Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/115859/Gau-18503.inp" -scrdir="/scratch/webmo-13362/115859/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18504. 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. 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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 28-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C8H7OBr 4'-bromoacetophenone ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 Br 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52188 B2 1.49267 B3 1.40537 B4 1.38941 B5 1.40037 B6 1.40234 B7 1.40423 B8 1.08511 B9 1.08882 B10 1.36219 B11 1.0852 B12 1.08561 B13 1.22352 B14 1.09131 B15 1.09671 B16 1.09671 A1 118.86473 A2 123.26924 A3 121.17203 A4 119.57309 A5 120.06209 A6 118.39218 A7 118.15481 A8 120.35941 A9 122.56948 A10 118.9423 A11 120.18027 A12 120.87648 A13 108.57512 A14 111.19696 A15 111.19696 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.76854 D14 59.76854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 estimate D2E/DX2 ! ! R2 R(1,15) 1.0913 estimate D2E/DX2 ! ! R3 R(1,16) 1.0967 estimate D2E/DX2 ! ! R4 R(1,17) 1.0967 estimate D2E/DX2 ! ! R5 R(2,3) 1.4927 estimate D2E/DX2 ! ! R6 R(2,14) 1.2235 estimate D2E/DX2 ! ! R7 R(3,4) 1.4054 estimate D2E/DX2 ! ! R8 R(3,8) 1.4042 estimate D2E/DX2 ! ! R9 R(4,5) 1.3894 estimate D2E/DX2 ! ! R10 R(4,13) 1.0856 estimate D2E/DX2 ! ! R11 R(5,6) 1.4004 estimate D2E/DX2 ! ! R12 R(5,12) 1.0852 estimate D2E/DX2 ! ! R13 R(6,7) 1.4023 estimate D2E/DX2 ! ! R14 R(6,11) 1.3622 estimate D2E/DX2 ! ! R15 R(7,8) 1.3878 estimate D2E/DX2 ! ! R16 R(7,10) 1.0888 estimate D2E/DX2 ! ! R17 R(8,9) 1.0851 estimate D2E/DX2 ! ! A1 A(2,1,15) 108.5751 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.197 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.197 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.2564 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.2564 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.3254 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8647 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.2588 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.8765 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2692 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.3386 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.3922 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.172 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.1803 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.6477 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5731 estimate D2E/DX2 ! ! A17 A(4,5,12) 121.4846 estimate D2E/DX2 ! ! A18 A(6,5,12) 118.9423 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0621 estimate D2E/DX2 ! ! A20 A(5,6,11) 117.3684 estimate D2E/DX2 ! ! A21 A(7,6,11) 122.5695 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.757 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.8835 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.3594 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.0436 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.1548 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.8016 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -59.7685 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.2315 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 59.7685 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.2315 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 102. 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 1.521884 3 6 0 1.307223 0.000000 2.242460 4 6 0 2.549633 0.000000 1.585581 5 6 0 3.741061 0.000000 2.300387 6 6 0 3.707119 0.000000 3.700343 7 6 0 2.476750 0.000000 4.373203 8 6 0 1.294328 0.000000 3.646633 9 1 0 0.332947 0.000000 4.149843 10 1 0 2.453752 0.000000 5.461779 11 35 0 4.901307 0.000000 4.355694 12 1 0 4.703175 0.000000 1.798401 13 1 0 2.593470 0.000000 0.500857 14 8 0 -1.056822 0.000000 2.138421 15 1 0 -1.034461 0.000000 -0.347635 16 1 0 0.514826 0.883444 -0.396542 17 1 0 0.514826 -0.883444 -0.396542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521884 0.000000 3 C 2.595662 1.492670 0.000000 4 C 3.002448 2.550428 1.405372 0.000000 5 C 4.391733 3.821205 2.434527 1.389406 0.000000 6 C 5.237869 4.299816 2.808011 2.410807 1.400367 7 C 5.025853 3.776813 2.430609 2.788575 2.427972 8 C 3.869524 2.487940 1.404232 2.413239 2.792648 9 H 4.163178 2.648966 2.141803 3.389562 3.877593 10 H 5.987648 4.641517 3.417388 3.877384 3.413439 11 Br 6.557048 5.661563 4.169316 3.633717 2.360182 12 H 5.035286 4.711297 3.424862 2.164032 1.085197 13 H 2.641391 2.787218 2.165089 1.085609 2.134309 14 O 2.385313 1.223516 2.366333 3.648581 4.800616 15 H 1.091311 2.136635 3.491715 4.072230 5.460553 16 H 1.096706 2.173908 2.893561 2.974848 4.296800 17 H 1.096706 2.173908 2.893561 2.974848 4.296800 6 7 8 9 10 6 C 0.000000 7 C 1.402337 0.000000 8 C 2.413389 1.387814 0.000000 9 H 3.403981 2.155407 1.085114 0.000000 10 H 2.161849 1.088819 2.153839 2.493790 0.000000 11 Br 1.362193 2.424620 3.676012 4.572995 2.685880 12 H 2.146976 3.403905 3.877653 4.962677 4.298865 13 H 3.387761 3.874105 3.403480 4.292442 4.962889 14 O 5.013455 4.180955 2.793315 2.444847 4.834133 15 H 6.234477 5.883444 4.623573 4.700756 6.776203 16 H 5.268365 5.232598 4.211337 4.634993 6.233765 17 H 5.268365 5.232598 4.211337 4.634993 6.233765 11 12 13 14 15 11 Br 0.000000 12 H 2.564957 0.000000 13 H 4.492870 2.476787 0.000000 14 O 6.357327 5.770024 4.000781 0.000000 15 H 7.573285 6.125842 3.725832 2.486156 0.000000 16 H 6.527284 4.810459 2.430341 3.110721 1.784140 17 H 6.527284 4.810459 2.430341 3.110721 1.784140 16 17 16 H 0.000000 17 H 1.766888 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.035528 -3.914194 0.000000 2 6 0 0.232888 -3.073213 0.000000 3 6 0 0.111091 -1.585520 0.000000 4 6 0 -1.122932 -0.913019 0.000000 5 6 0 -1.185551 0.474976 0.000000 6 6 0 0.000000 1.220292 0.000000 7 6 0 1.240690 0.566657 0.000000 8 6 0 1.288526 -0.820332 0.000000 9 1 0 2.239179 -1.343526 0.000000 10 1 0 2.160674 1.149028 0.000000 11 35 0 -0.113696 2.577732 0.000000 12 1 0 -2.135589 0.999457 0.000000 13 1 0 -2.051221 -1.475893 0.000000 14 8 0 1.330734 -3.613328 0.000000 15 1 0 -0.753629 -4.968468 0.000000 16 1 0 -1.650516 -3.704238 0.883444 17 1 0 -1.650516 -3.704238 -0.883444 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6721555 0.4360525 0.3907172 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 741.4791419974 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 5.94D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2955.72039957 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0059 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93877 -61.90490 -56.42487 -56.42114 -56.42098 Alpha occ. eigenvalues -- -19.12627 -10.26928 -10.23830 -10.20668 -10.19969 Alpha occ. eigenvalues -- -10.19768 -10.19699 -10.19470 -10.18576 -8.62832 Alpha occ. eigenvalues -- -6.58308 -6.56993 -6.56702 -2.70380 -2.69547 Alpha occ. eigenvalues -- -2.69326 -2.68317 -2.68308 -1.02599 -1.01072 Alpha occ. eigenvalues -- -0.84776 -0.76636 -0.75083 -0.71220 -0.64258 Alpha occ. eigenvalues -- -0.60798 -0.55578 -0.51013 -0.50022 -0.46970 Alpha occ. eigenvalues -- -0.46644 -0.45197 -0.43745 -0.43544 -0.41503 Alpha occ. eigenvalues -- -0.39971 -0.37152 -0.36480 -0.36393 -0.32775 Alpha occ. eigenvalues -- -0.28180 -0.26649 -0.24148 -0.21888 Alpha virt. eigenvalues -- -0.05246 -0.01706 0.03183 0.08981 0.11382 Alpha virt. eigenvalues -- 0.13763 0.14645 0.14721 0.15634 0.17590 Alpha virt. eigenvalues -- 0.17922 0.19843 0.21799 0.23479 0.24331 Alpha virt. eigenvalues -- 0.26037 0.28579 0.31285 0.35193 0.35298 Alpha virt. eigenvalues -- 0.40903 0.43456 0.44649 0.47040 0.49043 Alpha virt. eigenvalues -- 0.51582 0.52238 0.54734 0.54877 0.55914 Alpha virt. eigenvalues -- 0.56704 0.57600 0.58491 0.58964 0.59228 Alpha virt. eigenvalues -- 0.60353 0.61562 0.63018 0.67265 0.67683 Alpha virt. eigenvalues -- 0.67959 0.70430 0.74001 0.74165 0.75472 Alpha virt. eigenvalues -- 0.78362 0.81498 0.82183 0.84083 0.86268 Alpha virt. eigenvalues -- 0.87396 0.88723 0.91135 0.93390 0.95250 Alpha virt. eigenvalues -- 0.96692 0.98493 0.99501 1.03459 1.03996 Alpha virt. eigenvalues -- 1.07271 1.11206 1.13625 1.18467 1.24111 Alpha virt. eigenvalues -- 1.25358 1.29868 1.30943 1.33259 1.33656 Alpha virt. eigenvalues -- 1.42346 1.43427 1.44032 1.46012 1.46698 Alpha virt. eigenvalues -- 1.47809 1.50062 1.53594 1.67442 1.67987 Alpha virt. eigenvalues -- 1.70334 1.76579 1.76842 1.78986 1.83125 Alpha virt. eigenvalues -- 1.86536 1.89407 1.94085 1.96957 1.98739 Alpha virt. eigenvalues -- 2.00553 2.02876 2.05974 2.11207 2.12694 Alpha virt. eigenvalues -- 2.13928 2.16008 2.17247 2.24519 2.24649 Alpha virt. eigenvalues -- 2.27374 2.27506 2.29856 2.38640 2.43515 Alpha virt. eigenvalues -- 2.50281 2.57692 2.58505 2.58682 2.63503 Alpha virt. eigenvalues -- 2.66001 2.75984 2.78159 2.82612 2.86824 Alpha virt. eigenvalues -- 2.97435 2.98054 3.15207 3.38734 3.97171 Alpha virt. eigenvalues -- 4.08155 4.10368 4.14292 4.22876 4.31164 Alpha virt. eigenvalues -- 4.35872 4.51614 4.72195 8.66548 74.22451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397145 0.312778 -0.126057 -0.010534 -0.000181 -0.000023 2 C 0.312778 4.548694 0.284182 -0.040963 0.004761 -0.000079 3 C -0.126057 0.284182 5.034609 0.498847 -0.024409 -0.030043 4 C -0.010534 -0.040963 0.498847 5.067387 0.464981 -0.024340 5 C -0.000181 0.004761 -0.024409 0.464981 5.151821 0.530968 6 C -0.000023 -0.000079 -0.030043 -0.024340 0.530968 4.622765 7 C -0.000097 0.007894 -0.032496 -0.050159 -0.018916 0.511703 8 C 0.010931 -0.030008 0.479324 -0.066930 -0.050364 -0.011940 9 H 0.000793 -0.009613 -0.041902 0.005853 0.000703 0.003368 10 H 0.000002 -0.000101 0.003262 0.000121 0.006623 -0.051383 11 Br 0.000000 -0.000011 0.001256 0.020049 -0.156065 0.208780 12 H 0.000008 -0.000084 0.003082 -0.035981 0.362659 -0.049631 13 H 0.008067 -0.011986 -0.036862 0.342481 -0.037128 0.004102 14 O -0.093501 0.583956 -0.091154 0.004324 -0.000053 -0.000021 15 H 0.348966 -0.019539 0.005300 0.000150 0.000002 0.000000 16 H 0.347212 -0.017283 0.002441 0.000404 0.000086 0.000004 17 H 0.347212 -0.017283 0.002441 0.000404 0.000086 0.000004 7 8 9 10 11 12 1 C -0.000097 0.010931 0.000793 0.000002 0.000000 0.000008 2 C 0.007894 -0.030008 -0.009613 -0.000101 -0.000011 -0.000084 3 C -0.032496 0.479324 -0.041902 0.003262 0.001256 0.003082 4 C -0.050159 -0.066930 0.005853 0.000121 0.020049 -0.035981 5 C -0.018916 -0.050364 0.000703 0.006623 -0.156065 0.362659 6 C 0.511703 -0.011940 0.003368 -0.051383 0.208780 -0.049631 7 C 5.193104 0.429503 -0.036189 0.362961 -0.149379 0.007029 8 C 0.429503 5.061796 0.347781 -0.037307 0.016123 0.000084 9 H -0.036189 0.347781 0.548960 -0.004003 -0.000424 0.000018 10 H 0.362961 -0.037307 -0.004003 0.582473 -0.003038 -0.000123 11 Br -0.149379 0.016123 -0.000424 -0.003038 35.127322 -0.006301 12 H 0.007029 0.000084 0.000018 -0.000123 -0.006301 0.583649 13 H 0.000725 0.005778 -0.000171 0.000019 -0.000687 -0.004534 14 O 0.001249 0.000224 0.017880 0.000004 0.000000 0.000000 15 H 0.000002 -0.000139 -0.000019 0.000000 0.000000 0.000000 16 H -0.000006 -0.000359 -0.000022 0.000000 0.000000 -0.000004 17 H -0.000006 -0.000359 -0.000022 0.000000 0.000000 -0.000004 13 14 15 16 17 1 C 0.008067 -0.093501 0.348966 0.347212 0.347212 2 C -0.011986 0.583956 -0.019539 -0.017283 -0.017283 3 C -0.036862 -0.091154 0.005300 0.002441 0.002441 4 C 0.342481 0.004324 0.000150 0.000404 0.000404 5 C -0.037128 -0.000053 0.000002 0.000086 0.000086 6 C 0.004102 -0.000021 0.000000 0.000004 0.000004 7 C 0.000725 0.001249 0.000002 -0.000006 -0.000006 8 C 0.005778 0.000224 -0.000139 -0.000359 -0.000359 9 H -0.000171 0.017880 -0.000019 -0.000022 -0.000022 10 H 0.000019 0.000004 0.000000 0.000000 0.000000 11 Br -0.000687 0.000000 0.000000 0.000000 0.000000 12 H -0.004534 0.000000 0.000000 -0.000004 -0.000004 13 H 0.592426 0.000049 -0.000105 0.001265 0.001265 14 O 0.000049 8.030716 0.006919 0.001467 0.001467 15 H -0.000105 0.006919 0.521128 -0.021442 -0.021442 16 H 0.001265 0.001467 -0.021442 0.548378 -0.029551 17 H 0.001265 0.001467 -0.021442 -0.029551 0.548378 Mulliken charges: 1 1 C -0.542722 2 C 0.404684 3 C 0.068180 4 C -0.176092 5 C -0.235572 6 C 0.285765 7 C -0.226924 8 C -0.154138 9 H 0.167009 10 H 0.140492 11 Br -0.057626 12 H 0.140134 13 H 0.135295 14 O -0.463527 15 H 0.180221 16 H 0.167410 17 H 0.167410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027680 2 C 0.404684 3 C 0.068180 4 C -0.040797 5 C -0.095438 6 C 0.285765 7 C -0.086432 8 C 0.012871 11 Br -0.057626 14 O -0.463527 Electronic spatial extent (au): = 2525.6527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3591 Y= 2.1961 Z= 0.0000 Tot= 3.2231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1046 YY= -75.1660 ZZ= -70.0410 XY= 9.3926 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6659 YY= -4.3955 ZZ= 0.7295 XY= 9.3926 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6424 YYY= 107.8380 ZZZ= 0.0000 XYY= -36.1707 XXY= 34.2247 XXZ= 0.0000 XZZ= -0.3231 YZZ= 23.7314 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -425.1451 YYYY= -2475.3068 ZZZZ= -76.4984 XXXY= 22.6345 XXXZ= 0.0000 YYYX= 134.9836 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -511.7129 XXZZ= -90.1222 YYZZ= -405.5455 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.2278 N-N= 7.414791419974D+02 E-N=-8.509265721772D+03 KE= 2.938512124312D+03 Symmetry A' KE= 2.549142836731D+03 Symmetry A" KE= 3.893692875816D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071456 0.000000000 -0.000105116 2 6 0.001783016 0.000000000 0.000121839 3 6 -0.002717887 0.000000000 -0.002256022 4 6 0.003758967 0.000000000 -0.003471290 5 6 -0.044876368 0.000000000 -0.032084540 6 6 -0.676980253 0.000000000 -0.380039321 7 6 -0.038314722 0.000000000 -0.014738337 8 6 0.001614793 0.000000000 0.004414141 9 1 -0.000482958 0.000000000 -0.000255165 10 1 0.003524388 0.000000000 -0.002042958 11 35 0.754061990 0.000000000 0.430112348 12 1 -0.000047356 0.000000000 0.000717852 13 1 -0.000602000 0.000000000 -0.000723904 14 8 -0.000715486 0.000000000 0.000386303 15 1 0.000021800 0.000000000 -0.000012294 16 1 -0.000049689 0.000011432 -0.000011768 17 1 -0.000049689 -0.000011432 -0.000011768 ------------------------------------------------------------------- Cartesian Forces: Max 0.754061990 RMS 0.163368327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.867988030 RMS 0.098699865 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00476 0.00632 0.00863 0.01665 0.02037 Eigenvalues --- 0.02070 0.02107 0.02111 0.02141 0.02151 Eigenvalues --- 0.02173 0.02181 0.07095 0.07312 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22966 0.24000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30186 0.33159 Eigenvalues --- 0.34049 0.34049 0.34662 0.34949 0.35325 Eigenvalues --- 0.35374 0.35383 0.41401 0.42039 0.44992 Eigenvalues --- 0.45244 0.46248 0.47571 0.93842 1.29686 RFO step: Lambda=-4.41924285D-01 EMin= 4.76469111D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.02839632 RMS(Int)= 0.01053036 Iteration 2 RMS(Cart)= 0.01022532 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00001175 RMS(Int)= 0.00002787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002787 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87594 0.00013 0.00000 0.00010 0.00010 2.87605 R2 2.06228 -0.00001 0.00000 -0.00001 -0.00001 2.06227 R3 2.07247 -0.00001 0.00000 -0.00001 -0.00001 2.07247 R4 2.07247 -0.00001 0.00000 -0.00001 -0.00001 2.07247 R5 2.82074 -0.00110 0.00000 -0.00084 -0.00084 2.81990 R6 2.31211 0.00082 0.00000 0.00035 0.00035 2.31246 R7 2.65577 -0.00364 0.00000 -0.00280 -0.00285 2.65292 R8 2.65361 -0.00188 0.00000 -0.00168 -0.00173 2.65188 R9 2.62560 -0.00048 0.00000 -0.00026 -0.00027 2.62533 R10 2.05150 0.00070 0.00000 0.00052 0.00052 2.05202 R11 2.64631 0.03831 0.00000 0.02552 0.02557 2.67188 R12 2.05072 -0.00037 0.00000 -0.00027 -0.00027 2.05045 R13 2.65003 0.02770 0.00000 0.01859 0.01865 2.66868 R14 2.57417 0.86799 0.00000 0.29318 0.29318 2.86736 R15 2.62259 -0.00085 0.00000 -0.00060 -0.00059 2.62200 R16 2.05757 -0.00212 0.00000 -0.00157 -0.00157 2.05600 R17 2.05057 0.00031 0.00000 0.00023 0.00023 2.05080 A1 1.89499 -0.00001 0.00000 -0.00001 -0.00001 1.89498 A2 1.94075 0.00003 0.00000 0.00003 0.00003 1.94078 A3 1.94075 0.00003 0.00000 0.00003 0.00003 1.94078 A4 1.90688 -0.00003 0.00000 -0.00004 -0.00004 1.90685 A5 1.90688 -0.00003 0.00000 -0.00004 -0.00004 1.90685 A6 1.87318 0.00002 0.00000 0.00003 0.00003 1.87321 A7 2.07458 0.00008 0.00000 0.00006 0.00006 2.07464 A8 2.09891 -0.00006 0.00000 -0.00005 -0.00005 2.09886 A9 2.10969 -0.00001 0.00000 -0.00001 -0.00001 2.10968 A10 2.15145 0.00078 0.00000 0.00136 0.00141 2.15286 A11 2.06540 0.00116 0.00000 0.00168 0.00173 2.06713 A12 2.06633 -0.00194 0.00000 -0.00304 -0.00314 2.06319 A13 2.11485 0.00177 0.00000 0.00083 0.00077 2.11562 A14 2.09754 -0.00154 0.00000 -0.00105 -0.00102 2.09652 A15 2.07079 -0.00024 0.00000 0.00022 0.00025 2.07104 A16 2.08694 0.01841 0.00000 0.01674 0.01679 2.10373 A17 2.12031 -0.00858 0.00000 -0.00776 -0.00778 2.11252 A18 2.07593 -0.00983 0.00000 -0.00898 -0.00900 2.06693 A19 2.09548 -0.04047 0.00000 -0.03351 -0.03340 2.06208 A20 2.04847 0.03861 0.00000 0.03235 0.03230 2.08076 A21 2.13924 0.00186 0.00000 0.00115 0.00110 2.14034 A22 2.09015 0.01786 0.00000 0.01605 0.01611 2.10626 A23 2.09236 -0.01252 0.00000 -0.01152 -0.01155 2.08081 A24 2.10067 -0.00535 0.00000 -0.00452 -0.00455 2.09611 A25 2.11261 0.00437 0.00000 0.00292 0.00288 2.11549 A26 2.06219 -0.00264 0.00000 -0.00191 -0.00189 2.06030 A27 2.10839 -0.00173 0.00000 -0.00101 -0.00099 2.10739 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 -1.04316 -0.00003 0.00000 -0.00003 -0.00003 -1.04319 D4 2.09843 -0.00003 0.00000 -0.00003 -0.00003 2.09840 D5 1.04316 0.00003 0.00000 0.00003 0.00003 1.04319 D6 -2.09843 0.00003 0.00000 0.00003 0.00003 -2.09840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.867988 0.000450 NO RMS Force 0.098700 0.000300 NO Maximum Displacement 0.258591 0.001800 NO RMS Displacement 0.038384 0.001200 NO Predicted change in Energy=-2.032165D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010211 0.000000 -0.006983 2 6 0 -0.009503 0.000000 1.514954 3 6 0 1.297622 0.000000 2.234793 4 6 0 2.539358 0.000000 1.579871 5 6 0 3.730492 0.000000 2.294891 6 6 0 3.719613 0.000000 3.708745 7 6 0 2.469343 0.000000 4.365362 8 6 0 1.287728 0.000000 3.638073 9 1 0 0.326366 0.000000 4.141576 10 1 0 2.440597 0.000000 5.452969 11 35 0 5.038148 0.000000 4.459601 12 1 0 4.688664 0.000000 1.785731 13 1 0 2.583196 0.000000 0.494873 14 8 0 -1.066230 0.000000 2.132018 15 1 0 -1.044832 0.000000 -0.354124 16 1 0 0.504393 0.883448 -0.403790 17 1 0 0.504393 -0.883448 -0.403790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521938 0.000000 3 C 2.595378 1.492228 0.000000 4 C 3.003067 2.549687 1.403863 0.000000 5 C 4.392207 3.820453 2.433612 1.389264 0.000000 6 C 5.264810 4.326548 2.835238 2.434154 1.413896 7 C 5.026489 3.777499 2.431513 2.786370 2.424324 8 C 3.869248 2.488060 1.403315 2.408894 2.787693 9 H 4.162191 2.648009 2.139898 3.385213 3.872767 10 H 5.984776 4.637990 3.415121 3.874357 3.411347 11 Br 6.740645 5.843776 4.352161 3.812715 2.529018 12 H 5.029239 4.705963 3.420646 2.159142 1.085051 13 H 2.641518 2.786154 2.163335 1.085883 2.134561 14 O 2.385478 1.223699 2.366085 3.647619 4.799486 15 H 1.091306 2.136670 3.491358 4.072684 5.460861 16 H 1.096701 2.173971 2.893409 2.975983 4.297799 17 H 1.096701 2.173971 2.893409 2.975983 4.297799 6 7 8 9 10 6 C 0.000000 7 C 1.412204 0.000000 8 C 2.432911 1.387502 0.000000 9 H 3.420741 2.154630 1.085234 0.000000 10 H 2.162915 1.087987 2.150105 2.487916 0.000000 11 Br 1.517339 2.570533 3.839343 4.722502 2.781016 12 H 2.153379 3.402922 3.872665 4.957787 4.301446 13 H 3.408873 3.872163 3.399697 4.288557 4.960146 14 O 5.038884 4.181877 2.794516 2.444922 4.829756 15 H 6.261536 5.884129 4.623686 4.700160 6.772780 16 H 5.294437 5.233194 4.210790 4.633846 6.231452 17 H 5.294437 5.233194 4.210790 4.633846 6.231452 11 12 13 14 15 11 Br 0.000000 12 H 2.696612 0.000000 13 H 4.663245 2.469678 0.000000 14 O 6.533074 5.765302 3.999819 0.000000 15 H 7.757228 6.119800 3.726041 2.486234 0.000000 16 H 6.707308 4.804436 2.430946 3.110894 1.784110 17 H 6.707308 4.804436 2.430946 3.110894 1.784110 16 17 16 H 0.000000 17 H 1.766896 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.050781 -3.978860 0.000000 2 6 0 0.219725 -3.140942 0.000000 3 6 0 0.101685 -1.653390 0.000000 4 6 0 -1.128376 -0.976796 0.000000 5 6 0 -1.186626 0.411246 0.000000 6 6 0 0.000000 1.180024 0.000000 7 6 0 1.236172 0.497236 0.000000 8 6 0 1.278940 -0.889607 0.000000 9 1 0 2.228305 -1.415381 0.000000 10 1 0 2.160196 1.071602 0.000000 11 35 0 -0.098417 2.694168 0.000000 12 1 0 -2.138960 0.931244 0.000000 13 1 0 -2.058524 -1.537124 0.000000 14 8 0 1.316387 -3.683872 0.000000 15 1 0 -0.771442 -5.033809 0.000000 16 1 0 -1.665256 -3.767451 0.883448 17 1 0 -1.665256 -3.767451 -0.883448 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6801109 0.4107653 0.3703724 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 720.3427098458 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 6.10D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/115859/Gau-18504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002715 Ang= 0.31 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") 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") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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) = -2955.89979819 A.U. after 15 cycles NFock= 15 Conv=0.94D-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 0.000067423 0.000000000 0.000149780 2 6 -0.001277020 0.000000000 -0.001014498 3 6 0.000421183 0.000000000 0.000400178 4 6 0.001776671 0.000000000 -0.002549038 5 6 -0.019727682 0.000000000 -0.005196846 6 6 -0.304970991 0.000000000 -0.181057519 7 6 -0.011938576 0.000000000 -0.007722083 8 6 0.000649779 0.000000000 0.002222795 9 1 -0.000039061 0.000000000 0.000144767 10 1 0.001699136 0.000000000 -0.001195864 11 35 0.332209222 0.000000000 0.196367751 12 1 0.000111325 0.000000000 -0.000454602 13 1 0.000052731 0.000000000 -0.000222569 14 8 0.000941135 0.000000000 0.000023445 15 1 0.000049345 0.000000000 0.000023267 16 1 -0.000012310 0.000013998 0.000040517 17 1 -0.000012310 -0.000013998 0.000040517 ------------------------------------------------------------------- Cartesian Forces: Max 0.332209222 RMS 0.073478593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.385855737 RMS 0.043814906 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-01 DEPred=-2.03D-01 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03642252 RMS(Int)= 0.04364693 Iteration 2 RMS(Cart)= 0.02201362 RMS(Int)= 0.02099910 Iteration 3 RMS(Cart)= 0.02036496 RMS(Int)= 0.00016654 Iteration 4 RMS(Cart)= 0.00000668 RMS(Int)= 0.00016652 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016652 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87605 -0.00026 0.00020 0.00000 0.00020 2.87625 R2 2.06227 -0.00005 -0.00002 0.00000 -0.00002 2.06225 R3 2.07247 -0.00001 -0.00002 0.00000 -0.00002 2.07245 R4 2.07247 -0.00001 -0.00002 0.00000 -0.00002 2.07245 R5 2.81990 0.00057 -0.00167 0.00000 -0.00167 2.81823 R6 2.31246 -0.00080 0.00069 0.00000 0.00069 2.31315 R7 2.65292 -0.00188 -0.00571 0.00000 -0.00603 2.64689 R8 2.65188 -0.00092 -0.00346 0.00000 -0.00374 2.64814 R9 2.62533 -0.00076 -0.00054 0.00000 -0.00058 2.62475 R10 2.05202 0.00023 0.00103 0.00000 0.00103 2.05306 R11 2.67188 0.00954 0.05113 0.00000 0.05141 2.72328 R12 2.05045 0.00031 -0.00055 0.00000 -0.00055 2.04990 R13 2.66868 0.00705 0.03729 0.00000 0.03761 2.70629 R14 2.86736 0.38586 0.58637 0.00000 0.58637 3.45372 R15 2.62200 -0.00113 -0.00118 0.00000 -0.00114 2.62085 R16 2.05600 -0.00124 -0.00314 0.00000 -0.00314 2.05285 R17 2.05080 0.00010 0.00045 0.00000 0.00045 2.05125 A1 1.89498 0.00000 -0.00002 0.00000 -0.00002 1.89496 A2 1.94078 -0.00005 0.00005 0.00000 0.00005 1.94083 A3 1.94078 -0.00005 0.00005 0.00000 0.00005 1.94083 A4 1.90685 0.00002 -0.00007 0.00000 -0.00007 1.90678 A5 1.90685 0.00002 -0.00007 0.00000 -0.00007 1.90678 A6 1.87321 0.00006 0.00005 0.00000 0.00005 1.87326 A7 2.07464 0.00021 0.00013 0.00000 0.00013 2.07477 A8 2.09886 0.00047 -0.00011 0.00000 -0.00011 2.09875 A9 2.10968 -0.00068 -0.00002 0.00000 -0.00002 2.10966 A10 2.15286 0.00040 0.00282 0.00000 0.00313 2.15600 A11 2.06713 0.00093 0.00346 0.00000 0.00378 2.07091 A12 2.06319 -0.00133 -0.00628 0.00000 -0.00691 2.05628 A13 2.11562 -0.00041 0.00153 0.00000 0.00117 2.11679 A14 2.09652 0.00025 -0.00204 0.00000 -0.00185 2.09467 A15 2.07104 0.00016 0.00050 0.00000 0.00068 2.07173 A16 2.10373 0.00837 0.03357 0.00000 0.03382 2.13755 A17 2.11252 -0.00454 -0.01557 0.00000 -0.01569 2.09683 A18 2.06693 -0.00382 -0.01801 0.00000 -0.01813 2.04880 A19 2.06208 -0.01511 -0.06680 0.00000 -0.06615 1.99593 A20 2.08076 0.01650 0.06460 0.00000 0.06427 2.14504 A21 2.14034 -0.00139 0.00220 0.00000 0.00188 2.14222 A22 2.10626 0.00762 0.03222 0.00000 0.03257 2.13884 A23 2.08081 -0.00553 -0.02311 0.00000 -0.02329 2.05752 A24 2.09611 -0.00209 -0.00911 0.00000 -0.00929 2.08683 A25 2.11549 0.00087 0.00576 0.00000 0.00550 2.12099 A26 2.06030 -0.00032 -0.00377 0.00000 -0.00364 2.05666 A27 2.10739 -0.00055 -0.00199 0.00000 -0.00186 2.10553 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 -1.04319 -0.00001 -0.00007 0.00000 -0.00007 -1.04326 D4 2.09840 -0.00001 -0.00007 0.00000 -0.00007 2.09833 D5 1.04319 0.00001 0.00007 0.00000 0.00007 1.04326 D6 -2.09840 0.00001 0.00007 0.00000 0.00007 -2.09833 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.385856 0.000450 NO RMS Force 0.043815 0.000300 NO Maximum Displacement 0.504508 0.001800 NO RMS Displacement 0.076992 0.001200 NO Predicted change in Energy=-5.924183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031373 0.000000 -0.021031 2 6 0 -0.028533 0.000000 1.501012 3 6 0 1.278732 0.000000 2.218760 4 6 0 2.518861 0.000000 1.567633 5 6 0 3.709238 0.000000 2.283321 6 6 0 3.745885 0.000000 3.723954 7 6 0 2.456701 0.000000 4.347595 8 6 0 1.275930 0.000000 3.620091 9 1 0 0.315064 0.000000 4.125058 10 1 0 2.417423 0.000000 5.433209 11 35 0 5.305122 0.000000 4.677379 12 1 0 4.659412 0.000000 1.759989 13 1 0 2.562731 0.000000 0.482089 14 8 0 -1.084778 0.000000 2.119626 15 1 0 -1.066477 0.000000 -0.366696 16 1 0 0.482599 0.883457 -0.418610 17 1 0 0.482599 -0.883457 -0.418610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522046 0.000000 3 C 2.594811 1.491343 0.000000 4 C 3.004589 2.548266 1.400674 0.000000 5 C 4.393428 3.818762 2.431364 1.388958 0.000000 6 C 5.319079 4.380377 2.890061 2.480989 1.441099 7 C 5.027466 3.778813 2.433013 2.780657 2.414555 8 C 3.868697 2.488397 1.401334 2.399471 2.776318 9 H 4.160538 2.646446 2.136030 3.375965 3.861659 10 H 5.978741 4.630861 3.410176 3.866906 3.404494 11 Br 7.110080 6.207832 4.717692 4.175376 2.877214 12 H 5.017519 4.695092 3.411666 2.149175 1.084761 13 H 2.642444 2.784395 2.159787 1.086431 2.135162 14 O 2.385807 1.224066 2.365588 3.645671 4.796810 15 H 1.091294 2.136740 3.490643 4.073853 5.461689 16 H 1.096691 2.174097 2.893103 2.978594 4.300248 17 H 1.096691 2.174097 2.893103 2.978594 4.300248 6 7 8 9 10 6 C 0.000000 7 C 1.432105 0.000000 8 C 2.472138 1.386897 0.000000 9 H 3.454189 2.153168 1.085475 0.000000 10 H 2.164801 1.086324 2.142523 2.476121 0.000000 11 Br 1.827632 2.867448 4.165602 5.020531 2.984976 12 H 2.166030 3.398182 3.861078 4.946403 4.303377 13 H 3.451020 3.866961 3.391595 4.280564 4.953252 14 O 5.090106 4.184008 2.797202 2.445673 4.821332 15 H 6.316031 5.885348 4.623996 4.699415 6.765830 16 H 5.346996 5.233956 4.209629 4.631790 6.226381 17 H 5.346996 5.233956 4.209629 4.631790 6.226381 11 12 13 14 15 11 Br 0.000000 12 H 2.987993 0.000000 13 H 5.012102 2.455422 0.000000 14 O 6.882799 5.755437 3.998231 0.000000 15 H 8.126497 6.108076 3.727142 2.486389 0.000000 16 H 7.071515 4.792969 2.432839 3.111239 1.784048 17 H 7.071515 4.792969 2.432839 3.111239 1.784048 16 17 16 H 0.000000 17 H 1.766913 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.110170 -4.102151 0.000000 2 6 0 0.169009 -3.277332 0.000000 3 6 0 0.066579 -1.789511 0.000000 4 6 0 -1.151405 -1.097845 0.000000 5 6 0 -1.192409 0.290508 0.000000 6 6 0 0.000000 1.099783 0.000000 7 6 0 1.221364 0.351989 0.000000 8 6 0 1.247234 -1.034666 0.000000 9 1 0 2.191334 -1.570324 0.000000 10 1 0 2.156070 0.905545 0.000000 11 35 0 -0.040272 2.926971 0.000000 12 1 0 -2.146184 0.807245 0.000000 13 1 0 -2.088534 -1.647500 0.000000 14 8 0 1.260275 -3.831838 0.000000 15 1 0 -0.841713 -5.159910 0.000000 16 1 0 -1.722432 -3.884502 0.883457 17 1 0 -1.722432 -3.884502 -0.883457 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6989625 0.3656382 0.3334373 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 685.3691337770 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 6.59D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/115859/Gau-18504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.000000 0.008942 Ang= 1.02 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") 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") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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) = -2955.99372766 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0066 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 0.000138536 0.000000000 0.000579151 2 6 -0.005498775 0.000000000 -0.002541523 3 6 0.003402599 0.000000000 0.003788899 4 6 -0.000407710 0.000000000 0.000016817 5 6 0.018249370 0.000000000 0.027443950 6 6 -0.066715183 0.000000000 -0.046205465 7 6 0.025762631 0.000000000 0.007004719 8 6 0.000016496 0.000000000 -0.001543672 9 1 0.000768247 0.000000000 0.001047077 10 1 -0.000915438 0.000000000 0.000487935 11 35 0.019986125 0.000000000 0.011744489 12 1 0.000299294 0.000000000 -0.002338093 13 1 0.001445128 0.000000000 0.000634296 14 8 0.003303659 0.000000000 -0.000366501 15 1 0.000103011 0.000000000 0.000080037 16 1 0.000031004 0.000048115 0.000083942 17 1 0.000031004 -0.000048115 0.000083942 ------------------------------------------------------------------- Cartesian Forces: Max 0.066715183 RMS 0.013291349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029244019 RMS 0.006169255 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00632 0.00863 0.01660 0.02036 Eigenvalues --- 0.02070 0.02107 0.02115 0.02143 0.02152 Eigenvalues --- 0.02174 0.02182 0.07094 0.07312 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.22000 0.23057 0.24308 0.24999 Eigenvalues --- 0.25000 0.25000 0.25099 0.30186 0.33158 Eigenvalues --- 0.34049 0.34049 0.34662 0.34950 0.35325 Eigenvalues --- 0.35373 0.35383 0.41737 0.41922 0.45001 Eigenvalues --- 0.45341 0.46299 0.47565 0.62000 0.93847 RFO step: Lambda=-7.96086069D-03 EMin= 4.76469111D-03 Quartic linear search produced a step of 0.10055. Iteration 1 RMS(Cart)= 0.01505359 RMS(Int)= 0.00042416 Iteration 2 RMS(Cart)= 0.00060578 RMS(Int)= 0.00016211 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016211 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87625 -0.00083 0.00002 -0.00283 -0.00281 2.87344 R2 2.06225 -0.00012 0.00000 -0.00037 -0.00037 2.06188 R3 2.07245 0.00002 0.00000 0.00007 0.00007 2.07251 R4 2.07245 0.00002 0.00000 0.00007 0.00007 2.07251 R5 2.81823 0.00266 -0.00017 0.00820 0.00803 2.82626 R6 2.31315 -0.00304 0.00007 -0.00339 -0.00332 2.30983 R7 2.64689 0.00228 -0.00061 0.00730 0.00639 2.65328 R8 2.64814 0.00132 -0.00038 0.00528 0.00462 2.65275 R9 2.62475 -0.00193 -0.00006 -0.00455 -0.00463 2.62012 R10 2.05306 -0.00058 0.00010 -0.00166 -0.00156 2.05150 R11 2.72328 -0.02924 0.00517 -0.06741 -0.06196 2.66132 R12 2.04990 0.00139 -0.00006 0.00406 0.00401 2.05391 R13 2.70629 -0.02285 0.00378 -0.05352 -0.04943 2.65686 R14 3.45372 0.02318 0.05896 0.03070 0.08966 3.54339 R15 2.62085 -0.00185 -0.00012 -0.00384 -0.00393 2.61692 R16 2.05285 0.00052 -0.00032 0.00148 0.00116 2.05402 R17 2.05125 -0.00019 0.00005 -0.00055 -0.00050 2.05075 A1 1.89496 -0.00001 0.00000 -0.00005 -0.00006 1.89491 A2 1.94083 -0.00011 0.00001 -0.00073 -0.00073 1.94010 A3 1.94083 -0.00011 0.00001 -0.00073 -0.00073 1.94010 A4 1.90678 0.00007 -0.00001 0.00050 0.00050 1.90727 A5 1.90678 0.00007 -0.00001 0.00050 0.00050 1.90727 A6 1.87326 0.00010 0.00001 0.00056 0.00056 1.87382 A7 2.07477 0.00040 0.00001 0.00163 0.00164 2.07642 A8 2.09875 0.00137 -0.00001 0.00563 0.00562 2.10437 A9 2.10966 -0.00176 0.00000 -0.00727 -0.00727 2.10240 A10 2.15600 -0.00036 0.00032 -0.00620 -0.00558 2.15042 A11 2.07091 0.00003 0.00038 -0.00460 -0.00391 2.06700 A12 2.05628 0.00033 -0.00070 0.01080 0.00949 2.06577 A13 2.11679 -0.00245 0.00012 -0.00539 -0.00561 2.11117 A14 2.09467 0.00273 -0.00019 0.01220 0.01219 2.10686 A15 2.07173 -0.00028 0.00007 -0.00681 -0.00657 2.06515 A16 2.13755 -0.00822 0.00340 -0.03937 -0.03571 2.10184 A17 2.09683 0.00216 -0.00158 0.00745 0.00574 2.10257 A18 2.04880 0.00606 -0.00182 0.03193 0.02998 2.07878 A19 1.99593 0.02243 -0.00665 0.08217 0.07614 2.07206 A20 2.14504 -0.01192 0.00646 -0.04159 -0.03543 2.10961 A21 2.14222 -0.01051 0.00019 -0.04058 -0.04070 2.10152 A22 2.13884 -0.00876 0.00328 -0.04043 -0.03681 2.10203 A23 2.05752 0.00530 -0.00234 0.02535 0.02284 2.08036 A24 2.08683 0.00346 -0.00093 0.01508 0.01397 2.10080 A25 2.12099 -0.00333 0.00055 -0.00778 -0.00749 2.11350 A26 2.05666 0.00298 -0.00037 0.01222 0.01198 2.06864 A27 2.10553 0.00035 -0.00019 -0.00443 -0.00449 2.10105 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 -1.04326 0.00001 -0.00001 0.00014 0.00013 -1.04313 D4 2.09833 0.00001 -0.00001 0.00014 0.00013 2.09846 D5 1.04326 -0.00001 0.00001 -0.00014 -0.00013 1.04313 D6 -2.09833 -0.00001 0.00001 -0.00014 -0.00013 -2.09846 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.029244 0.000450 NO RMS Force 0.006169 0.000300 NO Maximum Displacement 0.096891 0.001800 NO RMS Displacement 0.015045 0.001200 NO Predicted change in Energy=-3.772127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029034 0.000000 -0.019629 2 6 0 -0.026103 0.000000 1.500927 3 6 0 1.283746 0.000000 2.222793 4 6 0 2.524249 0.000000 1.565134 5 6 0 3.711367 0.000000 2.281478 6 6 0 3.694613 0.000000 3.689690 7 6 0 2.453682 0.000000 4.350583 8 6 0 1.273232 0.000000 3.626531 9 1 0 0.315897 0.000000 4.137596 10 1 0 2.431734 0.000000 5.437302 11 35 0 5.292470 0.000000 4.670900 12 1 0 4.667229 0.000000 1.764138 13 1 0 2.576968 0.000000 0.480808 14 8 0 -1.077303 0.000000 2.124641 15 1 0 -1.063993 0.000000 -0.365109 16 1 0 0.485191 0.883669 -0.416507 17 1 0 0.485191 -0.883669 -0.416507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520558 0.000000 3 C 2.598432 1.495591 0.000000 4 C 3.005117 2.551160 1.404053 0.000000 5 C 4.391548 3.818107 2.428331 1.386506 0.000000 6 C 5.255911 4.316759 2.822068 2.425591 1.408312 7 C 5.026194 3.777548 2.428218 2.786343 2.421357 8 C 3.871741 2.491277 1.403777 2.411307 2.784542 9 H 4.171510 2.658757 2.145507 3.390336 3.869676 10 H 5.986106 4.640690 3.413348 3.873273 3.405391 11 Br 7.093622 6.191603 4.697137 4.160388 2.865175 12 H 5.023615 4.700706 3.414428 2.152200 1.086881 13 H 2.653617 2.795822 2.169547 1.085607 2.128209 14 O 2.386788 1.222310 2.363088 3.644753 4.791238 15 H 1.091098 2.135253 3.494154 4.074472 5.459715 16 H 1.096727 2.172290 2.895594 2.977504 4.297465 17 H 1.096727 2.172290 2.895594 2.977504 4.297465 6 7 8 9 10 6 C 0.000000 7 C 1.405948 0.000000 8 C 2.422205 1.384815 0.000000 9 H 3.408275 2.148368 1.085208 0.000000 10 H 2.156156 1.086940 2.149655 2.483143 0.000000 11 Br 1.875079 2.856803 4.152708 5.005067 2.961619 12 H 2.157251 3.404334 3.871398 4.956550 4.299950 13 H 3.397949 3.871739 3.405187 4.299365 4.958621 14 O 5.022008 4.174048 2.789389 2.448060 4.825667 15 H 6.251858 5.883179 4.625561 4.709400 6.774074 16 H 5.286030 5.232683 4.212841 4.642131 6.231932 17 H 5.286030 5.232683 4.212841 4.642131 6.231932 11 12 13 14 15 11 Br 0.000000 12 H 2.973246 0.000000 13 H 4.993078 2.452779 0.000000 14 O 6.859843 5.755832 4.006979 0.000000 15 H 8.109625 6.113967 3.737937 2.489786 0.000000 16 H 7.054964 4.798492 2.441634 3.111220 1.784232 17 H 7.054964 4.798492 2.441634 3.111220 1.784232 16 17 16 H 0.000000 17 H 1.767339 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.117437 -4.090997 0.000000 2 6 0 0.161771 -3.268973 0.000000 3 6 0 0.063825 -1.776592 0.000000 4 6 0 -1.158743 -1.086163 0.000000 5 6 0 -1.195191 0.299863 0.000000 6 6 0 0.000000 1.044754 0.000000 7 6 0 1.225522 0.355707 0.000000 8 6 0 1.251884 -1.028857 0.000000 9 1 0 2.198349 -1.559781 0.000000 10 1 0 2.152712 0.922943 0.000000 11 35 0 -0.034729 2.919511 0.000000 12 1 0 -2.146148 0.826164 0.000000 13 1 0 -2.100503 -1.626191 0.000000 14 8 0 1.253715 -3.818246 0.000000 15 1 0 -0.850616 -5.148967 0.000000 16 1 0 -1.728893 -3.871767 0.883669 17 1 0 -1.728893 -3.871767 -0.883669 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6824312 0.3681800 0.3354136 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 685.8640102975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 6.25D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/115859/Gau-18504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000857 Ang= 0.10 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") 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") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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) = -2955.99953876 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0066 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 0.000095471 0.000000000 0.000328325 2 6 -0.002020403 0.000000000 -0.000667868 3 6 0.002658310 0.000000000 0.001062511 4 6 -0.004738728 0.000000000 -0.001298644 5 6 0.012074769 0.000000000 0.010623344 6 6 -0.022395546 0.000000000 -0.015887570 7 6 0.010682003 0.000000000 0.006313721 8 6 -0.002654675 0.000000000 -0.002800495 9 1 -0.000106311 0.000000000 -0.000454400 10 1 -0.000363683 0.000000000 -0.000887425 11 35 0.007739718 0.000000000 0.004078269 12 1 -0.001102976 0.000000000 -0.000077003 13 1 -0.000512533 0.000000000 -0.000013311 14 8 0.000659769 0.000000000 -0.000390281 15 1 -0.000021834 0.000000000 -0.000054348 16 1 0.000003325 -0.000019573 0.000062586 17 1 0.000003325 0.000019573 0.000062586 ------------------------------------------------------------------- Cartesian Forces: Max 0.022395546 RMS 0.005045343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009163417 RMS 0.002143525 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.81D-03 DEPred=-3.77D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 8.4853D-01 5.0360D-01 Trust test= 1.54D+00 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00631 0.00863 0.01665 0.02037 Eigenvalues --- 0.02070 0.02106 0.02112 0.02142 0.02150 Eigenvalues --- 0.02173 0.02181 0.07102 0.07315 0.15789 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16134 0.18245 0.22001 0.23321 0.24998 Eigenvalues --- 0.25000 0.25030 0.25061 0.30176 0.32863 Eigenvalues --- 0.34049 0.34049 0.34554 0.34662 0.35071 Eigenvalues --- 0.35329 0.35385 0.35473 0.41973 0.43560 Eigenvalues --- 0.45074 0.46277 0.48594 0.59800 0.93871 RFO step: Lambda=-3.34664278D-04 EMin= 4.76469111D-03 Quartic linear search produced a step of 0.48837. Iteration 1 RMS(Cart)= 0.00802100 RMS(Int)= 0.00016739 Iteration 2 RMS(Cart)= 0.00017990 RMS(Int)= 0.00011988 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011988 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87344 -0.00040 -0.00137 -0.00076 -0.00213 2.87130 R2 2.06188 0.00004 -0.00018 0.00032 0.00014 2.06201 R3 2.07251 -0.00004 0.00003 -0.00019 -0.00016 2.07236 R4 2.07251 -0.00004 0.00003 -0.00019 -0.00016 2.07236 R5 2.82626 0.00144 0.00392 0.00292 0.00684 2.83310 R6 2.30983 -0.00077 -0.00162 0.00021 -0.00141 2.30842 R7 2.65328 -0.00081 0.00312 -0.00500 -0.00211 2.65116 R8 2.65275 -0.00039 0.00226 -0.00266 -0.00061 2.65214 R9 2.62012 0.00438 -0.00226 0.01553 0.01325 2.63336 R10 2.05150 -0.00001 -0.00076 0.00067 -0.00009 2.05141 R11 2.66132 -0.00916 -0.03026 -0.00134 -0.03138 2.62994 R12 2.05391 -0.00093 0.00196 -0.00565 -0.00369 2.05022 R13 2.65686 -0.00587 -0.02414 0.00316 -0.02074 2.63611 R14 3.54339 0.00873 0.04379 0.00674 0.05052 3.59391 R15 2.61692 0.00346 -0.00192 0.01246 0.01056 2.62749 R16 2.05402 -0.00088 0.00057 -0.00441 -0.00384 2.05018 R17 2.05075 -0.00012 -0.00025 -0.00026 -0.00051 2.05024 A1 1.89491 0.00010 -0.00003 0.00115 0.00112 1.89603 A2 1.94010 -0.00008 -0.00036 -0.00053 -0.00089 1.93922 A3 1.94010 -0.00008 -0.00036 -0.00053 -0.00089 1.93922 A4 1.90727 0.00001 0.00024 0.00005 0.00029 1.90756 A5 1.90727 0.00001 0.00024 0.00005 0.00029 1.90756 A6 1.87382 0.00004 0.00028 -0.00019 0.00009 1.87391 A7 2.07642 -0.00030 0.00080 -0.00245 -0.00165 2.07477 A8 2.10437 0.00015 0.00275 -0.00151 0.00124 2.10561 A9 2.10240 0.00015 -0.00355 0.00396 0.00041 2.10281 A10 2.15042 -0.00039 -0.00272 -0.00169 -0.00419 2.14623 A11 2.06700 -0.00007 -0.00191 -0.00047 -0.00215 2.06485 A12 2.06577 0.00046 0.00463 0.00216 0.00634 2.07211 A13 2.11117 -0.00055 -0.00274 0.00130 -0.00170 2.10947 A14 2.10686 -0.00025 0.00595 -0.00964 -0.00356 2.10330 A15 2.06515 0.00080 -0.00321 0.00834 0.00526 2.07042 A16 2.10184 -0.00327 -0.01744 -0.00526 -0.02251 2.07933 A17 2.10257 0.00103 0.00280 0.00231 0.00502 2.10759 A18 2.07878 0.00224 0.01464 0.00295 0.01749 2.09627 A19 2.07206 0.00762 0.03718 0.00594 0.04357 2.11563 A20 2.10961 -0.00483 -0.01730 -0.00755 -0.02508 2.08453 A21 2.10152 -0.00279 -0.01988 0.00161 -0.01849 2.08302 A22 2.10203 -0.00349 -0.01797 -0.00571 -0.02342 2.07861 A23 2.08036 0.00214 0.01115 0.00394 0.01496 2.09532 A24 2.10080 0.00135 0.00682 0.00177 0.00846 2.10926 A25 2.11350 -0.00077 -0.00366 0.00156 -0.00228 2.11122 A26 2.06864 -0.00008 0.00585 -0.00867 -0.00272 2.06592 A27 2.10105 0.00085 -0.00219 0.00710 0.00500 2.10605 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 -1.04313 0.00003 0.00006 0.00047 0.00053 -1.04260 D4 2.09846 0.00003 0.00006 0.00047 0.00053 2.09899 D5 1.04313 -0.00003 -0.00006 -0.00047 -0.00053 1.04260 D6 -2.09846 -0.00003 -0.00006 -0.00047 -0.00053 -2.09899 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.009163 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.044209 0.001800 NO RMS Displacement 0.008013 0.001200 NO Predicted change in Energy=-8.599080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026005 0.000000 -0.018367 2 6 0 -0.027004 0.000000 1.501062 3 6 0 1.285335 0.000000 2.225909 4 6 0 2.522707 0.000000 1.564746 5 6 0 3.716940 0.000000 2.282862 6 6 0 3.671218 0.000000 3.673816 7 6 0 2.455114 0.000000 4.357216 8 6 0 1.270487 0.000000 3.629283 9 1 0 0.310436 0.000000 4.134650 10 1 0 2.441508 0.000000 5.442038 11 35 0 5.295942 0.000000 4.662336 12 1 0 4.672868 0.000000 1.769765 13 1 0 2.568034 0.000000 0.480134 14 8 0 -1.078404 0.000000 2.122977 15 1 0 -1.059744 0.000000 -0.367707 16 1 0 0.489852 0.883631 -0.412976 17 1 0 0.489852 -0.883631 -0.412976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519429 0.000000 3 C 2.599305 1.499212 0.000000 4 C 3.000363 2.550506 1.402935 0.000000 5 C 4.393779 3.824700 2.432272 1.393515 0.000000 6 C 5.225101 4.289256 2.790856 2.401511 1.391705 7 C 5.030078 3.783983 2.431225 2.793288 2.427993 8 C 3.871207 2.492551 1.403453 2.414616 2.792486 9 H 4.166622 2.655118 2.143296 3.390951 3.877291 10 H 5.992048 4.650252 3.417634 3.878142 3.406922 11 Br 7.087461 6.190914 4.692670 4.157631 2.855721 12 H 5.027606 4.707547 3.418106 2.159913 1.084927 13 H 2.641504 2.788641 2.166345 1.085559 2.137712 14 O 2.385979 1.221564 2.365979 3.644121 4.798008 15 H 1.091171 2.135145 3.496603 4.070421 5.462803 16 H 1.096645 2.170596 2.894358 2.970637 4.296794 17 H 1.096645 2.170596 2.894358 2.970637 4.296794 6 7 8 9 10 6 C 0.000000 7 C 1.394971 0.000000 8 C 2.401144 1.390405 0.000000 9 H 3.392230 2.156195 1.084939 0.000000 10 H 2.153786 1.084907 2.158094 2.500146 0.000000 11 Br 1.901815 2.857167 4.155898 5.013354 2.959008 12 H 2.151444 3.407834 3.877371 4.962206 4.297040 13 H 3.378849 3.878726 3.405990 4.295607 4.963517 14 O 4.996400 4.180619 2.790385 2.444526 4.837969 15 H 6.222211 5.888898 4.626652 4.706231 6.783207 16 H 5.253929 5.234290 4.210707 4.636151 6.234657 17 H 5.253929 5.234290 4.210707 4.636151 6.234657 11 12 13 14 15 11 Br 0.000000 12 H 2.958917 0.000000 13 H 4.993225 2.468496 0.000000 14 O 6.861533 5.762108 3.999430 0.000000 15 H 8.105311 6.118138 3.725534 2.490753 0.000000 16 H 7.045431 4.800289 2.428433 3.109869 1.784405 17 H 7.045431 4.800289 2.428433 3.109869 1.784405 16 17 16 H 0.000000 17 H 1.767262 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.107096 -4.088501 0.000000 2 6 0 0.171653 -3.267852 0.000000 3 6 0 0.071901 -1.771962 0.000000 4 6 0 -1.153291 -1.088493 0.000000 5 6 0 -1.194850 0.304401 0.000000 6 6 0 0.000000 1.017967 0.000000 7 6 0 1.232401 0.364412 0.000000 8 6 0 1.260508 -1.025709 0.000000 9 1 0 2.204702 -1.560116 0.000000 10 1 0 2.152356 0.939482 0.000000 11 35 0 -0.046832 2.919205 0.000000 12 1 0 -2.143319 0.831160 0.000000 13 1 0 -2.090220 -1.636765 0.000000 14 8 0 1.263281 -3.816093 0.000000 15 1 0 -0.842078 -5.147000 0.000000 16 1 0 -1.717961 -3.867887 0.883631 17 1 0 -1.717961 -3.867887 -0.883631 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6752562 0.3685403 0.3356528 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 685.5594928220 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 6.21D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/115859/Gau-18504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001573 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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) = -2956.00042691 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0066 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 0.000016235 0.000000000 -0.000060311 2 6 -0.000414344 0.000000000 0.000038274 3 6 0.000999888 0.000000000 0.000038357 4 6 -0.000625991 0.000000000 -0.000431928 5 6 0.000895331 0.000000000 -0.002064869 6 6 -0.001171613 0.000000000 0.000234436 7 6 -0.001461500 0.000000000 0.000984526 8 6 0.000004284 0.000000000 0.000358574 9 1 -0.000166524 0.000000000 -0.000053279 10 1 -0.000115962 0.000000000 -0.000152374 11 35 0.002125843 0.000000000 0.001155631 12 1 -0.000279299 0.000000000 -0.000022772 13 1 -0.000029060 0.000000000 0.000030168 14 8 0.000248490 0.000000000 0.000035059 15 1 0.000024413 0.000000000 -0.000007448 16 1 -0.000025095 0.000007483 -0.000041021 17 1 -0.000025095 -0.000007483 -0.000041021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125843 RMS 0.000586684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416823 RMS 0.000445005 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -8.88D-04 DEPred=-8.60D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 8.4853D-01 2.8531D-01 Trust test= 1.03D+00 RLast= 9.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00631 0.00863 0.01668 0.02037 Eigenvalues --- 0.02070 0.02106 0.02110 0.02141 0.02150 Eigenvalues --- 0.02172 0.02181 0.07113 0.07311 0.15098 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16138 0.17057 0.22006 0.23291 0.24998 Eigenvalues --- 0.25006 0.25008 0.25065 0.30186 0.32930 Eigenvalues --- 0.34049 0.34049 0.34661 0.34909 0.35299 Eigenvalues --- 0.35370 0.35387 0.35887 0.42055 0.43568 Eigenvalues --- 0.45103 0.46251 0.48781 0.62719 0.93863 RFO step: Lambda=-3.46858295D-05 EMin= 4.76469111D-03 Quartic linear search produced a step of 0.03141. Iteration 1 RMS(Cart)= 0.00200908 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 ClnCor: largest displacement from symmetrization is 6.52D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87130 0.00015 -0.00007 0.00047 0.00040 2.87171 R2 2.06201 -0.00002 0.00000 -0.00007 -0.00007 2.06195 R3 2.07236 0.00001 0.00000 0.00003 0.00002 2.07238 R4 2.07236 0.00001 0.00000 0.00003 0.00002 2.07238 R5 2.83310 0.00019 0.00021 0.00069 0.00091 2.83401 R6 2.30842 -0.00020 -0.00004 -0.00027 -0.00031 2.30811 R7 2.65116 -0.00021 -0.00007 -0.00048 -0.00055 2.65062 R8 2.65214 0.00031 -0.00002 0.00061 0.00059 2.65273 R9 2.63336 0.00030 0.00042 0.00046 0.00088 2.63424 R10 2.05141 -0.00003 0.00000 -0.00013 -0.00013 2.05128 R11 2.62994 0.00223 -0.00099 0.00426 0.00327 2.63321 R12 2.05022 -0.00024 -0.00012 -0.00056 -0.00068 2.04954 R13 2.63611 0.00154 -0.00065 0.00282 0.00217 2.63828 R14 3.59391 0.00242 0.00159 0.00517 0.00676 3.60066 R15 2.62749 -0.00024 0.00033 -0.00075 -0.00042 2.62707 R16 2.05018 -0.00015 -0.00012 -0.00037 -0.00049 2.04968 R17 2.05024 0.00012 -0.00002 0.00035 0.00033 2.05057 A1 1.89603 -0.00001 0.00004 -0.00017 -0.00014 1.89589 A2 1.93922 0.00005 -0.00003 0.00038 0.00035 1.93957 A3 1.93922 0.00005 -0.00003 0.00038 0.00035 1.93957 A4 1.90756 -0.00004 0.00001 -0.00033 -0.00032 1.90724 A5 1.90756 -0.00004 0.00001 -0.00033 -0.00032 1.90724 A6 1.87391 -0.00002 0.00000 0.00005 0.00005 1.87396 A7 2.07477 0.00020 -0.00005 0.00088 0.00082 2.07560 A8 2.10561 0.00008 0.00004 0.00044 0.00048 2.10609 A9 2.10281 -0.00028 0.00001 -0.00132 -0.00130 2.10150 A10 2.14623 -0.00013 -0.00013 -0.00029 -0.00041 2.14581 A11 2.06485 -0.00067 -0.00007 -0.00249 -0.00256 2.06229 A12 2.07211 0.00079 0.00020 0.00278 0.00297 2.07508 A13 2.10947 -0.00015 -0.00005 -0.00096 -0.00102 2.10845 A14 2.10330 0.00005 -0.00011 0.00056 0.00044 2.10374 A15 2.07042 0.00010 0.00017 0.00041 0.00057 2.07099 A16 2.07933 -0.00033 -0.00071 -0.00159 -0.00230 2.07703 A17 2.10759 0.00001 0.00016 -0.00041 -0.00026 2.10733 A18 2.09627 0.00032 0.00055 0.00201 0.00255 2.09883 A19 2.11563 -0.00010 0.00137 0.00172 0.00310 2.11873 A20 2.08453 -0.00016 -0.00079 -0.00170 -0.00249 2.08204 A21 2.08302 0.00027 -0.00058 -0.00003 -0.00061 2.08241 A22 2.07861 -0.00032 -0.00074 -0.00185 -0.00258 2.07603 A23 2.09532 0.00028 0.00047 0.00180 0.00227 2.09759 A24 2.10926 0.00004 0.00027 0.00005 0.00031 2.10957 A25 2.11122 0.00011 -0.00007 -0.00010 -0.00017 2.11104 A26 2.06592 -0.00018 -0.00009 -0.00054 -0.00063 2.06529 A27 2.10605 0.00007 0.00016 0.00064 0.00080 2.10685 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 -1.04260 -0.00002 0.00002 -0.00028 -0.00027 -1.04286 D4 2.09899 -0.00002 0.00002 -0.00028 -0.00027 2.09873 D5 1.04260 0.00002 -0.00002 0.00028 0.00027 1.04286 D6 -2.09899 0.00002 -0.00002 0.00028 0.00027 -2.09873 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.006267 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-1.811800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026778 0.000000 -0.018246 2 6 0 -0.025536 0.000000 1.501395 3 6 0 1.287695 0.000000 2.225620 4 6 0 2.524107 0.000000 1.563276 5 6 0 3.718772 0.000000 2.281573 6 6 0 3.669863 0.000000 3.674152 7 6 0 2.453339 0.000000 4.359146 8 6 0 1.270166 0.000000 3.629275 9 1 0 0.308680 0.000000 4.132287 10 1 0 2.438192 0.000000 5.443687 11 35 0 5.297876 0.000000 4.664143 12 1 0 4.674228 0.000000 1.768352 13 1 0 2.568759 0.000000 0.478703 14 8 0 -1.075575 0.000000 2.125279 15 1 0 -1.061046 0.000000 -0.365906 16 1 0 0.488197 0.883658 -0.413983 17 1 0 0.488197 -0.883658 -0.413983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519641 0.000000 3 C 2.600533 1.499692 0.000000 4 C 3.001370 2.550394 1.402646 0.000000 5 C 4.395260 3.824725 2.431721 1.393978 0.000000 6 C 5.224840 4.286822 2.788005 2.401782 1.393437 7 C 5.031157 3.783063 2.431185 2.796766 2.432618 8 C 3.871236 2.491328 1.403764 2.416759 2.794991 9 H 4.164067 2.652035 2.143326 3.392335 3.879932 10 H 5.992394 4.648830 3.417542 3.881362 3.411575 11 Br 7.090607 6.192066 4.693394 4.160429 2.858358 12 H 5.029054 4.707339 3.417265 2.159879 1.084570 13 H 2.642682 2.788595 2.166297 1.085491 2.138427 14 O 2.386352 1.221399 2.365399 3.643290 4.796894 15 H 1.091136 2.135204 3.497512 4.071248 5.464046 16 H 1.096658 2.171047 2.896127 2.972429 4.299243 17 H 1.096658 2.171047 2.896127 2.972429 4.299243 6 7 8 9 10 6 C 0.000000 7 C 1.396118 0.000000 8 C 2.400117 1.390184 0.000000 9 H 3.392262 2.156625 1.085116 0.000000 10 H 2.155984 1.084646 2.157863 2.500918 0.000000 11 Br 1.905389 2.860841 4.158534 5.017464 2.964031 12 H 2.154257 3.412413 3.879520 4.964494 4.302086 13 H 3.379840 3.882159 3.407704 4.296118 4.966700 14 O 4.991812 4.176530 2.786486 2.438082 4.833051 15 H 6.221219 5.888720 4.625583 4.702115 6.782037 16 H 5.255159 5.236926 4.211919 4.634830 6.236636 17 H 5.255159 5.236926 4.211919 4.634830 6.236636 11 12 13 14 15 11 Br 0.000000 12 H 2.962185 0.000000 13 H 4.996597 2.469047 0.000000 14 O 6.860518 5.760871 3.999048 0.000000 15 H 8.107853 6.119511 3.726774 2.491228 0.000000 16 H 7.049909 4.802738 2.430325 3.110319 1.784185 17 H 7.049909 4.802738 2.430325 3.110319 1.784185 16 17 16 H 0.000000 17 H 1.767316 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.102996 -4.091354 0.000000 2 6 0 0.173979 -3.267556 0.000000 3 6 0 0.071875 -1.771344 0.000000 4 6 0 -1.154405 -1.090424 0.000000 5 6 0 -1.197300 0.302894 0.000000 6 6 0 0.000000 1.015734 0.000000 7 6 0 1.234556 0.363799 0.000000 8 6 0 1.261498 -1.026124 0.000000 9 1 0 2.204970 -1.562162 0.000000 10 1 0 2.154591 0.938248 0.000000 11 35 0 -0.049087 2.920491 0.000000 12 1 0 -2.146090 0.828335 0.000000 13 1 0 -2.090442 -1.640085 0.000000 14 8 0 1.267019 -3.812604 0.000000 15 1 0 -0.835328 -5.149150 0.000000 16 1 0 -1.714529 -3.872643 0.883658 17 1 0 -1.714529 -3.872643 -0.883658 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6694587 0.3684011 0.3354890 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 685.2510348460 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 6.24D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/115859/Gau-18504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000422 Ang= -0.05 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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) = -2956.00044850 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0066 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 -0.000001103 0.000000000 0.000011909 2 6 -0.000030701 0.000000000 0.000069700 3 6 0.000225383 0.000000000 -0.000095473 4 6 -0.000186396 0.000000000 0.000100044 5 6 -0.000238842 0.000000000 -0.000521132 6 6 -0.000295782 0.000000000 0.000021780 7 6 -0.000495830 0.000000000 -0.000196235 8 6 0.000043923 0.000000000 0.000071873 9 1 -0.000028002 0.000000000 -0.000108846 10 1 0.000098033 0.000000000 -0.000030664 11 35 0.001092702 0.000000000 0.000627511 12 1 -0.000001753 0.000000000 0.000137623 13 1 -0.000048577 0.000000000 -0.000011969 14 8 -0.000113850 0.000000000 -0.000083479 15 1 -0.000013926 0.000000000 -0.000005736 16 1 -0.000002639 0.000000983 0.000006547 17 1 -0.000002639 -0.000000983 0.000006547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092702 RMS 0.000220129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259733 RMS 0.000177779 Search for a local minimum. Step number 6 out of a maximum of 88 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 3 4 5 6 DE= -2.16D-05 DEPred=-1.81D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3682D-02 Trust test= 1.19D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00476 0.00631 0.00863 0.01669 0.02037 Eigenvalues --- 0.02070 0.02106 0.02110 0.02141 0.02150 Eigenvalues --- 0.02172 0.02181 0.07108 0.07311 0.14170 Eigenvalues --- 0.15987 0.16000 0.16000 0.16001 0.16032 Eigenvalues --- 0.16344 0.16752 0.22023 0.23280 0.24757 Eigenvalues --- 0.25000 0.25016 0.25554 0.30218 0.32977 Eigenvalues --- 0.34049 0.34049 0.34661 0.34953 0.35305 Eigenvalues --- 0.35368 0.35415 0.39233 0.42115 0.43350 Eigenvalues --- 0.45440 0.46534 0.47749 0.49589 0.94003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.06990554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23944 -0.23944 Iteration 1 RMS(Cart)= 0.00068772 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.97D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87171 -0.00002 0.00010 -0.00017 -0.00007 2.87163 R2 2.06195 0.00002 -0.00002 0.00006 0.00004 2.06199 R3 2.07238 0.00000 0.00001 -0.00001 -0.00001 2.07238 R4 2.07238 0.00000 0.00001 -0.00001 -0.00001 2.07238 R5 2.83401 0.00014 0.00022 0.00059 0.00081 2.83481 R6 2.30811 0.00006 -0.00007 0.00005 -0.00002 2.30809 R7 2.65062 -0.00020 -0.00013 -0.00047 -0.00060 2.65001 R8 2.65273 -0.00007 0.00014 -0.00023 -0.00009 2.65264 R9 2.63424 0.00011 0.00021 0.00022 0.00043 2.63466 R10 2.05128 0.00001 -0.00003 0.00002 -0.00001 2.05127 R11 2.63321 0.00044 0.00078 -0.00004 0.00074 2.63396 R12 2.04954 -0.00007 -0.00016 -0.00014 -0.00030 2.04924 R13 2.63828 0.00031 0.00052 -0.00008 0.00044 2.63872 R14 3.60066 0.00126 0.00162 0.00283 0.00444 3.60511 R15 2.62707 0.00004 -0.00010 0.00014 0.00004 2.62711 R16 2.04968 -0.00003 -0.00012 -0.00006 -0.00018 2.04950 R17 2.05057 -0.00003 0.00008 -0.00013 -0.00005 2.05052 A1 1.89589 0.00000 -0.00003 0.00003 0.00000 1.89589 A2 1.93957 -0.00001 0.00008 -0.00010 -0.00001 1.93956 A3 1.93957 -0.00001 0.00008 -0.00010 -0.00001 1.93956 A4 1.90724 0.00000 -0.00008 0.00005 -0.00003 1.90721 A5 1.90724 0.00000 -0.00008 0.00005 -0.00003 1.90721 A6 1.87396 0.00001 0.00001 0.00007 0.00009 1.87405 A7 2.07560 -0.00006 0.00020 -0.00037 -0.00017 2.07542 A8 2.10609 -0.00012 0.00011 -0.00055 -0.00043 2.10566 A9 2.10150 0.00018 -0.00031 0.00092 0.00060 2.10211 A10 2.14581 0.00001 -0.00010 0.00010 0.00000 2.14581 A11 2.06229 0.00000 -0.00061 0.00029 -0.00032 2.06197 A12 2.07508 -0.00001 0.00071 -0.00039 0.00032 2.07540 A13 2.10845 0.00007 -0.00024 0.00027 0.00003 2.10848 A14 2.10374 -0.00009 0.00011 -0.00041 -0.00030 2.10344 A15 2.07099 0.00001 0.00014 0.00013 0.00027 2.07126 A16 2.07703 0.00014 -0.00055 0.00035 -0.00020 2.07683 A17 2.10733 0.00005 -0.00006 0.00070 0.00064 2.10797 A18 2.09883 -0.00019 0.00061 -0.00105 -0.00044 2.09839 A19 2.11873 -0.00043 0.00074 -0.00084 -0.00010 2.11863 A20 2.08204 0.00016 -0.00060 0.00017 -0.00043 2.08162 A21 2.08241 0.00027 -0.00015 0.00067 0.00052 2.08294 A22 2.07603 0.00017 -0.00062 0.00051 -0.00011 2.07592 A23 2.09759 -0.00018 0.00054 -0.00101 -0.00047 2.09712 A24 2.10957 0.00002 0.00007 0.00050 0.00058 2.11014 A25 2.11104 0.00007 -0.00004 0.00010 0.00005 2.11110 A26 2.06529 -0.00015 -0.00015 -0.00075 -0.00090 2.06439 A27 2.10685 0.00008 0.00019 0.00065 0.00084 2.10770 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 -1.04286 0.00000 -0.00006 0.00002 -0.00004 -1.04291 D4 2.09873 0.00000 -0.00006 0.00002 -0.00004 2.09868 D5 1.04286 0.00000 0.00006 -0.00002 0.00004 1.04291 D6 -2.09873 0.00000 0.00006 -0.00002 0.00004 -2.09868 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.004664 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-3.532023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026976 0.000000 -0.018256 2 6 0 -0.025796 0.000000 1.501347 3 6 0 1.287903 0.000000 2.225606 4 6 0 2.523948 0.000000 1.563250 5 6 0 3.718922 0.000000 2.281471 6 6 0 3.669941 0.000000 3.674441 7 6 0 2.453119 0.000000 4.359384 8 6 0 1.270105 0.000000 3.629209 9 1 0 0.308096 0.000000 4.131160 10 1 0 2.438330 0.000000 5.443832 11 35 0 5.300344 0.000000 4.665026 12 1 0 4.674486 0.000000 1.768784 13 1 0 2.568130 0.000000 0.478661 14 8 0 -1.076120 0.000000 2.124728 15 1 0 -1.061250 0.000000 -0.365965 16 1 0 0.487977 0.883683 -0.413955 17 1 0 0.487977 -0.883683 -0.413955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519603 0.000000 3 C 2.600734 1.500119 0.000000 4 C 3.001394 2.550495 1.402327 0.000000 5 C 4.395508 3.825115 2.431660 1.394204 0.000000 6 C 5.225246 4.287284 2.788051 2.402172 1.393830 7 C 5.031361 3.783304 2.431200 2.797031 2.433100 8 C 3.871229 2.491416 1.403716 2.416673 2.795192 9 H 4.162922 2.650924 2.142699 3.391779 3.880088 10 H 5.992673 4.649205 3.417669 3.881527 3.411809 11 Br 7.093198 6.194887 4.695791 4.162859 2.860460 12 H 5.029637 4.707884 3.417254 2.160338 1.084413 13 H 2.642253 2.788250 2.165824 1.085488 2.138795 14 O 2.386018 1.221386 2.366174 3.643589 4.797602 15 H 1.091157 2.135185 3.497822 4.071303 5.464335 16 H 1.096654 2.170999 2.896214 2.972442 4.299444 17 H 1.096654 2.170999 2.896214 2.972442 4.299444 6 7 8 9 10 6 C 0.000000 7 C 1.396353 0.000000 8 C 2.400262 1.390207 0.000000 9 H 3.392727 2.157130 1.085089 0.000000 10 H 2.155832 1.084549 2.158149 2.502200 0.000000 11 Br 1.907741 2.863583 4.161219 5.020713 2.966086 12 H 2.154214 3.412576 3.879560 4.964492 4.301904 13 H 3.380383 3.882426 3.407465 4.295172 4.966867 14 O 4.992664 4.177225 2.787155 2.437585 4.834026 15 H 6.221659 5.888948 4.625649 4.700982 6.782389 16 H 5.255546 5.237121 4.211863 4.633716 6.236861 17 H 5.255546 5.237121 4.211863 4.633716 6.236861 11 12 13 14 15 11 Br 0.000000 12 H 2.963093 0.000000 13 H 4.999064 2.470050 0.000000 14 O 6.863847 5.761611 3.998762 0.000000 15 H 8.110533 6.120116 3.726365 2.490737 0.000000 16 H 7.052363 4.803343 2.429959 3.110017 1.784181 17 H 7.052363 4.803343 2.429959 3.110017 1.784181 16 17 16 H 0.000000 17 H 1.767366 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.101111 -4.092774 0.000000 2 6 0 0.175545 -3.268552 0.000000 3 6 0 0.072634 -1.771967 0.000000 4 6 0 -1.153722 -1.091841 0.000000 5 6 0 -1.197390 0.301679 0.000000 6 6 0 0.000000 1.015137 0.000000 7 6 0 1.234927 0.363404 0.000000 8 6 0 1.262068 -1.026539 0.000000 9 1 0 2.205141 -1.563224 0.000000 10 1 0 2.154468 0.938463 0.000000 11 35 0 -0.050624 2.922206 0.000000 12 1 0 -2.145995 0.827131 0.000000 13 1 0 -2.089304 -1.642268 0.000000 14 8 0 1.268529 -3.813686 0.000000 15 1 0 -0.833068 -5.150497 0.000000 16 1 0 -1.712685 -3.874299 0.883683 17 1 0 -1.712685 -3.874299 -0.883683 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6695308 0.3680654 0.3352112 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 685.0094969622 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 6.25D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/115859/Gau-18504.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000224 Ang= -0.03 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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) = -2956.00045280 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0066 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 0.000014532 0.000000000 -0.000016349 2 6 0.000050693 0.000000000 0.000026443 3 6 -0.000156324 0.000000000 -0.000048166 4 6 0.000127420 0.000000000 0.000064258 5 6 -0.000373462 0.000000000 -0.000097792 6 6 0.000031728 0.000000000 -0.000010466 7 6 -0.000164528 0.000000000 -0.000247398 8 6 0.000045865 0.000000000 0.000035262 9 1 -0.000003783 0.000000000 0.000001048 10 1 0.000036227 0.000000000 0.000037796 11 35 0.000315937 0.000000000 0.000210873 12 1 0.000055115 0.000000000 0.000033121 13 1 0.000006115 0.000000000 -0.000014296 14 8 0.000004131 0.000000000 0.000025597 15 1 0.000000818 0.000000000 0.000004134 16 1 0.000004758 -0.000001539 -0.000002033 17 1 0.000004758 0.000001539 -0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373462 RMS 0.000093390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379571 RMS 0.000062077 Search for a local minimum. Step number 7 out of a maximum of 88 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 3 4 5 6 7 DE= -4.30D-06 DEPred=-3.53D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-03 DXNew= 8.4853D-01 1.5294D-02 Trust test= 1.22D+00 RLast= 5.10D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00476 0.00631 0.00863 0.01669 0.02037 Eigenvalues --- 0.02070 0.02106 0.02110 0.02141 0.02150 Eigenvalues --- 0.02172 0.02181 0.07109 0.07311 0.14428 Eigenvalues --- 0.15929 0.16000 0.16000 0.16004 0.16050 Eigenvalues --- 0.16151 0.16483 0.22024 0.23100 0.24555 Eigenvalues --- 0.25013 0.25079 0.25805 0.29913 0.30705 Eigenvalues --- 0.33867 0.34049 0.34051 0.34666 0.34994 Eigenvalues --- 0.35330 0.35430 0.35530 0.41871 0.42390 Eigenvalues --- 0.45239 0.46268 0.48630 0.51826 0.93967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.57982149D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36557 -0.42524 0.05967 Iteration 1 RMS(Cart)= 0.00026927 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.93D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87163 0.00001 -0.00005 0.00012 0.00007 2.87171 R2 2.06199 0.00000 0.00002 -0.00003 -0.00001 2.06198 R3 2.07238 0.00000 0.00000 0.00001 0.00001 2.07238 R4 2.07238 0.00000 0.00000 0.00001 0.00001 2.07238 R5 2.83481 -0.00009 0.00024 -0.00046 -0.00022 2.83460 R6 2.30809 0.00001 0.00001 -0.00003 -0.00002 2.30807 R7 2.65001 0.00002 -0.00019 0.00019 0.00000 2.65001 R8 2.65264 -0.00002 -0.00007 0.00005 -0.00002 2.65262 R9 2.63466 -0.00009 0.00010 -0.00031 -0.00020 2.63446 R10 2.05127 0.00001 0.00001 0.00004 0.00004 2.05132 R11 2.63396 0.00004 0.00008 0.00007 0.00015 2.63411 R12 2.04924 0.00003 -0.00007 0.00015 0.00008 2.04932 R13 2.63872 0.00004 0.00003 0.00007 0.00010 2.63882 R14 3.60511 0.00038 0.00122 0.00032 0.00154 3.60665 R15 2.62711 -0.00003 0.00004 -0.00016 -0.00012 2.62699 R16 2.04950 0.00004 -0.00004 0.00015 0.00011 2.04961 R17 2.05052 0.00000 -0.00004 0.00007 0.00003 2.05055 A1 1.89589 -0.00001 0.00001 -0.00006 -0.00005 1.89584 A2 1.93956 0.00000 -0.00003 0.00006 0.00003 1.93959 A3 1.93956 0.00000 -0.00003 0.00006 0.00003 1.93959 A4 1.90721 0.00000 0.00001 0.00001 0.00002 1.90723 A5 1.90721 0.00000 0.00001 0.00001 0.00002 1.90723 A6 1.87405 0.00000 0.00003 -0.00007 -0.00004 1.87401 A7 2.07542 -0.00002 -0.00011 0.00005 -0.00007 2.07536 A8 2.10566 0.00004 -0.00019 0.00041 0.00022 2.10588 A9 2.10211 -0.00002 0.00030 -0.00046 -0.00016 2.10195 A10 2.14581 0.00003 0.00002 0.00009 0.00012 2.14593 A11 2.06197 0.00004 0.00003 0.00000 0.00003 2.06200 A12 2.07540 -0.00007 -0.00006 -0.00009 -0.00015 2.07525 A13 2.10848 0.00002 0.00007 -0.00006 0.00001 2.10849 A14 2.10344 -0.00001 -0.00014 0.00019 0.00005 2.10349 A15 2.07126 -0.00002 0.00007 -0.00013 -0.00006 2.07120 A16 2.07683 0.00013 0.00006 0.00035 0.00041 2.07724 A17 2.10797 -0.00001 0.00025 -0.00007 0.00018 2.10815 A18 2.09839 -0.00012 -0.00031 -0.00028 -0.00059 2.09780 A19 2.11863 -0.00021 -0.00022 -0.00044 -0.00066 2.11797 A20 2.08162 0.00013 -0.00001 0.00038 0.00037 2.08198 A21 2.08294 0.00008 0.00023 0.00007 0.00029 2.08323 A22 2.07592 0.00012 0.00011 0.00030 0.00041 2.07633 A23 2.09712 -0.00010 -0.00031 -0.00017 -0.00048 2.09664 A24 2.11014 -0.00002 0.00019 -0.00012 0.00007 2.11021 A25 2.11110 0.00001 0.00003 -0.00004 -0.00001 2.11109 A26 2.06439 0.00000 -0.00029 0.00022 -0.00007 2.06432 A27 2.10770 0.00000 0.00026 -0.00018 0.00008 2.10778 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 -1.04291 0.00000 0.00000 0.00001 0.00001 -1.04290 D4 2.09868 0.00000 0.00000 0.00001 0.00001 2.09869 D5 1.04291 0.00000 0.00000 -0.00001 -0.00001 1.04290 D6 -2.09868 0.00000 0.00000 -0.00001 -0.00001 -2.09869 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-5.235063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5001 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.2214 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4037 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3942 -DE/DX = -0.0001 ! ! R10 R(4,13) 1.0855 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R14 R(6,11) 1.9077 -DE/DX = 0.0004 ! ! R15 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6264 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1284 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.1284 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.2753 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.2753 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3751 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.913 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.6452 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.4418 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9461 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.142 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.9119 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 120.8072 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.5182 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6746 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9935 -DE/DX = 0.0001 ! ! A17 A(4,5,12) 120.7778 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.2287 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 121.3888 -DE/DX = -0.0002 ! ! A20 A(5,6,11) 119.2678 -DE/DX = 0.0001 ! ! A21 A(7,6,11) 119.3434 -DE/DX = 0.0001 ! ! A22 A(6,7,8) 118.9415 -DE/DX = 0.0001 ! ! A23 A(6,7,10) 120.1563 -DE/DX = -0.0001 ! ! A24 A(8,7,10) 120.9022 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.9571 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2808 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.7621 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.7543 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.2457 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.7543 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.2457 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026976 0.000000 -0.018256 2 6 0 -0.025796 0.000000 1.501347 3 6 0 1.287903 0.000000 2.225606 4 6 0 2.523948 0.000000 1.563250 5 6 0 3.718922 0.000000 2.281471 6 6 0 3.669941 0.000000 3.674441 7 6 0 2.453119 0.000000 4.359384 8 6 0 1.270105 0.000000 3.629209 9 1 0 0.308096 0.000000 4.131160 10 1 0 2.438330 0.000000 5.443832 11 35 0 5.300344 0.000000 4.665026 12 1 0 4.674486 0.000000 1.768784 13 1 0 2.568130 0.000000 0.478661 14 8 0 -1.076120 0.000000 2.124728 15 1 0 -1.061250 0.000000 -0.365965 16 1 0 0.487977 0.883683 -0.413955 17 1 0 0.487977 -0.883683 -0.413955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519603 0.000000 3 C 2.600734 1.500119 0.000000 4 C 3.001394 2.550495 1.402327 0.000000 5 C 4.395508 3.825115 2.431660 1.394204 0.000000 6 C 5.225246 4.287284 2.788051 2.402172 1.393830 7 C 5.031361 3.783304 2.431200 2.797031 2.433100 8 C 3.871229 2.491416 1.403716 2.416673 2.795192 9 H 4.162922 2.650924 2.142699 3.391779 3.880088 10 H 5.992673 4.649205 3.417669 3.881527 3.411809 11 Br 7.093198 6.194887 4.695791 4.162859 2.860460 12 H 5.029637 4.707884 3.417254 2.160338 1.084413 13 H 2.642253 2.788250 2.165824 1.085488 2.138795 14 O 2.386018 1.221386 2.366174 3.643589 4.797602 15 H 1.091157 2.135185 3.497822 4.071303 5.464335 16 H 1.096654 2.170999 2.896214 2.972442 4.299444 17 H 1.096654 2.170999 2.896214 2.972442 4.299444 6 7 8 9 10 6 C 0.000000 7 C 1.396353 0.000000 8 C 2.400262 1.390207 0.000000 9 H 3.392727 2.157130 1.085089 0.000000 10 H 2.155832 1.084549 2.158149 2.502200 0.000000 11 Br 1.907741 2.863583 4.161219 5.020713 2.966086 12 H 2.154214 3.412576 3.879560 4.964492 4.301904 13 H 3.380383 3.882426 3.407465 4.295172 4.966867 14 O 4.992664 4.177225 2.787155 2.437585 4.834026 15 H 6.221659 5.888948 4.625649 4.700982 6.782389 16 H 5.255546 5.237121 4.211863 4.633716 6.236861 17 H 5.255546 5.237121 4.211863 4.633716 6.236861 11 12 13 14 15 11 Br 0.000000 12 H 2.963093 0.000000 13 H 4.999064 2.470050 0.000000 14 O 6.863847 5.761611 3.998762 0.000000 15 H 8.110533 6.120116 3.726365 2.490737 0.000000 16 H 7.052363 4.803343 2.429959 3.110017 1.784181 17 H 7.052363 4.803343 2.429959 3.110017 1.784181 16 17 16 H 0.000000 17 H 1.767366 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.101111 -4.092774 0.000000 2 6 0 0.175545 -3.268552 0.000000 3 6 0 0.072634 -1.771967 0.000000 4 6 0 -1.153722 -1.091841 0.000000 5 6 0 -1.197390 0.301679 0.000000 6 6 0 0.000000 1.015137 0.000000 7 6 0 1.234927 0.363404 0.000000 8 6 0 1.262068 -1.026539 0.000000 9 1 0 2.205141 -1.563224 0.000000 10 1 0 2.154468 0.938463 0.000000 11 35 0 -0.050624 2.922206 0.000000 12 1 0 -2.145995 0.827131 0.000000 13 1 0 -2.089304 -1.642268 0.000000 14 8 0 1.268529 -3.813686 0.000000 15 1 0 -0.833068 -5.150497 0.000000 16 1 0 -1.712685 -3.874299 0.883683 17 1 0 -1.712685 -3.874299 -0.883683 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6695308 0.3680654 0.3352112 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.91964 -61.88145 -56.40277 -56.39863 -56.39860 Alpha occ. eigenvalues -- -19.14167 -10.28330 -10.26209 -10.21847 -10.21611 Alpha occ. eigenvalues -- -10.21413 -10.21227 -10.21064 -10.19570 -8.59294 Alpha occ. eigenvalues -- -6.54690 -6.53425 -6.53380 -2.66263 -2.65906 Alpha occ. eigenvalues -- -2.65872 -2.64862 -2.64861 -1.04129 -0.88632 Alpha occ. eigenvalues -- -0.81680 -0.77218 -0.75920 -0.72746 -0.63160 Alpha occ. eigenvalues -- -0.62531 -0.56586 -0.50741 -0.48327 -0.46886 Alpha occ. eigenvalues -- -0.45344 -0.44976 -0.44505 -0.42290 -0.39901 Alpha occ. eigenvalues -- -0.39742 -0.37045 -0.36591 -0.36581 -0.31790 Alpha occ. eigenvalues -- -0.29494 -0.27425 -0.25498 -0.25272 Alpha virt. eigenvalues -- -0.06453 -0.02280 -0.00081 0.02806 0.09207 Alpha virt. eigenvalues -- 0.12249 0.13654 0.14556 0.14701 0.16779 Alpha virt. eigenvalues -- 0.17073 0.18783 0.20983 0.22810 0.26814 Alpha virt. eigenvalues -- 0.27524 0.28479 0.31209 0.32982 0.35713 Alpha virt. eigenvalues -- 0.43350 0.44093 0.44727 0.45518 0.45659 Alpha virt. eigenvalues -- 0.48050 0.48160 0.50753 0.52969 0.53447 Alpha virt. eigenvalues -- 0.54580 0.54944 0.55829 0.56927 0.57993 Alpha virt. eigenvalues -- 0.58356 0.60264 0.61318 0.65565 0.66259 Alpha virt. eigenvalues -- 0.69127 0.70403 0.71965 0.72648 0.73944 Alpha virt. eigenvalues -- 0.77703 0.79417 0.81303 0.81723 0.83716 Alpha virt. eigenvalues -- 0.85166 0.86473 0.86595 0.89537 0.90453 Alpha virt. eigenvalues -- 0.94662 0.95533 0.98185 0.98529 1.02222 Alpha virt. eigenvalues -- 1.03321 1.09061 1.10321 1.13380 1.18314 Alpha virt. eigenvalues -- 1.22793 1.23348 1.28957 1.31788 1.32247 Alpha virt. eigenvalues -- 1.40194 1.41289 1.41791 1.45095 1.45846 Alpha virt. eigenvalues -- 1.46391 1.48853 1.54297 1.56854 1.66207 Alpha virt. eigenvalues -- 1.67984 1.74921 1.75455 1.79572 1.82078 Alpha virt. eigenvalues -- 1.83863 1.85198 1.91905 1.92821 1.95582 Alpha virt. eigenvalues -- 1.98578 2.01782 2.04563 2.05942 2.12169 Alpha virt. eigenvalues -- 2.12304 2.14220 2.16288 2.23330 2.25512 Alpha virt. eigenvalues -- 2.26418 2.26982 2.28687 2.37412 2.42421 Alpha virt. eigenvalues -- 2.49311 2.57135 2.57719 2.60217 2.62687 Alpha virt. eigenvalues -- 2.65394 2.74552 2.76356 2.77593 2.85735 Alpha virt. eigenvalues -- 2.96757 2.97074 3.13902 3.37847 3.95769 Alpha virt. eigenvalues -- 4.05268 4.08799 4.11035 4.21635 4.29691 Alpha virt. eigenvalues -- 4.32140 4.48460 4.69243 8.59753 72.78959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387655 0.317876 -0.124855 -0.009754 -0.000138 -0.000017 2 C 0.317876 4.546237 0.275177 -0.040718 0.004400 0.000068 3 C -0.124855 0.275177 5.009563 0.500063 -0.016263 -0.030326 4 C -0.009754 -0.040718 0.500063 5.055259 0.487643 -0.025503 5 C -0.000138 0.004400 -0.016263 0.487643 4.965196 0.525919 6 C -0.000017 0.000068 -0.030326 -0.025503 0.525919 4.762417 7 C -0.000098 0.006983 -0.025399 -0.042222 -0.037390 0.512238 8 C 0.010564 -0.028673 0.483147 -0.074316 -0.042590 -0.020836 9 H 0.000761 -0.009675 -0.041514 0.005792 0.000396 0.003703 10 H 0.000002 -0.000110 0.003280 0.000424 0.005181 -0.042479 11 Br 0.000000 0.000005 0.000328 0.005463 -0.059400 0.263457 12 H 0.000008 -0.000091 0.003283 -0.037668 0.359940 -0.041257 13 H 0.008154 -0.011683 -0.036064 0.352819 -0.042622 0.004040 14 O -0.091893 0.584068 -0.089837 0.004300 -0.000059 -0.000019 15 H 0.350299 -0.019705 0.005324 0.000130 0.000001 0.000000 16 H 0.348106 -0.017534 0.002298 0.000413 0.000086 0.000003 17 H 0.348106 -0.017534 0.002298 0.000413 0.000086 0.000003 7 8 9 10 11 12 1 C -0.000098 0.010564 0.000761 0.000002 0.000000 0.000008 2 C 0.006983 -0.028673 -0.009675 -0.000110 0.000005 -0.000091 3 C -0.025399 0.483147 -0.041514 0.003280 0.000328 0.003283 4 C -0.042222 -0.074316 0.005792 0.000424 0.005463 -0.037668 5 C -0.037390 -0.042590 0.000396 0.005181 -0.059400 0.359940 6 C 0.512238 -0.020836 0.003703 -0.042479 0.263457 -0.041257 7 C 5.008779 0.455334 -0.039970 0.361982 -0.059306 0.005195 8 C 0.455334 5.050651 0.354310 -0.038444 0.004991 0.000382 9 H -0.039970 0.354310 0.538490 -0.004480 -0.000124 0.000016 10 H 0.361982 -0.038444 -0.004480 0.555461 -0.002540 -0.000146 11 Br -0.059306 0.004991 -0.000124 -0.002540 34.965533 -0.002490 12 H 0.005195 0.000382 0.000016 -0.000146 -0.002490 0.558648 13 H 0.000416 0.005642 -0.000164 0.000016 -0.000148 -0.005210 14 O 0.001201 0.000318 0.017694 0.000004 0.000000 0.000000 15 H 0.000002 -0.000134 -0.000018 0.000000 0.000000 0.000000 16 H -0.000005 -0.000345 -0.000021 0.000000 0.000000 -0.000004 17 H -0.000005 -0.000345 -0.000021 0.000000 0.000000 -0.000004 13 14 15 16 17 1 C 0.008154 -0.091893 0.350299 0.348106 0.348106 2 C -0.011683 0.584068 -0.019705 -0.017534 -0.017534 3 C -0.036064 -0.089837 0.005324 0.002298 0.002298 4 C 0.352819 0.004300 0.000130 0.000413 0.000413 5 C -0.042622 -0.000059 0.000001 0.000086 0.000086 6 C 0.004040 -0.000019 0.000000 0.000003 0.000003 7 C 0.000416 0.001201 0.000002 -0.000005 -0.000005 8 C 0.005642 0.000318 -0.000134 -0.000345 -0.000345 9 H -0.000164 0.017694 -0.000018 -0.000021 -0.000021 10 H 0.000016 0.000004 0.000000 0.000000 0.000000 11 Br -0.000148 0.000000 0.000000 0.000000 0.000000 12 H -0.005210 0.000000 0.000000 -0.000004 -0.000004 13 H 0.577495 0.000051 -0.000098 0.001215 0.001215 14 O 0.000051 8.014126 0.006428 0.001415 0.001415 15 H -0.000098 0.006428 0.514736 -0.021035 -0.021035 16 H 0.001215 0.001415 -0.021035 0.541911 -0.028992 17 H 0.001215 0.001415 -0.021035 -0.028992 0.541911 Mulliken charges: 1 1 C -0.544776 2 C 0.410908 3 C 0.079498 4 C -0.182541 5 C -0.150384 6 C 0.088588 7 C -0.147733 8 C -0.159657 9 H 0.174825 10 H 0.161847 11 Br -0.115770 12 H 0.159398 13 H 0.144925 14 O -0.449212 15 H 0.185106 16 H 0.172488 17 H 0.172488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014693 2 C 0.410908 3 C 0.079498 4 C -0.037616 5 C 0.009014 6 C 0.088588 7 C 0.014114 8 C 0.015169 11 Br -0.115770 14 O -0.449212 Electronic spatial extent (au): = 2891.6812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2499 Y= 0.2271 Z= 0.0000 Tot= 2.2613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0198 YY= -76.2379 ZZ= -71.3987 XY= 9.8771 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1990 YY= -5.0191 ZZ= -0.1799 XY= 9.8771 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5018 YYY= 107.8720 ZZZ= 0.0000 XYY= -38.0067 XXY= 33.3843 XXZ= 0.0000 XZZ= 0.3998 YZZ= 23.3673 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.7040 YYYY= -2823.7735 ZZZZ= -79.5518 XXXY= 2.5521 XXXZ= 0.0000 YYYX= 138.9365 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -570.2989 XXZZ= -89.8731 YYZZ= -473.9883 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.6073 N-N= 6.850094969622D+02 E-N=-8.395973675477D+03 KE= 2.936651274478D+03 Symmetry A' KE= 2.547458683233D+03 Symmetry A" KE= 3.891925912449D+02 B after Tr= -0.284381 0.000000 -0.145106 Rot= 0.999993 0.000000 -0.003835 0.000000 Ang= -0.44 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 Br,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51960281 B2=1.50011866 B3=1.40232703 B4=1.39420414 B5=1.39383045 B6=1.39635288 B7=1.4037159 B8=1.08508886 B9=1.08454949 B10=1.90774056 B11=1.08441302 B12=1.0854877 B13=1.22138637 B14=1.09115739 B15=1.09665392 B16=1.09665392 A1=118.91299235 A2=122.9460868 A3=120.80722684 A4=118.99350202 A5=121.38879409 A6=118.91189404 A7=118.28084254 A8=120.90222554 A9=119.34342971 A10=120.228689 A11=120.51818006 A12=120.44178278 A13=108.62644425 A14=111.12841263 A15=111.12841263 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.75430379 D14=59.75430379 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C8H7Br1O1\BESSELMAN\28-Apr- 2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H7OBr 4'-bromo acetophenone\\0,1\C,-0.0030943529,0.,-0.0399507516\C,-0.0019143831,0., 1.479651604\C,1.3117846461,0.,2.2039104442\C,2.5478289926,0.,1.5415544 416\C,3.7428029175,0.,2.2597762133\C,3.6938219679,0.,3.6527457681\C,2. 4770002805,0.,4.3376883644\C,1.2939866769,0.,3.6075135073\H,0.33197689 57,0.,4.1094647184\H,2.4622111527,0.,5.4221370164\Br,5.3242253068,0.,4 .6433309462\H,4.6983671949,0.,1.7470886841\H,2.5920118738,0.,0.4569663 118\O,-1.052238147,0.,2.1030332346\H,-1.0373684271,0.,-0.387659823\H,0 .5118583086,0.8836830375,-0.4356499547\H,0.5118583086,-0.8836830375,-0 .4356499547\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2956.0004528\RMSD =6.086e-09\RMSF=9.339e-05\Dipole=0.5546415,0.,-0.69562\Quadrupole=-8.1 897152,-0.1337489,8.323464,0.,-0.426248,0.\PG=CS [SG(C8H5Br1O1),X(H2)] \\@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 12 minutes 6.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 28 09:29:06 2017. 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-13362/115859/Gau-18504.chk" ---------------------------- C8H7OBr 4'-bromoacetophenone ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0269757271,0.,-0.0182556044 C,0,-0.0257957573,0.,1.5013467512 C,0,1.2879032719,0.,2.2256055914 C,0,2.5239476184,0.,1.5632495889 C,0,3.7189215433,0.,2.2814713605 C,0,3.6699405938,0.,3.6744409154 C,0,2.4531189064,0.,4.3593835116 C,0,1.2701053027,0.,3.6292086545 H,0,0.3080955215,0.,4.1311598656 H,0,2.4383297786,0.,5.4438321637 Br,0,5.3003439326,0.,4.6650260934 H,0,4.6744858207,0.,1.7687838314 H,0,2.5681304996,0.,0.478661459 O,0,-1.0761195211,0.,2.1247283819 H,0,-1.0612498013,0.,-0.3659646758 H,0,0.4879769344,0.8836830375,-0.4139548075 H,0,0.4879769344,-0.8836830375,-0.4139548075 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5001 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2214 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4037 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3942 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3938 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3964 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.9077 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3902 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.6264 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.1284 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.1284 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.2753 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.2753 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.3751 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.913 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.6452 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.4418 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9461 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.142 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.9119 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.8072 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.5182 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.6746 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.9935 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.7778 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.2287 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.3888 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.2678 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.3434 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 118.9415 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1563 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.9022 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.9571 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.2808 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.7621 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.7543 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.2457 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.7543 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.2457 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 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 -0.026976 0.000000 -0.018256 2 6 0 -0.025796 0.000000 1.501347 3 6 0 1.287903 0.000000 2.225606 4 6 0 2.523948 0.000000 1.563250 5 6 0 3.718922 0.000000 2.281471 6 6 0 3.669941 0.000000 3.674441 7 6 0 2.453119 0.000000 4.359384 8 6 0 1.270105 0.000000 3.629209 9 1 0 0.308096 0.000000 4.131160 10 1 0 2.438330 0.000000 5.443832 11 35 0 5.300344 0.000000 4.665026 12 1 0 4.674486 0.000000 1.768784 13 1 0 2.568130 0.000000 0.478661 14 8 0 -1.076120 0.000000 2.124728 15 1 0 -1.061250 0.000000 -0.365965 16 1 0 0.487977 0.883683 -0.413955 17 1 0 0.487977 -0.883683 -0.413955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519603 0.000000 3 C 2.600734 1.500119 0.000000 4 C 3.001394 2.550495 1.402327 0.000000 5 C 4.395508 3.825115 2.431660 1.394204 0.000000 6 C 5.225246 4.287284 2.788051 2.402172 1.393830 7 C 5.031361 3.783304 2.431200 2.797031 2.433100 8 C 3.871229 2.491416 1.403716 2.416673 2.795192 9 H 4.162922 2.650924 2.142699 3.391779 3.880088 10 H 5.992673 4.649205 3.417669 3.881527 3.411809 11 Br 7.093198 6.194887 4.695791 4.162859 2.860460 12 H 5.029637 4.707884 3.417254 2.160338 1.084413 13 H 2.642253 2.788250 2.165824 1.085488 2.138795 14 O 2.386018 1.221386 2.366174 3.643589 4.797602 15 H 1.091157 2.135185 3.497822 4.071303 5.464335 16 H 1.096654 2.170999 2.896214 2.972442 4.299444 17 H 1.096654 2.170999 2.896214 2.972442 4.299444 6 7 8 9 10 6 C 0.000000 7 C 1.396353 0.000000 8 C 2.400262 1.390207 0.000000 9 H 3.392727 2.157130 1.085089 0.000000 10 H 2.155832 1.084549 2.158149 2.502200 0.000000 11 Br 1.907741 2.863583 4.161219 5.020713 2.966086 12 H 2.154214 3.412576 3.879560 4.964492 4.301904 13 H 3.380383 3.882426 3.407465 4.295172 4.966867 14 O 4.992664 4.177225 2.787155 2.437585 4.834026 15 H 6.221659 5.888948 4.625649 4.700982 6.782389 16 H 5.255546 5.237121 4.211863 4.633716 6.236861 17 H 5.255546 5.237121 4.211863 4.633716 6.236861 11 12 13 14 15 11 Br 0.000000 12 H 2.963093 0.000000 13 H 4.999064 2.470050 0.000000 14 O 6.863847 5.761611 3.998762 0.000000 15 H 8.110533 6.120116 3.726365 2.490737 0.000000 16 H 7.052363 4.803343 2.429959 3.110017 1.784181 17 H 7.052363 4.803343 2.429959 3.110017 1.784181 16 17 16 H 0.000000 17 H 1.767366 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -1.101111 -4.092774 0.000000 2 6 0 0.175545 -3.268552 0.000000 3 6 0 0.072634 -1.771967 0.000000 4 6 0 -1.153722 -1.091841 0.000000 5 6 0 -1.197390 0.301679 0.000000 6 6 0 0.000000 1.015137 0.000000 7 6 0 1.234927 0.363404 0.000000 8 6 0 1.262068 -1.026539 0.000000 9 1 0 2.205141 -1.563224 0.000000 10 1 0 2.154468 0.938463 0.000000 11 35 0 -0.050624 2.922206 0.000000 12 1 0 -2.145995 0.827131 0.000000 13 1 0 -2.089304 -1.642268 0.000000 14 8 0 1.268529 -3.813686 0.000000 15 1 0 -0.833068 -5.150497 0.000000 16 1 0 -1.712685 -3.874299 0.883683 17 1 0 -1.712685 -3.874299 -0.883683 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6695308 0.3680654 0.3352112 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 179 basis functions, 363 primitive gaussians, 179 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 685.0094969622 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 179 RedAO= T EigKep= 6.25D-04 NBF= 133 46 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 133 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/115859/Gau-18504.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=198570271. 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) = -2956.00045280 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 179 NBasis= 179 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 179 NOA= 49 NOB= 49 NVA= 130 NVB= 130 **** Warning!!: The largest alpha MO coefficient is 0.19672755D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=198457583. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 1.25D-14 1.96D-09 XBig12= 2.03D+02 1.04D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.25D-14 1.96D-09 XBig12= 2.82D+01 1.06D+00. 51 vectors produced by pass 2 Test12= 1.25D-14 1.96D-09 XBig12= 3.60D-01 1.38D-01. 51 vectors produced by pass 3 Test12= 1.25D-14 1.96D-09 XBig12= 2.45D-03 1.32D-02. 51 vectors produced by pass 4 Test12= 1.25D-14 1.96D-09 XBig12= 4.62D-06 2.67D-04. 45 vectors produced by pass 5 Test12= 1.25D-14 1.96D-09 XBig12= 5.05D-09 9.11D-06. 7 vectors produced by pass 6 Test12= 1.25D-14 1.96D-09 XBig12= 3.85D-12 2.38D-07. 2 vectors produced by pass 7 Test12= 1.25D-14 1.96D-09 XBig12= 3.16D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 309 with 51 vectors. Isotropic polarizability for W= 0.000000 102.10 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.91964 -61.88145 -56.40277 -56.39863 -56.39860 Alpha occ. eigenvalues -- -19.14167 -10.28330 -10.26209 -10.21847 -10.21611 Alpha occ. eigenvalues -- -10.21413 -10.21227 -10.21064 -10.19570 -8.59294 Alpha occ. eigenvalues -- -6.54690 -6.53425 -6.53380 -2.66263 -2.65906 Alpha occ. eigenvalues -- -2.65872 -2.64862 -2.64861 -1.04129 -0.88632 Alpha occ. eigenvalues -- -0.81680 -0.77218 -0.75920 -0.72746 -0.63160 Alpha occ. eigenvalues -- -0.62531 -0.56586 -0.50741 -0.48327 -0.46886 Alpha occ. eigenvalues -- -0.45344 -0.44976 -0.44505 -0.42290 -0.39901 Alpha occ. eigenvalues -- -0.39742 -0.37045 -0.36591 -0.36581 -0.31790 Alpha occ. eigenvalues -- -0.29494 -0.27425 -0.25498 -0.25272 Alpha virt. eigenvalues -- -0.06453 -0.02280 -0.00081 0.02806 0.09207 Alpha virt. eigenvalues -- 0.12249 0.13654 0.14556 0.14701 0.16779 Alpha virt. eigenvalues -- 0.17073 0.18783 0.20983 0.22810 0.26814 Alpha virt. eigenvalues -- 0.27524 0.28479 0.31209 0.32982 0.35713 Alpha virt. eigenvalues -- 0.43350 0.44093 0.44727 0.45518 0.45659 Alpha virt. eigenvalues -- 0.48050 0.48160 0.50752 0.52969 0.53447 Alpha virt. eigenvalues -- 0.54580 0.54944 0.55829 0.56927 0.57993 Alpha virt. eigenvalues -- 0.58356 0.60264 0.61318 0.65565 0.66259 Alpha virt. eigenvalues -- 0.69127 0.70403 0.71965 0.72648 0.73944 Alpha virt. eigenvalues -- 0.77703 0.79417 0.81303 0.81723 0.83716 Alpha virt. eigenvalues -- 0.85166 0.86473 0.86595 0.89537 0.90453 Alpha virt. eigenvalues -- 0.94662 0.95532 0.98185 0.98529 1.02222 Alpha virt. eigenvalues -- 1.03321 1.09061 1.10321 1.13380 1.18314 Alpha virt. eigenvalues -- 1.22793 1.23348 1.28957 1.31788 1.32247 Alpha virt. eigenvalues -- 1.40194 1.41289 1.41791 1.45095 1.45846 Alpha virt. eigenvalues -- 1.46391 1.48853 1.54297 1.56854 1.66207 Alpha virt. eigenvalues -- 1.67984 1.74921 1.75455 1.79572 1.82078 Alpha virt. eigenvalues -- 1.83863 1.85198 1.91905 1.92821 1.95582 Alpha virt. eigenvalues -- 1.98578 2.01782 2.04563 2.05942 2.12169 Alpha virt. eigenvalues -- 2.12304 2.14220 2.16288 2.23330 2.25512 Alpha virt. eigenvalues -- 2.26418 2.26982 2.28687 2.37412 2.42421 Alpha virt. eigenvalues -- 2.49311 2.57135 2.57719 2.60217 2.62687 Alpha virt. eigenvalues -- 2.65394 2.74552 2.76356 2.77593 2.85735 Alpha virt. eigenvalues -- 2.96757 2.97073 3.13902 3.37847 3.95769 Alpha virt. eigenvalues -- 4.05268 4.08799 4.11035 4.21635 4.29691 Alpha virt. eigenvalues -- 4.32140 4.48460 4.69243 8.59753 72.78959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387655 0.317876 -0.124855 -0.009754 -0.000138 -0.000017 2 C 0.317876 4.546238 0.275177 -0.040718 0.004400 0.000068 3 C -0.124855 0.275177 5.009563 0.500063 -0.016263 -0.030326 4 C -0.009754 -0.040718 0.500063 5.055259 0.487643 -0.025503 5 C -0.000138 0.004400 -0.016263 0.487643 4.965195 0.525920 6 C -0.000017 0.000068 -0.030326 -0.025503 0.525920 4.762417 7 C -0.000098 0.006983 -0.025399 -0.042222 -0.037390 0.512238 8 C 0.010564 -0.028673 0.483147 -0.074316 -0.042590 -0.020836 9 H 0.000761 -0.009675 -0.041514 0.005792 0.000396 0.003703 10 H 0.000002 -0.000110 0.003280 0.000424 0.005181 -0.042479 11 Br 0.000000 0.000005 0.000328 0.005463 -0.059400 0.263457 12 H 0.000008 -0.000091 0.003283 -0.037668 0.359940 -0.041257 13 H 0.008154 -0.011683 -0.036064 0.352819 -0.042622 0.004040 14 O -0.091893 0.584068 -0.089837 0.004300 -0.000059 -0.000019 15 H 0.350299 -0.019705 0.005324 0.000130 0.000001 0.000000 16 H 0.348106 -0.017534 0.002298 0.000413 0.000086 0.000003 17 H 0.348106 -0.017534 0.002298 0.000413 0.000086 0.000003 7 8 9 10 11 12 1 C -0.000098 0.010564 0.000761 0.000002 0.000000 0.000008 2 C 0.006983 -0.028673 -0.009675 -0.000110 0.000005 -0.000091 3 C -0.025399 0.483147 -0.041514 0.003280 0.000328 0.003283 4 C -0.042222 -0.074316 0.005792 0.000424 0.005463 -0.037668 5 C -0.037390 -0.042590 0.000396 0.005181 -0.059400 0.359940 6 C 0.512238 -0.020836 0.003703 -0.042479 0.263457 -0.041257 7 C 5.008779 0.455334 -0.039970 0.361982 -0.059306 0.005195 8 C 0.455334 5.050652 0.354310 -0.038444 0.004991 0.000382 9 H -0.039970 0.354310 0.538489 -0.004480 -0.000124 0.000016 10 H 0.361982 -0.038444 -0.004480 0.555461 -0.002540 -0.000146 11 Br -0.059306 0.004991 -0.000124 -0.002540 34.965533 -0.002490 12 H 0.005195 0.000382 0.000016 -0.000146 -0.002490 0.558649 13 H 0.000416 0.005642 -0.000164 0.000016 -0.000148 -0.005210 14 O 0.001201 0.000318 0.017694 0.000004 0.000000 0.000000 15 H 0.000002 -0.000134 -0.000018 0.000000 0.000000 0.000000 16 H -0.000005 -0.000345 -0.000021 0.000000 0.000000 -0.000004 17 H -0.000005 -0.000345 -0.000021 0.000000 0.000000 -0.000004 13 14 15 16 17 1 C 0.008154 -0.091893 0.350299 0.348106 0.348106 2 C -0.011683 0.584068 -0.019705 -0.017534 -0.017534 3 C -0.036064 -0.089837 0.005324 0.002298 0.002298 4 C 0.352819 0.004300 0.000130 0.000413 0.000413 5 C -0.042622 -0.000059 0.000001 0.000086 0.000086 6 C 0.004040 -0.000019 0.000000 0.000003 0.000003 7 C 0.000416 0.001201 0.000002 -0.000005 -0.000005 8 C 0.005642 0.000318 -0.000134 -0.000345 -0.000345 9 H -0.000164 0.017694 -0.000018 -0.000021 -0.000021 10 H 0.000016 0.000004 0.000000 0.000000 0.000000 11 Br -0.000148 0.000000 0.000000 0.000000 0.000000 12 H -0.005210 0.000000 0.000000 -0.000004 -0.000004 13 H 0.577495 0.000051 -0.000098 0.001215 0.001215 14 O 0.000051 8.014125 0.006428 0.001415 0.001415 15 H -0.000098 0.006428 0.514736 -0.021034 -0.021034 16 H 0.001215 0.001415 -0.021034 0.541911 -0.028992 17 H 0.001215 0.001415 -0.021034 -0.028992 0.541911 Mulliken charges: 1 1 C -0.544776 2 C 0.410908 3 C 0.079498 4 C -0.182540 5 C -0.150384 6 C 0.088588 7 C -0.147733 8 C -0.159657 9 H 0.174825 10 H 0.161847 11 Br -0.115770 12 H 0.159398 13 H 0.144925 14 O -0.449211 15 H 0.185106 16 H 0.172488 17 H 0.172488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014693 2 C 0.410908 3 C 0.079498 4 C -0.037615 5 C 0.009014 6 C 0.088588 7 C 0.014114 8 C 0.015168 11 Br -0.115770 14 O -0.449211 APT charges: 1 1 C -0.118217 2 C 1.018398 3 C -0.333022 4 C 0.062192 5 C -0.190473 6 C 0.457681 7 C -0.171909 8 C 0.041243 9 H 0.073416 10 H 0.050903 11 Br -0.286922 12 H 0.051120 13 H 0.032642 14 O -0.729970 15 H 0.014029 16 H 0.014445 17 H 0.014445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075298 2 C 1.018398 3 C -0.333022 4 C 0.094834 5 C -0.139353 6 C 0.457681 7 C -0.121007 8 C 0.114660 11 Br -0.286922 14 O -0.729970 Electronic spatial extent (au): = 2891.6812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2499 Y= 0.2271 Z= 0.0000 Tot= 2.2613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0198 YY= -76.2379 ZZ= -71.3987 XY= 9.8771 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1990 YY= -5.0191 ZZ= -0.1799 XY= 9.8771 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5018 YYY= 107.8720 ZZZ= 0.0000 XYY= -38.0067 XXY= 33.3843 XXZ= 0.0000 XZZ= 0.3998 YZZ= 23.3673 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.7040 YYYY= -2823.7734 ZZZZ= -79.5518 XXXY= 2.5521 XXXZ= 0.0000 YYYX= 138.9364 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -570.2988 XXZZ= -89.8731 YYZZ= -473.9883 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.6073 N-N= 6.850094969622D+02 E-N=-8.395973672107D+03 KE= 2.936651273118D+03 Symmetry A' KE= 2.547458682457D+03 Symmetry A" KE= 3.891925906612D+02 Exact polarizability: 98.610 -1.547 162.153 0.000 0.000 45.542 Approx polarizability: 177.534 -13.846 238.255 0.000 0.000 71.172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0541 -0.0074 -0.0007 0.0070 6.0267 19.7405 Low frequencies --- 69.9920 78.7961 155.0918 Diagonal vibrational polarizability: 2.6321796 17.9661986 22.3227662 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 -- 69.9686 78.7805 155.0907 Red. masses -- 3.6926 8.8817 6.0472 Frc consts -- 0.0107 0.0325 0.0857 IR Inten -- 2.0510 1.7858 3.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.31 0.00 0.00 -0.10 -0.19 0.24 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.02 -0.01 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 0.20 0.18 0.00 0.00 4 6 0.00 0.00 -0.19 0.00 0.00 0.19 0.19 0.01 0.00 5 6 0.00 0.00 -0.20 0.00 0.00 0.19 0.18 -0.01 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 0.20 0.17 0.00 0.00 7 6 0.00 0.00 0.09 0.00 0.00 0.35 0.18 0.01 0.00 8 6 0.00 0.00 0.07 0.00 0.00 0.33 0.19 0.00 0.00 9 1 0.00 0.00 0.16 0.00 0.00 0.35 0.19 0.00 0.00 10 1 0.00 0.00 0.21 0.00 0.00 0.40 0.18 0.02 0.00 11 35 0.00 0.00 0.03 0.00 0.00 -0.12 -0.11 -0.01 0.00 12 1 0.00 0.00 -0.31 0.00 0.00 0.11 0.18 -0.01 0.00 13 1 0.00 0.00 -0.29 0.00 0.00 0.13 0.19 0.01 0.00 14 8 0.00 0.00 -0.19 0.00 0.00 -0.39 -0.13 -0.21 0.00 15 1 0.00 0.00 0.42 0.00 0.00 -0.27 -0.40 0.19 0.00 16 1 0.13 0.13 0.37 0.07 -0.12 -0.03 -0.15 0.36 0.00 17 1 -0.13 -0.13 0.37 -0.07 0.12 -0.03 -0.15 0.36 0.00 4 5 6 A" A' A" Frequencies -- 165.6489 246.0950 248.6431 Red. masses -- 1.0313 10.2531 6.1581 Frc consts -- 0.0167 0.3659 0.2243 IR Inten -- 0.2500 1.7226 0.3534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.37 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 0.01 -0.02 -0.27 0.00 0.00 0.00 0.14 3 6 0.00 0.00 0.01 0.00 -0.19 0.00 0.00 0.00 0.36 4 6 0.00 0.00 0.02 0.05 -0.07 0.00 0.00 0.00 0.16 5 6 0.00 0.00 0.01 0.08 -0.04 0.00 0.00 0.00 -0.25 6 6 0.00 0.00 0.00 0.05 0.05 0.00 0.00 0.00 -0.33 7 6 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.22 8 6 0.00 0.00 0.00 -0.02 -0.12 0.00 0.00 0.00 0.16 9 1 0.00 0.00 -0.01 0.01 -0.07 0.00 0.00 0.00 0.24 10 1 0.00 0.00 -0.01 0.06 -0.16 0.00 0.00 0.00 -0.33 11 35 0.00 0.00 0.00 -0.02 0.25 0.00 0.00 0.00 0.04 12 1 0.00 0.00 0.02 0.05 -0.09 0.00 0.00 0.00 -0.37 13 1 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.27 14 8 0.00 0.00 -0.03 -0.04 -0.30 0.00 0.00 0.00 -0.14 15 1 0.00 0.00 0.54 0.15 -0.34 0.00 0.00 0.00 -0.26 16 1 -0.32 0.39 -0.32 0.00 -0.44 0.00 -0.11 -0.17 -0.11 17 1 0.32 -0.39 -0.32 0.00 -0.44 0.00 0.11 0.17 -0.11 7 8 9 A' A' A" Frequencies -- 285.2082 421.3866 422.7039 Red. masses -- 4.7391 3.7203 2.9705 Frc consts -- 0.2271 0.3892 0.3127 IR Inten -- 2.2348 6.2561 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.17 0.00 0.01 -0.21 0.00 0.00 0.00 -0.01 2 6 -0.10 0.04 0.00 -0.10 0.04 0.00 0.00 0.00 0.02 3 6 -0.12 0.03 0.00 0.10 0.10 0.00 0.00 0.00 0.00 4 6 -0.05 0.15 0.00 0.09 0.07 0.00 0.00 0.00 0.20 5 6 0.18 0.15 0.00 -0.02 0.06 0.00 0.00 0.00 -0.20 6 6 0.25 0.01 0.00 -0.05 0.09 0.00 0.00 0.00 0.01 7 6 0.20 -0.10 0.00 -0.01 0.18 0.00 0.00 0.00 0.21 8 6 -0.03 -0.11 0.00 0.10 0.18 0.00 0.00 0.00 -0.23 9 1 -0.12 -0.26 0.00 0.15 0.27 0.00 0.00 0.00 -0.48 10 1 0.28 -0.23 0.00 -0.07 0.28 0.00 0.00 0.00 0.44 11 35 -0.06 -0.03 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 12 1 0.27 0.30 0.00 -0.05 0.02 0.00 0.00 0.00 -0.43 13 1 -0.12 0.27 0.00 0.14 -0.01 0.00 0.00 0.00 0.46 14 8 -0.03 0.18 0.00 -0.16 -0.08 0.00 0.00 0.00 0.01 15 1 0.24 -0.12 0.00 0.41 -0.11 0.00 0.00 0.00 -0.02 16 1 0.00 -0.28 0.00 -0.06 -0.45 0.01 -0.02 -0.02 -0.02 17 1 0.00 -0.28 0.00 -0.06 -0.45 -0.01 0.02 0.02 -0.02 10 11 12 A" A' A" Frequencies -- 474.6083 498.5155 601.9998 Red. masses -- 3.3809 6.3854 2.4363 Frc consts -- 0.4487 0.9350 0.5202 IR Inten -- 3.0569 12.1211 10.8814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.14 -0.06 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.19 -0.18 0.14 0.00 0.00 0.00 0.27 3 6 0.00 0.00 0.20 0.13 -0.01 0.00 0.00 0.00 -0.13 4 6 0.00 0.00 -0.15 0.12 -0.22 0.00 0.00 0.00 -0.07 5 6 0.00 0.00 -0.04 -0.02 -0.24 0.00 0.00 0.00 0.08 6 6 0.00 0.00 0.30 -0.05 -0.16 0.00 0.00 0.00 -0.12 7 6 0.00 0.00 -0.06 0.03 -0.08 0.00 0.00 0.00 0.07 8 6 0.00 0.00 -0.13 0.20 -0.07 0.00 0.00 0.00 -0.05 9 1 0.00 0.00 -0.42 0.21 -0.05 0.00 0.00 0.00 0.16 10 1 0.00 0.00 -0.35 -0.04 0.03 0.00 0.00 0.00 0.35 11 35 0.00 0.00 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.31 -0.07 -0.34 0.00 0.00 0.00 0.37 13 1 0.00 0.00 -0.47 0.23 -0.39 0.00 0.00 0.00 0.13 14 8 0.00 0.00 -0.06 -0.11 0.34 0.00 0.00 0.00 -0.08 15 1 0.00 0.00 -0.19 0.13 0.01 0.00 0.00 0.00 -0.28 16 1 -0.17 -0.17 -0.09 -0.19 -0.24 0.01 -0.36 -0.30 -0.16 17 1 0.17 0.17 -0.09 -0.19 -0.24 -0.01 0.36 0.30 -0.16 13 14 15 A' A' A" Frequencies -- 613.1427 642.6829 739.2006 Red. masses -- 4.1959 7.0964 3.6430 Frc consts -- 0.9294 1.7270 1.1728 IR Inten -- 10.2754 1.1755 0.7711 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.14 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 2 6 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 0.00 -0.06 3 6 -0.03 0.10 0.00 0.12 0.00 0.00 0.00 0.00 0.28 4 6 -0.12 -0.03 0.00 0.22 0.29 0.00 0.00 0.00 -0.15 5 6 -0.08 -0.04 0.00 -0.22 0.28 0.00 0.00 0.00 0.16 6 6 0.01 -0.14 0.00 -0.13 0.00 0.00 0.00 0.00 -0.25 7 6 0.06 -0.09 0.00 -0.21 -0.29 0.00 0.00 0.00 0.16 8 6 0.04 -0.08 0.00 0.23 -0.28 0.00 0.00 0.00 -0.15 9 1 -0.04 -0.23 0.00 0.29 -0.16 0.00 0.00 0.00 -0.49 10 1 0.04 -0.06 0.00 -0.28 -0.18 0.00 0.00 0.00 0.29 11 35 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.05 0.00 -0.29 0.16 0.00 0.00 0.00 0.30 13 1 -0.06 -0.12 0.00 0.29 0.18 0.00 0.00 0.00 -0.48 14 8 -0.18 -0.15 0.00 0.02 0.01 0.00 0.00 0.00 0.02 15 1 0.70 0.25 0.00 -0.02 -0.01 0.00 0.00 0.00 0.10 16 1 0.20 -0.10 0.01 0.03 0.03 0.00 0.17 0.13 0.06 17 1 0.20 -0.10 -0.01 0.03 0.03 0.00 -0.17 -0.13 0.06 16 17 18 A' A" A" Frequencies -- 759.1410 843.3965 864.9038 Red. masses -- 5.8242 1.3504 1.3176 Frc consts -- 1.9776 0.5660 0.5807 IR Inten -- 25.0747 23.5969 17.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 2 6 -0.08 0.08 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.01 -0.18 0.00 0.00 0.00 -0.07 0.00 0.00 0.06 4 6 0.25 -0.04 0.00 0.00 0.00 0.11 0.00 0.00 0.01 5 6 0.27 -0.06 0.00 0.00 0.00 0.10 0.00 0.00 0.01 6 6 -0.01 0.26 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 7 6 -0.26 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 8 6 -0.23 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 9 1 -0.11 0.18 0.00 0.00 0.00 -0.01 0.00 0.00 0.59 10 1 -0.09 -0.34 0.00 0.00 0.00 -0.04 0.00 0.00 0.77 11 35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.36 0.00 0.00 0.00 -0.70 0.00 0.00 -0.09 13 1 0.14 0.15 0.00 0.00 0.00 -0.67 0.00 0.00 -0.09 14 8 -0.12 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.40 0.18 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 16 1 0.12 0.00 0.01 -0.08 -0.06 -0.03 0.07 0.04 0.02 17 1 0.12 0.00 -0.01 0.08 0.06 -0.03 -0.07 -0.04 0.02 19 20 21 A' A" A" Frequencies -- 968.1791 975.6053 1004.8099 Red. masses -- 2.2725 1.3402 1.3295 Frc consts -- 1.2551 0.7516 0.7908 IR Inten -- 51.6742 0.0417 0.3060 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 2 6 -0.14 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 3 6 -0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 4 6 0.03 0.01 0.00 0.00 0.00 0.12 0.00 0.00 0.00 5 6 -0.04 0.01 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 6 6 -0.02 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 7 6 0.06 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.11 8 6 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.13 9 1 0.06 0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.76 10 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.60 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 -0.01 0.00 0.00 0.00 0.70 0.00 0.00 -0.03 13 1 0.00 0.05 0.00 0.00 0.00 -0.69 0.00 0.00 0.02 14 8 -0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.42 -0.19 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 16 1 0.31 0.47 -0.05 -0.06 -0.03 -0.02 0.10 0.06 0.03 17 1 0.31 0.47 0.05 0.06 0.03 -0.02 -0.10 -0.06 0.03 22 23 24 A' A" A' Frequencies -- 1027.0310 1058.5833 1089.2414 Red. masses -- 4.5670 1.8506 3.8972 Frc consts -- 2.8382 1.2218 2.7243 IR Inten -- 37.0297 1.4764 22.1814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.00 0.00 0.16 -0.01 0.09 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 -0.21 -0.04 -0.06 0.00 3 6 0.01 -0.06 0.00 0.00 0.00 0.07 -0.01 -0.16 0.00 4 6 0.29 0.10 0.00 0.00 0.00 -0.03 -0.06 -0.10 0.00 5 6 -0.19 0.03 0.00 0.00 0.00 0.00 -0.19 0.07 0.00 6 6 0.01 -0.22 0.00 0.00 0.00 0.00 -0.02 0.33 0.00 7 6 0.18 0.04 0.00 0.00 0.00 0.01 0.20 0.08 0.00 8 6 -0.31 0.09 0.00 0.00 0.00 -0.03 0.07 -0.09 0.00 9 1 -0.42 -0.11 0.00 0.00 0.00 0.19 -0.02 -0.29 0.00 10 1 0.30 -0.16 0.00 0.00 0.00 -0.07 0.38 -0.18 0.00 11 35 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 -0.28 -0.15 0.00 0.00 0.00 -0.03 -0.39 -0.24 0.00 13 1 0.43 -0.11 0.00 0.00 0.00 0.14 0.02 -0.25 0.00 14 8 0.01 0.00 0.00 0.00 0.00 0.04 0.02 0.02 0.00 15 1 0.19 0.09 0.00 0.00 0.00 -0.32 0.35 0.18 0.00 16 1 -0.04 -0.11 0.02 -0.52 -0.29 -0.15 -0.03 -0.15 0.04 17 1 -0.04 -0.11 -0.02 0.52 0.29 -0.15 -0.03 -0.15 -0.04 25 26 27 A' A' A' Frequencies -- 1100.8216 1140.5313 1211.6685 Red. masses -- 1.9251 1.3409 1.1502 Frc consts -- 1.3745 1.0277 0.9950 IR Inten -- 14.7682 6.7294 19.3076 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 2 6 0.05 0.09 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.19 0.00 0.05 0.00 0.00 0.01 0.01 0.00 4 6 0.04 -0.01 0.00 -0.03 -0.08 0.00 0.02 -0.06 0.00 5 6 -0.01 -0.06 0.00 -0.05 0.06 0.00 0.02 0.05 0.00 6 6 -0.01 0.12 0.00 0.05 0.02 0.00 0.00 0.01 0.00 7 6 0.02 -0.04 0.00 -0.02 -0.07 0.00 -0.03 0.04 0.00 8 6 -0.04 -0.03 0.00 -0.03 0.07 0.00 -0.02 -0.03 0.00 9 1 -0.27 -0.44 0.00 0.20 0.49 0.00 -0.24 -0.42 0.00 10 1 0.14 -0.23 0.00 0.24 -0.50 0.00 -0.22 0.35 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.17 -0.35 0.00 0.12 0.38 0.00 0.26 0.49 0.00 13 1 0.18 -0.24 0.00 0.17 -0.42 0.00 0.26 -0.45 0.00 14 8 -0.02 -0.03 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 15 1 -0.46 -0.23 0.00 -0.11 -0.05 0.00 0.03 0.02 0.00 16 1 0.03 0.18 -0.06 0.02 0.05 -0.01 0.01 -0.01 0.01 17 1 0.03 0.18 0.06 0.02 0.05 0.01 0.01 -0.01 -0.01 28 29 30 A' A' A' Frequencies -- 1289.6726 1336.3218 1348.1061 Red. masses -- 3.6029 1.3535 7.4640 Frc consts -- 3.5307 1.4241 7.9922 IR Inten -- 207.4698 1.8352 6.8660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 2 6 0.14 0.32 0.00 0.01 0.01 0.00 -0.04 -0.07 0.00 3 6 0.05 -0.27 0.00 -0.05 0.00 0.00 0.43 0.02 0.00 4 6 0.01 -0.05 0.00 -0.03 0.05 0.00 -0.16 0.17 0.00 5 6 -0.06 0.06 0.00 -0.01 0.01 0.00 -0.19 -0.24 0.00 6 6 0.01 0.00 0.00 0.14 0.01 0.00 0.32 0.01 0.00 7 6 0.04 0.06 0.00 -0.01 -0.01 0.00 -0.20 0.22 0.00 8 6 -0.04 -0.07 0.00 -0.03 -0.06 0.00 -0.13 -0.17 0.00 9 1 0.03 0.04 0.00 0.22 0.39 0.00 -0.17 -0.25 0.00 10 1 -0.12 0.34 0.00 -0.29 0.45 0.00 0.12 -0.30 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.29 0.00 -0.24 -0.40 0.00 0.07 0.25 0.00 13 1 -0.20 0.30 0.00 0.26 -0.44 0.00 -0.20 0.23 0.00 14 8 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 15 1 -0.51 -0.24 0.00 -0.06 -0.01 0.00 0.15 0.03 0.00 16 1 -0.15 0.08 -0.15 -0.02 -0.03 -0.01 0.08 0.08 0.04 17 1 -0.15 0.08 0.15 -0.02 -0.03 0.01 0.08 0.08 -0.04 31 32 33 A' A' A' Frequencies -- 1412.8565 1442.3404 1499.1656 Red. masses -- 1.3463 2.7381 1.0577 Frc consts -- 1.5833 3.3561 1.4006 IR Inten -- 30.2645 41.8080 10.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.09 0.00 -0.05 -0.03 0.00 0.02 -0.05 0.00 2 6 -0.02 -0.04 0.00 0.02 0.06 0.00 -0.02 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.15 -0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.04 0.00 0.04 0.16 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.00 0.02 -0.17 0.00 0.00 -0.01 0.00 6 6 -0.02 0.00 0.00 -0.13 0.01 0.00 0.00 0.01 0.00 7 6 -0.01 0.04 0.00 0.04 0.16 0.00 0.00 -0.01 0.00 8 6 0.01 -0.02 0.00 0.03 -0.17 0.00 0.00 0.00 0.00 9 1 0.03 0.00 0.00 0.31 0.30 0.00 0.01 0.02 0.00 10 1 0.09 -0.11 0.00 0.30 -0.23 0.00 -0.01 0.02 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 0.07 0.00 0.34 0.37 0.00 0.01 0.02 0.00 13 1 0.05 -0.04 0.00 0.31 -0.27 0.00 0.01 -0.01 0.00 14 8 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 15 1 -0.50 -0.08 0.00 0.15 0.02 0.00 0.42 0.07 0.00 16 1 -0.39 -0.37 -0.23 0.13 0.12 0.08 -0.39 0.34 -0.37 17 1 -0.39 -0.37 0.23 0.13 0.12 -0.08 -0.39 0.34 0.37 34 35 36 A" A' A' Frequencies -- 1508.7170 1531.5938 1619.4581 Red. masses -- 1.0479 2.2500 6.9988 Frc consts -- 1.4053 3.1097 10.8147 IR Inten -- 9.9815 9.1239 16.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 -0.02 0.00 -0.04 0.00 0.04 -0.06 0.00 3 6 0.00 0.00 0.00 0.02 0.13 0.00 0.37 0.02 0.00 4 6 0.00 0.00 0.00 0.09 -0.06 0.00 -0.23 0.09 0.00 5 6 0.00 0.00 0.00 -0.10 -0.11 0.00 0.25 0.14 0.00 6 6 0.00 0.00 0.00 -0.02 0.12 0.00 -0.36 -0.04 0.00 7 6 0.00 0.00 0.00 0.12 -0.13 0.00 0.21 -0.04 0.00 8 6 0.00 0.00 0.00 -0.10 -0.06 0.00 -0.22 -0.16 0.00 9 1 0.00 0.00 0.00 0.13 0.39 0.00 0.04 0.32 0.00 10 1 0.00 0.00 0.00 -0.23 0.46 0.00 0.06 0.24 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.19 0.43 0.00 -0.02 -0.38 0.00 13 1 0.00 0.00 -0.01 -0.19 0.43 0.00 0.03 -0.37 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.00 15 1 0.00 0.00 0.73 -0.03 0.00 0.00 0.03 0.00 0.00 16 1 -0.03 -0.48 0.06 0.01 -0.05 0.02 -0.05 0.02 -0.04 17 1 0.03 0.48 0.06 0.01 -0.05 -0.02 -0.05 0.02 0.04 37 38 39 A' A' A' Frequencies -- 1642.9327 1779.9014 3053.6909 Red. masses -- 5.5423 10.7649 1.0385 Frc consts -- 8.8142 20.0933 5.7059 IR Inten -- 110.0283 169.7739 2.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 0.01 0.00 0.05 0.01 0.00 2 6 -0.03 0.04 0.00 0.67 -0.31 0.00 0.00 0.00 0.00 3 6 0.05 -0.21 0.00 -0.10 -0.02 0.00 0.00 0.00 0.00 4 6 -0.12 0.31 0.00 0.01 0.04 0.00 0.00 0.00 0.00 5 6 -0.03 -0.25 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 6 6 -0.03 0.12 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.08 -0.28 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 6 0.06 0.30 0.00 0.06 0.04 0.00 0.00 0.00 0.00 9 1 -0.29 -0.30 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 10 1 -0.24 0.22 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.21 0.17 0.00 0.02 0.04 0.00 0.00 0.00 0.00 13 1 0.29 -0.38 0.00 0.06 -0.03 0.00 0.02 0.01 0.00 14 8 0.01 -0.01 0.00 -0.43 0.21 0.00 0.00 0.00 0.00 15 1 -0.03 -0.01 0.00 0.29 0.07 0.00 0.10 -0.36 0.00 16 1 0.02 0.02 0.00 -0.18 0.00 -0.10 -0.36 0.13 0.53 17 1 0.02 0.02 0.00 -0.18 0.00 0.10 -0.36 0.13 -0.53 40 41 42 A" A' A' Frequencies -- 3112.9119 3171.1770 3209.4185 Red. masses -- 1.1000 1.1011 1.0880 Frc consts -- 6.2805 6.5238 6.6027 IR Inten -- 9.2641 11.2667 5.4578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.04 0.08 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.36 -0.19 0.00 13 1 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.78 -0.46 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.23 -0.90 0.00 -0.01 0.02 0.00 16 1 0.40 -0.15 -0.56 0.13 -0.04 -0.21 -0.01 0.00 0.02 17 1 -0.40 0.15 -0.56 0.13 -0.04 0.21 -0.01 0.00 -0.02 43 44 45 A' A' A' Frequencies -- 3220.3458 3228.5843 3232.8652 Red. masses -- 1.0881 1.0942 1.0947 Frc consts -- 6.6485 6.7203 6.7411 IR Inten -- 0.1435 4.3028 2.0187 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.04 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.03 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.00 8 6 0.05 -0.03 0.00 -0.01 0.01 0.00 -0.06 0.03 0.00 9 1 -0.58 0.32 0.00 0.10 -0.06 0.00 0.64 -0.36 0.00 10 1 0.63 0.39 0.00 0.09 0.06 0.00 0.56 0.35 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 0.00 0.79 -0.43 0.00 -0.13 0.07 0.00 13 1 -0.05 -0.03 0.00 0.34 0.21 0.00 -0.06 -0.04 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 491.817974903.317015383.89318 X -0.02072 0.99979 0.00000 Y 0.99979 0.02072 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17611 0.01766 0.01609 Rotational constants (GHZ): 3.66953 0.36807 0.33521 Zero-point vibrational energy 337033.8 (Joules/Mol) 80.55301 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.67 113.35 223.14 238.33 354.08 (Kelvin) 357.74 410.35 606.28 608.18 682.85 717.25 866.14 882.17 924.68 1063.54 1092.23 1213.46 1244.40 1392.99 1403.68 1445.70 1477.67 1523.06 1567.17 1583.83 1640.97 1743.32 1855.55 1922.67 1939.62 2032.78 2075.20 2156.96 2170.70 2203.62 2330.04 2363.81 2560.88 4393.57 4478.78 4562.61 4617.63 4633.35 4645.21 4651.37 Zero-point correction= 0.128369 (Hartree/Particle) Thermal correction to Energy= 0.137589 Thermal correction to Enthalpy= 0.138533 Thermal correction to Gibbs Free Energy= 0.092468 Sum of electronic and zero-point Energies= -2955.872083 Sum of electronic and thermal Energies= -2955.862864 Sum of electronic and thermal Enthalpies= -2955.861920 Sum of electronic and thermal Free Energies= -2955.907985 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.338 33.707 96.953 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.941 Vibrational 84.561 27.745 24.258 Vibration 1 0.598 1.968 4.154 Vibration 2 0.600 1.963 3.921 Vibration 3 0.620 1.897 2.609 Vibration 4 0.624 1.885 2.484 Vibration 5 0.661 1.769 1.758 Vibration 6 0.662 1.765 1.740 Vibration 7 0.683 1.701 1.502 Vibration 8 0.784 1.424 0.887 Vibration 9 0.785 1.421 0.883 Vibration 10 0.831 1.306 0.725 Vibration 11 0.854 1.253 0.662 Vibration 12 0.960 1.028 0.446 Vibration 13 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.293725D-42 -42.532059 -97.933684 Total V=0 0.326313D+17 16.513634 38.024048 Vib (Bot) 0.207994D-56 -56.681948 -130.515009 Vib (Bot) 1 0.294766D+01 0.469477 1.081012 Vib (Bot) 2 0.261463D+01 0.417411 0.961124 Vib (Bot) 3 0.130547D+01 0.115767 0.266564 Vib (Bot) 4 0.121829D+01 0.085751 0.197450 Vib (Bot) 5 0.794532D+00 -0.099888 -0.230002 Vib (Bot) 6 0.785451D+00 -0.104881 -0.241497 Vib (Bot) 7 0.672245D+00 -0.172473 -0.397133 Vib (Bot) 8 0.416252D+00 -0.380643 -0.876463 Vib (Bot) 9 0.414536D+00 -0.382438 -0.880596 Vib (Bot) 10 0.354014D+00 -0.450980 -1.038419 Vib (Bot) 11 0.330119D+00 -0.481329 -1.108302 Vib (Bot) 12 0.247529D+00 -0.606374 -1.396227 Vib (Bot) 13 0.240234D+00 -0.619365 -1.426140 Vib (V=0) 0.231071D+03 2.363745 5.442723 Vib (V=0) 1 0.348977D+01 0.542796 1.249835 Vib (V=0) 2 0.316201D+01 0.499963 1.151208 Vib (V=0) 3 0.189795D+01 0.278284 0.640773 Vib (V=0) 4 0.181690D+01 0.259332 0.597134 Vib (V=0) 5 0.143877D+01 0.157990 0.363786 Vib (V=0) 6 0.143109D+01 0.155668 0.358438 Vib (V=0) 7 0.133780D+01 0.126392 0.291028 Vib (V=0) 8 0.115059D+01 0.060920 0.140274 Vib (V=0) 9 0.114949D+01 0.060506 0.139320 Vib (V=0) 10 0.111264D+01 0.046354 0.106734 Vib (V=0) 11 0.109915D+01 0.041056 0.094536 Vib (V=0) 12 0.105792D+01 0.024451 0.056301 Vib (V=0) 13 0.105472D+01 0.023137 0.053274 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039348 18.511282 Rotational 0.128986D+07 6.110542 14.070042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014546 0.000000000 -0.000016423 2 6 0.000050737 0.000000000 0.000026440 3 6 -0.000156245 0.000000000 -0.000048238 4 6 0.000127481 0.000000000 0.000064285 5 6 -0.000373496 0.000000000 -0.000097711 6 6 0.000031764 0.000000000 -0.000010561 7 6 -0.000164439 0.000000000 -0.000247386 8 6 0.000045813 0.000000000 0.000035300 9 1 -0.000003802 0.000000000 0.000001054 10 1 0.000036211 0.000000000 0.000037801 11 35 0.000315894 0.000000000 0.000210855 12 1 0.000055082 0.000000000 0.000033132 13 1 0.000006102 0.000000000 -0.000014290 14 8 0.000004025 0.000000000 0.000025649 15 1 0.000000807 0.000000000 0.000004144 16 1 0.000004760 -0.000001536 -0.000002026 17 1 0.000004760 0.000001536 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373496 RMS 0.000093385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379525 RMS 0.000062072 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 --- 0.00169 0.00587 0.01552 0.01782 0.01829 Eigenvalues --- 0.02195 0.02352 0.02613 0.02726 0.02850 Eigenvalues --- 0.03075 0.03516 0.05782 0.05796 0.11175 Eigenvalues --- 0.11536 0.11938 0.12491 0.12739 0.13243 Eigenvalues --- 0.13505 0.14658 0.17627 0.19001 0.19266 Eigenvalues --- 0.20400 0.21876 0.23702 0.25591 0.29632 Eigenvalues --- 0.32117 0.33679 0.33743 0.34738 0.35528 Eigenvalues --- 0.36611 0.36785 0.36944 0.37270 0.42302 Eigenvalues --- 0.42493 0.46655 0.46968 0.51277 0.83883 Angle between quadratic step and forces= 8.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030823 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.01D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87163 0.00001 0.00000 0.00005 0.00005 2.87168 R2 2.06199 0.00000 0.00000 0.00000 0.00000 2.06198 R3 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R4 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 R5 2.83481 -0.00009 0.00000 -0.00033 -0.00033 2.83448 R6 2.30809 0.00001 0.00000 0.00002 0.00002 2.30811 R7 2.65001 0.00002 0.00000 0.00012 0.00012 2.65013 R8 2.65264 -0.00002 0.00000 -0.00002 -0.00002 2.65262 R9 2.63466 -0.00009 0.00000 -0.00031 -0.00031 2.63436 R10 2.05127 0.00001 0.00000 0.00004 0.00004 2.05132 R11 2.63396 0.00004 0.00000 0.00009 0.00009 2.63405 R12 2.04924 0.00003 0.00000 0.00013 0.00013 2.04938 R13 2.63872 0.00004 0.00000 0.00005 0.00005 2.63877 R14 3.60511 0.00038 0.00000 0.00164 0.00164 3.60675 R15 2.62711 -0.00003 0.00000 -0.00011 -0.00011 2.62700 R16 2.04950 0.00004 0.00000 0.00014 0.00014 2.04964 R17 2.05052 0.00000 0.00000 0.00001 0.00001 2.05053 A1 1.89589 -0.00001 0.00000 -0.00001 -0.00001 1.89588 A2 1.93956 0.00000 0.00000 -0.00001 -0.00001 1.93955 A3 1.93956 0.00000 0.00000 -0.00001 -0.00001 1.93955 A4 1.90721 0.00000 0.00000 0.00003 0.00003 1.90725 A5 1.90721 0.00000 0.00000 0.00003 0.00003 1.90725 A6 1.87405 0.00000 0.00000 -0.00003 -0.00003 1.87402 A7 2.07542 -0.00002 0.00000 -0.00007 -0.00007 2.07535 A8 2.10566 0.00004 0.00000 0.00013 0.00013 2.10579 A9 2.10211 -0.00002 0.00000 -0.00006 -0.00006 2.10205 A10 2.14581 0.00003 0.00000 0.00013 0.00013 2.14595 A11 2.06197 0.00004 0.00000 0.00021 0.00021 2.06217 A12 2.07540 -0.00007 0.00000 -0.00034 -0.00034 2.07507 A13 2.10848 0.00002 0.00000 0.00009 0.00009 2.10857 A14 2.10344 -0.00001 0.00000 0.00004 0.00004 2.10348 A15 2.07126 -0.00002 0.00000 -0.00013 -0.00013 2.07114 A16 2.07683 0.00013 0.00000 0.00051 0.00051 2.07734 A17 2.10797 -0.00001 0.00000 0.00013 0.00013 2.10810 A18 2.09839 -0.00012 0.00000 -0.00064 -0.00064 2.09775 A19 2.11863 -0.00021 0.00000 -0.00081 -0.00081 2.11782 A20 2.08162 0.00013 0.00000 0.00054 0.00054 2.08216 A21 2.08294 0.00008 0.00000 0.00027 0.00027 2.08321 A22 2.07592 0.00012 0.00000 0.00051 0.00051 2.07643 A23 2.09712 -0.00010 0.00000 -0.00047 -0.00047 2.09665 A24 2.11014 -0.00002 0.00000 -0.00004 -0.00004 2.11010 A25 2.11110 0.00001 0.00000 0.00004 0.00004 2.11114 A26 2.06439 0.00000 0.00000 0.00006 0.00006 2.06445 A27 2.10770 0.00000 0.00000 -0.00010 -0.00010 2.10760 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 -1.04291 0.00000 0.00000 0.00003 0.00003 -1.04288 D4 2.09868 0.00000 0.00000 0.00003 0.00003 2.09871 D5 1.04291 0.00000 0.00000 -0.00003 -0.00003 1.04288 D6 -2.09868 0.00000 0.00000 -0.00003 -0.00003 -2.09871 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-6.310395D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5001 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.2214 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4037 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3942 -DE/DX = -0.0001 ! ! R10 R(4,13) 1.0855 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3964 -DE/DX = 0.0 ! ! R14 R(6,11) 1.9077 -DE/DX = 0.0004 ! ! R15 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6264 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.1284 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.1284 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.2753 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.2753 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.3751 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.913 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.6452 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.4418 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9461 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.142 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.9119 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 120.8072 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.5182 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.6746 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9935 -DE/DX = 0.0001 ! ! A17 A(4,5,12) 120.7778 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.2287 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 121.3888 -DE/DX = -0.0002 ! ! A20 A(5,6,11) 119.2678 -DE/DX = 0.0001 ! ! A21 A(7,6,11) 119.3434 -DE/DX = 0.0001 ! ! A22 A(6,7,8) 118.9415 -DE/DX = 0.0001 ! ! A23 A(6,7,10) 120.1563 -DE/DX = -0.0001 ! ! A24 A(8,7,10) 120.9022 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.9571 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2808 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.7621 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.7543 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.2457 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.7543 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.2457 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C8H7Br1O1\BESSELMAN\28-Apr- 2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C8H7OBr 4'-bromoacetophenone\\0,1\C,-0.0269757271,0.,-0.018255 6044\C,-0.0257957573,0.,1.5013467512\C,1.2879032719,0.,2.2256055914\C, 2.5239476184,0.,1.5632495889\C,3.7189215433,0.,2.2814713605\C,3.669940 5938,0.,3.6744409154\C,2.4531189064,0.,4.3593835116\C,1.2701053027,0., 3.6292086545\H,0.3080955215,0.,4.1311598656\H,2.4383297786,0.,5.443832 1637\Br,5.3003439326,0.,4.6650260934\H,4.6744858207,0.,1.7687838314\H, 2.5681304996,0.,0.478661459\O,-1.0761195211,0.,2.1247283819\H,-1.06124 98013,0.,-0.3659646758\H,0.4879769344,0.8836830375,-0.4139548075\H,0.4 879769344,-0.8836830375,-0.4139548075\\Version=EM64L-G09RevD.01\State= 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 8 minutes 25.6 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 28 09:29:49 2017.