -0.06561 -3.13830 D64 -0.04099 -0.00004 0.00091 0.04711 0.04794 0.00695 D65 3.07269 0.00050 0.00041 0.06525 0.06561 3.13830 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.076802 0.001800 NO RMS Displacement 0.012002 0.001200 NO Predicted change in Energy=-2.733206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007066 0.035440 0.005421 2 6 0 -0.004849 0.030800 1.529433 3 6 0 1.284102 0.030800 1.880661 4 6 0 2.059164 0.035440 0.568451 5 6 0 1.921992 -1.403569 -0.080740 6 6 0 0.440488 -1.403569 -0.484437 7 6 0 -0.164970 -2.575805 0.262109 8 8 0 0.825131 -3.200137 1.024275 9 6 0 2.065019 -2.575805 0.869761 10 8 0 3.035897 -2.968176 1.448136 11 8 0 -1.295053 -2.968176 0.267991 12 1 0 0.262749 -1.506841 -1.557527 13 1 0 2.619554 -1.506841 -0.915319 14 8 0 1.187166 0.770536 -0.304337 15 1 0 3.064725 0.451963 0.558659 16 1 0 1.722110 -0.065822 2.867018 17 1 0 -0.882700 -0.065822 2.157230 18 1 0 -0.868652 0.451963 -0.513151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524020 0.000000 3 C 2.276765 1.335948 0.000000 4 C 2.141567 2.276765 1.524020 0.000000 5 C 2.408201 2.891848 2.512252 1.584617 0.000000 6 C 1.584617 2.512252 2.891848 2.408201 1.535521 7 C 2.628578 2.902780 3.393215 3.443721 2.418076 8 O 3.492788 3.373870 3.373870 3.492788 2.377355 9 C 3.443721 3.393215 2.902780 2.628578 1.515931 10 O 4.512511 4.271604 3.499959 3.278653 2.454840 11 O 3.278653 3.499959 4.271604 4.512511 3.594299 12 H 2.212292 3.459085 3.902389 3.182062 2.223658 13 H 3.182062 3.902389 3.459085 2.212292 1.092602 14 O 1.436142 2.308857 2.308857 1.436142 2.305796 15 H 3.148882 3.246855 2.257362 1.088457 2.271050 16 H 3.345002 2.186518 1.083553 2.325354 3.243269 17 H 2.325354 1.083553 2.186518 3.345002 3.829409 18 H 1.088457 2.257362 3.246855 3.148882 3.379004 6 7 8 9 10 6 C 0.000000 7 C 1.515931 0.000000 8 O 2.377355 1.396777 0.000000 9 C 2.418076 2.311297 1.396777 0.000000 10 O 3.594299 3.436010 2.262952 1.196276 0.000000 11 O 2.454840 1.196276 2.262952 3.436010 4.488860 12 H 1.092602 2.153300 3.138348 3.206648 4.342795 13 H 2.223658 3.206648 3.138348 2.153300 2.809762 14 O 2.305796 3.653372 4.202680 3.653372 4.524039 15 H 3.379004 4.436919 4.309340 3.203681 3.534028 16 H 3.829409 4.080029 3.744890 3.225931 3.487537 17 H 3.243269 3.225931 3.744890 4.080029 4.927664 18 H 2.271050 3.203681 4.309340 4.436919 5.548829 11 12 13 14 15 11 O 0.000000 12 H 2.809762 0.000000 13 H 4.342795 2.442736 0.000000 14 O 4.524039 2.758890 2.758890 0.000000 15 H 5.548829 4.020725 2.491526 2.090808 0.000000 16 H 4.927664 4.876768 4.145842 3.323124 2.720154 17 H 3.487537 4.145842 4.876768 3.323124 4.290186 18 H 3.534028 2.491526 4.020725 2.090808 4.076791 16 17 18 16 H 0.000000 17 H 2.699784 0.000000 18 H 4.290186 2.720154 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176381 1.406378 1.070783 2 6 0 1.287481 1.274124 0.667974 3 6 0 1.287481 1.274124 -0.667974 4 6 0 -0.176381 1.406378 -1.070783 5 6 0 -0.889396 0.024062 -0.767761 6 6 0 -0.889396 0.024062 0.767761 7 6 0 -0.115048 -1.220114 1.155648 8 8 0 0.303996 -1.883338 0.000000 9 6 0 -0.115048 -1.220114 -1.155648 10 8 0 0.152517 -1.637294 -2.244430 11 8 0 0.152517 -1.637294 2.244430 12 1 0 -1.883242 0.007026 1.221368 13 1 0 -1.883242 0.007026 -1.221368 14 8 0 -0.723066 2.191912 0.000000 15 1 0 -0.412992 1.845104 -2.038396 16 1 0 2.112435 1.105230 -1.349892 17 1 0 2.112435 1.105230 1.349892 18 1 0 -0.412992 1.845104 2.038396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4543472 1.1550714 0.8267390 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 726.0763478061 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000377 Ang= -0.04 deg. Initial guess 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.315590379 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000328657 0.000972528 -0.000483100 2 6 -0.001215709 0.000105014 -0.000986437 3 6 0.001548084 0.000105014 -0.000233328 4 6 0.000528307 0.000972528 -0.000249585 5 6 0.000656487 -0.000723524 -0.000405371 6 6 -0.000360085 -0.000723524 -0.000682378 7 6 0.002859999 -0.000793183 0.001325050 8 8 0.000289783 0.002072077 -0.001063459 9 6 -0.003136853 -0.000793183 -0.000309040 10 8 0.001255505 -0.000126708 0.000361945 11 8 -0.001265565 -0.000126708 -0.000325025 12 1 -0.000171744 0.000161359 0.000314986 13 1 -0.000011794 0.000161359 0.000358571 14 8 -0.000553068 -0.001361202 0.002029672 15 1 0.000043251 -0.000167405 0.000297284 16 1 -0.000189385 0.000216482 -0.000150452 17 1 0.000239531 0.000216482 -0.000033577 18 1 -0.000188088 -0.000167405 0.000234246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136853 RMS 0.000931499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533171 RMS 0.000379393 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 DE= -2.81D-04 DEPred=-2.73D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 7.1352D-01 5.8475D-01 Trust test= 1.03D+00 RLast= 1.95D-01 DXMaxT set to 5.85D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00498 0.00645 0.00958 0.01261 0.01698 Eigenvalues --- 0.02084 0.02961 0.03161 0.03651 0.04291 Eigenvalues --- 0.04401 0.04650 0.05102 0.05457 0.06054 Eigenvalues --- 0.07205 0.07425 0.07600 0.07859 0.12099 Eigenvalues --- 0.13264 0.13484 0.15690 0.15804 0.16500 Eigenvalues --- 0.20343 0.23784 0.24234 0.24998 0.25446 Eigenvalues --- 0.26865 0.27641 0.29912 0.30700 0.31202 Eigenvalues --- 0.31895 0.31907 0.31944 0.32658 0.33467 Eigenvalues --- 0.34000 0.34749 0.34874 0.45372 0.50190 Eigenvalues --- 0.52953 0.97921 0.99727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.27353928D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07098 -0.07098 Iteration 1 RMS(Cart)= 0.00378673 RMS(Int)= 0.00002590 Iteration 2 RMS(Cart)= 0.00002798 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 ClnCor: largest displacement from symmetrization is 5.34D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87998 -0.00072 -0.00038 -0.00257 -0.00295 2.87703 R2 2.99449 0.00054 0.00047 0.00266 0.00314 2.99763 R3 2.71392 -0.00048 -0.00036 -0.00215 -0.00250 2.71141 R4 2.05689 -0.00003 0.00046 0.00033 0.00079 2.05768 R5 2.52458 0.00108 -0.00014 0.00237 0.00223 2.52681 R6 2.04762 -0.00022 0.00032 -0.00042 -0.00010 2.04752 R7 2.87998 -0.00072 -0.00038 -0.00257 -0.00295 2.87703 R8 2.04762 -0.00022 0.00032 -0.00042 -0.00010 2.04752 R9 2.99449 0.00054 0.00047 0.00266 0.00314 2.99763 R10 2.71392 -0.00048 -0.00036 -0.00215 -0.00250 2.71141 R11 2.05689 -0.00003 0.00046 0.00033 0.00079 2.05768 R12 2.90171 0.00014 -0.00085 0.00092 0.00007 2.90178 R13 2.86469 -0.00030 -0.00021 -0.00093 -0.00115 2.86355 R14 2.06472 -0.00029 0.00041 -0.00061 -0.00020 2.06452 R15 2.86469 -0.00030 -0.00021 -0.00093 -0.00115 2.86355 R16 2.06472 -0.00029 0.00041 -0.00061 -0.00020 2.06452 R17 2.63953 -0.00153 -0.00004 -0.00378 -0.00382 2.63571 R18 2.26063 0.00123 0.00009 0.00140 0.00149 2.26212 R19 2.63953 -0.00153 -0.00004 -0.00378 -0.00382 2.63571 R20 2.26063 0.00123 0.00009 0.00140 0.00149 2.26212 A1 1.88174 0.00041 0.00014 0.00158 0.00172 1.88346 A2 1.78855 -0.00049 0.00053 -0.00466 -0.00413 1.78442 A3 2.07002 -0.00025 -0.00003 -0.00118 -0.00121 2.06880 A4 1.73481 -0.00028 -0.00015 -0.00044 -0.00060 1.73422 A5 2.00843 0.00003 -0.00028 0.00048 0.00020 2.00863 A6 1.93863 0.00053 -0.00013 0.00383 0.00370 1.94233 A7 1.83828 0.00001 -0.00017 0.00088 0.00072 1.83900 A8 2.18766 0.00012 0.00015 0.00070 0.00084 2.18850 A9 2.25149 -0.00013 -0.00002 -0.00102 -0.00105 2.25045 A10 1.83828 0.00001 -0.00017 0.00088 0.00072 1.83900 A11 2.25149 -0.00013 -0.00002 -0.00102 -0.00105 2.25045 A12 2.18766 0.00012 0.00015 0.00070 0.00084 2.18850 A13 1.88174 0.00041 0.00014 0.00158 0.00172 1.88346 A14 1.78855 -0.00049 0.00053 -0.00466 -0.00413 1.78442 A15 2.07002 -0.00025 -0.00003 -0.00118 -0.00121 2.06880 A16 1.73481 -0.00028 -0.00015 -0.00044 -0.00060 1.73422 A17 2.00843 0.00003 -0.00028 0.00048 0.00020 2.00863 A18 1.93863 0.00053 -0.00013 0.00383 0.00370 1.94233 A19 1.76321 0.00007 -0.00010 0.00068 0.00057 1.76378 A20 2.02326 0.00017 -0.00038 -0.00120 -0.00157 2.02169 A21 1.92144 -0.00016 -0.00040 -0.00193 -0.00233 1.91910 A22 1.82955 -0.00031 0.00006 -0.00111 -0.00107 1.82848 A23 1.99892 0.00010 0.00034 0.00276 0.00310 2.00202 A24 1.92369 0.00013 0.00048 0.00098 0.00146 1.92514 A25 1.76321 0.00007 -0.00010 0.00068 0.00057 1.76378 A26 2.02326 0.00017 -0.00038 -0.00120 -0.00157 2.02169 A27 1.92144 -0.00016 -0.00040 -0.00193 -0.00233 1.91910 A28 1.82955 -0.00031 0.00006 -0.00111 -0.00107 1.82848 A29 1.99892 0.00010 0.00034 0.00276 0.00310 2.00202 A30 1.92369 0.00013 0.00048 0.00098 0.00146 1.92514 A31 1.90842 0.00005 0.00015 0.00088 0.00097 1.90940 A32 2.25667 -0.00053 -0.00030 -0.00276 -0.00304 2.25363 A33 2.11804 0.00048 0.00017 0.00186 0.00206 2.12010 A34 1.94881 0.00053 -0.00037 0.00036 -0.00009 1.94872 A35 1.90842 0.00005 0.00015 0.00088 0.00097 1.90940 A36 2.25667 -0.00053 -0.00030 -0.00276 -0.00304 2.25363 A37 2.11804 0.00048 0.00017 0.00186 0.00206 2.12010 A38 1.68286 0.00082 -0.00041 0.00505 0.00464 1.68750 D1 1.26994 -0.00024 0.00013 -0.00174 -0.00161 1.26833 D2 -1.76512 -0.00028 0.00046 -0.00682 -0.00636 -1.77148 D3 -0.55019 0.00013 0.00005 0.00006 0.00012 -0.55008 D4 2.69793 0.00009 0.00038 -0.00502 -0.00464 2.69330 D5 -2.69160 -0.00001 -0.00018 -0.00049 -0.00067 -2.69227 D6 0.55653 -0.00005 0.00015 -0.00557 -0.00542 0.55111 D7 -1.21808 0.00017 -0.00018 0.00177 0.00159 -1.21649 D8 0.74744 -0.00009 -0.00033 0.00036 0.00002 0.74746 D9 2.94555 0.00010 -0.00033 -0.00093 -0.00126 2.94429 D10 0.63984 -0.00036 0.00037 -0.00303 -0.00266 0.63718 D11 2.60536 -0.00062 0.00023 -0.00444 -0.00423 2.60113 D12 -1.47972 -0.00043 0.00022 -0.00573 -0.00550 -1.48522 D13 2.71112 0.00011 -0.00001 0.00147 0.00146 2.71258 D14 -1.60654 -0.00015 -0.00016 0.00006 -0.00011 -1.60665 D15 0.59156 0.00003 -0.00016 -0.00123 -0.00138 0.59018 D16 0.85824 0.00028 -0.00031 0.00288 0.00257 0.86081 D17 -1.07466 0.00007 -0.00055 0.00256 0.00201 -1.07265 D18 3.08603 -0.00004 -0.00008 0.00059 0.00051 3.08654 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.02975 -0.00006 0.00033 -0.00548 -0.00514 -3.03490 D21 3.02975 0.00006 -0.00033 0.00548 0.00514 3.03490 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26994 0.00024 -0.00013 0.00174 0.00161 -1.26833 D24 0.55019 -0.00013 -0.00005 -0.00006 -0.00012 0.55008 D25 2.69160 0.00001 0.00018 0.00049 0.00067 2.69227 D26 1.76512 0.00028 -0.00046 0.00682 0.00636 1.77148 D27 -2.69793 -0.00009 -0.00038 0.00502 0.00464 -2.69330 D28 -0.55653 0.00005 -0.00015 0.00557 0.00542 -0.55111 D29 1.21808 -0.00017 0.00018 -0.00177 -0.00159 1.21649 D30 -0.74744 0.00009 0.00033 -0.00036 -0.00002 -0.74746 D31 -2.94555 -0.00010 0.00033 0.00093 0.00126 -2.94429 D32 -0.63984 0.00036 -0.00037 0.00303 0.00266 -0.63718 D33 -2.60536 0.00062 -0.00023 0.00444 0.00423 -2.60113 D34 1.47972 0.00043 -0.00022 0.00573 0.00550 1.48522 D35 -2.71112 -0.00011 0.00001 -0.00147 -0.00146 -2.71258 D36 1.60654 0.00015 0.00016 -0.00006 0.00011 1.60665 D37 -0.59156 -0.00003 0.00016 0.00123 0.00138 -0.59018 D38 -0.85824 -0.00028 0.00031 -0.00288 -0.00257 -0.86081 D39 1.07466 -0.00007 0.00055 -0.00256 -0.00201 1.07265 D40 -3.08603 0.00004 0.00008 -0.00059 -0.00051 -3.08654 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.10866 -0.00010 0.00044 0.00146 0.00190 -2.10676 D43 2.06415 -0.00010 -0.00038 -0.00060 -0.00098 2.06317 D44 2.10866 0.00010 -0.00044 -0.00146 -0.00190 2.10676 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.11037 0.00000 -0.00083 -0.00206 -0.00288 -2.11325 D47 -2.06415 0.00010 0.00038 0.00060 0.00098 -2.06317 D48 2.11037 0.00000 0.00083 0.00206 0.00288 2.11325 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.92284 -0.00009 -0.00223 -0.00820 -0.01044 1.91240 D51 -1.20745 -0.00005 -0.00363 -0.00616 -0.00979 -1.21724 D52 -0.00404 -0.00006 -0.00197 -0.00778 -0.00975 -0.01379 D53 -3.13433 -0.00002 -0.00336 -0.00573 -0.00910 3.13976 D54 -2.16337 -0.00006 -0.00268 -0.01097 -0.01365 -2.17702 D55 0.98952 -0.00002 -0.00407 -0.00893 -0.01300 0.97652 D56 -1.92284 0.00009 0.00223 0.00820 0.01044 -1.91240 D57 1.20745 0.00005 0.00363 0.00616 0.00979 1.21724 D58 0.00404 0.00006 0.00197 0.00778 0.00975 0.01379 D59 3.13433 0.00002 0.00336 0.00573 0.00910 -3.13976 D60 2.16337 0.00006 0.00268 0.01097 0.01365 2.17702 D61 -0.98952 0.00002 0.00407 0.00893 0.01300 -0.97652 D62 -0.00695 -0.00011 -0.00340 -0.01339 -0.01679 -0.02373 D63 -3.13830 -0.00006 -0.00466 -0.01150 -0.01616 3.12873 D64 0.00695 0.00011 0.00340 0.01339 0.01679 0.02373 D65 3.13830 0.00006 0.00466 0.01150 0.01616 -3.12873 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.017068 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-4.065766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008492 0.034318 0.005982 2 6 0 -0.005189 0.031356 1.528436 3 6 0 1.284901 0.031356 1.879974 4 6 0 2.060109 0.034318 0.569658 5 6 0 1.922357 -1.405343 -0.082012 6 6 0 0.440818 -1.405343 -0.485718 7 6 0 -0.163173 -2.576799 0.262005 8 8 0 0.822670 -3.192065 1.033307 9 6 0 2.063523 -2.576799 0.868760 10 8 0 3.038037 -2.972555 1.440304 11 8 0 -1.292924 -2.972555 0.260155 12 1 0 0.259813 -1.506333 -1.558371 13 1 0 2.622512 -1.506333 -0.914556 14 8 0 1.185812 0.768554 -0.299369 15 1 0 3.066328 0.450382 0.561555 16 1 0 1.721694 -0.060080 2.867304 17 1 0 -0.882487 -0.060080 2.157688 18 1 0 -0.871502 0.450382 -0.511469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522461 0.000000 3 C 2.276999 1.337128 0.000000 4 C 2.144025 2.276999 1.522461 0.000000 5 C 2.410093 2.893628 2.513930 1.586276 0.000000 6 C 1.586276 2.513930 2.893628 2.410093 1.535557 7 C 2.628194 2.903666 3.393702 3.443191 2.416628 8 O 3.486514 3.364662 3.364662 3.486514 2.376053 9 C 3.443191 3.393702 2.903666 2.628194 1.515323 10 O 4.514412 4.276971 3.505750 3.279582 2.453231 11 O 3.279582 3.505750 4.276971 4.514412 3.593225 12 H 2.211966 3.458770 3.903526 3.184836 2.225733 13 H 3.184836 3.903526 3.458770 2.211966 1.092495 14 O 1.434819 2.302785 2.302785 1.434819 2.305552 15 H 3.152188 3.247254 2.255503 1.088876 2.273008 16 H 3.345089 2.187020 1.083499 2.324353 3.247840 17 H 2.324353 1.083499 2.187020 3.345089 3.833163 18 H 1.088876 2.255503 3.247254 3.152188 3.381390 6 7 8 9 10 6 C 0.000000 7 C 1.515323 0.000000 8 O 2.376053 1.394757 0.000000 9 C 2.416628 2.307884 1.394757 0.000000 10 O 3.593225 3.434059 2.263114 1.197065 0.000000 11 O 2.453231 1.197065 2.263114 3.434059 4.488873 12 H 1.092495 2.153737 3.142499 3.207840 4.342855 13 H 2.225733 3.207840 3.142499 2.153737 2.804966 14 O 2.305552 3.650519 4.194568 3.650519 4.522510 15 H 3.381390 4.436579 4.303949 3.203719 3.534049 16 H 3.833163 4.083403 3.739134 3.231856 3.500229 17 H 3.247840 3.231856 3.739134 4.083403 4.936361 18 H 2.273008 3.203719 4.303949 4.436579 5.550713 11 12 13 14 15 11 O 0.000000 12 H 2.804966 0.000000 13 H 4.342855 2.448846 0.000000 14 O 4.522510 2.760013 2.760013 0.000000 15 H 5.550713 4.024842 2.490906 2.092549 0.000000 16 H 4.936361 4.880097 4.147962 3.316870 2.717552 17 H 3.500229 4.147962 4.880097 3.316870 4.289679 18 H 3.534049 2.490906 4.024842 2.092549 4.081407 16 17 18 16 H 0.000000 17 H 2.699132 0.000000 18 H 4.289679 2.717552 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177968 1.405399 1.072013 2 6 0 1.284516 1.277896 0.668564 3 6 0 1.284516 1.277896 -0.668564 4 6 0 -0.177968 1.405399 -1.072013 5 6 0 -0.890506 0.021201 -0.767778 6 6 0 -0.890506 0.021201 0.767778 7 6 0 -0.112857 -1.220710 1.153942 8 8 0 0.318179 -1.874906 0.000000 9 6 0 -0.112857 -1.220710 -1.153942 10 8 0 0.147734 -1.640089 -2.244436 11 8 0 0.147734 -1.640089 2.244436 12 1 0 -1.882845 0.004343 1.224423 13 1 0 -1.882845 0.004343 -1.224423 14 8 0 -0.722077 2.188623 0.000000 15 1 0 -0.414044 1.843071 -2.040704 16 1 0 2.111499 1.115712 -1.349566 17 1 0 2.111499 1.115712 1.349566 18 1 0 -0.414044 1.843071 2.040704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4545601 1.1558311 0.8270014 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 726.2307627991 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.28D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000782 Ang= -0.09 deg. Initial guess 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') 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") 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) = -609.315631959 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000279062 0.000490822 0.000043006 2 6 -0.000381219 -0.000120945 0.000316114 3 6 0.000168151 -0.000120945 0.000465812 4 6 -0.000262303 0.000490822 -0.000104511 5 6 0.000501329 -0.000230607 -0.000395738 6 6 -0.000231263 -0.000230607 -0.000595363 7 6 0.000687245 -0.000391227 0.000559994 8 8 0.000171393 0.000744443 -0.000628985 9 6 -0.000876333 -0.000391227 0.000133932 10 8 0.000117951 -0.000040961 0.000112098 11 8 -0.000158514 -0.000040961 0.000036764 12 1 0.000010267 0.000017422 0.000299306 13 1 -0.000160690 0.000017422 0.000252721 14 8 0.000135678 0.000027001 -0.000497916 15 1 -0.000309020 -0.000168674 -0.000029627 16 1 -0.000204790 0.000058448 -0.000108897 17 1 0.000231726 0.000058448 0.000010049 18 1 0.000281332 -0.000168674 0.000131238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876333 RMS 0.000327951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702494 RMS 0.000145160 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -4.16D-05 DEPred=-4.07D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 9.8344D-01 1.7073D-01 Trust test= 1.02D+00 RLast= 5.69D-02 DXMaxT set to 5.85D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00498 0.00643 0.00960 0.01240 0.01699 Eigenvalues --- 0.02082 0.02961 0.03159 0.03679 0.04266 Eigenvalues --- 0.04407 0.04636 0.05097 0.05435 0.06120 Eigenvalues --- 0.07215 0.07362 0.07607 0.08054 0.13002 Eigenvalues --- 0.13496 0.13642 0.15400 0.15716 0.16501 Eigenvalues --- 0.20094 0.23785 0.24133 0.24998 0.25008 Eigenvalues --- 0.26604 0.27647 0.29908 0.30997 0.31423 Eigenvalues --- 0.31907 0.31944 0.32023 0.32969 0.33467 Eigenvalues --- 0.33674 0.34770 0.35348 0.42941 0.50187 Eigenvalues --- 0.53378 0.97289 0.99727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.83649874D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96838 0.05241 -0.02079 Iteration 1 RMS(Cart)= 0.00065937 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000204 ClnCor: largest displacement from symmetrization is 7.27D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87703 0.00030 -0.00002 0.00049 0.00048 2.87751 R2 2.99763 0.00025 0.00004 0.00108 0.00112 2.99874 R3 2.71141 0.00000 -0.00003 -0.00051 -0.00054 2.71088 R4 2.05768 -0.00035 0.00011 -0.00093 -0.00082 2.05686 R5 2.52681 -0.00016 -0.00011 0.00006 -0.00005 2.52676 R6 2.04752 -0.00018 0.00010 -0.00051 -0.00041 2.04710 R7 2.87703 0.00030 -0.00002 0.00049 0.00048 2.87751 R8 2.04752 -0.00018 0.00010 -0.00051 -0.00041 2.04710 R9 2.99763 0.00025 0.00004 0.00108 0.00112 2.99874 R10 2.71141 0.00000 -0.00003 -0.00051 -0.00054 2.71088 R11 2.05768 -0.00035 0.00011 -0.00093 -0.00082 2.05686 R12 2.90178 -0.00008 -0.00025 0.00087 0.00062 2.90240 R13 2.86355 0.00005 -0.00003 0.00009 0.00006 2.86361 R14 2.06452 -0.00029 0.00013 -0.00091 -0.00078 2.06373 R15 2.86355 0.00005 -0.00003 0.00009 0.00006 2.86361 R16 2.06452 -0.00029 0.00013 -0.00091 -0.00078 2.06373 R17 2.63571 -0.00070 0.00011 -0.00206 -0.00195 2.63376 R18 2.26212 0.00016 -0.00002 0.00039 0.00037 2.26249 R19 2.63571 -0.00070 0.00011 -0.00206 -0.00195 2.63376 R20 2.26212 0.00016 -0.00002 0.00039 0.00037 2.26249 A1 1.88346 0.00007 -0.00001 0.00048 0.00047 1.88392 A2 1.78442 0.00017 0.00029 0.00118 0.00147 1.78589 A3 2.06880 -0.00006 0.00003 -0.00067 -0.00065 2.06816 A4 1.73422 0.00001 -0.00003 -0.00004 -0.00006 1.73415 A5 2.00863 -0.00009 -0.00009 -0.00071 -0.00080 2.00783 A6 1.94233 -0.00006 -0.00016 0.00009 -0.00007 1.94227 A7 1.83900 -0.00006 -0.00007 -0.00046 -0.00053 1.83847 A8 2.18850 0.00018 0.00002 0.00133 0.00135 2.18984 A9 2.25045 -0.00012 0.00003 -0.00070 -0.00068 2.24977 A10 1.83900 -0.00006 -0.00007 -0.00046 -0.00053 1.83847 A11 2.25045 -0.00012 0.00003 -0.00070 -0.00068 2.24977 A12 2.18850 0.00018 0.00002 0.00133 0.00135 2.18984 A13 1.88346 0.00007 -0.00001 0.00048 0.00047 1.88392 A14 1.78442 0.00017 0.00029 0.00118 0.00147 1.78589 A15 2.06880 -0.00006 0.00003 -0.00067 -0.00065 2.06816 A16 1.73422 0.00001 -0.00003 -0.00004 -0.00006 1.73415 A17 2.00863 -0.00009 -0.00009 -0.00071 -0.00080 2.00783 A18 1.94233 -0.00006 -0.00016 0.00009 -0.00007 1.94227 A19 1.76378 -0.00006 -0.00005 -0.00059 -0.00064 1.76314 A20 2.02169 0.00010 -0.00006 -0.00004 -0.00010 2.02158 A21 1.91910 -0.00002 -0.00004 -0.00005 -0.00010 1.91901 A22 1.82848 -0.00012 0.00005 -0.00054 -0.00049 1.82799 A23 2.00202 0.00007 0.00000 0.00091 0.00091 2.00293 A24 1.92514 0.00002 0.00009 0.00029 0.00038 1.92553 A25 1.76378 -0.00006 -0.00005 -0.00059 -0.00064 1.76314 A26 2.02169 0.00010 -0.00006 -0.00004 -0.00010 2.02158 A27 1.91910 -0.00002 -0.00004 -0.00005 -0.00010 1.91901 A28 1.82848 -0.00012 0.00005 -0.00054 -0.00049 1.82799 A29 2.00202 0.00007 0.00000 0.00091 0.00091 2.00293 A30 1.92514 0.00002 0.00009 0.00029 0.00038 1.92553 A31 1.90940 -0.00003 0.00001 0.00010 0.00010 1.90950 A32 2.25363 0.00002 0.00001 -0.00048 -0.00047 2.25316 A33 2.12010 0.00001 -0.00002 0.00039 0.00038 2.12047 A34 1.94872 0.00030 -0.00011 0.00091 0.00079 1.94951 A35 1.90940 -0.00003 0.00001 0.00010 0.00010 1.90950 A36 2.25363 0.00002 0.00001 -0.00048 -0.00047 2.25316 A37 2.12010 0.00001 -0.00002 0.00039 0.00038 2.12047 A38 1.68750 -0.00019 -0.00027 -0.00080 -0.00106 1.68644 D1 1.26833 0.00006 0.00009 0.00067 0.00076 1.26909 D2 -1.77148 0.00007 0.00034 -0.00090 -0.00057 -1.77205 D3 -0.55008 -0.00003 0.00001 0.00011 0.00012 -0.54996 D4 2.69330 -0.00003 0.00026 -0.00147 -0.00121 2.69209 D5 -2.69227 -0.00005 -0.00003 -0.00053 -0.00056 -2.69282 D6 0.55111 -0.00005 0.00022 -0.00210 -0.00188 0.54922 D7 -1.21649 -0.00007 -0.00010 -0.00059 -0.00069 -1.21718 D8 0.74746 -0.00020 -0.00010 -0.00161 -0.00170 0.74576 D9 2.94429 -0.00011 -0.00006 -0.00129 -0.00135 2.94294 D10 0.63718 0.00014 0.00019 0.00080 0.00100 0.63818 D11 2.60113 0.00000 0.00020 -0.00021 -0.00002 2.60112 D12 -1.48522 0.00009 0.00024 0.00010 0.00034 -1.48488 D13 2.71258 0.00003 -0.00005 0.00056 0.00052 2.71310 D14 -1.60665 -0.00010 -0.00004 -0.00045 -0.00049 -1.60714 D15 0.59018 -0.00001 0.00000 -0.00014 -0.00014 0.59004 D16 0.86081 -0.00005 -0.00017 -0.00058 -0.00075 0.86007 D17 -1.07265 -0.00017 -0.00022 -0.00138 -0.00160 -1.07425 D18 3.08654 -0.00004 -0.00004 -0.00057 -0.00061 3.08593 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.03490 -0.00002 0.00026 -0.00181 -0.00155 -3.03645 D21 3.03490 0.00002 -0.00026 0.00181 0.00155 3.03645 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26833 -0.00006 -0.00009 -0.00067 -0.00076 -1.26909 D24 0.55008 0.00003 -0.00001 -0.00011 -0.00012 0.54996 D25 2.69227 0.00005 0.00003 0.00053 0.00056 2.69282 D26 1.77148 -0.00007 -0.00034 0.00090 0.00057 1.77205 D27 -2.69330 0.00003 -0.00026 0.00147 0.00121 -2.69209 D28 -0.55111 0.00005 -0.00022 0.00210 0.00188 -0.54922 D29 1.21649 0.00007 0.00010 0.00059 0.00069 1.21718 D30 -0.74746 0.00020 0.00010 0.00161 0.00170 -0.74576 D31 -2.94429 0.00011 0.00006 0.00129 0.00135 -2.94294 D32 -0.63718 -0.00014 -0.00019 -0.00080 -0.00100 -0.63818 D33 -2.60113 0.00000 -0.00020 0.00021 0.00002 -2.60112 D34 1.48522 -0.00009 -0.00024 -0.00010 -0.00034 1.48488 D35 -2.71258 -0.00003 0.00005 -0.00056 -0.00052 -2.71310 D36 1.60665 0.00010 0.00004 0.00045 0.00049 1.60714 D37 -0.59018 0.00001 0.00000 0.00014 0.00014 -0.59004 D38 -0.86081 0.00005 0.00017 0.00058 0.00075 -0.86007 D39 1.07265 0.00017 0.00022 0.00138 0.00160 1.07425 D40 -3.08654 0.00004 0.00004 0.00057 0.00061 -3.08593 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.10676 -0.00004 0.00007 0.00050 0.00057 -2.10619 D43 2.06317 -0.00002 -0.00008 -0.00001 -0.00009 2.06308 D44 2.10676 0.00004 -0.00007 -0.00050 -0.00057 2.10619 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.11325 0.00002 -0.00015 -0.00052 -0.00067 -2.11392 D47 -2.06317 0.00002 0.00008 0.00001 0.00009 -2.06308 D48 2.11325 -0.00002 0.00015 0.00052 0.00067 2.11392 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.91240 -0.00007 -0.00032 -0.00058 -0.00090 1.91150 D51 -1.21724 -0.00006 -0.00075 -0.00059 -0.00134 -1.21858 D52 -0.01379 0.00003 -0.00027 0.00049 0.00022 -0.01357 D53 3.13976 0.00004 -0.00070 0.00048 -0.00022 3.13954 D54 -2.17702 0.00001 -0.00035 -0.00044 -0.00079 -2.17781 D55 0.97652 0.00001 -0.00078 -0.00045 -0.00123 0.97529 D56 -1.91240 0.00007 0.00032 0.00058 0.00090 -1.91150 D57 1.21724 0.00006 0.00075 0.00059 0.00134 1.21858 D58 0.01379 -0.00003 0.00027 -0.00049 -0.00022 0.01357 D59 -3.13976 -0.00004 0.00070 -0.00048 0.00022 -3.13954 D60 2.17702 -0.00001 0.00035 0.00044 0.00079 2.17781 D61 -0.97652 -0.00001 0.00078 0.00045 0.00123 -0.97529 D62 -0.02373 0.00004 -0.00047 0.00082 0.00036 -0.02338 D63 3.12873 0.00005 -0.00085 0.00082 -0.00003 3.12869 D64 0.02373 -0.00004 0.00047 -0.00082 -0.00036 0.02338 D65 -3.12873 -0.00005 0.00085 -0.00082 0.00003 -3.12869 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.002025 0.001800 NO RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-5.079785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007801 0.034493 0.006186 2 6 0 -0.005300 0.031294 1.528892 3 6 0 1.284765 0.031294 1.880424 4 6 0 2.059410 0.034493 0.569483 5 6 0 1.922687 -1.405731 -0.082598 6 6 0 0.440831 -1.405731 -0.486390 7 6 0 -0.162607 -2.577087 0.262004 8 8 0 0.822884 -3.191560 1.032521 9 6 0 2.063036 -2.577087 0.868472 10 8 0 3.037708 -2.972956 1.440079 11 8 0 -1.292526 -2.972956 0.260128 12 1 0 0.258928 -1.506292 -1.558510 13 1 0 2.623345 -1.506292 -0.914227 14 8 0 1.186098 0.768311 -0.300416 15 1 0 3.065352 0.450102 0.561720 16 1 0 1.720767 -0.059008 2.867968 17 1 0 -0.882025 -0.059008 2.158730 18 1 0 -0.870745 0.450102 -0.510831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522712 0.000000 3 C 2.276731 1.337101 0.000000 4 C 2.142584 2.276731 1.522712 0.000000 5 C 2.410168 2.894663 2.515042 1.586867 0.000000 6 C 1.586867 2.515042 2.894663 2.410168 1.535885 7 C 2.628642 2.904033 3.393792 3.442711 2.416460 8 O 3.485803 3.364382 3.364382 3.485803 2.375341 9 C 3.442711 3.393792 2.904033 2.628642 1.515358 10 O 4.513970 4.277067 3.506028 3.280206 2.453164 11 O 3.280206 3.506028 4.277067 4.513970 3.593222 12 H 2.212111 3.459196 3.904200 3.184982 2.226325 13 H 3.184982 3.904200 3.459196 2.212111 1.092081 14 O 1.434534 2.304125 2.304125 1.434534 2.305746 15 H 3.150495 3.246494 2.254965 1.088443 2.272652 16 H 3.344621 2.186455 1.083280 2.325179 3.249657 17 H 2.325179 1.083280 2.186455 3.344621 3.834529 18 H 1.088443 2.254965 3.246494 3.150495 3.380941 6 7 8 9 10 6 C 0.000000 7 C 1.515358 0.000000 8 O 2.375341 1.393724 0.000000 9 C 2.416460 2.306793 1.393724 0.000000 10 O 3.593222 3.433160 2.262595 1.197260 0.000000 11 O 2.453164 1.197260 2.262595 3.433160 4.488118 12 H 1.092081 2.153732 3.141913 3.208060 4.343300 13 H 2.226325 3.208060 3.141913 2.153732 2.804559 14 O 2.305746 3.650617 4.193951 3.650617 4.522705 15 H 3.380941 4.435474 4.302560 3.203531 3.534063 16 H 3.834529 4.083977 3.740046 3.233551 3.502040 17 H 3.249657 3.233551 3.740046 4.083977 4.936785 18 H 2.272652 3.203531 4.302560 4.435474 5.549719 11 12 13 14 15 11 O 0.000000 12 H 2.804559 0.000000 13 H 4.343300 2.450626 0.000000 14 O 4.522705 2.759757 2.759757 0.000000 15 H 5.549719 4.024782 2.490235 2.091921 0.000000 16 H 4.936785 4.881118 4.149009 3.317979 2.717697 17 H 3.502040 4.149009 4.881118 3.317979 4.288521 18 H 3.534063 2.490235 4.024782 2.091921 4.079611 16 17 18 16 H 0.000000 17 H 2.697692 0.000000 18 H 4.288521 2.717697 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177912 1.405639 1.071292 2 6 0 1.285022 1.278064 0.668551 3 6 0 1.285022 1.278064 -0.668551 4 6 0 -0.177912 1.405639 -1.071292 5 6 0 -0.890970 0.020837 -0.767943 6 6 0 -0.890970 0.020837 0.767943 7 6 0 -0.112640 -1.220910 1.153397 8 8 0 0.317892 -1.874199 0.000000 9 6 0 -0.112640 -1.220910 -1.153397 10 8 0 0.148019 -1.640365 -2.244059 11 8 0 0.148019 -1.640365 2.244059 12 1 0 -1.882522 0.004205 1.225313 13 1 0 -1.882522 0.004205 -1.225313 14 8 0 -0.723262 2.188463 0.000000 15 1 0 -0.413687 1.842790 -2.039805 16 1 0 2.112537 1.117089 -1.348846 17 1 0 2.112537 1.117089 1.348846 18 1 0 -0.413687 1.842790 2.039805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4547299 1.1555681 0.8271440 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 726.2503546510 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.28D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000064 Ang= -0.01 deg. Initial guess 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') 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") 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) = -609.315637680 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000094137 0.000165003 -0.000077430 2 6 -0.000040181 -0.000011572 0.000060319 3 6 0.000004026 -0.000011572 0.000072365 4 6 0.000120405 0.000165003 -0.000018969 5 6 0.000089841 -0.000036335 -0.000094737 6 6 -0.000029360 -0.000036335 -0.000127218 7 6 0.000094314 -0.000161343 0.000121585 8 8 0.000039050 0.000184606 -0.000143308 9 6 -0.000142958 -0.000161343 0.000056930 10 8 -0.000092445 -0.000000208 0.000048253 11 8 0.000055186 -0.000000208 0.000088481 12 1 0.000001323 -0.000006778 0.000054998 13 1 -0.000029041 -0.000006778 0.000046724 14 8 -0.000007780 -0.000033496 0.000028553 15 1 -0.000021145 -0.000044329 -0.000040248 16 1 -0.000027325 0.000020007 -0.000035560 17 1 0.000041588 0.000020007 -0.000016782 18 1 0.000038640 -0.000044329 -0.000023957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184606 RMS 0.000078175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208858 RMS 0.000040889 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -5.72D-06 DEPred=-5.08D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-03 DXNew= 9.8344D-01 2.7151D-02 Trust test= 1.13D+00 RLast= 9.05D-03 DXMaxT set to 5.85D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00498 0.00676 0.00960 0.01245 0.01698 Eigenvalues --- 0.02081 0.02948 0.03159 0.03712 0.04162 Eigenvalues --- 0.04410 0.04635 0.05095 0.05433 0.06210 Eigenvalues --- 0.07212 0.07304 0.07607 0.07945 0.13195 Eigenvalues --- 0.13481 0.14157 0.15242 0.15723 0.16500 Eigenvalues --- 0.19871 0.23781 0.24347 0.24998 0.25035 Eigenvalues --- 0.26146 0.27645 0.29907 0.30864 0.31183 Eigenvalues --- 0.31907 0.31944 0.32037 0.32954 0.33467 Eigenvalues --- 0.33526 0.34762 0.34941 0.38266 0.50188 Eigenvalues --- 0.53464 0.98185 0.99727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.14731018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17879 -0.16086 -0.04513 0.02720 Iteration 1 RMS(Cart)= 0.00042179 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000273 ClnCor: largest displacement from symmetrization is 7.86D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87751 0.00006 0.00018 0.00009 0.00026 2.87777 R2 2.99874 0.00009 0.00007 0.00026 0.00033 2.99908 R3 2.71088 0.00003 0.00000 -0.00006 -0.00006 2.71081 R4 2.05686 -0.00004 -0.00031 0.00020 -0.00011 2.05675 R5 2.52676 0.00000 0.00008 -0.00002 0.00006 2.52682 R6 2.04710 -0.00004 -0.00020 0.00009 -0.00011 2.04700 R7 2.87751 0.00006 0.00018 0.00009 0.00026 2.87777 R8 2.04710 -0.00004 -0.00020 0.00009 -0.00011 2.04700 R9 2.99874 0.00009 0.00007 0.00026 0.00033 2.99908 R10 2.71088 0.00003 0.00000 -0.00006 -0.00006 2.71081 R11 2.05686 -0.00004 -0.00031 0.00020 -0.00011 2.05675 R12 2.90240 0.00002 0.00044 -0.00004 0.00040 2.90280 R13 2.86361 0.00008 0.00007 0.00026 0.00033 2.86394 R14 2.06373 -0.00005 -0.00030 0.00014 -0.00016 2.06357 R15 2.86361 0.00008 0.00007 0.00026 0.00033 2.86394 R16 2.06373 -0.00005 -0.00030 0.00014 -0.00016 2.06357 R17 2.63376 -0.00021 -0.00040 -0.00037 -0.00077 2.63299 R18 2.26249 -0.00006 0.00006 -0.00006 0.00000 2.26249 R19 2.63376 -0.00021 -0.00040 -0.00037 -0.00077 2.63299 R20 2.26249 -0.00006 0.00006 -0.00006 0.00000 2.26249 A1 1.88392 -0.00002 0.00006 -0.00024 -0.00018 1.88374 A2 1.78589 -0.00001 -0.00002 -0.00003 -0.00005 1.78584 A3 2.06816 0.00002 -0.00012 0.00038 0.00026 2.06841 A4 1.73415 -0.00001 0.00004 0.00002 0.00006 1.73421 A5 2.00783 -0.00001 -0.00003 -0.00018 -0.00021 2.00761 A6 1.94227 0.00002 0.00011 0.00002 0.00012 1.94239 A7 1.83847 0.00001 -0.00002 0.00003 0.00002 1.83849 A8 2.18984 0.00001 0.00020 0.00001 0.00021 2.19005 A9 2.24977 -0.00002 -0.00013 -0.00007 -0.00021 2.24956 A10 1.83847 0.00001 -0.00002 0.00003 0.00002 1.83849 A11 2.24977 -0.00002 -0.00013 -0.00007 -0.00021 2.24956 A12 2.18984 0.00001 0.00020 0.00001 0.00021 2.19005 A13 1.88392 -0.00002 0.00006 -0.00024 -0.00018 1.88374 A14 1.78589 -0.00001 -0.00002 -0.00003 -0.00005 1.78584 A15 2.06816 0.00002 -0.00012 0.00038 0.00026 2.06841 A16 1.73415 -0.00001 0.00004 0.00002 0.00006 1.73421 A17 2.00783 -0.00001 -0.00003 -0.00018 -0.00021 2.00761 A18 1.94227 0.00002 0.00011 0.00002 0.00012 1.94239 A19 1.76314 0.00000 -0.00006 0.00003 -0.00004 1.76310 A20 2.02158 0.00003 0.00010 -0.00012 -0.00002 2.02156 A21 1.91901 -0.00002 0.00009 -0.00008 0.00001 1.91902 A22 1.82799 -0.00005 -0.00013 -0.00013 -0.00025 1.82773 A23 2.00293 0.00001 0.00009 0.00004 0.00013 2.00306 A24 1.92553 0.00002 -0.00009 0.00023 0.00015 1.92567 A25 1.76314 0.00000 -0.00006 0.00003 -0.00004 1.76310 A26 2.02158 0.00003 0.00010 -0.00012 -0.00002 2.02156 A27 1.91901 -0.00002 0.00009 -0.00008 0.00001 1.91902 A28 1.82799 -0.00005 -0.00013 -0.00013 -0.00025 1.82773 A29 2.00293 0.00001 0.00009 0.00004 0.00013 2.00306 A30 1.92553 0.00002 -0.00009 0.00023 0.00015 1.92567 A31 1.90950 0.00000 -0.00002 0.00014 0.00013 1.90962 A32 2.25316 0.00007 -0.00003 0.00018 0.00015 2.25332 A33 2.12047 -0.00007 0.00004 -0.00032 -0.00029 2.12019 A34 1.94951 0.00009 0.00028 -0.00001 0.00029 1.94980 A35 1.90950 0.00000 -0.00002 0.00014 0.00013 1.90962 A36 2.25316 0.00007 -0.00003 0.00018 0.00015 2.25332 A37 2.12047 -0.00007 0.00004 -0.00032 -0.00029 2.12019 A38 1.68644 0.00002 0.00005 0.00017 0.00022 1.68665 D1 1.26909 0.00000 0.00006 0.00005 0.00011 1.26920 D2 -1.77205 0.00000 -0.00039 0.00035 -0.00004 -1.77209 D3 -0.54996 0.00001 0.00000 0.00012 0.00012 -0.54984 D4 2.69209 0.00002 -0.00045 0.00042 -0.00003 2.69206 D5 -2.69282 -0.00002 -0.00004 -0.00012 -0.00016 -2.69298 D6 0.54922 -0.00001 -0.00049 0.00019 -0.00031 0.54892 D7 -1.21718 0.00001 -0.00003 -0.00003 -0.00006 -1.21724 D8 0.74576 -0.00004 -0.00018 -0.00021 -0.00039 0.74537 D9 2.94294 0.00000 -0.00014 -0.00006 -0.00019 2.94275 D10 0.63818 -0.00001 -0.00001 -0.00012 -0.00014 0.63804 D11 2.60112 -0.00005 -0.00017 -0.00031 -0.00047 2.60065 D12 -1.48488 -0.00002 -0.00012 -0.00015 -0.00027 -1.48515 D13 2.71310 0.00000 0.00012 -0.00017 -0.00005 2.71305 D14 -1.60714 -0.00004 -0.00003 -0.00035 -0.00038 -1.60752 D15 0.59004 -0.00001 0.00001 -0.00019 -0.00018 0.58986 D16 0.86007 -0.00001 0.00003 -0.00012 -0.00009 0.85998 D17 -1.07425 0.00001 -0.00004 0.00014 0.00010 -1.07415 D18 3.08593 0.00002 -0.00007 0.00033 0.00026 3.08619 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.03645 0.00000 -0.00050 0.00031 -0.00019 -3.03663 D21 3.03645 0.00000 0.00050 -0.00031 0.00019 3.03663 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26909 0.00000 -0.00006 -0.00005 -0.00011 -1.26920 D24 0.54996 -0.00001 0.00000 -0.00012 -0.00012 0.54984 D25 2.69282 0.00002 0.00004 0.00012 0.00016 2.69298 D26 1.77205 0.00000 0.00039 -0.00035 0.00004 1.77209 D27 -2.69209 -0.00002 0.00045 -0.00042 0.00003 -2.69206 D28 -0.54922 0.00001 0.00049 -0.00019 0.00031 -0.54892 D29 1.21718 -0.00001 0.00003 0.00003 0.00006 1.21724 D30 -0.74576 0.00004 0.00018 0.00021 0.00039 -0.74537 D31 -2.94294 0.00000 0.00014 0.00006 0.00019 -2.94275 D32 -0.63818 0.00001 0.00001 0.00012 0.00014 -0.63804 D33 -2.60112 0.00005 0.00017 0.00031 0.00047 -2.60065 D34 1.48488 0.00002 0.00012 0.00015 0.00027 1.48515 D35 -2.71310 0.00000 -0.00012 0.00017 0.00005 -2.71305 D36 1.60714 0.00004 0.00003 0.00035 0.00038 1.60752 D37 -0.59004 0.00001 -0.00001 0.00019 0.00018 -0.58986 D38 -0.86007 0.00001 -0.00003 0.00012 0.00009 -0.85998 D39 1.07425 -0.00001 0.00004 -0.00014 -0.00010 1.07415 D40 -3.08593 -0.00002 0.00007 -0.00033 -0.00026 -3.08619 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.10619 -0.00001 -0.00003 0.00017 0.00013 -2.10605 D43 2.06308 -0.00001 0.00011 -0.00006 0.00005 2.06313 D44 2.10619 0.00001 0.00003 -0.00017 -0.00013 2.10605 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.11392 0.00000 0.00015 -0.00023 -0.00008 -2.11400 D47 -2.06308 0.00001 -0.00011 0.00006 -0.00005 -2.06313 D48 2.11392 0.00000 -0.00015 0.00023 0.00008 2.11400 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.91150 -0.00001 0.00051 0.00010 0.00061 1.91211 D51 -1.21858 0.00001 0.00098 0.00015 0.00113 -1.21745 D52 -0.01357 0.00000 0.00062 0.00020 0.00082 -0.01275 D53 3.13954 0.00002 0.00109 0.00025 0.00134 3.14088 D54 -2.17781 0.00001 0.00064 0.00010 0.00074 -2.17707 D55 0.97529 0.00002 0.00111 0.00015 0.00126 0.97655 D56 -1.91150 0.00001 -0.00051 -0.00010 -0.00061 -1.91211 D57 1.21858 -0.00001 -0.00098 -0.00015 -0.00113 1.21745 D58 0.01357 0.00000 -0.00062 -0.00020 -0.00082 0.01275 D59 -3.13954 -0.00002 -0.00109 -0.00025 -0.00134 -3.14088 D60 2.17781 -0.00001 -0.00064 -0.00010 -0.00074 2.17707 D61 -0.97529 -0.00002 -0.00111 -0.00015 -0.00126 -0.97655 D62 -0.02338 0.00000 0.00107 0.00035 0.00141 -0.02196 D63 3.12869 0.00002 0.00149 0.00039 0.00188 3.13057 D64 0.02338 0.00000 -0.00107 -0.00035 -0.00141 0.02196 D65 -3.12869 -0.00002 -0.00149 -0.00039 -0.00188 -3.13057 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002475 0.001800 NO RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-5.099070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007844 0.034685 0.006047 2 6 0 -0.005316 0.031083 1.528891 3 6 0 1.284779 0.031083 1.880431 4 6 0 2.059518 0.034685 0.569385 5 6 0 1.922864 -1.405671 -0.082849 6 6 0 0.440806 -1.405671 -0.486697 7 6 0 -0.162379 -2.577182 0.262016 8 8 0 0.823173 -3.191977 1.031460 9 6 0 2.062834 -2.577182 0.868367 10 8 0 3.036971 -2.972637 1.441165 11 8 0 -1.292441 -2.972637 0.261438 12 1 0 0.258778 -1.506205 -1.558710 13 1 0 2.623576 -1.506205 -0.914324 14 8 0 1.186068 0.768517 -0.300308 15 1 0 3.065454 0.450152 0.561512 16 1 0 1.720556 -0.059303 2.868005 17 1 0 -0.881861 -0.059303 2.158869 18 1 0 -0.870727 0.450152 -0.511063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522851 0.000000 3 C 2.276885 1.337134 0.000000 4 C 2.142740 2.276885 1.522851 0.000000 5 C 2.410428 2.894797 2.515131 1.587044 0.000000 6 C 1.587044 2.515131 2.894797 2.410428 1.536095 7 C 2.628926 2.903909 3.393609 3.442841 2.416528 8 O 3.486174 3.364810 3.364810 3.486174 2.375267 9 C 3.442841 3.393609 2.903909 2.628926 1.515534 10 O 4.513806 4.276159 3.505063 3.280153 2.453413 11 O 3.280153 3.505063 4.276159 4.513806 3.593342 12 H 2.212215 3.459232 3.904309 3.185247 2.226534 13 H 3.185247 3.904309 3.459232 2.212215 1.091996 14 O 1.434500 2.304165 2.304165 1.434500 2.305917 15 H 3.150606 3.246701 2.255209 1.088385 2.272618 16 H 3.344698 2.186328 1.083224 2.325379 3.249796 17 H 2.325379 1.083224 2.186328 3.344698 3.834644 18 H 1.088385 2.255209 3.246701 3.150606 3.381065 6 7 8 9 10 6 C 0.000000 7 C 1.515534 0.000000 8 O 2.375267 1.393316 0.000000 9 C 2.416528 2.306347 1.393316 0.000000 10 O 3.593342 3.432582 2.262049 1.197257 0.000000 11 O 2.453413 1.197257 2.262049 3.432582 4.487267 12 H 1.091996 2.153929 3.141552 3.208163 4.343735 13 H 2.226534 3.208163 3.141552 2.153929 2.805289 14 O 2.305917 3.650784 4.194140 3.650784 4.522699 15 H 3.381065 4.435466 4.302764 3.203773 3.534132 16 H 3.834644 4.083668 3.740567 3.233485 3.500905 17 H 3.249796 3.233485 3.740567 4.083668 4.935571 18 H 2.272618 3.203773 4.302764 4.435466 5.549485 11 12 13 14 15 11 O 0.000000 12 H 2.805289 0.000000 13 H 4.343735 2.451021 0.000000 14 O 4.522699 2.760037 2.760037 0.000000 15 H 5.549485 4.024936 2.490117 2.091933 0.000000 16 H 4.935571 4.881202 4.149094 3.318007 2.718125 17 H 3.500905 4.149094 4.881202 3.318007 4.288635 18 H 3.534132 2.490117 4.024936 2.091933 4.079699 16 17 18 16 H 0.000000 17 H 2.697304 0.000000 18 H 4.288635 2.718125 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177832 1.405850 1.071370 2 6 0 1.285170 1.277596 0.668567 3 6 0 1.285170 1.277596 -0.668567 4 6 0 -0.177832 1.405850 -1.071370 5 6 0 -0.891320 0.021062 -0.768047 6 6 0 -0.891320 0.021062 0.768047 7 6 0 -0.112990 -1.221002 1.153173 8 8 0 0.316347 -1.874601 0.000000 9 6 0 -0.112990 -1.221002 -1.153173 10 8 0 0.148913 -1.640203 -2.243633 11 8 0 0.148913 -1.640203 2.243633 12 1 0 -1.882739 0.004627 1.225511 13 1 0 -1.882739 0.004627 -1.225511 14 8 0 -0.722803 2.188769 0.000000 15 1 0 -0.413644 1.842913 -2.039849 16 1 0 2.112737 1.116378 -1.348652 17 1 0 2.112737 1.116378 1.348652 18 1 0 -0.413644 1.842913 2.039849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4549558 1.1554934 0.8272082 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 726.2567482252 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.28D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000074 Ang= 0.01 deg. Initial guess 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') 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") 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) = -609.315638072 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000017405 0.000036334 0.000007221 2 6 0.000028035 0.000015151 -0.000007181 3 6 -0.000020516 0.000015151 -0.000020411 4 6 0.000011336 0.000036334 0.000015053 5 6 -0.000035177 -0.000027545 -0.000019620 6 6 0.000040268 -0.000027545 0.000000939 7 6 -0.000033016 -0.000030743 0.000032063 8 8 0.000006029 0.000050306 -0.000022126 9 6 0.000012186 -0.000030743 0.000044380 10 8 0.000000877 0.000009218 0.000019742 11 8 -0.000010771 0.000009218 0.000016567 12 1 0.000000491 -0.000018455 0.000002280 13 1 -0.000001580 -0.000018455 0.000001716 14 8 0.000000148 -0.000023943 -0.000000543 15 1 0.000000588 -0.000008284 -0.000026389 16 1 0.000005696 0.000011142 -0.000009540 17 1 -0.000000069 0.000011142 -0.000011111 18 1 0.000012880 -0.000008284 -0.000023039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050306 RMS 0.000020937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035542 RMS 0.000007821 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -3.92D-07 DEPred=-5.10D-07 R= 7.68D-01 Trust test= 7.68D-01 RLast= 5.35D-03 DXMaxT set to 5.85D-01 ITU= 0 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00498 0.00659 0.00960 0.01259 0.01698 Eigenvalues --- 0.02081 0.02912 0.03159 0.03665 0.04136 Eigenvalues --- 0.04410 0.04635 0.05094 0.05431 0.06188 Eigenvalues --- 0.07212 0.07311 0.07606 0.07734 0.13069 Eigenvalues --- 0.13483 0.14182 0.15487 0.15724 0.16499 Eigenvalues --- 0.20460 0.22762 0.23781 0.24998 0.25267 Eigenvalues --- 0.25663 0.27645 0.29906 0.30886 0.31194 Eigenvalues --- 0.31907 0.31944 0.32047 0.32965 0.33385 Eigenvalues --- 0.33467 0.34764 0.35774 0.39206 0.50188 Eigenvalues --- 0.53483 0.97896 0.99727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.71179703D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05411 -0.05195 -0.00442 0.00134 0.00091 Iteration 1 RMS(Cart)= 0.00010293 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 8.52D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87777 0.00000 0.00003 -0.00002 0.00000 2.87777 R2 2.99908 0.00003 0.00001 0.00011 0.00012 2.99920 R3 2.71081 -0.00001 0.00001 -0.00004 -0.00004 2.71077 R4 2.05675 0.00000 -0.00002 -0.00001 -0.00002 2.05673 R5 2.52682 -0.00001 0.00000 -0.00002 -0.00002 2.52680 R6 2.04700 0.00000 -0.00001 0.00001 -0.00001 2.04699 R7 2.87777 0.00000 0.00003 -0.00002 0.00000 2.87777 R8 2.04700 0.00000 -0.00001 0.00001 -0.00001 2.04699 R9 2.99908 0.00003 0.00001 0.00011 0.00012 2.99920 R10 2.71081 -0.00001 0.00001 -0.00004 -0.00004 2.71077 R11 2.05675 0.00000 -0.00002 -0.00001 -0.00002 2.05673 R12 2.90280 -0.00001 0.00003 -0.00007 -0.00004 2.90276 R13 2.86394 0.00001 0.00002 0.00002 0.00005 2.86399 R14 2.06357 0.00000 -0.00002 0.00001 -0.00001 2.06357 R15 2.86394 0.00001 0.00002 0.00002 0.00005 2.86399 R16 2.06357 0.00000 -0.00002 0.00001 -0.00001 2.06357 R17 2.63299 -0.00001 -0.00004 -0.00002 -0.00006 2.63293 R18 2.26249 0.00000 0.00000 0.00001 0.00001 2.26249 R19 2.63299 -0.00001 -0.00004 -0.00002 -0.00006 2.63293 R20 2.26249 0.00000 0.00000 0.00001 0.00001 2.26249 A1 1.88374 -0.00001 -0.00001 -0.00005 -0.00006 1.88368 A2 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A3 2.06841 0.00001 0.00002 0.00012 0.00013 2.06855 A4 1.73421 0.00000 0.00001 -0.00001 0.00000 1.73421 A5 2.00761 0.00000 -0.00001 -0.00004 -0.00006 2.00756 A6 1.94239 0.00000 0.00000 -0.00003 -0.00003 1.94236 A7 1.83849 0.00000 0.00000 0.00001 0.00001 1.83850 A8 2.19005 0.00000 0.00001 -0.00003 -0.00002 2.19003 A9 2.24956 0.00000 -0.00001 0.00000 -0.00001 2.24956 A10 1.83849 0.00000 0.00000 0.00001 0.00001 1.83850 A11 2.24956 0.00000 -0.00001 0.00000 -0.00001 2.24956 A12 2.19005 0.00000 0.00001 -0.00003 -0.00002 2.19003 A13 1.88374 -0.00001 -0.00001 -0.00005 -0.00006 1.88368 A14 1.78584 0.00000 0.00000 0.00000 0.00000 1.78584 A15 2.06841 0.00001 0.00002 0.00012 0.00013 2.06855 A16 1.73421 0.00000 0.00001 -0.00001 0.00000 1.73421 A17 2.00761 0.00000 -0.00001 -0.00004 -0.00006 2.00756 A18 1.94239 0.00000 0.00000 -0.00003 -0.00003 1.94236 A19 1.76310 0.00000 0.00000 0.00001 0.00000 1.76311 A20 2.02156 -0.00001 0.00001 -0.00006 -0.00005 2.02151 A21 1.91902 0.00000 0.00001 0.00001 0.00002 1.91904 A22 1.82773 0.00001 -0.00001 0.00004 0.00003 1.82776 A23 2.00306 0.00000 0.00000 -0.00001 -0.00001 2.00305 A24 1.92567 0.00000 0.00000 0.00001 0.00001 1.92568 A25 1.76310 0.00000 0.00000 0.00001 0.00000 1.76311 A26 2.02156 -0.00001 0.00001 -0.00006 -0.00005 2.02151 A27 1.91902 0.00000 0.00001 0.00001 0.00002 1.91904 A28 1.82773 0.00001 -0.00001 0.00004 0.00003 1.82776 A29 2.00306 0.00000 0.00000 -0.00001 -0.00001 2.00305 A30 1.92567 0.00000 0.00000 0.00001 0.00001 1.92568 A31 1.90962 -0.00003 0.00000 -0.00011 -0.00010 1.90952 A32 2.25332 0.00001 0.00002 0.00001 0.00003 2.25335 A33 2.12019 0.00002 -0.00002 0.00009 0.00007 2.12026 A34 1.94980 0.00004 0.00002 0.00014 0.00016 1.94996 A35 1.90962 -0.00003 0.00000 -0.00011 -0.00010 1.90952 A36 2.25332 0.00001 0.00002 0.00001 0.00003 2.25335 A37 2.12019 0.00002 -0.00002 0.00009 0.00007 2.12026 A38 1.68665 0.00001 0.00000 0.00004 0.00005 1.68670 D1 1.26920 0.00000 0.00001 0.00001 0.00002 1.26921 D2 -1.77209 0.00000 0.00001 0.00024 0.00025 -1.77184 D3 -0.54984 0.00000 0.00001 0.00003 0.00004 -0.54980 D4 2.69206 0.00000 0.00000 0.00027 0.00027 2.69233 D5 -2.69298 0.00000 -0.00001 0.00001 0.00000 -2.69298 D6 0.54892 0.00000 -0.00001 0.00024 0.00023 0.54915 D7 -1.21724 0.00000 -0.00001 -0.00001 -0.00001 -1.21725 D8 0.74537 0.00000 -0.00002 0.00002 0.00000 0.74537 D9 2.94275 0.00000 -0.00001 -0.00001 -0.00001 2.94274 D10 0.63804 0.00000 0.00000 -0.00002 -0.00003 0.63801 D11 2.60065 0.00000 -0.00002 0.00000 -0.00002 2.60063 D12 -1.48515 0.00000 0.00000 -0.00002 -0.00003 -1.48518 D13 2.71305 -0.00001 0.00000 -0.00009 -0.00009 2.71296 D14 -1.60752 0.00000 -0.00002 -0.00006 -0.00008 -1.60761 D15 0.58986 0.00000 0.00000 -0.00009 -0.00009 0.58977 D16 0.85998 0.00000 -0.00001 -0.00004 -0.00004 0.85993 D17 -1.07415 0.00000 0.00000 0.00002 0.00002 -1.07413 D18 3.08619 0.00001 0.00001 0.00009 0.00010 3.08629 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.03663 0.00000 -0.00001 0.00025 0.00024 -3.03639 D21 3.03663 0.00000 0.00001 -0.00025 -0.00024 3.03639 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26920 0.00000 -0.00001 -0.00001 -0.00002 -1.26921 D24 0.54984 0.00000 -0.00001 -0.00003 -0.00004 0.54980 D25 2.69298 0.00000 0.00001 -0.00001 0.00000 2.69298 D26 1.77209 0.00000 -0.00001 -0.00024 -0.00025 1.77184 D27 -2.69206 0.00000 0.00000 -0.00027 -0.00027 -2.69233 D28 -0.54892 0.00000 0.00001 -0.00024 -0.00023 -0.54915 D29 1.21724 0.00000 0.00001 0.00001 0.00001 1.21725 D30 -0.74537 0.00000 0.00002 -0.00002 0.00000 -0.74537 D31 -2.94275 0.00000 0.00001 0.00001 0.00001 -2.94274 D32 -0.63804 0.00000 0.00000 0.00002 0.00003 -0.63801 D33 -2.60065 0.00000 0.00002 0.00000 0.00002 -2.60063 D34 1.48515 0.00000 0.00000 0.00002 0.00003 1.48518 D35 -2.71305 0.00001 0.00000 0.00009 0.00009 -2.71296 D36 1.60752 0.00000 0.00002 0.00006 0.00008 1.60761 D37 -0.58986 0.00000 0.00000 0.00009 0.00009 -0.58977 D38 -0.85998 0.00000 0.00001 0.00004 0.00004 -0.85993 D39 1.07415 0.00000 0.00000 -0.00002 -0.00002 1.07413 D40 -3.08619 -0.00001 -0.00001 -0.00009 -0.00010 -3.08629 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.10605 0.00001 0.00000 0.00005 0.00004 -2.10601 D43 2.06313 0.00000 0.00001 0.00001 0.00002 2.06315 D44 2.10605 -0.00001 0.00000 -0.00005 -0.00004 2.10601 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.11400 0.00000 0.00001 -0.00004 -0.00003 -2.11402 D47 -2.06313 0.00000 -0.00001 -0.00001 -0.00002 -2.06315 D48 2.11400 0.00000 -0.00001 0.00004 0.00003 2.11402 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.91211 0.00000 0.00008 0.00003 0.00011 1.91222 D51 -1.21745 0.00000 0.00013 0.00006 0.00019 -1.21726 D52 -0.01275 0.00000 0.00009 0.00002 0.00012 -0.01263 D53 3.14088 0.00000 0.00014 0.00006 0.00019 3.14107 D54 -2.17707 0.00000 0.00010 0.00000 0.00010 -2.17697 D55 0.97655 0.00000 0.00015 0.00003 0.00018 0.97673 D56 -1.91211 0.00000 -0.00008 -0.00003 -0.00011 -1.91222 D57 1.21745 0.00000 -0.00013 -0.00006 -0.00019 1.21726 D58 0.01275 0.00000 -0.00009 -0.00002 -0.00012 0.01263 D59 -3.14088 0.00000 -0.00014 -0.00006 -0.00019 -3.14107 D60 2.17707 0.00000 -0.00010 0.00000 -0.00010 2.17697 D61 -0.97655 0.00000 -0.00015 -0.00003 -0.00018 -0.97673 D62 -0.02196 0.00000 0.00016 0.00004 0.00020 -0.02177 D63 3.13057 0.00000 0.00020 0.00007 0.00027 3.13084 D64 0.02196 0.00000 -0.00016 -0.00004 -0.00020 0.02177 D65 -3.13057 0.00000 -0.00020 -0.00007 -0.00027 -3.13084 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.359759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 -DE/DX = 0.0 ! ! R2 R(1,6) 1.587 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4345 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3371 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5229 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.587 -DE/DX = 0.0 ! ! R10 R(4,14) 1.4345 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0884 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,9) 1.5155 -DE/DX = 0.0 ! ! R14 R(5,13) 1.092 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5155 -DE/DX = 0.0 ! ! R16 R(6,12) 1.092 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3933 -DE/DX = 0.0 ! ! R18 R(7,11) 1.1973 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3933 -DE/DX = 0.0 ! ! R20 R(9,10) 1.1973 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.9304 -DE/DX = 0.0 ! ! A2 A(2,1,14) 102.321 -DE/DX = 0.0 ! ! A3 A(2,1,18) 118.5114 -DE/DX = 0.0 ! ! A4 A(6,1,14) 99.3629 -DE/DX = 0.0 ! ! A5 A(6,1,18) 115.0277 -DE/DX = 0.0 ! ! A6 A(14,1,18) 111.2907 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.3376 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.4807 -DE/DX = 0.0 ! ! A9 A(3,2,17) 128.8905 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.3376 -DE/DX = 0.0 ! ! A11 A(2,3,16) 128.8905 -DE/DX = 0.0 ! ! A12 A(4,3,16) 125.4807 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.9304 -DE/DX = 0.0 ! ! A14 A(3,4,14) 102.321 -DE/DX = 0.0 ! ! A15 A(3,4,15) 118.5114 -DE/DX = 0.0 ! ! A16 A(5,4,14) 99.3629 -DE/DX = 0.0 ! ! A17 A(5,4,15) 115.0277 -DE/DX = 0.0 ! ! A18 A(14,4,15) 111.2907 -DE/DX = 0.0 ! ! A19 A(4,5,6) 101.0184 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.8271 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.9518 -DE/DX = 0.0 ! ! A22 A(6,5,9) 104.7214 -DE/DX = 0.0 ! ! A23 A(6,5,13) 114.7667 -DE/DX = 0.0 ! ! A24 A(9,5,13) 110.333 -DE/DX = 0.0 ! ! A25 A(1,6,5) 101.0184 -DE/DX = 0.0 ! ! A26 A(1,6,7) 115.8271 -DE/DX = 0.0 ! ! A27 A(1,6,12) 109.9518 -DE/DX = 0.0 ! ! A28 A(5,6,7) 104.7214 -DE/DX = 0.0 ! ! A29 A(5,6,12) 114.7667 -DE/DX = 0.0 ! ! A30 A(7,6,12) 110.333 -DE/DX = 0.0 ! ! A31 A(6,7,8) 109.4133 -DE/DX = 0.0 ! ! A32 A(6,7,11) 129.1054 -DE/DX = 0.0 ! ! A33 A(8,7,11) 121.4777 -DE/DX = 0.0 ! ! A34 A(7,8,9) 111.7154 -DE/DX = 0.0 ! ! A35 A(5,9,8) 109.4133 -DE/DX = 0.0 ! ! A36 A(5,9,10) 129.1054 -DE/DX = 0.0 ! ! A37 A(8,9,10) 121.4777 -DE/DX = 0.0 ! ! A38 A(1,14,4) 96.6382 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 72.7196 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -101.5333 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -31.5036 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 154.2435 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -154.2965 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) 31.4506 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -69.7428 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 42.7063 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) 168.6073 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) 36.557 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) 149.0061 -DE/DX = 0.0 ! ! D12 D(14,1,6,12) -85.0929 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 155.4465 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) -92.1044 -DE/DX = 0.0 ! ! D15 D(18,1,6,12) 33.7966 -DE/DX = 0.0 ! ! D16 D(2,1,14,4) 49.273 -DE/DX = 0.0 ! ! D17 D(6,1,14,4) -61.5443 -DE/DX = 0.0 ! ! D18 D(18,1,14,4) 176.8258 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -173.9864 -DE/DX = 0.0 ! ! D21 D(17,2,3,4) 173.9864 -DE/DX = 0.0 ! ! D22 D(17,2,3,16) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -72.7196 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) 31.5036 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) 154.2965 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) 101.5333 -DE/DX = 0.0 ! ! D27 D(16,3,4,14) -154.2435 -DE/DX = 0.0 ! ! D28 D(16,3,4,15) -31.4506 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 69.7428 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -42.7063 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -168.6073 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) -36.557 -DE/DX = 0.0 ! ! D33 D(14,4,5,9) -149.0061 -DE/DX = 0.0 ! ! D34 D(14,4,5,13) 85.0929 -DE/DX = 0.0 ! ! D35 D(15,4,5,6) -155.4465 -DE/DX = 0.0 ! ! D36 D(15,4,5,9) 92.1044 -DE/DX = 0.0 ! ! D37 D(15,4,5,13) -33.7966 -DE/DX = 0.0 ! ! D38 D(3,4,14,1) -49.273 -DE/DX = 0.0 ! ! D39 D(5,4,14,1) 61.5443 -DE/DX = 0.0 ! ! D40 D(15,4,14,1) -176.8258 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -120.668 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) 118.2087 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 120.668 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D46 D(9,5,6,12) -121.1232 -DE/DX = 0.0 ! ! D47 D(13,5,6,1) -118.2087 -DE/DX = 0.0 ! ! D48 D(13,5,6,7) 121.1232 -DE/DX = 0.0 ! ! D49 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D50 D(4,5,9,8) 109.5559 -DE/DX = 0.0 ! ! D51 D(4,5,9,10) -69.7549 -DE/DX = 0.0 ! ! D52 D(6,5,9,8) -0.7302 -DE/DX = 0.0 ! ! D53 D(6,5,9,10) 179.959 -DE/DX = 0.0 ! ! D54 D(13,5,9,8) -124.7369 -DE/DX = 0.0 ! ! D55 D(13,5,9,10) 55.9523 -DE/DX = 0.0 ! ! D56 D(1,6,7,8) -109.5559 -DE/DX = 0.0 ! ! D57 D(1,6,7,11) 69.7549 -DE/DX = 0.0 ! ! D58 D(5,6,7,8) 0.7302 -DE/DX = 0.0 ! ! D59 D(5,6,7,11) -179.959 -DE/DX = 0.0 ! ! D60 D(12,6,7,8) 124.7369 -DE/DX = 0.0 ! ! D61 D(12,6,7,11) -55.9523 -DE/DX = 0.0 ! ! D62 D(6,7,8,9) -1.2585 -DE/DX = 0.0 ! ! D63 D(11,7,8,9) 179.3686 -DE/DX = 0.0 ! ! D64 D(7,8,9,5) 1.2585 -DE/DX = 0.0 ! ! D65 D(7,8,9,10) -179.3686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007844 0.034685 0.006047 2 6 0 -0.005316 0.031083 1.528891 3 6 0 1.284779 0.031083 1.880431 4 6 0 2.059518 0.034685 0.569385 5 6 0 1.922864 -1.405671 -0.082849 6 6 0 0.440806 -1.405671 -0.486697 7 6 0 -0.162379 -2.577182 0.262016 8 8 0 0.823173 -3.191977 1.031460 9 6 0 2.062834 -2.577182 0.868367 10 8 0 3.036971 -2.972637 1.441165 11 8 0 -1.292441 -2.972637 0.261438 12 1 0 0.258778 -1.506205 -1.558710 13 1 0 2.623576 -1.506205 -0.914324 14 8 0 1.186068 0.768517 -0.300308 15 1 0 3.065454 0.450152 0.561512 16 1 0 1.720556 -0.059303 2.868005 17 1 0 -0.881861 -0.059303 2.158869 18 1 0 -0.870727 0.450152 -0.511063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522851 0.000000 3 C 2.276885 1.337134 0.000000 4 C 2.142740 2.276885 1.522851 0.000000 5 C 2.410428 2.894797 2.515131 1.587044 0.000000 6 C 1.587044 2.515131 2.894797 2.410428 1.536095 7 C 2.628926 2.903909 3.393609 3.442841 2.416528 8 O 3.486174 3.364810 3.364810 3.486174 2.375267 9 C 3.442841 3.393609 2.903909 2.628926 1.515534 10 O 4.513806 4.276159 3.505063 3.280153 2.453413 11 O 3.280153 3.505063 4.276159 4.513806 3.593342 12 H 2.212215 3.459232 3.904309 3.185247 2.226534 13 H 3.185247 3.904309 3.459232 2.212215 1.091996 14 O 1.434500 2.304165 2.304165 1.434500 2.305917 15 H 3.150606 3.246701 2.255209 1.088385 2.272618 16 H 3.344698 2.186328 1.083224 2.325379 3.249796 17 H 2.325379 1.083224 2.186328 3.344698 3.834644 18 H 1.088385 2.255209 3.246701 3.150606 3.381065 6 7 8 9 10 6 C 0.000000 7 C 1.515534 0.000000 8 O 2.375267 1.393316 0.000000 9 C 2.416528 2.306347 1.393316 0.000000 10 O 3.593342 3.432582 2.262049 1.197257 0.000000 11 O 2.453413 1.197257 2.262049 3.432582 4.487267 12 H 1.091996 2.153929 3.141552 3.208163 4.343735 13 H 2.226534 3.208163 3.141552 2.153929 2.805289 14 O 2.305917 3.650784 4.194140 3.650784 4.522699 15 H 3.381065 4.435466 4.302764 3.203773 3.534132 16 H 3.834644 4.083668 3.740567 3.233485 3.500905 17 H 3.249796 3.233485 3.740567 4.083668 4.935571 18 H 2.272618 3.203773 4.302764 4.435466 5.549485 11 12 13 14 15 11 O 0.000000 12 H 2.805289 0.000000 13 H 4.343735 2.451021 0.000000 14 O 4.522699 2.760037 2.760037 0.000000 15 H 5.549485 4.024936 2.490117 2.091933 0.000000 16 H 4.935571 4.881202 4.149094 3.318007 2.718125 17 H 3.500905 4.149094 4.881202 3.318007 4.288635 18 H 3.534132 2.490117 4.024936 2.091933 4.079699 16 17 18 16 H 0.000000 17 H 2.697304 0.000000 18 H 4.288635 2.718125 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177832 1.405850 1.071370 2 6 0 1.285170 1.277596 0.668567 3 6 0 1.285170 1.277596 -0.668567 4 6 0 -0.177832 1.405850 -1.071370 5 6 0 -0.891320 0.021062 -0.768047 6 6 0 -0.891320 0.021062 0.768047 7 6 0 -0.112990 -1.221002 1.153173 8 8 0 0.316347 -1.874601 0.000000 9 6 0 -0.112990 -1.221002 -1.153173 10 8 0 0.148913 -1.640203 -2.243633 11 8 0 0.148913 -1.640203 2.243633 12 1 0 -1.882739 0.004627 1.225511 13 1 0 -1.882739 0.004627 -1.225511 14 8 0 -0.722803 2.188769 0.000000 15 1 0 -0.413644 1.842913 -2.039849 16 1 0 2.112737 1.116378 -1.348652 17 1 0 2.112737 1.116378 1.348652 18 1 0 -0.413644 1.842913 2.039849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4549558 1.1554934 0.8272082 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22458 -19.17850 -19.16694 -19.16693 -10.34358 Alpha occ. eigenvalues -- -10.34356 -10.27745 -10.27743 -10.23755 -10.23734 Alpha occ. eigenvalues -- -10.21753 -10.21667 -1.14340 -1.08456 -1.07963 Alpha occ. eigenvalues -- -1.04027 -0.85159 -0.80431 -0.77828 -0.69315 Alpha occ. eigenvalues -- -0.63633 -0.63057 -0.58496 -0.57869 -0.56607 Alpha occ. eigenvalues -- -0.52087 -0.48853 -0.47767 -0.46465 -0.45679 Alpha occ. eigenvalues -- -0.43937 -0.43117 -0.42366 -0.42211 -0.40339 Alpha occ. eigenvalues -- -0.40109 -0.37176 -0.35407 -0.33529 -0.31384 Alpha occ. eigenvalues -- -0.29134 -0.28626 -0.27674 Alpha virt. eigenvalues -- -0.03968 -0.02033 -0.01265 0.07093 0.09600 Alpha virt. eigenvalues -- 0.11029 0.11459 0.13341 0.13472 0.14359 Alpha virt. eigenvalues -- 0.15157 0.16399 0.19232 0.20863 0.21801 Alpha virt. eigenvalues -- 0.24439 0.24606 0.27948 0.30650 0.32256 Alpha virt. eigenvalues -- 0.32722 0.38740 0.40949 0.43117 0.48327 Alpha virt. eigenvalues -- 0.49203 0.51875 0.52242 0.56372 0.56715 Alpha virt. eigenvalues -- 0.56925 0.57421 0.59318 0.61659 0.62371 Alpha virt. eigenvalues -- 0.62825 0.64923 0.65287 0.67670 0.69271 Alpha virt. eigenvalues -- 0.70742 0.74847 0.75848 0.76061 0.78741 Alpha virt. eigenvalues -- 0.80511 0.81879 0.82448 0.83970 0.85535 Alpha virt. eigenvalues -- 0.89973 0.90194 0.90579 0.90909 0.94307 Alpha virt. eigenvalues -- 0.95217 0.96921 0.99168 1.01639 1.03075 Alpha virt. eigenvalues -- 1.03166 1.07380 1.09178 1.13303 1.17129 Alpha virt. eigenvalues -- 1.17992 1.21912 1.28758 1.30547 1.31704 Alpha virt. eigenvalues -- 1.36810 1.39176 1.39677 1.44347 1.48172 Alpha virt. eigenvalues -- 1.50586 1.53246 1.56345 1.59936 1.61636 Alpha virt. eigenvalues -- 1.62490 1.66819 1.67829 1.70619 1.74121 Alpha virt. eigenvalues -- 1.74251 1.75481 1.76659 1.78557 1.79887 Alpha virt. eigenvalues -- 1.80909 1.81915 1.83807 1.88977 1.90721 Alpha virt. eigenvalues -- 1.91789 1.93773 1.94740 1.95973 1.99093 Alpha virt. eigenvalues -- 2.00572 2.04199 2.06284 2.11146 2.13073 Alpha virt. eigenvalues -- 2.18758 2.21750 2.23518 2.23947 2.26140 Alpha virt. eigenvalues -- 2.32285 2.37510 2.38258 2.42586 2.47355 Alpha virt. eigenvalues -- 2.48202 2.49156 2.50478 2.50584 2.55393 Alpha virt. eigenvalues -- 2.58454 2.64210 2.67225 2.68534 2.69858 Alpha virt. eigenvalues -- 2.70530 2.75250 2.78303 2.80928 2.81759 Alpha virt. eigenvalues -- 2.85097 2.88802 2.97278 2.97722 3.03312 Alpha virt. eigenvalues -- 3.12878 3.20895 3.94672 4.02082 4.03045 Alpha virt. eigenvalues -- 4.13297 4.28497 4.36648 4.41423 4.47992 Alpha virt. eigenvalues -- 4.55749 4.67366 4.78324 4.96679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856868 0.364891 -0.054655 -0.055435 -0.056179 0.305027 2 C 0.364891 4.990134 0.656732 -0.054655 -0.036851 -0.039201 3 C -0.054655 0.656732 4.990134 0.364891 -0.039201 -0.036851 4 C -0.055435 -0.054655 0.364891 4.856868 0.305027 -0.056179 5 C -0.056179 -0.036851 -0.039201 0.305027 5.495902 0.269394 6 C 0.305027 -0.039201 -0.036851 -0.056179 0.269394 5.495902 7 C -0.023156 0.000788 0.002038 0.000970 -0.041727 0.273813 8 O -0.000879 0.000117 0.000117 -0.000879 -0.090149 -0.090149 9 C 0.000970 0.002038 0.000788 -0.023156 0.273813 -0.041727 10 O -0.000008 -0.000054 -0.000782 0.000801 -0.072694 0.002979 11 O 0.000801 -0.000782 -0.000054 -0.000008 0.002979 -0.072694 12 H -0.019498 0.003666 0.001053 0.001257 -0.023438 0.352358 13 H 0.001257 0.001053 0.003666 -0.019498 0.352358 -0.023438 14 O 0.240251 -0.055768 -0.055768 0.240251 -0.064722 -0.064722 15 H 0.006960 0.004961 -0.039112 0.381492 -0.039837 0.004530 16 H 0.005928 -0.039238 0.363946 -0.038224 0.002436 0.000041 17 H -0.038224 0.363946 -0.039238 0.005928 0.000041 0.002436 18 H 0.381492 -0.039112 0.004961 0.006960 0.004530 -0.039837 7 8 9 10 11 12 1 C -0.023156 -0.000879 0.000970 -0.000008 0.000801 -0.019498 2 C 0.000788 0.000117 0.002038 -0.000054 -0.000782 0.003666 3 C 0.002038 0.000117 0.000788 -0.000782 -0.000054 0.001053 4 C 0.000970 -0.000879 -0.023156 0.000801 -0.000008 0.001257 5 C -0.041727 -0.090149 0.273813 -0.072694 0.002979 -0.023438 6 C 0.273813 -0.090149 -0.041727 0.002979 -0.072694 0.352358 7 C 4.365896 0.205952 -0.007298 0.000145 0.612942 -0.025141 8 O 0.205952 8.342217 0.205952 -0.065807 -0.065807 0.001902 9 C -0.007298 0.205952 4.365896 0.612942 0.000145 0.002829 10 O 0.000145 -0.065807 0.612942 7.950212 -0.000029 -0.000034 11 O 0.612942 -0.065807 0.000145 -0.000029 7.950212 -0.000575 12 H -0.025141 0.001902 0.002829 -0.000034 -0.000575 0.514679 13 H 0.002829 0.001902 -0.025141 -0.000575 -0.000034 -0.003887 14 O 0.002720 -0.000083 0.002720 -0.000001 -0.000001 0.000303 15 H -0.000081 -0.000052 0.000467 0.000464 0.000001 -0.000077 16 H -0.000167 0.000019 0.001029 0.000008 0.000000 0.000015 17 H 0.001029 0.000019 -0.000167 0.000000 0.000008 -0.000118 18 H 0.000467 -0.000052 -0.000081 0.000001 0.000464 -0.004121 13 14 15 16 17 18 1 C 0.001257 0.240251 0.006960 0.005928 -0.038224 0.381492 2 C 0.001053 -0.055768 0.004961 -0.039238 0.363946 -0.039112 3 C 0.003666 -0.055768 -0.039112 0.363946 -0.039238 0.004961 4 C -0.019498 0.240251 0.381492 -0.038224 0.005928 0.006960 5 C 0.352358 -0.064722 -0.039837 0.002436 0.000041 0.004530 6 C -0.023438 -0.064722 0.004530 0.000041 0.002436 -0.039837 7 C 0.002829 0.002720 -0.000081 -0.000167 0.001029 0.000467 8 O 0.001902 -0.000083 -0.000052 0.000019 0.000019 -0.000052 9 C -0.025141 0.002720 0.000467 0.001029 -0.000167 -0.000081 10 O -0.000575 -0.000001 0.000464 0.000008 0.000000 0.000001 11 O -0.000034 -0.000001 0.000001 0.000000 0.000008 0.000464 12 H -0.003887 0.000303 -0.000077 0.000015 -0.000118 -0.004121 13 H 0.514679 0.000303 -0.004121 -0.000118 0.000015 -0.000077 14 O 0.000303 8.265037 -0.029342 0.002637 0.002637 -0.029342 15 H -0.004121 -0.029342 0.550947 -0.000833 -0.000112 -0.000201 16 H -0.000118 0.002637 -0.000833 0.537414 -0.003078 -0.000112 17 H 0.000015 0.002637 -0.000112 -0.003078 0.537414 -0.000833 18 H -0.000077 -0.029342 -0.000201 -0.000112 -0.000833 0.550947 Mulliken charges: 1 1 C 0.083590 2 C -0.122667 3 C -0.122667 4 C 0.083590 5 C -0.241683 6 C -0.241683 7 C 0.627983 8 O -0.444342 9 C 0.627983 10 O -0.427568 11 O -0.427568 12 H 0.198827 13 H 0.198827 14 O -0.457109 15 H 0.163946 16 H 0.168297 17 H 0.168297 18 H 0.163946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247536 2 C 0.045630 3 C 0.045630 4 C 0.247536 5 C -0.042856 6 C -0.042856 7 C 0.627983 8 O -0.444342 9 C 0.627983 10 O -0.427568 11 O -0.427568 14 O -0.457109 Electronic spatial extent (au): = 1475.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9956 Y= 2.8705 Z= 0.0000 Tot= 3.0383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0743 YY= -77.6578 ZZ= -71.8731 XY= 4.9836 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1275 YY= -7.4561 ZZ= -1.6714 XY= 4.9836 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7239 YYY= -11.2106 ZZZ= 0.0000 XYY= -2.5329 XXY= -4.6613 XXZ= 0.0000 XZZ= -3.7655 YZZ= 29.7289 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.1025 YYYY= -916.6764 ZZZZ= -720.8115 XXXY= -1.5764 XXXZ= 0.0000 YYYX= 5.8094 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.8311 XXZZ= -142.3900 YYZZ= -269.6187 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5879 N-N= 7.262567482252D+02 E-N=-2.875641912927D+03 KE= 6.040233669343D+02 Symmetry A' KE= 3.740466819779D+02 Symmetry A" KE= 2.299766849564D+02 B after Tr= -0.001396 0.006540 0.005121 Rot= 0.999999 -0.001068 0.000000 -0.000291 Ang= -0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 C,5,B8,6,A7,1,D6,0 O,9,B9,5,A8,6,D7,0 O,7,B10,6,A9,1,D8,0 H,6,B11,1,A10,2,D9,0 H,5,B12,6,A11,1,D10,0 O,1,B13,2,A12,3,D11,0 H,4,B14,5,A13,6,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.52285088 B2=1.33713373 B3=1.52285088 B4=1.58704393 B5=1.58704393 B6=1.51553352 B7=1.39331645 B8=1.51553352 B9=1.19725729 B10=1.19725729 B11=1.09199551 B12=1.09199551 B13=1.43449986 B14=1.08838537 B15=1.08322384 B16=1.08322384 B17=1.08838537 A1=105.33760401 A2=105.33760401 A3=107.9304149 A4=107.9304149 A5=115.82710826 A6=109.41332547 A7=104.72138897 A8=129.10544758 A9=129.10544758 A10=109.95178664 A11=114.76667371 A12=102.32104763 A13=115.02769692 A14=128.89052697 A15=128.89052697 A16=118.51135997 D1=0. D2=-72.71957024 D3=72.71957024 D4=42.70631861 D5=-109.55593393 D6=120.66803449 D7=179.95896358 D8=69.75485343 D9=168.60727264 D10=-118.2087187 D11=-31.50359665 D12=-155.44648218 D13=-173.98635277 D14=173.98635277 D15=-154.29651694 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H6O4\BESSELMAN\30-Apr-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H6O4 endo D-A prod uct\\0,1\C,-0.007057787,0.0340141604,0.0031605259\C,-0.0045296228,0.03 04124564,1.5260050497\C,1.2855659072,0.0304124553,1.8775447178\C,2.060 3043376,0.0340141587,0.5664984945\C,1.9236502167,-1.4063417221,-0.0857 353789\C,0.4415925945,-1.4063417208,-0.4895830262\C,-0.1615929771,-2.5 778528771,0.2591296198\O,0.8239594811,-3.1926476421,1.0285738873\C,2.0 636202065,-2.577852879,0.8654806116\O,3.037756992,-2.9733078859,1.4382 788953\O,-1.2916549306,-2.9733078822,0.2585522819\H,0.2595640973,-1.50 68759959,-1.561596402\H,2.6243623467,-1.5068759979,-0.9172097093\O,1.1 868545421,0.7678465723,-0.303194144\H,3.0662404671,0.4494816628,0.5586 260462\H,1.7213423633,-0.0599737976,2.8651190707\H,-0.8810749116,-0.05 99737953,2.1559832867\H,-0.8699410234,0.4494816662,-0.5139487382\\Vers ion=EM64L-G09RevD.01\State=1-A'\HF=-609.3156381\RMSD=3.240e-09\RMSF=2. 094e-05\Dipole=0.1278106,1.0920329,-0.4690449\Quadrupole=-0.7371395,-4 .8278114,5.564951,-1.2342379,-1.8550006,4.5294597\PG=CS [SG(O2),X(C8H6 O2)]\\@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 13 minutes 51.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 20:01:33 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" ----------------------- C8H6O4 endo D-A product ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0078442035,0.0346847095,0.0060465467 C,0,-0.0053160394,0.0310830055,1.5288910705 C,0,1.2847794906,0.0310830044,1.8804307386 C,0,2.0595179211,0.0346847078,0.5693845153 C,0,1.9228638001,-1.405671173,-0.0828493581 C,0,0.4408061779,-1.4056711717,-0.4866970054 C,0,-0.1623793936,-2.577182328,0.2620156406 O,0,0.8231730645,-3.191977093,1.0314599081 C,0,2.06283379,-2.5771823299,0.8683666324 O,0,3.0369705755,-2.9726373368,1.4411649161 O,0,-1.2924413471,-2.9726373331,0.2614383027 H,0,0.2587776808,-1.5062054468,-1.5587103812 H,0,2.6235759302,-1.5062054488,-0.9143236885 O,0,1.1860681256,0.7685171214,-0.3003081232 H,0,3.0654540506,0.4501522119,0.561512067 H,0,1.7205559467,-0.0593032485,2.8680050915 H,0,-0.8818613282,-0.0593032463,2.1588693075 H,0,-0.8707274399,0.4501522153,-0.5110627174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.587 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4345 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3371 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5229 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0832 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.587 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.4345 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.5155 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.092 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5155 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.092 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3933 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.1973 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.3933 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.1973 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.9304 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 102.321 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 118.5114 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 99.3629 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 115.0277 calculate D2E/DX2 analytically ! ! A6 A(14,1,18) 111.2907 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.3376 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 125.4807 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 128.8905 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.3376 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 128.8905 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 125.4807 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 107.9304 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 102.321 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 118.5114 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 99.3629 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 115.0277 calculate D2E/DX2 analytically ! ! A18 A(14,4,15) 111.2907 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 101.0184 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.8271 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.9518 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 104.7214 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 114.7667 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 110.333 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 101.0184 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 115.8271 calculate D2E/DX2 analytically ! ! A27 A(1,6,12) 109.9518 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 104.7214 calculate D2E/DX2 analytically ! ! A29 A(5,6,12) 114.7667 calculate D2E/DX2 analytically ! ! A30 A(7,6,12) 110.333 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 109.4133 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 129.1054 calculate D2E/DX2 analytically ! ! A33 A(8,7,11) 121.4777 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 111.7154 calculate D2E/DX2 analytically ! ! A35 A(5,9,8) 109.4133 calculate D2E/DX2 analytically ! ! A36 A(5,9,10) 129.1054 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 121.4777 calculate D2E/DX2 analytically ! ! A38 A(1,14,4) 96.6382 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 72.7196 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) -101.5333 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -31.5036 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) 154.2435 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -154.2965 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) 31.4506 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -69.7428 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 42.7063 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,12) 168.6073 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,5) 36.557 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,7) 149.0061 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,12) -85.0929 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 155.4465 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) -92.1044 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,12) 33.7966 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,4) 49.273 calculate D2E/DX2 analytically ! ! D17 D(6,1,14,4) -61.5443 calculate D2E/DX2 analytically ! ! D18 D(18,1,14,4) 176.8258 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) -173.9864 calculate D2E/DX2 analytically ! ! D21 D(17,2,3,4) 173.9864 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -72.7196 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) 31.5036 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,15) 154.2965 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,5) 101.5333 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,14) -154.2435 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,15) -31.4506 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 69.7428 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -42.7063 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -168.6073 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) -36.557 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,9) -149.0061 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,13) 85.0929 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,6) -155.4465 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,9) 92.1044 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,13) -33.7966 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,1) -49.273 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,1) 61.5443 calculate D2E/DX2 analytically ! ! D40 D(15,4,14,1) -176.8258 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) -120.668 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,12) 118.2087 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,1) 120.668 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,12) -121.1232 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,1) -118.2087 calculate D2E/DX2 analytically ! ! D48 D(13,5,6,7) 121.1232 calculate D2E/DX2 analytically ! ! D49 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D50 D(4,5,9,8) 109.5559 calculate D2E/DX2 analytically ! ! D51 D(4,5,9,10) -69.7549 calculate D2E/DX2 analytically ! ! D52 D(6,5,9,8) -0.7302 calculate D2E/DX2 analytically ! ! D53 D(6,5,9,10) 179.959 calculate D2E/DX2 analytically ! ! D54 D(13,5,9,8) -124.7369 calculate D2E/DX2 analytically ! ! D55 D(13,5,9,10) 55.9523 calculate D2E/DX2 analytically ! ! D56 D(1,6,7,8) -109.5559 calculate D2E/DX2 analytically ! ! D57 D(1,6,7,11) 69.7549 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,8) 0.7302 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,11) -179.959 calculate D2E/DX2 analytically ! ! D60 D(12,6,7,8) 124.7369 calculate D2E/DX2 analytically ! ! D61 D(12,6,7,11) -55.9523 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,9) -1.2585 calculate D2E/DX2 analytically ! ! D63 D(11,7,8,9) 179.3686 calculate D2E/DX2 analytically ! ! D64 D(7,8,9,5) 1.2585 calculate D2E/DX2 analytically ! ! D65 D(7,8,9,10) -179.3686 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.007844 0.034685 0.006047 2 6 0 -0.005316 0.031083 1.528891 3 6 0 1.284779 0.031083 1.880431 4 6 0 2.059518 0.034685 0.569385 5 6 0 1.922864 -1.405671 -0.082849 6 6 0 0.440806 -1.405671 -0.486697 7 6 0 -0.162379 -2.577182 0.262016 8 8 0 0.823173 -3.191977 1.031460 9 6 0 2.062834 -2.577182 0.868367 10 8 0 3.036971 -2.972637 1.441165 11 8 0 -1.292441 -2.972637 0.261438 12 1 0 0.258778 -1.506205 -1.558710 13 1 0 2.623576 -1.506205 -0.914324 14 8 0 1.186068 0.768517 -0.300308 15 1 0 3.065454 0.450152 0.561512 16 1 0 1.720556 -0.059303 2.868005 17 1 0 -0.881861 -0.059303 2.158869 18 1 0 -0.870727 0.450152 -0.511063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522851 0.000000 3 C 2.276885 1.337134 0.000000 4 C 2.142740 2.276885 1.522851 0.000000 5 C 2.410428 2.894797 2.515131 1.587044 0.000000 6 C 1.587044 2.515131 2.894797 2.410428 1.536095 7 C 2.628926 2.903909 3.393609 3.442841 2.416528 8 O 3.486174 3.364810 3.364810 3.486174 2.375267 9 C 3.442841 3.393609 2.903909 2.628926 1.515534 10 O 4.513806 4.276159 3.505063 3.280153 2.453413 11 O 3.280153 3.505063 4.276159 4.513806 3.593342 12 H 2.212215 3.459232 3.904309 3.185247 2.226534 13 H 3.185247 3.904309 3.459232 2.212215 1.091996 14 O 1.434500 2.304165 2.304165 1.434500 2.305917 15 H 3.150606 3.246701 2.255209 1.088385 2.272618 16 H 3.344698 2.186328 1.083224 2.325379 3.249796 17 H 2.325379 1.083224 2.186328 3.344698 3.834644 18 H 1.088385 2.255209 3.246701 3.150606 3.381065 6 7 8 9 10 6 C 0.000000 7 C 1.515534 0.000000 8 O 2.375267 1.393316 0.000000 9 C 2.416528 2.306347 1.393316 0.000000 10 O 3.593342 3.432582 2.262049 1.197257 0.000000 11 O 2.453413 1.197257 2.262049 3.432582 4.487267 12 H 1.091996 2.153929 3.141552 3.208163 4.343735 13 H 2.226534 3.208163 3.141552 2.153929 2.805289 14 O 2.305917 3.650784 4.194140 3.650784 4.522699 15 H 3.381065 4.435466 4.302764 3.203773 3.534132 16 H 3.834644 4.083668 3.740567 3.233485 3.500905 17 H 3.249796 3.233485 3.740567 4.083668 4.935571 18 H 2.272618 3.203773 4.302764 4.435466 5.549485 11 12 13 14 15 11 O 0.000000 12 H 2.805289 0.000000 13 H 4.343735 2.451021 0.000000 14 O 4.522699 2.760037 2.760037 0.000000 15 H 5.549485 4.024936 2.490117 2.091933 0.000000 16 H 4.935571 4.881202 4.149094 3.318007 2.718125 17 H 3.500905 4.149094 4.881202 3.318007 4.288635 18 H 3.534132 2.490117 4.024936 2.091933 4.079699 16 17 18 16 H 0.000000 17 H 2.697304 0.000000 18 H 4.288635 2.718125 0.000000 Stoichiometry C8H6O4 Framework group CS[SG(O2),X(C8H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177832 1.405850 1.071370 2 6 0 1.285170 1.277596 0.668567 3 6 0 1.285170 1.277596 -0.668567 4 6 0 -0.177832 1.405850 -1.071370 5 6 0 -0.891320 0.021062 -0.768047 6 6 0 -0.891320 0.021062 0.768047 7 6 0 -0.112990 -1.221002 1.153173 8 8 0 0.316347 -1.874601 0.000000 9 6 0 -0.112990 -1.221002 -1.153173 10 8 0 0.148913 -1.640203 -2.243633 11 8 0 0.148913 -1.640203 2.243633 12 1 0 -1.882739 0.004627 1.225511 13 1 0 -1.882739 0.004627 -1.225511 14 8 0 -0.722803 2.188769 0.000000 15 1 0 -0.413644 1.842913 -2.039849 16 1 0 2.112737 1.116378 -1.348652 17 1 0 2.112737 1.116378 1.348652 18 1 0 -0.413644 1.842913 2.039849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4549558 1.1554934 0.8272082 Standard basis: 6-31G(d) (6D, 7F) There are 103 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 103 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 726.2567482252 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 192 RedAO= T EigKep= 4.28D-04 NBF= 103 89 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 103 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/264461/Gau-9849.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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") 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) = -609.315638072 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.94D-14 3.03D-09 XBig12= 1.02D+02 5.05D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.94D-14 3.03D-09 XBig12= 2.64D+01 8.73D-01. 33 vectors produced by pass 2 Test12= 1.94D-14 3.03D-09 XBig12= 9.15D-01 1.70D-01. 33 vectors produced by pass 3 Test12= 1.94D-14 3.03D-09 XBig12= 1.09D-02 2.65D-02. 33 vectors produced by pass 4 Test12= 1.94D-14 3.03D-09 XBig12= 6.30D-05 1.49D-03. 33 vectors produced by pass 5 Test12= 1.94D-14 3.03D-09 XBig12= 1.81D-07 5.10D-05. 23 vectors produced by pass 6 Test12= 1.94D-14 3.03D-09 XBig12= 3.76D-10 1.71D-06. 3 vectors produced by pass 7 Test12= 1.94D-14 3.03D-09 XBig12= 6.31D-13 8.90D-08. 1 vectors produced by pass 8 Test12= 1.94D-14 3.03D-09 XBig12= 1.28D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 225 with 33 vectors. Isotropic polarizability for W= 0.000000 78.14 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22458 -19.17850 -19.16694 -19.16693 -10.34358 Alpha occ. eigenvalues -- -10.34356 -10.27745 -10.27743 -10.23755 -10.23734 Alpha occ. eigenvalues -- -10.21753 -10.21667 -1.14340 -1.08456 -1.07963 Alpha occ. eigenvalues -- -1.04027 -0.85159 -0.80431 -0.77828 -0.69315 Alpha occ. eigenvalues -- -0.63633 -0.63057 -0.58496 -0.57869 -0.56607 Alpha occ. eigenvalues -- -0.52087 -0.48853 -0.47767 -0.46465 -0.45679 Alpha occ. eigenvalues -- -0.43937 -0.43117 -0.42366 -0.42211 -0.40339 Alpha occ. eigenvalues -- -0.40109 -0.37176 -0.35407 -0.33529 -0.31384 Alpha occ. eigenvalues -- -0.29134 -0.28626 -0.27674 Alpha virt. eigenvalues -- -0.03968 -0.02033 -0.01265 0.07093 0.09600 Alpha virt. eigenvalues -- 0.11029 0.11459 0.13341 0.13472 0.14359 Alpha virt. eigenvalues -- 0.15157 0.16399 0.19232 0.20863 0.21801 Alpha virt. eigenvalues -- 0.24439 0.24606 0.27948 0.30650 0.32256 Alpha virt. eigenvalues -- 0.32722 0.38740 0.40949 0.43117 0.48327 Alpha virt. eigenvalues -- 0.49203 0.51875 0.52242 0.56372 0.56715 Alpha virt. eigenvalues -- 0.56925 0.57421 0.59318 0.61659 0.62371 Alpha virt. eigenvalues -- 0.62825 0.64923 0.65287 0.67670 0.69271 Alpha virt. eigenvalues -- 0.70742 0.74847 0.75848 0.76061 0.78741 Alpha virt. eigenvalues -- 0.80511 0.81879 0.82448 0.83970 0.85535 Alpha virt. eigenvalues -- 0.89973 0.90194 0.90579 0.90909 0.94307 Alpha virt. eigenvalues -- 0.95217 0.96921 0.99168 1.01639 1.03075 Alpha virt. eigenvalues -- 1.03166 1.07380 1.09178 1.13303 1.17129 Alpha virt. eigenvalues -- 1.17992 1.21912 1.28758 1.30547 1.31704 Alpha virt. eigenvalues -- 1.36810 1.39176 1.39677 1.44347 1.48172 Alpha virt. eigenvalues -- 1.50586 1.53246 1.56345 1.59936 1.61636 Alpha virt. eigenvalues -- 1.62490 1.66819 1.67829 1.70619 1.74121 Alpha virt. eigenvalues -- 1.74251 1.75481 1.76659 1.78557 1.79887 Alpha virt. eigenvalues -- 1.80909 1.81915 1.83807 1.88977 1.90721 Alpha virt. eigenvalues -- 1.91789 1.93773 1.94740 1.95973 1.99093 Alpha virt. eigenvalues -- 2.00572 2.04199 2.06284 2.11146 2.13073 Alpha virt. eigenvalues -- 2.18758 2.21750 2.23518 2.23947 2.26140 Alpha virt. eigenvalues -- 2.32285 2.37510 2.38258 2.42586 2.47355 Alpha virt. eigenvalues -- 2.48202 2.49156 2.50478 2.50584 2.55393 Alpha virt. eigenvalues -- 2.58454 2.64210 2.67225 2.68534 2.69858 Alpha virt. eigenvalues -- 2.70530 2.75250 2.78303 2.80928 2.81759 Alpha virt. eigenvalues -- 2.85097 2.88802 2.97278 2.97722 3.03312 Alpha virt. eigenvalues -- 3.12878 3.20895 3.94672 4.02082 4.03045 Alpha virt. eigenvalues -- 4.13297 4.28497 4.36648 4.41423 4.47992 Alpha virt. eigenvalues -- 4.55749 4.67366 4.78324 4.96679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856867 0.364891 -0.054655 -0.055434 -0.056179 0.305027 2 C 0.364891 4.990135 0.656732 -0.054655 -0.036851 -0.039201 3 C -0.054655 0.656732 4.990135 0.364891 -0.039201 -0.036851 4 C -0.055434 -0.054655 0.364891 4.856867 0.305027 -0.056179 5 C -0.056179 -0.036851 -0.039201 0.305027 5.495902 0.269394 6 C 0.305027 -0.039201 -0.036851 -0.056179 0.269394 5.495902 7 C -0.023156 0.000788 0.002038 0.000970 -0.041727 0.273813 8 O -0.000879 0.000117 0.000117 -0.000879 -0.090149 -0.090149 9 C 0.000970 0.002038 0.000788 -0.023156 0.273813 -0.041727 10 O -0.000008 -0.000054 -0.000782 0.000801 -0.072694 0.002979 11 O 0.000801 -0.000782 -0.000054 -0.000008 0.002979 -0.072694 12 H -0.019498 0.003666 0.001053 0.001257 -0.023438 0.352358 13 H 0.001257 0.001053 0.003666 -0.019498 0.352358 -0.023438 14 O 0.240251 -0.055768 -0.055768 0.240251 -0.064722 -0.064722 15 H 0.006960 0.004961 -0.039112 0.381492 -0.039837 0.004530 16 H 0.005928 -0.039238 0.363946 -0.038224 0.002436 0.000041 17 H -0.038224 0.363946 -0.039238 0.005928 0.000041 0.002436 18 H 0.381492 -0.039112 0.004961 0.006960 0.004530 -0.039837 7 8 9 10 11 12 1 C -0.023156 -0.000879 0.000970 -0.000008 0.000801 -0.019498 2 C 0.000788 0.000117 0.002038 -0.000054 -0.000782 0.003666 3 C 0.002038 0.000117 0.000788 -0.000782 -0.000054 0.001053 4 C 0.000970 -0.000879 -0.023156 0.000801 -0.000008 0.001257 5 C -0.041727 -0.090149 0.273813 -0.072694 0.002979 -0.023438 6 C 0.273813 -0.090149 -0.041727 0.002979 -0.072694 0.352358 7 C 4.365896 0.205952 -0.007298 0.000145 0.612942 -0.025141 8 O 0.205952 8.342217 0.205952 -0.065807 -0.065807 0.001902 9 C -0.007298 0.205952 4.365896 0.612942 0.000145 0.002829 10 O 0.000145 -0.065807 0.612942 7.950212 -0.000029 -0.000034 11 O 0.612942 -0.065807 0.000145 -0.000029 7.950212 -0.000575 12 H -0.025141 0.001902 0.002829 -0.000034 -0.000575 0.514679 13 H 0.002829 0.001902 -0.025141 -0.000575 -0.000034 -0.003887 14 O 0.002720 -0.000083 0.002720 -0.000001 -0.000001 0.000303 15 H -0.000081 -0.000052 0.000467 0.000464 0.000001 -0.000077 16 H -0.000167 0.000019 0.001029 0.000008 0.000000 0.000015 17 H 0.001029 0.000019 -0.000167 0.000000 0.000008 -0.000118 18 H 0.000467 -0.000052 -0.000081 0.000001 0.000464 -0.004121 13 14 15 16 17 18 1 C 0.001257 0.240251 0.006960 0.005928 -0.038224 0.381492 2 C 0.001053 -0.055768 0.004961 -0.039238 0.363946 -0.039112 3 C 0.003666 -0.055768 -0.039112 0.363946 -0.039238 0.004961 4 C -0.019498 0.240251 0.381492 -0.038224 0.005928 0.006960 5 C 0.352358 -0.064722 -0.039837 0.002436 0.000041 0.004530 6 C -0.023438 -0.064722 0.004530 0.000041 0.002436 -0.039837 7 C 0.002829 0.002720 -0.000081 -0.000167 0.001029 0.000467 8 O 0.001902 -0.000083 -0.000052 0.000019 0.000019 -0.000052 9 C -0.025141 0.002720 0.000467 0.001029 -0.000167 -0.000081 10 O -0.000575 -0.000001 0.000464 0.000008 0.000000 0.000001 11 O -0.000034 -0.000001 0.000001 0.000000 0.000008 0.000464 12 H -0.003887 0.000303 -0.000077 0.000015 -0.000118 -0.004121 13 H 0.514679 0.000303 -0.004121 -0.000118 0.000015 -0.000077 14 O 0.000303 8.265037 -0.029342 0.002637 0.002637 -0.029342 15 H -0.004121 -0.029342 0.550947 -0.000833 -0.000112 -0.000201 16 H -0.000118 0.002637 -0.000833 0.537414 -0.003078 -0.000112 17 H 0.000015 0.002637 -0.000112 -0.003078 0.537414 -0.000833 18 H -0.000077 -0.029342 -0.000201 -0.000112 -0.000833 0.550947 Mulliken charges: 1 1 C 0.083590 2 C -0.122667 3 C -0.122667 4 C 0.083590 5 C -0.241683 6 C -0.241683 7 C 0.627983 8 O -0.444342 9 C 0.627983 10 O -0.427568 11 O -0.427568 12 H 0.198827 13 H 0.198827 14 O -0.457109 15 H 0.163946 16 H 0.168297 17 H 0.168297 18 H 0.163946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247536 2 C 0.045630 3 C 0.045630 4 C 0.247536 5 C -0.042856 6 C -0.042856 7 C 0.627983 8 O -0.444342 9 C 0.627983 10 O -0.427568 11 O -0.427568 14 O -0.457109 APT charges: 1 1 C 0.469704 2 C -0.094510 3 C -0.094510 4 C 0.469704 5 C -0.123555 6 C -0.123555 7 C 1.098457 8 O -0.858082 9 C 1.098457 10 O -0.680421 11 O -0.680421 12 H 0.013115 13 H 0.013115 14 O -0.625393 15 H -0.009931 16 H 0.068878 17 H 0.068878 18 H -0.009931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459774 2 C -0.025632 3 C -0.025632 4 C 0.459774 5 C -0.110440 6 C -0.110440 7 C 1.098457 8 O -0.858082 9 C 1.098457 10 O -0.680421 11 O -0.680421 14 O -0.625393 Electronic spatial extent (au): = 1475.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9956 Y= 2.8705 Z= 0.0000 Tot= 3.0383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0743 YY= -77.6578 ZZ= -71.8731 XY= 4.9836 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1274 YY= -7.4561 ZZ= -1.6714 XY= 4.9836 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7239 YYY= -11.2106 ZZZ= 0.0000 XYY= -2.5329 XXY= -4.6613 XXZ= 0.0000 XZZ= -3.7655 YZZ= 29.7289 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.1025 YYYY= -916.6765 ZZZZ= -720.8115 XXXY= -1.5764 XXXZ= 0.0000 YYYX= 5.8094 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.8311 XXZZ= -142.3900 YYZZ= -269.6187 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5879 N-N= 7.262567482252D+02 E-N=-2.875641913079D+03 KE= 6.040233670097D+02 Symmetry A' KE= 3.740466821792D+02 Symmetry A" KE= 2.299766848306D+02 Exact polarizability: 66.767 -1.375 70.538 0.000 0.000 97.119 Approx polarizability: 100.895 -6.807 104.065 0.000 0.000 172.379 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -5.1035 -0.0008 -0.0006 0.0003 8.3926 11.3162 Low frequencies --- 70.8656 138.9965 173.1315 Diagonal vibrational polarizability: 11.2347541 16.8571481 21.6042220 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 -- 70.8235 138.9921 173.1314 Red. masses -- 6.0383 12.1195 7.3261 Frc consts -- 0.0178 0.1379 0.1294 IR Inten -- 0.4829 7.8807 2.6866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 0.02 0.04 0.06 0.00 0.03 0.07 0.01 2 6 -0.09 0.03 0.24 0.04 0.21 0.00 0.05 0.30 0.00 3 6 0.09 -0.03 0.24 0.04 0.21 0.00 0.05 0.30 0.00 4 6 0.15 -0.02 0.02 0.04 0.06 0.00 0.03 0.07 -0.01 5 6 0.04 0.02 -0.06 0.10 0.01 0.00 0.15 0.01 0.00 6 6 -0.04 -0.02 -0.06 0.10 0.01 0.00 0.15 0.01 0.00 7 6 0.08 0.05 -0.06 0.04 -0.03 0.00 -0.01 -0.10 0.01 8 8 0.00 0.00 -0.06 0.40 0.20 0.00 -0.34 -0.30 0.00 9 6 -0.08 -0.05 -0.06 0.04 -0.03 0.00 -0.01 -0.10 -0.01 10 8 -0.24 -0.16 -0.06 -0.36 -0.30 0.01 0.03 -0.10 0.00 11 8 0.24 0.16 -0.06 -0.36 -0.30 -0.01 0.03 -0.10 0.00 12 1 -0.06 -0.14 -0.12 0.10 0.01 -0.01 0.13 0.02 -0.04 13 1 0.06 0.14 -0.12 0.10 0.01 0.01 0.13 0.02 0.04 14 8 0.00 0.00 -0.07 -0.04 0.01 0.00 -0.08 0.00 0.00 15 1 0.31 -0.03 -0.02 -0.01 0.04 0.00 -0.02 0.05 0.00 16 1 0.19 -0.05 0.36 0.07 0.31 0.00 0.08 0.48 0.00 17 1 -0.19 0.05 0.36 0.07 0.31 0.00 0.08 0.48 0.00 18 1 -0.31 0.03 -0.02 -0.01 0.04 0.00 -0.02 0.05 0.00 4 5 6 A" A' A" Frequencies -- 216.1599 360.8134 418.7802 Red. masses -- 5.4208 7.1991 5.1085 Frc consts -- 0.1492 0.5522 0.5279 IR Inten -- 4.7111 3.6311 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.18 -0.06 -0.07 0.17 0.00 0.10 0.09 0.10 2 6 -0.03 0.16 0.06 -0.11 -0.10 0.00 0.09 0.24 0.06 3 6 0.03 -0.16 0.06 -0.11 -0.10 0.00 -0.09 -0.24 0.06 4 6 0.05 -0.18 -0.06 -0.07 0.17 0.00 -0.10 -0.09 0.10 5 6 -0.06 -0.04 0.13 0.00 0.11 -0.03 -0.09 -0.04 0.00 6 6 0.06 0.04 0.13 0.00 0.11 0.03 0.09 0.04 0.00 7 6 0.07 -0.03 0.04 0.04 0.02 0.00 0.01 0.07 -0.11 8 8 0.00 0.00 -0.02 -0.09 0.07 0.00 0.00 0.00 -0.09 9 6 -0.07 0.03 0.04 0.04 0.02 0.00 -0.01 -0.07 -0.11 10 8 -0.01 0.23 -0.02 0.15 -0.28 0.14 0.11 -0.13 -0.07 11 8 0.01 -0.23 -0.02 0.15 -0.28 -0.14 -0.11 0.13 -0.07 12 1 0.09 -0.01 0.20 -0.02 0.03 -0.02 0.14 0.05 0.10 13 1 -0.09 0.01 0.20 -0.02 0.03 0.02 -0.14 -0.05 0.10 14 8 0.00 0.00 -0.22 0.02 0.23 0.00 0.00 0.00 0.13 15 1 0.15 -0.33 -0.15 -0.04 0.20 0.00 -0.03 -0.01 0.12 16 1 0.06 -0.32 0.14 -0.17 -0.45 0.01 -0.20 -0.49 -0.01 17 1 -0.06 0.32 0.14 -0.17 -0.45 -0.01 0.20 0.49 -0.01 18 1 -0.15 0.33 -0.15 -0.04 0.20 0.00 0.03 0.01 0.12 7 8 9 A' A" A' Frequencies -- 432.6487 556.8344 558.8886 Red. masses -- 4.9692 4.2196 9.0488 Frc consts -- 0.5480 0.7709 1.6653 IR Inten -- 9.3354 0.3194 10.6432 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.00 -0.01 0.00 -0.02 0.07 -0.05 0.02 2 6 0.10 0.10 0.00 -0.04 -0.16 0.04 0.06 -0.10 -0.01 3 6 0.10 0.10 0.00 0.04 0.16 0.04 0.06 -0.10 0.01 4 6 0.06 -0.10 0.00 0.01 0.00 -0.02 0.07 -0.05 -0.02 5 6 -0.19 -0.01 -0.02 -0.15 -0.01 0.08 0.21 0.14 -0.05 6 6 -0.19 -0.01 0.02 0.15 0.01 0.08 0.21 0.14 0.05 7 6 -0.16 0.00 -0.01 0.22 0.08 -0.06 0.03 0.17 0.04 8 8 -0.04 0.21 0.00 0.00 0.00 -0.06 -0.19 0.22 0.00 9 6 -0.16 0.00 0.01 -0.22 -0.08 -0.06 0.03 0.17 -0.04 10 8 0.12 -0.08 0.11 0.12 -0.05 0.01 -0.01 -0.04 0.03 11 8 0.12 -0.08 -0.11 -0.12 0.05 0.01 -0.01 -0.04 -0.03 12 1 -0.16 0.18 0.08 0.25 -0.22 0.30 0.15 0.20 -0.08 13 1 -0.16 0.18 -0.08 -0.25 0.22 0.30 0.15 0.20 0.08 14 8 0.06 -0.10 0.00 0.00 0.00 -0.06 -0.37 -0.37 0.00 15 1 0.07 -0.10 0.00 -0.02 -0.07 -0.04 0.11 0.02 0.00 16 1 0.17 0.49 -0.01 0.11 0.37 0.08 0.01 -0.34 0.00 17 1 0.17 0.49 0.01 -0.11 -0.37 0.08 0.01 -0.34 0.00 18 1 0.07 -0.10 0.00 0.02 0.07 -0.04 0.11 0.02 0.00 10 11 12 A' A" A' Frequencies -- 618.9748 619.7854 658.9892 Red. masses -- 12.5189 4.8569 2.7430 Frc consts -- 2.8259 1.0992 0.7018 IR Inten -- 1.4193 23.6469 3.0726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.06 0.16 0.06 0.07 0.12 0.00 2 6 0.01 -0.02 0.00 0.02 -0.14 0.03 0.05 0.06 0.00 3 6 0.01 -0.02 0.00 -0.02 0.14 0.03 0.05 0.06 0.00 4 6 -0.01 -0.04 0.01 -0.06 -0.16 0.06 0.07 0.12 0.00 5 6 0.02 0.04 0.10 0.10 -0.13 0.16 -0.04 -0.01 0.01 6 6 0.02 0.04 -0.10 -0.10 0.13 0.16 -0.04 -0.01 -0.01 7 6 0.07 0.07 -0.41 -0.18 0.09 -0.03 -0.13 -0.11 -0.03 8 8 0.07 -0.20 0.00 0.00 0.00 -0.04 0.11 -0.05 0.00 9 6 0.07 0.07 0.41 0.18 -0.09 -0.03 -0.13 -0.11 0.03 10 8 -0.09 0.10 0.44 -0.02 -0.04 -0.13 0.03 0.03 0.01 11 8 -0.09 0.10 -0.44 0.02 0.04 -0.13 0.03 0.03 -0.01 12 1 0.10 -0.18 0.06 -0.13 0.26 0.09 -0.02 0.18 0.03 13 1 0.10 -0.18 -0.06 0.13 -0.26 0.09 -0.02 0.18 -0.03 14 8 -0.04 -0.04 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 15 1 -0.02 -0.10 -0.01 -0.17 -0.34 0.00 0.04 0.14 0.02 16 1 0.02 0.09 -0.02 0.00 0.31 0.00 -0.06 -0.61 0.02 17 1 0.02 0.09 0.02 0.00 -0.31 0.00 -0.06 -0.61 -0.02 18 1 -0.02 -0.10 0.01 0.17 0.34 0.00 0.04 0.14 -0.02 13 14 15 A" A' A" Frequencies -- 716.4088 749.3445 766.8485 Red. masses -- 7.9769 2.4742 6.0671 Frc consts -- 2.4122 0.8186 2.1021 IR Inten -- 1.8906 30.9018 1.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 -0.02 -0.06 0.04 0.20 0.03 -0.07 2 6 0.07 -0.03 0.08 -0.06 0.14 0.01 0.15 -0.07 0.20 3 6 -0.07 0.03 0.08 -0.06 0.14 -0.01 -0.15 0.07 0.20 4 6 -0.06 0.01 -0.02 -0.02 -0.06 -0.04 -0.20 -0.03 -0.07 5 6 -0.04 -0.20 -0.23 0.02 -0.05 0.01 -0.17 -0.01 -0.13 6 6 0.04 0.20 -0.23 0.02 -0.05 -0.01 0.17 0.01 -0.13 7 6 0.10 0.32 0.10 0.02 0.05 0.00 -0.10 -0.20 -0.01 8 8 0.00 0.00 0.21 -0.07 0.06 0.00 0.00 0.00 -0.01 9 6 -0.10 -0.32 0.10 0.02 0.05 0.00 0.10 0.20 -0.01 10 8 -0.02 0.16 -0.08 -0.01 0.00 0.02 -0.04 -0.02 0.07 11 8 0.02 -0.16 -0.08 -0.01 0.00 -0.02 0.04 0.02 0.07 12 1 0.04 0.28 -0.25 0.02 -0.10 -0.02 0.21 0.32 -0.04 13 1 -0.04 -0.28 -0.25 0.02 -0.10 0.02 -0.21 -0.32 -0.04 14 8 0.00 0.00 0.08 0.18 -0.09 0.00 0.00 0.00 -0.13 15 1 0.02 0.21 0.05 -0.19 -0.06 0.00 0.01 -0.03 -0.12 16 1 -0.10 0.08 0.04 -0.09 -0.61 0.13 -0.16 0.25 0.15 17 1 0.10 -0.08 0.04 -0.09 -0.61 -0.13 0.16 -0.25 0.15 18 1 -0.02 -0.21 0.05 -0.19 -0.06 0.00 -0.01 0.03 -0.12 16 17 18 A' A" A' Frequencies -- 803.4913 852.5643 855.7799 Red. masses -- 4.8236 2.4612 4.0525 Frc consts -- 1.8348 1.0540 1.7486 IR Inten -- 6.6042 1.0630 52.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.10 -0.04 0.11 0.09 -0.03 -0.11 -0.10 2 6 0.21 0.03 0.00 0.13 -0.04 0.00 0.10 0.02 0.00 3 6 0.21 0.03 0.00 -0.13 0.04 0.00 0.10 0.02 0.00 4 6 -0.02 0.07 0.10 0.04 -0.11 0.09 -0.03 -0.11 0.10 5 6 -0.20 -0.10 -0.02 0.08 0.06 -0.06 0.11 -0.10 0.11 6 6 -0.20 -0.10 0.02 -0.08 -0.06 -0.06 0.11 -0.10 -0.11 7 6 0.18 0.12 0.02 0.08 0.00 0.01 -0.07 -0.02 0.00 8 8 -0.08 -0.04 0.00 0.00 0.00 -0.04 -0.05 0.13 0.00 9 6 0.18 0.12 -0.02 -0.08 0.00 0.01 -0.07 -0.02 0.00 10 8 -0.04 -0.03 -0.02 0.01 0.01 0.04 0.01 0.01 0.01 11 8 -0.04 -0.03 0.02 -0.01 -0.01 0.04 0.01 0.01 -0.01 12 1 -0.05 -0.29 0.35 -0.17 -0.28 -0.25 0.05 -0.04 -0.24 13 1 -0.05 -0.29 -0.35 0.17 0.28 -0.25 0.05 -0.04 0.24 14 8 -0.09 0.01 0.00 0.00 0.00 -0.03 -0.12 0.25 0.00 15 1 0.01 0.09 0.11 0.12 -0.23 0.01 -0.05 -0.49 -0.06 16 1 0.07 -0.29 -0.11 -0.33 0.15 -0.26 -0.04 -0.24 -0.11 17 1 0.07 -0.29 0.11 0.33 -0.15 -0.26 -0.04 -0.24 0.11 18 1 0.01 0.09 -0.11 -0.12 0.23 0.01 -0.05 -0.49 0.06 19 20 21 A" A' A" Frequencies -- 888.6236 908.6392 936.0784 Red. masses -- 4.8669 3.8737 1.6657 Frc consts -- 2.2643 1.8844 0.8600 IR Inten -- 0.0403 40.4026 47.9582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.01 -0.01 -0.19 0.07 0.05 -0.02 -0.01 2 6 -0.18 -0.03 -0.08 0.02 0.06 0.00 -0.01 -0.11 0.02 3 6 0.18 0.03 -0.08 0.02 0.06 0.00 0.01 0.11 0.02 4 6 0.00 -0.25 0.01 -0.01 -0.19 -0.07 -0.05 0.02 -0.01 5 6 -0.07 -0.02 -0.14 -0.09 0.21 -0.04 0.05 -0.01 0.00 6 6 0.07 0.02 -0.14 -0.09 0.21 0.04 -0.05 0.01 0.00 7 6 0.01 -0.06 0.02 0.05 0.02 0.03 0.03 0.02 0.03 8 8 0.00 0.00 -0.08 0.08 -0.15 0.00 0.00 0.00 -0.11 9 6 -0.01 0.06 0.02 0.05 0.02 -0.03 -0.03 -0.02 0.03 10 8 -0.01 0.01 0.07 0.01 -0.03 -0.03 0.01 0.00 0.03 11 8 0.01 -0.01 0.07 0.01 -0.03 0.03 -0.01 0.00 0.03 12 1 0.04 0.07 -0.23 -0.07 0.31 0.09 -0.07 0.06 -0.04 13 1 -0.04 -0.07 -0.23 -0.07 0.31 -0.09 0.07 -0.06 -0.04 14 8 0.00 0.00 0.21 -0.07 0.09 0.00 0.00 0.00 -0.02 15 1 -0.22 -0.12 0.13 0.07 -0.35 -0.16 -0.11 -0.01 -0.01 16 1 0.40 0.10 0.16 0.06 -0.30 0.13 -0.06 -0.66 0.10 17 1 -0.40 -0.10 0.16 0.06 -0.30 -0.13 0.06 0.66 0.10 18 1 0.22 0.12 0.13 0.07 -0.35 0.16 0.11 0.01 -0.01 22 23 24 A" A' A' Frequencies -- 952.4308 955.4074 979.0600 Red. masses -- 4.0680 2.6090 2.5628 Frc consts -- 2.1742 1.4031 1.4474 IR Inten -- 124.5130 20.6870 15.2765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.05 0.18 -0.01 0.01 -0.01 0.01 0.22 2 6 -0.03 -0.12 -0.02 -0.14 0.02 -0.02 0.05 -0.02 0.00 3 6 0.03 0.12 -0.02 -0.14 0.02 0.02 0.05 -0.02 0.00 4 6 0.00 -0.07 0.05 0.18 -0.01 -0.01 -0.01 0.01 -0.22 5 6 -0.07 0.09 -0.02 -0.03 -0.09 -0.02 0.01 -0.06 -0.08 6 6 0.07 -0.09 -0.02 -0.03 -0.09 0.02 0.01 -0.06 0.08 7 6 -0.02 -0.06 -0.11 0.04 0.02 -0.01 -0.01 -0.02 -0.02 8 8 0.00 0.00 0.34 -0.04 0.03 0.00 -0.02 0.05 0.00 9 6 0.02 0.06 -0.11 0.04 0.02 0.01 -0.01 -0.02 0.02 10 8 -0.01 -0.01 -0.09 -0.01 0.00 0.00 -0.01 0.02 0.01 11 8 0.01 0.01 -0.09 -0.01 0.00 0.00 -0.01 0.02 -0.01 12 1 0.09 -0.28 0.01 0.12 0.04 0.33 -0.03 -0.34 0.00 13 1 -0.09 0.28 0.01 0.12 0.04 -0.33 -0.03 -0.34 0.00 14 8 0.00 0.00 -0.02 -0.06 0.07 0.00 -0.06 0.09 0.00 15 1 -0.02 -0.14 0.03 0.48 -0.16 -0.15 -0.01 0.07 -0.20 16 1 -0.07 -0.52 0.01 -0.17 0.00 0.01 0.37 -0.02 0.37 17 1 0.07 0.52 0.01 -0.17 0.00 -0.01 0.37 -0.02 -0.37 18 1 0.02 0.14 0.03 0.48 -0.16 0.15 -0.01 0.07 0.20 25 26 27 A" A' A" Frequencies -- 991.2690 1035.5048 1049.3558 Red. masses -- 2.6699 2.2129 6.3245 Frc consts -- 1.5457 1.3980 4.1032 IR Inten -- 13.8553 20.6251 9.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.04 0.06 0.04 0.05 0.06 -0.10 0.33 2 6 -0.03 0.07 0.04 -0.02 0.00 0.00 -0.11 0.03 -0.08 3 6 0.03 -0.07 0.04 -0.02 0.00 0.00 0.11 -0.03 -0.08 4 6 -0.17 0.00 -0.04 0.06 0.04 -0.05 -0.06 0.10 0.33 5 6 0.13 0.10 0.00 -0.06 -0.02 0.18 -0.02 -0.15 -0.06 6 6 -0.13 -0.10 0.00 -0.06 -0.02 -0.18 0.02 0.15 -0.06 7 6 0.08 0.02 -0.03 0.04 0.06 0.03 0.05 -0.07 -0.03 8 8 0.00 0.00 0.06 0.00 -0.04 0.00 0.00 0.00 0.00 9 6 -0.08 -0.02 -0.03 0.04 0.06 -0.03 -0.05 0.07 -0.03 10 8 0.02 0.01 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.03 11 8 -0.02 -0.01 -0.01 0.00 -0.03 0.01 0.00 0.00 0.03 12 1 -0.16 -0.14 -0.07 -0.24 0.05 -0.57 -0.06 0.20 -0.25 13 1 0.16 0.14 -0.07 -0.24 0.05 0.57 0.06 -0.20 -0.25 14 8 0.00 0.00 -0.03 -0.02 -0.03 0.00 0.00 0.00 -0.30 15 1 -0.45 -0.13 -0.03 0.07 -0.06 -0.10 -0.18 0.00 0.32 16 1 0.25 0.18 0.25 0.12 0.02 0.17 0.18 0.06 -0.03 17 1 -0.25 -0.18 0.25 0.12 0.02 -0.17 -0.18 -0.06 -0.03 18 1 0.45 0.13 -0.03 0.07 -0.06 0.10 0.18 0.00 0.32 28 29 30 A" A' A' Frequencies -- 1101.7463 1110.3331 1165.1055 Red. masses -- 3.7547 1.1538 1.4683 Frc consts -- 2.6853 0.8380 1.1744 IR Inten -- 192.1217 6.2759 13.4262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 0.00 0.02 -0.05 0.01 0.04 0.11 2 6 0.03 0.00 0.02 -0.03 -0.02 -0.02 0.02 -0.02 0.05 3 6 -0.03 0.00 0.02 -0.03 -0.02 0.02 0.02 -0.02 -0.05 4 6 0.05 0.00 -0.08 0.00 0.02 0.05 0.01 0.04 -0.11 5 6 0.09 -0.16 0.06 0.00 -0.01 0.04 -0.01 -0.01 0.06 6 6 -0.09 0.16 0.06 0.00 -0.01 -0.04 -0.01 -0.01 -0.06 7 6 0.16 -0.15 -0.13 0.00 0.00 0.00 0.01 0.01 0.00 8 8 0.00 0.00 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 -0.16 0.15 -0.13 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 -0.22 0.52 -0.22 0.15 0.22 0.26 0.14 0.18 0.26 13 1 0.22 -0.52 -0.22 0.15 0.22 -0.26 0.14 0.18 -0.26 14 8 0.00 0.00 0.10 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.02 0.00 -0.07 -0.24 -0.11 0.06 -0.36 -0.25 -0.16 16 1 -0.07 -0.01 -0.04 0.31 0.02 0.43 -0.17 0.07 -0.32 17 1 0.07 0.01 -0.04 0.31 0.02 -0.43 -0.17 0.07 0.32 18 1 -0.02 0.00 -0.07 -0.24 -0.11 -0.06 -0.36 -0.25 0.16 31 32 33 A" A' A" Frequencies -- 1219.4601 1246.6074 1254.1349 Red. masses -- 1.4274 9.1923 1.1994 Frc consts -- 1.2506 8.4166 1.1115 IR Inten -- 0.4414 183.6311 0.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.04 0.03 -0.02 0.01 -0.06 0.03 2 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.00 -0.01 4 6 -0.03 -0.06 0.02 0.04 0.03 0.02 -0.01 0.06 0.03 5 6 0.06 0.08 -0.02 0.08 -0.17 -0.17 0.00 0.03 -0.04 6 6 -0.06 -0.08 -0.02 0.08 -0.17 0.17 0.00 -0.03 -0.04 7 6 0.03 0.01 -0.01 -0.23 0.37 0.19 0.01 0.01 0.00 8 8 0.00 0.00 0.01 0.17 -0.27 0.00 0.00 0.00 0.00 9 6 -0.03 -0.01 -0.01 -0.23 0.37 -0.19 -0.01 -0.01 0.00 10 8 0.01 0.00 0.00 0.02 -0.03 0.10 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 0.00 12 1 0.08 0.41 0.30 -0.05 -0.02 -0.11 0.07 0.25 0.12 13 1 -0.08 -0.41 0.30 -0.05 -0.02 0.11 -0.07 -0.25 0.12 14 8 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.04 15 1 0.31 0.33 0.11 -0.24 -0.27 -0.05 0.17 -0.55 -0.28 16 1 0.00 0.02 -0.04 0.00 0.03 0.01 0.03 0.00 -0.01 17 1 0.00 -0.02 -0.04 0.00 0.03 -0.01 -0.03 0.00 -0.01 18 1 -0.31 -0.33 0.11 -0.24 -0.27 0.05 -0.17 0.55 -0.28 34 35 36 A' A" A" Frequencies -- 1274.9754 1282.0003 1316.2039 Red. masses -- 1.4617 1.2598 1.6086 Frc consts -- 1.3999 1.2199 1.6419 IR Inten -- 5.0166 0.1586 3.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.06 0.00 -0.01 -0.02 0.00 -0.01 2 6 0.00 0.00 0.01 -0.03 0.01 0.05 -0.05 0.00 0.04 3 6 0.00 0.00 -0.01 0.03 -0.01 0.05 0.05 0.00 0.04 4 6 0.00 -0.02 -0.01 0.06 0.00 -0.01 0.02 0.00 -0.01 5 6 0.00 -0.08 -0.08 0.03 0.00 -0.05 -0.08 0.10 0.06 6 6 0.00 -0.08 0.08 -0.03 0.00 -0.05 0.08 -0.10 0.06 7 6 0.06 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.04 0.02 8 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.06 -0.01 0.02 0.00 0.01 0.00 0.00 -0.04 0.02 10 8 -0.02 0.01 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 11 8 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 12 1 -0.15 0.59 -0.24 0.15 0.07 0.35 -0.15 0.36 -0.45 13 1 -0.15 0.59 0.24 -0.15 -0.07 0.35 0.15 -0.36 -0.45 14 8 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 15 1 -0.13 0.16 0.10 -0.47 -0.06 0.10 -0.17 -0.01 0.03 16 1 -0.01 0.00 -0.03 -0.21 0.01 -0.25 -0.17 0.01 -0.24 17 1 -0.01 0.00 0.03 0.21 -0.01 -0.25 0.17 -0.01 -0.24 18 1 -0.13 0.16 -0.10 0.47 0.06 0.10 0.17 0.01 0.03 37 38 39 A' A' A" Frequencies -- 1329.5744 1355.3532 1359.3013 Red. masses -- 1.6355 1.5763 1.8125 Frc consts -- 1.7035 1.7061 1.9732 IR Inten -- 6.1350 13.2365 14.4643 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.05 0.13 -0.05 -0.01 0.10 0.00 -0.02 2 6 -0.01 -0.01 -0.01 -0.03 0.00 0.02 -0.14 0.01 0.05 3 6 -0.01 -0.01 0.01 -0.03 0.00 -0.02 0.14 -0.01 0.05 4 6 0.03 0.08 0.05 0.13 -0.05 0.01 -0.10 0.00 -0.02 5 6 -0.02 0.03 -0.11 -0.02 0.04 -0.01 0.02 -0.05 0.01 6 6 -0.02 0.03 0.11 -0.02 0.04 0.01 -0.02 0.05 0.01 7 6 0.03 -0.04 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 8 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.04 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 10 8 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 8 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.18 -0.14 -0.23 -0.05 -0.28 -0.06 -0.03 -0.29 -0.01 13 1 -0.18 -0.14 0.23 -0.05 -0.28 0.06 0.03 0.29 -0.01 14 8 0.01 -0.04 0.00 -0.04 0.05 0.00 0.00 0.00 0.02 15 1 -0.16 -0.55 -0.18 -0.51 0.20 0.29 0.30 0.03 -0.12 16 1 0.02 0.02 0.04 -0.04 0.01 -0.03 -0.26 0.02 -0.45 17 1 0.02 0.02 -0.04 -0.04 0.01 0.03 0.26 -0.02 -0.45 18 1 -0.16 -0.55 0.18 -0.51 0.20 -0.29 -0.30 -0.03 -0.12 40 41 42 A' A" A' Frequencies -- 1654.0888 1873.7571 1939.4499 Red. masses -- 6.0060 13.1085 12.8899 Frc consts -- 9.6818 27.1162 28.5665 IR Inten -- 1.3681 523.0655 120.3120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.01 0.01 0.00 0.01 0.01 0.00 2 6 -0.05 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.06 -0.01 -0.01 0.00 0.01 0.01 0.00 5 6 0.01 0.01 -0.01 0.02 -0.03 -0.04 -0.02 0.04 0.03 6 6 0.01 0.01 0.01 -0.02 0.03 -0.04 -0.02 0.04 -0.03 7 6 0.00 0.00 0.00 0.16 -0.26 0.49 0.14 -0.23 0.53 8 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 9 6 0.00 0.00 0.00 -0.16 0.26 0.49 0.14 -0.23 -0.53 10 8 0.00 0.00 0.00 0.09 -0.15 -0.35 -0.08 0.13 0.33 11 8 0.00 0.00 0.00 -0.09 0.15 -0.35 -0.08 0.13 -0.33 12 1 0.00 -0.02 0.00 0.02 -0.04 0.05 0.00 -0.07 0.06 13 1 0.00 -0.02 0.00 -0.02 0.04 0.05 0.00 -0.07 -0.06 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.25 -0.02 0.00 0.01 0.02 0.01 -0.02 -0.03 -0.02 16 1 0.45 -0.05 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 17 1 0.45 -0.05 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 18 1 0.25 -0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.02 43 44 45 A" A' A" Frequencies -- 3126.3747 3134.7760 3180.3919 Red. masses -- 1.0870 1.0867 1.0892 Frc consts -- 6.2599 6.2918 6.4913 IR Inten -- 2.3226 3.1341 24.4429 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 -0.01 0.02 0.05 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 0.01 -0.02 0.05 5 6 0.05 0.00 0.02 -0.05 0.00 -0.03 0.00 0.00 0.00 6 6 -0.05 0.00 0.02 -0.05 0.00 0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.64 0.00 -0.29 0.64 0.00 -0.29 0.04 0.00 -0.02 13 1 -0.64 0.00 -0.29 0.64 0.00 0.29 -0.04 0.00 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.02 0.04 -0.01 0.02 -0.06 -0.16 0.28 -0.62 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.03 18 1 -0.01 0.02 0.04 -0.01 0.02 0.06 0.16 -0.28 -0.62 46 47 48 A' A" A' Frequencies -- 3183.2057 3243.6220 3265.2332 Red. masses -- 1.0938 1.0877 1.1076 Frc consts -- 6.5302 6.7423 6.9577 IR Inten -- 8.2910 0.2866 1.3550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 -0.01 0.04 0.05 -0.01 0.05 3 6 0.00 0.00 0.00 -0.05 0.01 0.04 0.05 -0.01 -0.05 4 6 -0.01 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.16 -0.28 0.62 -0.01 0.02 -0.03 0.01 -0.01 0.03 16 1 0.03 -0.01 -0.03 0.54 -0.10 -0.44 -0.54 0.10 0.44 17 1 0.03 -0.01 0.03 -0.54 0.10 -0.44 -0.54 0.10 -0.44 18 1 0.16 -0.28 -0.62 0.01 -0.02 -0.03 0.01 -0.01 -0.03 ------------------- - 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 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 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 Molecular mass: 166.02661 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1240.409668 1561.879217 2181.725447 X -0.011852 0.000000 0.999930 Y 0.999930 0.000000 0.011852 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06983 0.05545 0.03970 Rotational constants (GHZ): 1.45496 1.15549 0.82721 Zero-point vibrational energy 346207.2 (Joules/Mol) 82.74550 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.90 199.98 249.10 311.01 519.13 (Kelvin) 602.53 622.48 801.16 804.11 890.57 891.73 948.14 1030.75 1078.14 1103.32 1156.04 1226.65 1231.27 1278.53 1307.33 1346.81 1370.33 1374.62 1408.65 1426.21 1489.86 1509.79 1585.17 1597.52 1676.32 1754.53 1793.59 1804.42 1834.40 1844.51 1893.72 1912.96 1950.05 1955.73 2379.86 2695.92 2790.43 4498.15 4510.24 4575.87 4579.92 4666.84 4697.94 Zero-point correction= 0.131863 (Hartree/Particle) Thermal correction to Energy= 0.140066 Thermal correction to Enthalpy= 0.141010 Thermal correction to Gibbs Free Energy= 0.098131 Sum of electronic and zero-point Energies= -609.183775 Sum of electronic and thermal Energies= -609.175572 Sum of electronic and thermal Enthalpies= -609.174628 Sum of electronic and thermal Free Energies= -609.217507 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.893 33.079 90.246 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 29.826 Vibrational 86.115 27.117 19.191 Vibration 1 0.598 1.968 4.130 Vibration 2 0.615 1.914 2.818 Vibration 3 0.627 1.876 2.401 Vibration 4 0.645 1.816 1.991 Vibration 5 0.735 1.553 1.119 Vibration 6 0.782 1.429 0.896 Vibration 7 0.794 1.399 0.850 Vibration 8 0.912 1.125 0.530 Vibration 9 0.914 1.120 0.526 Vibration 10 0.979 0.992 0.418 Vibration 11 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.729117D-45 -45.137203 -103.932250 Total V=0 0.327794D+16 15.515601 35.725992 Vib (Bot) 0.117821D-58 -58.928777 -135.688524 Vib (Bot) 1 0.291174D+01 0.464153 1.068752 Vib (Bot) 2 0.146333D+01 0.165341 0.380713 Vib (Bot) 3 0.116281D+01 0.065508 0.150837 Vib (Bot) 4 0.916542D+00 -0.037848 -0.087147 Vib (Bot) 5 0.507718D+00 -0.294378 -0.677830 Vib (Bot) 6 0.419678D+00 -0.377084 -0.868267 Vib (Bot) 7 0.401892D+00 -0.395890 -0.911571 Vib (Bot) 8 0.279978D+00 -0.552876 -1.273045 Vib (Bot) 9 0.278393D+00 -0.555342 -1.278722 Vib (Bot) 10 0.236518D+00 -0.626135 -1.441729 Vib (Bot) 11 0.236007D+00 -0.627075 -1.443892 Vib (V=0) 0.529696D+02 1.724027 3.969718 Vib (V=0) 1 0.345436D+01 0.538368 1.239637 Vib (V=0) 2 0.204639D+01 0.310989 0.716078 Vib (V=0) 3 0.176575D+01 0.246929 0.568575 Vib (V=0) 4 0.154405D+01 0.188663 0.434412 Vib (V=0) 5 0.121258D+01 0.083712 0.192754 Vib (V=0) 6 0.115279D+01 0.061749 0.142182 Vib (V=0) 7 0.114150D+01 0.057474 0.132340 Vib (V=0) 8 0.107305D+01 0.030620 0.070506 Vib (V=0) 9 0.107228D+01 0.030308 0.069786 Vib (V=0) 10 0.105312D+01 0.022478 0.051757 Vib (V=0) 11 0.105290D+01 0.022388 0.051549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840856D+08 7.924722 18.247346 Rotational 0.735958D+06 5.866853 13.508928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017400 0.000036335 0.000007167 2 6 0.000027943 0.000015151 -0.000007229 3 6 -0.000020413 0.000015151 -0.000020405 4 6 0.000011359 0.000036335 0.000015003 5 6 -0.000035176 -0.000027503 -0.000019611 6 6 0.000040262 -0.000027503 0.000000945 7 6 -0.000033036 -0.000030748 0.000032059 8 8 0.000006026 0.000050287 -0.000022115 9 6 0.000012206 -0.000030748 0.000044387 10 8 0.000000879 0.000009217 0.000019739 11 8 -0.000010771 0.000009217 0.000016564 12 1 0.000000492 -0.000018460 0.000002288 13 1 -0.000001585 -0.000018460 0.000001723 14 8 0.000000136 -0.000023974 -0.000000500 15 1 0.000000570 -0.000008289 -0.000026380 16 1 0.000005693 0.000011141 -0.000009520 17 1 -0.000000076 0.000011141 -0.000011092 18 1 0.000012892 -0.000008289 -0.000023023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050287 RMS 0.000020930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035540 RMS 0.000007818 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 --- 0.00338 0.00631 0.01034 0.01158 0.01560 Eigenvalues --- 0.02423 0.02890 0.03066 0.03484 0.03708 Eigenvalues --- 0.04214 0.04370 0.04378 0.05196 0.05605 Eigenvalues --- 0.05806 0.05939 0.07711 0.07815 0.09383 Eigenvalues --- 0.09928 0.10594 0.12878 0.13097 0.13973 Eigenvalues --- 0.16309 0.18620 0.18729 0.20602 0.21053 Eigenvalues --- 0.22333 0.23123 0.23701 0.24648 0.26139 Eigenvalues --- 0.29743 0.30134 0.31234 0.32664 0.34587 Eigenvalues --- 0.34781 0.35721 0.35801 0.37200 0.37333 Eigenvalues --- 0.53108 0.93600 0.94876 Angle between quadratic step and forces= 61.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014312 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.39D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87777 0.00000 0.00000 -0.00004 -0.00004 2.87773 R2 2.99908 0.00003 0.00000 0.00021 0.00021 2.99929 R3 2.71081 -0.00001 0.00000 -0.00008 -0.00008 2.71074 R4 2.05675 0.00000 0.00000 -0.00002 -0.00002 2.05673 R5 2.52682 -0.00001 0.00000 -0.00002 -0.00002 2.52680 R6 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R7 2.87777 0.00000 0.00000 -0.00004 -0.00004 2.87773 R8 2.04700 0.00000 0.00000 0.00000 0.00000 2.04700 R9 2.99908 0.00003 0.00000 0.00021 0.00021 2.99929 R10 2.71081 -0.00001 0.00000 -0.00008 -0.00008 2.71074 R11 2.05675 0.00000 0.00000 -0.00002 -0.00002 2.05673 R12 2.90280 -0.00001 0.00000 -0.00013 -0.00013 2.90267 R13 2.86394 0.00001 0.00000 0.00005 0.00005 2.86399 R14 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R15 2.86394 0.00001 0.00000 0.00005 0.00005 2.86399 R16 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R17 2.63299 -0.00001 0.00000 -0.00004 -0.00004 2.63295 R18 2.26249 0.00000 0.00000 0.00000 0.00000 2.26249 R19 2.63299 -0.00001 0.00000 -0.00004 -0.00004 2.63295 R20 2.26249 0.00000 0.00000 0.00000 0.00000 2.26249 A1 1.88374 -0.00001 0.00000 -0.00011 -0.00011 1.88364 A2 1.78584 0.00000 0.00000 0.00001 0.00001 1.78585 A3 2.06841 0.00001 0.00000 0.00019 0.00019 2.06860 A4 1.73421 0.00000 0.00000 -0.00001 -0.00001 1.73420 A5 2.00761 0.00000 0.00000 -0.00007 -0.00007 2.00754 A6 1.94239 0.00000 0.00000 -0.00003 -0.00003 1.94236 A7 1.83849 0.00000 0.00000 0.00001 0.00001 1.83850 A8 2.19005 0.00000 0.00000 -0.00005 -0.00005 2.19001 A9 2.24956 0.00000 0.00000 0.00000 0.00000 2.24957 A10 1.83849 0.00000 0.00000 0.00001 0.00001 1.83850 A11 2.24956 0.00000 0.00000 0.00000 0.00000 2.24957 A12 2.19005 0.00000 0.00000 -0.00005 -0.00005 2.19001 A13 1.88374 -0.00001 0.00000 -0.00011 -0.00011 1.88364 A14 1.78584 0.00000 0.00000 0.00001 0.00001 1.78585 A15 2.06841 0.00001 0.00000 0.00019 0.00019 2.06860 A16 1.73421 0.00000 0.00000 -0.00001 -0.00001 1.73420 A17 2.00761 0.00000 0.00000 -0.00007 -0.00007 2.00754 A18 1.94239 0.00000 0.00000 -0.00003 -0.00003 1.94236 A19 1.76310 0.00000 0.00000 0.00001 0.00001 1.76311 A20 2.02156 -0.00001 0.00000 -0.00008 -0.00008 2.02149 A21 1.91902 0.00000 0.00000 -0.00001 -0.00001 1.91901 A22 1.82773 0.00001 0.00000 0.00004 0.00004 1.82778 A23 2.00306 0.00000 0.00000 0.00001 0.00001 2.00307 A24 1.92567 0.00000 0.00000 0.00002 0.00002 1.92570 A25 1.76310 0.00000 0.00000 0.00001 0.00001 1.76311 A26 2.02156 -0.00001 0.00000 -0.00008 -0.00008 2.02149 A27 1.91902 0.00000 0.00000 -0.00001 -0.00001 1.91901 A28 1.82773 0.00001 0.00000 0.00004 0.00004 1.82778 A29 2.00306 0.00000 0.00000 0.00001 0.00001 2.00307 A30 1.92567 0.00000 0.00000 0.00002 0.00002 1.92570 A31 1.90962 -0.00003 0.00000 -0.00011 -0.00011 1.90952 A32 2.25332 0.00001 0.00000 0.00004 0.00004 2.25335 A33 2.12019 0.00002 0.00000 0.00007 0.00007 2.12025 A34 1.94980 0.00004 0.00000 0.00013 0.00013 1.94994 A35 1.90962 -0.00003 0.00000 -0.00011 -0.00011 1.90952 A36 2.25332 0.00001 0.00000 0.00004 0.00004 2.25335 A37 2.12019 0.00002 0.00000 0.00007 0.00007 2.12025 A38 1.68665 0.00001 0.00000 0.00007 0.00007 1.68673 D1 1.26920 0.00000 0.00000 0.00002 0.00002 1.26922 D2 -1.77209 0.00000 0.00000 0.00034 0.00034 -1.77175 D3 -0.54984 0.00000 0.00000 0.00007 0.00007 -0.54978 D4 2.69206 0.00000 0.00000 0.00039 0.00039 2.69244 D5 -2.69298 0.00000 0.00000 -0.00002 -0.00002 -2.69300 D6 0.54892 0.00000 0.00000 0.00030 0.00030 0.54922 D7 -1.21724 0.00000 0.00000 -0.00002 -0.00002 -1.21726 D8 0.74537 0.00000 0.00000 0.00000 0.00000 0.74537 D9 2.94275 0.00000 0.00000 -0.00003 -0.00003 2.94272 D10 0.63804 0.00000 0.00000 -0.00004 -0.00004 0.63800 D11 2.60065 0.00000 0.00000 -0.00002 -0.00002 2.60063 D12 -1.48515 0.00000 0.00000 -0.00006 -0.00006 -1.48521 D13 2.71305 -0.00001 0.00000 -0.00012 -0.00012 2.71294 D14 -1.60752 0.00000 0.00000 -0.00009 -0.00009 -1.60762 D15 0.58986 0.00000 0.00000 -0.00013 -0.00013 0.58973 D16 0.85998 0.00000 0.00000 -0.00008 -0.00008 0.85989 D17 -1.07415 0.00000 0.00000 0.00003 0.00003 -1.07412 D18 3.08619 0.00001 0.00000 0.00013 0.00013 3.08633 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.03663 0.00000 0.00000 0.00034 0.00034 -3.03630 D21 3.03663 0.00000 0.00000 -0.00034 -0.00034 3.03630 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.26920 0.00000 0.00000 -0.00002 -0.00002 -1.26922 D24 0.54984 0.00000 0.00000 -0.00007 -0.00007 0.54978 D25 2.69298 0.00000 0.00000 0.00002 0.00002 2.69300 D26 1.77209 0.00000 0.00000 -0.00034 -0.00034 1.77175 D27 -2.69206 0.00000 0.00000 -0.00039 -0.00039 -2.69244 D28 -0.54892 0.00000 0.00000 -0.00030 -0.00030 -0.54922 D29 1.21724 0.00000 0.00000 0.00002 0.00002 1.21726 D30 -0.74537 0.00000 0.00000 0.00000 0.00000 -0.74537 D31 -2.94275 0.00000 0.00000 0.00003 0.00003 -2.94272 D32 -0.63804 0.00000 0.00000 0.00004 0.00004 -0.63800 D33 -2.60065 0.00000 0.00000 0.00002 0.00002 -2.60063 D34 1.48515 0.00000 0.00000 0.00006 0.00006 1.48521 D35 -2.71305 0.00001 0.00000 0.00012 0.00012 -2.71294 D36 1.60752 0.00000 0.00000 0.00009 0.00009 1.60762 D37 -0.58986 0.00000 0.00000 0.00013 0.00013 -0.58973 D38 -0.85998 0.00000 0.00000 0.00008 0.00008 -0.85989 D39 1.07415 0.00000 0.00000 -0.00003 -0.00003 1.07412 D40 -3.08619 -0.00001 0.00000 -0.00013 -0.00013 -3.08633 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.10605 0.00001 0.00000 0.00007 0.00007 -2.10599 D43 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 D44 2.10605 -0.00001 0.00000 -0.00007 -0.00007 2.10599 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.11400 0.00000 0.00000 -0.00006 -0.00006 -2.11406 D47 -2.06313 0.00000 0.00000 0.00000 0.00000 -2.06313 D48 2.11400 0.00000 0.00000 0.00006 0.00006 2.11406 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.91211 0.00000 0.00000 0.00017 0.00017 1.91228 D51 -1.21745 0.00000 0.00000 0.00024 0.00024 -1.21721 D52 -0.01275 0.00000 0.00000 0.00017 0.00017 -0.01258 D53 3.14088 0.00000 0.00000 0.00024 0.00024 3.14112 D54 -2.17707 0.00000 0.00000 0.00012 0.00012 -2.17695 D55 0.97655 0.00000 0.00000 0.00019 0.00019 0.97674 D56 -1.91211 0.00000 0.00000 -0.00017 -0.00017 -1.91228 D57 1.21745 0.00000 0.00000 -0.00024 -0.00024 1.21721 D58 0.01275 0.00000 0.00000 -0.00017 -0.00017 0.01258 D59 -3.14088 0.00000 0.00000 -0.00024 -0.00024 -3.14112 D60 2.17707 0.00000 0.00000 -0.00012 -0.00012 2.17695 D61 -0.97655 0.00000 0.00000 -0.00019 -0.00019 -0.97674 D62 -0.02196 0.00000 0.00000 0.00029 0.00029 -0.02168 D63 3.13057 0.00000 0.00000 0.00035 0.00035 3.13093 D64 0.02196 0.00000 0.00000 -0.00029 -0.00029 0.02168 D65 -3.13057 0.00000 0.00000 -0.00035 -0.00035 -3.13093 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-3.087476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 -DE/DX = 0.0 ! ! R2 R(1,6) 1.587 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4345 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3371 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5229 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.587 -DE/DX = 0.0 ! ! R10 R(4,14) 1.4345 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0884 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R13 R(5,9) 1.5155 -DE/DX = 0.0 ! ! R14 R(5,13) 1.092 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5155 -DE/DX = 0.0 ! ! R16 R(6,12) 1.092 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3933 -DE/DX = 0.0 ! ! R18 R(7,11) 1.1973 -DE/DX = 0.0 ! ! R19 R(8,9) 1.3933 -DE/DX = 0.0 ! ! R20 R(9,10) 1.1973 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.9304 -DE/DX = 0.0 ! ! A2 A(2,1,14) 102.321 -DE/DX = 0.0 ! ! A3 A(2,1,18) 118.5114 -DE/DX = 0.0 ! ! A4 A(6,1,14) 99.3629 -DE/DX = 0.0 ! ! A5 A(6,1,18) 115.0277 -DE/DX = 0.0 ! ! A6 A(14,1,18) 111.2907 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.3376 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.4807 -DE/DX = 0.0 ! ! A9 A(3,2,17) 128.8905 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.3376 -DE/DX = 0.0 ! ! A11 A(2,3,16) 128.8905 -DE/DX = 0.0 ! ! A12 A(4,3,16) 125.4807 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.9304 -DE/DX = 0.0 ! ! A14 A(3,4,14) 102.321 -DE/DX = 0.0 ! ! A15 A(3,4,15) 118.5114 -DE/DX = 0.0 ! ! A16 A(5,4,14) 99.3629 -DE/DX = 0.0 ! ! A17 A(5,4,15) 115.0277 -DE/DX = 0.0 ! ! A18 A(14,4,15) 111.2907 -DE/DX = 0.0 ! ! A19 A(4,5,6) 101.0184 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.8271 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.9518 -DE/DX = 0.0 ! ! A22 A(6,5,9) 104.7214 -DE/DX = 0.0 ! ! A23 A(6,5,13) 114.7667 -DE/DX = 0.0 ! ! A24 A(9,5,13) 110.333 -DE/DX = 0.0 ! ! A25 A(1,6,5) 101.0184 -DE/DX = 0.0 ! ! A26 A(1,6,7) 115.8271 -DE/DX = 0.0 ! ! A27 A(1,6,12) 109.9518 -DE/DX = 0.0 ! ! A28 A(5,6,7) 104.7214 -DE/DX = 0.0 ! ! A29 A(5,6,12) 114.7667 -DE/DX = 0.0 ! ! A30 A(7,6,12) 110.333 -DE/DX = 0.0 ! ! A31 A(6,7,8) 109.4133 -DE/DX = 0.0 ! ! A32 A(6,7,11) 129.1054 -DE/DX = 0.0 ! ! A33 A(8,7,11) 121.4777 -DE/DX = 0.0 ! ! A34 A(7,8,9) 111.7154 -DE/DX = 0.0 ! ! A35 A(5,9,8) 109.4133 -DE/DX = 0.0 ! ! A36 A(5,9,10) 129.1054 -DE/DX = 0.0 ! ! A37 A(8,9,10) 121.4777 -DE/DX = 0.0 ! ! A38 A(1,14,4) 96.6382 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 72.7196 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -101.5333 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -31.5036 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 154.2435 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -154.2965 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) 31.4506 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -69.7428 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 42.7063 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) 168.6073 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) 36.557 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) 149.0061 -DE/DX = 0.0 ! ! D12 D(14,1,6,12) -85.0929 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 155.4465 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) -92.1044 -DE/DX = 0.0 ! ! D15 D(18,1,6,12) 33.7966 -DE/DX = 0.0 ! ! D16 D(2,1,14,4) 49.273 -DE/DX = 0.0 ! ! D17 D(6,1,14,4) -61.5443 -DE/DX = 0.0 ! ! D18 D(18,1,14,4) 176.8258 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) -173.9864 -DE/DX = 0.0 ! ! D21 D(17,2,3,4) 173.9864 -DE/DX = 0.0 ! ! D22 D(17,2,3,16) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -72.7196 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) 31.5036 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) 154.2965 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) 101.5333 -DE/DX = 0.0 ! ! D27 D(16,3,4,14) -154.2435 -DE/DX = 0.0 ! ! D28 D(16,3,4,15) -31.4506 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 69.7428 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -42.7063 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -168.6073 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) -36.557 -DE/DX = 0.0 ! ! D33 D(14,4,5,9) -149.0061 -DE/DX = 0.0 ! ! D34 D(14,4,5,13) 85.0929 -DE/DX = 0.0 ! ! D35 D(15,4,5,6) -155.4465 -DE/DX = 0.0 ! ! D36 D(15,4,5,9) 92.1044 -DE/DX = 0.0 ! ! D37 D(15,4,5,13) -33.7966 -DE/DX = 0.0 ! ! D38 D(3,4,14,1) -49.273 -DE/DX = 0.0 ! ! D39 D(5,4,14,1) 61.5443 -DE/DX = 0.0 ! ! D40 D(15,4,14,1) -176.8258 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -120.668 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) 118.2087 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) 120.668 -DE/DX = 0.0 ! ! D45 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D46 D(9,5,6,12) -121.1232 -DE/DX = 0.0 ! ! D47 D(13,5,6,1) -118.2087 -DE/DX = 0.0 ! ! D48 D(13,5,6,7) 121.1232 -DE/DX = 0.0 ! ! D49 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D50 D(4,5,9,8) 109.5559 -DE/DX = 0.0 ! ! D51 D(4,5,9,10) -69.7549 -DE/DX = 0.0 ! ! D52 D(6,5,9,8) -0.7302 -DE/DX = 0.0 ! ! D53 D(6,5,9,10) 179.959 -DE/DX = 0.0 ! ! D54 D(13,5,9,8) -124.7369 -DE/DX = 0.0 ! ! D55 D(13,5,9,10) 55.9523 -DE/DX = 0.0 ! ! D56 D(1,6,7,8) -109.5559 -DE/DX = 0.0 ! ! D57 D(1,6,7,11) 69.7549 -DE/DX = 0.0 ! ! D58 D(5,6,7,8) 0.7302 -DE/DX = 0.0 ! ! D59 D(5,6,7,11) -179.959 -DE/DX = 0.0 ! ! D60 D(12,6,7,8) 124.7369 -DE/DX = 0.0 ! ! D61 D(12,6,7,11) -55.9523 -DE/DX = 0.0 ! ! D62 D(6,7,8,9) -1.2585 -DE/DX = 0.0 ! ! D63 D(11,7,8,9) 179.3686 -DE/DX = 0.0 ! ! D64 D(7,8,9,5) 1.2585 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 20:02:38 2018.