Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379174/Gau-13134.inp" -scrdir="/scratch/webmo-13362/379174/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13135. 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 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C8H8O2 4'-tribromomethylbenzoic acid ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 6 A8 7 D7 0 O 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 O 10 B12 5 A11 6 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 2 A13 7 D12 0 Br 1 B15 2 A14 3 D13 0 Br 1 B16 2 A15 3 D14 0 Br 1 B17 2 A16 3 D15 0 Variables: B1 1.51352 B2 1.40749 B3 1.38554 B4 1.40284 B5 1.39673 B6 1.39802 B7 1.08255 B8 1.08405 B9 1.48795 B10 1.35671 B11 0.97518 B12 1.21418 B13 1.0847 B14 1.08458 B15 1.96519 B16 1.98199 B17 1.98199 A1 118.08731 A2 120.42476 A3 120.33193 A4 119.42675 A5 119.12996 A6 120.06794 A7 119.75543 A8 122.49883 A9 112.96089 A10 105.806 A11 124.72645 A12 118.84998 A13 119.69152 A14 114.63548 A15 109.91041 A16 109.91041 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 -180. D8 0. D9 180. D10 180. D11 -180. D12 180. D13 -180. D14 -59.22796 D15 59.22796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 estimate D2E/DX2 ! ! R2 R(1,16) 1.9652 estimate D2E/DX2 ! ! R3 R(1,17) 1.982 estimate D2E/DX2 ! ! R4 R(1,18) 1.982 estimate D2E/DX2 ! ! R5 R(2,3) 1.4075 estimate D2E/DX2 ! ! R6 R(2,7) 1.398 estimate D2E/DX2 ! ! R7 R(3,4) 1.3855 estimate D2E/DX2 ! ! R8 R(3,15) 1.0846 estimate D2E/DX2 ! ! R9 R(4,5) 1.4028 estimate D2E/DX2 ! ! R10 R(4,14) 1.0847 estimate D2E/DX2 ! ! R11 R(5,6) 1.3967 estimate D2E/DX2 ! ! R12 R(5,10) 1.4879 estimate D2E/DX2 ! ! R13 R(6,7) 1.3949 estimate D2E/DX2 ! ! R14 R(6,9) 1.084 estimate D2E/DX2 ! ! R15 R(7,8) 1.0826 estimate D2E/DX2 ! ! R16 R(10,11) 1.3567 estimate D2E/DX2 ! ! R17 R(10,13) 1.2142 estimate D2E/DX2 ! ! R18 R(11,12) 0.9752 estimate D2E/DX2 ! ! A1 A(2,1,16) 114.6355 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.9104 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.9104 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.1756 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.1756 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.7731 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.0873 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.7827 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.13 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.4248 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.6915 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.8837 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3319 estimate D2E/DX2 ! ! A14 A(3,4,14) 120.8181 estimate D2E/DX2 ! ! A15 A(5,4,14) 118.85 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4267 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.0744 estimate D2E/DX2 ! ! A18 A(6,5,10) 122.4988 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.3011 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.9434 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.7554 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.3855 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.0679 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.5466 estimate D2E/DX2 ! ! A25 A(5,10,11) 112.9609 estimate D2E/DX2 ! ! A26 A(5,10,13) 124.7264 estimate D2E/DX2 ! ! A27 A(11,10,13) 122.3127 estimate D2E/DX2 ! ! A28 A(10,11,12) 105.806 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -59.228 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 120.772 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 59.228 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -120.772 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,15) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,14) 180.0 estimate D2E/DX2 ! ! D17 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(15,3,4,14) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(14,4,5,6) -180.0 estimate D2E/DX2 ! ! D22 D(14,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(4,5,10,13) 0.0 estimate D2E/DX2 ! ! D29 D(6,5,10,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,5,10,13) 180.0 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D35 D(5,10,11,12) 180.0 estimate D2E/DX2 ! ! D36 D(13,10,11,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513525 3 6 0 1.241729 0.000000 2.176193 4 6 0 1.298238 0.000000 3.560582 5 6 0 0.117327 0.000000 4.317823 6 6 0 -1.117013 0.000000 3.664166 7 6 0 -1.175359 0.000000 2.270491 8 1 0 -2.138637 0.000000 1.776510 9 1 0 -2.034804 0.000000 4.241072 10 6 0 0.236529 0.000000 5.800990 11 8 0 -0.966281 0.000000 6.428624 12 1 0 -0.767696 0.000000 7.383369 13 8 0 1.286641 0.000000 6.410490 14 1 0 2.251667 0.000000 4.077834 15 1 0 2.159277 0.000000 1.597909 16 35 0 -1.786312 0.000000 -0.819176 17 35 0 0.953420 1.601152 -0.674967 18 35 0 0.953420 -1.601152 -0.674967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513525 0.000000 3 C 2.505535 1.407487 0.000000 4 C 3.789877 2.424018 1.385542 0.000000 5 C 4.319416 2.806751 2.418854 1.402841 0.000000 6 C 3.830644 2.423423 2.788858 2.417472 1.396733 7 C 2.556677 1.398022 2.418927 2.789806 2.421282 8 H 2.780244 2.154746 3.403912 3.872341 3.398183 9 H 4.703947 3.402931 3.872905 3.401799 2.153499 10 C 5.805810 4.293984 3.761593 2.479245 1.487950 11 O 6.500838 5.009181 4.791500 3.654273 2.372696 12 H 7.423173 5.919833 5.581439 4.345317 3.190743 13 O 6.538336 5.063173 4.234535 2.849932 2.397197 14 H 4.658190 3.412578 2.153187 1.084701 2.147790 15 H 2.686222 2.160925 1.084577 2.143239 3.401101 16 Br 1.965187 2.938095 4.259257 5.356933 5.478375 17 Br 1.981988 2.874403 3.282670 4.541196 5.309490 18 Br 1.981988 2.874403 3.282670 4.541196 5.309490 6 7 8 9 10 6 C 0.000000 7 C 1.394896 0.000000 8 H 2.146383 1.082553 0.000000 9 H 1.084048 2.149845 2.466748 0.000000 10 C 2.529445 3.802348 4.673099 2.755412 0.000000 11 O 2.768564 4.163386 4.797560 2.434569 1.356714 12 H 3.735571 5.129104 5.772031 3.388155 1.874137 13 O 3.649637 4.816746 5.762491 3.967162 1.214178 14 H 3.393984 3.874403 4.956900 4.289578 2.651424 15 H 3.873435 3.401788 4.301623 4.957482 4.621997 16 Br 4.533025 3.149493 2.619488 5.066345 6.922318 17 Br 5.067391 3.971285 4.258431 5.971650 6.709369 18 Br 5.067391 3.971285 4.258431 5.971650 6.709369 11 12 13 14 15 11 O 0.000000 12 H 0.975179 0.000000 13 O 2.252995 2.273059 0.000000 14 H 3.985147 4.476953 2.524393 0.000000 15 H 5.753687 6.483727 4.891056 2.481646 0.000000 16 Br 7.294042 8.265550 7.855642 6.347124 4.627091 17 Br 7.530600 8.394206 7.271755 5.180565 3.030469 18 Br 7.530600 8.394206 7.271755 5.180565 3.030469 16 17 18 16 Br 0.000000 17 Br 3.176573 0.000000 18 Br 3.176573 3.202305 0.000000 Stoichiometry C8H5Br3O2 Framework group CS[SG(C8H5BrO2),X(Br2)] Deg. of freedom 32 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 -0.173744 -1.054489 0.000000 2 6 0 -0.007214 0.449846 0.000000 3 6 0 1.299888 0.971866 0.000000 4 6 0 1.508376 2.341632 0.000000 5 6 0 0.417953 3.224208 0.000000 6 6 0 -0.880814 2.710333 0.000000 7 6 0 -1.092149 1.331539 0.000000 8 1 0 -2.103930 0.946545 0.000000 9 1 0 -1.729556 3.384719 0.000000 10 6 0 0.699621 4.685255 0.000000 11 8 0 -0.426828 5.441421 0.000000 12 1 0 -0.124400 6.368520 0.000000 13 8 0 1.810420 5.175513 0.000000 14 1 0 2.512929 2.750840 0.000000 15 1 0 2.148238 0.296137 0.000000 16 35 0 -2.039343 -1.672146 0.000000 17 35 0 0.699621 -1.830261 -1.601152 18 35 0 0.699621 -1.830261 1.601152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5440172 0.1849939 0.1772292 Standard basis: 6-31G(d) (6D, 7F) There are 172 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 250 basis functions, 549 primitive gaussians, 250 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1956.9179013007 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 250 RedAO= T EigKep= 5.18D-04 NBF= 172 78 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 172 78 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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') (A') (A') (A") (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=743761208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8173.43099146 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0063 ********************************************************************** 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') (A') (A") (A') (A') (A') (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93404-482.92827-482.92820 -61.89582 -61.89042 Alpha occ. eigenvalues -- -61.88963 -56.41636 -56.41194 -56.41182 -56.41087 Alpha occ. eigenvalues -- -56.41080 -56.40648 -56.40646 -56.40639 -56.40629 Alpha occ. eigenvalues -- -19.20709 -19.14851 -10.36478 -10.33301 -10.24315 Alpha occ. eigenvalues -- -10.22452 -10.21897 -10.21837 -10.21812 -10.21556 Alpha occ. eigenvalues -- -8.60626 -8.60099 -8.60077 -6.56087 -6.55558 Alpha occ. eigenvalues -- -6.55557 -6.54654 -6.54641 -6.54131 -6.54130 Alpha occ. eigenvalues -- -6.54109 -6.54108 -2.67628 -2.67230 -2.67220 Alpha occ. eigenvalues -- -2.67097 -2.67096 -2.66707 -2.66706 -2.66689 Alpha occ. eigenvalues -- -2.66688 -2.66077 -2.66076 -2.65551 -2.65551 Alpha occ. eigenvalues -- -2.65550 -2.65549 -1.11521 -1.02375 -0.90494 Alpha occ. eigenvalues -- -0.86646 -0.78879 -0.78369 -0.77528 -0.76849 Alpha occ. eigenvalues -- -0.69369 -0.63822 -0.62569 -0.58669 -0.54269 Alpha occ. eigenvalues -- -0.50278 -0.48564 -0.48027 -0.46505 -0.45912 Alpha occ. eigenvalues -- -0.44845 -0.44747 -0.42133 -0.41667 -0.39123 Alpha occ. eigenvalues -- -0.38322 -0.36753 -0.33064 -0.32548 -0.32072 Alpha occ. eigenvalues -- -0.31105 -0.29499 -0.28990 -0.28742 -0.27830 Alpha occ. eigenvalues -- -0.27647 -0.26687 Alpha virt. eigenvalues -- -0.07932 -0.07376 -0.02615 -0.02588 -0.01327 Alpha virt. eigenvalues -- 0.05707 0.06607 0.09795 0.13194 0.15685 Alpha virt. eigenvalues -- 0.15831 0.17324 0.18418 0.21037 0.23583 Alpha virt. eigenvalues -- 0.25981 0.27571 0.27664 0.28073 0.28571 Alpha virt. eigenvalues -- 0.30205 0.33802 0.34157 0.35721 0.37589 Alpha virt. eigenvalues -- 0.39660 0.40794 0.41147 0.42594 0.42747 Alpha virt. eigenvalues -- 0.43835 0.44780 0.44810 0.45432 0.45896 Alpha virt. eigenvalues -- 0.45977 0.47290 0.47502 0.49156 0.49487 Alpha virt. eigenvalues -- 0.49648 0.52375 0.53685 0.55183 0.55239 Alpha virt. eigenvalues -- 0.55809 0.56780 0.57999 0.58749 0.59261 Alpha virt. eigenvalues -- 0.60853 0.61221 0.62558 0.65830 0.67388 Alpha virt. eigenvalues -- 0.69451 0.69758 0.72394 0.73665 0.75033 Alpha virt. eigenvalues -- 0.78281 0.79422 0.81227 0.81521 0.82005 Alpha virt. eigenvalues -- 0.82550 0.85351 0.85708 0.86551 0.89288 Alpha virt. eigenvalues -- 0.92278 0.92807 0.94355 0.96336 0.97784 Alpha virt. eigenvalues -- 0.97853 1.00597 1.02695 1.03844 1.06629 Alpha virt. eigenvalues -- 1.10410 1.14159 1.17323 1.20721 1.23004 Alpha virt. eigenvalues -- 1.23721 1.26403 1.29021 1.30662 1.32669 Alpha virt. eigenvalues -- 1.38747 1.42371 1.42864 1.44420 1.46466 Alpha virt. eigenvalues -- 1.47377 1.48307 1.48436 1.55206 1.61469 Alpha virt. eigenvalues -- 1.62436 1.64153 1.67861 1.69204 1.76126 Alpha virt. eigenvalues -- 1.76294 1.77538 1.79880 1.82779 1.83704 Alpha virt. eigenvalues -- 1.84525 1.88146 1.90977 1.91090 1.91840 Alpha virt. eigenvalues -- 1.97036 1.99662 2.02197 2.02214 2.03991 Alpha virt. eigenvalues -- 2.08844 2.12113 2.13275 2.16802 2.21423 Alpha virt. eigenvalues -- 2.25321 2.28660 2.29827 2.33737 2.34037 Alpha virt. eigenvalues -- 2.38071 2.46313 2.48292 2.59029 2.59899 Alpha virt. eigenvalues -- 2.63704 2.67819 2.67965 2.74781 2.76945 Alpha virt. eigenvalues -- 2.82636 2.87944 2.90378 2.98000 3.07612 Alpha virt. eigenvalues -- 3.15668 3.40667 3.85150 4.05685 4.08352 Alpha virt. eigenvalues -- 4.11105 4.16146 4.24526 4.30492 4.39823 Alpha virt. eigenvalues -- 4.49079 4.71010 8.58923 8.65179 8.67730 Alpha virt. eigenvalues -- 72.45374 74.14124 74.67998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273396 0.252087 -0.061392 0.005047 0.000331 0.006559 2 C 0.252087 4.830100 0.506514 -0.020766 -0.027348 -0.026569 3 C -0.061392 0.506514 5.008537 0.480065 -0.024592 -0.044574 4 C 0.005047 -0.020766 0.480065 5.010504 0.510188 -0.068576 5 C 0.000331 -0.027348 -0.024592 0.510188 4.922482 0.500026 6 C 0.006559 -0.026569 -0.044574 -0.068576 0.500026 5.037803 7 C -0.052888 0.553170 -0.036801 -0.046085 -0.018416 0.462571 8 H -0.012325 -0.038756 0.005104 0.000549 0.003085 -0.035077 9 H -0.000141 0.003569 0.000505 0.005268 -0.033214 0.357792 10 C 0.000003 0.000269 0.007922 -0.045775 0.296507 -0.035595 11 O 0.000000 0.000001 -0.000057 0.004485 -0.091751 0.001453 12 H 0.000000 0.000001 0.000002 -0.000265 0.011271 -0.000532 13 O 0.000000 -0.000012 0.000920 0.002166 -0.092550 0.004057 14 H -0.000148 0.003518 -0.039312 0.356799 -0.039009 0.005417 15 H -0.008513 -0.046325 0.360332 -0.032318 0.003228 0.000658 16 Br 0.251404 -0.047780 0.004588 -0.000108 -0.000054 0.001175 17 Br 0.246024 -0.057787 -0.009036 0.000090 0.000020 -0.000184 18 Br 0.246024 -0.057787 -0.009036 0.000090 0.000020 -0.000184 7 8 9 10 11 12 1 C -0.052888 -0.012325 -0.000141 0.000003 0.000000 0.000000 2 C 0.553170 -0.038756 0.003569 0.000269 0.000001 0.000001 3 C -0.036801 0.005104 0.000505 0.007922 -0.000057 0.000002 4 C -0.046085 0.000549 0.005268 -0.045775 0.004485 -0.000265 5 C -0.018416 0.003085 -0.033214 0.296507 -0.091751 0.011271 6 C 0.462571 -0.035077 0.357792 -0.035595 0.001453 -0.000532 7 C 4.992219 0.354468 -0.041194 0.004914 0.000359 0.000009 8 H 0.354468 0.540359 -0.004567 -0.000118 -0.000003 0.000000 9 H -0.041194 -0.004567 0.542815 -0.010187 0.008658 -0.000276 10 C 0.004914 -0.000118 -0.010187 4.404912 0.280488 -0.008956 11 O 0.000359 -0.000003 0.008658 0.280488 8.249848 0.221132 12 H 0.000009 0.000000 -0.000276 -0.008956 0.221132 0.351160 13 O -0.000062 0.000000 0.000091 0.572926 -0.094221 0.010575 14 H 0.000499 0.000016 -0.000161 -0.009286 0.000304 -0.000029 15 H 0.004567 -0.000159 0.000016 -0.000150 0.000000 0.000000 16 Br -0.015936 0.015360 0.000017 0.000000 0.000000 0.000000 17 Br 0.002386 0.000239 0.000002 0.000000 0.000000 0.000000 18 Br 0.002386 0.000239 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000148 -0.008513 0.251404 0.246024 0.246024 2 C -0.000012 0.003518 -0.046325 -0.047780 -0.057787 -0.057787 3 C 0.000920 -0.039312 0.360332 0.004588 -0.009036 -0.009036 4 C 0.002166 0.356799 -0.032318 -0.000108 0.000090 0.000090 5 C -0.092550 -0.039009 0.003228 -0.000054 0.000020 0.000020 6 C 0.004057 0.005417 0.000658 0.001175 -0.000184 -0.000184 7 C -0.000062 0.000499 0.004567 -0.015936 0.002386 0.002386 8 H 0.000000 0.000016 -0.000159 0.015360 0.000239 0.000239 9 H 0.000091 -0.000161 0.000016 0.000017 0.000002 0.000002 10 C 0.572926 -0.009286 -0.000150 0.000000 0.000000 0.000000 11 O -0.094221 0.000304 0.000000 0.000000 0.000000 0.000000 12 H 0.010575 -0.000029 0.000000 0.000000 0.000000 0.000000 13 O 8.050144 0.012575 0.000000 0.000000 0.000000 0.000000 14 H 0.012575 0.537876 -0.004432 0.000001 -0.000001 -0.000001 15 H 0.000000 -0.004432 0.544333 0.000154 0.005619 0.005619 16 Br 0.000000 0.000001 0.000154 34.939240 -0.066289 -0.066289 17 Br 0.000000 -0.000001 0.005619 -0.066289 34.969345 -0.067744 18 Br 0.000000 -0.000001 0.005619 -0.066289 -0.067744 34.969345 Mulliken charges: 1 1 C -0.145468 2 C 0.173902 3 C -0.149688 4 C -0.161356 5 C 0.079778 6 C -0.166220 7 C -0.166165 8 H 0.171586 9 H 0.171003 10 C 0.542127 11 O -0.580695 12 H 0.415910 13 O -0.466609 14 H 0.175373 15 H 0.167371 16 Br -0.015484 17 Br -0.022683 18 Br -0.022683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145468 2 C 0.173902 3 C 0.017683 4 C 0.014016 5 C 0.079778 6 C 0.004783 7 C 0.005422 10 C 0.542127 11 O -0.164784 13 O -0.466609 16 Br -0.015484 17 Br -0.022683 18 Br -0.022683 Electronic spatial extent (au): = 5900.0380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3432 Y= 1.1264 Z= 0.0000 Tot= 1.7530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.7649 YY= -105.6753 ZZ= -111.0266 XY= -8.9320 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2760 YY= 2.8136 ZZ= -2.5376 XY= -8.9320 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.5635 YYY= -52.2859 ZZZ= 0.0000 XYY= -55.6340 XXY= -69.2209 XXZ= 0.0000 XZZ= 0.7832 YZZ= -50.7166 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.8842 YYYY= -3913.0084 ZZZZ= -638.5130 XXXY= -275.8268 XXXZ= 0.0000 YYYX= -530.2200 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1082.9501 XXZZ= -285.1420 YYZZ= -871.1103 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -95.8455 N-N= 1.956917901301D+03 E-N=-2.338101416750D+04 KE= 8.121971337518D+03 Symmetry A' KE= 5.172051545692D+03 Symmetry A" KE= 2.949919791827D+03 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 -0.000157572 0.000000000 -0.000259869 2 6 0.000001409 0.000000000 0.000104526 3 6 -0.000038628 0.000000000 -0.000007364 4 6 0.000044579 0.000000000 0.000013377 5 6 -0.000045443 0.000000000 -0.000040827 6 6 0.000051611 0.000000000 0.000000758 7 6 -0.000037694 0.000000000 -0.000007310 8 1 0.000061548 0.000000000 -0.000008996 9 1 0.000032808 0.000000000 0.000011517 10 6 0.000020433 0.000000000 -0.000001357 11 8 -0.000036326 0.000000000 0.000053995 12 1 0.000015507 0.000000000 -0.000017204 13 8 -0.000019295 0.000000000 0.000012457 14 1 0.000021741 0.000000000 -0.000020928 15 1 0.000028953 0.000000000 -0.000001763 16 35 0.000026173 0.000000000 -0.000002398 17 35 0.000015097 -0.000000050 0.000085693 18 35 0.000015097 0.000000050 0.000085693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259869 RMS 0.000051506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206476 RMS 0.000049048 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00587 0.00925 0.01355 0.01461 0.01743 Eigenvalues --- 0.02052 0.02109 0.02131 0.02139 0.02145 Eigenvalues --- 0.02157 0.02193 0.02264 0.10341 0.11226 Eigenvalues --- 0.14767 0.14767 0.15404 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22969 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30999 0.33675 Eigenvalues --- 0.35432 0.35447 0.35510 0.35688 0.41531 Eigenvalues --- 0.42029 0.45175 0.45564 0.46221 0.47593 Eigenvalues --- 0.52333 0.53617 0.98010 RFO step: Lambda=-8.63740795D-07 EMin= 5.87038649D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071298 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.97D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86015 0.00009 0.00000 0.00029 0.00029 2.86044 R2 3.71367 -0.00002 0.00000 -0.00016 -0.00016 3.71351 R3 3.74542 -0.00002 0.00000 -0.00014 -0.00014 3.74527 R4 3.74542 -0.00002 0.00000 -0.00014 -0.00014 3.74527 R5 2.65977 0.00002 0.00000 0.00004 0.00004 2.65981 R6 2.64188 -0.00006 0.00000 -0.00013 -0.00013 2.64175 R7 2.61829 0.00000 0.00000 0.00000 0.00000 2.61830 R8 2.04955 0.00003 0.00000 0.00007 0.00007 2.04963 R9 2.65099 0.00003 0.00000 0.00007 0.00007 2.65105 R10 2.04979 0.00001 0.00000 0.00003 0.00003 2.04981 R11 2.63944 -0.00004 0.00000 -0.00008 -0.00008 2.63936 R12 2.81182 0.00005 0.00000 0.00013 0.00013 2.81195 R13 2.63597 0.00001 0.00000 0.00003 0.00003 2.63600 R14 2.04855 -0.00002 0.00000 -0.00006 -0.00006 2.04849 R15 2.04573 -0.00005 0.00000 -0.00014 -0.00014 2.04559 R16 2.56382 0.00004 0.00000 0.00007 0.00007 2.56389 R17 2.29446 -0.00001 0.00000 -0.00001 -0.00001 2.29445 R18 1.84282 -0.00001 0.00000 -0.00003 -0.00003 1.84279 A1 2.00077 0.00014 0.00000 0.00072 0.00072 2.00149 A2 1.91830 -0.00021 0.00000 -0.00090 -0.00090 1.91740 A3 1.91830 -0.00021 0.00000 -0.00090 -0.00090 1.91740 A4 1.87057 0.00008 0.00000 0.00046 0.00046 1.87103 A5 1.87057 0.00008 0.00000 0.00046 0.00046 1.87103 A6 1.88100 0.00013 0.00000 0.00020 0.00020 1.88119 A7 2.06101 -0.00008 0.00000 -0.00030 -0.00030 2.06071 A8 2.14296 0.00008 0.00000 0.00030 0.00030 2.14327 A9 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A10 2.10181 0.00003 0.00000 0.00014 0.00014 2.10195 A11 2.08901 0.00000 0.00000 0.00003 0.00003 2.08904 A12 2.09237 -0.00003 0.00000 -0.00017 -0.00017 2.09220 A13 2.10019 -0.00004 0.00000 -0.00015 -0.00015 2.10004 A14 2.10867 -0.00001 0.00000 -0.00010 -0.00010 2.10858 A15 2.07432 0.00005 0.00000 0.00025 0.00025 2.07457 A16 2.08439 -0.00001 0.00000 -0.00003 -0.00003 2.08436 A17 2.06079 0.00004 0.00000 0.00015 0.00015 2.06093 A18 2.13801 -0.00003 0.00000 -0.00012 -0.00012 2.13789 A19 2.09965 0.00004 0.00000 0.00016 0.00016 2.09981 A20 2.09341 -0.00005 0.00000 -0.00024 -0.00024 2.09316 A21 2.09013 0.00001 0.00000 0.00008 0.00008 2.09021 A22 2.10112 -0.00002 0.00000 -0.00012 -0.00012 2.10101 A23 2.09558 -0.00003 0.00000 -0.00018 -0.00018 2.09540 A24 2.08648 0.00005 0.00000 0.00030 0.00030 2.08678 A25 1.97154 0.00004 0.00000 0.00014 0.00014 1.97168 A26 2.17689 0.00001 0.00000 0.00003 0.00003 2.17692 A27 2.13476 -0.00004 0.00000 -0.00017 -0.00017 2.13459 A28 1.84666 -0.00003 0.00000 -0.00018 -0.00018 1.84648 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03372 0.00005 0.00000 0.00043 0.00043 -1.03330 D4 2.10787 0.00005 0.00000 0.00043 0.00043 2.10830 D5 1.03372 -0.00005 0.00000 -0.00043 -0.00043 1.03330 D6 -2.10787 -0.00005 0.00000 -0.00043 -0.00043 -2.10830 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003271 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-4.317261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000410 0.000000 -0.000253 2 6 0 -0.000603 0.000000 1.513427 3 6 0 1.241259 0.000000 2.175891 4 6 0 1.298196 0.000000 3.560265 5 6 0 0.117374 0.000000 4.317711 6 6 0 -1.117015 0.000000 3.664238 7 6 0 -1.175771 0.000000 2.270565 8 1 0 -2.138979 0.000000 1.776612 9 1 0 -2.034561 0.000000 4.241472 10 6 0 0.236600 0.000000 5.800948 11 8 0 -0.966148 0.000000 6.428784 12 1 0 -0.767247 0.000000 7.383448 13 8 0 1.286695 0.000000 6.410466 14 1 0 2.251847 0.000000 4.077136 15 1 0 2.158758 0.000000 1.597458 16 35 0 -1.785951 0.000000 -0.820907 17 35 0 0.954051 1.601206 -0.673397 18 35 0 0.954051 -1.601206 -0.673397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513680 0.000000 3 C 2.505463 1.407509 0.000000 4 C 3.789942 2.424134 1.385544 0.000000 5 C 4.319570 2.806764 2.418782 1.402878 0.000000 6 C 3.830835 2.423295 2.788661 2.417448 1.396690 7 C 2.556968 1.397954 2.418883 2.789954 2.421370 8 H 2.780418 2.154511 3.403738 3.872414 3.398281 9 H 4.704253 3.402824 3.872675 3.401663 2.153285 10 C 5.806040 4.294077 3.761698 2.479445 1.488021 11 O 6.501166 5.009292 4.791632 3.654540 2.372899 12 H 7.423414 5.919872 5.581464 4.345433 3.190814 13 O 6.538650 5.063410 4.234818 2.850224 2.397276 14 H 4.658086 3.412644 2.153142 1.084715 2.147988 15 H 2.686017 2.160996 1.084615 2.143170 3.401033 16 Br 1.965102 2.938806 4.259671 5.357856 5.479784 17 Br 1.981913 2.873574 3.280974 4.539404 5.308017 18 Br 1.981913 2.873574 3.280974 4.539404 5.308017 6 7 8 9 10 6 C 0.000000 7 C 1.394911 0.000000 8 H 2.146518 1.082478 0.000000 9 H 1.084015 2.149882 2.467070 0.000000 10 C 2.529388 3.802420 4.673184 2.755020 0.000000 11 O 2.768660 4.163500 4.797732 2.434305 1.356754 12 H 3.735621 5.129178 5.772197 3.387934 1.874037 13 O 3.649601 4.816899 5.762624 3.966771 1.214171 14 H 3.394071 3.874567 4.956992 4.289557 2.651933 15 H 3.873276 3.401787 4.301470 4.957290 4.622123 16 Br 4.534754 3.151113 2.621399 5.068479 6.923847 17 Br 5.066384 3.970757 4.258314 5.970895 6.707886 18 Br 5.066384 3.970757 4.258314 5.970895 6.707886 11 12 13 14 15 11 O 0.000000 12 H 0.975164 0.000000 13 O 2.252917 2.272745 0.000000 14 H 3.985693 4.477346 2.525064 0.000000 15 H 5.753846 6.483763 4.891374 2.481424 0.000000 16 Br 7.295896 8.267357 7.857092 6.347805 4.627009 17 Br 7.529409 8.392823 7.270187 5.178387 3.028525 18 Br 7.529409 8.392823 7.270187 5.178387 3.028525 16 17 18 16 Br 0.000000 17 Br 3.176984 0.000000 18 Br 3.176984 3.202412 0.000000 Stoichiometry C8H5Br3O2 Framework group CS[SG(C8H5BrO2),X(Br2)] Deg. of freedom 32 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 -0.174597 -1.054897 0.000000 2 6 0 -0.008072 0.449596 0.000000 3 6 0 1.299199 0.971250 0.000000 4 6 0 1.508265 2.340930 0.000000 5 6 0 0.418052 3.223824 0.000000 6 6 0 -0.880800 2.710282 0.000000 7 6 0 -1.092699 1.331560 0.000000 8 1 0 -2.104451 0.946701 0.000000 9 1 0 -1.729187 3.385063 0.000000 10 6 0 0.699917 4.684905 0.000000 11 8 0 -0.426364 5.441393 0.000000 12 1 0 -0.123525 6.368341 0.000000 13 8 0 1.810755 5.175057 0.000000 14 1 0 2.513043 2.749621 0.000000 15 1 0 2.147407 0.295282 0.000000 16 35 0 -2.039662 -1.673898 0.000000 17 35 0 0.699917 -1.829070 -1.601206 18 35 0 0.699917 -1.829070 1.601206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5439698 0.1850127 0.1772448 Standard basis: 6-31G(d) (6D, 7F) There are 172 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 250 basis functions, 549 primitive gaussians, 250 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1956.9291197439 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 250 RedAO= T EigKep= 5.18D-04 NBF= 172 78 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 172 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379174/Gau-13135.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 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') (A') (A") (A') (A') (A') (A') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=743761208. 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) = -8173.43099178 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0063 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 -0.000050674 0.000000000 -0.000100221 2 6 -0.000010996 0.000000000 0.000079560 3 6 0.000010414 0.000000000 0.000015347 4 6 0.000010000 0.000000000 -0.000000558 5 6 -0.000017919 0.000000000 0.000003796 6 6 0.000011356 0.000000000 0.000010480 7 6 0.000015991 0.000000000 -0.000032866 8 1 -0.000012285 0.000000000 -0.000028556 9 1 0.000000828 0.000000000 0.000009335 10 6 0.000008833 0.000000000 -0.000015967 11 8 -0.000023606 0.000000000 0.000004992 12 1 0.000008609 0.000000000 -0.000000682 13 8 0.000007129 0.000000000 -0.000004143 14 1 0.000002906 0.000000000 -0.000010701 15 1 -0.000003454 0.000000000 0.000012391 16 35 0.000069106 0.000000000 0.000086088 17 35 -0.000013119 0.000024339 -0.000014147 18 35 -0.000013119 -0.000024339 -0.000014147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100221 RMS 0.000026504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151189 RMS 0.000032057 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.18D-07 DEPred=-4.32D-07 R= 7.36D-01 Trust test= 7.36D-01 RLast= 2.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00587 0.00925 0.01355 0.01461 0.01743 Eigenvalues --- 0.02052 0.02109 0.02131 0.02139 0.02145 Eigenvalues --- 0.02157 0.02193 0.02264 0.10337 0.12139 Eigenvalues --- 0.13528 0.14767 0.14868 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21042 0.22311 Eigenvalues --- 0.22975 0.24022 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30532 0.33476 0.35160 Eigenvalues --- 0.35433 0.35484 0.35543 0.40995 0.41558 Eigenvalues --- 0.42881 0.45194 0.45623 0.46075 0.47643 Eigenvalues --- 0.52333 0.53520 0.98014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.43021060D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76050 0.23950 Iteration 1 RMS(Cart)= 0.00037856 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.46D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86044 0.00004 -0.00007 0.00024 0.00017 2.86061 R2 3.71351 -0.00010 0.00004 -0.00057 -0.00053 3.71297 R3 3.74527 0.00002 0.00003 0.00003 0.00007 3.74534 R4 3.74527 0.00002 0.00003 0.00003 0.00007 3.74534 R5 2.65981 0.00001 -0.00001 0.00004 0.00003 2.65984 R6 2.64175 -0.00004 0.00003 -0.00013 -0.00009 2.64166 R7 2.61830 -0.00001 0.00000 -0.00001 -0.00001 2.61829 R8 2.04963 -0.00001 -0.00002 0.00001 0.00000 2.04962 R9 2.65105 0.00002 -0.00002 0.00006 0.00005 2.65110 R10 2.04981 0.00000 -0.00001 0.00001 0.00000 2.04981 R11 2.63936 -0.00002 0.00002 -0.00006 -0.00004 2.63932 R12 2.81195 -0.00002 -0.00003 0.00002 -0.00001 2.81194 R13 2.63600 0.00000 -0.00001 0.00001 0.00001 2.63601 R14 2.04849 0.00000 0.00001 -0.00002 0.00000 2.04849 R15 2.04559 0.00002 0.00003 -0.00001 0.00002 2.04561 R16 2.56389 0.00002 -0.00002 0.00006 0.00004 2.56394 R17 2.29445 0.00000 0.00000 0.00000 0.00000 2.29445 R18 1.84279 0.00000 0.00001 -0.00001 -0.00001 1.84279 A1 2.00149 -0.00015 -0.00017 -0.00022 -0.00040 2.00109 A2 1.91740 0.00005 0.00022 -0.00022 0.00000 1.91740 A3 1.91740 0.00005 0.00022 -0.00022 0.00000 1.91740 A4 1.87103 0.00002 -0.00011 0.00019 0.00008 1.87111 A5 1.87103 0.00002 -0.00011 0.00019 0.00008 1.87111 A6 1.88119 0.00002 -0.00005 0.00034 0.00029 1.88148 A7 2.06071 0.00011 0.00007 0.00020 0.00028 2.06099 A8 2.14327 -0.00013 -0.00007 -0.00026 -0.00033 2.14293 A9 2.07921 0.00002 0.00000 0.00006 0.00006 2.07926 A10 2.10195 -0.00002 -0.00003 0.00001 -0.00002 2.10192 A11 2.08904 0.00002 -0.00001 0.00009 0.00008 2.08913 A12 2.09220 0.00000 0.00004 -0.00010 -0.00006 2.09213 A13 2.10004 0.00000 0.00004 -0.00007 -0.00004 2.10000 A14 2.10858 -0.00001 0.00002 -0.00009 -0.00006 2.10851 A15 2.07457 0.00001 -0.00006 0.00016 0.00010 2.07467 A16 2.08436 0.00001 0.00001 0.00002 0.00002 2.08439 A17 2.06093 0.00000 -0.00003 0.00008 0.00004 2.06098 A18 2.13789 -0.00001 0.00003 -0.00010 -0.00007 2.13782 A19 2.09981 -0.00001 -0.00004 0.00005 0.00001 2.09982 A20 2.09316 0.00000 0.00006 -0.00013 -0.00007 2.09309 A21 2.09021 0.00001 -0.00002 0.00008 0.00006 2.09027 A22 2.10101 0.00000 0.00003 -0.00006 -0.00003 2.10098 A23 2.09540 -0.00002 0.00004 -0.00019 -0.00014 2.09525 A24 2.08678 0.00002 -0.00007 0.00024 0.00017 2.08695 A25 1.97168 0.00000 -0.00003 0.00006 0.00003 1.97171 A26 2.17692 -0.00001 -0.00001 0.00000 -0.00001 2.17691 A27 2.13459 0.00001 0.00004 -0.00006 -0.00002 2.13457 A28 1.84648 -0.00001 0.00004 -0.00013 -0.00009 1.84639 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03330 -0.00004 -0.00010 -0.00007 -0.00017 -1.03347 D4 2.10830 -0.00004 -0.00010 -0.00007 -0.00017 2.10812 D5 1.03330 0.00004 0.00010 0.00007 0.00017 1.03347 D6 -2.10830 0.00004 0.00010 0.00007 0.00017 -2.10812 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002189 0.001800 NO RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.279056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000460 0.000000 -0.000325 2 6 0 -0.000310 0.000000 1.513445 3 6 0 1.241534 0.000000 2.175978 4 6 0 1.298371 0.000000 3.560352 5 6 0 0.117444 0.000000 4.317681 6 6 0 -1.116868 0.000000 3.664112 7 6 0 -1.175516 0.000000 2.270430 8 1 0 -2.138610 0.000000 1.776232 9 1 0 -2.034420 0.000000 4.241332 10 6 0 0.236440 0.000000 5.800932 11 8 0 -0.966408 0.000000 6.428627 12 1 0 -0.767542 0.000000 7.383295 13 8 0 1.286446 0.000000 6.410602 14 1 0 2.252018 0.000000 4.077232 15 1 0 2.159108 0.000000 1.597669 16 35 0 -1.786256 0.000000 -0.819748 17 35 0 0.953587 1.601404 -0.673689 18 35 0 0.953587 -1.601404 -0.673689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513769 0.000000 3 C 2.505762 1.407525 0.000000 4 C 3.790169 2.424129 1.385540 0.000000 5 C 4.319615 2.806707 2.418774 1.402902 0.000000 6 C 3.830726 2.423235 2.788656 2.417467 1.396667 7 C 2.556772 1.397904 2.418895 2.789985 2.421360 8 H 2.779899 2.154387 3.403700 3.872457 3.398344 9 H 4.704109 3.402788 3.872668 3.401651 2.153218 10 C 5.806091 4.294018 3.761715 2.479495 1.488016 11 O 6.501113 5.009228 4.791663 3.654617 2.372937 12 H 7.423359 5.919779 5.581446 4.345445 3.190798 13 O 6.538815 5.063387 4.234862 2.850275 2.397266 14 H 4.658339 3.412622 2.153101 1.084715 2.148073 15 H 2.686507 2.161060 1.084613 2.143127 3.401008 16 Br 1.964821 2.938263 4.259329 5.357257 5.478800 17 Br 1.981949 2.873668 3.281465 4.539876 5.308239 18 Br 1.981949 2.873668 3.281465 4.539876 5.308239 6 7 8 9 10 6 C 0.000000 7 C 1.394915 0.000000 8 H 2.146636 1.082489 0.000000 9 H 1.084013 2.149923 2.467301 0.000000 10 C 2.529317 3.802376 4.673229 2.754842 0.000000 11 O 2.768607 4.163452 4.797795 2.434114 1.356777 12 H 3.735553 5.129116 5.772260 3.387759 1.873994 13 O 3.649538 4.816875 5.762673 3.966596 1.214171 14 H 3.394121 3.874600 4.957037 4.289577 2.652111 15 H 3.873268 3.401813 4.301426 4.957280 4.622128 16 Br 4.533550 3.149953 2.619784 5.067160 6.922767 17 Br 5.066339 3.970568 4.257733 5.970771 6.708167 18 Br 5.066339 3.970568 4.257733 5.970771 6.708167 11 12 13 14 15 11 O 0.000000 12 H 0.975161 0.000000 13 O 2.252926 2.272664 0.000000 14 H 3.985890 4.477476 2.525261 0.000000 15 H 5.753869 6.483730 4.891407 2.481303 0.000000 16 Br 7.294594 8.266057 7.856173 6.347288 4.627073 17 Br 7.529527 8.392960 7.270658 5.178964 3.029331 18 Br 7.529527 8.392960 7.270658 5.178964 3.029331 16 17 18 16 Br 0.000000 17 Br 3.176880 0.000000 18 Br 3.176880 3.202808 0.000000 Stoichiometry C8H5Br3O2 Framework group CS[SG(C8H5BrO2),X(Br2)] Deg. of freedom 32 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 -0.174382 -1.055102 0.000000 2 6 0 -0.007582 0.449449 0.000000 3 6 0 1.299651 0.971242 0.000000 4 6 0 1.508548 2.340944 0.000000 5 6 0 0.418173 3.223677 0.000000 6 6 0 -0.880587 2.709965 0.000000 7 6 0 -1.092309 1.331211 0.000000 8 1 0 -2.103955 0.946044 0.000000 9 1 0 -1.729016 3.384689 0.000000 10 6 0 0.699736 4.684812 0.000000 11 8 0 -0.426698 5.441113 0.000000 12 1 0 -0.123942 6.368085 0.000000 13 8 0 1.810478 5.175182 0.000000 14 1 0 2.513301 2.749696 0.000000 15 1 0 2.147983 0.295432 0.000000 16 35 0 -2.039533 -1.672948 0.000000 17 35 0 0.699736 -1.829404 -1.601404 18 35 0 0.699736 -1.829404 1.601404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5439340 0.1850186 0.1772588 Standard basis: 6-31G(d) (6D, 7F) There are 172 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 250 basis functions, 549 primitive gaussians, 250 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1956.9473108287 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 250 RedAO= T EigKep= 5.18D-04 NBF= 172 78 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 172 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379174/Gau-13135.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 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') (A') (A") (A') (A') (A') (A') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=743761208. 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) = -8173.43099187 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0063 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 -0.000015493 0.000000000 -0.000010957 2 6 0.000022291 0.000000000 0.000030251 3 6 -0.000001033 0.000000000 -0.000005932 4 6 -0.000004910 0.000000000 -0.000000585 5 6 0.000002888 0.000000000 0.000010014 6 6 -0.000004324 0.000000000 0.000006367 7 6 0.000002260 0.000000000 0.000008635 8 1 -0.000008353 0.000000000 0.000012957 9 1 -0.000004478 0.000000000 0.000004555 10 6 0.000006882 0.000000000 -0.000015166 11 8 -0.000004319 0.000000000 -0.000003875 12 1 0.000002943 0.000000000 0.000005205 13 8 0.000007333 0.000000000 -0.000002032 14 1 -0.000003004 0.000000000 -0.000002272 15 1 -0.000005512 0.000000000 -0.000000989 16 35 0.000013891 0.000000000 -0.000015548 17 35 -0.000003531 -0.000009364 -0.000010315 18 35 -0.000003531 0.000009364 -0.000010315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030251 RMS 0.000008229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050658 RMS 0.000011714 Search for a local minimum. Step number 3 out of a maximum of 92 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 3 DE= -9.25D-08 DEPred=-1.28D-07 R= 7.23D-01 Trust test= 7.23D-01 RLast= 1.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00587 0.00925 0.01355 0.01461 0.01743 Eigenvalues --- 0.02052 0.02109 0.02131 0.02139 0.02145 Eigenvalues --- 0.02157 0.02193 0.02264 0.10342 0.11728 Eigenvalues --- 0.13870 0.14767 0.14932 0.15991 0.16000 Eigenvalues --- 0.16000 0.16025 0.16088 0.22025 0.22963 Eigenvalues --- 0.23431 0.24050 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25431 0.29942 0.33365 0.35055 Eigenvalues --- 0.35434 0.35482 0.35563 0.40352 0.41537 Eigenvalues --- 0.42159 0.45188 0.45634 0.46104 0.47622 Eigenvalues --- 0.52348 0.53504 0.98025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.09464463D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73240 0.21952 0.04809 Iteration 1 RMS(Cart)= 0.00011160 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.54D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86061 0.00005 -0.00006 0.00017 0.00011 2.86072 R2 3.71297 -0.00001 0.00015 -0.00020 -0.00005 3.71293 R3 3.74534 0.00000 -0.00001 -0.00001 -0.00002 3.74532 R4 3.74534 0.00000 -0.00001 -0.00001 -0.00002 3.74532 R5 2.65984 -0.00001 -0.00001 -0.00001 -0.00002 2.65982 R6 2.64166 0.00003 0.00003 0.00001 0.00004 2.64170 R7 2.61829 0.00000 0.00000 -0.00001 -0.00001 2.61829 R8 2.04962 0.00000 0.00000 -0.00001 -0.00001 2.04961 R9 2.65110 -0.00001 -0.00002 0.00000 -0.00001 2.65109 R10 2.04981 0.00000 0.00000 -0.00001 -0.00001 2.04981 R11 2.63932 0.00000 0.00002 -0.00002 0.00000 2.63932 R12 2.81194 -0.00002 0.00000 -0.00003 -0.00004 2.81191 R13 2.63601 0.00000 0.00000 0.00001 0.00001 2.63601 R14 2.04849 0.00001 0.00000 0.00001 0.00001 2.04850 R15 2.04561 0.00000 0.00000 0.00001 0.00001 2.04561 R16 2.56394 0.00001 -0.00002 0.00002 0.00001 2.56395 R17 2.29445 0.00000 0.00000 0.00000 0.00000 2.29445 R18 1.84279 0.00000 0.00000 0.00000 0.00001 1.84279 A1 2.00109 0.00005 0.00007 0.00007 0.00014 2.00123 A2 1.91740 0.00001 0.00004 0.00001 0.00005 1.91745 A3 1.91740 0.00001 0.00004 0.00001 0.00005 1.91745 A4 1.87111 -0.00003 -0.00004 -0.00004 -0.00008 1.87103 A5 1.87111 -0.00003 -0.00004 -0.00004 -0.00008 1.87103 A6 1.88148 -0.00003 -0.00009 -0.00002 -0.00011 1.88137 A7 2.06099 -0.00002 -0.00006 0.00001 -0.00005 2.06094 A8 2.14293 0.00003 0.00007 -0.00001 0.00007 2.14300 A9 2.07926 -0.00001 -0.00002 -0.00001 -0.00002 2.07924 A10 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A11 2.08913 0.00000 -0.00002 0.00001 -0.00001 2.08912 A12 2.09213 0.00000 0.00002 -0.00001 0.00001 2.09215 A13 2.10000 0.00001 0.00002 0.00000 0.00002 2.10002 A14 2.10851 0.00000 0.00002 -0.00002 0.00000 2.10851 A15 2.07467 0.00000 -0.00004 0.00002 -0.00002 2.07466 A16 2.08439 0.00000 -0.00001 0.00001 0.00000 2.08439 A17 2.06098 -0.00001 -0.00002 0.00000 -0.00002 2.06096 A18 2.13782 0.00000 0.00002 -0.00001 0.00001 2.13783 A19 2.09982 -0.00001 -0.00001 -0.00001 -0.00002 2.09980 A20 2.09309 0.00000 0.00003 -0.00002 0.00001 2.09311 A21 2.09027 0.00000 -0.00002 0.00003 0.00001 2.09028 A22 2.10098 0.00000 0.00001 0.00001 0.00002 2.10100 A23 2.09525 0.00001 0.00005 0.00001 0.00005 2.09531 A24 2.08695 -0.00002 -0.00006 -0.00002 -0.00008 2.08688 A25 1.97171 0.00000 -0.00001 0.00000 -0.00001 1.97169 A26 2.17691 0.00000 0.00000 -0.00001 -0.00001 2.17690 A27 2.13457 0.00001 0.00001 0.00001 0.00002 2.13459 A28 1.84639 0.00000 0.00003 -0.00002 0.00001 1.84640 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03347 0.00001 0.00003 0.00001 0.00004 -1.03344 D4 2.10812 0.00001 0.00003 0.00001 0.00004 2.10816 D5 1.03347 -0.00001 -0.00003 -0.00001 -0.00004 1.03344 D6 -2.10812 -0.00001 -0.00003 -0.00001 -0.00004 -2.10816 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.889909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 -DE/DX = 0.0 ! ! R2 R(1,16) 1.9648 -DE/DX = 0.0 ! ! R3 R(1,17) 1.9819 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9819 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3979 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3855 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4029 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0847 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R12 R(5,10) 1.488 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R14 R(6,9) 1.084 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0825 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3568 -DE/DX = 0.0 ! ! R17 R(10,13) 1.2142 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9752 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.654 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 109.8586 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.8586 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.2065 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.2065 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.8009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.086 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.7811 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.133 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4313 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.6982 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.8705 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.321 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.8089 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.8701 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4267 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.0853 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.4881 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3109 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9253 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7638 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3771 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.0492 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5737 -DE/DX = 0.0 ! ! A25 A(5,10,11) 112.9706 -DE/DX = 0.0 ! ! A26 A(5,10,13) 124.7278 -DE/DX = 0.0 ! ! A27 A(11,10,13) 122.3016 -DE/DX = 0.0 ! ! A28 A(10,11,12) 105.7905 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.2136 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 120.7864 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.2136 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -120.7864 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) 0.0 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) 180.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 180.0 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000460 0.000000 -0.000325 2 6 0 -0.000310 0.000000 1.513445 3 6 0 1.241534 0.000000 2.175978 4 6 0 1.298371 0.000000 3.560352 5 6 0 0.117444 0.000000 4.317681 6 6 0 -1.116868 0.000000 3.664112 7 6 0 -1.175516 0.000000 2.270430 8 1 0 -2.138610 0.000000 1.776232 9 1 0 -2.034420 0.000000 4.241332 10 6 0 0.236440 0.000000 5.800932 11 8 0 -0.966408 0.000000 6.428627 12 1 0 -0.767542 0.000000 7.383295 13 8 0 1.286446 0.000000 6.410602 14 1 0 2.252018 0.000000 4.077232 15 1 0 2.159108 0.000000 1.597669 16 35 0 -1.786256 0.000000 -0.819748 17 35 0 0.953587 1.601404 -0.673689 18 35 0 0.953587 -1.601404 -0.673689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513769 0.000000 3 C 2.505762 1.407525 0.000000 4 C 3.790169 2.424129 1.385540 0.000000 5 C 4.319615 2.806707 2.418774 1.402902 0.000000 6 C 3.830726 2.423235 2.788656 2.417467 1.396667 7 C 2.556772 1.397904 2.418895 2.789985 2.421360 8 H 2.779899 2.154387 3.403700 3.872457 3.398344 9 H 4.704109 3.402788 3.872668 3.401651 2.153218 10 C 5.806091 4.294018 3.761715 2.479495 1.488016 11 O 6.501113 5.009228 4.791663 3.654617 2.372937 12 H 7.423359 5.919779 5.581446 4.345445 3.190798 13 O 6.538815 5.063387 4.234862 2.850275 2.397266 14 H 4.658339 3.412622 2.153101 1.084715 2.148073 15 H 2.686507 2.161060 1.084613 2.143127 3.401008 16 Br 1.964821 2.938263 4.259329 5.357257 5.478800 17 Br 1.981949 2.873668 3.281465 4.539876 5.308239 18 Br 1.981949 2.873668 3.281465 4.539876 5.308239 6 7 8 9 10 6 C 0.000000 7 C 1.394915 0.000000 8 H 2.146636 1.082489 0.000000 9 H 1.084013 2.149923 2.467301 0.000000 10 C 2.529317 3.802376 4.673229 2.754842 0.000000 11 O 2.768607 4.163452 4.797795 2.434114 1.356777 12 H 3.735553 5.129116 5.772260 3.387759 1.873994 13 O 3.649538 4.816875 5.762673 3.966596 1.214171 14 H 3.394121 3.874600 4.957037 4.289577 2.652111 15 H 3.873268 3.401813 4.301426 4.957280 4.622128 16 Br 4.533550 3.149953 2.619784 5.067160 6.922767 17 Br 5.066339 3.970568 4.257733 5.970771 6.708167 18 Br 5.066339 3.970568 4.257733 5.970771 6.708167 11 12 13 14 15 11 O 0.000000 12 H 0.975161 0.000000 13 O 2.252926 2.272664 0.000000 14 H 3.985890 4.477476 2.525261 0.000000 15 H 5.753869 6.483730 4.891407 2.481303 0.000000 16 Br 7.294594 8.266057 7.856173 6.347288 4.627073 17 Br 7.529527 8.392960 7.270658 5.178964 3.029331 18 Br 7.529527 8.392960 7.270658 5.178964 3.029331 16 17 18 16 Br 0.000000 17 Br 3.176880 0.000000 18 Br 3.176880 3.202808 0.000000 Stoichiometry C8H5Br3O2 Framework group CS[SG(C8H5BrO2),X(Br2)] Deg. of freedom 32 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 -0.174382 -1.055102 0.000000 2 6 0 -0.007582 0.449449 0.000000 3 6 0 1.299651 0.971242 0.000000 4 6 0 1.508548 2.340944 0.000000 5 6 0 0.418173 3.223677 0.000000 6 6 0 -0.880587 2.709965 0.000000 7 6 0 -1.092309 1.331211 0.000000 8 1 0 -2.103955 0.946044 0.000000 9 1 0 -1.729016 3.384689 0.000000 10 6 0 0.699736 4.684812 0.000000 11 8 0 -0.426698 5.441113 0.000000 12 1 0 -0.123942 6.368085 0.000000 13 8 0 1.810478 5.175182 0.000000 14 1 0 2.513301 2.749696 0.000000 15 1 0 2.147983 0.295432 0.000000 16 35 0 -2.039533 -1.672948 0.000000 17 35 0 0.699736 -1.829404 -1.601404 18 35 0 0.699736 -1.829404 1.601404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5439340 0.1850186 0.1772588 ********************************************************************** 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') (A') (A") (A') (A') (A') (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93412-482.92828-482.92821 -61.89590 -61.89043 Alpha occ. eigenvalues -- -61.88964 -56.41644 -56.41202 -56.41190 -56.41088 Alpha occ. eigenvalues -- -56.41081 -56.40649 -56.40647 -56.40640 -56.40630 Alpha occ. eigenvalues -- -19.20706 -19.14849 -10.36479 -10.33299 -10.24312 Alpha occ. eigenvalues -- -10.22451 -10.21894 -10.21834 -10.21808 -10.21556 Alpha occ. eigenvalues -- -8.60634 -8.60100 -8.60078 -6.56095 -6.55558 Alpha occ. eigenvalues -- -6.55558 -6.54662 -6.54649 -6.54132 -6.54131 Alpha occ. eigenvalues -- -6.54110 -6.54109 -2.67636 -2.67238 -2.67228 Alpha occ. eigenvalues -- -2.67098 -2.67097 -2.66708 -2.66707 -2.66690 Alpha occ. eigenvalues -- -2.66689 -2.66085 -2.66084 -2.65552 -2.65552 Alpha occ. eigenvalues -- -2.65551 -2.65551 -1.11518 -1.02372 -0.90494 Alpha occ. eigenvalues -- -0.86647 -0.78879 -0.78371 -0.77531 -0.76850 Alpha occ. eigenvalues -- -0.69363 -0.63819 -0.62567 -0.58668 -0.54266 Alpha occ. eigenvalues -- -0.50276 -0.48563 -0.48027 -0.46504 -0.45908 Alpha occ. eigenvalues -- -0.44847 -0.44745 -0.42136 -0.41667 -0.39121 Alpha occ. eigenvalues -- -0.38322 -0.36752 -0.33063 -0.32549 -0.32075 Alpha occ. eigenvalues -- -0.31101 -0.29504 -0.28993 -0.28742 -0.27834 Alpha occ. eigenvalues -- -0.27645 -0.26683 Alpha virt. eigenvalues -- -0.07927 -0.07378 -0.02607 -0.02587 -0.01326 Alpha virt. eigenvalues -- 0.05705 0.06611 0.09797 0.13197 0.15684 Alpha virt. eigenvalues -- 0.15831 0.17315 0.18415 0.21037 0.23580 Alpha virt. eigenvalues -- 0.25981 0.27568 0.27665 0.28073 0.28573 Alpha virt. eigenvalues -- 0.30204 0.33801 0.34154 0.35719 0.37589 Alpha virt. eigenvalues -- 0.39658 0.40791 0.41149 0.42594 0.42747 Alpha virt. eigenvalues -- 0.43833 0.44780 0.44805 0.45431 0.45891 Alpha virt. eigenvalues -- 0.45973 0.47284 0.47504 0.49155 0.49482 Alpha virt. eigenvalues -- 0.49650 0.52373 0.53686 0.55184 0.55241 Alpha virt. eigenvalues -- 0.55810 0.56785 0.58003 0.58752 0.59260 Alpha virt. eigenvalues -- 0.60852 0.61218 0.62558 0.65831 0.67389 Alpha virt. eigenvalues -- 0.69450 0.69757 0.72391 0.73670 0.75040 Alpha virt. eigenvalues -- 0.78285 0.79431 0.81234 0.81523 0.82004 Alpha virt. eigenvalues -- 0.82549 0.85355 0.85719 0.86557 0.89292 Alpha virt. eigenvalues -- 0.92284 0.92813 0.94372 0.96336 0.97774 Alpha virt. eigenvalues -- 0.97857 1.00585 1.02686 1.03844 1.06628 Alpha virt. eigenvalues -- 1.10411 1.14156 1.17327 1.20732 1.23010 Alpha virt. eigenvalues -- 1.23731 1.26408 1.29024 1.30659 1.32667 Alpha virt. eigenvalues -- 1.38752 1.42372 1.42869 1.44424 1.46463 Alpha virt. eigenvalues -- 1.47375 1.48307 1.48433 1.55206 1.61462 Alpha virt. eigenvalues -- 1.62440 1.64147 1.67862 1.69198 1.76117 Alpha virt. eigenvalues -- 1.76297 1.77539 1.79889 1.82776 1.83718 Alpha virt. eigenvalues -- 1.84527 1.88143 1.90978 1.91093 1.91844 Alpha virt. eigenvalues -- 1.97043 1.99662 2.02210 2.02220 2.03994 Alpha virt. eigenvalues -- 2.08843 2.12113 2.13280 2.16800 2.21424 Alpha virt. eigenvalues -- 2.25323 2.28661 2.29827 2.33729 2.34025 Alpha virt. eigenvalues -- 2.38077 2.46312 2.48291 2.59030 2.59900 Alpha virt. eigenvalues -- 2.63703 2.67818 2.67961 2.74778 2.76951 Alpha virt. eigenvalues -- 2.82633 2.87945 2.90369 2.98004 3.07610 Alpha virt. eigenvalues -- 3.15663 3.40668 3.85151 4.05688 4.08353 Alpha virt. eigenvalues -- 4.11114 4.16145 4.24525 4.30499 4.39820 Alpha virt. eigenvalues -- 4.49075 4.71009 8.58926 8.65175 8.67719 Alpha virt. eigenvalues -- 72.45506 74.14061 74.67905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273201 0.252111 -0.061382 0.005043 0.000331 0.006557 2 C 0.252111 4.830211 0.506484 -0.020780 -0.027351 -0.026561 3 C -0.061382 0.506484 5.008579 0.480138 -0.024582 -0.044583 4 C 0.005043 -0.020780 0.480138 5.010494 0.510112 -0.068593 5 C 0.000331 -0.027351 -0.024582 0.510112 4.922367 0.500106 6 C 0.006557 -0.026561 -0.044583 -0.068593 0.500106 5.037780 7 C -0.052878 0.553266 -0.036810 -0.046070 -0.018432 0.462567 8 H -0.012335 -0.038780 0.005110 0.000549 0.003084 -0.035071 9 H -0.000141 0.003570 0.000505 0.005271 -0.033222 0.357786 10 C 0.000003 0.000269 0.007919 -0.045779 0.296555 -0.035579 11 O 0.000000 0.000001 -0.000057 0.004484 -0.091703 0.001438 12 H 0.000000 0.000001 0.000002 -0.000265 0.011268 -0.000532 13 O 0.000000 -0.000012 0.000919 0.002179 -0.092522 0.004056 14 H -0.000148 0.003518 -0.039313 0.356807 -0.038995 0.005414 15 H -0.008510 -0.046315 0.360313 -0.032310 0.003227 0.000659 16 Br 0.251481 -0.047759 0.004586 -0.000108 -0.000054 0.001171 17 Br 0.245999 -0.057848 -0.009074 0.000091 0.000020 -0.000185 18 Br 0.245999 -0.057848 -0.009074 0.000091 0.000020 -0.000185 7 8 9 10 11 12 1 C -0.052878 -0.012335 -0.000141 0.000003 0.000000 0.000000 2 C 0.553266 -0.038780 0.003570 0.000269 0.000001 0.000001 3 C -0.036810 0.005110 0.000505 0.007919 -0.000057 0.000002 4 C -0.046070 0.000549 0.005271 -0.045779 0.004484 -0.000265 5 C -0.018432 0.003084 -0.033222 0.296555 -0.091703 0.011268 6 C 0.462567 -0.035071 0.357786 -0.035579 0.001438 -0.000532 7 C 4.992133 0.354467 -0.041196 0.004912 0.000358 0.000009 8 H 0.354467 0.540423 -0.004563 -0.000118 -0.000003 0.000000 9 H -0.041196 -0.004563 0.542832 -0.010202 0.008669 -0.000276 10 C 0.004912 -0.000118 -0.010202 4.404929 0.280438 -0.008960 11 O 0.000358 -0.000003 0.008669 0.280438 8.249919 0.221129 12 H 0.000009 0.000000 -0.000276 -0.008960 0.221129 0.351164 13 O -0.000062 0.000000 0.000092 0.572926 -0.094250 0.010591 14 H 0.000500 0.000016 -0.000161 -0.009269 0.000304 -0.000029 15 H 0.004567 -0.000160 0.000016 -0.000150 0.000000 0.000000 16 Br -0.015916 0.015367 0.000017 0.000000 0.000000 0.000000 17 Br 0.002391 0.000239 0.000002 0.000000 0.000000 0.000000 18 Br 0.002391 0.000239 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000148 -0.008510 0.251481 0.245999 0.245999 2 C -0.000012 0.003518 -0.046315 -0.047759 -0.057848 -0.057848 3 C 0.000919 -0.039313 0.360313 0.004586 -0.009074 -0.009074 4 C 0.002179 0.356807 -0.032310 -0.000108 0.000091 0.000091 5 C -0.092522 -0.038995 0.003227 -0.000054 0.000020 0.000020 6 C 0.004056 0.005414 0.000659 0.001171 -0.000185 -0.000185 7 C -0.000062 0.000500 0.004567 -0.015916 0.002391 0.002391 8 H 0.000000 0.000016 -0.000160 0.015367 0.000239 0.000239 9 H 0.000092 -0.000161 0.000016 0.000017 0.000002 0.000002 10 C 0.572926 -0.009269 -0.000150 0.000000 0.000000 0.000000 11 O -0.094250 0.000304 0.000000 0.000000 0.000000 0.000000 12 H 0.010591 -0.000029 0.000000 0.000000 0.000000 0.000000 13 O 8.050144 0.012549 0.000000 0.000000 0.000000 0.000000 14 H 0.012549 0.537892 -0.004435 0.000001 -0.000001 -0.000001 15 H 0.000000 -0.004435 0.544344 0.000154 0.005621 0.005621 16 Br 0.000000 0.000001 0.000154 34.938837 -0.066245 -0.066245 17 Br 0.000000 -0.000001 0.005621 -0.066245 34.969368 -0.067673 18 Br 0.000000 -0.000001 0.005621 -0.066245 -0.067673 34.969368 Mulliken charges: 1 1 C -0.145332 2 C 0.173823 3 C -0.149679 4 C -0.161355 5 C 0.079772 6 C -0.166246 7 C -0.166197 8 H 0.171537 9 H 0.170998 10 C 0.542106 11 O -0.580726 12 H 0.415899 13 O -0.466611 14 H 0.175350 15 H 0.167356 16 Br -0.015286 17 Br -0.022705 18 Br -0.022705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145332 2 C 0.173823 3 C 0.017677 4 C 0.013995 5 C 0.079772 6 C 0.004752 7 C 0.005340 10 C 0.542106 11 O -0.164826 13 O -0.466611 16 Br -0.015286 17 Br -0.022705 18 Br -0.022705 Electronic spatial extent (au): = 5899.4050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3445 Y= 1.1213 Z= 0.0000 Tot= 1.7507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.7589 YY= -105.6958 ZZ= -111.0248 XY= -8.9221 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2657 YY= 2.7974 ZZ= -2.5316 XY= -8.9221 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.5667 YYY= -52.3614 ZZZ= 0.0000 XYY= -55.6184 XXY= -69.2356 XXZ= 0.0000 XZZ= 0.7912 YZZ= -50.7001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.9567 YYYY= -3912.8084 ZZZZ= -638.6457 XXXY= -275.9567 XXXZ= 0.0000 YYYX= -530.1206 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1082.7927 XXZZ= -285.1676 YYZZ= -871.0243 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -95.9022 N-N= 1.956947310829D+03 E-N=-2.338107093657D+04 KE= 8.121971448234D+03 Symmetry A' KE= 5.172052167429D+03 Symmetry A" KE= 2.949919280805D+03 B after Tr= -0.000284 0.000000 -0.000667 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 C,5,B9,6,A8,7,D7,0 O,10,B10,5,A9,6,D8,0 H,11,B11,10,A10,5,D9,0 O,10,B12,5,A11,6,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,2,A13,7,D12,0 Br,1,B15,2,A14,3,D13,0 Br,1,B16,2,A15,3,D14,0 Br,1,B17,2,A16,3,D15,0 Variables: B1=1.51376936 B2=1.40752503 B3=1.38554019 B4=1.40290231 B5=1.39666731 B6=1.39790432 B7=1.08248852 B8=1.08401307 B9=1.4880164 B10=1.35677718 B11=0.97516051 B12=1.21417081 B13=1.08471505 B14=1.08461254 B15=1.96482082 B16=1.98194882 B17=1.98194882 A1=118.08595328 A2=120.43129521 A3=120.32104373 A4=119.42667136 A5=119.13295038 A6=120.04922393 A7=119.76379337 A8=122.48805825 A9=112.97060808 A10=105.7904818 A11=124.72775172 A12=118.87005143 A13=119.69820004 A14=114.65401031 A15=109.85864808 A16=109.85864808 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=0. D9=180. D10=180. D11=180. D12=180. D13=180. D14=-59.21357909 D15=59.21357909 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C8H5Br3O2\BESSELMAN\23-May-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H8O2 4'-tribrom omethylbenzoic acid\\0,1\C,-0.000350049,0.,-0.0003304355\C,-0.00019976 66,-0.0000000002,1.5134389214\C,1.2416441514,-0.0000000008,2.175972233 5\C,1.2984813682,-0.000000001,3.5603461547\C,0.1175546854,-0.000000000 8,4.3176750485\C,-1.1167575633,-0.0000000002,3.6641057427\C,-1.1754060 829,0.,2.2704241208\H,-2.138499876,0.0000000004,1.7762260344\H,-2.0343 093216,0.,4.241325899\C,0.2365503751,-0.0000000011,5.8009258101\O,-0.9 662973249,-0.0000000008,6.428621385\H,-0.7674318381,-0.000000001,7.383 2891476\O,1.2865565195,-0.0000000015,6.4105960823\H,2.2521277978,-0.00 00000014,4.0772264393\H,2.1592185751,-0.000000001,1.597663028\Br,-1.78 61456383,0.0000000008,-0.8197540013\Br,0.9536972513,1.6014041641,-0.67 36948138\Br,0.9536972503,-1.6014041644,-0.6736948143\\Version=EM64L-G0 9RevD.01\State=1-A'\HF=-8173.4309919\RMSD=5.597e-09\RMSF=8.229e-06\Dip ole=-0.5743163,0.,0.3802349\Quadrupole=1.2816905,-1.8822039,0.6005134, 0.,-6.7217937,0.\PG=CS [SG(C8H5Br1O2),X(Br2)]\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 10 minutes 20.8 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:39:08 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379174/Gau-13135.chk" ------------------------------------ C8H8O2 4'-tribromomethylbenzoic acid ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0004603253,0.,-0.0003245723 C,0,-0.0003100429,-0.0000000003,1.5134447847 C,0,1.241533875,-0.0000000008,2.1759780968 C,0,1.2983710918,-0.0000000011,3.560352018 C,0,0.117444409,-0.0000000008,4.3176809118 C,0,-1.1168678397,-0.0000000003,3.6641116059 C,0,-1.1755163593,0.,2.270429984 H,0,-2.1386101523,0.0000000004,1.7762318977 H,0,-2.034419598,-0.0000000001,4.2413317622 C,0,0.2364400987,-0.0000000011,5.8009316734 O,0,-0.9664076013,-0.0000000009,6.4286272483 H,0,-0.7675421144,-0.0000000011,7.3832950109 O,0,1.2864462431,-0.0000000016,6.4106019456 H,0,2.2520175214,-0.0000000015,4.0772323025 H,0,2.1591082987,-0.000000001,1.5976688913 Br,0,-1.7862559146,0.0000000007,-0.819748138 Br,0,0.953586975,1.601404164,-0.6736889505 Br,0,0.9535869739,-1.6014041644,-0.6736889511 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.9648 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.9819 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.9819 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3979 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3855 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0846 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4029 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.488 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3949 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3568 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.2142 calculate D2E/DX2 analytically ! ! R18 R(11,12) 0.9752 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 114.654 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.8586 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.8586 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.2065 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.2065 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.8009 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.086 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.7811 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.133 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4313 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.6982 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 119.8705 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.321 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 120.8089 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 118.8701 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4267 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.0853 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 122.4881 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.3109 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.9253 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7638 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.3771 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.0492 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.5737 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 112.9706 calculate D2E/DX2 analytically ! ! A26 A(5,10,13) 124.7278 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 122.3016 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 105.7905 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -59.2136 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 120.7864 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 59.2136 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -120.7864 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) 180.0 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,14) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,13) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,13) 180.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,12) 0.0 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 -0.000460 0.000000 -0.000325 2 6 0 -0.000310 0.000000 1.513445 3 6 0 1.241534 0.000000 2.175978 4 6 0 1.298371 0.000000 3.560352 5 6 0 0.117444 0.000000 4.317681 6 6 0 -1.116868 0.000000 3.664112 7 6 0 -1.175516 0.000000 2.270430 8 1 0 -2.138610 0.000000 1.776232 9 1 0 -2.034420 0.000000 4.241332 10 6 0 0.236440 0.000000 5.800932 11 8 0 -0.966408 0.000000 6.428627 12 1 0 -0.767542 0.000000 7.383295 13 8 0 1.286446 0.000000 6.410602 14 1 0 2.252018 0.000000 4.077232 15 1 0 2.159108 0.000000 1.597669 16 35 0 -1.786256 0.000000 -0.819748 17 35 0 0.953587 1.601404 -0.673689 18 35 0 0.953587 -1.601404 -0.673689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513769 0.000000 3 C 2.505762 1.407525 0.000000 4 C 3.790169 2.424129 1.385540 0.000000 5 C 4.319615 2.806707 2.418774 1.402902 0.000000 6 C 3.830726 2.423235 2.788656 2.417467 1.396667 7 C 2.556772 1.397904 2.418895 2.789985 2.421360 8 H 2.779899 2.154387 3.403700 3.872457 3.398344 9 H 4.704109 3.402788 3.872668 3.401651 2.153218 10 C 5.806091 4.294018 3.761715 2.479495 1.488016 11 O 6.501113 5.009228 4.791663 3.654617 2.372937 12 H 7.423359 5.919779 5.581446 4.345445 3.190798 13 O 6.538815 5.063387 4.234862 2.850275 2.397266 14 H 4.658339 3.412622 2.153101 1.084715 2.148073 15 H 2.686507 2.161060 1.084613 2.143127 3.401008 16 Br 1.964821 2.938263 4.259329 5.357257 5.478800 17 Br 1.981949 2.873668 3.281465 4.539876 5.308239 18 Br 1.981949 2.873668 3.281465 4.539876 5.308239 6 7 8 9 10 6 C 0.000000 7 C 1.394915 0.000000 8 H 2.146636 1.082489 0.000000 9 H 1.084013 2.149923 2.467301 0.000000 10 C 2.529317 3.802376 4.673229 2.754842 0.000000 11 O 2.768607 4.163452 4.797795 2.434114 1.356777 12 H 3.735553 5.129116 5.772260 3.387759 1.873994 13 O 3.649538 4.816875 5.762673 3.966596 1.214171 14 H 3.394121 3.874600 4.957037 4.289577 2.652111 15 H 3.873268 3.401813 4.301426 4.957280 4.622128 16 Br 4.533550 3.149953 2.619784 5.067160 6.922767 17 Br 5.066339 3.970568 4.257733 5.970771 6.708167 18 Br 5.066339 3.970568 4.257733 5.970771 6.708167 11 12 13 14 15 11 O 0.000000 12 H 0.975161 0.000000 13 O 2.252926 2.272664 0.000000 14 H 3.985890 4.477476 2.525261 0.000000 15 H 5.753869 6.483730 4.891407 2.481303 0.000000 16 Br 7.294594 8.266057 7.856173 6.347288 4.627073 17 Br 7.529527 8.392960 7.270658 5.178964 3.029331 18 Br 7.529527 8.392960 7.270658 5.178964 3.029331 16 17 18 16 Br 0.000000 17 Br 3.176880 0.000000 18 Br 3.176880 3.202808 0.000000 Stoichiometry C8H5Br3O2 Framework group CS[SG(C8H5BrO2),X(Br2)] Deg. of freedom 32 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 -0.174382 -1.055102 0.000000 2 6 0 -0.007582 0.449449 0.000000 3 6 0 1.299651 0.971242 0.000000 4 6 0 1.508548 2.340944 0.000000 5 6 0 0.418173 3.223677 0.000000 6 6 0 -0.880587 2.709965 0.000000 7 6 0 -1.092309 1.331211 0.000000 8 1 0 -2.103955 0.946044 0.000000 9 1 0 -1.729016 3.384689 0.000000 10 6 0 0.699736 4.684812 0.000000 11 8 0 -0.426698 5.441113 0.000000 12 1 0 -0.123942 6.368085 0.000000 13 8 0 1.810478 5.175182 0.000000 14 1 0 2.513301 2.749696 0.000000 15 1 0 2.147983 0.295432 0.000000 16 35 0 -2.039533 -1.672948 0.000000 17 35 0 0.699736 -1.829404 -1.601404 18 35 0 0.699736 -1.829404 1.601404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5439340 0.1850186 0.1772588 Standard basis: 6-31G(d) (6D, 7F) There are 172 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 250 basis functions, 549 primitive gaussians, 250 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 1956.9473108287 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 250 RedAO= T EigKep= 5.18D-04 NBF= 172 78 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 172 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379174/Gau-13135.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') (A') (A") (A') (A') (A') (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=743761208. 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) = -8173.43099187 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 250 NOA= 87 NOB= 87 NVA= 163 NVB= 163 **** Warning!!: The largest alpha MO coefficient is 0.16099084D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=743556389. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 2.63D-14 1.85D-09 XBig12= 2.17D+02 8.29D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.63D-14 1.85D-09 XBig12= 3.04D+01 1.19D+00. 54 vectors produced by pass 2 Test12= 2.63D-14 1.85D-09 XBig12= 5.41D-01 1.75D-01. 54 vectors produced by pass 3 Test12= 2.63D-14 1.85D-09 XBig12= 6.76D-03 1.80D-02. 54 vectors produced by pass 4 Test12= 2.63D-14 1.85D-09 XBig12= 1.62D-05 1.09D-03. 54 vectors produced by pass 5 Test12= 2.63D-14 1.85D-09 XBig12= 1.83D-08 3.21D-05. 19 vectors produced by pass 6 Test12= 2.63D-14 1.85D-09 XBig12= 2.74D-11 8.29D-07. 3 vectors produced by pass 7 Test12= 2.63D-14 1.85D-09 XBig12= 3.52D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 346 with 54 vectors. Isotropic polarizability for W= 0.000000 142.29 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') (A') (A") (A') (A') (A') (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93412-482.92828-482.92821 -61.89590 -61.89043 Alpha occ. eigenvalues -- -61.88964 -56.41644 -56.41202 -56.41190 -56.41088 Alpha occ. eigenvalues -- -56.41081 -56.40649 -56.40647 -56.40640 -56.40630 Alpha occ. eigenvalues -- -19.20706 -19.14849 -10.36479 -10.33299 -10.24312 Alpha occ. eigenvalues -- -10.22451 -10.21894 -10.21834 -10.21808 -10.21555 Alpha occ. eigenvalues -- -8.60634 -8.60100 -8.60078 -6.56095 -6.55559 Alpha occ. eigenvalues -- -6.55558 -6.54662 -6.54649 -6.54132 -6.54131 Alpha occ. eigenvalues -- -6.54110 -6.54109 -2.67636 -2.67238 -2.67228 Alpha occ. eigenvalues -- -2.67098 -2.67097 -2.66708 -2.66707 -2.66690 Alpha occ. eigenvalues -- -2.66689 -2.66085 -2.66084 -2.65552 -2.65552 Alpha occ. eigenvalues -- -2.65551 -2.65551 -1.11518 -1.02372 -0.90494 Alpha occ. eigenvalues -- -0.86647 -0.78879 -0.78371 -0.77531 -0.76850 Alpha occ. eigenvalues -- -0.69363 -0.63819 -0.62567 -0.58668 -0.54266 Alpha occ. eigenvalues -- -0.50276 -0.48563 -0.48027 -0.46504 -0.45908 Alpha occ. eigenvalues -- -0.44847 -0.44745 -0.42136 -0.41667 -0.39121 Alpha occ. eigenvalues -- -0.38322 -0.36752 -0.33063 -0.32549 -0.32075 Alpha occ. eigenvalues -- -0.31101 -0.29504 -0.28993 -0.28742 -0.27834 Alpha occ. eigenvalues -- -0.27645 -0.26683 Alpha virt. eigenvalues -- -0.07927 -0.07378 -0.02607 -0.02587 -0.01326 Alpha virt. eigenvalues -- 0.05705 0.06611 0.09797 0.13197 0.15684 Alpha virt. eigenvalues -- 0.15831 0.17315 0.18415 0.21037 0.23580 Alpha virt. eigenvalues -- 0.25981 0.27568 0.27665 0.28073 0.28573 Alpha virt. eigenvalues -- 0.30204 0.33801 0.34154 0.35719 0.37589 Alpha virt. eigenvalues -- 0.39658 0.40791 0.41149 0.42594 0.42747 Alpha virt. eigenvalues -- 0.43833 0.44780 0.44805 0.45431 0.45891 Alpha virt. eigenvalues -- 0.45973 0.47284 0.47504 0.49155 0.49482 Alpha virt. eigenvalues -- 0.49650 0.52373 0.53686 0.55184 0.55241 Alpha virt. eigenvalues -- 0.55810 0.56785 0.58003 0.58752 0.59260 Alpha virt. eigenvalues -- 0.60852 0.61218 0.62558 0.65831 0.67389 Alpha virt. eigenvalues -- 0.69450 0.69757 0.72391 0.73670 0.75040 Alpha virt. eigenvalues -- 0.78285 0.79431 0.81234 0.81523 0.82004 Alpha virt. eigenvalues -- 0.82549 0.85355 0.85719 0.86557 0.89292 Alpha virt. eigenvalues -- 0.92284 0.92813 0.94372 0.96336 0.97774 Alpha virt. eigenvalues -- 0.97857 1.00585 1.02686 1.03844 1.06628 Alpha virt. eigenvalues -- 1.10411 1.14156 1.17327 1.20732 1.23010 Alpha virt. eigenvalues -- 1.23731 1.26408 1.29024 1.30659 1.32667 Alpha virt. eigenvalues -- 1.38752 1.42372 1.42869 1.44424 1.46463 Alpha virt. eigenvalues -- 1.47375 1.48307 1.48433 1.55206 1.61462 Alpha virt. eigenvalues -- 1.62440 1.64147 1.67862 1.69198 1.76117 Alpha virt. eigenvalues -- 1.76297 1.77539 1.79889 1.82776 1.83718 Alpha virt. eigenvalues -- 1.84527 1.88143 1.90978 1.91093 1.91844 Alpha virt. eigenvalues -- 1.97043 1.99662 2.02210 2.02220 2.03994 Alpha virt. eigenvalues -- 2.08843 2.12113 2.13280 2.16800 2.21424 Alpha virt. eigenvalues -- 2.25323 2.28661 2.29827 2.33729 2.34025 Alpha virt. eigenvalues -- 2.38077 2.46312 2.48291 2.59030 2.59900 Alpha virt. eigenvalues -- 2.63703 2.67818 2.67961 2.74778 2.76951 Alpha virt. eigenvalues -- 2.82633 2.87945 2.90369 2.98004 3.07610 Alpha virt. eigenvalues -- 3.15663 3.40668 3.85151 4.05688 4.08353 Alpha virt. eigenvalues -- 4.11114 4.16145 4.24525 4.30499 4.39820 Alpha virt. eigenvalues -- 4.49075 4.71009 8.58926 8.65175 8.67719 Alpha virt. eigenvalues -- 72.45506 74.14061 74.67905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273200 0.252111 -0.061382 0.005043 0.000331 0.006557 2 C 0.252111 4.830210 0.506484 -0.020780 -0.027351 -0.026561 3 C -0.061382 0.506484 5.008580 0.480138 -0.024582 -0.044583 4 C 0.005043 -0.020780 0.480138 5.010494 0.510112 -0.068593 5 C 0.000331 -0.027351 -0.024582 0.510112 4.922368 0.500106 6 C 0.006557 -0.026561 -0.044583 -0.068593 0.500106 5.037780 7 C -0.052878 0.553266 -0.036810 -0.046070 -0.018432 0.462567 8 H -0.012335 -0.038780 0.005110 0.000549 0.003084 -0.035071 9 H -0.000141 0.003570 0.000505 0.005271 -0.033222 0.357786 10 C 0.000003 0.000269 0.007919 -0.045779 0.296555 -0.035579 11 O 0.000000 0.000001 -0.000057 0.004484 -0.091703 0.001438 12 H 0.000000 0.000001 0.000002 -0.000265 0.011268 -0.000532 13 O 0.000000 -0.000012 0.000919 0.002179 -0.092522 0.004056 14 H -0.000148 0.003518 -0.039313 0.356807 -0.038995 0.005414 15 H -0.008510 -0.046315 0.360313 -0.032310 0.003227 0.000659 16 Br 0.251481 -0.047759 0.004586 -0.000108 -0.000054 0.001171 17 Br 0.245999 -0.057848 -0.009074 0.000091 0.000020 -0.000185 18 Br 0.245999 -0.057848 -0.009074 0.000091 0.000020 -0.000185 7 8 9 10 11 12 1 C -0.052878 -0.012335 -0.000141 0.000003 0.000000 0.000000 2 C 0.553266 -0.038780 0.003570 0.000269 0.000001 0.000001 3 C -0.036810 0.005110 0.000505 0.007919 -0.000057 0.000002 4 C -0.046070 0.000549 0.005271 -0.045779 0.004484 -0.000265 5 C -0.018432 0.003084 -0.033222 0.296555 -0.091703 0.011268 6 C 0.462567 -0.035071 0.357786 -0.035579 0.001438 -0.000532 7 C 4.992131 0.354467 -0.041196 0.004912 0.000358 0.000009 8 H 0.354467 0.540423 -0.004563 -0.000118 -0.000003 0.000000 9 H -0.041196 -0.004563 0.542832 -0.010202 0.008669 -0.000276 10 C 0.004912 -0.000118 -0.010202 4.404929 0.280438 -0.008960 11 O 0.000358 -0.000003 0.008669 0.280438 8.249919 0.221129 12 H 0.000009 0.000000 -0.000276 -0.008960 0.221129 0.351164 13 O -0.000062 0.000000 0.000092 0.572926 -0.094250 0.010591 14 H 0.000500 0.000016 -0.000161 -0.009269 0.000304 -0.000029 15 H 0.004567 -0.000160 0.000016 -0.000150 0.000000 0.000000 16 Br -0.015916 0.015367 0.000017 0.000000 0.000000 0.000000 17 Br 0.002391 0.000239 0.000002 0.000000 0.000000 0.000000 18 Br 0.002391 0.000239 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000148 -0.008510 0.251481 0.245999 0.245999 2 C -0.000012 0.003518 -0.046315 -0.047759 -0.057848 -0.057848 3 C 0.000919 -0.039313 0.360313 0.004586 -0.009074 -0.009074 4 C 0.002179 0.356807 -0.032310 -0.000108 0.000091 0.000091 5 C -0.092522 -0.038995 0.003227 -0.000054 0.000020 0.000020 6 C 0.004056 0.005414 0.000659 0.001171 -0.000185 -0.000185 7 C -0.000062 0.000500 0.004567 -0.015916 0.002391 0.002391 8 H 0.000000 0.000016 -0.000160 0.015367 0.000239 0.000239 9 H 0.000092 -0.000161 0.000016 0.000017 0.000002 0.000002 10 C 0.572926 -0.009269 -0.000150 0.000000 0.000000 0.000000 11 O -0.094250 0.000304 0.000000 0.000000 0.000000 0.000000 12 H 0.010591 -0.000029 0.000000 0.000000 0.000000 0.000000 13 O 8.050145 0.012549 0.000000 0.000000 0.000000 0.000000 14 H 0.012549 0.537892 -0.004435 0.000001 -0.000001 -0.000001 15 H 0.000000 -0.004435 0.544344 0.000154 0.005621 0.005621 16 Br 0.000000 0.000001 0.000154 34.938837 -0.066245 -0.066245 17 Br 0.000000 -0.000001 0.005621 -0.066245 34.969368 -0.067673 18 Br 0.000000 -0.000001 0.005621 -0.066245 -0.067673 34.969368 Mulliken charges: 1 1 C -0.145331 2 C 0.173823 3 C -0.149680 4 C -0.161355 5 C 0.079771 6 C -0.166246 7 C -0.166195 8 H 0.171537 9 H 0.170998 10 C 0.542106 11 O -0.580726 12 H 0.415899 13 O -0.466611 14 H 0.175350 15 H 0.167356 16 Br -0.015287 17 Br -0.022705 18 Br -0.022705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145331 2 C 0.173823 3 C 0.017676 4 C 0.013995 5 C 0.079771 6 C 0.004752 7 C 0.005342 10 C 0.542106 11 O -0.164826 13 O -0.466611 16 Br -0.015287 17 Br -0.022705 18 Br -0.022705 APT charges: 1 1 C 1.119259 2 C -0.148255 3 C -0.080284 4 C 0.005720 5 C -0.227361 6 C 0.020949 7 C -0.092097 8 H 0.071047 9 H 0.060684 10 C 1.342738 11 O -0.746497 12 H 0.307247 13 O -0.788071 14 H 0.070160 15 H 0.058259 16 Br -0.273166 17 Br -0.350165 18 Br -0.350165 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.119259 2 C -0.148255 3 C -0.022026 4 C 0.075880 5 C -0.227361 6 C 0.081633 7 C -0.021050 10 C 1.342738 11 O -0.439250 13 O -0.788071 16 Br -0.273166 17 Br -0.350165 18 Br -0.350165 Electronic spatial extent (au): = 5899.4051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3445 Y= 1.1213 Z= 0.0000 Tot= 1.7507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.7589 YY= -105.6959 ZZ= -111.0248 XY= -8.9222 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2657 YY= 2.7973 ZZ= -2.5316 XY= -8.9222 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.5667 YYY= -52.3615 ZZZ= 0.0000 XYY= -55.6185 XXY= -69.2356 XXZ= 0.0000 XZZ= 0.7912 YZZ= -50.7001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.9568 YYYY= -3912.8088 ZZZZ= -638.6458 XXXY= -275.9568 XXXZ= 0.0000 YYYX= -530.1207 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1082.7928 XXZZ= -285.1676 YYZZ= -871.0244 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -95.9022 N-N= 1.956947310829D+03 E-N=-2.338107093118D+04 KE= 8.121971449816D+03 Symmetry A' KE= 5.172052168008D+03 Symmetry A" KE= 2.949919281808D+03 Exact polarizability: 139.801 7.123 193.169 0.000 0.000 93.887 Approx polarizability: 264.541 5.238 273.773 0.000 0.000 160.051 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 --- -10.0273 -3.4973 0.0042 0.0078 0.0085 4.6598 Low frequencies --- 15.7553 48.8616 69.2519 Diagonal vibrational polarizability: 12.1320813 23.1125750 67.7410135 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 -- 14.2775 48.8514 69.2427 Red. masses -- 5.8949 15.3481 6.1958 Frc consts -- 0.0007 0.0216 0.0175 IR Inten -- 0.2910 0.3444 0.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 -0.02 3 6 0.00 0.00 -0.25 0.00 0.00 -0.17 0.00 0.00 0.16 4 6 0.00 0.00 -0.23 0.00 0.00 -0.06 0.00 0.00 0.14 5 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.03 6 6 0.00 0.00 0.21 0.00 0.00 -0.22 0.00 0.00 -0.23 7 6 0.00 0.00 0.18 0.00 0.00 -0.30 0.00 0.00 -0.25 8 1 0.00 0.00 0.34 0.00 0.00 -0.37 0.00 0.00 -0.41 9 1 0.00 0.00 0.39 0.00 0.00 -0.24 0.00 0.00 -0.38 10 6 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 -0.01 11 8 0.00 0.00 0.28 0.00 0.00 0.11 0.00 0.00 0.38 12 1 0.00 0.00 0.27 0.00 0.00 0.34 0.00 0.00 0.34 13 8 0.00 0.00 -0.16 0.00 0.00 0.54 0.00 0.00 -0.28 14 1 0.00 0.00 -0.39 0.00 0.00 0.04 0.00 0.00 0.27 15 1 0.00 0.00 -0.44 0.00 0.00 -0.14 0.00 0.00 0.33 16 35 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.02 17 35 0.04 -0.06 0.03 -0.05 -0.20 -0.02 0.00 -0.01 0.00 18 35 -0.04 0.06 0.03 0.05 0.20 -0.02 0.00 0.01 0.00 4 5 6 A' A" A' Frequencies -- 97.1727 131.1400 145.2870 Red. masses -- 22.5218 11.3246 18.3829 Frc consts -- 0.1253 0.1147 0.2286 IR Inten -- 0.0593 0.0461 0.7971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.00 0.00 0.00 -0.02 -0.12 0.04 0.00 2 6 -0.18 -0.01 0.00 0.00 0.00 0.08 -0.22 0.06 0.00 3 6 -0.15 -0.09 0.00 0.00 0.00 0.26 -0.22 0.06 0.00 4 6 -0.07 -0.12 0.00 0.00 0.00 0.38 -0.21 0.05 0.00 5 6 -0.02 -0.06 0.00 0.00 0.00 0.30 -0.18 0.08 0.00 6 6 -0.06 0.02 0.00 0.00 0.00 0.25 -0.19 0.10 0.00 7 6 -0.15 0.02 0.00 0.00 0.00 0.13 -0.21 0.09 0.00 8 1 -0.16 0.04 0.00 0.00 0.00 0.05 -0.22 0.10 0.00 9 1 -0.02 0.08 0.00 0.00 0.00 0.23 -0.19 0.11 0.00 10 6 0.19 -0.10 0.00 0.00 0.00 0.02 0.03 0.04 0.00 11 8 0.32 0.09 0.00 0.00 0.00 -0.12 0.19 0.27 0.00 12 1 0.48 0.04 0.00 0.00 0.00 -0.39 0.38 0.21 0.00 13 8 0.27 -0.30 0.00 0.00 0.00 -0.19 0.13 -0.18 0.00 14 1 -0.06 -0.17 0.00 0.00 0.00 0.45 -0.20 0.03 0.00 15 1 -0.20 -0.13 0.00 0.00 0.00 0.29 -0.23 0.06 0.00 16 35 0.00 -0.32 0.00 0.00 0.00 -0.13 -0.14 0.02 0.00 17 35 -0.02 0.21 -0.06 -0.09 -0.13 -0.02 0.14 -0.06 0.20 18 35 -0.02 0.21 0.06 0.09 0.13 -0.02 0.14 -0.06 -0.20 7 8 9 A" A' A' Frequencies -- 166.8473 169.5714 196.1989 Red. masses -- 26.1319 15.5656 13.1980 Frc consts -- 0.4286 0.2637 0.2993 IR Inten -- 0.1460 0.4780 1.8623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 0.04 0.09 0.00 -0.07 0.02 0.00 2 6 0.00 0.00 -0.13 0.04 0.14 0.00 0.06 0.02 0.00 3 6 0.00 0.00 0.03 0.01 0.22 0.00 0.12 -0.05 0.00 4 6 0.00 0.00 0.29 -0.01 0.24 0.00 0.24 -0.06 0.00 5 6 0.00 0.00 0.32 0.00 0.27 0.00 0.29 0.01 0.00 6 6 0.00 0.00 0.26 0.02 0.20 0.00 0.26 0.06 0.00 7 6 0.00 0.00 0.02 0.04 0.17 0.00 0.14 0.09 0.00 8 1 0.00 0.00 -0.06 0.04 0.16 0.00 0.11 0.15 0.00 9 1 0.00 0.00 0.31 -0.02 0.16 0.00 0.32 0.12 0.00 10 6 0.00 0.00 0.05 0.05 0.30 0.00 0.07 0.06 0.00 11 8 0.00 0.00 -0.11 0.10 0.37 0.00 -0.14 -0.23 0.00 12 1 0.00 0.00 -0.39 0.17 0.35 0.00 -0.38 -0.15 0.00 13 8 0.00 0.00 -0.15 0.07 0.26 0.00 -0.06 0.36 0.00 14 1 0.00 0.00 0.36 -0.01 0.23 0.00 0.28 -0.15 0.00 15 1 0.00 0.00 -0.03 0.05 0.26 0.00 0.07 -0.11 0.00 16 35 0.00 0.00 0.29 0.14 -0.18 0.00 -0.15 -0.14 0.00 17 35 0.25 -0.09 -0.17 -0.10 -0.11 0.02 0.01 0.05 0.13 18 35 -0.25 0.09 -0.17 -0.10 -0.11 -0.02 0.01 0.05 -0.13 10 11 12 A' A" A' Frequencies -- 242.4428 293.8670 309.9358 Red. masses -- 42.0771 6.0742 6.1969 Frc consts -- 1.4572 0.3091 0.3507 IR Inten -- 0.2807 5.0644 6.3544 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.00 0.00 0.00 0.07 0.12 -0.03 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.27 0.29 -0.05 0.00 3 6 0.01 -0.08 0.00 0.00 0.00 0.30 0.26 0.09 0.00 4 6 0.01 -0.12 0.00 0.00 0.00 -0.10 0.02 0.14 0.00 5 6 -0.04 -0.20 0.00 0.00 0.00 -0.32 -0.10 0.00 0.00 6 6 -0.07 -0.09 0.00 0.00 0.00 -0.06 -0.02 -0.16 0.00 7 6 -0.07 -0.06 0.00 0.00 0.00 0.27 0.21 -0.18 0.00 8 1 -0.04 -0.12 0.00 0.00 0.00 0.41 0.27 -0.33 0.00 9 1 -0.02 -0.04 0.00 0.00 0.00 -0.07 -0.13 -0.29 0.00 10 6 -0.04 -0.28 0.00 0.00 0.00 -0.13 -0.10 0.00 0.00 11 8 -0.05 -0.32 0.00 0.00 0.00 0.06 0.02 0.17 0.00 12 1 -0.11 -0.30 0.00 0.00 0.00 0.40 0.18 0.12 0.00 13 8 -0.02 -0.33 0.00 0.00 0.00 0.09 -0.03 -0.17 0.00 14 1 -0.02 -0.05 0.00 0.00 0.00 -0.13 -0.05 0.31 0.00 15 1 -0.04 -0.14 0.00 0.00 0.00 0.50 0.36 0.22 0.00 16 35 0.42 0.07 0.00 0.00 0.00 0.00 -0.07 -0.03 0.00 17 35 -0.18 0.08 0.32 0.02 -0.05 -0.05 -0.02 0.03 0.03 18 35 -0.18 0.08 -0.32 -0.02 0.05 -0.05 -0.02 0.03 -0.03 13 14 15 A" A' A" Frequencies -- 414.1344 417.6834 483.7148 Red. masses -- 2.9890 8.2249 3.5501 Frc consts -- 0.3020 0.8454 0.4894 IR Inten -- 0.2442 26.0850 0.0183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.23 0.00 0.00 0.00 0.20 2 6 0.00 0.00 0.00 -0.06 -0.27 0.00 0.00 0.00 0.29 3 6 0.00 0.00 0.19 -0.09 -0.24 0.00 0.00 0.00 -0.03 4 6 0.00 0.00 -0.22 -0.06 -0.22 0.00 0.00 0.00 -0.13 5 6 0.00 0.00 0.02 0.03 -0.04 0.00 0.00 0.00 0.20 6 6 0.00 0.00 0.21 0.06 -0.20 0.00 0.00 0.00 -0.13 7 6 0.00 0.00 -0.22 0.01 -0.22 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 -0.47 -0.02 -0.13 0.00 0.00 0.00 -0.25 9 1 0.00 0.00 0.46 0.01 -0.26 0.00 0.00 0.00 -0.43 10 6 0.00 0.00 0.02 -0.01 0.13 0.00 0.00 0.00 0.14 11 8 0.00 0.00 -0.02 0.08 0.31 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.34 0.22 0.00 0.00 0.00 -0.48 13 8 0.00 0.00 0.00 -0.07 0.28 0.00 0.00 0.00 -0.03 14 1 0.00 0.00 -0.44 0.01 -0.37 0.00 0.00 0.00 -0.43 15 1 0.00 0.00 0.43 -0.07 -0.22 0.00 0.00 0.00 -0.34 16 35 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 -0.01 17 35 0.00 0.00 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.02 18 35 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.01 -0.02 16 17 18 A' A" A' Frequencies -- 504.4895 604.0327 631.8170 Red. masses -- 6.9377 1.5193 5.5496 Frc consts -- 1.0403 0.3266 1.3052 IR Inten -- 1.0725 127.8438 15.6358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.00 0.00 0.00 0.13 -0.01 0.24 0.00 2 6 -0.07 0.07 0.00 0.00 0.00 0.05 0.06 0.18 0.00 3 6 0.02 -0.08 0.00 0.00 0.00 -0.06 0.16 -0.07 0.00 4 6 0.23 -0.11 0.00 0.00 0.00 0.06 0.06 -0.08 0.00 5 6 0.18 -0.06 0.00 0.00 0.00 0.04 -0.07 -0.20 0.00 6 6 0.20 0.09 0.00 0.00 0.00 0.05 -0.18 0.00 0.00 7 6 0.00 0.14 0.00 0.00 0.00 -0.06 -0.10 0.02 0.00 8 1 -0.04 0.25 0.00 0.00 0.00 -0.16 -0.02 -0.19 0.00 9 1 0.34 0.26 0.00 0.00 0.00 0.01 -0.11 0.10 0.00 10 6 -0.25 -0.05 0.00 0.00 0.00 -0.09 -0.02 -0.18 0.00 11 8 -0.12 0.28 0.00 0.00 0.00 -0.05 0.21 0.01 0.00 12 1 0.28 0.15 0.00 0.00 0.00 0.94 0.71 -0.14 0.00 13 8 -0.19 -0.26 0.00 0.00 0.00 0.00 -0.18 0.19 0.00 14 1 0.27 -0.22 0.00 0.00 0.00 0.01 -0.02 0.12 0.00 15 1 -0.10 -0.24 0.00 0.00 0.00 -0.20 0.08 -0.17 0.00 16 35 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 35 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 18 35 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 19 20 21 A' A" A' Frequencies -- 641.3190 645.7282 715.5121 Red. masses -- 7.1061 3.3470 9.7296 Frc consts -- 1.7220 0.8223 2.9348 IR Inten -- 10.2443 44.5007 100.4488 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.00 0.00 0.00 0.39 0.78 -0.18 0.00 2 6 -0.13 0.05 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 3 6 -0.18 0.28 0.00 0.00 0.00 -0.08 -0.07 -0.12 0.00 4 6 0.26 0.21 0.00 0.00 0.00 0.07 -0.09 -0.14 0.00 5 6 0.12 -0.06 0.00 0.00 0.00 -0.15 0.01 -0.01 0.00 6 6 0.14 -0.28 0.00 0.00 0.00 0.08 -0.05 0.22 0.00 7 6 -0.30 -0.21 0.00 0.00 0.00 -0.08 0.00 0.18 0.00 8 1 -0.35 -0.09 0.00 0.00 0.00 0.17 -0.01 0.19 0.00 9 1 0.25 -0.13 0.00 0.00 0.00 0.41 0.02 0.31 0.00 10 6 -0.01 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.00 11 8 0.07 0.00 0.00 0.00 0.00 0.05 0.01 0.01 0.00 12 1 0.18 -0.04 0.00 0.00 0.00 -0.65 0.15 -0.03 0.00 13 8 -0.03 0.03 0.00 0.00 0.00 0.02 -0.06 -0.01 0.00 14 1 0.30 0.10 0.00 0.00 0.00 0.38 -0.07 -0.21 0.00 15 1 -0.29 0.14 0.00 0.00 0.00 0.17 -0.07 -0.11 0.00 16 35 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 17 35 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 0.01 18 35 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.01 22 23 24 A" A' A" Frequencies -- 718.3295 755.3502 782.1773 Red. masses -- 3.0799 5.0782 4.7436 Frc consts -- 0.9363 1.7071 1.7099 IR Inten -- 126.6688 79.9208 7.3635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.12 0.28 0.00 0.00 0.00 -0.13 2 6 0.00 0.00 -0.20 0.02 0.12 0.00 0.00 0.00 0.27 3 6 0.00 0.00 0.08 0.10 -0.15 0.00 0.00 0.00 -0.15 4 6 0.00 0.00 -0.12 0.05 -0.14 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.09 -0.01 -0.05 0.00 0.00 0.00 -0.24 6 6 0.00 0.00 -0.14 -0.09 -0.10 0.00 0.00 0.00 0.04 7 6 0.00 0.00 0.08 -0.15 -0.10 0.00 0.00 0.00 -0.10 8 1 0.00 0.00 0.52 -0.09 -0.27 0.00 0.00 0.00 -0.06 9 1 0.00 0.00 0.07 -0.07 -0.08 0.00 0.00 0.00 0.49 10 6 0.00 0.00 0.24 0.08 0.19 0.00 0.00 0.00 0.35 11 8 0.00 0.00 -0.09 -0.18 0.09 0.00 0.00 0.00 -0.09 12 1 0.00 0.00 0.55 -0.64 0.23 0.00 0.00 0.00 0.25 13 8 0.00 0.00 -0.08 0.20 -0.02 0.00 0.00 0.00 -0.10 14 1 0.00 0.00 0.05 0.05 -0.14 0.00 0.00 0.00 0.58 15 1 0.00 0.00 0.48 -0.02 -0.30 0.00 0.00 0.00 0.16 16 35 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 842.7149 864.2915 873.0015 Red. masses -- 1.3348 6.9935 1.7147 Frc consts -- 0.5585 3.0780 0.7700 IR Inten -- 0.4106 20.1445 1.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.45 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.10 3 6 0.00 0.00 -0.12 -0.24 0.02 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.07 -0.30 -0.08 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.06 0.02 0.10 0.00 0.00 0.00 0.12 6 6 0.00 0.00 0.04 0.26 -0.15 0.00 0.00 0.00 -0.10 7 6 0.00 0.00 0.05 0.24 -0.04 0.00 0.00 0.00 -0.11 8 1 0.00 0.00 -0.30 0.21 0.07 0.00 0.00 0.00 0.70 9 1 0.00 0.00 -0.36 0.10 -0.37 0.00 0.00 0.00 0.59 10 6 0.00 0.00 -0.05 -0.04 -0.03 0.00 0.00 0.00 -0.11 11 8 0.00 0.00 0.01 0.07 -0.04 0.00 0.00 0.00 0.02 12 1 0.00 0.00 0.00 0.19 -0.08 0.00 0.00 0.00 -0.03 13 8 0.00 0.00 0.01 -0.07 -0.01 0.00 0.00 0.00 0.03 14 1 0.00 0.00 0.40 -0.20 -0.36 0.00 0.00 0.00 0.07 15 1 0.00 0.00 0.77 -0.17 0.13 0.00 0.00 0.00 0.30 16 35 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A" A" A' Frequencies -- 978.0591 986.0010 1037.8960 Red. masses -- 1.3109 1.3299 3.2267 Frc consts -- 0.7388 0.7618 2.0480 IR Inten -- 1.2834 0.2687 10.9792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.01 0.21 -0.07 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 -0.21 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 0.02 0.01 0.07 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.21 -0.05 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.11 -0.22 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.67 -0.34 0.29 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.72 0.40 0.19 0.00 10 6 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.02 0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 14 1 0.00 0.00 0.86 0.00 0.00 0.02 -0.34 0.31 0.00 15 1 0.00 0.00 -0.49 0.00 0.00 0.01 0.41 0.16 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A' A' Frequencies -- 1123.6467 1158.0223 1197.4302 Red. masses -- 4.6378 1.4006 4.0246 Frc consts -- 3.4500 1.1066 3.3999 IR Inten -- 137.9630 2.1188 29.9611 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.02 -0.02 0.00 -0.05 -0.23 0.00 2 6 -0.05 -0.04 0.00 -0.04 0.03 0.00 0.11 0.41 0.00 3 6 0.07 -0.13 0.00 0.00 -0.06 0.00 -0.05 0.03 0.00 4 6 0.14 0.02 0.00 0.02 0.05 0.00 -0.10 -0.06 0.00 5 6 -0.01 0.30 0.00 -0.04 -0.05 0.00 0.02 0.02 0.00 6 6 -0.05 0.03 0.00 0.03 -0.08 0.00 0.05 -0.11 0.00 7 6 -0.05 -0.05 0.00 0.06 0.09 0.00 0.01 0.03 0.00 8 1 -0.07 -0.02 0.00 -0.06 0.42 0.00 0.22 -0.47 0.00 9 1 -0.40 -0.39 0.00 -0.18 -0.36 0.00 -0.02 -0.20 0.00 10 6 -0.16 0.20 0.00 0.01 0.00 0.00 -0.02 0.03 0.00 11 8 0.22 -0.14 0.00 0.00 0.01 0.00 0.03 -0.01 0.00 12 1 -0.31 0.03 0.00 -0.05 0.02 0.00 -0.08 0.02 0.00 13 8 -0.12 -0.08 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 14 1 0.25 -0.22 0.00 -0.19 0.60 0.00 0.04 -0.44 0.00 15 1 -0.12 -0.40 0.00 -0.27 -0.40 0.00 -0.34 -0.32 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1209.4955 1238.5672 1345.2257 Red. masses -- 1.4741 1.3736 1.7166 Frc consts -- 1.2706 1.2415 1.8302 IR Inten -- 225.7721 58.3744 0.1730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.19 -0.06 0.00 3 6 0.04 -0.01 0.00 0.02 0.06 0.00 -0.03 -0.03 0.00 4 6 0.01 0.00 0.00 0.01 -0.05 0.00 -0.03 0.10 0.00 5 6 0.03 0.12 0.00 -0.03 -0.10 0.00 -0.01 0.01 0.00 6 6 -0.02 -0.03 0.00 -0.02 -0.06 0.00 -0.07 -0.07 0.00 7 6 -0.04 0.02 0.00 0.01 0.08 0.00 -0.03 0.02 0.00 8 1 -0.13 0.25 0.00 -0.15 0.49 0.00 -0.21 0.49 0.00 9 1 -0.36 -0.46 0.00 -0.17 -0.25 0.00 0.30 0.39 0.00 10 6 0.03 -0.07 0.00 -0.01 0.03 0.00 0.01 -0.01 0.00 11 8 -0.10 0.00 0.00 0.06 0.01 0.00 0.00 0.00 0.00 12 1 0.61 -0.21 0.00 -0.42 0.15 0.00 0.01 0.00 0.00 13 8 0.04 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.13 -0.31 0.00 0.13 -0.38 0.00 0.16 -0.38 0.00 15 1 0.11 0.07 0.00 0.29 0.41 0.00 -0.31 -0.38 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 1359.5102 1396.5758 1450.7215 Red. masses -- 3.5295 2.6721 2.9090 Frc consts -- 3.8435 3.0706 3.6072 IR Inten -- 4.0721 146.3011 50.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 2 6 0.16 -0.05 0.00 0.00 0.01 0.00 0.15 0.00 0.00 3 6 -0.14 -0.14 0.00 -0.03 0.00 0.00 -0.02 0.17 0.00 4 6 -0.05 0.09 0.00 0.03 -0.03 0.00 -0.04 -0.18 0.00 5 6 0.31 -0.03 0.00 -0.04 -0.12 0.00 0.12 -0.05 0.00 6 6 -0.11 -0.06 0.00 -0.03 -0.06 0.00 0.00 0.17 0.00 7 6 -0.11 0.15 0.00 0.03 0.05 0.00 -0.05 -0.17 0.00 8 1 0.10 -0.41 0.00 0.03 0.07 0.00 -0.30 0.46 0.00 9 1 -0.29 -0.28 0.00 0.19 0.21 0.00 -0.35 -0.23 0.00 10 6 -0.01 0.02 0.00 -0.16 0.28 0.00 -0.03 0.07 0.00 11 8 0.02 0.01 0.00 -0.01 -0.10 0.00 0.01 -0.01 0.00 12 1 -0.11 0.05 0.00 0.78 -0.32 0.00 0.07 -0.03 0.00 13 8 -0.03 -0.03 0.00 0.08 -0.01 0.00 -0.01 -0.02 0.00 14 1 -0.17 0.40 0.00 -0.01 0.06 0.00 -0.27 0.35 0.00 15 1 0.28 0.39 0.00 0.14 0.22 0.00 -0.33 -0.19 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A' A' A' Frequencies -- 1548.5048 1621.0966 1664.7040 Red. masses -- 2.3246 6.6747 5.6647 Frc consts -- 3.2841 10.3347 9.2491 IR Inten -- 2.7953 10.3284 21.4345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.00 2 6 0.03 0.14 0.00 -0.33 0.08 0.00 0.00 0.15 0.00 3 6 -0.13 -0.10 0.00 0.20 0.06 0.00 -0.10 -0.28 0.00 4 6 0.10 -0.09 0.00 -0.19 0.12 0.00 -0.04 0.32 0.00 5 6 -0.01 0.15 0.00 0.39 -0.04 0.00 -0.03 -0.21 0.00 6 6 -0.09 -0.06 0.00 -0.27 -0.10 0.00 0.13 0.27 0.00 7 6 0.07 -0.11 0.00 0.21 -0.14 0.00 0.03 -0.27 0.00 8 1 -0.13 0.45 0.00 0.01 0.44 0.00 -0.18 0.26 0.00 9 1 0.22 0.35 0.00 0.09 0.39 0.00 -0.30 -0.26 0.00 10 6 0.02 -0.05 0.00 0.02 0.05 0.00 -0.01 0.03 0.00 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.01 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 13 8 -0.01 0.00 0.00 -0.05 -0.03 0.00 0.01 0.00 0.00 14 1 -0.08 0.42 0.00 -0.07 -0.23 0.00 0.24 -0.36 0.00 15 1 0.31 0.46 0.00 -0.05 -0.27 0.00 0.30 0.20 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A' A' A' Frequencies -- 1823.8139 3219.8226 3232.9474 Red. masses -- 9.9537 1.0884 1.0890 Frc consts -- 19.5072 6.6483 6.7063 IR Inten -- 310.0554 0.7395 0.5095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 4 6 0.03 -0.01 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 5 6 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.06 0.05 0.00 7 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.00 8 1 0.01 -0.03 0.00 -0.02 -0.01 0.00 -0.40 -0.15 0.00 9 1 0.02 -0.03 0.00 0.03 -0.02 0.00 0.70 -0.56 0.00 10 6 0.64 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.47 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.40 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.06 0.00 -0.46 -0.18 0.00 0.07 0.03 0.00 15 1 0.01 0.04 0.00 0.68 -0.54 0.00 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A' A' Frequencies -- 3234.9815 3248.9426 3699.1567 Red. masses -- 1.0943 1.0927 1.0642 Frc consts -- 6.7471 6.7956 8.5799 IR Inten -- 1.1347 0.8436 89.1903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.03 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 -0.03 0.03 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 8 1 0.06 0.02 0.00 0.84 0.32 0.00 0.00 0.00 0.00 9 1 -0.03 0.02 0.00 0.33 -0.27 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.96 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.80 0.32 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 15 1 0.39 -0.31 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 35 and mass 78.91834 Atom 17 has atomic number 35 and mass 78.91834 Atom 18 has atomic number 35 and mass 78.91834 Molecular mass: 369.78396 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3317.941780 9754.377545 10181.389456 X 0.138325 0.990387 0.000000 Y 0.990387 -0.138325 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02610 0.00888 0.00851 Rotational constants (GHZ): 0.54393 0.18502 0.17726 Zero-point vibrational energy 296400.2 (Joules/Mol) 70.84136 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.54 70.29 99.62 139.81 188.68 (Kelvin) 209.04 240.06 243.98 282.29 348.82 422.81 445.93 595.85 600.95 695.96 725.85 869.07 909.04 922.71 929.06 1029.46 1033.51 1086.78 1125.38 1212.48 1243.52 1256.05 1407.21 1418.63 1493.30 1616.68 1666.13 1722.83 1740.19 1782.02 1935.48 1956.03 2009.36 2087.26 2227.95 2332.39 2395.13 2624.06 4632.60 4651.48 4654.41 4674.50 5322.25 Zero-point correction= 0.112893 (Hartree/Particle) Thermal correction to Energy= 0.125904 Thermal correction to Enthalpy= 0.126848 Thermal correction to Gibbs Free Energy= 0.068946 Sum of electronic and zero-point Energies= -8173.318099 Sum of electronic and thermal Energies= -8173.305088 Sum of electronic and thermal Enthalpies= -8173.304144 Sum of electronic and thermal Free Energies= -8173.362046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.006 45.176 121.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.616 Rotational 0.889 2.981 34.154 Vibrational 77.228 39.214 44.094 Vibration 1 0.593 1.986 7.304 Vibration 2 0.595 1.978 4.863 Vibration 3 0.598 1.969 4.175 Vibration 4 0.603 1.951 3.510 Vibration 5 0.612 1.922 2.929 Vibration 6 0.617 1.908 2.733 Vibration 7 0.624 1.883 2.471 Vibration 8 0.625 1.880 2.440 Vibration 9 0.636 1.845 2.168 Vibration 10 0.659 1.775 1.785 Vibration 11 0.689 1.685 1.452 Vibration 12 0.699 1.655 1.363 Vibration 13 0.778 1.440 0.912 Vibration 14 0.781 1.432 0.900 Vibration 15 0.840 1.286 0.700 Vibration 16 0.860 1.240 0.647 Vibration 17 0.962 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.193622D-31 -31.713046 -73.021987 Total V=0 0.163670D+21 20.213969 46.544383 Vib (Bot) 0.106609D-46 -46.972207 -108.157505 Vib (Bot) 1 0.145112D+02 1.161703 2.674921 Vib (Bot) 2 0.423213D+01 0.626560 1.442707 Vib (Bot) 3 0.297886D+01 0.474049 1.091539 Vib (Bot) 4 0.211313D+01 0.324926 0.748170 Vib (Bot) 5 0.155412D+01 0.191484 0.440908 Vib (Bot) 6 0.139751D+01 0.145356 0.334695 Vib (Bot) 7 0.120908D+01 0.082455 0.189859 Vib (Bot) 8 0.118861D+01 0.075039 0.172784 Vib (Bot) 9 0.101776D+01 0.007644 0.017600 Vib (Bot) 10 0.807867D+00 -0.092660 -0.213357 Vib (Bot) 11 0.649369D+00 -0.187509 -0.431755 Vib (Bot) 12 0.610126D+00 -0.214580 -0.494089 Vib (Bot) 13 0.425884D+00 -0.370708 -0.853587 Vib (Bot) 14 0.421132D+00 -0.375582 -0.864809 Vib (Bot) 15 0.344651D+00 -0.462620 -1.065222 Vib (Bot) 16 0.324481D+00 -0.488811 -1.125529 Vib (Bot) 17 0.246179D+00 -0.608749 -1.401697 Vib (V=0) 0.901171D+05 4.954807 11.408865 Vib (V=0) 1 0.150198D+02 1.176664 2.709370 Vib (V=0) 2 0.476157D+01 0.677750 1.560577 Vib (V=0) 3 0.352053D+01 0.546608 1.258611 Vib (V=0) 4 0.267148D+01 0.426751 0.982632 Vib (V=0) 5 0.213257D+01 0.328903 0.757327 Vib (V=0) 6 0.198427D+01 0.297600 0.685249 Vib (V=0) 7 0.180838D+01 0.257291 0.592434 Vib (V=0) 8 0.178949D+01 0.252730 0.581932 Vib (V=0) 9 0.163394D+01 0.213237 0.490996 Vib (V=0) 10 0.145008D+01 0.161392 0.371618 Vib (V=0) 11 0.131956D+01 0.120429 0.277299 Vib (V=0) 12 0.128883D+01 0.110196 0.253735 Vib (V=0) 13 0.115679D+01 0.063256 0.145652 Vib (V=0) 14 0.115372D+01 0.062101 0.142993 Vib (V=0) 15 0.110728D+01 0.044256 0.101903 Vib (V=0) 16 0.109606D+01 0.039834 0.091722 Vib (V=0) 17 0.105732D+01 0.024206 0.055736 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.279497D+09 8.446377 19.448503 Rotational 0.649807D+07 6.812784 15.687015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015526 0.000000000 -0.000010916 2 6 0.000022065 0.000000000 0.000030403 3 6 -0.000001110 0.000000000 -0.000005976 4 6 -0.000004837 0.000000000 -0.000000634 5 6 0.000002851 0.000000000 0.000010011 6 6 -0.000004369 0.000000000 0.000006137 7 6 0.000002443 0.000000000 0.000008577 8 1 -0.000008282 0.000000000 0.000013014 9 1 -0.000004463 0.000000000 0.000004587 10 6 0.000006799 0.000000000 -0.000015181 11 8 -0.000004344 0.000000000 -0.000003868 12 1 0.000002949 0.000000000 0.000005206 13 8 0.000007431 0.000000000 -0.000001965 14 1 -0.000002989 0.000000000 -0.000002257 15 1 -0.000005494 0.000000000 -0.000000977 16 35 0.000013947 0.000000000 -0.000015530 17 35 -0.000003535 -0.000009383 -0.000010316 18 35 -0.000003535 0.000009383 -0.000010316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030403 RMS 0.000008228 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050673 RMS 0.000011706 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 --- 0.00129 0.00445 0.01585 0.01691 0.01774 Eigenvalues --- 0.02060 0.02106 0.02181 0.02329 0.02477 Eigenvalues --- 0.02695 0.02763 0.06594 0.06760 0.07688 Eigenvalues --- 0.11487 0.11838 0.12222 0.12992 0.14984 Eigenvalues --- 0.15504 0.16163 0.16302 0.18000 0.18539 Eigenvalues --- 0.19446 0.20504 0.20870 0.24090 0.24712 Eigenvalues --- 0.25908 0.26331 0.28477 0.34196 0.35974 Eigenvalues --- 0.36550 0.36956 0.37214 0.37868 0.40934 Eigenvalues --- 0.42071 0.43258 0.46191 0.47343 0.49925 Eigenvalues --- 0.51252 0.53938 0.87434 Angle between quadratic step and forces= 31.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86061 0.00005 0.00000 0.00011 0.00011 2.86072 R2 3.71297 -0.00001 0.00000 -0.00009 -0.00009 3.71289 R3 3.74534 0.00000 0.00000 0.00001 0.00001 3.74535 R4 3.74534 0.00000 0.00000 0.00001 0.00001 3.74535 R5 2.65984 -0.00001 0.00000 -0.00004 -0.00004 2.65980 R6 2.64166 0.00003 0.00000 0.00004 0.00004 2.64170 R7 2.61829 0.00000 0.00000 0.00000 0.00000 2.61829 R8 2.04962 0.00000 0.00000 -0.00001 -0.00001 2.04961 R9 2.65110 -0.00001 0.00000 -0.00001 -0.00001 2.65109 R10 2.04981 0.00000 0.00000 -0.00001 -0.00001 2.04981 R11 2.63932 0.00000 0.00000 0.00001 0.00001 2.63933 R12 2.81194 -0.00002 0.00000 -0.00005 -0.00005 2.81190 R13 2.63601 0.00000 0.00000 0.00001 0.00001 2.63601 R14 2.04849 0.00001 0.00000 0.00001 0.00001 2.04850 R15 2.04561 0.00000 0.00000 0.00001 0.00001 2.04562 R16 2.56394 0.00001 0.00000 0.00002 0.00002 2.56395 R17 2.29445 0.00000 0.00000 0.00000 0.00000 2.29445 R18 1.84279 0.00000 0.00000 0.00001 0.00001 1.84279 A1 2.00109 0.00005 0.00000 0.00011 0.00011 2.00120 A2 1.91740 0.00001 0.00000 0.00005 0.00005 1.91744 A3 1.91740 0.00001 0.00000 0.00005 0.00005 1.91744 A4 1.87111 -0.00003 0.00000 -0.00005 -0.00005 1.87106 A5 1.87111 -0.00003 0.00000 -0.00005 -0.00005 1.87106 A6 1.88148 -0.00003 0.00000 -0.00013 -0.00013 1.88135 A7 2.06099 -0.00002 0.00000 -0.00003 -0.00003 2.06096 A8 2.14293 0.00003 0.00000 0.00003 0.00003 2.14296 A9 2.07926 -0.00001 0.00000 0.00000 0.00000 2.07927 A10 2.10192 0.00000 0.00000 -0.00002 -0.00002 2.10190 A11 2.08913 0.00000 0.00000 0.00000 0.00000 2.08912 A12 2.09213 0.00000 0.00000 0.00002 0.00002 2.09216 A13 2.10000 0.00001 0.00000 0.00003 0.00003 2.10002 A14 2.10851 0.00000 0.00000 0.00000 0.00000 2.10851 A15 2.07467 0.00000 0.00000 -0.00003 -0.00003 2.07465 A16 2.08439 0.00000 0.00000 0.00001 0.00001 2.08439 A17 2.06098 -0.00001 0.00000 -0.00003 -0.00003 2.06095 A18 2.13782 0.00000 0.00000 0.00002 0.00002 2.13784 A19 2.09982 -0.00001 0.00000 -0.00003 -0.00003 2.09979 A20 2.09309 0.00000 0.00000 0.00002 0.00002 2.09311 A21 2.09027 0.00000 0.00000 0.00001 0.00001 2.09028 A22 2.10098 0.00000 0.00000 0.00001 0.00001 2.10099 A23 2.09525 0.00001 0.00000 0.00007 0.00007 2.09533 A24 2.08695 -0.00002 0.00000 -0.00009 -0.00009 2.08687 A25 1.97171 0.00000 0.00000 -0.00002 -0.00002 1.97169 A26 2.17691 0.00000 0.00000 0.00000 0.00000 2.17691 A27 2.13457 0.00001 0.00000 0.00001 0.00001 2.13458 A28 1.84639 0.00000 0.00000 0.00001 0.00001 1.84641 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03347 0.00001 0.00000 0.00005 0.00005 -1.03342 D4 2.10812 0.00001 0.00000 0.00005 0.00005 2.10817 D5 1.03347 -0.00001 0.00000 -0.00005 -0.00005 1.03342 D6 -2.10812 -0.00001 0.00000 -0.00005 -0.00005 -2.10817 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.405230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 -DE/DX = 0.0 ! ! R2 R(1,16) 1.9648 -DE/DX = 0.0 ! ! R3 R(1,17) 1.9819 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9819 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3979 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3855 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4029 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0847 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3967 -DE/DX = 0.0 ! ! R12 R(5,10) 1.488 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3949 -DE/DX = 0.0 ! ! R14 R(6,9) 1.084 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0825 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3568 -DE/DX = 0.0 ! ! R17 R(10,13) 1.2142 -DE/DX = 0.0 ! ! R18 R(11,12) 0.9752 -DE/DX = 0.0 ! ! A1 A(2,1,16) 114.654 -DE/DX = 0.0001 ! ! A2 A(2,1,17) 109.8586 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.8586 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.2065 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.2065 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.8009 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.086 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.7811 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.133 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4313 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.6982 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.8705 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.321 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.8089 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.8701 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4267 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.0853 -DE/DX = 0.0 ! ! A18 A(6,5,10) 122.4881 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3109 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9253 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7638 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3771 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.0492 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5737 -DE/DX = 0.0 ! ! A25 A(5,10,11) 112.9706 -DE/DX = 0.0 ! ! A26 A(5,10,13) 124.7278 -DE/DX = 0.0 ! ! A27 A(11,10,13) 122.3016 -DE/DX = 0.0 ! ! A28 A(10,11,12) 105.7905 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -59.2136 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 120.7864 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 59.2136 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -120.7864 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(14,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(4,5,10,13) 0.0 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,5,10,13) 180.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 180.0 -DE/DX = 0.0 ! ! D36 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C8H5Br3O2\BESSELMAN\23-May-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C8H8O2 4'-tribromomethylbenzoic acid\\0,1\C,-0.0004603253,0.,-0 .0003245723\C,-0.0003100429,-0.0000000003,1.5134447847\C,1.241533875,- 0.0000000008,2.1759780968\C,1.2983710918,-0.0000000011,3.560352018\C,0 .117444409,-0.0000000008,4.3176809118\C,-1.1168678397,-0.0000000003,3. 6641116059\C,-1.1755163593,0.,2.270429984\H,-2.1386101523,0.0000000004 ,1.7762318977\H,-2.034419598,-0.0000000001,4.2413317622\C,0.2364400987 ,-0.0000000011,5.8009316734\O,-0.9664076013,-0.0000000009,6.4286272483 \H,-0.7675421144,-0.0000000011,7.3832950109\O,1.2864462431,-0.00000000 16,6.4106019456\H,2.2520175214,-0.0000000015,4.0772323025\H,2.15910829 87,-0.000000001,1.5976688913\Br,-1.7862559146,0.0000000007,-0.81974813 8\Br,0.953586975,1.601404164,-0.6736889505\Br,0.9535869739,-1.60140416 44,-0.6736889511\\Version=EM64L-G09RevD.01\State=1-A'\HF=-8173.4309919 \RMSD=4.203e-09\RMSF=8.228e-06\ZeroPoint=0.1128929\Thermal=0.1259038\D ipole=-0.5743206,0.,0.3802335\DipoleDeriv=1.1121184,0.,0.0332779,0.,1. 234903,0.,0.0405656,0.,1.0107562,-0.1685442,0.,-0.110504,0.,-0.1730945 ,0.,-0.0019083,0.,-0.1031278,-0.0007822,0.,-0.0279019,0.,-0.0706302,0. ,-0.2380456,0.,-0.169441,0.0172176,0.,-0.0765747,0.,-0.0718845,0.,0.17 93694,0.,0.0718279,-0.0173544,0.,-0.006753,0.,0.0263095,0.,-0.0093038, 0.,-0.6910395,0.0229298,0.,0.0341343,0.,-0.0583092,0.,-0.176193,0.,0.0 982271,0.0116908,0.,0.0046753,0.,-0.0958402,0.,0.2083698,0.,-0.1921408 ,0.0151408,0.,-0.0585713,0.,0.0968578,0.,-0.0535167,0.,0.1011419,0.011 8657,0.,0.0555389,0.,0.1147567,0.,0.0456069,0.,0.0554296,1.442985,0.,- 0.2253791,0.,0.3021638,0.,-0.0488139,0.,2.283065,-0.9171022,0.,0.60438 49,0.,-0.3700002,0.,0.429006,0.,-0.9523877,0.2782656,0.,-0.1572547,0., 0.3431845,0.,-0.0630743,0.,0.3002909,-0.8548298,0.,-0.2281401,0.,-0.35 31876,0.,-0.2947493,0.,-1.1561944,0.022864,0.,-0.0313112,0.,0.1116563, 0.,-0.0498338,0.,0.0759585,0.0310228,0.,0.0775825,0.,0.0969025,0.,0.06 88378,0.,0.0468506,-0.5468444,0.,-0.1698856,0.,-0.1000176,0.,-0.186873 7,0.,-0.1726374,-0.2303218,-0.2414772,0.1413409,-0.2102221,-0.516885,0 .2070209,0.0752786,0.1561695,-0.3032896,-0.2303218,0.2414772,0.1413409 ,0.2102221,-0.516885,-0.2070209,0.0752786,-0.1561695,-0.3032896\Polar= 138.8886611,0.,93.8867176,1.1112465,0.,194.0811142\PG=CS [SG(C8H5Br1O2 ),X(Br2)]\NImag=0\\0.21512485,0.,0.17078964,0.01051220,0.,0.32186704,- 0.07856106,0.,0.00317895,0.67317715,0.,-0.05223320,0.,0.,0.16308390,-0 .00340029,0.,-0.17453527,-0.02431674,0.,0.57623631,0.00568733,0.,-0.01 349765,-0.26818564,0.,-0.09726872,0.69914361,0.,-0.00228532,0.,0.,-0.0 5994097,0.,0.,0.12511629,-0.02499545,0.,-0.03033576,-0.03981391,0.,-0. 14719389,-0.04870087,0.,0.72144107,-0.00431214,0.,-0.00361226,0.029193 69,0.,-0.02885320,-0.13040313,0.,-0.04164055,0.72006247,0.,0.00467279, 0.,0.,0.00397159,0.,0.,-0.05479003,0.,0.,0.13387219,-0.00487102,0.,0.0 0524718,-0.07797189,0.,-0.02784077,0.02633690,0.,-0.36373041,0.0404797 6,0.,0.71978688,-0.00286364,0.,0.00183542,-0.06387716,0.,0.00056007,0. 03705118,0.,0.06879152,-0.26963550,0.,0.05615435,0.71788758,0.,-0.0004 9867,0.,0.,-0.00619770,0.,0.,0.00580394,0.,0.,-0.06378365,0.,0.,0.1418 3853,0.00078919,0.,0.00232429,0.00141830,0.,0.00132852,0.02311078,0.,- 0.03441478,0.11324227,0.,-0.17303146,0.00442476,0.,0.64325675,-0.00467 159,0.,0.00252362,0.03533310,0.,0.02610187,-0.01966343,0.,-0.02959731, -0.05692716,0.,0.02733148,-0.29484411,0.,-0.10910562,0.72893892,0.,0.0 0620072,0.,0.,0.00346943,0.,0.,-0.00365866,0.,0.,0.00736281,0.,0.,-0.0 6187748,0.,0.,0.13426947,0.00285755,0.,0.00132435,0.07528699,0.,-0.031 37741,-0.03041289,0.,-0.04819818,-0.01687351,0.,0.06359422,-0.05234524 ,0.,-0.16479439,-0.03645369,0.,0.69954542,0.00711906,0.,0.00882857,-0. 27158580,0.,0.11662327,-0.05641747,0.,-0.01630532,-0.01456850,0.,0.025 67005,0.02760443,0.,-0.02852090,-0.12880026,0.,-0.04405704,0.72774521, 0.,0.00302485,0.,0.,-0.05874083,0.,0.,0.00727276,0.,0.,-0.00511167,0., 0.,0.00731942,0.,0.,-0.06020837,0.,0.,0.13085916,0.02221800,0.,-0.0274 3399,0.05660798,0.,-0.17228430,0.02865535,0.,0.06241339,0.02733914,0., -0.05366257,-0.07614644,0.,-0.02583111,0.02482694,0.,-0.33880076,0.040 63381,0.,0.69088841,-0.00148240,0.,-0.00194333,-0.01971409,0.,-0.01198 872,-0.00252616,0.,0.00408235,0.00027072,0.,0.00069412,0.00140085,0.,0 .00069240,0.00445108,0.,0.00149138,-0.29079859,0.,-0.11552159,0.307087 19,0.,-0.00288373,0.,0.,0.00330744,0.,0.,0.00568137,0.,0.,-0.00048051, 0.,0.,0.00723824,0.,0.,0.00317749,0.,0.,-0.03709655,0.,0.,0.02584967,0 .00169417,0.,0.00162302,0.01393179,0.,0.01166441,0.00329710,0.,-0.0021 8298,0.00070239,0.,-0.00078553,0.00137097,0.,-0.00511588,-0.02863923,0 .,-0.01042089,-0.11716385,0.,-0.11598924,0.12553915,0.,0.12718829,0.00 023437,0.,-0.00027520,0.00130312,0.,-0.00128028,0.00015290,0.,-0.00064 711,-0.00313311,0.,-0.00418818,-0.01927385,0.,0.01616713,-0.26796032,0 .,0.12858231,0.00620006,0.,-0.00313064,0.00083307,0.,0.00021375,0.2816 3503,0.,-0.00002483,0.,0.,0.00717934,0.,0.,-0.00088063,0.,0.,0.0061937 7,0.,0.,0.00301808,0.,0.,-0.03762228,0.,0.,0.00336340,0.,0.,-0.0041182 1,0.,0.,0.02617296,0.00121848,0.,-0.00007106,-0.00143053,0.,-0.0049831 8,-0.00086116,0.,-0.00059272,-0.00326419,0.,-0.00142250,-0.01296999,0. ,0.01258957,0.13065437,0.,-0.14009934,0.02697799,0.,-0.01254493,-0.000 12958,0.,0.00111380,-0.13908923,0.,0.14726127,-0.00029042,0.,0.0007134 1,-0.00447530,0.,-0.00107842,-0.00522200,0.,0.00680494,0.01299372,0.,0 .02400594,-0.09913828,0.,0.00693488,0.00695112,0.,-0.02960707,-0.00598 796,0.,-0.00389658,0.00015314,0.,-0.00153732,-0.00230851,0.,-0.0009849 5,0.88385195,0.,-0.00069360,0.,0.,-0.00053150,0.,0.,0.00674013,0.,0.,0 .00166352,0.,0.,-0.07768467,0.,0.,-0.00016440,0.,0.,0.00825868,0.,0.,0 .00045826,0.,0.,-0.00419955,0.,0.,0.20070688,-0.00025995,0.,-0.0059471 1,0.00114153,0.,0.00098350,0.00314906,0.,0.00481205,0.01529475,0.,-0.0 2897888,-0.00437212,0.,-0.19956452,-0.01674253,0.,-0.01648936,-0.00160 668,0.,0.00555635,0.00034624,0.,0.00062181,0.00268569,0.,0.00168313,0. 17647308,0.,0.72088418,-0.00011104,0.,-0.00141586,0.00053743,0.,0.0002 5467,0.00113245,0.,0.00028238,0.00156487,0.,-0.00155900,-0.00016268,0. ,0.01330818,-0.00423478,0.,-0.00118947,0.00056453,0.,0.00127578,0.0000 5340,0.,0.00026556,0.00154929,0.,-0.00039228,-0.23097490,0.,0.04457713 ,0.40351862,0.,-0.00003808,0.,0.,0.00004235,0.,0.,-0.00023886,0.,0.,0. 00159864,0.,0.,0.00867362,0.,0.,0.00089419,0.,0.,-0.00077825,0.,0.,-0. 00001769,0.,0.,0.00045930,0.,0.,-0.06114374,0.,0.,0.03798192,0.0001779 4,0.,0.00205903,0.00072913,0.,-0.00061759,0.00137024,0.,-0.00216552,-0 .00587684,0.,-0.00476596,0.03998952,0.,-0.03115381,0.00160547,0.,-0.00 439313,0.00052123,0.,0.00017571,-0.00009410,0.,-0.00013556,0.00033067, 0.,-0.00333325,0.08634675,0.,-0.16930302,0.00585620,0.,0.62771701,0.00 003750,0.,0.00025011,-0.00014290,0.,-0.00024871,-0.00045817,0.,0.00018 618,0.00065497,0.,0.00132130,-0.00644523,0.,0.00161627,-0.00058881,0., -0.00071198,0.00032207,0.,-0.00014324,-0.00000324,0.,-0.00001706,0.000 69857,0.,0.00013821,0.01074667,0.,0.05498735,-0.07075732,0.,-0.1227697 1,0.06501132,0.,0.00003968,0.,0.,0.00004117,0.,0.,-0.00039245,0.,0.,0. 00049065,0.,0.,0.00535026,0.,0.,-0.00047721,0.,0.,0.00014668,0.,0.,0.0 0002500,0.,0.,-0.00023478,0.,0.,0.00457435,0.,0.,-0.01626568,0.,0.,0.0 1321757,-0.00000973,0.,-0.00030639,0.00001100,0.,0.00015177,0.00059132 ,0.,0.00011024,-0.00050293,0.,-0.00096240,0.00400529,0.,0.00121068,0.0 0020026,0.,0.00080653,-0.00015515,0.,0.00009963,0.00000912,0.,-0.00000 370,-0.00011937,0.,-0.00000061,0.00285105,0.,-0.03722913,-0.07222191,0 .,-0.44863705,0.07344195,0.,0.48032264,0.00008386,0.,0.00069293,0.0002 0237,0.,0.00083368,0.00088564,0.,-0.00214996,-0.00680834,0.,0.00594556 ,-0.00992111,0.,-0.03040858,0.00321568,0.,0.00052591,0.00072134,0.,-0. 00128137,-0.00000360,0.,-0.00017169,0.00102044,0.,0.00083960,-0.563330 85,0.,-0.27149901,-0.10366836,0.,-0.00838074,0.00097925,0.,-0.00815480 ,0.67337650,0.,-0.00002386,0.,0.,0.00001492,0.,0.,-0.00052573,0.,0.,0. 00008917,0.,0.,0.01916588,0.,0.,0.00268532,0.,0.,-0.00165821,0.,0.,-0. 00028192,0.,0.,0.00068185,0.,0.,-0.07424068,0.,0.,0.02872995,0.,0.,-0. 00654407,0.,0.,0.03203063,-0.00017479,0.,0.00249596,-0.00173707,0.,-0. 00064679,-0.00089455,0.,0.00030666,-0.00350965,0.,-0.00027440,-0.04619 616,0.,-0.03136080,0.00709552,0.,-0.00541290,-0.00172886,0.,-0.0028667 9,0.00000628,0.,-0.00076860,-0.00035853,0.,0.00006784,-0.27107705,0.,- 0.28350553,0.01131264,0.,0.03668580,-0.00808301,0.,0.00435908,0.315268 75,0.,0.28483372,0.00006507,0.,0.00015345,0.00135996,0.,0.00092556,0.0 0467357,0.,0.00189126,-0.28397122,0.,-0.11854459,-0.01994922,0.,-0.013 26089,-0.00256661,0.,0.00414108,0.00026267,0.,0.00059592,0.00000387,0. ,-0.00008392,-0.00094289,0.,-0.00079945,-0.00309851,0.,-0.00279900,0.0 0097179,0.,0.00005098,-0.00009972,0.,0.00015182,0.00278444,0.,-0.00058 621,0.29953755,0.,0.00034805,0.,0.,0.00799131,0.,0.,0.00299634,0.,0.,- 0.03861153,0.,0.,0.00366345,0.,0.,0.00551517,0.,0.,-0.00054680,0.,0.,- 0.00093433,0.,0.,0.00065575,0.,0.,-0.00364250,0.,0.,0.00013245,0.,0.,0 .00017376,0.,0.,-0.00038108,0.,0.,0.02730827,-0.00125492,0.,-0.0000253 1,0.00097624,0.,-0.00494553,-0.02770267,0.,-0.01023285,-0.12026160,0., -0.12284830,0.01468883,0.,0.01318417,0.00322509,0.,-0.00226449,0.00081 894,0.,-0.00076007,-0.00008772,0.,0.00000730,0.00100779,0.,0.00068709, 0.00252244,0.,0.00088190,-0.00156656,0.,0.00042404,0.00012870,0.,-0.00 009743,-0.00087341,0.,-0.00157874,0.12835742,0.,0.12671584,-0.00106482 ,0.,0.00174743,-0.01945627,0.,0.01524324,-0.26570334,0.,0.12763336,0.0 0623356,0.,-0.00277283,0.00116510,0.,-0.00104118,0.00024523,0.,-0.0006 8110,-0.00313594,0.,-0.00424667,-0.00089993,0.,0.00098306,0.00001677,0 .,0.00008635,0.00021271,0.,-0.00035698,-0.00003303,0.,-0.00001216,0.00 002629,0.,-0.00004387,0.00001113,0.,0.00012176,0.00081927,0.,0.0001169 4,0.27995608,0.,-0.00067713,0.,0.,0.00108971,0.,0.,-0.03318585,0.,0.,0 .00232731,0.,0.,0.00807903,0.,0.,-0.00102192,0.,0.,0.00625070,0.,0.,0. 00063199,0.,0.,-0.00101109,0.,0.,0.00031917,0.,0.,-0.00016583,0.,0.,-0 .00005126,0.,0.,0.00004416,0.,0.,-0.00420119,0.,0.,0.02319552,-0.00136 118,0.,0.00047854,-0.01288871,0.,0.01148749,0.12867257,0.,-0.13927093, 0.02825306,0.,-0.01279494,-0.00200450,0.,-0.00504816,-0.00077644,0.,-0 .00062771,-0.00305100,0.,-0.00151734,-0.00080255,0.,0.00065397,0.00010 359,0.,0.00004611,0.00169392,0.,0.00051130,0.00003578,0.,-0.00074949,0 .00011353,0.,-0.00007991,-0.00032966,0.,-0.00020128,-0.00021306,0.,0.0 0114223,-0.13713477,0.,0.14812226,-0.06943136,0.,-0.03044852,-0.011522 40,0.,-0.00590602,0.00282113,0.,-0.00168909,-0.00112361,0.,0.00059812, 0.00022465,0.,-0.00006029,0.00068031,0.,-0.00015468,-0.00124581,0.,0.0 0196195,0.00110088,0.,0.00039599,-0.00000408,0.,-0.00007965,-0.0001786 1,0.,0.00053554,0.00029000,0.,-0.00027455,-0.00003800,0.,0.00003098,0. 00010987,0.,-0.00016086,0.00012023,0.,-0.00022804,0.00004052,0.,0.0003 6937,0.12861718,0.,-0.02108088,0.,0.,0.00035610,0.,0.,0.00194726,0.,0. ,-0.00018177,0.,0.,-0.00004223,0.,0.,0.00022939,0.,0.,0.00110410,0.,0. ,-0.00013812,0.,0.,0.00008120,0.,0.,-0.00009070,0.,0.,0.00001400,0.,0. ,-0.00000687,0.,0.,0.00004883,0.,0.,-0.00017208,0.,0.,-0.00037547,0.,0 .,0.02876232,-0.01556700,0.,-0.03894881,-0.02284745,0.,-0.00904056,0.0 0311213,0.,-0.00371550,-0.00170511,0.,-0.00009788,-0.00002582,0.,-0.00 060062,-0.00145768,0.,-0.00001172,-0.00126129,0.,-0.00786317,-0.002451 21,0.,-0.00746095,0.00002526,0.,-0.00002044,-0.00027633,0.,0.00090326, 0.00029852,0.,-0.00040978,-0.00005728,0.,0.00004965,-0.00005686,0.,-0. 00050589,0.00009240,0.,-0.00035733,-0.00007144,0.,0.00027377,0.0405018 6,0.,0.06051646,-0.03278180,-0.01984961,0.01037837,-0.00179310,-0.0060 0300,0.00689937,-0.00148424,0.00109862,-0.00206621,-0.00004565,0.00068 446,0.00068498,0.00038850,-0.00010495,0.00034665,0.00022081,0.00065442 ,-0.00019927,0.00100047,-0.00107726,0.00012583,0.00003691,-0.00028647, -0.00039043,-0.00001042,-0.00001714,0.00004302,0.00004802,-0.00022971, -0.00077705,-0.00012014,0.00004000,0.00021498,0.00002837,-0.00000933,- 0.00004252,0.00017086,0.00005538,0.00035089,0.00001488,-0.00000725,0.0 0006626,0.00078334,-0.00063188,-0.00033997,-0.02523045,-0.01934893,0.0 0087366,0.05420644,-0.01911590,-0.05231822,0.01852612,-0.00787342,-0.0 0645153,0.01133571,-0.00088073,0.00017020,0.00055857,-0.00044465,0.000 35837,0.00007775,-0.00018739,-0.00003302,0.00051941,0.00002799,0.00061 318,0.00058146,0.00243544,-0.00172953,-0.00032051,-0.00007604,-0.00020 920,-0.00018581,0.00003967,0.00014287,0.00014222,0.00000295,-0.0001648 2,-0.00102427,-0.00017656,0.00006086,0.00034722,0.00004012,-0.00004340 ,-0.00005269,0.00020183,0.00008243,0.00044772,0.00001986,-0.00014752,0 .00003001,0.00015271,-0.00062392,0.00065164,-0.01523939,-0.00522753,-0 .00101926,0.04305306,0.09947865,0.00621339,0.01220655,-0.02990785,0.01 386218,0.01847196,-0.01419336,0.00052154,0.00301302,-0.00352495,0.0003 9425,-0.00028546,0.00128386,0.00111977,-0.00008781,-0.00148923,-0.0003 9605,-0.00125417,-0.00119011,-0.00311189,0.00236124,0.00021039,0.00007 888,0.00040285,-0.00000464,-0.00001383,-0.00016697,-0.00019040,0.00005 565,0.00011028,0.00209004,0.00043911,-0.00002667,-0.00069871,-0.000076 30,0.00003373,0.00010320,-0.00040017,-0.00004353,-0.00081367,-0.000036 38,0.00016771,0.00003374,0.00021443,0.00059991,-0.00121295,-0.00269604 ,-0.00326250,0.00364477,-0.01500494,-0.03142772,0.04191177,-0.03278180 ,0.01984961,0.01037837,-0.00179310,0.00600300,0.00689937,-0.00148424,- 0.00109862,-0.00206621,-0.00004565,-0.00068446,0.00068498,0.00038850,0 .00010495,0.00034665,0.00022081,-0.00065442,-0.00019927,0.00100047,0.0 0107726,0.00012583,0.00003691,0.00028647,-0.00039043,-0.00001042,0.000 01714,0.00004302,0.00004802,0.00022971,-0.00077705,-0.00012014,-0.0000 4000,0.00021498,0.00002837,0.00000933,-0.00004252,0.00017086,-0.000055 38,0.00035089,0.00001488,0.00000725,0.00006626,0.00078334,0.00063188,- 0.00033997,-0.02523045,0.01934893,0.00087366,0.00456719,-0.00197958,-0 .00116361,0.05420644,0.01911590,-0.05231822,-0.01852612,0.00787342,-0. 00645153,-0.01133571,0.00088073,0.00017020,-0.00055857,0.00044465,0.00 035837,-0.00007775,0.00018739,-0.00003302,-0.00051941,-0.00002799,0.00 061318,-0.00058146,-0.00243544,-0.00172953,0.00032051,0.00007604,-0.00 020920,0.00018581,-0.00003967,0.00014287,-0.00014222,-0.00000295,-0.00 016482,0.00102427,0.00017656,0.00006086,-0.00034722,-0.00004012,-0.000 04340,0.00005269,-0.00020183,0.00008243,-0.00044772,-0.00001986,-0.000 14752,-0.00003001,-0.00015271,-0.00062392,-0.00065164,0.01523939,-0.00 522753,0.00101926,0.00197958,-0.03395786,-0.00081243,-0.04305306,0.099 47864,0.00621339,-0.01220655,-0.02990785,0.01386218,-0.01847196,-0.014 19336,0.00052154,-0.00301302,-0.00352495,0.00039425,0.00028546,0.00128 386,0.00111977,0.00008781,-0.00148923,-0.00039605,0.00125417,-0.001190 11,-0.00311189,-0.00236124,0.00021039,0.00007888,-0.00040285,-0.000004 64,-0.00001383,0.00016697,-0.00019040,0.00005565,-0.00011028,0.0020900 4,0.00043911,0.00002667,-0.00069871,-0.00007630,-0.00003373,0.00010320 ,-0.00040017,0.00004353,-0.00081367,-0.00003638,-0.00016771,0.00003374 ,0.00021443,-0.00059991,-0.00121295,-0.00269604,0.00326250,0.00364477, -0.00116361,0.00081243,0.00394810,-0.01500494,0.03142772,0.04191177\\0 .00001553,0.,0.00001092,-0.00002206,0.,-0.00003040,0.00000111,0.,0.000 00598,0.00000484,0.,0.00000063,-0.00000285,0.,-0.00001001,0.00000437,0 .,-0.00000614,-0.00000244,0.,-0.00000858,0.00000828,0.,-0.00001301,0.0 0000446,0.,-0.00000459,-0.00000680,0.,0.00001518,0.00000434,0.,0.00000 387,-0.00000295,0.,-0.00000521,-0.00000743,0.,0.00000197,0.00000299,0. ,0.00000226,0.00000549,0.,0.00000098,-0.00001395,0.,0.00001553,0.00000 353,0.00000938,0.00001032,0.00000353,-0.00000938,0.00001032\\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 16 minutes 46.5 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:40:33 2019.