Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152148/Gau-8401.inp" -scrdir="/scratch/webmo-13362/152148/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8402. 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 27-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------------------------------------------- 2-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 Br 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42755 B2 1.36667 B3 1.38516 B4 1.40932 B5 1.40133 B6 1.39408 B7 1.40661 B8 1.35627 B9 0.97134 B10 1.08454 B11 1.89235 B12 1.48003 B13 1.21706 B14 1.11175 B15 1.08526 B16 1.08697 B17 1.09275 B18 1.09275 A1 116.36139 A2 126.57558 A3 121.19065 A4 118.75685 A5 120.15276 A6 119.31684 A7 120.46964 A8 107.31263 A9 120.738 A10 116.7173 A11 126.30692 A12 127.27716 A13 112.59743 A14 117.97131 A15 105.88327 A16 110.67182 A17 110.67182 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 -61.07492 D16 61.07492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4275 estimate D2E/DX2 ! ! R2 R(1,17) 1.087 estimate D2E/DX2 ! ! R3 R(1,18) 1.0928 estimate D2E/DX2 ! ! R4 R(1,19) 1.0928 estimate D2E/DX2 ! ! R5 R(2,3) 1.3667 estimate D2E/DX2 ! ! R6 R(3,4) 1.3852 estimate D2E/DX2 ! ! R7 R(3,8) 1.4066 estimate D2E/DX2 ! ! R8 R(4,5) 1.4093 estimate D2E/DX2 ! ! R9 R(4,16) 1.0853 estimate D2E/DX2 ! ! R10 R(5,6) 1.4013 estimate D2E/DX2 ! ! R11 R(5,13) 1.48 estimate D2E/DX2 ! ! R12 R(6,7) 1.3941 estimate D2E/DX2 ! ! R13 R(6,12) 1.8924 estimate D2E/DX2 ! ! R14 R(7,8) 1.3885 estimate D2E/DX2 ! ! R15 R(7,11) 1.0845 estimate D2E/DX2 ! ! R16 R(8,9) 1.3563 estimate D2E/DX2 ! ! R17 R(9,10) 0.9713 estimate D2E/DX2 ! ! R18 R(13,14) 1.2171 estimate D2E/DX2 ! ! R19 R(13,15) 1.1117 estimate D2E/DX2 ! ! A1 A(2,1,17) 105.8833 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.6718 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.6718 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.7938 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.7938 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.9501 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.3614 estimate D2E/DX2 ! ! A8 A(2,3,4) 126.5756 estimate D2E/DX2 ! ! A9 A(2,3,8) 114.1076 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.3168 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.1906 estimate D2E/DX2 ! ! A12 A(3,4,16) 120.838 estimate D2E/DX2 ! ! A13 A(5,4,16) 117.9713 estimate D2E/DX2 ! ! A14 A(4,5,6) 118.7568 estimate D2E/DX2 ! ! A15 A(4,5,13) 114.9362 estimate D2E/DX2 ! ! A16 A(6,5,13) 126.3069 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.1528 estimate D2E/DX2 ! ! A18 A(5,6,12) 123.1299 estimate D2E/DX2 ! ! A19 A(7,6,12) 116.7173 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.5517 estimate D2E/DX2 ! ! A21 A(6,7,11) 120.738 estimate D2E/DX2 ! ! A22 A(8,7,11) 118.7103 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0312 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.4696 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.4991 estimate D2E/DX2 ! ! A26 A(8,9,10) 107.3126 estimate D2E/DX2 ! ! A27 A(5,13,14) 127.2772 estimate D2E/DX2 ! ! A28 A(5,13,15) 112.5974 estimate D2E/DX2 ! ! A29 A(14,13,15) 120.1254 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -61.0749 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 61.0749 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,16) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D16 D(16,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(16,4,5,13) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D20 D(13,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,13,14) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,13,15) 0.0 estimate D2E/DX2 ! ! D24 D(6,5,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(6,5,13,15) 180.0 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,11) 180.0 estimate D2E/DX2 ! ! D28 D(12,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(12,6,7,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(11,7,8,3) 180.0 estimate D2E/DX2 ! ! D33 D(11,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.427546 3 6 0 1.224548 0.000000 2.034389 4 6 0 2.458045 0.000000 1.404181 5 6 0 3.656509 0.000000 2.145707 6 6 0 3.583426 0.000000 3.545126 7 6 0 2.343096 0.000000 4.181565 8 6 0 1.169231 0.000000 3.439906 9 8 0 -0.025879 0.000000 4.081144 10 1 0 -0.719025 0.000000 3.400668 11 1 0 2.275475 0.000000 5.263991 12 35 0 5.112051 0.000000 4.660613 13 6 0 4.893284 0.000000 1.332758 14 8 0 6.041201 0.000000 1.737125 15 1 0 4.686488 0.000000 0.240415 16 1 0 2.529497 0.000000 0.321274 17 1 0 -1.045466 0.000000 -0.297479 18 1 0 0.494500 0.894859 -0.385758 19 1 0 0.494500 -0.894859 -0.385758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427546 0.000000 3 C 2.374501 1.366666 0.000000 4 C 2.830849 2.458156 1.385164 0.000000 5 C 4.239589 3.726367 2.434508 1.409318 0.000000 6 C 5.040720 4.162342 2.801185 2.418704 1.401327 7 C 4.793285 3.615898 2.421056 2.779762 2.422761 8 C 3.633188 2.327379 1.406605 2.409402 2.803838 9 O 4.081226 2.653723 2.398494 3.651850 4.160036 10 H 3.475850 2.100049 2.375751 3.752297 4.551947 11 H 5.734753 4.460504 3.396289 3.864126 3.410418 12 Br 6.917686 6.048618 4.691453 4.200964 2.905745 13 C 5.071536 4.894202 3.735226 2.436286 1.480033 14 O 6.285993 6.049128 4.825817 3.598591 2.419441 15 H 4.692651 4.834507 3.899151 2.514023 2.165870 16 H 2.549818 2.760833 2.153522 1.085262 2.144461 17 H 1.086965 2.017105 3.254316 3.894899 5.298842 18 H 1.092754 2.081677 2.681577 2.803598 4.148179 19 H 1.092754 2.081677 2.681577 2.803598 4.148179 6 7 8 9 10 6 C 0.000000 7 C 1.394085 0.000000 8 C 2.416487 1.388530 0.000000 9 O 3.648890 2.371103 1.356272 0.000000 10 H 4.304876 3.160124 1.888663 0.971339 0.000000 11 H 2.159915 1.084537 2.133322 2.587539 3.526897 12 Br 1.892354 2.810088 4.127463 5.170504 5.965644 13 C 2.571050 3.823500 4.278860 5.634872 5.981159 14 O 3.051151 4.432974 5.160964 6.504143 6.961898 15 H 3.483943 4.585209 4.754771 6.079276 6.261531 16 H 3.391753 3.864789 3.402381 4.546050 4.476110 17 H 6.016000 5.616421 4.344299 4.495764 3.712526 18 H 5.078789 5.007846 3.986445 4.585279 4.075590 19 H 5.078789 5.007846 3.986445 4.585279 4.075590 11 12 13 14 15 11 H 0.000000 12 Br 2.900039 0.000000 13 C 4.723083 3.335037 0.000000 14 O 5.159406 3.067588 1.217056 0.000000 15 H 5.572190 4.440636 1.111745 2.018759 0.000000 16 H 4.949241 5.049697 2.571106 3.786383 2.158506 17 H 6.477546 7.905548 6.158444 7.372955 5.757138 18 H 5.991020 6.898435 4.806597 6.006105 4.331932 19 H 5.991020 6.898435 4.806597 6.006105 4.331932 16 17 18 19 16 H 0.000000 17 H 3.628115 0.000000 18 H 2.332784 1.783273 0.000000 19 H 2.332784 1.783273 1.789718 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 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 0.419300 -4.256887 0.000000 2 8 0 1.347105 -3.171960 0.000000 3 6 0 0.810861 -1.914893 0.000000 4 6 0 -0.536181 -1.592161 0.000000 5 6 0 -0.965067 -0.249688 0.000000 6 6 0 0.000000 0.766364 0.000000 7 6 0 1.356284 0.443926 0.000000 8 6 0 1.766389 -0.882660 0.000000 9 8 0 3.091425 -1.172061 0.000000 10 1 0 3.175950 -2.139715 0.000000 11 1 0 2.111177 1.222615 0.000000 12 35 0 -0.436758 2.607626 0.000000 13 6 0 -2.433368 -0.063707 0.000000 14 8 0 -3.042968 0.989675 0.000000 15 1 0 -2.986151 -1.028284 0.000000 16 1 0 -1.294298 -2.368725 0.000000 17 1 0 1.020508 -5.162449 0.000000 18 1 0 -0.207233 -4.228671 0.894859 19 1 0 -0.207233 -4.228671 -0.894859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598561 0.4063494 0.3078543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 956.2479800065 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.03D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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. SCF Done: E(RB3LYP) = -3109.01976153 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.81836 -62.47253 -56.29252 -56.28858 -56.28816 Alpha occ. eigenvalues -- -19.19450 -19.18244 -19.12156 -10.26766 -10.26567 Alpha occ. eigenvalues -- -10.26255 -10.25402 -10.24964 -10.21066 -10.20721 Alpha occ. eigenvalues -- -10.19993 -8.69095 -6.52247 -6.50979 -6.50847 Alpha occ. eigenvalues -- -2.63284 -2.62930 -2.62836 -2.61819 -2.61818 Alpha occ. eigenvalues -- -1.11520 -1.08542 -1.04767 -0.89573 -0.82154 Alpha occ. eigenvalues -- -0.79335 -0.76690 -0.72197 -0.66984 -0.64322 Alpha occ. eigenvalues -- -0.60165 -0.57922 -0.53449 -0.52168 -0.50714 Alpha occ. eigenvalues -- -0.49179 -0.47687 -0.46095 -0.44798 -0.44015 Alpha occ. eigenvalues -- -0.43492 -0.41229 -0.40938 -0.38382 -0.37871 Alpha occ. eigenvalues -- -0.37687 -0.36331 -0.30980 -0.29895 -0.26649 Alpha occ. eigenvalues -- -0.25582 -0.24032 Alpha virt. eigenvalues -- -0.07460 -0.03657 -0.01608 -0.01484 -0.00644 Alpha virt. eigenvalues -- 0.01135 0.01720 0.01987 0.03345 0.03447 Alpha virt. eigenvalues -- 0.04022 0.05111 0.05432 0.06455 0.06585 Alpha virt. eigenvalues -- 0.07066 0.08278 0.08637 0.09581 0.10246 Alpha virt. eigenvalues -- 0.10305 0.10890 0.11001 0.11791 0.12134 Alpha virt. eigenvalues -- 0.13007 0.13793 0.14502 0.14691 0.15096 Alpha virt. eigenvalues -- 0.15651 0.16338 0.16706 0.17239 0.17767 Alpha virt. eigenvalues -- 0.17996 0.19002 0.19625 0.20515 0.20917 Alpha virt. eigenvalues -- 0.20959 0.21324 0.21975 0.22832 0.23178 Alpha virt. eigenvalues -- 0.23475 0.24932 0.25452 0.25687 0.26374 Alpha virt. eigenvalues -- 0.27292 0.27358 0.27965 0.28722 0.29305 Alpha virt. eigenvalues -- 0.30267 0.30727 0.31079 0.31674 0.33212 Alpha virt. eigenvalues -- 0.34185 0.34935 0.35929 0.36021 0.36525 Alpha virt. eigenvalues -- 0.36907 0.37261 0.37729 0.40192 0.40510 Alpha virt. eigenvalues -- 0.41577 0.43619 0.43914 0.44001 0.45478 Alpha virt. eigenvalues -- 0.48050 0.48615 0.50149 0.50161 0.50754 Alpha virt. eigenvalues -- 0.51800 0.52393 0.52684 0.53708 0.54569 Alpha virt. eigenvalues -- 0.55740 0.56773 0.57784 0.58886 0.58950 Alpha virt. eigenvalues -- 0.59237 0.60439 0.61301 0.62257 0.63507 Alpha virt. eigenvalues -- 0.64944 0.65391 0.65936 0.67014 0.68238 Alpha virt. eigenvalues -- 0.69504 0.70253 0.70630 0.71124 0.72109 Alpha virt. eigenvalues -- 0.72684 0.75295 0.77279 0.77348 0.79245 Alpha virt. eigenvalues -- 0.79710 0.81112 0.81988 0.83173 0.84116 Alpha virt. eigenvalues -- 0.85007 0.85359 0.87102 0.88301 0.90959 Alpha virt. eigenvalues -- 0.92834 0.94132 0.95218 0.96611 0.98278 Alpha virt. eigenvalues -- 0.99823 1.01661 1.02015 1.04274 1.04544 Alpha virt. eigenvalues -- 1.06799 1.06826 1.08576 1.09323 1.10492 Alpha virt. eigenvalues -- 1.10812 1.12516 1.12807 1.14540 1.17189 Alpha virt. eigenvalues -- 1.18127 1.18864 1.19865 1.21564 1.21824 Alpha virt. eigenvalues -- 1.23609 1.24546 1.26203 1.27917 1.31126 Alpha virt. eigenvalues -- 1.32875 1.32956 1.34256 1.34991 1.36224 Alpha virt. eigenvalues -- 1.37636 1.39847 1.41451 1.45287 1.48617 Alpha virt. eigenvalues -- 1.49892 1.54956 1.55823 1.56064 1.57745 Alpha virt. eigenvalues -- 1.61709 1.64854 1.65305 1.66498 1.68336 Alpha virt. eigenvalues -- 1.70237 1.73386 1.74062 1.78179 1.78407 Alpha virt. eigenvalues -- 1.80720 1.81613 1.82868 1.84060 1.85682 Alpha virt. eigenvalues -- 1.87554 1.88934 1.91567 1.92615 1.96184 Alpha virt. eigenvalues -- 1.98640 2.00151 2.01802 2.04876 2.05523 Alpha virt. eigenvalues -- 2.09650 2.11818 2.13440 2.14176 2.18100 Alpha virt. eigenvalues -- 2.20063 2.21946 2.23548 2.26008 2.27908 Alpha virt. eigenvalues -- 2.30834 2.33020 2.36702 2.37529 2.40087 Alpha virt. eigenvalues -- 2.42643 2.49581 2.52962 2.54414 2.58521 Alpha virt. eigenvalues -- 2.59417 2.61004 2.62057 2.65406 2.69157 Alpha virt. eigenvalues -- 2.70380 2.72233 2.72397 2.78762 2.82313 Alpha virt. eigenvalues -- 2.82503 2.85443 2.87161 2.88079 2.88933 Alpha virt. eigenvalues -- 2.90591 2.99927 3.02661 3.05726 3.06181 Alpha virt. eigenvalues -- 3.08064 3.09183 3.09554 3.15900 3.16150 Alpha virt. eigenvalues -- 3.18581 3.22341 3.25212 3.26936 3.28015 Alpha virt. eigenvalues -- 3.31883 3.34202 3.34587 3.36244 3.36713 Alpha virt. eigenvalues -- 3.40508 3.41439 3.42841 3.43730 3.45456 Alpha virt. eigenvalues -- 3.46887 3.47965 3.51469 3.55264 3.56349 Alpha virt. eigenvalues -- 3.57294 3.59048 3.60771 3.61227 3.61791 Alpha virt. eigenvalues -- 3.64851 3.66988 3.67106 3.69970 3.73176 Alpha virt. eigenvalues -- 3.75683 3.81743 3.85457 3.90464 3.93356 Alpha virt. eigenvalues -- 3.96199 3.98332 3.99443 4.04064 4.05542 Alpha virt. eigenvalues -- 4.07336 4.13598 4.14554 4.19439 4.22591 Alpha virt. eigenvalues -- 4.38657 4.47026 4.60577 4.74988 4.82429 Alpha virt. eigenvalues -- 4.96927 5.02854 5.04490 5.19932 5.25088 Alpha virt. eigenvalues -- 5.43749 5.59816 5.83032 5.99425 6.03764 Alpha virt. eigenvalues -- 6.20305 6.25252 6.28383 6.43999 6.45155 Alpha virt. eigenvalues -- 6.79339 6.81897 6.87832 6.89614 6.97128 Alpha virt. eigenvalues -- 7.00835 7.01317 7.01918 7.02626 7.06520 Alpha virt. eigenvalues -- 7.23654 7.24885 7.28225 7.33613 7.42685 Alpha virt. eigenvalues -- 7.50454 7.57174 7.73605 7.93703 23.66354 Alpha virt. eigenvalues -- 23.93978 23.97336 24.02037 24.05947 24.13051 Alpha virt. eigenvalues -- 24.14682 24.17114 48.14264 49.96543 50.00503 Alpha virt. eigenvalues -- 50.04540 289.77905 289.94196 290.158211020.98839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836031 0.225420 -0.017438 -0.030921 -0.210394 0.002592 2 O 0.225420 8.593734 0.295736 0.211130 -0.002333 -0.012962 3 C -0.017438 0.295736 10.061347 -0.023533 -1.184065 -1.551456 4 C -0.030921 0.211130 -0.023533 20.370688 -7.721636 -1.554603 5 C -0.210394 -0.002333 -1.184065 -7.721636 15.513208 0.104653 6 C 0.002592 -0.012962 -1.551456 -1.554603 0.104653 10.843993 7 C 0.004351 0.021973 -0.520229 -4.297301 1.225718 -1.647333 8 C 0.087161 -0.637288 -0.984963 -0.573179 -1.509368 0.532226 9 O 0.002293 -0.008018 0.048525 -0.003712 0.007481 -0.067277 10 H 0.002589 0.033756 -0.139790 -0.031139 -0.003828 0.008988 11 H 0.000013 -0.000896 0.048148 -0.043640 0.011762 -0.098358 12 Br 0.001097 -0.000939 0.031460 0.220837 -0.043088 -0.163237 13 C -0.009297 -0.011693 -0.510410 -0.580848 -0.506421 -0.332161 14 O -0.000581 -0.000081 0.048276 0.002276 0.228296 -0.315844 15 H 0.003446 -0.000150 0.137129 0.475214 -0.428290 -0.159364 16 H 0.000366 -0.010459 -0.069408 0.487303 -0.038745 -0.008511 17 H 0.401435 -0.045619 0.013447 -0.008868 -0.000807 -0.000809 18 H 0.417470 -0.041053 -0.015738 -0.000631 0.008684 0.000195 19 H 0.417470 -0.041053 -0.015738 -0.000631 0.008684 0.000195 7 8 9 10 11 12 1 C 0.004351 0.087161 0.002293 0.002589 0.000013 0.001097 2 O 0.021973 -0.637288 -0.008018 0.033756 -0.000896 -0.000939 3 C -0.520229 -0.984963 0.048525 -0.139790 0.048148 0.031460 4 C -4.297301 -0.573179 -0.003712 -0.031139 -0.043640 0.220837 5 C 1.225718 -1.509368 0.007481 -0.003828 0.011762 -0.043088 6 C -1.647333 0.532226 -0.067277 0.008988 -0.098358 -0.163237 7 C 11.416797 -1.125835 -0.199127 0.076357 0.498019 0.107792 8 C -1.125835 9.823083 0.291002 0.071893 -0.072702 0.066708 9 O -0.199127 0.291002 8.106754 0.270823 -0.000306 -0.001206 10 H 0.076357 0.071893 0.270823 0.396043 0.000262 0.000117 11 H 0.498019 -0.072702 -0.000306 0.000262 0.533308 -0.002899 12 Br 0.107792 0.066708 -0.001206 0.000117 -0.002899 34.898752 13 C 0.670984 -0.026930 0.002311 0.000133 -0.007229 -0.055765 14 O -0.028925 -0.013130 -0.000036 0.000002 0.000306 -0.044142 15 H -0.038705 0.009503 -0.000040 0.000001 0.000044 0.001919 16 H -0.006069 -0.039191 -0.000148 -0.000076 0.000066 -0.000014 17 H 0.001894 0.009781 0.000041 0.000179 -0.000001 -0.000009 18 H 0.000720 0.001243 0.000104 0.000000 -0.000002 0.000009 19 H 0.000720 0.001243 0.000104 0.000000 -0.000002 0.000009 13 14 15 16 17 18 1 C -0.009297 -0.000581 0.003446 0.000366 0.401435 0.417470 2 O -0.011693 -0.000081 -0.000150 -0.010459 -0.045619 -0.041053 3 C -0.510410 0.048276 0.137129 -0.069408 0.013447 -0.015738 4 C -0.580848 0.002276 0.475214 0.487303 -0.008868 -0.000631 5 C -0.506421 0.228296 -0.428290 -0.038745 -0.000807 0.008684 6 C -0.332161 -0.315844 -0.159364 -0.008511 -0.000809 0.000195 7 C 0.670984 -0.028925 -0.038705 -0.006069 0.001894 0.000720 8 C -0.026930 -0.013130 0.009503 -0.039191 0.009781 0.001243 9 O 0.002311 -0.000036 -0.000040 -0.000148 0.000041 0.000104 10 H 0.000133 0.000002 0.000001 -0.000076 0.000179 0.000000 11 H -0.007229 0.000306 0.000044 0.000066 -0.000001 -0.000002 12 Br -0.055765 -0.044142 0.001919 -0.000014 -0.000009 0.000009 13 C 6.476801 0.418737 0.319282 0.008352 -0.000019 0.001295 14 O 0.418737 8.136434 -0.065565 0.000140 0.000000 -0.000007 15 H 0.319282 -0.065565 0.658649 0.012116 0.000001 0.000035 16 H 0.008352 0.000140 0.012116 0.565930 -0.000006 -0.000208 17 H -0.000019 0.000000 0.000001 -0.000006 0.534137 -0.025103 18 H 0.001295 -0.000007 0.000035 -0.000208 -0.025103 0.555457 19 H 0.001295 -0.000007 0.000035 -0.000208 -0.025103 -0.046824 19 1 C 0.417470 2 O -0.041053 3 C -0.015738 4 C -0.000631 5 C 0.008684 6 C 0.000195 7 C 0.000720 8 C 0.001243 9 O 0.000104 10 H 0.000000 11 H -0.000002 12 Br 0.000009 13 C 0.001295 14 O -0.000007 15 H 0.000035 16 H -0.000208 17 H -0.025103 18 H -0.046824 19 H 0.555457 Mulliken charges: 1 1 C -0.133103 2 O -0.569204 3 C 0.348700 4 C -0.896807 5 C 0.540489 6 C 0.419076 7 C -0.161802 8 C 0.088744 9 O -0.449570 10 H 0.313688 11 H 0.134106 12 Br -0.017401 13 C 0.141583 14 O -0.366147 15 H 0.074741 16 H 0.098772 17 H 0.145427 18 H 0.144353 19 H 0.144353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301031 2 O -0.569204 3 C 0.348700 4 C -0.798035 5 C 0.540489 6 C 0.419076 7 C -0.027696 8 C 0.088744 9 O -0.135882 12 Br -0.017401 13 C 0.216324 14 O -0.366147 Electronic spatial extent (au): = 3197.8031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8668 Y= -6.0259 Z= 0.0000 Tot= 6.3085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.0170 YY= -66.0552 ZZ= -83.6067 XY= 5.1943 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7907 YY= 14.1711 ZZ= -3.3804 XY= 5.1943 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.5530 YYY= -6.1020 ZZZ= 0.0000 XYY= 10.9541 XXY= -6.3241 XXZ= 0.0000 XZZ= -4.2153 YZZ= 22.0202 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1445.5893 YYYY= -1957.8617 ZZZZ= -98.2032 XXXY= 317.2705 XXXZ= 0.0000 YYYX= 234.9622 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -577.0016 XXZZ= -237.7015 YYZZ= -413.8117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 97.5072 N-N= 9.562479800065D+02 E-N=-9.315972977876D+03 KE= 3.104114950814D+03 Symmetry A' KE= 2.706133770610D+03 Symmetry A" KE= 3.979811802045D+02 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 -0.003301066 0.000000000 0.001141290 2 8 0.002388727 0.000000000 -0.004320567 3 6 0.003917031 0.000000000 0.000479018 4 6 -0.004057960 0.000000000 0.003897729 5 6 0.002662097 0.000000000 -0.002637693 6 6 -0.009339385 0.000000000 -0.002823177 7 6 0.001760482 0.000000000 0.000119670 8 6 0.002074420 0.000000000 0.002444360 9 8 0.001165318 0.000000000 -0.004951753 10 1 0.000463673 0.000000000 0.002695861 11 1 0.000147106 0.000000000 -0.002204738 12 35 0.004088818 0.000000000 0.003621665 13 6 0.011153313 0.000000000 0.006652307 14 8 -0.013180038 0.000000000 -0.005795655 15 1 0.000657430 0.000000000 0.000552927 16 1 -0.000015536 0.000000000 0.002359034 17 1 0.000002555 0.000000000 -0.000544477 18 1 -0.000293493 0.000044484 -0.000342902 19 1 -0.000293493 -0.000044484 -0.000342902 ------------------------------------------------------------------- Cartesian Forces: Max 0.013180038 RMS 0.003396274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014359844 RMS 0.002379653 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01030 0.01030 0.01327 0.01721 0.02026 Eigenvalues --- 0.02090 0.02116 0.02133 0.02135 0.02149 Eigenvalues --- 0.02168 0.02204 0.02211 0.02270 0.10148 Eigenvalues --- 0.10669 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18630 0.22000 Eigenvalues --- 0.23000 0.23967 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.32416 0.34496 Eigenvalues --- 0.34496 0.34566 0.35166 0.35366 0.35452 Eigenvalues --- 0.41344 0.41418 0.42166 0.44941 0.45391 Eigenvalues --- 0.46971 0.47734 0.51623 0.53104 0.53708 Eigenvalues --- 0.96700 RFO step: Lambda=-1.16475080D-03 EMin= 1.03007670D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02958567 RMS(Int)= 0.00032774 Iteration 2 RMS(Cart)= 0.00050052 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000199 ClnCor: largest displacement from symmetrization is 1.30D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69767 0.00007 0.00000 0.00018 0.00018 2.69785 R2 2.05407 0.00015 0.00000 0.00042 0.00042 2.05449 R3 2.06501 0.00002 0.00000 0.00006 0.00006 2.06507 R4 2.06501 0.00002 0.00000 0.00006 0.00006 2.06507 R5 2.58262 0.00331 0.00000 0.00639 0.00639 2.58901 R6 2.61758 -0.00521 0.00000 -0.01085 -0.01085 2.60673 R7 2.65810 -0.00053 0.00000 -0.00127 -0.00127 2.65683 R8 2.66322 -0.00058 0.00000 -0.00129 -0.00129 2.66194 R9 2.05085 -0.00235 0.00000 -0.00664 -0.00664 2.04421 R10 2.64812 -0.00057 0.00000 -0.00117 -0.00117 2.64696 R11 2.79686 -0.00191 0.00000 -0.00552 -0.00552 2.79134 R12 2.63444 -0.00458 0.00000 -0.00974 -0.00974 2.62470 R13 3.57603 0.00544 0.00000 0.02901 0.02901 3.60504 R14 2.62394 -0.00249 0.00000 -0.00523 -0.00523 2.61871 R15 2.04948 -0.00221 0.00000 -0.00621 -0.00621 2.04326 R16 2.56298 -0.00250 0.00000 -0.00465 -0.00465 2.55833 R17 1.83556 -0.00222 0.00000 -0.00418 -0.00418 1.83138 R18 2.29990 -0.01436 0.00000 -0.01483 -0.01483 2.28507 R19 2.10089 -0.00066 0.00000 -0.00203 -0.00203 2.09887 A1 1.84801 0.00050 0.00000 0.00267 0.00267 1.85068 A2 1.93159 0.00040 0.00000 0.00270 0.00269 1.93428 A3 1.93159 0.00040 0.00000 0.00270 0.00269 1.93428 A4 1.91626 -0.00057 0.00000 -0.00399 -0.00399 1.91227 A5 1.91626 -0.00057 0.00000 -0.00399 -0.00399 1.91227 A6 1.91899 -0.00015 0.00000 -0.00014 -0.00015 1.91884 A7 2.03089 0.01053 0.00000 0.04194 0.04194 2.07283 A8 2.20916 0.00186 0.00000 0.00763 0.00763 2.21679 A9 1.99155 -0.00025 0.00000 -0.00078 -0.00078 1.99078 A10 2.08247 -0.00162 0.00000 -0.00686 -0.00686 2.07561 A11 2.11518 0.00174 0.00000 0.00759 0.00759 2.12277 A12 2.10902 -0.00073 0.00000 -0.00293 -0.00293 2.10609 A13 2.05899 -0.00101 0.00000 -0.00466 -0.00467 2.05432 A14 2.07270 -0.00151 0.00000 -0.00594 -0.00593 2.06677 A15 2.00602 0.00063 0.00000 0.00249 0.00249 2.00851 A16 2.20447 0.00087 0.00000 0.00344 0.00344 2.20791 A17 2.09706 0.00051 0.00000 0.00219 0.00219 2.09925 A18 2.14902 0.00065 0.00000 0.00252 0.00252 2.15154 A19 2.03710 -0.00116 0.00000 -0.00471 -0.00471 2.03239 A20 2.10402 -0.00025 0.00000 -0.00117 -0.00117 2.10285 A21 2.10728 0.00011 0.00000 0.00049 0.00049 2.10776 A22 2.07189 0.00014 0.00000 0.00068 0.00068 2.07257 A23 2.09494 0.00113 0.00000 0.00418 0.00417 2.09911 A24 2.10259 -0.00064 0.00000 -0.00240 -0.00239 2.10020 A25 2.08565 -0.00049 0.00000 -0.00178 -0.00178 2.08387 A26 1.87296 0.00294 0.00000 0.01823 0.01823 1.89119 A27 2.22141 0.00130 0.00000 0.00587 0.00587 2.22728 A28 1.96520 -0.00008 0.00000 0.00059 0.00059 1.96578 A29 2.09658 -0.00122 0.00000 -0.00646 -0.00646 2.09012 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06596 -0.00018 0.00000 -0.00175 -0.00176 -1.06771 D3 1.06596 0.00018 0.00000 0.00175 0.00176 1.06771 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014360 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.107895 0.001800 NO RMS Displacement 0.029540 0.001200 NO Predicted change in Energy=-5.847296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039328 0.000000 -0.011988 2 8 0 0.016985 0.000000 1.414541 3 6 0 1.243047 0.000000 2.025935 4 6 0 2.477720 0.000000 1.410799 5 6 0 3.673730 0.000000 2.154989 6 6 0 3.588856 0.000000 3.553124 7 6 0 2.349164 0.000000 4.179459 8 6 0 1.183175 0.000000 3.430591 9 8 0 -0.013366 0.000000 4.063909 10 1 0 -0.713418 0.000000 3.393734 11 1 0 2.274465 0.000000 5.258124 12 35 0 5.117449 0.000000 4.694502 13 6 0 4.912119 0.000000 1.349844 14 8 0 6.052978 0.000000 1.750625 15 1 0 4.711642 0.000000 0.257416 16 1 0 2.556701 0.000000 0.331936 17 1 0 -1.095246 0.000000 -0.270867 18 1 0 0.437404 0.894840 -0.419630 19 1 0 0.437404 -0.894840 -0.419630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427640 0.000000 3 C 2.407824 1.370048 0.000000 4 C 2.891341 2.460738 1.379423 0.000000 5 C 4.299139 3.730958 2.434107 1.408637 0.000000 6 C 5.086624 4.163147 2.799129 2.413333 1.400709 7 C 4.824223 3.617158 2.420984 2.771643 2.419288 8 C 3.653199 2.329046 1.405931 2.399042 2.798218 9 O 4.075979 2.649541 2.394141 3.639299 4.151946 10 H 3.471792 2.109666 2.387180 3.757045 4.558679 11 H 5.755669 4.457504 3.392767 3.852690 3.404026 12 Br 6.981647 6.064064 4.704491 4.213178 2.921207 13 C 5.135311 4.895562 3.730843 2.435163 1.477114 14 O 6.342160 6.045342 4.817803 3.591372 2.413365 15 H 4.758602 4.835157 3.893431 2.514100 2.162878 16 H 2.618712 2.760831 2.143669 1.081751 2.138054 17 H 1.087189 2.019322 3.277639 3.948935 5.350506 18 H 1.092788 2.083668 2.725910 2.883418 4.231218 19 H 1.092788 2.083668 2.725910 2.883418 4.231218 6 7 8 9 10 6 C 0.000000 7 C 1.388932 0.000000 8 C 2.408799 1.385761 0.000000 9 O 3.638256 2.365355 1.353811 0.000000 10 H 4.305225 3.161767 1.896951 0.969126 0.000000 11 H 2.152823 1.081248 2.128565 2.580760 3.521845 12 Br 1.907706 2.815789 4.132309 5.169421 5.974195 13 C 2.570110 3.817782 4.270191 5.623749 5.985328 14 O 3.053015 4.429161 5.151433 6.492443 6.963039 15 H 3.481715 4.578616 4.745431 6.067544 6.266399 16 H 3.382513 3.853116 3.389430 4.531320 4.479763 17 H 6.046794 5.627554 4.346492 4.467745 3.684440 18 H 5.149287 5.060354 4.022575 4.594132 4.082508 19 H 5.149287 5.060354 4.022575 4.594132 4.082508 11 12 13 14 15 11 H 0.000000 12 Br 2.898315 0.000000 13 C 4.715068 3.350954 0.000000 14 O 5.155551 3.088952 1.209207 0.000000 15 H 5.562995 4.455605 1.110672 2.007201 0.000000 16 H 4.934266 5.058598 2.565957 3.773146 2.156229 17 H 6.474928 7.953142 6.222149 7.428562 5.830868 18 H 6.034270 6.989843 4.894370 6.086494 4.419076 19 H 6.034270 6.989843 4.894370 6.086494 4.419076 16 17 18 19 16 H 0.000000 17 H 3.701362 0.000000 18 H 2.420125 1.780978 0.000000 19 H 2.420125 1.780978 1.789680 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 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 0.440802 -4.303135 0.000000 2 8 0 1.325043 -3.182298 0.000000 3 6 0 0.790488 -1.920839 0.000000 4 6 0 -0.547683 -1.586013 0.000000 5 6 0 -0.973099 -0.243151 0.000000 6 6 0 0.000000 0.764353 0.000000 7 6 0 1.349263 0.434778 0.000000 8 6 0 1.748821 -0.892131 0.000000 9 8 0 3.069826 -1.188357 0.000000 10 1 0 3.166385 -2.152661 0.000000 11 1 0 2.107018 1.206079 0.000000 12 35 0 -0.420081 2.625233 0.000000 13 6 0 -2.437573 -0.050327 0.000000 14 8 0 -3.044238 0.995684 0.000000 15 1 0 -2.995123 -1.010915 0.000000 16 1 0 -1.308821 -2.354683 0.000000 17 1 0 1.075123 -5.186095 0.000000 18 1 0 -0.186450 -4.303157 0.894840 19 1 0 -0.186450 -4.303157 -0.894840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624461 0.4026073 0.3058538 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 954.4159921114 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.03D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/152148/Gau-8402.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002008 Ang= 0.23 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.02025199 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0016 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 0.001287132 0.000000000 0.001935764 2 8 0.000501647 0.000000000 -0.000600149 3 6 -0.000159990 0.000000000 -0.001320783 4 6 -0.001557670 0.000000000 0.001108795 5 6 0.001229733 0.000000000 -0.000192130 6 6 -0.002181613 0.000000000 -0.001271956 7 6 0.001361733 0.000000000 0.000840615 8 6 -0.002295194 0.000000000 0.000386721 9 8 0.000699832 0.000000000 -0.000284684 10 1 0.000715100 0.000000000 0.000123066 11 1 -0.000203852 0.000000000 -0.000021355 12 35 0.000135614 0.000000000 -0.000100366 13 6 0.003034823 0.000000000 0.001225915 14 8 -0.002219467 0.000000000 -0.000401190 15 1 -0.000498997 0.000000000 -0.000562641 16 1 -0.000241995 0.000000000 -0.000905528 17 1 -0.000034609 0.000000000 0.000308146 18 1 0.000213887 0.000090910 -0.000134120 19 1 0.000213887 -0.000090910 -0.000134120 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034823 RMS 0.000898327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003740178 RMS 0.000770375 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.90D-04 DEPred=-5.85D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 5.0454D-01 1.9068D-01 Trust test= 8.39D-01 RLast= 6.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.01030 0.01327 0.01719 0.02026 Eigenvalues --- 0.02090 0.02116 0.02133 0.02135 0.02149 Eigenvalues --- 0.02168 0.02204 0.02211 0.02270 0.10111 Eigenvalues --- 0.10649 0.15850 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16250 0.17880 0.21984 Eigenvalues --- 0.22983 0.23214 0.24515 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.31343 0.32808 0.34464 Eigenvalues --- 0.34496 0.34613 0.35166 0.35358 0.36131 Eigenvalues --- 0.41354 0.41979 0.42183 0.44871 0.45547 Eigenvalues --- 0.46004 0.47064 0.52808 0.53365 0.54666 Eigenvalues --- 0.90775 RFO step: Lambda=-1.02700912D-04 EMin= 1.03007670D-02 Quartic linear search produced a step of -0.12688. Iteration 1 RMS(Cart)= 0.01071542 RMS(Int)= 0.00002913 Iteration 2 RMS(Cart)= 0.00004892 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 4.20D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69785 -0.00205 -0.00002 -0.00429 -0.00431 2.69354 R2 2.05449 -0.00004 -0.00005 -0.00001 -0.00006 2.05443 R3 2.06507 0.00022 -0.00001 0.00056 0.00055 2.06562 R4 2.06507 0.00022 -0.00001 0.00056 0.00055 2.06562 R5 2.58901 -0.00256 -0.00081 -0.00298 -0.00379 2.58523 R6 2.60673 -0.00114 0.00138 -0.00442 -0.00304 2.60369 R7 2.65683 0.00031 0.00016 0.00038 0.00054 2.65736 R8 2.66194 0.00000 0.00016 -0.00036 -0.00019 2.66175 R9 2.04421 0.00089 0.00084 0.00079 0.00163 2.04584 R10 2.64696 -0.00054 0.00015 -0.00132 -0.00117 2.64578 R11 2.79134 0.00013 0.00070 -0.00084 -0.00014 2.79120 R12 2.62470 -0.00041 0.00124 -0.00278 -0.00155 2.62315 R13 3.60504 0.00005 -0.00368 0.00620 0.00252 3.60756 R14 2.61871 0.00030 0.00066 -0.00048 0.00018 2.61889 R15 2.04326 -0.00001 0.00079 -0.00133 -0.00054 2.04272 R16 2.55833 -0.00133 0.00059 -0.00314 -0.00255 2.55578 R17 1.83138 -0.00060 0.00053 -0.00188 -0.00135 1.83003 R18 2.28507 -0.00223 0.00188 -0.00518 -0.00330 2.28177 R19 2.09887 0.00065 0.00026 0.00131 0.00157 2.10044 A1 1.85068 -0.00045 -0.00034 -0.00190 -0.00224 1.84844 A2 1.93428 0.00011 -0.00034 0.00114 0.00079 1.93507 A3 1.93428 0.00011 -0.00034 0.00114 0.00079 1.93507 A4 1.91227 0.00019 0.00051 0.00024 0.00075 1.91302 A5 1.91227 0.00019 0.00051 0.00024 0.00075 1.91302 A6 1.91884 -0.00014 0.00002 -0.00087 -0.00085 1.91799 A7 2.07283 -0.00374 -0.00532 -0.00432 -0.00964 2.06319 A8 2.21679 -0.00199 -0.00097 -0.00535 -0.00632 2.21047 A9 1.99078 0.00105 0.00010 0.00350 0.00360 1.99437 A10 2.07561 0.00094 0.00087 0.00185 0.00272 2.07834 A11 2.12277 0.00006 -0.00096 0.00159 0.00062 2.12339 A12 2.10609 -0.00035 0.00037 -0.00234 -0.00197 2.10413 A13 2.05432 0.00029 0.00059 0.00075 0.00135 2.05567 A14 2.06677 -0.00096 0.00075 -0.00477 -0.00402 2.06275 A15 2.00851 0.00101 -0.00032 0.00413 0.00381 2.01232 A16 2.20791 -0.00005 -0.00044 0.00064 0.00021 2.20812 A17 2.09925 0.00136 -0.00028 0.00528 0.00500 2.10426 A18 2.15154 -0.00098 -0.00032 -0.00293 -0.00325 2.14829 A19 2.03239 -0.00038 0.00060 -0.00235 -0.00175 2.03064 A20 2.10285 -0.00056 0.00015 -0.00214 -0.00199 2.10086 A21 2.10776 0.00048 -0.00006 0.00217 0.00211 2.10987 A22 2.07257 0.00007 -0.00009 -0.00003 -0.00012 2.07245 A23 2.09911 -0.00084 -0.00053 -0.00181 -0.00233 2.09678 A24 2.10020 0.00072 0.00030 0.00189 0.00219 2.10239 A25 2.08387 0.00012 0.00023 -0.00009 0.00014 2.08401 A26 1.89119 -0.00074 -0.00231 -0.00031 -0.00263 1.88856 A27 2.22728 -0.00026 -0.00075 0.00017 -0.00058 2.22670 A28 1.96578 -0.00028 -0.00007 -0.00160 -0.00167 1.96411 A29 2.09012 0.00054 0.00082 0.00143 0.00225 2.09237 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06771 0.00001 0.00022 -0.00023 -0.00001 -1.06772 D3 1.06771 -0.00001 -0.00022 0.00023 0.00001 1.06772 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003740 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.039460 0.001800 NO RMS Displacement 0.010717 0.001200 NO Predicted change in Energy=-6.134808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023450 0.000000 -0.009064 2 8 0 0.014992 0.000000 1.415776 3 6 0 1.237520 0.000000 2.029753 4 6 0 2.468608 0.000000 1.411052 5 6 0 3.667572 0.000000 2.150280 6 6 0 3.582842 0.000000 3.547802 7 6 0 2.347075 0.000000 4.180052 8 6 0 1.178697 0.000000 3.434737 9 8 0 -0.014779 0.000000 4.070946 10 1 0 -0.714530 0.000000 3.401491 11 1 0 2.275598 0.000000 5.258649 12 35 0 5.116295 0.000000 4.684885 13 6 0 4.905668 0.000000 1.344824 14 8 0 6.044761 0.000000 1.745359 15 1 0 4.702899 0.000000 0.251972 16 1 0 2.541773 0.000000 0.330913 17 1 0 -1.076629 0.000000 -0.278739 18 1 0 0.458285 0.894812 -0.411638 19 1 0 0.458285 -0.894812 -0.411638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425359 0.000000 3 C 2.397253 1.368043 0.000000 4 C 2.868289 2.453621 1.377813 0.000000 5 C 4.276261 3.725699 2.433039 1.408535 0.000000 6 C 5.065238 4.156331 2.793745 2.409817 1.400089 7 C 4.813323 3.616605 2.419689 2.771665 2.421505 8 C 3.647592 2.330325 1.406215 2.399828 2.800773 9 O 4.080019 2.655337 2.394728 3.638990 4.153152 10 H 3.479867 2.115482 2.385825 3.754226 4.557230 11 H 5.747558 4.458476 3.391663 3.852435 3.405811 12 Br 6.960613 6.058908 4.700492 4.210490 2.919422 13 C 5.111674 4.891190 3.731546 2.437959 1.477038 14 O 6.316739 6.038770 4.815647 3.591745 2.411429 15 H 4.733552 4.830209 3.894787 2.517047 2.162285 16 H 2.587654 2.749828 2.141760 1.082614 2.139513 17 H 1.087157 2.015693 3.268703 3.927353 5.329876 18 H 1.093080 2.082460 2.714458 2.857321 4.202812 19 H 1.093080 2.082460 2.714458 2.857321 4.202812 6 7 8 9 10 6 C 0.000000 7 C 1.388113 0.000000 8 C 2.406802 1.385858 0.000000 9 O 3.635458 2.364373 1.352459 0.000000 10 H 4.299862 3.159048 1.893518 0.968412 0.000000 11 H 2.153110 1.080963 2.128343 2.580012 3.519929 12 Br 1.909041 2.814860 4.131289 5.167673 5.970395 13 C 2.569627 3.819020 4.272944 5.625170 5.984689 14 O 3.051204 4.427258 5.150979 6.490484 6.959223 15 H 3.480952 4.580362 4.748684 6.069683 6.266419 16 H 3.381154 3.854060 3.389941 4.530321 4.475707 17 H 6.029352 5.621616 4.344698 4.477420 3.698001 18 H 5.122568 5.044980 4.014260 4.595437 4.088537 19 H 5.122568 5.044980 4.014260 4.595437 4.088537 11 12 13 14 15 11 H 0.000000 12 Br 2.898062 0.000000 13 C 4.715432 3.346696 0.000000 14 O 5.152650 3.082671 1.207462 0.000000 15 H 5.564046 4.452147 1.111504 2.007685 0.000000 16 H 4.934920 5.058185 2.572161 3.777775 2.162568 17 H 6.473028 7.936616 6.198696 7.403457 5.803844 18 H 6.021251 6.962204 4.864674 6.054919 4.388373 19 H 6.021251 6.962204 4.864674 6.054919 4.388373 16 17 18 19 16 H 0.000000 17 H 3.669402 0.000000 18 H 2.385999 1.781660 0.000000 19 H 2.385999 1.781660 1.789624 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 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 0.438477 -4.286302 0.000000 2 8 0 1.333236 -3.176773 0.000000 3 6 0 0.800809 -1.916590 0.000000 4 6 0 -0.537538 -1.589178 0.000000 5 6 0 -0.970802 -0.248935 0.000000 6 6 0 0.000000 0.759921 0.000000 7 6 0 1.350694 0.439789 0.000000 8 6 0 1.756729 -0.885253 0.000000 9 8 0 3.077799 -1.174946 0.000000 10 1 0 3.176307 -2.138334 0.000000 11 1 0 2.104583 1.214472 0.000000 12 35 0 -0.429868 2.619935 0.000000 13 6 0 -2.435595 -0.059138 0.000000 14 8 0 -3.042931 0.984465 0.000000 15 1 0 -2.989970 -1.022521 0.000000 16 1 0 -1.293711 -2.363940 0.000000 17 1 0 1.065278 -5.174577 0.000000 18 1 0 -0.189296 -4.280335 0.894812 19 1 0 -0.189296 -4.280335 -0.894812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615599 0.4040295 0.3066215 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 955.1850907423 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.02D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/152148/Gau-8402.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001511 Ang= -0.17 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.02031460 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0016 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 -0.000113491 0.000000000 0.000673225 2 8 0.000001660 0.000000000 -0.000164489 3 6 -0.000244242 0.000000000 -0.000060461 4 6 0.000228212 0.000000000 0.000020381 5 6 0.000362418 0.000000000 0.000217406 6 6 -0.000354705 0.000000000 -0.000427761 7 6 0.000554833 0.000000000 0.000302228 8 6 -0.000759320 0.000000000 0.000113559 9 8 0.000193240 0.000000000 -0.000159684 10 1 -0.000195904 0.000000000 -0.000055716 11 1 -0.000049625 0.000000000 0.000149257 12 35 -0.000021767 0.000000000 0.000011126 13 6 0.000407005 0.000000000 0.000047407 14 8 0.000193301 0.000000000 0.000124334 15 1 -0.000292252 0.000000000 -0.000289796 16 1 0.000027456 0.000000000 -0.000162662 17 1 -0.000000415 0.000000000 -0.000143462 18 1 0.000031798 0.000002136 -0.000097446 19 1 0.000031798 -0.000002136 -0.000097446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759320 RMS 0.000216577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548749 RMS 0.000156351 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.26D-05 DEPred=-6.13D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 5.0454D-01 5.6008D-02 Trust test= 1.02D+00 RLast= 1.87D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01030 0.01030 0.01327 0.01718 0.02026 Eigenvalues --- 0.02090 0.02116 0.02133 0.02135 0.02149 Eigenvalues --- 0.02168 0.02203 0.02211 0.02270 0.10110 Eigenvalues --- 0.10657 0.15141 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16306 0.17992 0.21698 Eigenvalues --- 0.22338 0.23036 0.24374 0.25000 0.25000 Eigenvalues --- 0.25000 0.25277 0.32235 0.32411 0.34477 Eigenvalues --- 0.34496 0.34695 0.35166 0.35502 0.35806 Eigenvalues --- 0.40813 0.41447 0.42286 0.44918 0.45435 Eigenvalues --- 0.46634 0.49047 0.52942 0.53281 0.54935 Eigenvalues --- 0.92317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.60768252D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01664 -0.01664 Iteration 1 RMS(Cart)= 0.00092199 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.72D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69354 -0.00034 -0.00007 -0.00100 -0.00107 2.69246 R2 2.05443 0.00004 0.00000 0.00011 0.00011 2.05454 R3 2.06562 0.00005 0.00001 0.00017 0.00018 2.06580 R4 2.06562 0.00005 0.00001 0.00017 0.00018 2.06580 R5 2.58523 -0.00003 -0.00006 -0.00015 -0.00022 2.58501 R6 2.60369 0.00055 -0.00005 0.00097 0.00092 2.60461 R7 2.65736 0.00005 0.00001 0.00017 0.00018 2.65754 R8 2.66175 0.00022 0.00000 0.00048 0.00047 2.66222 R9 2.04584 0.00016 0.00003 0.00048 0.00051 2.04636 R10 2.64578 -0.00009 -0.00002 -0.00028 -0.00030 2.64548 R11 2.79120 0.00033 0.00000 0.00091 0.00091 2.79210 R12 2.62315 0.00016 -0.00003 0.00020 0.00017 2.62333 R13 3.60756 -0.00001 0.00004 0.00025 0.00029 3.60785 R14 2.61889 0.00052 0.00000 0.00110 0.00110 2.61999 R15 2.04272 0.00015 -0.00001 0.00037 0.00036 2.04308 R16 2.55578 -0.00010 -0.00004 -0.00032 -0.00036 2.55542 R17 1.83003 0.00018 -0.00002 0.00025 0.00023 1.83026 R18 2.28177 0.00022 -0.00005 0.00000 -0.00006 2.28171 R19 2.10044 0.00034 0.00003 0.00111 0.00114 2.10157 A1 1.84844 0.00019 -0.00004 0.00119 0.00115 1.84959 A2 1.93507 0.00006 0.00001 0.00041 0.00042 1.93549 A3 1.93507 0.00006 0.00001 0.00041 0.00042 1.93549 A4 1.91302 -0.00009 0.00001 -0.00050 -0.00049 1.91253 A5 1.91302 -0.00009 0.00001 -0.00050 -0.00049 1.91253 A6 1.91799 -0.00012 -0.00001 -0.00095 -0.00096 1.91703 A7 2.06319 0.00004 -0.00016 0.00010 -0.00006 2.06313 A8 2.21047 0.00022 -0.00011 0.00065 0.00055 2.21102 A9 1.99437 -0.00031 0.00006 -0.00118 -0.00112 1.99325 A10 2.07834 0.00010 0.00005 0.00053 0.00058 2.07891 A11 2.12339 0.00008 0.00001 0.00045 0.00046 2.12385 A12 2.10413 -0.00003 -0.00003 -0.00019 -0.00022 2.10391 A13 2.05567 -0.00006 0.00002 -0.00026 -0.00024 2.05543 A14 2.06275 -0.00028 -0.00007 -0.00141 -0.00148 2.06127 A15 2.01232 0.00003 0.00006 0.00033 0.00039 2.01271 A16 2.20812 0.00025 0.00000 0.00109 0.00109 2.20921 A17 2.10426 0.00037 0.00008 0.00162 0.00170 2.10595 A18 2.14829 -0.00015 -0.00005 -0.00068 -0.00074 2.14755 A19 2.03064 -0.00022 -0.00003 -0.00093 -0.00096 2.02968 A20 2.10086 -0.00005 -0.00003 -0.00032 -0.00035 2.10051 A21 2.10987 0.00006 0.00004 0.00043 0.00047 2.11034 A22 2.07245 -0.00001 0.00000 -0.00011 -0.00012 2.07233 A23 2.09678 -0.00022 -0.00004 -0.00086 -0.00090 2.09588 A24 2.10239 -0.00004 0.00004 -0.00013 -0.00009 2.10230 A25 2.08401 0.00026 0.00000 0.00099 0.00099 2.08501 A26 1.88856 0.00018 -0.00004 0.00115 0.00110 1.88966 A27 2.22670 0.00009 -0.00001 0.00044 0.00043 2.22713 A28 1.96411 -0.00029 -0.00003 -0.00183 -0.00186 1.96225 A29 2.09237 0.00020 0.00004 0.00140 0.00143 2.09381 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06772 0.00003 0.00000 0.00032 0.00032 -1.06740 D3 1.06772 -0.00003 0.00000 -0.00032 -0.00032 1.06740 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.003354 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-3.411959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023838 0.000000 -0.007865 2 8 0 0.015080 0.000000 1.416394 3 6 0 1.237751 0.000000 2.029829 4 6 0 2.469364 0.000000 1.411087 5 6 0 3.668772 0.000000 2.150070 6 6 0 3.582423 0.000000 3.547334 7 6 0 2.346912 0.000000 4.180283 8 6 0 1.177910 0.000000 3.434864 9 8 0 -0.015915 0.000000 4.070009 10 1 0 -0.715946 0.000000 3.400669 11 1 0 2.275489 0.000000 5.259074 12 35 0 5.115513 0.000000 4.685164 13 6 0 4.907330 0.000000 1.344445 14 8 0 6.046536 0.000000 1.744569 15 1 0 4.702499 0.000000 0.251366 16 1 0 2.542466 0.000000 0.330672 17 1 0 -1.076855 0.000000 -0.278403 18 1 0 0.457996 0.894587 -0.411074 19 1 0 0.457996 -0.894587 -0.411074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424791 0.000000 3 C 2.396624 1.367928 0.000000 4 C 2.868708 2.454290 1.378300 0.000000 5 C 4.276922 3.726627 2.433993 1.408785 0.000000 6 C 5.064046 4.155339 2.792903 2.408828 1.399930 7 C 4.812592 3.616148 2.419647 2.771902 2.422619 8 C 3.646448 2.329462 1.406309 2.400735 2.802694 9 O 4.077882 2.653796 2.394581 3.639571 4.154888 10 H 3.478092 2.114650 2.386658 3.755614 4.559579 11 H 5.746961 4.458211 3.391891 3.852868 3.406926 12 Br 6.959703 6.057993 4.699771 4.209713 2.918863 13 C 5.113235 4.892780 3.733036 2.438877 1.477517 14 O 6.318265 6.040378 4.817239 3.592683 2.412093 15 H 4.733441 4.830030 3.894535 2.516315 2.161866 16 H 2.588537 2.750722 2.142291 1.082885 2.139807 17 H 1.087215 2.016100 3.268843 3.928110 5.330897 18 H 1.093173 2.082330 2.714094 2.857649 4.203430 19 H 1.093173 2.082330 2.714094 2.857649 4.203430 6 7 8 9 10 6 C 0.000000 7 C 1.388205 0.000000 8 C 2.407142 1.386440 0.000000 9 O 3.636101 2.365399 1.352268 0.000000 10 H 4.300871 3.160522 1.894165 0.968534 0.000000 11 H 2.153632 1.081153 2.128949 2.581552 3.521698 12 Br 1.909194 2.814260 4.131340 5.168169 5.971251 13 C 2.570622 3.820696 4.275328 5.627348 5.987428 14 O 3.053165 4.429439 5.153700 6.493150 6.962316 15 H 3.481088 4.580958 4.749461 6.070047 6.267189 16 H 3.380595 3.854574 3.390873 4.530778 4.476843 17 H 6.028693 5.621571 4.344228 4.475967 3.696732 18 H 5.121652 5.044685 4.013701 4.594016 4.087519 19 H 5.121652 5.044685 4.013701 4.594016 4.087519 11 12 13 14 15 11 H 0.000000 12 Br 2.897431 0.000000 13 C 4.717087 3.347200 0.000000 14 O 5.154856 3.084462 1.207431 0.000000 15 H 5.564846 4.452993 1.112105 2.009003 0.000000 16 H 4.935628 5.057882 2.572998 3.778573 2.161488 17 H 6.473165 7.936147 6.200332 7.405074 5.803584 18 H 6.021141 6.961637 4.866077 6.056307 4.388042 19 H 6.021141 6.961637 4.866077 6.056307 4.388042 16 17 18 19 16 H 0.000000 17 H 3.670212 0.000000 18 H 2.386521 1.781476 0.000000 19 H 2.386521 1.781476 1.789173 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 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 0.438964 -4.285661 0.000000 2 8 0 1.333110 -3.176367 0.000000 3 6 0 0.800364 -1.916442 0.000000 4 6 0 -0.538371 -1.588570 0.000000 5 6 0 -0.971982 -0.248175 0.000000 6 6 0 0.000000 0.759324 0.000000 7 6 0 1.350917 0.439737 0.000000 8 6 0 1.757209 -0.885835 0.000000 9 8 0 3.077822 -1.176713 0.000000 10 1 0 3.176509 -2.140207 0.000000 11 1 0 2.104977 1.214517 0.000000 12 35 0 -0.428896 2.619720 0.000000 13 6 0 -2.437214 -0.058041 0.000000 14 8 0 -3.044784 0.985390 0.000000 15 1 0 -2.990275 -1.022873 0.000000 16 1 0 -1.294763 -2.363497 0.000000 17 1 0 1.064982 -5.174557 0.000000 18 1 0 -0.189295 -4.280041 0.894587 19 1 0 -0.189295 -4.280041 -0.894587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608674 0.4040553 0.3065952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 955.1156785621 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.02D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/152148/Gau-8402.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 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') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -3109.02031830 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0016 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 -0.000044740 0.000000000 0.000205262 2 8 -0.000045596 0.000000000 -0.000188546 3 6 0.000063270 0.000000000 0.000025709 4 6 0.000052093 0.000000000 -0.000088078 5 6 -0.000010954 0.000000000 0.000169009 6 6 -0.000123495 0.000000000 -0.000063986 7 6 0.000060845 0.000000000 0.000057998 8 6 -0.000208511 0.000000000 0.000061554 9 8 0.000156468 0.000000000 0.000000073 10 1 0.000004245 0.000000000 -0.000055523 11 1 0.000015044 0.000000000 0.000006978 12 35 0.000051959 0.000000000 0.000015079 13 6 0.000021533 0.000000000 -0.000061401 14 8 0.000031715 0.000000000 0.000029901 15 1 -0.000028572 0.000000000 -0.000004051 16 1 -0.000015491 0.000000000 0.000002914 17 1 0.000001790 0.000000000 -0.000039144 18 1 0.000009198 0.000008294 -0.000036874 19 1 0.000009198 -0.000008294 -0.000036874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208511 RMS 0.000065134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168799 RMS 0.000037124 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.69D-06 DEPred=-3.41D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-03 DXNew= 5.0454D-01 1.6139D-02 Trust test= 1.08D+00 RLast= 5.38D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01030 0.01030 0.01327 0.01718 0.02026 Eigenvalues --- 0.02090 0.02116 0.02133 0.02135 0.02149 Eigenvalues --- 0.02168 0.02203 0.02211 0.02270 0.10085 Eigenvalues --- 0.10648 0.13585 0.15969 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16625 0.17936 0.21688 Eigenvalues --- 0.22215 0.23203 0.24280 0.24849 0.25000 Eigenvalues --- 0.25000 0.26624 0.31876 0.32569 0.34194 Eigenvalues --- 0.34496 0.34594 0.35158 0.35476 0.35941 Eigenvalues --- 0.39692 0.41451 0.42291 0.44901 0.45285 Eigenvalues --- 0.46571 0.49029 0.52974 0.54154 0.55146 Eigenvalues --- 0.92241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.09372854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07716 -0.07488 -0.00229 Iteration 1 RMS(Cart)= 0.00024914 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.24D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69246 -0.00010 -0.00009 -0.00028 -0.00037 2.69209 R2 2.05454 0.00001 0.00001 0.00003 0.00004 2.05457 R3 2.06580 0.00002 0.00001 0.00007 0.00009 2.06588 R4 2.06580 0.00002 0.00001 0.00007 0.00009 2.06588 R5 2.58501 0.00011 -0.00003 0.00021 0.00018 2.58519 R6 2.60461 0.00002 0.00006 0.00000 0.00007 2.60468 R7 2.65754 0.00008 0.00001 0.00020 0.00021 2.65775 R8 2.66222 0.00002 0.00004 0.00003 0.00006 2.66228 R9 2.04636 0.00000 0.00004 -0.00001 0.00003 2.04639 R10 2.64548 -0.00005 -0.00003 -0.00014 -0.00017 2.64532 R11 2.79210 0.00004 0.00007 0.00011 0.00018 2.79228 R12 2.62333 -0.00003 0.00001 -0.00011 -0.00010 2.62323 R13 3.60785 0.00005 0.00003 0.00034 0.00036 3.60822 R14 2.61999 0.00007 0.00009 0.00015 0.00023 2.62022 R15 2.04308 0.00001 0.00003 0.00000 0.00003 2.04311 R16 2.55542 -0.00017 -0.00003 -0.00036 -0.00039 2.55503 R17 1.83026 0.00003 0.00001 0.00005 0.00006 1.83033 R18 2.28171 0.00004 -0.00001 0.00000 -0.00001 2.28170 R19 2.10157 0.00001 0.00009 0.00003 0.00012 2.10170 A1 1.84959 0.00004 0.00008 0.00024 0.00033 1.84992 A2 1.93549 0.00003 0.00003 0.00018 0.00021 1.93571 A3 1.93549 0.00003 0.00003 0.00018 0.00021 1.93571 A4 1.91253 -0.00003 -0.00004 -0.00018 -0.00022 1.91231 A5 1.91253 -0.00003 -0.00004 -0.00018 -0.00022 1.91231 A6 1.91703 -0.00003 -0.00008 -0.00023 -0.00031 1.91672 A7 2.06313 0.00009 -0.00003 0.00033 0.00030 2.06343 A8 2.21102 0.00000 0.00003 -0.00009 -0.00007 2.21095 A9 1.99325 0.00001 -0.00008 0.00008 0.00000 1.99325 A10 2.07891 -0.00001 0.00005 0.00001 0.00006 2.07898 A11 2.12385 -0.00003 0.00004 -0.00015 -0.00011 2.12374 A12 2.10391 0.00000 -0.00002 -0.00006 -0.00008 2.10383 A13 2.05543 0.00003 -0.00002 0.00021 0.00019 2.05562 A14 2.06127 0.00004 -0.00012 0.00013 0.00001 2.06127 A15 2.01271 -0.00007 0.00004 -0.00027 -0.00023 2.01248 A16 2.20921 0.00003 0.00008 0.00014 0.00022 2.20944 A17 2.10595 0.00003 0.00014 0.00013 0.00027 2.10623 A18 2.14755 -0.00006 -0.00006 -0.00025 -0.00032 2.14724 A19 2.02968 0.00002 -0.00008 0.00012 0.00004 2.02972 A20 2.10051 -0.00004 -0.00003 -0.00017 -0.00021 2.10030 A21 2.11034 0.00000 0.00004 -0.00004 0.00000 2.11034 A22 2.07233 0.00004 -0.00001 0.00022 0.00021 2.07254 A23 2.09588 0.00000 -0.00007 0.00005 -0.00002 2.09585 A24 2.10230 0.00000 0.00000 0.00001 0.00001 2.10231 A25 2.08501 0.00000 0.00008 -0.00006 0.00002 2.08502 A26 1.88966 -0.00008 0.00008 -0.00054 -0.00046 1.88920 A27 2.22713 0.00000 0.00003 -0.00001 0.00002 2.22715 A28 1.96225 -0.00003 -0.00015 -0.00018 -0.00033 1.96192 A29 2.09381 0.00003 0.00012 0.00019 0.00031 2.09411 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06740 0.00000 0.00002 0.00002 0.00005 -1.06735 D3 1.06740 0.00000 -0.00002 -0.00002 -0.00005 1.06735 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.071953D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4248 -DE/DX = -0.0001 ! ! R2 R(1,17) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3679 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3783 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4063 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3999 -DE/DX = -0.0001 ! ! R11 R(5,13) 1.4775 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3882 -DE/DX = 0.0 ! ! R13 R(6,12) 1.9092 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.3864 -DE/DX = 0.0001 ! ! R15 R(7,11) 1.0812 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3523 -DE/DX = -0.0002 ! ! R17 R(9,10) 0.9685 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2074 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.9738 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8955 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.8955 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.58 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.58 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8378 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2089 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 126.6821 -DE/DX = 0.0 ! ! A9 A(2,3,8) 114.2049 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.113 -DE/DX = 0.0 ! ! A11 A(3,4,5) 121.6877 -DE/DX = 0.0 ! ! A12 A(3,4,16) 120.545 -DE/DX = 0.0 ! ! A13 A(5,4,16) 117.7674 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.1018 -DE/DX = 0.0 ! ! A15 A(4,5,13) 115.3197 -DE/DX = -0.0001 ! ! A16 A(6,5,13) 126.5785 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.6623 -DE/DX = 0.0 ! ! A18 A(5,6,12) 123.0458 -DE/DX = -0.0001 ! ! A19 A(7,6,12) 116.2919 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3502 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.9138 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.736 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.085 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.4529 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4621 -DE/DX = 0.0 ! ! A26 A(8,9,10) 108.2698 -DE/DX = -0.0001 ! ! A27 A(5,13,14) 127.605 -DE/DX = 0.0 ! ! A28 A(5,13,15) 112.4286 -DE/DX = 0.0 ! ! A29 A(14,13,15) 119.9664 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.1575 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.1575 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 180.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023838 0.000000 -0.007865 2 8 0 0.015080 0.000000 1.416394 3 6 0 1.237751 0.000000 2.029829 4 6 0 2.469364 0.000000 1.411087 5 6 0 3.668772 0.000000 2.150070 6 6 0 3.582423 0.000000 3.547334 7 6 0 2.346912 0.000000 4.180283 8 6 0 1.177910 0.000000 3.434864 9 8 0 -0.015915 0.000000 4.070009 10 1 0 -0.715946 0.000000 3.400669 11 1 0 2.275489 0.000000 5.259074 12 35 0 5.115513 0.000000 4.685164 13 6 0 4.907330 0.000000 1.344445 14 8 0 6.046536 0.000000 1.744569 15 1 0 4.702499 0.000000 0.251366 16 1 0 2.542466 0.000000 0.330672 17 1 0 -1.076855 0.000000 -0.278403 18 1 0 0.457996 0.894587 -0.411074 19 1 0 0.457996 -0.894587 -0.411074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424791 0.000000 3 C 2.396624 1.367928 0.000000 4 C 2.868708 2.454290 1.378300 0.000000 5 C 4.276922 3.726627 2.433993 1.408785 0.000000 6 C 5.064046 4.155339 2.792903 2.408828 1.399930 7 C 4.812592 3.616148 2.419647 2.771902 2.422619 8 C 3.646448 2.329462 1.406309 2.400735 2.802694 9 O 4.077882 2.653796 2.394581 3.639571 4.154888 10 H 3.478092 2.114650 2.386658 3.755614 4.559579 11 H 5.746961 4.458211 3.391891 3.852868 3.406926 12 Br 6.959703 6.057993 4.699771 4.209713 2.918863 13 C 5.113235 4.892780 3.733036 2.438877 1.477517 14 O 6.318265 6.040378 4.817239 3.592683 2.412093 15 H 4.733441 4.830030 3.894535 2.516315 2.161866 16 H 2.588537 2.750722 2.142291 1.082885 2.139807 17 H 1.087215 2.016100 3.268843 3.928110 5.330897 18 H 1.093173 2.082330 2.714094 2.857649 4.203430 19 H 1.093173 2.082330 2.714094 2.857649 4.203430 6 7 8 9 10 6 C 0.000000 7 C 1.388205 0.000000 8 C 2.407142 1.386440 0.000000 9 O 3.636101 2.365399 1.352268 0.000000 10 H 4.300871 3.160522 1.894165 0.968534 0.000000 11 H 2.153632 1.081153 2.128949 2.581552 3.521698 12 Br 1.909194 2.814260 4.131340 5.168169 5.971251 13 C 2.570622 3.820696 4.275328 5.627348 5.987428 14 O 3.053165 4.429439 5.153700 6.493150 6.962316 15 H 3.481088 4.580958 4.749461 6.070047 6.267189 16 H 3.380595 3.854574 3.390873 4.530778 4.476843 17 H 6.028693 5.621571 4.344228 4.475967 3.696732 18 H 5.121652 5.044685 4.013701 4.594016 4.087519 19 H 5.121652 5.044685 4.013701 4.594016 4.087519 11 12 13 14 15 11 H 0.000000 12 Br 2.897431 0.000000 13 C 4.717087 3.347200 0.000000 14 O 5.154856 3.084462 1.207431 0.000000 15 H 5.564846 4.452993 1.112105 2.009003 0.000000 16 H 4.935628 5.057882 2.572998 3.778573 2.161488 17 H 6.473165 7.936147 6.200332 7.405074 5.803584 18 H 6.021141 6.961637 4.866077 6.056307 4.388042 19 H 6.021141 6.961637 4.866077 6.056307 4.388042 16 17 18 19 16 H 0.000000 17 H 3.670212 0.000000 18 H 2.386521 1.781476 0.000000 19 H 2.386521 1.781476 1.789173 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 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 0.438964 -4.285661 0.000000 2 8 0 1.333110 -3.176367 0.000000 3 6 0 0.800364 -1.916442 0.000000 4 6 0 -0.538371 -1.588570 0.000000 5 6 0 -0.971982 -0.248175 0.000000 6 6 0 0.000000 0.759324 0.000000 7 6 0 1.350917 0.439737 0.000000 8 6 0 1.757209 -0.885835 0.000000 9 8 0 3.077822 -1.176713 0.000000 10 1 0 3.176509 -2.140207 0.000000 11 1 0 2.104977 1.214517 0.000000 12 35 0 -0.428896 2.619720 0.000000 13 6 0 -2.437214 -0.058041 0.000000 14 8 0 -3.044784 0.985390 0.000000 15 1 0 -2.990275 -1.022873 0.000000 16 1 0 -1.294763 -2.363497 0.000000 17 1 0 1.064982 -5.174557 0.000000 18 1 0 -0.189295 -4.280041 0.894587 19 1 0 -0.189295 -4.280041 -0.894587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608674 0.4040553 0.3065952 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.81742 -62.47154 -56.29156 -56.28757 -56.28717 Alpha occ. eigenvalues -- -19.19325 -19.18232 -19.12143 -10.26758 -10.26447 Alpha occ. eigenvalues -- -10.26199 -10.25412 -10.24947 -10.20938 -10.20649 Alpha occ. eigenvalues -- -10.19889 -8.68987 -6.52139 -6.50866 -6.50741 Alpha occ. eigenvalues -- -2.63172 -2.62819 -2.62730 -2.61709 -2.61708 Alpha occ. eigenvalues -- -1.11471 -1.08615 -1.05303 -0.89661 -0.82012 Alpha occ. eigenvalues -- -0.79385 -0.76746 -0.72160 -0.67123 -0.64392 Alpha occ. eigenvalues -- -0.60261 -0.57954 -0.53452 -0.52278 -0.50636 Alpha occ. eigenvalues -- -0.49321 -0.47668 -0.46148 -0.44906 -0.44125 Alpha occ. eigenvalues -- -0.43582 -0.41422 -0.40855 -0.38150 -0.37748 Alpha occ. eigenvalues -- -0.37690 -0.36358 -0.30879 -0.29794 -0.26679 Alpha occ. eigenvalues -- -0.25617 -0.24058 Alpha virt. eigenvalues -- -0.07358 -0.03534 -0.01694 -0.01577 -0.00729 Alpha virt. eigenvalues -- 0.01139 0.01813 0.01981 0.03401 0.03477 Alpha virt. eigenvalues -- 0.04019 0.05088 0.05456 0.06464 0.06531 Alpha virt. eigenvalues -- 0.07057 0.08273 0.08627 0.09528 0.10234 Alpha virt. eigenvalues -- 0.10297 0.10850 0.11022 0.11751 0.12153 Alpha virt. eigenvalues -- 0.13009 0.13794 0.14615 0.14753 0.15108 Alpha virt. eigenvalues -- 0.15659 0.16386 0.16659 0.17321 0.17764 Alpha virt. eigenvalues -- 0.18012 0.19011 0.19696 0.20647 0.20943 Alpha virt. eigenvalues -- 0.21001 0.21428 0.22015 0.22831 0.23265 Alpha virt. eigenvalues -- 0.23489 0.25031 0.25516 0.25660 0.26483 Alpha virt. eigenvalues -- 0.27223 0.27418 0.27998 0.28788 0.29352 Alpha virt. eigenvalues -- 0.30290 0.30784 0.31168 0.31681 0.33312 Alpha virt. eigenvalues -- 0.34237 0.34936 0.35995 0.36025 0.36511 Alpha virt. eigenvalues -- 0.36903 0.37251 0.37583 0.40320 0.40527 Alpha virt. eigenvalues -- 0.41671 0.43606 0.44007 0.44184 0.45511 Alpha virt. eigenvalues -- 0.47889 0.48833 0.50160 0.50218 0.50939 Alpha virt. eigenvalues -- 0.51825 0.52524 0.52642 0.53688 0.54705 Alpha virt. eigenvalues -- 0.56058 0.56577 0.57748 0.58938 0.59032 Alpha virt. eigenvalues -- 0.59293 0.60472 0.61199 0.62259 0.63499 Alpha virt. eigenvalues -- 0.64765 0.65480 0.65689 0.67146 0.68370 Alpha virt. eigenvalues -- 0.69613 0.70459 0.70594 0.71320 0.72142 Alpha virt. eigenvalues -- 0.72694 0.75421 0.77373 0.77407 0.79236 Alpha virt. eigenvalues -- 0.79681 0.81132 0.82390 0.83189 0.84083 Alpha virt. eigenvalues -- 0.85011 0.85548 0.86977 0.88206 0.90930 Alpha virt. eigenvalues -- 0.92979 0.94106 0.95323 0.96557 0.98134 Alpha virt. eigenvalues -- 0.99850 1.01680 1.01986 1.04162 1.04389 Alpha virt. eigenvalues -- 1.06878 1.07046 1.08724 1.09430 1.10546 Alpha virt. eigenvalues -- 1.10771 1.12202 1.12801 1.14548 1.17361 Alpha virt. eigenvalues -- 1.18301 1.18974 1.19783 1.21769 1.21951 Alpha virt. eigenvalues -- 1.23624 1.24700 1.26448 1.28069 1.31255 Alpha virt. eigenvalues -- 1.33154 1.33343 1.34654 1.35260 1.36158 Alpha virt. eigenvalues -- 1.37792 1.39773 1.41309 1.45507 1.49008 Alpha virt. eigenvalues -- 1.50059 1.54845 1.56042 1.56237 1.58078 Alpha virt. eigenvalues -- 1.62118 1.64865 1.65397 1.66943 1.68338 Alpha virt. eigenvalues -- 1.70453 1.73786 1.74446 1.78370 1.78514 Alpha virt. eigenvalues -- 1.80824 1.81247 1.82725 1.84100 1.85940 Alpha virt. eigenvalues -- 1.87236 1.88925 1.91915 1.92591 1.96239 Alpha virt. eigenvalues -- 1.98858 1.99906 2.01921 2.04707 2.05801 Alpha virt. eigenvalues -- 2.09889 2.11624 2.13070 2.14045 2.17671 Alpha virt. eigenvalues -- 2.20367 2.21816 2.23455 2.25697 2.28065 Alpha virt. eigenvalues -- 2.30655 2.32836 2.36669 2.37317 2.40269 Alpha virt. eigenvalues -- 2.42989 2.49949 2.53098 2.54456 2.58761 Alpha virt. eigenvalues -- 2.59755 2.61152 2.62404 2.65049 2.69081 Alpha virt. eigenvalues -- 2.70813 2.72360 2.72431 2.78736 2.82181 Alpha virt. eigenvalues -- 2.82567 2.85649 2.87106 2.87352 2.89050 Alpha virt. eigenvalues -- 2.90659 3.00429 3.03089 3.05871 3.05895 Alpha virt. eigenvalues -- 3.07994 3.09166 3.09925 3.15996 3.16011 Alpha virt. eigenvalues -- 3.18629 3.22293 3.25109 3.26651 3.27843 Alpha virt. eigenvalues -- 3.31926 3.33552 3.34392 3.36109 3.36683 Alpha virt. eigenvalues -- 3.40155 3.41623 3.42988 3.43685 3.45554 Alpha virt. eigenvalues -- 3.46725 3.48409 3.51184 3.55539 3.56234 Alpha virt. eigenvalues -- 3.57714 3.58784 3.60557 3.60858 3.62119 Alpha virt. eigenvalues -- 3.64663 3.67075 3.67268 3.70268 3.72780 Alpha virt. eigenvalues -- 3.76212 3.81928 3.84611 3.90644 3.94329 Alpha virt. eigenvalues -- 3.96057 3.98407 3.99812 4.04160 4.05663 Alpha virt. eigenvalues -- 4.07706 4.13506 4.14449 4.19771 4.22404 Alpha virt. eigenvalues -- 4.39417 4.47711 4.61213 4.75396 4.83382 Alpha virt. eigenvalues -- 4.96974 5.02945 5.04667 5.20692 5.25884 Alpha virt. eigenvalues -- 5.43114 5.59917 5.84212 6.00926 6.05579 Alpha virt. eigenvalues -- 6.20379 6.25203 6.28328 6.43571 6.45054 Alpha virt. eigenvalues -- 6.79431 6.81929 6.87779 6.89666 6.97137 Alpha virt. eigenvalues -- 7.01215 7.01418 7.02071 7.02327 7.06112 Alpha virt. eigenvalues -- 7.23767 7.25158 7.28630 7.33339 7.44029 Alpha virt. eigenvalues -- 7.50941 7.57206 7.73461 7.92825 23.65947 Alpha virt. eigenvalues -- 23.94781 23.97507 24.03018 24.06708 24.14123 Alpha virt. eigenvalues -- 24.15220 24.18100 48.13836 49.96700 50.01133 Alpha virt. eigenvalues -- 50.04586 289.77909 289.94018 290.148271020.98253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831336 0.222750 -0.007476 -0.044160 -0.194452 0.005416 2 O 0.222750 8.606045 0.284588 0.206292 0.001479 -0.015959 3 C -0.007476 0.284588 10.213496 -0.169168 -1.166249 -1.574665 4 C -0.044160 0.206292 -0.169168 20.123847 -7.380312 -1.318554 5 C -0.194452 0.001479 -1.166249 -7.380312 15.295703 -0.029180 6 C 0.005416 -0.015959 -1.574665 -1.318554 -0.029180 11.055910 7 C 0.003277 0.023892 -0.530081 -4.420969 1.257374 -1.878513 8 C 0.082339 -0.624258 -0.975667 -0.588735 -1.563773 0.544914 9 O 0.002498 -0.008853 0.064487 -0.006442 0.007779 -0.072322 10 H 0.002011 0.033300 -0.145464 -0.031164 -0.004136 0.009588 11 H 0.000034 -0.000924 0.048426 -0.042259 0.008125 -0.089798 12 Br 0.000993 -0.000922 0.031648 0.220642 -0.028026 -0.186184 13 C -0.009903 -0.011852 -0.525959 -0.573274 -0.511484 -0.433287 14 O -0.000552 -0.000084 0.050226 -0.005625 0.224568 -0.309031 15 H 0.003187 -0.000145 0.140939 0.467576 -0.423419 -0.157442 16 H 0.000790 -0.011384 -0.071379 0.485498 -0.036832 -0.006366 17 H 0.401821 -0.045609 0.011785 -0.009012 -0.000306 -0.000731 18 H 0.418015 -0.041846 -0.013912 -0.001361 0.008019 -0.000035 19 H 0.418015 -0.041846 -0.013912 -0.001361 0.008019 -0.000035 7 8 9 10 11 12 1 C 0.003277 0.082339 0.002498 0.002011 0.000034 0.000993 2 O 0.023892 -0.624258 -0.008853 0.033300 -0.000924 -0.000922 3 C -0.530081 -0.975667 0.064487 -0.145464 0.048426 0.031648 4 C -4.420969 -0.588735 -0.006442 -0.031164 -0.042259 0.220642 5 C 1.257374 -1.563773 0.007779 -0.004136 0.008125 -0.028026 6 C -1.878513 0.544914 -0.072322 0.009588 -0.089798 -0.186184 7 C 11.728767 -1.156644 -0.194885 0.075522 0.495004 0.117918 8 C -1.156644 9.891156 0.276667 0.079046 -0.074851 0.066101 9 O -0.194885 0.276667 8.106281 0.271986 -0.000099 -0.001117 10 H 0.075522 0.079046 0.271986 0.395686 0.000239 0.000097 11 H 0.495004 -0.074851 -0.000099 0.000239 0.532954 -0.003637 12 Br 0.117918 0.066101 -0.001117 0.000097 -0.003637 34.906452 13 C 0.724103 -0.033681 0.002111 0.000199 -0.007910 -0.055828 14 O -0.029807 -0.013616 -0.000035 0.000002 0.000315 -0.042771 15 H -0.040733 0.010180 -0.000042 0.000001 0.000045 0.002046 16 H -0.005986 -0.040223 -0.000158 -0.000076 0.000070 -0.000010 17 H 0.001706 0.010570 0.000016 0.000217 -0.000001 -0.000007 18 H 0.001038 0.000717 0.000103 -0.000003 -0.000002 0.000005 19 H 0.001038 0.000717 0.000103 -0.000003 -0.000002 0.000005 13 14 15 16 17 18 1 C -0.009903 -0.000552 0.003187 0.000790 0.401821 0.418015 2 O -0.011852 -0.000084 -0.000145 -0.011384 -0.045609 -0.041846 3 C -0.525959 0.050226 0.140939 -0.071379 0.011785 -0.013912 4 C -0.573274 -0.005625 0.467576 0.485498 -0.009012 -0.001361 5 C -0.511484 0.224568 -0.423419 -0.036832 -0.000306 0.008019 6 C -0.433287 -0.309031 -0.157442 -0.006366 -0.000731 -0.000035 7 C 0.724103 -0.029807 -0.040733 -0.005986 0.001706 0.001038 8 C -0.033681 -0.013616 0.010180 -0.040223 0.010570 0.000717 9 O 0.002111 -0.000035 -0.000042 -0.000158 0.000016 0.000103 10 H 0.000199 0.000002 0.000001 -0.000076 0.000217 -0.000003 11 H -0.007910 0.000315 0.000045 0.000070 -0.000001 -0.000002 12 Br -0.055828 -0.042771 0.002046 -0.000010 -0.000007 0.000005 13 C 6.549381 0.419014 0.317590 0.008400 -0.000009 0.001315 14 O 0.419014 8.135882 -0.067481 0.000121 0.000000 -0.000006 15 H 0.317590 -0.067481 0.663322 0.012183 0.000001 0.000026 16 H 0.008400 0.000121 0.012183 0.568290 -0.000029 -0.000022 17 H -0.000009 0.000000 0.000001 -0.000029 0.535030 -0.025627 18 H 0.001315 -0.000006 0.000026 -0.000022 -0.025627 0.556200 19 H 0.001315 -0.000006 0.000026 -0.000022 -0.025627 -0.046553 19 1 C 0.418015 2 O -0.041846 3 C -0.013912 4 C -0.001361 5 C 0.008019 6 C -0.000035 7 C 0.001038 8 C 0.000717 9 O 0.000103 10 H -0.000003 11 H -0.000002 12 Br 0.000005 13 C 0.001315 14 O -0.000006 15 H 0.000026 16 H -0.000022 17 H -0.025627 18 H -0.046553 19 H 0.556200 Mulliken charges: 1 1 C -0.135941 2 O -0.574665 3 C 0.348339 4 C -0.911462 5 C 0.527105 6 C 0.456277 7 C -0.172020 8 C 0.109043 9 O -0.448079 10 H 0.312952 11 H 0.134269 12 Br -0.027405 13 C 0.139759 14 O -0.361113 15 H 0.072139 16 H 0.097135 17 H 0.145809 18 H 0.143929 19 H 0.143929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297725 2 O -0.574665 3 C 0.348339 4 C -0.814327 5 C 0.527105 6 C 0.456277 7 C -0.037750 8 C 0.109043 9 O -0.135127 12 Br -0.027405 13 C 0.211898 14 O -0.361113 Electronic spatial extent (au): = 3210.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9284 Y= -6.0864 Z= 0.0000 Tot= 6.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6355 YY= -66.0137 ZZ= -83.5687 XY= 4.9002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5629 YY= 14.0590 ZZ= -3.4961 XY= 4.9002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3733 YYY= -7.8206 ZZZ= 0.0000 XYY= 12.0301 XXY= -6.5502 XXZ= 0.0000 XZZ= -4.1583 YZZ= 22.0009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1434.4479 YYYY= -1969.2305 ZZZZ= -98.1630 XXXY= 314.7800 XXXZ= 0.0000 YYYX= 232.1630 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -578.1655 XXZZ= -236.4902 YYZZ= -417.1084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 97.6652 N-N= 9.551156785621D+02 E-N=-9.313788750819D+03 KE= 3.104182932699D+03 Symmetry A' KE= 2.706188665203D+03 Symmetry A" KE= 3.979942674955D+02 B after Tr= -0.025213 0.000000 0.004623 Rot= 0.999999 0.000000 -0.001477 0.000000 Ang= -0.17 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 O,8,B8,3,A7,4,D6,0 H,9,B9,8,A8,3,D7,0 H,7,B10,6,A9,5,D8,0 Br,6,B11,7,A10,8,D9,0 C,5,B12,6,A11,7,D10,0 O,13,B13,5,A12,6,D11,0 H,13,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.42479104 B2=1.36792824 B3=1.37830026 B4=1.40878535 B5=1.3999295 B6=1.388205 B7=1.40630903 B8=1.3522678 B9=0.96853444 B10=1.08115272 B11=1.90919445 B12=1.47751692 B13=1.20743099 B14=1.1121052 B15=1.08288486 B16=1.08721456 B17=1.09317302 B18=1.09317302 A1=118.20890053 A2=126.68213535 A3=121.68765078 A4=118.1018432 A5=120.66227458 A6=119.11296853 A7=120.45288913 A8=108.26981456 A9=120.913751 A10=116.2919311 A11=126.57846518 A12=127.60503917 A13=112.42860109 A14=117.76739325 A15=105.97383948 A16=110.89553314 A17=110.89553314 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=0. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. D15=-61.15745341 D16=61.15745341 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O3\ZDANOVSKAIA\2 7-Aug-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\2-​ bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde\\0,1\C,-0.015082116 3,0.,-0.0170042085\O,0.0238358185,0.,1.4072552187\C,1.2465073397,0.,2. 0206898362\C,2.4781202755,0.,1.4019482205\C,3.6775287239,0.,2.14093099 77\C,3.5911792667,0.,3.5381948895\C,2.3556679665,0.,4.1711443005\C,1.1 866661143,0.,3.4257251094\O,-0.0071591738,0.,4.060870287\H,-0.70718991 79,0.,3.3915303741\H,2.284245487,0.,5.2499353095\Br,5.1242691496,0.,4. 6760256531\C,4.9160864548,0.,1.3353063908\O,6.0552926025,0.,1.73543005 62\H,4.7112548488,0.,0.2422272588\H,2.5512218736,0.,0.3215335838\H,-1. 0680991391,0.,-0.2875418996\H,0.4667527286,0.8945867169,-0.4202126292\ H,0.4667527286,-0.8945867169,-0.4202126292\\Version=EM64L-G09RevD.01\S tate=1-A'\HF=-3109.0203183\RMSD=3.373e-09\RMSF=6.513e-05\Dipole=-2.130 5633,0.,-1.3305236\Quadrupole=-3.7495482,-2.5992321,6.3487803,0.,8.458 9723,0.\PG=CS [SG(C8H5Br1O3),X(H2)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 1 hours 19 minutes 5.4 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:26:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=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-13362/152148/Gau-8402.chk" ------------------------------------------------------- 2-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0238384052,0.,-0.0078654822 O,0,0.0150795296,0.,1.4163939451 C,0,1.2377510508,0.,2.0298285625 C,0,2.4693639866,0.,1.4110869468 C,0,3.668772435,0.,2.150069724 C,0,3.5824229778,0.,3.5473336158 C,0,2.3469116776,0.,4.1802830268 C,0,1.1779098254,0.,3.4348638357 O,0,-0.0159154627,0.,4.0700090133 H,0,-0.7159462068,0.,3.4006691004 H,0,2.2754891981,0.,5.2590740358 Br,0,5.1155128608,0.,4.6851643795 C,0,4.9073301659,0.,1.3444451172 O,0,6.0465363136,0.,1.7445687825 H,0,4.7024985599,0.,0.2513659851 H,0,2.5424655848,0.,0.3306723101 H,0,-1.076855428,0.,-0.2784031733 H,0,0.4579964397,0.8945867169,-0.4110739029 H,0,0.4579964397,-0.8945867169,-0.4110739029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4248 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3679 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3783 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4063 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3999 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.4775 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3882 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.9092 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3523 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9685 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2074 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.9738 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.8955 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.8955 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.58 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.58 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.8378 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2089 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.6821 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 114.2049 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.113 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 121.6877 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 120.545 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 117.7674 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 118.1018 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 115.3197 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 126.5785 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.6623 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 123.0458 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 116.2919 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.3502 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 120.9138 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 118.736 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.085 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 120.4529 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.4621 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 108.2698 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 127.605 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 112.4286 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 119.9664 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -61.1575 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 61.1575 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,13) 180.0 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,14) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) 0.0 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,15) 180.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 180.0 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 -0.023838 0.000000 -0.007865 2 8 0 0.015080 0.000000 1.416394 3 6 0 1.237751 0.000000 2.029829 4 6 0 2.469364 0.000000 1.411087 5 6 0 3.668772 0.000000 2.150070 6 6 0 3.582423 0.000000 3.547334 7 6 0 2.346912 0.000000 4.180283 8 6 0 1.177910 0.000000 3.434864 9 8 0 -0.015915 0.000000 4.070009 10 1 0 -0.715946 0.000000 3.400669 11 1 0 2.275489 0.000000 5.259074 12 35 0 5.115513 0.000000 4.685164 13 6 0 4.907330 0.000000 1.344445 14 8 0 6.046536 0.000000 1.744569 15 1 0 4.702499 0.000000 0.251366 16 1 0 2.542466 0.000000 0.330672 17 1 0 -1.076855 0.000000 -0.278403 18 1 0 0.457996 0.894587 -0.411074 19 1 0 0.457996 -0.894587 -0.411074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424791 0.000000 3 C 2.396624 1.367928 0.000000 4 C 2.868708 2.454290 1.378300 0.000000 5 C 4.276922 3.726627 2.433993 1.408785 0.000000 6 C 5.064046 4.155339 2.792903 2.408828 1.399930 7 C 4.812592 3.616148 2.419647 2.771902 2.422619 8 C 3.646448 2.329462 1.406309 2.400735 2.802694 9 O 4.077882 2.653796 2.394581 3.639571 4.154888 10 H 3.478092 2.114650 2.386658 3.755614 4.559579 11 H 5.746961 4.458211 3.391891 3.852868 3.406926 12 Br 6.959703 6.057993 4.699771 4.209713 2.918863 13 C 5.113235 4.892780 3.733036 2.438877 1.477517 14 O 6.318265 6.040378 4.817239 3.592683 2.412093 15 H 4.733441 4.830030 3.894535 2.516315 2.161866 16 H 2.588537 2.750722 2.142291 1.082885 2.139807 17 H 1.087215 2.016100 3.268843 3.928110 5.330897 18 H 1.093173 2.082330 2.714094 2.857649 4.203430 19 H 1.093173 2.082330 2.714094 2.857649 4.203430 6 7 8 9 10 6 C 0.000000 7 C 1.388205 0.000000 8 C 2.407142 1.386440 0.000000 9 O 3.636101 2.365399 1.352268 0.000000 10 H 4.300871 3.160522 1.894165 0.968534 0.000000 11 H 2.153632 1.081153 2.128949 2.581552 3.521698 12 Br 1.909194 2.814260 4.131340 5.168169 5.971251 13 C 2.570622 3.820696 4.275328 5.627348 5.987428 14 O 3.053165 4.429439 5.153700 6.493150 6.962316 15 H 3.481088 4.580958 4.749461 6.070047 6.267189 16 H 3.380595 3.854574 3.390873 4.530778 4.476843 17 H 6.028693 5.621571 4.344228 4.475967 3.696732 18 H 5.121652 5.044685 4.013701 4.594016 4.087519 19 H 5.121652 5.044685 4.013701 4.594016 4.087519 11 12 13 14 15 11 H 0.000000 12 Br 2.897431 0.000000 13 C 4.717087 3.347200 0.000000 14 O 5.154856 3.084462 1.207431 0.000000 15 H 5.564846 4.452993 1.112105 2.009003 0.000000 16 H 4.935628 5.057882 2.572998 3.778573 2.161488 17 H 6.473165 7.936147 6.200332 7.405074 5.803584 18 H 6.021141 6.961637 4.866077 6.056307 4.388042 19 H 6.021141 6.961637 4.866077 6.056307 4.388042 16 17 18 19 16 H 0.000000 17 H 3.670212 0.000000 18 H 2.386521 1.781476 0.000000 19 H 2.386521 1.781476 1.789173 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 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 0.438964 -4.285661 0.000000 2 8 0 1.333110 -3.176367 0.000000 3 6 0 0.800364 -1.916442 0.000000 4 6 0 -0.538371 -1.588570 0.000000 5 6 0 -0.971982 -0.248175 0.000000 6 6 0 0.000000 0.759324 0.000000 7 6 0 1.350917 0.439737 0.000000 8 6 0 1.757209 -0.885835 0.000000 9 8 0 3.077822 -1.176713 0.000000 10 1 0 3.176509 -2.140207 0.000000 11 1 0 2.104977 1.214517 0.000000 12 35 0 -0.428896 2.619720 0.000000 13 6 0 -2.437214 -0.058041 0.000000 14 8 0 -3.044784 0.985390 0.000000 15 1 0 -2.990275 -1.022873 0.000000 16 1 0 -1.294763 -2.363497 0.000000 17 1 0 1.064982 -5.174557 0.000000 18 1 0 -0.189295 -4.280041 0.894587 19 1 0 -0.189295 -4.280041 -0.894587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608674 0.4040553 0.3065952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 955.1156785621 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.02D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/152148/Gau-8402.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') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') 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) = -3109.02031830 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 392 NBasis= 392 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 392 NOA= 57 NOB= 57 NVA= 335 NVB= 335 **** Warning!!: The largest alpha MO coefficient is 0.31939215D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 3.35D-14 1.75D-09 XBig12= 2.34D+02 9.15D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.35D-14 1.75D-09 XBig12= 6.68D+01 1.32D+00. 57 vectors produced by pass 2 Test12= 3.35D-14 1.75D-09 XBig12= 9.00D-01 1.08D-01. 57 vectors produced by pass 3 Test12= 3.35D-14 1.75D-09 XBig12= 6.29D-03 1.11D-02. 57 vectors produced by pass 4 Test12= 3.35D-14 1.75D-09 XBig12= 1.94D-05 5.92D-04. 54 vectors produced by pass 5 Test12= 3.35D-14 1.75D-09 XBig12= 5.41D-08 2.55D-05. 31 vectors produced by pass 6 Test12= 3.35D-14 1.75D-09 XBig12= 9.48D-11 9.14D-07. 19 vectors produced by pass 7 Test12= 3.35D-14 1.75D-09 XBig12= 6.25D-12 5.50D-07. 12 vectors produced by pass 8 Test12= 3.35D-14 1.75D-09 XBig12= 9.38D-13 1.25D-07. 7 vectors produced by pass 9 Test12= 3.35D-14 1.75D-09 XBig12= 2.72D-14 1.90D-08. 3 vectors produced by pass 10 Test12= 3.35D-14 1.75D-09 XBig12= 5.67D-15 1.40D-08. 3 vectors produced by pass 11 Test12= 3.35D-14 1.75D-09 XBig12= 7.96D-15 1.44D-08. 3 vectors produced by pass 12 Test12= 3.35D-14 1.75D-09 XBig12= 7.11D-15 9.41D-09. 3 vectors produced by pass 13 Test12= 3.35D-14 1.75D-09 XBig12= 1.10D-14 1.38D-08. 3 vectors produced by pass 14 Test12= 3.35D-14 1.75D-09 XBig12= 7.63D-15 1.02D-08. 3 vectors produced by pass 15 Test12= 3.35D-14 1.75D-09 XBig12= 9.21D-15 1.06D-08. 3 vectors produced by pass 16 Test12= 3.35D-14 1.75D-09 XBig12= 7.11D-15 1.06D-08. 3 vectors produced by pass 17 Test12= 3.35D-14 1.75D-09 XBig12= 1.07D-14 1.01D-08. 3 vectors produced by pass 18 Test12= 3.35D-14 1.75D-09 XBig12= 5.34D-15 1.15D-08. 3 vectors produced by pass 19 Test12= 3.35D-14 1.75D-09 XBig12= 3.15D-15 7.86D-09. 2 vectors produced by pass 20 Test12= 3.35D-14 1.75D-09 XBig12= 1.08D-15 4.12D-09. 1 vectors produced by pass 21 Test12= 3.35D-14 1.75D-09 XBig12= 2.97D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 57 vectors. Isotropic polarizability for W= 0.000000 133.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.81742 -62.47154 -56.29156 -56.28757 -56.28717 Alpha occ. eigenvalues -- -19.19325 -19.18232 -19.12143 -10.26758 -10.26447 Alpha occ. eigenvalues -- -10.26199 -10.25412 -10.24947 -10.20938 -10.20649 Alpha occ. eigenvalues -- -10.19889 -8.68987 -6.52139 -6.50866 -6.50741 Alpha occ. eigenvalues -- -2.63172 -2.62819 -2.62730 -2.61709 -2.61708 Alpha occ. eigenvalues -- -1.11471 -1.08615 -1.05303 -0.89661 -0.82012 Alpha occ. eigenvalues -- -0.79385 -0.76746 -0.72160 -0.67123 -0.64392 Alpha occ. eigenvalues -- -0.60261 -0.57954 -0.53452 -0.52278 -0.50636 Alpha occ. eigenvalues -- -0.49321 -0.47668 -0.46148 -0.44906 -0.44125 Alpha occ. eigenvalues -- -0.43582 -0.41422 -0.40855 -0.38150 -0.37748 Alpha occ. eigenvalues -- -0.37690 -0.36358 -0.30879 -0.29794 -0.26679 Alpha occ. eigenvalues -- -0.25617 -0.24058 Alpha virt. eigenvalues -- -0.07358 -0.03534 -0.01694 -0.01577 -0.00729 Alpha virt. eigenvalues -- 0.01139 0.01813 0.01981 0.03401 0.03477 Alpha virt. eigenvalues -- 0.04019 0.05088 0.05456 0.06464 0.06531 Alpha virt. eigenvalues -- 0.07057 0.08273 0.08627 0.09528 0.10234 Alpha virt. eigenvalues -- 0.10297 0.10850 0.11022 0.11751 0.12153 Alpha virt. eigenvalues -- 0.13009 0.13794 0.14615 0.14753 0.15108 Alpha virt. eigenvalues -- 0.15659 0.16386 0.16659 0.17321 0.17764 Alpha virt. eigenvalues -- 0.18012 0.19011 0.19696 0.20647 0.20943 Alpha virt. eigenvalues -- 0.21001 0.21428 0.22015 0.22831 0.23265 Alpha virt. eigenvalues -- 0.23489 0.25031 0.25516 0.25660 0.26483 Alpha virt. eigenvalues -- 0.27223 0.27418 0.27998 0.28788 0.29352 Alpha virt. eigenvalues -- 0.30290 0.30784 0.31168 0.31681 0.33312 Alpha virt. eigenvalues -- 0.34237 0.34936 0.35995 0.36025 0.36511 Alpha virt. eigenvalues -- 0.36903 0.37251 0.37583 0.40320 0.40527 Alpha virt. eigenvalues -- 0.41671 0.43606 0.44007 0.44184 0.45511 Alpha virt. eigenvalues -- 0.47889 0.48833 0.50160 0.50218 0.50939 Alpha virt. eigenvalues -- 0.51825 0.52524 0.52642 0.53688 0.54705 Alpha virt. eigenvalues -- 0.56058 0.56577 0.57748 0.58938 0.59032 Alpha virt. eigenvalues -- 0.59293 0.60472 0.61199 0.62259 0.63499 Alpha virt. eigenvalues -- 0.64765 0.65480 0.65689 0.67146 0.68370 Alpha virt. eigenvalues -- 0.69613 0.70459 0.70594 0.71320 0.72142 Alpha virt. eigenvalues -- 0.72694 0.75421 0.77373 0.77407 0.79236 Alpha virt. eigenvalues -- 0.79681 0.81132 0.82390 0.83189 0.84083 Alpha virt. eigenvalues -- 0.85011 0.85548 0.86977 0.88206 0.90930 Alpha virt. eigenvalues -- 0.92979 0.94106 0.95323 0.96557 0.98134 Alpha virt. eigenvalues -- 0.99850 1.01680 1.01986 1.04162 1.04389 Alpha virt. eigenvalues -- 1.06878 1.07046 1.08724 1.09430 1.10546 Alpha virt. eigenvalues -- 1.10771 1.12202 1.12801 1.14548 1.17361 Alpha virt. eigenvalues -- 1.18301 1.18974 1.19783 1.21769 1.21951 Alpha virt. eigenvalues -- 1.23624 1.24700 1.26448 1.28069 1.31255 Alpha virt. eigenvalues -- 1.33154 1.33343 1.34654 1.35260 1.36158 Alpha virt. eigenvalues -- 1.37792 1.39773 1.41309 1.45507 1.49008 Alpha virt. eigenvalues -- 1.50059 1.54845 1.56042 1.56237 1.58078 Alpha virt. eigenvalues -- 1.62118 1.64865 1.65397 1.66943 1.68338 Alpha virt. eigenvalues -- 1.70453 1.73786 1.74446 1.78370 1.78514 Alpha virt. eigenvalues -- 1.80824 1.81247 1.82725 1.84100 1.85940 Alpha virt. eigenvalues -- 1.87236 1.88925 1.91915 1.92591 1.96239 Alpha virt. eigenvalues -- 1.98858 1.99906 2.01921 2.04707 2.05801 Alpha virt. eigenvalues -- 2.09889 2.11624 2.13070 2.14045 2.17671 Alpha virt. eigenvalues -- 2.20367 2.21816 2.23455 2.25697 2.28065 Alpha virt. eigenvalues -- 2.30655 2.32836 2.36669 2.37317 2.40269 Alpha virt. eigenvalues -- 2.42989 2.49949 2.53098 2.54456 2.58761 Alpha virt. eigenvalues -- 2.59755 2.61152 2.62404 2.65049 2.69081 Alpha virt. eigenvalues -- 2.70813 2.72360 2.72431 2.78736 2.82181 Alpha virt. eigenvalues -- 2.82567 2.85649 2.87106 2.87352 2.89050 Alpha virt. eigenvalues -- 2.90659 3.00429 3.03089 3.05871 3.05895 Alpha virt. eigenvalues -- 3.07994 3.09166 3.09925 3.15996 3.16011 Alpha virt. eigenvalues -- 3.18629 3.22293 3.25109 3.26651 3.27843 Alpha virt. eigenvalues -- 3.31926 3.33552 3.34392 3.36109 3.36683 Alpha virt. eigenvalues -- 3.40155 3.41623 3.42988 3.43685 3.45554 Alpha virt. eigenvalues -- 3.46725 3.48409 3.51184 3.55539 3.56234 Alpha virt. eigenvalues -- 3.57714 3.58784 3.60557 3.60858 3.62119 Alpha virt. eigenvalues -- 3.64663 3.67075 3.67268 3.70268 3.72780 Alpha virt. eigenvalues -- 3.76212 3.81928 3.84611 3.90644 3.94329 Alpha virt. eigenvalues -- 3.96057 3.98407 3.99812 4.04160 4.05663 Alpha virt. eigenvalues -- 4.07706 4.13506 4.14449 4.19771 4.22404 Alpha virt. eigenvalues -- 4.39417 4.47711 4.61213 4.75396 4.83382 Alpha virt. eigenvalues -- 4.96974 5.02945 5.04667 5.20692 5.25884 Alpha virt. eigenvalues -- 5.43114 5.59917 5.84212 6.00926 6.05579 Alpha virt. eigenvalues -- 6.20379 6.25203 6.28328 6.43571 6.45054 Alpha virt. eigenvalues -- 6.79431 6.81929 6.87779 6.89666 6.97137 Alpha virt. eigenvalues -- 7.01215 7.01418 7.02071 7.02327 7.06112 Alpha virt. eigenvalues -- 7.23767 7.25158 7.28630 7.33339 7.44029 Alpha virt. eigenvalues -- 7.50941 7.57206 7.73461 7.92825 23.65947 Alpha virt. eigenvalues -- 23.94781 23.97507 24.03018 24.06708 24.14123 Alpha virt. eigenvalues -- 24.15220 24.18100 48.13836 49.96700 50.01133 Alpha virt. eigenvalues -- 50.04586 289.77909 289.94018 290.148271020.98253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831336 0.222750 -0.007476 -0.044160 -0.194452 0.005416 2 O 0.222750 8.606045 0.284588 0.206292 0.001479 -0.015959 3 C -0.007476 0.284588 10.213496 -0.169168 -1.166250 -1.574665 4 C -0.044160 0.206292 -0.169168 20.123849 -7.380312 -1.318555 5 C -0.194452 0.001479 -1.166250 -7.380312 15.295703 -0.029180 6 C 0.005416 -0.015959 -1.574665 -1.318555 -0.029180 11.055911 7 C 0.003277 0.023892 -0.530081 -4.420969 1.257374 -1.878514 8 C 0.082339 -0.624258 -0.975667 -0.588735 -1.563773 0.544914 9 O 0.002498 -0.008853 0.064487 -0.006442 0.007779 -0.072322 10 H 0.002011 0.033300 -0.145464 -0.031164 -0.004136 0.009588 11 H 0.000034 -0.000924 0.048426 -0.042259 0.008125 -0.089798 12 Br 0.000993 -0.000922 0.031648 0.220642 -0.028026 -0.186184 13 C -0.009903 -0.011852 -0.525960 -0.573274 -0.511484 -0.433287 14 O -0.000552 -0.000084 0.050226 -0.005625 0.224568 -0.309032 15 H 0.003187 -0.000145 0.140939 0.467577 -0.423419 -0.157442 16 H 0.000790 -0.011384 -0.071379 0.485498 -0.036832 -0.006366 17 H 0.401821 -0.045609 0.011785 -0.009012 -0.000306 -0.000731 18 H 0.418015 -0.041846 -0.013912 -0.001361 0.008019 -0.000035 19 H 0.418015 -0.041846 -0.013912 -0.001361 0.008019 -0.000035 7 8 9 10 11 12 1 C 0.003277 0.082339 0.002498 0.002011 0.000034 0.000993 2 O 0.023892 -0.624258 -0.008853 0.033300 -0.000924 -0.000922 3 C -0.530081 -0.975667 0.064487 -0.145464 0.048426 0.031648 4 C -4.420969 -0.588735 -0.006442 -0.031164 -0.042259 0.220642 5 C 1.257374 -1.563773 0.007779 -0.004136 0.008125 -0.028026 6 C -1.878514 0.544914 -0.072322 0.009588 -0.089798 -0.186184 7 C 11.728767 -1.156644 -0.194885 0.075522 0.495004 0.117918 8 C -1.156644 9.891156 0.276667 0.079046 -0.074851 0.066101 9 O -0.194885 0.276667 8.106281 0.271986 -0.000099 -0.001117 10 H 0.075522 0.079046 0.271986 0.395686 0.000239 0.000097 11 H 0.495004 -0.074851 -0.000099 0.000239 0.532954 -0.003637 12 Br 0.117918 0.066101 -0.001117 0.000097 -0.003637 34.906452 13 C 0.724103 -0.033681 0.002111 0.000199 -0.007910 -0.055828 14 O -0.029807 -0.013616 -0.000035 0.000002 0.000315 -0.042771 15 H -0.040733 0.010180 -0.000042 0.000001 0.000045 0.002046 16 H -0.005986 -0.040223 -0.000158 -0.000076 0.000070 -0.000010 17 H 0.001706 0.010570 0.000016 0.000217 -0.000001 -0.000007 18 H 0.001038 0.000717 0.000103 -0.000003 -0.000002 0.000005 19 H 0.001038 0.000717 0.000103 -0.000003 -0.000002 0.000005 13 14 15 16 17 18 1 C -0.009903 -0.000552 0.003187 0.000790 0.401821 0.418015 2 O -0.011852 -0.000084 -0.000145 -0.011384 -0.045609 -0.041846 3 C -0.525960 0.050226 0.140939 -0.071379 0.011785 -0.013912 4 C -0.573274 -0.005625 0.467577 0.485498 -0.009012 -0.001361 5 C -0.511484 0.224568 -0.423419 -0.036832 -0.000306 0.008019 6 C -0.433287 -0.309032 -0.157442 -0.006366 -0.000731 -0.000035 7 C 0.724103 -0.029807 -0.040733 -0.005986 0.001706 0.001038 8 C -0.033681 -0.013616 0.010180 -0.040223 0.010570 0.000717 9 O 0.002111 -0.000035 -0.000042 -0.000158 0.000016 0.000103 10 H 0.000199 0.000002 0.000001 -0.000076 0.000217 -0.000003 11 H -0.007910 0.000315 0.000045 0.000070 -0.000001 -0.000002 12 Br -0.055828 -0.042771 0.002046 -0.000010 -0.000007 0.000005 13 C 6.549380 0.419014 0.317590 0.008400 -0.000009 0.001315 14 O 0.419014 8.135882 -0.067481 0.000121 0.000000 -0.000006 15 H 0.317590 -0.067481 0.663322 0.012183 0.000001 0.000026 16 H 0.008400 0.000121 0.012183 0.568290 -0.000029 -0.000022 17 H -0.000009 0.000000 0.000001 -0.000029 0.535030 -0.025627 18 H 0.001315 -0.000006 0.000026 -0.000022 -0.025627 0.556200 19 H 0.001315 -0.000006 0.000026 -0.000022 -0.025627 -0.046553 19 1 C 0.418015 2 O -0.041846 3 C -0.013912 4 C -0.001361 5 C 0.008019 6 C -0.000035 7 C 0.001038 8 C 0.000717 9 O 0.000103 10 H -0.000003 11 H -0.000002 12 Br 0.000005 13 C 0.001315 14 O -0.000006 15 H 0.000026 16 H -0.000022 17 H -0.025627 18 H -0.046553 19 H 0.556200 Mulliken charges: 1 1 C -0.135941 2 O -0.574665 3 C 0.348339 4 C -0.911462 5 C 0.527105 6 C 0.456277 7 C -0.172020 8 C 0.109043 9 O -0.448079 10 H 0.312952 11 H 0.134269 12 Br -0.027405 13 C 0.139759 14 O -0.361113 15 H 0.072139 16 H 0.097135 17 H 0.145809 18 H 0.143929 19 H 0.143929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297725 2 O -0.574665 3 C 0.348339 4 C -0.814327 5 C 0.527105 6 C 0.456277 7 C -0.037751 8 C 0.109043 9 O -0.135127 12 Br -0.027405 13 C 0.211899 14 O -0.361113 APT charges: 1 1 C 0.508586 2 O -0.911088 3 C 0.398017 4 C 0.003239 5 C -0.503963 6 C 0.460130 7 C -0.267213 8 C 0.669173 9 O -0.803506 10 H 0.338757 11 H 0.078709 12 Br -0.194794 13 C 0.989358 14 O -0.725333 15 H -0.068494 16 H 0.060168 17 H 0.009424 18 H -0.020585 19 H -0.020585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.476840 2 O -0.911088 3 C 0.398017 4 C 0.063407 5 C -0.503963 6 C 0.460130 7 C -0.188504 8 C 0.669173 9 O -0.464749 12 Br -0.194794 13 C 0.920865 14 O -0.725333 Electronic spatial extent (au): = 3210.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9284 Y= -6.0864 Z= 0.0000 Tot= 6.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6355 YY= -66.0136 ZZ= -83.5687 XY= 4.9002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5629 YY= 14.0590 ZZ= -3.4961 XY= 4.9002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3733 YYY= -7.8206 ZZZ= 0.0000 XYY= 12.0301 XXY= -6.5502 XXZ= 0.0000 XZZ= -4.1583 YZZ= 22.0009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1434.4479 YYYY= -1969.2306 ZZZZ= -98.1630 XXXY= 314.7800 XXXZ= 0.0000 YYYX= 232.1630 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -578.1655 XXZZ= -236.4902 YYZZ= -417.1084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 97.6652 N-N= 9.551156785621D+02 E-N=-9.313788751232D+03 KE= 3.104182932826D+03 Symmetry A' KE= 2.706188665259D+03 Symmetry A" KE= 3.979942675676D+02 Exact polarizability: 152.440 -17.735 175.299 0.000 0.000 73.654 Approx polarizability: 262.327 -31.088 260.287 0.000 0.000 118.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2700 -0.0085 -0.0023 0.0019 5.7130 8.4416 Low frequencies --- 50.7069 78.5196 121.9438 Diagonal vibrational polarizability: 24.4982991 16.9554952 75.0459165 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 -- 50.6621 78.5181 121.9419 Red. masses -- 5.5710 4.3211 4.7431 Frc consts -- 0.0084 0.0157 0.0416 IR Inten -- 4.4346 0.2144 5.3011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.34 0.00 0.00 0.23 0.00 0.00 -0.06 2 8 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 0.36 3 6 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.07 4 6 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.08 5 6 0.00 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.13 7 6 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.17 8 6 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 -0.07 9 8 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.00 -0.07 10 1 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 0.02 11 1 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.23 12 35 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.05 13 6 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.15 14 8 0.00 0.00 -0.29 0.00 0.00 0.27 0.00 0.00 0.14 15 1 0.00 0.00 0.02 0.00 0.00 -0.41 0.00 0.00 -0.43 16 1 0.00 0.00 0.02 0.00 0.00 -0.32 0.00 0.00 -0.06 17 1 0.00 0.00 0.43 0.00 0.00 0.37 0.00 0.00 0.14 18 1 0.13 0.18 0.43 0.10 0.22 0.30 -0.36 -0.06 -0.32 19 1 -0.13 -0.18 0.43 -0.10 -0.22 0.30 0.36 0.06 -0.32 4 5 6 A' A' A" Frequencies -- 167.5976 176.1826 176.6188 Red. masses -- 14.1867 4.0420 3.8787 Frc consts -- 0.2348 0.0739 0.0713 IR Inten -- 3.2067 2.9079 3.4809 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.00 0.32 -0.16 0.00 0.00 0.00 0.01 2 8 0.02 0.04 0.00 0.07 0.03 0.00 0.00 0.00 0.00 3 6 -0.07 0.00 0.00 -0.08 -0.03 0.00 0.00 0.00 0.08 4 6 -0.07 -0.03 0.00 -0.09 -0.05 0.00 0.00 0.00 0.05 5 6 -0.15 -0.04 0.00 -0.08 -0.03 0.00 0.00 0.00 0.07 6 6 -0.16 0.00 0.00 -0.08 -0.03 0.00 0.00 0.00 0.20 7 6 -0.17 0.00 0.00 -0.08 -0.02 0.00 0.00 0.00 0.24 8 6 -0.11 0.03 0.00 -0.09 -0.01 0.00 0.00 0.00 0.06 9 8 -0.10 0.11 0.00 -0.10 -0.02 0.00 0.00 0.00 -0.24 10 1 -0.04 0.12 0.00 -0.12 -0.02 0.00 0.00 0.00 -0.32 11 1 -0.18 0.02 0.00 -0.08 -0.02 0.00 0.00 0.00 0.25 12 35 0.22 0.11 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 13 6 -0.20 -0.28 0.00 -0.06 0.11 0.00 0.00 0.00 -0.23 14 8 -0.43 -0.41 0.00 0.08 0.20 0.00 0.00 0.00 0.06 15 1 0.00 -0.39 0.00 -0.18 0.18 0.00 0.00 0.00 -0.77 16 1 -0.04 -0.06 0.00 -0.09 -0.06 0.00 0.00 0.00 -0.04 17 1 0.23 0.01 0.00 0.52 -0.02 0.00 0.00 0.00 -0.01 18 1 0.13 -0.12 0.00 0.32 -0.30 0.00 0.02 -0.01 0.02 19 1 0.13 -0.12 0.00 0.32 -0.30 0.00 -0.02 0.01 0.02 7 8 9 A" A' A' Frequencies -- 222.7529 240.1462 279.8002 Red. masses -- 1.1572 8.7926 8.4723 Frc consts -- 0.0338 0.2988 0.3908 IR Inten -- 0.4480 0.6106 0.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 0.21 0.00 -0.14 -0.18 0.00 2 8 0.00 0.00 0.00 0.01 0.10 0.00 -0.02 -0.24 0.00 3 6 0.00 0.00 -0.04 0.01 0.08 0.00 0.06 -0.19 0.00 4 6 0.00 0.00 -0.04 -0.03 -0.02 0.00 0.05 -0.16 0.00 5 6 0.00 0.00 0.02 -0.12 -0.06 0.00 0.00 -0.17 0.00 6 6 0.00 0.00 0.04 -0.13 -0.09 0.00 -0.12 -0.04 0.00 7 6 0.00 0.00 0.06 -0.13 0.05 0.00 -0.16 -0.07 0.00 8 6 0.00 0.00 0.00 -0.03 0.12 0.00 -0.06 -0.06 0.00 9 8 0.00 0.00 -0.02 0.03 0.37 0.00 0.04 0.33 0.00 10 1 0.00 0.00 -0.05 0.25 0.40 0.00 0.38 0.37 0.00 11 1 0.00 0.00 0.09 -0.21 0.12 0.00 -0.13 -0.09 0.00 12 35 0.00 0.00 -0.01 0.09 -0.19 0.00 -0.01 0.13 0.00 13 6 0.00 0.00 0.06 -0.11 0.05 0.00 0.06 -0.11 0.00 14 8 0.00 0.00 -0.02 0.03 0.14 0.00 0.29 0.03 0.00 15 1 0.00 0.00 0.18 -0.22 0.12 0.00 -0.11 -0.02 0.00 16 1 0.00 0.00 -0.08 0.04 -0.08 0.00 0.04 -0.16 0.00 17 1 0.00 0.00 0.58 -0.25 0.12 0.00 -0.23 -0.23 0.00 18 1 -0.38 0.30 -0.27 -0.12 0.29 0.00 -0.14 -0.11 0.00 19 1 0.38 -0.30 -0.27 -0.12 0.29 0.00 -0.14 -0.11 0.00 10 11 12 A" A' A" Frequencies -- 286.2886 360.8970 388.4673 Red. masses -- 2.8286 5.5210 7.7477 Frc consts -- 0.1366 0.4237 0.6889 IR Inten -- 0.4324 6.5294 2.2922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.28 0.00 0.00 0.00 0.02 2 8 0.00 0.00 0.14 0.13 0.13 0.00 0.00 0.00 0.20 3 6 0.00 0.00 -0.05 -0.01 0.04 0.00 0.00 0.00 -0.35 4 6 0.00 0.00 -0.21 -0.02 -0.13 0.00 0.00 0.00 -0.19 5 6 0.00 0.00 -0.16 -0.02 -0.15 0.00 0.00 0.00 0.36 6 6 0.00 0.00 0.02 -0.11 -0.05 0.00 0.00 0.00 0.39 7 6 0.00 0.00 0.19 -0.09 0.03 0.00 0.00 0.00 -0.11 8 6 0.00 0.00 0.02 -0.08 0.04 0.00 0.00 0.00 -0.29 9 8 0.00 0.00 -0.09 -0.16 -0.20 0.00 0.00 0.00 0.12 10 1 0.00 0.00 -0.13 -0.38 -0.22 0.00 0.00 0.00 0.14 11 1 0.00 0.00 0.35 -0.13 0.08 0.00 0.00 0.00 -0.16 12 35 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 -0.02 13 6 0.00 0.00 0.14 0.05 -0.16 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.02 0.25 -0.05 0.00 0.00 0.00 -0.04 15 1 0.00 0.00 0.59 -0.07 -0.09 0.00 0.00 0.00 -0.40 16 1 0.00 0.00 -0.23 0.00 -0.15 0.00 0.00 0.00 -0.24 17 1 0.00 0.00 -0.33 -0.19 0.16 0.00 0.00 0.00 -0.23 18 1 0.17 -0.22 0.14 -0.01 0.41 0.00 0.07 -0.19 0.07 19 1 -0.17 0.22 0.14 -0.01 0.41 0.00 -0.07 0.19 0.07 13 14 15 A' A" A" Frequencies -- 423.4914 456.2951 471.0200 Red. masses -- 6.9950 1.5801 1.6186 Frc consts -- 0.7391 0.1938 0.2116 IR Inten -- 6.1310 59.5589 41.8942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.21 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 3 6 0.15 -0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.10 4 6 0.07 -0.09 0.00 0.00 0.00 0.11 0.00 0.00 -0.11 5 6 -0.16 -0.10 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 6 6 -0.09 -0.14 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 7 6 -0.04 -0.14 0.00 0.00 0.00 0.10 0.00 0.00 -0.07 8 6 0.18 -0.10 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 9 8 0.22 -0.13 0.00 0.00 0.00 -0.03 0.00 0.00 -0.09 10 1 0.18 -0.14 0.00 0.00 0.00 0.84 0.00 0.00 0.87 11 1 -0.13 -0.05 0.00 0.00 0.00 0.35 0.00 0.00 -0.25 12 35 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.27 0.11 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 14 8 -0.19 0.18 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 15 1 -0.37 0.17 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 16 1 0.16 -0.18 0.00 0.00 0.00 0.33 0.00 0.00 -0.36 17 1 -0.26 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 18 1 -0.02 0.30 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.00 19 1 -0.02 0.30 0.00 0.02 0.01 -0.02 -0.01 -0.01 0.00 16 17 18 A' A' A" Frequencies -- 524.1231 605.3607 649.0925 Red. masses -- 5.7444 5.3725 7.5830 Frc consts -- 0.9297 1.1600 1.8824 IR Inten -- 14.3449 15.8031 0.5296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 -0.09 -0.18 0.00 0.00 0.00 -0.01 2 8 0.29 -0.13 0.00 0.10 -0.17 0.00 0.00 0.00 -0.07 3 6 -0.02 -0.19 0.00 0.19 0.02 0.00 0.00 0.00 0.24 4 6 -0.02 -0.04 0.00 0.23 0.09 0.00 0.00 0.00 0.09 5 6 0.13 0.08 0.00 -0.02 0.03 0.00 0.00 0.00 -0.43 6 6 0.12 0.08 0.00 -0.14 0.13 0.00 0.00 0.00 0.50 7 6 0.03 -0.05 0.00 -0.11 0.25 0.00 0.00 0.00 -0.11 8 6 -0.20 -0.09 0.00 0.00 0.21 0.00 0.00 0.00 -0.26 9 8 -0.23 0.10 0.00 -0.11 -0.11 0.00 0.00 0.00 0.07 10 1 -0.02 0.13 0.00 -0.48 -0.16 0.00 0.00 0.00 0.23 11 1 0.22 -0.23 0.00 -0.22 0.36 0.00 0.00 0.00 -0.23 12 35 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 -0.01 13 6 0.10 0.15 0.00 -0.05 0.01 0.00 0.00 0.00 -0.04 14 8 -0.15 0.01 0.00 -0.02 0.04 0.00 0.00 0.00 0.02 15 1 0.23 0.07 0.00 -0.06 0.02 0.00 0.00 0.00 0.49 16 1 -0.19 0.12 0.00 0.28 0.04 0.00 0.00 0.00 0.23 17 1 -0.35 -0.14 0.00 -0.17 -0.23 0.00 0.00 0.00 0.04 18 1 0.00 0.37 -0.01 -0.08 -0.10 0.00 0.00 0.04 -0.01 19 1 0.00 0.37 0.01 -0.08 -0.10 0.00 0.00 -0.04 -0.01 19 20 21 A' A" A' Frequencies -- 680.7954 721.1984 794.1845 Red. masses -- 6.9085 3.6944 5.7403 Frc consts -- 1.8866 1.1321 2.1332 IR Inten -- 10.6247 0.1132 48.2670 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.00 0.00 0.00 -0.01 0.01 0.05 0.00 2 8 0.06 -0.01 0.00 0.00 0.00 -0.04 -0.13 0.09 0.00 3 6 0.02 -0.04 0.00 0.00 0.00 0.30 0.07 0.00 0.00 4 6 0.09 0.38 0.00 0.00 0.00 -0.08 0.13 -0.13 0.00 5 6 -0.08 0.26 0.00 0.00 0.00 0.14 0.14 -0.08 0.00 6 6 -0.15 0.19 0.00 0.00 0.00 -0.13 -0.18 -0.03 0.00 7 6 -0.27 -0.28 0.00 0.00 0.00 0.07 -0.27 -0.11 0.00 8 6 -0.01 -0.20 0.00 0.00 0.00 -0.32 0.01 0.00 0.00 9 8 0.06 -0.03 0.00 0.00 0.00 0.05 0.03 -0.04 0.00 10 1 0.20 -0.02 0.00 0.00 0.00 0.02 -0.05 -0.05 0.00 11 1 -0.19 -0.36 0.00 0.00 0.00 0.62 -0.38 -0.02 0.00 12 35 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.10 0.00 0.00 0.00 0.02 0.35 0.24 0.00 14 8 0.13 -0.05 0.00 0.00 0.00 -0.01 -0.15 -0.01 0.00 15 1 0.03 -0.12 0.00 0.00 0.00 -0.08 0.52 0.14 0.00 16 1 -0.01 0.48 0.00 0.00 0.00 -0.60 0.19 -0.17 0.00 17 1 -0.01 0.01 0.00 0.00 0.00 -0.01 0.19 0.17 0.00 18 1 0.05 0.11 0.00 0.01 0.02 0.00 0.02 -0.08 0.01 19 1 0.05 0.11 0.00 -0.01 -0.02 0.00 0.02 -0.08 -0.01 22 23 24 A' A" A" Frequencies -- 829.9702 868.2417 901.5038 Red. masses -- 5.0464 1.4579 1.4304 Frc consts -- 2.0481 0.6475 0.6849 IR Inten -- 39.7025 10.1905 24.7967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.14 0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.16 0.03 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 4 6 0.33 0.08 0.00 0.00 0.00 0.17 0.00 0.00 -0.04 5 6 0.02 -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 6 6 0.12 -0.12 0.00 0.00 0.00 0.01 0.00 0.00 0.05 7 6 0.08 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.17 8 6 -0.05 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 0.08 9 8 -0.25 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 10 1 -0.07 0.09 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 11 1 0.24 -0.32 0.00 0.00 0.00 0.22 0.00 0.00 0.95 12 35 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.14 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 14 8 -0.01 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.23 0.01 0.00 0.00 0.00 0.17 0.00 0.00 -0.06 16 1 0.54 -0.13 0.00 0.00 0.00 -0.94 0.00 0.00 0.25 17 1 0.23 0.21 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 18 1 0.02 -0.12 0.01 0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.02 -0.12 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A' A" A' Frequencies -- 978.6490 1014.4070 1063.9047 Red. masses -- 6.7310 1.8128 4.5012 Frc consts -- 3.7983 1.0991 3.0018 IR Inten -- 39.9720 0.2363 41.2197 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.20 0.00 0.00 0.00 0.00 -0.20 -0.22 0.00 2 8 -0.19 -0.05 0.00 0.00 0.00 0.00 0.16 0.23 0.00 3 6 0.03 -0.21 0.00 0.00 0.00 0.00 0.01 0.15 0.00 4 6 0.06 -0.22 0.00 0.00 0.00 0.04 -0.03 -0.13 0.00 5 6 0.14 -0.04 0.00 0.00 0.00 -0.11 0.05 -0.02 0.00 6 6 -0.04 0.46 0.00 0.00 0.00 0.01 0.00 0.23 0.00 7 6 -0.01 0.13 0.00 0.00 0.00 0.01 -0.03 -0.14 0.00 8 6 -0.09 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.10 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.19 -0.03 0.00 0.00 0.00 0.00 -0.08 -0.01 0.00 11 1 0.35 -0.20 0.00 0.00 0.00 -0.01 0.39 -0.55 0.00 12 35 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 -0.16 -0.07 0.00 0.00 0.00 0.24 -0.04 -0.02 0.00 14 8 -0.02 0.05 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 15 1 -0.33 0.02 0.00 0.00 0.00 -0.95 -0.11 0.02 0.00 16 1 0.02 -0.18 0.00 0.00 0.00 -0.15 0.17 -0.33 0.00 17 1 0.25 0.29 0.00 0.00 0.00 0.00 -0.04 -0.10 0.00 18 1 0.09 0.02 0.00 0.00 0.00 0.00 -0.12 -0.17 0.03 19 1 0.09 0.02 0.00 0.00 0.00 0.00 -0.12 -0.17 -0.03 28 29 30 A' A" A' Frequencies -- 1171.4898 1172.9976 1203.9472 Red. masses -- 2.1758 1.2669 1.6958 Frc consts -- 1.7593 1.0271 1.4482 IR Inten -- 144.5553 0.7261 103.5189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.00 0.00 0.00 -0.14 -0.11 0.05 0.00 2 8 0.04 0.11 0.00 0.00 0.00 0.06 0.07 0.01 0.00 3 6 0.01 -0.10 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 6 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.18 -0.07 0.00 0.00 0.00 0.00 -0.12 0.03 0.00 6 6 0.04 -0.06 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.05 0.08 0.00 8 6 -0.07 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.08 0.00 9 8 0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 10 1 0.14 0.00 0.00 0.00 0.00 0.01 0.51 0.04 0.00 11 1 -0.34 0.30 0.00 0.00 0.00 0.00 -0.01 0.14 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.08 -0.02 0.00 0.00 0.00 0.00 0.05 0.02 0.00 14 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 -0.21 0.04 0.00 0.00 0.00 0.00 0.13 -0.03 0.00 16 1 -0.49 0.56 0.00 0.00 0.00 0.02 0.17 -0.17 0.00 17 1 0.18 0.15 0.00 0.00 0.00 0.29 0.39 0.41 0.00 18 1 -0.02 -0.11 0.03 0.45 0.46 0.18 0.00 -0.35 0.08 19 1 -0.02 -0.11 -0.03 -0.45 -0.46 0.18 0.00 -0.35 -0.08 31 32 33 A' A' A' Frequencies -- 1225.2398 1242.4721 1279.6351 Red. masses -- 1.8865 1.8130 2.8186 Frc consts -- 1.6686 1.6490 2.7193 IR Inten -- 113.7293 63.4627 122.3587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 0.00 -0.03 0.00 0.00 -0.04 -0.03 0.00 2 8 0.03 -0.12 0.00 0.01 0.03 0.00 0.00 0.10 0.00 3 6 0.05 0.06 0.00 -0.02 -0.10 0.00 -0.06 -0.22 0.00 4 6 -0.08 -0.03 0.00 0.06 0.04 0.00 0.07 -0.12 0.00 5 6 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.04 0.24 0.00 6 6 0.06 0.00 0.00 -0.11 -0.08 0.00 0.02 -0.03 0.00 7 6 -0.05 -0.09 0.00 0.06 0.03 0.00 0.05 -0.08 0.00 8 6 0.07 0.08 0.00 -0.09 0.08 0.00 0.03 0.06 0.00 9 8 -0.01 0.03 0.00 0.09 0.01 0.00 0.02 0.04 0.00 10 1 -0.54 -0.04 0.00 -0.39 -0.05 0.00 -0.53 -0.04 0.00 11 1 -0.04 -0.12 0.00 0.62 -0.51 0.00 -0.45 0.40 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.04 -0.03 0.00 14 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 15 1 -0.05 0.00 0.00 0.06 0.00 0.00 0.16 -0.14 0.00 16 1 -0.23 0.10 0.00 -0.18 0.28 0.00 0.21 -0.27 0.00 17 1 0.38 0.41 0.00 0.12 0.10 0.00 0.10 0.07 0.00 18 1 0.03 -0.34 0.07 0.01 -0.01 0.02 0.01 0.09 0.03 19 1 0.03 -0.34 -0.07 0.01 -0.01 -0.02 0.01 0.09 -0.03 34 35 36 A' A' A' Frequencies -- 1305.2207 1386.7466 1415.4384 Red. masses -- 2.8883 4.7050 2.1340 Frc consts -- 2.8991 5.3310 2.5190 IR Inten -- 238.2637 61.9473 18.4582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.01 0.07 0.00 0.02 -0.02 0.00 2 8 -0.03 0.05 0.00 0.05 -0.08 0.00 -0.03 0.01 0.00 3 6 0.10 -0.06 0.00 -0.26 0.10 0.00 0.15 0.01 0.00 4 6 -0.01 -0.09 0.00 0.11 -0.04 0.00 -0.04 -0.09 0.00 5 6 -0.07 0.02 0.00 0.28 0.14 0.00 0.00 0.13 0.00 6 6 -0.14 0.07 0.00 -0.27 -0.10 0.00 0.08 -0.09 0.00 7 6 0.11 -0.04 0.00 0.10 -0.08 0.00 -0.12 0.03 0.00 8 6 0.25 0.01 0.00 0.04 0.13 0.00 -0.06 0.09 0.00 9 8 -0.16 0.01 0.00 -0.04 -0.04 0.00 0.00 -0.05 0.00 10 1 0.25 0.07 0.00 0.66 0.06 0.00 0.48 0.02 0.00 11 1 0.09 -0.01 0.00 0.13 -0.11 0.00 0.18 -0.28 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.01 0.00 -0.10 -0.03 0.00 -0.08 -0.02 0.00 14 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 0.04 0.00 15 1 -0.03 0.04 0.00 0.01 -0.09 0.00 0.58 -0.41 0.00 16 1 -0.67 0.54 0.00 0.16 -0.07 0.00 -0.19 0.03 0.00 17 1 0.05 0.00 0.00 -0.13 -0.04 0.00 -0.01 -0.04 0.00 18 1 -0.02 0.11 -0.02 -0.02 -0.26 -0.01 -0.04 0.06 -0.04 19 1 -0.02 0.11 0.02 -0.02 -0.26 0.01 -0.04 0.06 0.04 37 38 39 A' A' A" Frequencies -- 1459.3357 1479.1038 1493.2721 Red. masses -- 1.5041 1.2134 1.0451 Frc consts -- 1.8873 1.5641 1.3730 IR Inten -- 1.7751 5.4619 10.5651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.06 0.08 0.00 0.00 0.00 -0.06 2 8 0.01 0.00 0.00 0.01 0.04 0.00 0.00 0.00 -0.01 3 6 -0.05 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.04 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 5 6 0.01 -0.11 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 6 6 -0.04 0.05 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.04 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.04 -0.08 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.27 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 11 1 -0.04 0.10 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.76 -0.52 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 16 1 -0.01 0.06 0.00 -0.13 0.12 0.00 0.00 0.00 -0.02 17 1 -0.05 -0.02 0.00 -0.48 -0.31 0.00 0.00 0.00 0.72 18 1 0.02 -0.06 0.02 -0.22 -0.47 -0.18 0.13 -0.47 0.07 19 1 0.02 -0.06 -0.02 -0.22 -0.47 0.18 -0.13 0.47 0.07 40 41 42 A' A' A' Frequencies -- 1504.6203 1535.0941 1600.7537 Red. masses -- 1.0603 3.3046 7.0713 Frc consts -- 1.4142 4.5881 10.6758 IR Inten -- 53.9430 201.8194 250.8676 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 0.01 0.02 0.00 0.01 -0.02 0.00 2 8 0.02 -0.02 0.00 0.01 0.07 0.00 -0.04 0.00 0.00 3 6 -0.02 0.02 0.00 0.03 -0.18 0.00 0.35 0.17 0.00 4 6 0.01 0.00 0.00 -0.15 0.11 0.00 -0.16 -0.05 0.00 5 6 0.00 -0.01 0.00 0.14 0.03 0.00 0.16 0.18 0.00 6 6 -0.01 0.01 0.00 -0.03 -0.09 0.00 -0.30 -0.08 0.00 7 6 0.01 -0.01 0.00 -0.12 0.16 0.00 0.22 0.04 0.00 8 6 -0.01 0.00 0.00 0.22 -0.08 0.00 -0.23 -0.30 0.00 9 8 0.01 0.00 0.00 -0.06 0.02 0.00 0.05 0.05 0.00 10 1 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.53 -0.03 0.00 11 1 -0.03 0.03 0.00 0.39 -0.32 0.00 -0.07 0.35 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.07 0.06 0.00 14 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.06 0.00 15 1 0.02 -0.02 0.00 -0.11 0.06 0.00 -0.05 0.05 0.00 16 1 0.01 0.00 0.00 0.39 -0.43 0.00 -0.06 -0.16 0.00 17 1 0.34 0.21 0.00 -0.11 -0.06 0.00 -0.05 -0.06 0.00 18 1 -0.51 0.14 -0.37 -0.17 -0.16 -0.12 0.03 0.03 0.01 19 1 -0.51 0.14 0.37 -0.17 -0.16 0.12 0.03 0.03 -0.01 43 44 45 A' A' A' Frequencies -- 1639.2713 1768.3930 2857.8731 Red. masses -- 5.9288 10.3583 1.0811 Frc consts -- 9.3868 19.0851 5.2022 IR Inten -- 33.2001 283.1169 124.2991 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.19 -0.20 0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 4 6 -0.24 0.23 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 5 6 0.06 -0.17 0.00 -0.03 -0.10 0.00 0.00 0.00 0.00 6 6 -0.07 0.08 0.00 0.04 0.07 0.00 0.00 0.00 0.00 7 6 0.17 -0.25 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 6 -0.10 0.33 0.00 0.04 0.02 0.00 0.00 0.00 0.00 9 8 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.03 0.00 0.03 0.01 0.00 0.00 0.00 0.00 11 1 -0.29 0.18 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 -0.38 0.61 0.00 0.05 0.07 0.00 14 8 0.00 0.00 0.00 0.24 -0.41 0.00 0.00 0.00 0.00 15 1 0.12 -0.06 0.00 0.48 -0.01 0.00 -0.51 -0.85 0.00 16 1 0.34 -0.36 0.00 0.00 0.04 0.00 0.01 0.00 0.00 17 1 -0.09 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.03 -0.07 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.03 -0.07 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 46 47 48 A' A" A' Frequencies -- 3017.9214 3080.2998 3141.7960 Red. masses -- 1.0333 1.1071 1.1009 Frc consts -- 5.5448 6.1888 6.4026 IR Inten -- 42.4374 25.0649 14.5289 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 0.00 0.10 -0.07 0.06 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 17 1 0.19 -0.26 0.00 0.00 0.00 0.02 0.56 -0.77 0.00 18 1 -0.37 0.01 0.55 0.41 -0.02 -0.57 0.11 0.00 -0.18 19 1 -0.37 0.01 -0.55 -0.41 0.02 -0.57 0.11 0.00 0.18 49 50 51 A' A' A' Frequencies -- 3184.5882 3208.1472 3763.3173 Red. masses -- 1.0884 1.0917 1.0650 Frc consts -- 6.5032 6.6198 8.8869 IR Inten -- 4.5643 1.0770 143.7148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.99 0.00 11 1 -0.02 -0.02 0.00 0.69 0.72 0.00 0.00 0.00 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.69 -0.71 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 17 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 6 and mass 12.00000 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 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 229.95786 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1431.348894466.570305886.39825 X -0.38351 0.92354 0.00000 Y 0.92354 0.38351 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06051 0.01939 0.01471 Rotational constants (GHZ): 1.26087 0.40406 0.30660 Zero-point vibrational energy 356900.4 (Joules/Mol) 85.30124 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.89 112.97 175.45 241.14 253.49 (Kelvin) 254.11 320.49 345.52 402.57 411.90 519.25 558.92 609.31 656.51 677.69 754.10 870.98 933.90 979.51 1037.64 1142.65 1194.14 1249.20 1297.06 1408.06 1459.50 1530.72 1685.51 1687.68 1732.21 1762.84 1787.64 1841.11 1877.92 1995.22 2036.50 2099.66 2128.10 2148.48 2164.81 2208.66 2303.12 2358.54 2544.32 4111.84 4342.11 4431.86 4520.34 4581.91 4615.80 5414.57 Zero-point correction= 0.135936 (Hartree/Particle) Thermal correction to Energy= 0.147501 Thermal correction to Enthalpy= 0.148446 Thermal correction to Gibbs Free Energy= 0.097215 Sum of electronic and zero-point Energies= -3108.884382 Sum of electronic and thermal Energies= -3108.872817 Sum of electronic and thermal Enthalpies= -3108.871873 Sum of electronic and thermal Free Energies= -3108.923103 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.559 41.809 107.824 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.200 Rotational 0.889 2.981 31.998 Vibrational 90.781 35.847 33.625 Vibration 1 0.595 1.977 4.791 Vibration 2 0.600 1.964 3.928 Vibration 3 0.609 1.931 3.069 Vibration 4 0.624 1.882 2.462 Vibration 5 0.628 1.872 2.368 Vibration 6 0.628 1.871 2.364 Vibration 7 0.648 1.806 1.937 Vibration 8 0.657 1.779 1.802 Vibration 9 0.680 1.711 1.535 Vibration 10 0.684 1.699 1.496 Vibration 11 0.735 1.553 1.118 Vibration 12 0.757 1.495 1.006 Vibration 13 0.786 1.419 0.880 Vibration 14 0.815 1.347 0.777 Vibration 15 0.828 1.314 0.735 Vibration 16 0.879 1.197 0.600 Vibration 17 0.964 1.020 0.441 Q Log10(Q) Ln(Q) Total Bot 0.192462D-44 -44.715656 -102.961603 Total V=0 0.646416D+18 17.810512 41.010219 Vib (Bot) 0.639419D-59 -59.194215 -136.299716 Vib (Bot) 1 0.408016D+01 0.610677 1.406137 Vib (Bot) 2 0.262348D+01 0.418877 0.964500 Vib (Bot) 3 0.167510D+01 0.224041 0.515873 Vib (Bot) 4 0.120338D+01 0.080401 0.185131 Vib (Bot) 5 0.114150D+01 0.057477 0.132345 Vib (Bot) 6 0.113851D+01 0.056338 0.129724 Vib (Bot) 7 0.886966D+00 -0.052093 -0.119949 Vib (Bot) 8 0.816452D+00 -0.088070 -0.202788 Vib (Bot) 9 0.687212D+00 -0.162909 -0.375112 Vib (Bot) 10 0.669319D+00 -0.174367 -0.401495 Vib (Bot) 11 0.507572D+00 -0.294503 -0.678117 Vib (Bot) 12 0.462659D+00 -0.334739 -0.770766 Vib (Bot) 13 0.413515D+00 -0.383509 -0.883063 Vib (Bot) 14 0.373899D+00 -0.427246 -0.983770 Vib (Bot) 15 0.357796D+00 -0.446364 -1.027791 Vib (Bot) 16 0.306803D+00 -0.513140 -1.181548 Vib (Bot) 17 0.245302D+00 -0.610300 -1.405267 Vib (V=0) 0.214760D+04 3.331953 7.672106 Vib (V=0) 1 0.461068D+01 0.663765 1.528376 Vib (V=0) 2 0.317070D+01 0.501155 1.153952 Vib (V=0) 3 0.224813D+01 0.351822 0.810099 Vib (V=0) 4 0.180312D+01 0.256024 0.589517 Vib (V=0) 5 0.174620D+01 0.242095 0.557445 Vib (V=0) 6 0.174347D+01 0.241414 0.555877 Vib (V=0) 7 0.151819D+01 0.181326 0.417518 Vib (V=0) 8 0.145739D+01 0.163575 0.376646 Vib (V=0) 9 0.134986D+01 0.130288 0.300000 Vib (V=0) 10 0.133546D+01 0.125630 0.289273 Vib (V=0) 11 0.121248D+01 0.083675 0.192669 Vib (V=0) 12 0.118121D+01 0.072329 0.166543 Vib (V=0) 13 0.114884D+01 0.060260 0.138753 Vib (V=0) 14 0.112434D+01 0.050898 0.117196 Vib (V=0) 15 0.111483D+01 0.047209 0.108704 Vib (V=0) 16 0.108662D+01 0.036080 0.083076 Vib (V=0) 17 0.105693D+01 0.024047 0.055370 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.137065D+09 8.136928 18.735968 Rotational 0.219599D+07 6.341631 14.602145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044735 0.000000000 0.000205262 2 8 -0.000045594 0.000000000 -0.000188547 3 6 0.000063253 0.000000000 0.000025661 4 6 0.000052150 0.000000000 -0.000088081 5 6 -0.000010978 0.000000000 0.000169008 6 6 -0.000123459 0.000000000 -0.000063997 7 6 0.000060839 0.000000000 0.000058006 8 6 -0.000208502 0.000000000 0.000061531 9 8 0.000156445 0.000000000 0.000000100 10 1 0.000004233 0.000000000 -0.000055533 11 1 0.000015041 0.000000000 0.000007007 12 35 0.000051947 0.000000000 0.000015080 13 6 0.000021558 0.000000000 -0.000061400 14 8 0.000031691 0.000000000 0.000029892 15 1 -0.000028572 0.000000000 -0.000004040 16 1 -0.000015494 0.000000000 0.000002936 17 1 0.000001788 0.000000000 -0.000039144 18 1 0.000009195 0.000008289 -0.000036872 19 1 0.000009195 -0.000008289 -0.000036872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208502 RMS 0.000065131 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168761 RMS 0.000037124 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 --- 0.00319 0.00411 0.01018 0.01119 0.01229 Eigenvalues --- 0.01744 0.01859 0.01927 0.02198 0.02547 Eigenvalues --- 0.02780 0.02842 0.03208 0.07403 0.08611 Eigenvalues --- 0.08645 0.11187 0.11822 0.12974 0.14376 Eigenvalues --- 0.15278 0.17034 0.17385 0.18338 0.18467 Eigenvalues --- 0.18534 0.19281 0.20974 0.21390 0.22447 Eigenvalues --- 0.23548 0.27350 0.29164 0.29476 0.30225 Eigenvalues --- 0.32843 0.32921 0.34373 0.34721 0.35878 Eigenvalues --- 0.36377 0.36866 0.39757 0.42338 0.43549 Eigenvalues --- 0.47105 0.48107 0.48568 0.51624 0.52459 Eigenvalues --- 0.83429 Angle between quadratic step and forces= 29.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026773 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.36D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69246 -0.00010 0.00000 -0.00053 -0.00053 2.69193 R2 2.05454 0.00001 0.00000 0.00005 0.00005 2.05458 R3 2.06580 0.00002 0.00000 0.00011 0.00011 2.06591 R4 2.06580 0.00002 0.00000 0.00011 0.00011 2.06591 R5 2.58501 0.00011 0.00000 0.00030 0.00030 2.58531 R6 2.60461 0.00002 0.00000 0.00002 0.00002 2.60463 R7 2.65754 0.00008 0.00000 0.00017 0.00017 2.65771 R8 2.66222 0.00002 0.00000 0.00007 0.00007 2.66229 R9 2.04636 0.00000 0.00000 -0.00002 -0.00002 2.04634 R10 2.64548 -0.00005 0.00000 -0.00020 -0.00020 2.64528 R11 2.79210 0.00004 0.00000 0.00022 0.00022 2.79233 R12 2.62333 -0.00003 0.00000 -0.00010 -0.00010 2.62323 R13 3.60785 0.00005 0.00000 0.00035 0.00035 3.60821 R14 2.61999 0.00007 0.00000 0.00021 0.00021 2.62020 R15 2.04308 0.00001 0.00000 0.00001 0.00001 2.04309 R16 2.55542 -0.00017 0.00000 -0.00042 -0.00042 2.55500 R17 1.83026 0.00003 0.00000 0.00010 0.00010 1.83036 R18 2.28171 0.00004 0.00000 0.00001 0.00001 2.28172 R19 2.10157 0.00001 0.00000 0.00003 0.00003 2.10160 A1 1.84959 0.00004 0.00000 0.00034 0.00034 1.84993 A2 1.93549 0.00003 0.00000 0.00028 0.00028 1.93577 A3 1.93549 0.00003 0.00000 0.00028 0.00028 1.93577 A4 1.91253 -0.00003 0.00000 -0.00027 -0.00027 1.91226 A5 1.91253 -0.00003 0.00000 -0.00027 -0.00027 1.91226 A6 1.91703 -0.00003 0.00000 -0.00036 -0.00036 1.91667 A7 2.06313 0.00009 0.00000 0.00031 0.00031 2.06344 A8 2.21102 0.00000 0.00000 -0.00008 -0.00008 2.21094 A9 1.99325 0.00001 0.00000 -0.00010 -0.00010 1.99315 A10 2.07891 -0.00001 0.00000 0.00018 0.00018 2.07909 A11 2.12385 -0.00003 0.00000 -0.00022 -0.00022 2.12363 A12 2.10391 0.00000 0.00000 -0.00008 -0.00008 2.10382 A13 2.05543 0.00003 0.00000 0.00031 0.00031 2.05573 A14 2.06127 0.00004 0.00000 0.00006 0.00006 2.06133 A15 2.01271 -0.00007 0.00000 -0.00035 -0.00035 2.01236 A16 2.20921 0.00003 0.00000 0.00028 0.00028 2.20950 A17 2.10595 0.00003 0.00000 0.00025 0.00025 2.10621 A18 2.14755 -0.00006 0.00000 -0.00037 -0.00037 2.14719 A19 2.02968 0.00002 0.00000 0.00011 0.00011 2.02979 A20 2.10051 -0.00004 0.00000 -0.00019 -0.00019 2.10032 A21 2.11034 0.00000 0.00000 -0.00006 -0.00006 2.11029 A22 2.07233 0.00004 0.00000 0.00025 0.00025 2.07258 A23 2.09588 0.00000 0.00000 -0.00008 -0.00008 2.09580 A24 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A25 2.08501 0.00000 0.00000 0.00008 0.00008 2.08509 A26 1.88966 -0.00008 0.00000 -0.00031 -0.00031 1.88935 A27 2.22713 0.00000 0.00000 0.00005 0.00005 2.22718 A28 1.96225 -0.00003 0.00000 -0.00025 -0.00025 1.96200 A29 2.09381 0.00003 0.00000 0.00020 0.00020 2.09401 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06740 0.00000 0.00000 0.00003 0.00003 -1.06736 D3 1.06740 0.00000 0.00000 -0.00003 -0.00003 1.06736 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.305966D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4248 -DE/DX = -0.0001 ! ! R2 R(1,17) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3679 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3783 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4063 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3999 -DE/DX = -0.0001 ! ! R11 R(5,13) 1.4775 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3882 -DE/DX = 0.0 ! ! R13 R(6,12) 1.9092 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.3864 -DE/DX = 0.0001 ! ! R15 R(7,11) 1.0812 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3523 -DE/DX = -0.0002 ! ! R17 R(9,10) 0.9685 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2074 -DE/DX = 0.0 ! ! R19 R(13,15) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.9738 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8955 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.8955 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.58 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.58 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8378 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2089 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 126.6821 -DE/DX = 0.0 ! ! A9 A(2,3,8) 114.2049 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.113 -DE/DX = 0.0 ! ! A11 A(3,4,5) 121.6877 -DE/DX = 0.0 ! ! A12 A(3,4,16) 120.545 -DE/DX = 0.0 ! ! A13 A(5,4,16) 117.7674 -DE/DX = 0.0 ! ! A14 A(4,5,6) 118.1018 -DE/DX = 0.0 ! ! A15 A(4,5,13) 115.3197 -DE/DX = -0.0001 ! ! A16 A(6,5,13) 126.5785 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.6623 -DE/DX = 0.0 ! ! A18 A(5,6,12) 123.0458 -DE/DX = -0.0001 ! ! A19 A(7,6,12) 116.2919 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.3502 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.9138 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.736 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.085 -DE/DX = 0.0 ! ! A24 A(3,8,9) 120.4529 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4621 -DE/DX = 0.0 ! ! A26 A(8,9,10) 108.2698 -DE/DX = -0.0001 ! ! A27 A(5,13,14) 127.605 -DE/DX = 0.0 ! ! A28 A(5,13,15) 112.4286 -DE/DX = 0.0 ! ! A29 A(14,13,15) 119.9664 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.1575 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.1575 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 180.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 281 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:38:59 2017.