Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567362/Gau-17379.inp" -scrdir="/scratch/webmo-5066/567362/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; ------------------------------ Br-Grignard product (C7H5O2Br) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 O 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 O 9 B11 4 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 Br 1 B14 2 A13 3 D12 0 Variables: B1 1.39387 B2 1.39269 B3 1.39867 B4 1.39809 B5 1.39463 B6 1.08424 B7 1.08499 B8 1.48485 B9 1.35868 B10 0.97224 B11 1.2129 B12 1.08393 B13 1.08427 B14 1.8945 A1 119.48056 A2 119.97539 A3 120.02054 A4 120.99935 A5 120.11849 A6 119.03528 A7 122.04781 A8 112.59092 A9 105.56508 A10 124.83134 A11 120.04517 A12 120.07145 A13 119.49142 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 estimate D2E/DX2 ! ! R2 R(1,6) 1.3946 estimate D2E/DX2 ! ! R3 R(1,15) 1.8945 estimate D2E/DX2 ! ! R4 R(2,3) 1.3927 estimate D2E/DX2 ! ! R5 R(2,14) 1.0843 estimate D2E/DX2 ! ! R6 R(3,4) 1.3987 estimate D2E/DX2 ! ! R7 R(3,13) 1.0839 estimate D2E/DX2 ! ! R8 R(4,5) 1.3981 estimate D2E/DX2 ! ! R9 R(4,9) 1.4848 estimate D2E/DX2 ! ! R10 R(5,6) 1.3912 estimate D2E/DX2 ! ! R11 R(5,8) 1.085 estimate D2E/DX2 ! ! R12 R(6,7) 1.0842 estimate D2E/DX2 ! ! R13 R(9,10) 1.3587 estimate D2E/DX2 ! ! R14 R(9,12) 1.2129 estimate D2E/DX2 ! ! R15 R(10,11) 0.9722 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9994 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.4914 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.5092 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.4806 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0714 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.448 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9754 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.0452 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.9794 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0205 estimate D2E/DX2 ! ! A11 A(3,4,9) 122.0478 estimate D2E/DX2 ! ! A12 A(5,4,9) 117.9317 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1962 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.0353 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.7685 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.328 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.1185 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.5536 estimate D2E/DX2 ! ! A19 A(4,9,10) 112.5909 estimate D2E/DX2 ! ! A20 A(4,9,12) 124.8313 estimate D2E/DX2 ! ! A21 A(10,9,12) 122.5777 estimate D2E/DX2 ! ! A22 A(9,10,11) 105.5651 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,9,12) 180.0 estimate D2E/DX2 ! ! D23 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D24 D(5,4,9,12) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(12,9,10,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 77 maximum allowed number of steps= 100. 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 1.393866 3 6 0 1.212369 0.000000 2.079248 4 6 0 2.416957 0.000000 1.368444 5 6 0 2.404183 0.000000 -0.029586 6 6 0 1.195443 0.000000 -0.718276 7 1 0 1.178775 0.000000 -1.802386 8 1 0 3.347966 0.000000 -0.564832 9 6 0 3.735133 0.000000 2.051958 10 8 0 3.621034 0.000000 3.405843 11 1 0 4.532398 0.000000 3.744456 12 8 0 4.808429 0.000000 1.487018 13 1 0 1.223050 0.000000 3.163122 14 1 0 -0.938329 0.000000 1.937172 15 35 0 -1.649031 0.000000 -0.932651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393866 0.000000 3 C 2.406888 1.392691 0.000000 4 C 2.777467 2.417091 1.398670 0.000000 5 C 2.404365 2.793978 2.422314 1.398088 0.000000 6 C 1.394634 2.426979 2.797576 2.417953 1.391167 7 H 2.153626 3.406690 3.881780 3.404006 2.155098 8 H 3.395278 3.878837 3.398814 2.145771 1.084995 9 C 4.261660 3.792664 2.522911 1.484850 2.470679 10 O 4.971082 4.142456 2.749822 2.366601 3.644572 11 H 5.879080 5.105674 3.714231 3.181277 4.332747 12 O 5.033112 4.809332 3.644501 2.394410 2.842620 13 H 3.391341 2.150841 1.083926 2.155524 3.404183 14 H 2.152463 1.084271 2.155386 3.403146 3.878212 15 Br 1.894502 2.851663 4.154412 4.671969 4.152598 6 7 8 9 10 6 C 0.000000 7 H 1.084238 0.000000 8 H 2.157985 2.497385 0.000000 9 C 3.758221 4.625034 2.645277 0.000000 10 O 4.784543 5.752416 3.980054 1.358684 0.000000 11 H 5.572365 6.481840 4.469099 1.870877 0.972236 12 O 4.232847 4.898426 2.518540 1.212899 2.256501 13 H 3.881496 4.965706 4.291027 2.746861 2.410237 14 H 3.406522 4.297258 4.963099 4.674871 4.790072 15 Br 2.852540 2.958534 5.010515 6.156063 6.826134 11 12 13 14 15 11 H 0.000000 12 O 2.274251 0.000000 13 H 3.360020 3.957811 0.000000 14 H 5.761522 5.764362 2.484857 0.000000 15 Br 7.751476 6.895911 5.002420 2.956515 0.000000 Stoichiometry C7H5BrO2 Framework group CS[SG(C7H5BrO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.004175 0.000000 2 6 0 -1.201786 0.298078 0.000000 3 6 0 -1.178565 -1.094419 0.000000 4 6 0 0.044502 -1.772935 0.000000 5 6 0 1.243407 -1.053715 0.000000 6 6 0 1.224876 0.337329 0.000000 7 1 0 2.151148 0.900883 0.000000 8 1 0 2.182990 -1.596299 0.000000 9 6 0 0.122932 -3.255712 0.000000 10 8 0 -1.102182 -3.843180 0.000000 11 1 0 -0.932459 -4.800487 0.000000 12 8 0 1.153726 -3.894920 0.000000 13 1 0 -2.107666 -1.652691 0.000000 14 1 0 -2.145556 0.831877 0.000000 15 35 0 -0.031229 2.898420 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8607807 0.3678090 0.3358164 Standard basis: CC-pVTZ (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 259 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 691.1389415287 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.27D-05 NBF= 259 124 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 259 124 ExpMin= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -2994.45678138 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0019 ********************************************************************** 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') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (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 -- -485.38799 -63.37595 -57.19640 -57.19410 -57.19399 Alpha occ. eigenvalues -- -19.68248 -19.62708 -10.69208 -10.62343 -10.57813 Alpha occ. eigenvalues -- -10.57562 -10.57346 -10.57327 -10.57256 -9.04032 Alpha occ. eigenvalues -- -6.86331 -6.85457 -6.85422 -2.89721 -2.89406 Alpha occ. eigenvalues -- -2.89369 -2.88565 -2.88564 -1.24416 -1.14925 Alpha occ. eigenvalues -- -1.00024 -0.92367 -0.87377 -0.84948 -0.75205 Alpha occ. eigenvalues -- -0.72265 -0.68041 -0.62419 -0.59317 -0.55192 Alpha occ. eigenvalues -- -0.54896 -0.54799 -0.53486 -0.51676 -0.48756 Alpha occ. eigenvalues -- -0.47610 -0.43586 -0.43324 -0.41285 -0.38996 Alpha occ. eigenvalues -- -0.37209 -0.36096 -0.33617 -0.31337 Alpha virt. eigenvalues -- -0.03663 -0.00305 0.02703 0.06500 0.07858 Alpha virt. eigenvalues -- 0.08870 0.09739 0.12048 0.14514 0.18462 Alpha virt. eigenvalues -- 0.19814 0.22839 0.23516 0.25461 0.25751 Alpha virt. eigenvalues -- 0.26188 0.27403 0.27593 0.29386 0.30478 Alpha virt. eigenvalues -- 0.32028 0.32899 0.33068 0.33368 0.33540 Alpha virt. eigenvalues -- 0.35773 0.36728 0.37963 0.38362 0.39610 Alpha virt. eigenvalues -- 0.40222 0.41048 0.42031 0.42950 0.43642 Alpha virt. eigenvalues -- 0.45590 0.45619 0.47240 0.48092 0.48715 Alpha virt. eigenvalues -- 0.49480 0.51087 0.53196 0.53238 0.53785 Alpha virt. eigenvalues -- 0.58564 0.60094 0.60674 0.60852 0.62725 Alpha virt. eigenvalues -- 0.63478 0.63538 0.65459 0.65932 0.66300 Alpha virt. eigenvalues -- 0.69496 0.69511 0.72248 0.73634 0.75289 Alpha virt. eigenvalues -- 0.76318 0.76660 0.78321 0.78798 0.79144 Alpha virt. eigenvalues -- 0.81247 0.82426 0.84989 0.87462 0.87824 Alpha virt. eigenvalues -- 0.88608 0.89245 0.89830 0.91285 0.94023 Alpha virt. eigenvalues -- 0.95987 0.96209 0.99043 1.00574 1.03256 Alpha virt. eigenvalues -- 1.04235 1.05438 1.08704 1.08875 1.11844 Alpha virt. eigenvalues -- 1.13402 1.15511 1.17617 1.19364 1.22995 Alpha virt. eigenvalues -- 1.23320 1.24268 1.27832 1.28062 1.29905 Alpha virt. eigenvalues -- 1.30412 1.32222 1.33524 1.35539 1.36575 Alpha virt. eigenvalues -- 1.38577 1.40332 1.42582 1.44248 1.46755 Alpha virt. eigenvalues -- 1.47788 1.48996 1.50281 1.51497 1.52819 Alpha virt. eigenvalues -- 1.54502 1.55197 1.59923 1.60294 1.61244 Alpha virt. eigenvalues -- 1.63976 1.65499 1.69929 1.69998 1.70407 Alpha virt. eigenvalues -- 1.72769 1.75990 1.77241 1.78244 1.80493 Alpha virt. eigenvalues -- 1.84049 1.84584 1.89820 1.91771 1.93051 Alpha virt. eigenvalues -- 1.94557 1.96921 1.97725 1.99990 2.02915 Alpha virt. eigenvalues -- 2.04418 2.06869 2.09169 2.10970 2.12291 Alpha virt. eigenvalues -- 2.14685 2.14868 2.16509 2.20326 2.21745 Alpha virt. eigenvalues -- 2.26250 2.27237 2.28276 2.29872 2.31638 Alpha virt. eigenvalues -- 2.36042 2.36476 2.38014 2.39934 2.40506 Alpha virt. eigenvalues -- 2.44402 2.45569 2.47597 2.49218 2.50442 Alpha virt. eigenvalues -- 2.53062 2.53150 2.57097 2.63059 2.64083 Alpha virt. eigenvalues -- 2.65626 2.65828 2.66560 2.68339 2.70697 Alpha virt. eigenvalues -- 2.73335 2.75923 2.76656 2.77310 2.77873 Alpha virt. eigenvalues -- 2.78606 2.80810 2.84834 2.86177 2.87435 Alpha virt. eigenvalues -- 2.90787 2.93599 2.93951 2.94736 2.94808 Alpha virt. eigenvalues -- 2.98864 2.99879 3.02306 3.02614 3.04677 Alpha virt. eigenvalues -- 3.05478 3.06858 3.07540 3.08516 3.08967 Alpha virt. eigenvalues -- 3.10250 3.10993 3.12044 3.13377 3.14304 Alpha virt. eigenvalues -- 3.17022 3.17328 3.18280 3.18723 3.23895 Alpha virt. eigenvalues -- 3.24810 3.24837 3.29724 3.30554 3.30739 Alpha virt. eigenvalues -- 3.31773 3.32380 3.34033 3.34827 3.35179 Alpha virt. eigenvalues -- 3.40572 3.40831 3.43047 3.43948 3.45193 Alpha virt. eigenvalues -- 3.48162 3.52610 3.53359 3.56454 3.56499 Alpha virt. eigenvalues -- 3.60551 3.64678 3.64699 3.66295 3.68300 Alpha virt. eigenvalues -- 3.70731 3.71700 3.75896 3.76703 3.77201 Alpha virt. eigenvalues -- 3.79099 3.79663 3.80576 3.81147 3.82768 Alpha virt. eigenvalues -- 3.83440 3.87774 3.88837 3.90503 3.95421 Alpha virt. eigenvalues -- 3.99056 4.01040 4.01382 4.02304 4.06634 Alpha virt. eigenvalues -- 4.07708 4.11133 4.11806 4.12454 4.13412 Alpha virt. eigenvalues -- 4.17272 4.17416 4.19982 4.22231 4.23118 Alpha virt. eigenvalues -- 4.25023 4.26383 4.28324 4.29501 4.31535 Alpha virt. eigenvalues -- 4.31812 4.32380 4.37961 4.40011 4.45182 Alpha virt. eigenvalues -- 4.48840 4.51621 4.59327 4.63003 4.64222 Alpha virt. eigenvalues -- 4.66341 4.70816 4.71036 4.73053 4.74179 Alpha virt. eigenvalues -- 4.83469 4.85110 4.93648 4.96730 4.96769 Alpha virt. eigenvalues -- 4.98989 5.03898 5.07019 5.10958 5.15985 Alpha virt. eigenvalues -- 5.19693 5.21162 5.23612 5.29354 5.30974 Alpha virt. eigenvalues -- 5.39313 5.48693 5.51034 5.51412 5.58164 Alpha virt. eigenvalues -- 5.69614 5.71326 5.82469 5.82874 5.86772 Alpha virt. eigenvalues -- 5.90749 6.11440 6.13508 6.18306 6.22168 Alpha virt. eigenvalues -- 6.32728 6.40298 6.41216 6.43985 6.56274 Alpha virt. eigenvalues -- 6.60709 6.68862 6.72998 6.84140 6.84546 Alpha virt. eigenvalues -- 6.94674 7.02302 7.14943 7.29062 7.41488 Alpha virt. eigenvalues -- 8.22287 10.56365 11.78212 12.19252 12.36786 Alpha virt. eigenvalues -- 12.71914 13.17561 13.53569 15.20097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.039492 0.444946 -0.052623 -0.045638 -0.045883 0.432340 2 C 0.444946 5.001239 0.489349 -0.069096 -0.017182 -0.057041 3 C -0.052623 0.489349 4.941848 0.378065 -0.076743 -0.023828 4 C -0.045638 -0.069096 0.378065 5.667177 0.384638 -0.061016 5 C -0.045883 -0.017182 -0.076743 0.384638 4.979447 0.476831 6 C 0.432340 -0.057041 -0.023828 -0.061016 0.476831 5.023615 7 H -0.054650 0.007443 -0.001504 0.007684 -0.041009 0.428484 8 H 0.006270 -0.000349 0.003207 -0.058722 0.425978 -0.035702 9 C -0.002557 0.004284 0.001024 0.196134 -0.059592 0.009506 10 O 0.000034 0.001588 0.027701 -0.150931 0.006289 -0.000049 11 H 0.000018 -0.000052 -0.003296 0.028730 -0.000864 -0.000018 12 O -0.000185 0.000031 0.004419 -0.158929 0.021510 0.003125 13 H 0.006178 -0.041250 0.424924 -0.049199 0.003871 -0.000711 14 H -0.054093 0.425894 -0.038568 0.007646 -0.001652 0.007653 15 Br 0.312122 -0.076652 0.008312 -0.001125 0.008359 -0.077278 7 8 9 10 11 12 1 C -0.054650 0.006270 -0.002557 0.000034 0.000018 -0.000185 2 C 0.007443 -0.000349 0.004284 0.001588 -0.000052 0.000031 3 C -0.001504 0.003207 0.001024 0.027701 -0.003296 0.004419 4 C 0.007684 -0.058722 0.196134 -0.150931 0.028730 -0.158929 5 C -0.041009 0.425978 -0.059592 0.006289 -0.000864 0.021510 6 C 0.428484 -0.035702 0.009506 -0.000049 -0.000018 0.003125 7 H 0.521574 -0.006902 -0.000105 0.000001 -0.000001 -0.000013 8 H -0.006902 0.509142 -0.006172 0.000785 -0.000122 0.015558 9 C -0.000105 -0.006172 4.315271 0.457145 -0.042060 0.780858 10 O 0.000001 0.000785 0.457145 7.754326 0.306659 -0.093581 11 H -0.000001 -0.000122 -0.042060 0.306659 0.427245 0.010061 12 O -0.000013 0.015558 0.780858 -0.093581 0.010061 7.768054 13 H 0.000044 -0.000276 -0.003649 0.014993 -0.000683 0.000248 14 H -0.000113 0.000050 -0.000001 -0.000051 -0.000003 0.000004 15 Br -0.002545 -0.000215 0.000029 0.000000 0.000000 0.000000 13 14 15 1 C 0.006178 -0.054093 0.312122 2 C -0.041250 0.425894 -0.076652 3 C 0.424924 -0.038568 0.008312 4 C -0.049199 0.007646 -0.001125 5 C 0.003871 -0.001652 0.008359 6 C -0.000711 0.007653 -0.077278 7 H 0.000044 -0.000113 -0.002545 8 H -0.000276 0.000050 -0.000215 9 C -0.003649 -0.000001 0.000029 10 O 0.014993 -0.000051 0.000000 11 H -0.000683 -0.000003 0.000000 12 O 0.000248 0.000004 0.000000 13 H 0.509680 -0.007428 -0.000221 14 H -0.007428 0.523333 -0.002537 15 Br -0.000221 -0.002537 34.905839 Mulliken charges: 1 1 C 0.014228 2 C -0.113153 3 C -0.082289 4 C -0.075418 5 C -0.063999 6 C -0.125912 7 H 0.141612 8 H 0.147469 9 C 0.349885 10 O -0.324910 11 H 0.274386 12 O -0.351159 13 H 0.143479 14 H 0.139866 15 Br -0.074086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014228 2 C 0.026712 3 C 0.061190 4 C -0.075418 5 C 0.083470 6 C 0.015700 9 C 0.349885 10 O -0.050523 12 O -0.351159 15 Br -0.074086 Electronic spatial extent (au): = 2804.2455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3767 Y= -0.1929 Z= 0.0000 Tot= 1.3902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.5248 YY= -69.0163 ZZ= -72.0817 XY= 7.7267 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6828 YY= 0.1913 ZZ= -2.8741 XY= 7.7267 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6112 YYY= 35.0759 ZZZ= 0.0000 XYY= -40.0757 XXY= 31.5793 XXZ= 0.0000 XZZ= -0.3205 YZZ= 19.8753 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.8428 YYYY= -2298.2892 ZZZZ= -78.2966 XXXY= 16.7446 XXXZ= 0.0000 YYYX= 209.1313 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -544.9932 XXZZ= -88.4770 YYZZ= -453.2754 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0599 N-N= 6.911389415287D+02 E-N=-8.515632585539D+03 KE= 2.988922442912D+03 Symmetry A' KE= 2.598238528576D+03 Symmetry A" KE= 3.906839143365D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006533958 0.000000000 0.003727655 2 6 0.002276402 0.000000000 -0.000771783 3 6 0.000308860 0.000000000 -0.005786639 4 6 -0.004782325 0.000000000 -0.003500668 5 6 -0.005118215 0.000000000 0.002441033 6 6 0.000602290 0.000000000 0.002392649 7 1 -0.000266048 0.000000000 0.002848186 8 1 -0.002245811 0.000000000 0.001670621 9 6 0.012750083 0.000000000 -0.000818823 10 8 0.009454795 0.000000000 -0.009827168 11 1 -0.005484427 0.000000000 -0.000676613 12 8 -0.018856767 0.000000000 0.011418452 13 1 0.000247668 0.000000000 -0.002739440 14 1 0.002329719 0.000000000 -0.001655377 15 35 0.002249818 0.000000000 0.001277916 ------------------------------------------------------------------- Cartesian Forces: Max 0.018856767 RMS 0.004884117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022009063 RMS 0.003951467 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00966 0.01376 0.01763 0.02119 0.02144 Eigenvalues --- 0.02158 0.02165 0.02170 0.02175 0.02178 Eigenvalues --- 0.02187 0.02238 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18522 0.22000 0.22984 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.34020 0.35398 0.35483 0.35487 0.35524 Eigenvalues --- 0.42239 0.42356 0.46070 0.46268 0.46668 Eigenvalues --- 0.47003 0.52923 0.53214 0.98600 RFO step: Lambda=-1.77918653D-03 EMin= 9.66355540D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01130982 RMS(Int)= 0.00002629 Iteration 2 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 5.77D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63403 -0.00711 0.00000 -0.01508 -0.01508 2.61894 R2 2.63548 -0.00711 0.00000 -0.01511 -0.01511 2.62037 R3 3.58009 -0.00259 0.00000 -0.01384 -0.01384 3.56625 R4 2.63180 -0.00785 0.00000 -0.01670 -0.01670 2.61511 R5 2.04897 -0.00285 0.00000 -0.00798 -0.00798 2.04099 R6 2.64310 -0.00792 0.00000 -0.01733 -0.01733 2.62578 R7 2.04832 -0.00274 0.00000 -0.00767 -0.00767 2.04065 R8 2.64200 -0.00724 0.00000 -0.01579 -0.01580 2.62621 R9 2.80596 -0.00186 0.00000 -0.00543 -0.00543 2.80053 R10 2.62893 -0.00795 0.00000 -0.01680 -0.01680 2.61213 R11 2.05034 -0.00278 0.00000 -0.00780 -0.00780 2.04254 R12 2.04891 -0.00284 0.00000 -0.00797 -0.00797 2.04094 R13 2.56754 -0.01079 0.00000 -0.02021 -0.02021 2.54734 R14 2.29205 -0.02201 0.00000 -0.02228 -0.02228 2.26977 R15 1.83726 -0.00538 0.00000 -0.01013 -0.01013 1.82713 A1 2.11184 0.00190 0.00000 0.00812 0.00812 2.11996 A2 2.08552 -0.00094 0.00000 -0.00402 -0.00403 2.08149 A3 2.08583 -0.00096 0.00000 -0.00410 -0.00410 2.08173 A4 2.08533 -0.00140 0.00000 -0.00591 -0.00591 2.07942 A5 2.09564 0.00042 0.00000 0.00123 0.00123 2.09688 A6 2.10221 0.00098 0.00000 0.00468 0.00468 2.10689 A7 2.09397 0.00022 0.00000 0.00099 0.00099 2.09496 A8 2.09518 0.00016 0.00000 0.00121 0.00121 2.09640 A9 2.09404 -0.00039 0.00000 -0.00220 -0.00220 2.09183 A10 2.09475 0.00054 0.00000 0.00200 0.00199 2.09675 A11 2.13014 -0.00058 0.00000 -0.00221 -0.00221 2.12792 A12 2.05830 0.00003 0.00000 0.00022 0.00022 2.05851 A13 2.09782 0.00020 0.00000 0.00095 0.00095 2.09877 A14 2.07756 -0.00046 0.00000 -0.00270 -0.00270 2.07486 A15 2.10781 0.00026 0.00000 0.00174 0.00174 2.10955 A16 2.08267 -0.00147 0.00000 -0.00615 -0.00615 2.07652 A17 2.09646 0.00042 0.00000 0.00116 0.00116 2.09762 A18 2.10406 0.00105 0.00000 0.00499 0.00499 2.10905 A19 1.96508 0.00266 0.00000 0.01055 0.01055 1.97563 A20 2.17872 0.00019 0.00000 0.00077 0.00077 2.17948 A21 2.13939 -0.00285 0.00000 -0.01132 -0.01132 2.12807 A22 1.84246 0.00236 0.00000 0.01459 0.01459 1.85704 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 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 Item Value Threshold Converged? Maximum Force 0.022009 0.000450 NO RMS Force 0.003951 0.000300 NO Maximum Displacement 0.038828 0.001800 NO RMS Displacement 0.011323 0.001200 NO Predicted change in Energy=-8.929223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012927 0.000000 0.007018 2 6 0 0.007127 0.000000 1.392892 3 6 0 1.212979 0.000000 2.071844 4 6 0 2.409149 0.000000 1.364816 5 6 0 2.398198 0.000000 -0.024870 6 6 0 1.198695 0.000000 -0.711813 7 1 0 1.179090 0.000000 -1.791656 8 1 0 3.340490 0.000000 -0.554356 9 6 0 3.723769 0.000000 2.048949 10 8 0 3.622763 0.000000 3.393151 11 1 0 4.527232 0.000000 3.734885 12 8 0 4.787883 0.000000 1.491883 13 1 0 1.226795 0.000000 3.151623 14 1 0 -0.929139 0.000000 1.931320 15 35 0 -1.629581 0.000000 -0.922290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385885 0.000000 3 C 2.388228 1.383856 0.000000 4 C 2.754178 2.402187 1.389500 0.000000 5 C 2.385484 2.779797 2.408517 1.389730 0.000000 6 C 1.386638 2.418598 2.783693 2.403661 1.382280 7 H 2.143633 3.393352 3.863649 3.387678 2.146569 8 H 3.374584 3.860452 3.379827 2.133218 1.080866 9 C 4.235543 3.774101 2.510894 1.481979 2.461272 10 O 4.949425 4.132054 2.748256 2.363684 3.630761 11 H 5.854566 5.090804 3.708096 3.178600 4.320711 12 O 5.000502 4.781781 3.621642 2.382125 2.830394 13 H 3.370759 2.140264 1.079868 2.142578 3.385601 14 H 2.142528 1.080046 2.146723 3.386015 3.859774 15 Br 1.887180 2.835292 4.128558 4.641358 4.126544 6 7 8 9 10 6 C 0.000000 7 H 1.080021 0.000000 8 H 2.147575 2.490494 0.000000 9 C 3.741363 4.607129 2.631368 0.000000 10 O 4.767267 5.731820 3.957587 1.347992 0.000000 11 H 5.554483 6.461634 4.450387 1.867601 0.966874 12 O 4.211714 4.879038 2.506399 1.201108 2.229871 13 H 3.863538 4.943509 4.266379 2.729610 2.408111 14 H 3.393203 4.278455 4.940478 4.654395 4.780876 15 Br 2.836097 2.940141 4.983672 6.122632 6.797805 11 12 13 14 15 11 H 0.000000 12 O 2.258096 0.000000 13 H 3.351579 3.928878 0.000000 14 H 5.746724 5.733886 2.477336 0.000000 15 Br 7.719821 6.856535 4.975506 2.938317 0.000000 Stoichiometry C7H5BrO2 Framework group CS[SG(C7H5BrO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.995699 0.000000 2 6 0 -1.197448 0.297991 0.000000 3 6 0 -1.171222 -1.085616 0.000000 4 6 0 0.044696 -1.758117 0.000000 5 6 0 1.236936 -1.044037 0.000000 6 6 0 1.220816 0.338148 0.000000 7 1 0 2.141610 0.902581 0.000000 8 1 0 2.171099 -1.587739 0.000000 9 6 0 0.121608 -3.238099 0.000000 10 8 0 -1.088197 -3.832618 0.000000 11 1 0 -0.924133 -4.785471 0.000000 12 8 0 1.141312 -3.872816 0.000000 13 1 0 -2.094896 -1.645026 0.000000 14 1 0 -2.136262 0.831965 0.000000 15 35 0 -0.031847 2.882610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9143877 0.3716136 0.3393932 Standard basis: CC-pVTZ (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 259 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.9728517638 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.07D-05 NBF= 259 124 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 259 124 Initial guess from the checkpoint file: "/scratch/webmo-5066/567362/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000194 Ang= -0.02 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 1.02D-01 ExpMax= 1.06D+07 ExpMxC= 1.21D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -2994.45761620 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405511 0.000000000 0.000404546 2 6 -0.001204855 0.000000000 0.000561869 3 6 0.000320134 0.000000000 0.000518960 4 6 -0.000266328 0.000000000 -0.000028833 5 6 0.000593493 0.000000000 -0.000193175 6 6 0.000088903 0.000000000 -0.001143209 7 1 -0.000145022 0.000000000 -0.000028963 8 1 0.000281536 0.000000000 0.000039904 9 6 0.002856949 0.000000000 0.002751810 10 8 -0.000285643 0.000000000 -0.001062913 11 1 -0.000732225 0.000000000 -0.000063206 12 8 -0.000648497 0.000000000 -0.001136987 13 1 0.000169167 0.000000000 0.000263682 14 1 -0.000093712 0.000000000 -0.000121603 15 35 -0.001339411 0.000000000 -0.000761882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002856949 RMS 0.000760727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055380 RMS 0.000533734 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.35D-04 DEPred=-8.93D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 5.0454D-01 1.8354D-01 Trust test= 9.35D-01 RLast= 6.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00966 0.01371 0.01764 0.02119 0.02144 Eigenvalues --- 0.02158 0.02165 0.02170 0.02175 0.02178 Eigenvalues --- 0.02187 0.02238 0.15815 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.18827 0.21999 0.22883 Eigenvalues --- 0.23931 0.24956 0.25000 0.25000 0.25821 Eigenvalues --- 0.34080 0.35420 0.35476 0.35486 0.35657 Eigenvalues --- 0.42152 0.42334 0.46075 0.46584 0.46701 Eigenvalues --- 0.50952 0.51447 0.53025 0.96999 RFO step: Lambda=-4.67143993D-05 EMin= 9.66355540D-03 Quartic linear search produced a step of -0.06555. Iteration 1 RMS(Cart)= 0.00238592 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.77D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61894 0.00093 0.00099 0.00048 0.00147 2.62041 R2 2.62037 0.00111 0.00099 0.00084 0.00183 2.62220 R3 3.56625 0.00154 0.00091 0.00642 0.00733 3.57358 R4 2.61511 0.00135 0.00109 0.00112 0.00222 2.61733 R5 2.04099 0.00002 0.00052 -0.00071 -0.00018 2.04081 R6 2.62578 0.00081 0.00114 0.00000 0.00114 2.62691 R7 2.04065 0.00026 0.00050 -0.00003 0.00047 2.04112 R8 2.62621 0.00076 0.00104 0.00003 0.00106 2.62727 R9 2.80053 0.00128 0.00036 0.00300 0.00335 2.80389 R10 2.61213 0.00118 0.00110 0.00075 0.00185 2.61398 R11 2.04254 0.00023 0.00051 -0.00014 0.00037 2.04291 R12 2.04094 0.00003 0.00052 -0.00067 -0.00015 2.04080 R13 2.54734 -0.00103 0.00132 -0.00371 -0.00239 2.54495 R14 2.26977 -0.00005 0.00146 -0.00212 -0.00066 2.26910 R15 1.82713 -0.00071 0.00066 -0.00221 -0.00154 1.82558 A1 2.11996 0.00002 -0.00053 0.00095 0.00042 2.12038 A2 2.08149 0.00002 0.00026 -0.00038 -0.00012 2.08138 A3 2.08173 -0.00003 0.00027 -0.00057 -0.00030 2.08143 A4 2.07942 -0.00017 0.00039 -0.00119 -0.00081 2.07861 A5 2.09688 -0.00008 -0.00008 -0.00052 -0.00060 2.09627 A6 2.10689 0.00025 -0.00031 0.00172 0.00141 2.10830 A7 2.09496 0.00015 -0.00006 0.00069 0.00062 2.09558 A8 2.09640 0.00009 -0.00008 0.00078 0.00070 2.09710 A9 2.09183 -0.00024 0.00014 -0.00147 -0.00132 2.09051 A10 2.09675 -0.00003 -0.00013 -0.00002 -0.00015 2.09659 A11 2.12792 0.00001 0.00014 -0.00013 0.00002 2.12794 A12 2.05851 0.00002 -0.00001 0.00015 0.00014 2.05865 A13 2.09877 0.00006 -0.00006 0.00024 0.00018 2.09895 A14 2.07486 -0.00021 0.00018 -0.00140 -0.00123 2.07363 A15 2.10955 0.00015 -0.00011 0.00116 0.00105 2.11060 A16 2.07652 -0.00003 0.00040 -0.00067 -0.00027 2.07625 A17 2.09762 -0.00013 -0.00008 -0.00067 -0.00075 2.09687 A18 2.10905 0.00015 -0.00033 0.00134 0.00101 2.11006 A19 1.97563 -0.00116 -0.00069 -0.00331 -0.00400 1.97163 A20 2.17948 -0.00090 -0.00005 -0.00329 -0.00334 2.17615 A21 2.12807 0.00206 0.00074 0.00659 0.00734 2.13540 A22 1.85704 0.00038 -0.00096 0.00366 0.00271 1.85975 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 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 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.008714 0.001800 NO RMS Displacement 0.002385 0.001200 NO Predicted change in Energy=-2.769575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012495 0.000000 0.007242 2 6 0 0.006753 0.000000 1.393894 3 6 0 1.214206 0.000000 2.072395 4 6 0 2.410733 0.000000 1.364790 5 6 0 2.399248 0.000000 -0.025455 6 6 0 1.198758 0.000000 -0.712644 7 1 0 1.177844 0.000000 -1.792385 8 1 0 3.342159 0.000000 -0.554241 9 6 0 3.727093 0.000000 2.049421 10 8 0 3.621140 0.000000 3.391974 11 1 0 4.522620 0.000000 3.739251 12 8 0 4.788896 0.000000 1.488711 13 1 0 1.229701 0.000000 3.152401 14 1 0 -0.929729 0.000000 1.931751 15 35 0 -1.633540 0.000000 -0.923709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386664 0.000000 3 C 2.389345 1.385030 0.000000 4 C 2.755809 2.404156 1.390101 0.000000 5 C 2.386977 2.781831 2.409419 1.390292 0.000000 6 C 1.387608 2.420409 2.785083 2.405123 1.383259 7 H 2.143992 3.394677 3.864952 3.389361 2.147992 8 H 3.376674 3.862662 3.380444 2.133128 1.081062 9 C 4.238954 3.777650 2.512991 1.483753 2.463388 10 O 4.947599 4.129906 2.744926 2.361051 3.629304 11 H 5.853983 5.088591 3.704593 3.177756 4.322236 12 O 5.000875 4.783083 3.622029 2.381389 2.828978 13 H 3.372479 2.141950 1.080116 2.142519 3.386238 14 H 2.142783 1.079948 2.148544 3.388234 3.861702 15 Br 1.891058 2.839338 4.133558 4.646866 4.131614 6 7 8 9 10 6 C 0.000000 7 H 1.079943 0.000000 8 H 2.149247 2.493443 0.000000 9 C 3.744527 4.610655 2.631962 0.000000 10 O 4.766113 5.731255 3.956064 1.346728 0.000000 11 H 5.555847 6.464250 4.452814 1.867723 0.966058 12 O 4.211301 4.879066 2.503337 1.200759 2.232950 13 H 3.865169 4.945058 4.266341 2.730115 2.403409 14 H 3.394596 4.279142 4.942588 4.658308 4.779400 15 Br 2.840151 2.942530 4.989397 6.129916 6.799763 11 12 13 14 15 11 H 0.000000 12 O 2.266237 0.000000 13 H 3.344804 3.928833 0.000000 14 H 5.744142 5.735761 2.480549 0.000000 15 Br 7.722791 6.860572 4.981246 2.940918 0.000000 Stoichiometry C7H5BrO2 Framework group CS[SG(C7H5BrO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.994633 0.000000 2 6 0 -1.198452 0.297104 0.000000 3 6 0 -1.171744 -1.087669 0.000000 4 6 0 0.044502 -1.760816 0.000000 5 6 0 1.237325 -1.046612 0.000000 6 6 0 1.221635 0.336558 0.000000 7 1 0 2.141972 0.901587 0.000000 8 1 0 2.170914 -1.591688 0.000000 9 6 0 0.121098 -3.242590 0.000000 10 8 0 -1.090101 -3.831381 0.000000 11 1 0 -0.932824 -4.784550 0.000000 12 8 0 1.142442 -3.873999 0.000000 13 1 0 -2.095053 -1.648161 0.000000 14 1 0 -2.136605 0.832040 0.000000 15 35 0 -0.031237 2.885433 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9081987 0.3711181 0.3389334 Standard basis: CC-pVTZ (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 259 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4856428169 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.09D-05 NBF= 259 124 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 259 124 Initial guess from the checkpoint file: "/scratch/webmo-5066/567362/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000125 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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(RM062X) = -2994.45764646 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215749 0.000000000 0.000171522 2 6 -0.000312357 0.000000000 -0.000033788 3 6 0.000042341 0.000000000 -0.000004968 4 6 -0.000491106 0.000000000 -0.000186498 5 6 0.000008173 0.000000000 -0.000024843 6 6 -0.000117297 0.000000000 -0.000218346 7 1 -0.000047565 0.000000000 -0.000066430 8 1 0.000084295 0.000000000 -0.000031991 9 6 0.000456498 0.000000000 0.000797029 10 8 0.000119236 0.000000000 -0.000656586 11 1 0.000089987 0.000000000 0.000242794 12 8 0.000011027 0.000000000 -0.000080365 13 1 -0.000008520 0.000000000 0.000069035 14 1 -0.000064971 0.000000000 0.000010125 15 35 0.000014511 0.000000000 0.000013311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797029 RMS 0.000205563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737197 RMS 0.000132883 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.03D-05 DEPred=-2.77D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 5.0454D-01 4.1205D-02 Trust test= 1.09D+00 RLast= 1.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00966 0.01375 0.01764 0.02119 0.02144 Eigenvalues --- 0.02158 0.02165 0.02170 0.02175 0.02178 Eigenvalues --- 0.02187 0.02238 0.14254 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.19200 0.21939 0.22122 Eigenvalues --- 0.23659 0.24766 0.25000 0.25003 0.27643 Eigenvalues --- 0.32731 0.35407 0.35485 0.35515 0.35553 Eigenvalues --- 0.42297 0.42383 0.46072 0.46551 0.46700 Eigenvalues --- 0.49181 0.50992 0.54466 0.97188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.31208165D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11994 -0.11994 Iteration 1 RMS(Cart)= 0.00093272 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.13D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62041 -0.00002 0.00018 -0.00020 -0.00003 2.62039 R2 2.62220 0.00002 0.00022 -0.00013 0.00009 2.62229 R3 3.57358 -0.00002 0.00088 -0.00051 0.00036 3.57395 R4 2.61733 0.00019 0.00027 0.00027 0.00054 2.61786 R5 2.04081 0.00006 -0.00002 0.00015 0.00013 2.04093 R6 2.62691 0.00018 0.00014 0.00030 0.00044 2.62735 R7 2.04112 0.00007 0.00006 0.00015 0.00020 2.04133 R8 2.62727 0.00018 0.00013 0.00032 0.00045 2.62772 R9 2.80389 0.00074 0.00040 0.00227 0.00267 2.80656 R10 2.61398 0.00014 0.00022 0.00015 0.00038 2.61436 R11 2.04291 0.00009 0.00004 0.00023 0.00027 2.04318 R12 2.04080 0.00007 -0.00002 0.00018 0.00016 2.04096 R13 2.54495 -0.00042 -0.00029 -0.00090 -0.00119 2.54376 R14 2.26910 0.00004 -0.00008 -0.00005 -0.00013 2.26897 R15 1.82558 0.00017 -0.00019 0.00036 0.00018 1.82576 A1 2.12038 0.00021 0.00005 0.00097 0.00102 2.12140 A2 2.08138 -0.00010 -0.00001 -0.00044 -0.00046 2.08092 A3 2.08143 -0.00012 -0.00004 -0.00052 -0.00056 2.08087 A4 2.07861 -0.00011 -0.00010 -0.00057 -0.00067 2.07794 A5 2.09627 0.00002 -0.00007 0.00010 0.00003 2.09630 A6 2.10830 0.00009 0.00017 0.00047 0.00064 2.10895 A7 2.09558 0.00001 0.00007 0.00008 0.00016 2.09574 A8 2.09710 -0.00002 0.00008 -0.00018 -0.00009 2.09700 A9 2.09051 0.00001 -0.00016 0.00009 -0.00006 2.09045 A10 2.09659 -0.00002 -0.00002 -0.00002 -0.00004 2.09655 A11 2.12794 0.00013 0.00000 0.00052 0.00052 2.12846 A12 2.05865 -0.00010 0.00002 -0.00050 -0.00048 2.05817 A13 2.09895 0.00001 0.00002 0.00010 0.00012 2.09908 A14 2.07363 -0.00003 -0.00015 -0.00015 -0.00030 2.07333 A15 2.11060 0.00001 0.00013 0.00005 0.00018 2.11077 A16 2.07625 -0.00010 -0.00003 -0.00056 -0.00059 2.07566 A17 2.09687 0.00001 -0.00009 0.00002 -0.00007 2.09681 A18 2.11006 0.00009 0.00012 0.00054 0.00066 2.11072 A19 1.97163 0.00008 -0.00048 0.00059 0.00011 1.97174 A20 2.17615 -0.00011 -0.00040 -0.00034 -0.00074 2.17541 A21 2.13540 0.00003 0.00088 -0.00025 0.00063 2.13604 A22 1.85975 0.00037 0.00032 0.00259 0.00292 1.86267 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 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 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.003755 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-2.375118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012518 0.000000 0.007248 2 6 0 0.005862 0.000000 1.393882 3 6 0 1.213571 0.000000 2.072510 4 6 0 2.410404 0.000000 1.364964 5 6 0 2.399069 0.000000 -0.025521 6 6 0 1.198566 0.000000 -0.713088 7 1 0 1.177193 0.000000 -1.792904 8 1 0 3.342321 0.000000 -0.553991 9 6 0 3.728274 0.000000 2.049755 10 8 0 3.623014 0.000000 3.391732 11 1 0 4.523732 0.000000 3.741238 12 8 0 4.789392 0.000000 1.487900 13 1 0 1.228976 0.000000 3.152624 14 1 0 -0.931018 0.000000 1.931179 15 35 0 -1.633495 0.000000 -0.924132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386650 0.000000 3 C 2.389108 1.385314 0.000000 4 C 2.755585 2.404715 1.390334 0.000000 5 C 2.386775 2.782470 2.409800 1.390531 0.000000 6 C 1.387657 2.421128 2.785638 2.405588 1.383458 7 H 2.144065 3.395234 3.865585 3.390124 2.148633 8 H 3.376770 3.863439 3.380841 2.133275 1.081206 9 C 4.240127 3.779751 2.514806 1.485167 2.464459 10 O 4.948778 4.132213 2.746955 2.361823 3.629829 11 H 5.856085 5.091289 3.706996 3.180068 4.324658 12 O 5.001085 4.784453 3.623294 2.382162 2.829149 13 H 3.372412 2.142238 1.080224 2.142779 3.386698 14 H 2.142842 1.080016 2.149241 3.389056 3.862402 15 Br 1.891250 2.839133 4.133479 4.646835 4.131473 6 7 8 9 10 6 C 0.000000 7 H 1.080027 0.000000 8 H 2.149650 2.494530 0.000000 9 C 3.746028 4.612379 2.632196 0.000000 10 O 4.767336 5.732581 3.955695 1.346098 0.000000 11 H 5.558574 6.467306 4.454742 1.869189 0.966151 12 O 4.211695 4.879718 2.502665 1.200688 2.232714 13 H 3.865832 4.945799 4.266759 2.731814 2.405949 14 H 3.395184 4.279410 4.943430 4.660800 4.782512 15 Br 2.839914 2.941893 4.989564 6.131278 6.801291 11 12 13 14 15 11 H 0.000000 12 O 2.268944 0.000000 13 H 3.346921 3.930377 0.000000 14 H 5.747226 5.737559 2.481432 0.000000 15 Br 7.725097 6.860858 4.981333 2.940454 0.000000 Stoichiometry C7H5BrO2 Framework group CS[SG(C7H5BrO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.994615 0.000000 2 6 0 -1.199073 0.298179 0.000000 3 6 0 -1.172688 -1.086884 0.000000 4 6 0 0.043494 -1.760626 0.000000 5 6 0 1.236777 -1.046727 0.000000 6 6 0 1.221750 0.336649 0.000000 7 1 0 2.142058 0.901885 0.000000 8 1 0 2.170133 -1.592487 0.000000 9 6 0 0.120349 -3.243803 0.000000 10 8 0 -1.090147 -3.832598 0.000000 11 1 0 -0.935415 -4.786278 0.000000 12 8 0 1.142178 -3.874294 0.000000 13 1 0 -2.096276 -1.647125 0.000000 14 1 0 -2.136812 0.833976 0.000000 15 35 0 -0.030388 2.885621 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9073176 0.3710194 0.3388444 Standard basis: CC-pVTZ (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 259 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4039990505 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.09D-05 NBF= 259 124 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 259 124 Initial guess from the checkpoint file: "/scratch/webmo-5066/567362/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000107 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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(RM062X) = -2994.45764852 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0018 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038478 0.000000000 0.000034907 2 6 0.000034209 0.000000000 -0.000042171 3 6 0.000092066 0.000000000 -0.000036157 4 6 -0.000128462 0.000000000 0.000013550 5 6 0.000022437 0.000000000 0.000041381 6 6 -0.000011717 0.000000000 0.000042177 7 1 -0.000006767 0.000000000 0.000007702 8 1 -0.000006411 0.000000000 -0.000000468 9 6 -0.000056460 0.000000000 0.000178205 10 8 -0.000118669 0.000000000 -0.000141997 11 1 0.000041451 0.000000000 -0.000039805 12 8 0.000074255 0.000000000 -0.000097177 13 1 0.000005196 0.000000000 0.000013226 14 1 0.000011242 0.000000000 0.000011044 15 35 0.000009153 0.000000000 0.000015583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178205 RMS 0.000052625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163046 RMS 0.000041817 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.06D-06 DEPred=-2.38D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-03 DXNew= 5.0454D-01 1.4409D-02 Trust test= 8.69D-01 RLast= 4.80D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00966 0.01376 0.01764 0.02119 0.02144 Eigenvalues --- 0.02158 0.02165 0.02170 0.02175 0.02178 Eigenvalues --- 0.02187 0.02238 0.14473 0.16000 0.16000 Eigenvalues --- 0.16006 0.16129 0.19199 0.20718 0.22008 Eigenvalues --- 0.23499 0.24815 0.25000 0.25054 0.27155 Eigenvalues --- 0.34846 0.35397 0.35485 0.35513 0.35959 Eigenvalues --- 0.42346 0.43406 0.46067 0.46441 0.46727 Eigenvalues --- 0.48366 0.52790 0.54336 0.98079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.76331002D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89888 0.12178 -0.02066 Iteration 1 RMS(Cart)= 0.00023459 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.71D-15 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62039 -0.00005 0.00003 -0.00013 -0.00010 2.62029 R2 2.62229 -0.00005 0.00003 -0.00011 -0.00008 2.62221 R3 3.57395 -0.00002 0.00011 -0.00019 -0.00007 3.57387 R4 2.61786 -0.00005 -0.00001 -0.00007 -0.00007 2.61779 R5 2.04093 -0.00001 -0.00002 0.00001 -0.00001 2.04092 R6 2.62735 -0.00013 -0.00002 -0.00022 -0.00025 2.62711 R7 2.04133 0.00001 -0.00001 0.00005 0.00004 2.04137 R8 2.62772 -0.00008 -0.00002 -0.00012 -0.00014 2.62758 R9 2.80656 -0.00010 -0.00020 0.00005 -0.00015 2.80641 R10 2.61436 -0.00005 0.00000 -0.00008 -0.00008 2.61427 R11 2.04318 0.00000 -0.00002 0.00002 0.00000 2.04319 R12 2.04096 -0.00001 -0.00002 0.00001 -0.00001 2.04095 R13 2.54376 -0.00016 0.00007 -0.00040 -0.00033 2.54343 R14 2.26897 0.00011 0.00000 0.00009 0.00009 2.26906 R15 1.82576 0.00002 -0.00005 0.00010 0.00005 1.82581 A1 2.12140 0.00001 -0.00009 0.00020 0.00010 2.12150 A2 2.08092 0.00000 0.00004 -0.00009 -0.00004 2.08088 A3 2.08087 -0.00001 0.00005 -0.00011 -0.00006 2.08081 A4 2.07794 0.00000 0.00005 -0.00008 -0.00003 2.07791 A5 2.09630 0.00001 -0.00002 0.00007 0.00005 2.09635 A6 2.10895 -0.00001 -0.00004 0.00002 -0.00002 2.10893 A7 2.09574 -0.00003 0.00000 -0.00013 -0.00013 2.09561 A8 2.09700 0.00002 0.00002 0.00004 0.00006 2.09706 A9 2.09045 0.00002 -0.00002 0.00009 0.00007 2.09051 A10 2.09655 0.00007 0.00000 0.00025 0.00025 2.09680 A11 2.12846 -0.00003 -0.00005 -0.00002 -0.00007 2.12839 A12 2.05817 -0.00004 0.00005 -0.00023 -0.00018 2.05799 A13 2.09908 -0.00003 -0.00001 -0.00011 -0.00012 2.09896 A14 2.07333 0.00001 0.00000 0.00004 0.00004 2.07337 A15 2.11077 0.00002 0.00000 0.00008 0.00008 2.11085 A16 2.07566 -0.00001 0.00005 -0.00012 -0.00006 2.07560 A17 2.09681 0.00001 -0.00001 0.00003 0.00002 2.09682 A18 2.11072 0.00001 -0.00005 0.00009 0.00005 2.11076 A19 1.97174 -0.00009 -0.00009 -0.00021 -0.00030 1.97144 A20 2.17541 -0.00001 0.00001 -0.00006 -0.00006 2.17535 A21 2.13604 0.00009 0.00009 0.00027 0.00036 2.13639 A22 1.86267 -0.00008 -0.00024 -0.00007 -0.00031 1.86235 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 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 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.388192D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3877 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8913 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3853 -DE/DX = 0.0 ! ! R5 R(2,14) 1.08 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3903 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.0802 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3905 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4852 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3835 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.0812 -DE/DX = 0.0 ! ! R12 R(6,7) 1.08 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3461 -DE/DX = -0.0002 ! ! R14 R(9,12) 1.2007 -DE/DX = 0.0001 ! ! R15 R(10,11) 0.9662 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.5471 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.2279 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.2251 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0572 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1091 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.8337 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0769 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.1494 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7737 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1237 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 121.9519 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.9243 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2682 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.7933 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.9385 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9268 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.1381 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.9351 -DE/DX = 0.0 ! ! A19 A(4,9,10) 112.9724 -DE/DX = -0.0001 ! ! A20 A(4,9,12) 124.6418 -DE/DX = 0.0 ! ! A21 A(10,9,12) 122.3858 -DE/DX = 0.0001 ! ! A22 A(9,10,11) 106.7229 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,12) 180.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,12) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012518 0.000000 0.007248 2 6 0 0.005862 0.000000 1.393882 3 6 0 1.213571 0.000000 2.072510 4 6 0 2.410404 0.000000 1.364964 5 6 0 2.399069 0.000000 -0.025521 6 6 0 1.198566 0.000000 -0.713088 7 1 0 1.177193 0.000000 -1.792904 8 1 0 3.342321 0.000000 -0.553991 9 6 0 3.728274 0.000000 2.049755 10 8 0 3.623014 0.000000 3.391732 11 1 0 4.523732 0.000000 3.741238 12 8 0 4.789392 0.000000 1.487900 13 1 0 1.228976 0.000000 3.152624 14 1 0 -0.931018 0.000000 1.931179 15 35 0 -1.633495 0.000000 -0.924132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386650 0.000000 3 C 2.389108 1.385314 0.000000 4 C 2.755585 2.404715 1.390334 0.000000 5 C 2.386775 2.782470 2.409800 1.390531 0.000000 6 C 1.387657 2.421128 2.785638 2.405588 1.383458 7 H 2.144065 3.395234 3.865585 3.390124 2.148633 8 H 3.376770 3.863439 3.380841 2.133275 1.081206 9 C 4.240127 3.779751 2.514806 1.485167 2.464459 10 O 4.948778 4.132213 2.746955 2.361823 3.629829 11 H 5.856085 5.091289 3.706996 3.180068 4.324658 12 O 5.001085 4.784453 3.623294 2.382162 2.829149 13 H 3.372412 2.142238 1.080224 2.142779 3.386698 14 H 2.142842 1.080016 2.149241 3.389056 3.862402 15 Br 1.891250 2.839133 4.133479 4.646835 4.131473 6 7 8 9 10 6 C 0.000000 7 H 1.080027 0.000000 8 H 2.149650 2.494530 0.000000 9 C 3.746028 4.612379 2.632196 0.000000 10 O 4.767336 5.732581 3.955695 1.346098 0.000000 11 H 5.558574 6.467306 4.454742 1.869189 0.966151 12 O 4.211695 4.879718 2.502665 1.200688 2.232714 13 H 3.865832 4.945799 4.266759 2.731814 2.405949 14 H 3.395184 4.279410 4.943430 4.660800 4.782512 15 Br 2.839914 2.941893 4.989564 6.131278 6.801291 11 12 13 14 15 11 H 0.000000 12 O 2.268944 0.000000 13 H 3.346921 3.930377 0.000000 14 H 5.747226 5.737559 2.481432 0.000000 15 Br 7.725097 6.860858 4.981333 2.940454 0.000000 Stoichiometry C7H5BrO2 Framework group CS[SG(C7H5BrO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.994615 0.000000 2 6 0 -1.199073 0.298179 0.000000 3 6 0 -1.172688 -1.086884 0.000000 4 6 0 0.043494 -1.760626 0.000000 5 6 0 1.236777 -1.046727 0.000000 6 6 0 1.221750 0.336649 0.000000 7 1 0 2.142058 0.901885 0.000000 8 1 0 2.170133 -1.592487 0.000000 9 6 0 0.120349 -3.243803 0.000000 10 8 0 -1.090147 -3.832598 0.000000 11 1 0 -0.935415 -4.786278 0.000000 12 8 0 1.142178 -3.874294 0.000000 13 1 0 -2.096276 -1.647125 0.000000 14 1 0 -2.136812 0.833976 0.000000 15 35 0 -0.030388 2.885621 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9073176 0.3710194 0.3388444 ********************************************************************** 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') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (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 -- -485.38661 -63.37462 -57.19505 -57.19277 -57.19266 Alpha occ. eigenvalues -- -19.68139 -19.62484 -10.68870 -10.62061 -10.57490 Alpha occ. eigenvalues -- -10.57241 -10.57043 -10.57038 -10.56959 -9.03903 Alpha occ. eigenvalues -- -6.86199 -6.85330 -6.85296 -2.89590 -2.89275 Alpha occ. eigenvalues -- -2.89239 -2.88440 -2.88439 -1.25075 -1.15371 Alpha occ. eigenvalues -- -1.00367 -0.92465 -0.87593 -0.84974 -0.75392 Alpha occ. eigenvalues -- -0.72399 -0.68290 -0.62800 -0.59341 -0.55338 Alpha occ. eigenvalues -- -0.55222 -0.54905 -0.53655 -0.51828 -0.48715 Alpha occ. eigenvalues -- -0.47840 -0.43518 -0.43302 -0.41390 -0.39024 Alpha occ. eigenvalues -- -0.37162 -0.36002 -0.33712 -0.31314 Alpha virt. eigenvalues -- -0.03333 -0.00129 0.02884 0.06530 0.08267 Alpha virt. eigenvalues -- 0.08980 0.09794 0.12098 0.14613 0.18845 Alpha virt. eigenvalues -- 0.19952 0.22997 0.23635 0.25674 0.25791 Alpha virt. eigenvalues -- 0.26539 0.27569 0.27650 0.29575 0.30502 Alpha virt. eigenvalues -- 0.32177 0.33033 0.33186 0.33444 0.33532 Alpha virt. eigenvalues -- 0.35924 0.36860 0.37996 0.38373 0.39937 Alpha virt. eigenvalues -- 0.40546 0.41397 0.42170 0.42986 0.43936 Alpha virt. eigenvalues -- 0.45699 0.45974 0.47466 0.48244 0.48812 Alpha virt. eigenvalues -- 0.49674 0.51394 0.53335 0.53532 0.54302 Alpha virt. eigenvalues -- 0.58980 0.60757 0.60917 0.61055 0.62982 Alpha virt. eigenvalues -- 0.63692 0.63992 0.65676 0.65837 0.66519 Alpha virt. eigenvalues -- 0.69672 0.69674 0.72623 0.73837 0.75609 Alpha virt. eigenvalues -- 0.76692 0.77229 0.78842 0.79191 0.79413 Alpha virt. eigenvalues -- 0.81603 0.82663 0.85316 0.87702 0.88124 Alpha virt. eigenvalues -- 0.88701 0.89572 0.90036 0.91734 0.93882 Alpha virt. eigenvalues -- 0.96138 0.96329 0.99068 1.00886 1.03553 Alpha virt. eigenvalues -- 1.04502 1.05858 1.09111 1.09248 1.12172 Alpha virt. eigenvalues -- 1.13888 1.15796 1.18037 1.19611 1.23363 Alpha virt. eigenvalues -- 1.23444 1.24566 1.28374 1.28585 1.30345 Alpha virt. eigenvalues -- 1.30842 1.32436 1.33832 1.35834 1.37012 Alpha virt. eigenvalues -- 1.39061 1.40497 1.42842 1.44156 1.46790 Alpha virt. eigenvalues -- 1.48206 1.49281 1.50801 1.51418 1.52951 Alpha virt. eigenvalues -- 1.54298 1.55702 1.60284 1.60671 1.61935 Alpha virt. eigenvalues -- 1.64801 1.66034 1.70223 1.70673 1.71464 Alpha virt. eigenvalues -- 1.73113 1.76698 1.77875 1.78407 1.80666 Alpha virt. eigenvalues -- 1.84417 1.84925 1.90016 1.92268 1.93806 Alpha virt. eigenvalues -- 1.94907 1.97118 1.98143 2.00103 2.02742 Alpha virt. eigenvalues -- 2.04842 2.07331 2.09733 2.11551 2.12403 Alpha virt. eigenvalues -- 2.15195 2.15469 2.16931 2.20375 2.22032 Alpha virt. eigenvalues -- 2.26342 2.27584 2.28959 2.30319 2.31949 Alpha virt. eigenvalues -- 2.36458 2.37085 2.38452 2.40408 2.41317 Alpha virt. eigenvalues -- 2.44327 2.45736 2.48188 2.49637 2.50656 Alpha virt. eigenvalues -- 2.53486 2.54258 2.57725 2.63411 2.64969 Alpha virt. eigenvalues -- 2.65965 2.66423 2.67372 2.68740 2.71265 Alpha virt. eigenvalues -- 2.73314 2.75828 2.76823 2.77532 2.78382 Alpha virt. eigenvalues -- 2.79211 2.81602 2.85699 2.86982 2.87457 Alpha virt. eigenvalues -- 2.91012 2.93688 2.94496 2.94723 2.96022 Alpha virt. eigenvalues -- 2.99733 3.00616 3.02665 3.03396 3.05048 Alpha virt. eigenvalues -- 3.06470 3.07376 3.08374 3.09269 3.09347 Alpha virt. eigenvalues -- 3.11357 3.11733 3.11815 3.13925 3.14434 Alpha virt. eigenvalues -- 3.17528 3.17842 3.18738 3.19012 3.24959 Alpha virt. eigenvalues -- 3.25499 3.25722 3.30341 3.31091 3.31954 Alpha virt. eigenvalues -- 3.32188 3.32730 3.34642 3.35049 3.35944 Alpha virt. eigenvalues -- 3.41048 3.41191 3.44200 3.44423 3.46649 Alpha virt. eigenvalues -- 3.49097 3.53563 3.54484 3.57422 3.57500 Alpha virt. eigenvalues -- 3.61638 3.65774 3.66212 3.67480 3.69248 Alpha virt. eigenvalues -- 3.72461 3.72810 3.76867 3.78047 3.78309 Alpha virt. eigenvalues -- 3.79982 3.81046 3.81711 3.82158 3.83916 Alpha virt. eigenvalues -- 3.84156 3.88236 3.90000 3.92021 3.97274 Alpha virt. eigenvalues -- 4.00313 4.02050 4.02859 4.03409 4.08243 Alpha virt. eigenvalues -- 4.08829 4.12524 4.13210 4.13948 4.14427 Alpha virt. eigenvalues -- 4.18474 4.18790 4.20817 4.23870 4.24826 Alpha virt. eigenvalues -- 4.26744 4.28888 4.29956 4.30951 4.33331 Alpha virt. eigenvalues -- 4.33506 4.34126 4.39551 4.42959 4.47459 Alpha virt. eigenvalues -- 4.50734 4.53308 4.60854 4.64985 4.66530 Alpha virt. eigenvalues -- 4.68640 4.72401 4.72557 4.74257 4.75385 Alpha virt. eigenvalues -- 4.86494 4.87209 4.95439 4.97695 4.98733 Alpha virt. eigenvalues -- 5.00736 5.05457 5.09529 5.12313 5.16821 Alpha virt. eigenvalues -- 5.21512 5.21827 5.24884 5.31199 5.32882 Alpha virt. eigenvalues -- 5.40235 5.51458 5.53671 5.54368 5.60105 Alpha virt. eigenvalues -- 5.72686 5.74074 5.84669 5.86077 5.90068 Alpha virt. eigenvalues -- 5.94124 6.14978 6.16306 6.21206 6.25445 Alpha virt. eigenvalues -- 6.33098 6.42171 6.43863 6.45646 6.56455 Alpha virt. eigenvalues -- 6.63599 6.69915 6.73901 6.85388 6.85606 Alpha virt. eigenvalues -- 6.98023 7.03120 7.17170 7.32215 7.45379 Alpha virt. eigenvalues -- 8.27869 10.61638 11.94995 12.36167 12.55497 Alpha virt. eigenvalues -- 12.90434 13.41888 13.74720 15.41367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043009 0.444704 -0.054027 -0.048443 -0.046399 0.430589 2 C 0.444704 5.006144 0.486934 -0.068535 -0.017756 -0.056189 3 C -0.054027 0.486934 4.946253 0.374297 -0.078126 -0.024909 4 C -0.048443 -0.068535 0.374297 5.697889 0.379059 -0.059471 5 C -0.046399 -0.017756 -0.078126 0.379059 4.986609 0.473314 6 C 0.430589 -0.056189 -0.024909 -0.059471 0.473314 5.030081 7 H -0.056251 0.007559 -0.001573 0.008018 -0.041996 0.430609 8 H 0.006615 -0.000375 0.003333 -0.060948 0.427546 -0.036735 9 C -0.002830 0.004536 0.000917 0.190975 -0.060848 0.009888 10 O 0.000034 0.001596 0.028175 -0.153918 0.006380 -0.000049 11 H 0.000020 -0.000054 -0.003333 0.029349 -0.000884 -0.000020 12 O -0.000212 0.000046 0.004264 -0.163127 0.021913 0.003287 13 H 0.006520 -0.042286 0.426549 -0.051795 0.004061 -0.000766 14 H -0.055644 0.427906 -0.039409 0.007970 -0.001753 0.007824 15 Br 0.312350 -0.078349 0.008741 -0.001208 0.008817 -0.079077 7 8 9 10 11 12 1 C -0.056251 0.006615 -0.002830 0.000034 0.000020 -0.000212 2 C 0.007559 -0.000375 0.004536 0.001596 -0.000054 0.000046 3 C -0.001573 0.003333 0.000917 0.028175 -0.003333 0.004264 4 C 0.008018 -0.060948 0.190975 -0.153918 0.029349 -0.163127 5 C -0.041996 0.427546 -0.060848 0.006380 -0.000884 0.021913 6 C 0.430609 -0.036735 0.009888 -0.000049 -0.000020 0.003287 7 H 0.523022 -0.007120 -0.000096 0.000001 -0.000001 -0.000012 8 H -0.007120 0.512563 -0.006644 0.000826 -0.000128 0.016012 9 C -0.000096 -0.006644 4.306341 0.464329 -0.042507 0.790831 10 O 0.000001 0.000826 0.464329 7.746976 0.307858 -0.099190 11 H -0.000001 -0.000128 -0.042507 0.307858 0.428730 0.010305 12 O -0.000012 0.016012 0.790831 -0.099190 0.010305 7.763063 13 H 0.000047 -0.000287 -0.003741 0.015454 -0.000720 0.000256 14 H -0.000107 0.000053 0.000008 -0.000053 -0.000003 0.000004 15 Br -0.002688 -0.000227 0.000028 0.000000 0.000000 0.000000 13 14 15 1 C 0.006520 -0.055644 0.312350 2 C -0.042286 0.427906 -0.078349 3 C 0.426549 -0.039409 0.008741 4 C -0.051795 0.007970 -0.001208 5 C 0.004061 -0.001753 0.008817 6 C -0.000766 0.007824 -0.079077 7 H 0.000047 -0.000107 -0.002688 8 H -0.000287 0.000053 -0.000227 9 C -0.003741 0.000008 0.000028 10 O 0.015454 -0.000053 0.000000 11 H -0.000720 -0.000003 0.000000 12 O 0.000256 0.000004 0.000000 13 H 0.513512 -0.007664 -0.000236 14 H -0.007664 0.524831 -0.002678 15 Br -0.000236 -0.002678 34.912360 Mulliken charges: 1 1 C 0.019967 2 C -0.115884 3 C -0.078085 4 C -0.080111 5 C -0.059936 6 C -0.128374 7 H 0.140588 8 H 0.145515 9 C 0.348815 10 O -0.318420 11 H 0.271386 12 O -0.347440 13 H 0.141097 14 H 0.138715 15 Br -0.077833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019967 2 C 0.022831 3 C 0.063012 4 C -0.080111 5 C 0.085579 6 C 0.012214 9 C 0.348815 10 O -0.047034 12 O -0.347440 15 Br -0.077833 Electronic spatial extent (au): = 2780.3327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3901 Y= -0.3107 Z= 0.0000 Tot= 1.4244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4826 YY= -68.6974 ZZ= -71.9029 XY= 7.7665 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5450 YY= 0.3303 ZZ= -2.8753 XY= 7.7665 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6178 YYY= 31.8852 ZZZ= 0.0000 XYY= -40.0928 XXY= 31.0580 XXZ= 0.0000 XZZ= -0.3096 YZZ= 19.4609 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.4611 YYYY= -2268.9444 ZZZZ= -77.9366 XXXY= 16.3585 XXXZ= 0.0000 YYYX= 208.1936 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -538.4310 XXZZ= -87.5322 YYZZ= -448.6124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9170 N-N= 6.944039990505D+02 E-N=-8.522400041002D+03 KE= 2.989170048008D+03 Symmetry A' KE= 2.598467424608D+03 Symmetry A" KE= 3.907026234004D+02 B after Tr= -0.008150 0.000000 -0.004425 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 O,9,B9,4,A8,3,D7,0 H,10,B10,9,A9,4,D8,0 O,9,B11,4,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,6,D11,0 Br,1,B14,2,A13,3,D12,0 Variables: B1=1.38664978 B2=1.38531447 B3=1.39033439 B4=1.39053113 B5=1.38765715 B6=1.08002742 B7=1.08120596 B8=1.48516671 B9=1.34609843 B10=0.96615098 B11=1.20068819 B12=1.08022425 B13=1.08001557 B14=1.89125039 A1=119.05723319 A2=120.07694044 A3=120.123749 A4=121.54705578 A5=120.13813262 A6=118.79330213 A7=121.9519285 A8=112.97235864 A9=106.72286938 A10=124.64180254 A11=120.14937229 A12=120.10911395 A13=119.22787258 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=0. D8=180. D9=180. D10=180. D11=180. D12=180. 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\CC-pVTZ\C7H5Br1O2\ZDANOVSKAIA\25-May -2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\Br-Grignard prod uct (C7H5O2Br)\\0,1\C,0.0124466186,0.,0.0073698383\C,0.0057907655,0.,1 .3940036456\C,1.2134991446,0.,2.0726321526\C,2.4103319096,0.,1.3650863 6\C,2.3989968115,0.,-0.0253985651\C,1.1984942102,0.,-0.7129658241\H,1. 1771214555,0.,-1.7927817458\H,3.3422491366,0.,-0.5538693484\C,3.728202 0167,0.,2.0498772211\O,3.6229419112,0.,3.3918538559\H,4.5236600539,0., 3.7413600031\O,4.7893198134,0.,1.4880221155\H,1.2289041889,0.,3.152746 5506\H,-0.9310898597,0.,1.9313008781\Br,-1.6335669444,0.,-0.9240094575 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-2994.4576485\RMSD=8.843e-09\ RMSF=5.262e-05\Dipole=-0.1715302,0.,0.5335125\Quadrupole=-4.3749267,-2 .1377173,6.512644,0.,2.0938193,0.\PG=CS [SG(C7H5Br1O2)]\\@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 1 hours 32 minutes 42.5 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 10:34:00 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-5066/567362/Gau-17380.chk" ------------------------------ Br-Grignard product (C7H5O2Br) ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0125183307,0.,0.0072477178 C,0,0.0058624776,0.,1.3938815251 C,0,1.2135708568,0.,2.0725100321 C,0,2.4104036217,0.,1.3649642395 C,0,2.3990685236,0.,-0.0255206856 C,0,1.1985659223,0.,-0.7130879446 H,0,1.1771931677,0.,-1.7929038663 H,0,3.3423208488,0.,-0.5539914689 C,0,3.7282737288,0.,2.0497551006 O,0,3.6230136233,0.,3.3917317354 H,0,4.523731766,0.,3.7412378826 O,0,4.7893915255,0.,1.4878999951 H,0,1.228975901,0.,3.1526244301 H,0,-0.9310181476,0.,1.9311787576 Br,0,-1.6334952323,0.,-0.924131578 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3877 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8913 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3853 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.08 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3903 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0802 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3905 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4852 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3835 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0812 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.08 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3461 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.2007 calculate D2E/DX2 analytically ! ! R15 R(10,11) 0.9662 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5471 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.2279 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.2251 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.0572 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.1091 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.8337 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0769 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.1494 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.7737 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1237 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 121.9519 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 117.9243 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2682 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 118.7933 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.9385 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.9268 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.1381 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.9351 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 112.9724 calculate D2E/DX2 analytically ! ! A20 A(4,9,12) 124.6418 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 122.3858 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 106.7229 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,11) 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 0.012518 0.000000 0.007248 2 6 0 0.005862 0.000000 1.393882 3 6 0 1.213571 0.000000 2.072510 4 6 0 2.410404 0.000000 1.364964 5 6 0 2.399069 0.000000 -0.025521 6 6 0 1.198566 0.000000 -0.713088 7 1 0 1.177193 0.000000 -1.792904 8 1 0 3.342321 0.000000 -0.553991 9 6 0 3.728274 0.000000 2.049755 10 8 0 3.623014 0.000000 3.391732 11 1 0 4.523732 0.000000 3.741238 12 8 0 4.789392 0.000000 1.487900 13 1 0 1.228976 0.000000 3.152624 14 1 0 -0.931018 0.000000 1.931179 15 35 0 -1.633495 0.000000 -0.924132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386650 0.000000 3 C 2.389108 1.385314 0.000000 4 C 2.755585 2.404715 1.390334 0.000000 5 C 2.386775 2.782470 2.409800 1.390531 0.000000 6 C 1.387657 2.421128 2.785638 2.405588 1.383458 7 H 2.144065 3.395234 3.865585 3.390124 2.148633 8 H 3.376770 3.863439 3.380841 2.133275 1.081206 9 C 4.240127 3.779751 2.514806 1.485167 2.464459 10 O 4.948778 4.132213 2.746955 2.361823 3.629829 11 H 5.856085 5.091289 3.706996 3.180068 4.324658 12 O 5.001085 4.784453 3.623294 2.382162 2.829149 13 H 3.372412 2.142238 1.080224 2.142779 3.386698 14 H 2.142842 1.080016 2.149241 3.389056 3.862402 15 Br 1.891250 2.839133 4.133479 4.646835 4.131473 6 7 8 9 10 6 C 0.000000 7 H 1.080027 0.000000 8 H 2.149650 2.494530 0.000000 9 C 3.746028 4.612379 2.632196 0.000000 10 O 4.767336 5.732581 3.955695 1.346098 0.000000 11 H 5.558574 6.467306 4.454742 1.869189 0.966151 12 O 4.211695 4.879718 2.502665 1.200688 2.232714 13 H 3.865832 4.945799 4.266759 2.731814 2.405949 14 H 3.395184 4.279410 4.943430 4.660800 4.782512 15 Br 2.839914 2.941893 4.989564 6.131278 6.801291 11 12 13 14 15 11 H 0.000000 12 O 2.268944 0.000000 13 H 3.346921 3.930377 0.000000 14 H 5.747226 5.737559 2.481432 0.000000 15 Br 7.725097 6.860858 4.981333 2.940454 0.000000 Stoichiometry C7H5BrO2 Framework group CS[SG(C7H5BrO2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.994615 0.000000 2 6 0 -1.199073 0.298179 0.000000 3 6 0 -1.172688 -1.086884 0.000000 4 6 0 0.043494 -1.760626 0.000000 5 6 0 1.236777 -1.046727 0.000000 6 6 0 1.221750 0.336649 0.000000 7 1 0 2.142058 0.901885 0.000000 8 1 0 2.170133 -1.592487 0.000000 9 6 0 0.120349 -3.243803 0.000000 10 8 0 -1.090147 -3.832598 0.000000 11 1 0 -0.935415 -4.786278 0.000000 12 8 0 1.142178 -3.874294 0.000000 13 1 0 -2.096276 -1.647125 0.000000 14 1 0 -2.136812 0.833976 0.000000 15 35 0 -0.030388 2.885621 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9073176 0.3710194 0.3388444 Standard basis: CC-pVTZ (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 259 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 383 basis functions, 750 primitive gaussians, 439 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4039990505 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. NBasis= 383 RedAO= T EigKep= 4.09D-05 NBF= 259 124 NBsUse= 383 1.00D-06 EigRej= -1.00D+00 NBFU= 259 124 Initial guess from the checkpoint file: "/scratch/webmo-5066/567362/Gau-17380.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') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -2994.45764852 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 383 NBasis= 383 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 383 NOA= 49 NOB= 49 NVA= 334 NVB= 334 **** Warning!!: The largest alpha MO coefficient is 0.32811873D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 16 passes. Estimated number of processors is: 3 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 47 vectors produced by pass 0 Test12= 3.41D-14 2.08D-09 XBig12= 1.06D+02 6.89D+00. AX will form 24 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 1 Test12= 3.41D-14 2.08D-09 XBig12= 9.50D+00 6.63D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 2 Test12= 3.41D-14 2.08D-09 XBig12= 2.87D-01 8.63D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 3 Test12= 3.41D-14 2.08D-09 XBig12= 6.68D-03 1.14D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 4 Test12= 3.41D-14 2.08D-09 XBig12= 7.00D-05 9.08D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 45 vectors produced by pass 5 Test12= 3.41D-14 2.08D-09 XBig12= 4.66D-07 6.74D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 42 vectors produced by pass 6 Test12= 3.41D-14 2.08D-09 XBig12= 2.63D-09 6.28D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 7 Test12= 3.41D-14 2.08D-09 XBig12= 1.22D-11 4.00D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 3.41D-14 2.08D-09 XBig12= 5.44D-14 2.86D-08. 2 vectors produced by pass 9 Test12= 3.41D-14 2.08D-09 XBig12= 1.32D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 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') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (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 -- -485.38661 -63.37462 -57.19505 -57.19277 -57.19265 Alpha occ. eigenvalues -- -19.68139 -19.62484 -10.68870 -10.62061 -10.57490 Alpha occ. eigenvalues -- -10.57241 -10.57043 -10.57038 -10.56959 -9.03903 Alpha occ. eigenvalues -- -6.86199 -6.85330 -6.85296 -2.89590 -2.89275 Alpha occ. eigenvalues -- -2.89239 -2.88440 -2.88439 -1.25075 -1.15371 Alpha occ. eigenvalues -- -1.00367 -0.92465 -0.87593 -0.84974 -0.75392 Alpha occ. eigenvalues -- -0.72399 -0.68290 -0.62800 -0.59341 -0.55338 Alpha occ. eigenvalues -- -0.55222 -0.54905 -0.53655 -0.51828 -0.48715 Alpha occ. eigenvalues -- -0.47840 -0.43518 -0.43302 -0.41390 -0.39024 Alpha occ. eigenvalues -- -0.37162 -0.36002 -0.33712 -0.31314 Alpha virt. eigenvalues -- -0.03333 -0.00129 0.02884 0.06530 0.08267 Alpha virt. eigenvalues -- 0.08980 0.09794 0.12098 0.14613 0.18845 Alpha virt. eigenvalues -- 0.19952 0.22997 0.23635 0.25674 0.25791 Alpha virt. eigenvalues -- 0.26539 0.27569 0.27650 0.29575 0.30502 Alpha virt. eigenvalues -- 0.32177 0.33033 0.33186 0.33444 0.33532 Alpha virt. eigenvalues -- 0.35924 0.36860 0.37996 0.38373 0.39937 Alpha virt. eigenvalues -- 0.40546 0.41397 0.42170 0.42986 0.43936 Alpha virt. eigenvalues -- 0.45699 0.45974 0.47466 0.48244 0.48812 Alpha virt. eigenvalues -- 0.49674 0.51394 0.53335 0.53532 0.54302 Alpha virt. eigenvalues -- 0.58980 0.60757 0.60917 0.61055 0.62982 Alpha virt. eigenvalues -- 0.63692 0.63992 0.65676 0.65837 0.66519 Alpha virt. eigenvalues -- 0.69672 0.69674 0.72623 0.73837 0.75609 Alpha virt. eigenvalues -- 0.76692 0.77229 0.78842 0.79191 0.79413 Alpha virt. eigenvalues -- 0.81603 0.82663 0.85316 0.87702 0.88124 Alpha virt. eigenvalues -- 0.88701 0.89572 0.90036 0.91734 0.93882 Alpha virt. eigenvalues -- 0.96138 0.96329 0.99068 1.00886 1.03553 Alpha virt. eigenvalues -- 1.04502 1.05858 1.09111 1.09248 1.12172 Alpha virt. eigenvalues -- 1.13888 1.15796 1.18037 1.19611 1.23363 Alpha virt. eigenvalues -- 1.23444 1.24566 1.28374 1.28585 1.30345 Alpha virt. eigenvalues -- 1.30842 1.32436 1.33832 1.35833 1.37012 Alpha virt. eigenvalues -- 1.39061 1.40497 1.42842 1.44156 1.46790 Alpha virt. eigenvalues -- 1.48206 1.49281 1.50801 1.51418 1.52951 Alpha virt. eigenvalues -- 1.54298 1.55702 1.60284 1.60671 1.61935 Alpha virt. eigenvalues -- 1.64801 1.66034 1.70223 1.70673 1.71464 Alpha virt. eigenvalues -- 1.73113 1.76698 1.77875 1.78407 1.80666 Alpha virt. eigenvalues -- 1.84417 1.84925 1.90016 1.92268 1.93806 Alpha virt. eigenvalues -- 1.94907 1.97118 1.98143 2.00103 2.02742 Alpha virt. eigenvalues -- 2.04842 2.07331 2.09733 2.11551 2.12403 Alpha virt. eigenvalues -- 2.15195 2.15469 2.16931 2.20375 2.22032 Alpha virt. eigenvalues -- 2.26342 2.27584 2.28959 2.30319 2.31949 Alpha virt. eigenvalues -- 2.36458 2.37085 2.38452 2.40408 2.41317 Alpha virt. eigenvalues -- 2.44327 2.45736 2.48188 2.49637 2.50656 Alpha virt. eigenvalues -- 2.53486 2.54258 2.57725 2.63411 2.64969 Alpha virt. eigenvalues -- 2.65965 2.66423 2.67372 2.68740 2.71265 Alpha virt. eigenvalues -- 2.73314 2.75828 2.76823 2.77532 2.78382 Alpha virt. eigenvalues -- 2.79211 2.81602 2.85699 2.86982 2.87457 Alpha virt. eigenvalues -- 2.91012 2.93688 2.94496 2.94723 2.96022 Alpha virt. eigenvalues -- 2.99733 3.00616 3.02665 3.03396 3.05048 Alpha virt. eigenvalues -- 3.06470 3.07376 3.08374 3.09269 3.09347 Alpha virt. eigenvalues -- 3.11357 3.11733 3.11815 3.13925 3.14434 Alpha virt. eigenvalues -- 3.17528 3.17842 3.18738 3.19012 3.24959 Alpha virt. eigenvalues -- 3.25499 3.25722 3.30341 3.31091 3.31954 Alpha virt. eigenvalues -- 3.32188 3.32730 3.34642 3.35049 3.35944 Alpha virt. eigenvalues -- 3.41048 3.41191 3.44200 3.44423 3.46649 Alpha virt. eigenvalues -- 3.49097 3.53563 3.54484 3.57422 3.57500 Alpha virt. eigenvalues -- 3.61638 3.65774 3.66212 3.67480 3.69248 Alpha virt. eigenvalues -- 3.72461 3.72810 3.76867 3.78047 3.78309 Alpha virt. eigenvalues -- 3.79982 3.81046 3.81711 3.82158 3.83916 Alpha virt. eigenvalues -- 3.84156 3.88236 3.90000 3.92021 3.97274 Alpha virt. eigenvalues -- 4.00313 4.02050 4.02859 4.03409 4.08243 Alpha virt. eigenvalues -- 4.08829 4.12524 4.13210 4.13948 4.14427 Alpha virt. eigenvalues -- 4.18474 4.18790 4.20817 4.23870 4.24826 Alpha virt. eigenvalues -- 4.26744 4.28888 4.29956 4.30951 4.33331 Alpha virt. eigenvalues -- 4.33506 4.34126 4.39551 4.42959 4.47459 Alpha virt. eigenvalues -- 4.50734 4.53308 4.60854 4.64985 4.66530 Alpha virt. eigenvalues -- 4.68640 4.72401 4.72557 4.74257 4.75385 Alpha virt. eigenvalues -- 4.86494 4.87209 4.95439 4.97695 4.98733 Alpha virt. eigenvalues -- 5.00736 5.05457 5.09529 5.12313 5.16821 Alpha virt. eigenvalues -- 5.21512 5.21827 5.24884 5.31199 5.32882 Alpha virt. eigenvalues -- 5.40235 5.51458 5.53671 5.54368 5.60105 Alpha virt. eigenvalues -- 5.72686 5.74074 5.84669 5.86077 5.90068 Alpha virt. eigenvalues -- 5.94124 6.14978 6.16306 6.21206 6.25445 Alpha virt. eigenvalues -- 6.33098 6.42171 6.43863 6.45646 6.56455 Alpha virt. eigenvalues -- 6.63599 6.69915 6.73901 6.85389 6.85606 Alpha virt. eigenvalues -- 6.98023 7.03120 7.17170 7.32215 7.45379 Alpha virt. eigenvalues -- 8.27869 10.61638 11.94995 12.36167 12.55497 Alpha virt. eigenvalues -- 12.90434 13.41888 13.74720 15.41367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043011 0.444704 -0.054027 -0.048443 -0.046399 0.430588 2 C 0.444704 5.006146 0.486934 -0.068535 -0.017756 -0.056189 3 C -0.054027 0.486934 4.946254 0.374297 -0.078126 -0.024909 4 C -0.048443 -0.068535 0.374297 5.697888 0.379058 -0.059471 5 C -0.046399 -0.017756 -0.078126 0.379058 4.986607 0.473314 6 C 0.430588 -0.056189 -0.024909 -0.059471 0.473314 5.030080 7 H -0.056251 0.007559 -0.001573 0.008018 -0.041996 0.430609 8 H 0.006615 -0.000375 0.003333 -0.060948 0.427546 -0.036735 9 C -0.002830 0.004536 0.000917 0.190975 -0.060848 0.009888 10 O 0.000034 0.001596 0.028175 -0.153918 0.006380 -0.000049 11 H 0.000020 -0.000054 -0.003333 0.029349 -0.000884 -0.000020 12 O -0.000212 0.000046 0.004264 -0.163126 0.021913 0.003287 13 H 0.006520 -0.042286 0.426549 -0.051795 0.004061 -0.000766 14 H -0.055644 0.427906 -0.039409 0.007970 -0.001753 0.007824 15 Br 0.312350 -0.078348 0.008741 -0.001208 0.008817 -0.079077 7 8 9 10 11 12 1 C -0.056251 0.006615 -0.002830 0.000034 0.000020 -0.000212 2 C 0.007559 -0.000375 0.004536 0.001596 -0.000054 0.000046 3 C -0.001573 0.003333 0.000917 0.028175 -0.003333 0.004264 4 C 0.008018 -0.060948 0.190975 -0.153918 0.029349 -0.163126 5 C -0.041996 0.427546 -0.060848 0.006380 -0.000884 0.021913 6 C 0.430609 -0.036735 0.009888 -0.000049 -0.000020 0.003287 7 H 0.523022 -0.007120 -0.000096 0.000001 -0.000001 -0.000012 8 H -0.007120 0.512563 -0.006644 0.000826 -0.000128 0.016012 9 C -0.000096 -0.006644 4.306341 0.464328 -0.042507 0.790831 10 O 0.000001 0.000826 0.464328 7.746978 0.307858 -0.099190 11 H -0.000001 -0.000128 -0.042507 0.307858 0.428730 0.010305 12 O -0.000012 0.016012 0.790831 -0.099190 0.010305 7.763061 13 H 0.000047 -0.000287 -0.003741 0.015454 -0.000720 0.000256 14 H -0.000107 0.000053 0.000008 -0.000053 -0.000003 0.000004 15 Br -0.002688 -0.000227 0.000028 0.000000 0.000000 0.000000 13 14 15 1 C 0.006520 -0.055644 0.312350 2 C -0.042286 0.427906 -0.078348 3 C 0.426549 -0.039409 0.008741 4 C -0.051795 0.007970 -0.001208 5 C 0.004061 -0.001753 0.008817 6 C -0.000766 0.007824 -0.079077 7 H 0.000047 -0.000107 -0.002688 8 H -0.000287 0.000053 -0.000227 9 C -0.003741 0.000008 0.000028 10 O 0.015454 -0.000053 0.000000 11 H -0.000720 -0.000003 0.000000 12 O 0.000256 0.000004 0.000000 13 H 0.513512 -0.007664 -0.000236 14 H -0.007664 0.524831 -0.002678 15 Br -0.000236 -0.002678 34.912359 Mulliken charges: 1 1 C 0.019965 2 C -0.115885 3 C -0.078086 4 C -0.080111 5 C -0.059935 6 C -0.128373 7 H 0.140588 8 H 0.145515 9 C 0.348814 10 O -0.318421 11 H 0.271387 12 O -0.347439 13 H 0.141097 14 H 0.138715 15 Br -0.077832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019965 2 C 0.022830 3 C 0.063012 4 C -0.080111 5 C 0.085581 6 C 0.012214 9 C 0.348814 10 O -0.047035 12 O -0.347439 15 Br -0.077832 APT charges: 1 1 C 0.432642 2 C -0.201784 3 C 0.038921 4 C -0.273836 5 C 0.032169 6 C -0.193148 7 H 0.071208 8 H 0.085505 9 C 1.407495 10 O -0.779470 11 H 0.325698 12 O -0.838070 13 H 0.078118 14 H 0.070183 15 Br -0.255629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432642 2 C -0.131601 3 C 0.117039 4 C -0.273836 5 C 0.117673 6 C -0.121941 9 C 1.407495 10 O -0.453772 12 O -0.838070 15 Br -0.255629 Electronic spatial extent (au): = 2780.3326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3901 Y= -0.3107 Z= 0.0000 Tot= 1.4244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4826 YY= -68.6973 ZZ= -71.9029 XY= 7.7664 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5450 YY= 0.3303 ZZ= -2.8753 XY= 7.7664 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6178 YYY= 31.8852 ZZZ= 0.0000 XYY= -40.0927 XXY= 31.0580 XXZ= 0.0000 XZZ= -0.3096 YZZ= 19.4609 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.4610 YYYY= -2268.9433 ZZZZ= -77.9366 XXXY= 16.3585 XXXZ= 0.0000 YYYX= 208.1933 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -538.4309 XXZZ= -87.5322 YYZZ= -448.6124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9170 N-N= 6.944039990505D+02 E-N=-8.522400040417D+03 KE= 2.989170043744D+03 Symmetry A' KE= 2.598467422290D+03 Symmetry A" KE= 3.907026214544D+02 Exact polarizability: 98.176 -1.671 157.021 0.000 0.000 51.111 Approx polarizability: 142.323 -4.186 178.272 0.000 0.000 74.446 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 1 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- 0.0142 0.0145 0.0145 2.9948 10.1834 32.9090 Low frequencies --- 74.1820 81.0281 159.1245 Diagonal vibrational polarizability: 7.0456817 18.2641006 18.2573923 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 -- 73.7046 81.0170 159.1221 Red. masses -- 6.9127 8.6537 9.0453 Frc consts -- 0.0221 0.0335 0.1349 IR Inten -- 0.9816 0.1343 1.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.21 0.21 0.00 0.00 2 6 0.00 0.00 -0.23 0.00 0.00 0.26 0.22 -0.01 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 0.25 0.23 0.01 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.21 0.23 0.00 0.00 5 6 0.00 0.00 0.15 0.00 0.00 0.29 0.23 0.00 0.00 6 6 0.00 0.00 0.17 0.00 0.00 0.30 0.22 0.02 0.00 7 1 0.00 0.00 0.33 0.00 0.00 0.31 0.22 0.02 0.00 8 1 0.00 0.00 0.27 0.00 0.00 0.28 0.24 0.01 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 -0.10 -0.03 -0.01 0.00 10 8 0.00 0.00 0.41 0.00 0.00 -0.18 -0.19 0.28 0.00 11 1 0.00 0.00 0.34 0.00 0.00 -0.41 -0.42 0.25 0.00 12 8 0.00 0.00 -0.35 0.00 0.00 -0.31 -0.19 -0.27 0.00 13 1 0.00 0.00 -0.34 0.00 0.00 0.22 0.24 0.01 0.00 14 1 0.00 0.00 -0.39 0.00 0.00 0.23 0.22 -0.02 0.00 15 35 0.00 0.00 0.01 0.00 0.00 -0.13 -0.13 0.00 0.00 4 5 6 A' A" A' Frequencies -- 252.5869 257.7426 290.9994 Red. masses -- 17.9780 6.0802 5.5555 Frc consts -- 0.6758 0.2380 0.2772 IR Inten -- 0.2888 0.2548 1.0350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 0.00 0.00 -0.32 0.28 0.00 0.00 2 6 -0.08 0.07 0.00 0.00 0.00 -0.23 0.20 0.15 0.00 3 6 -0.07 0.12 0.00 0.00 0.00 0.17 -0.05 0.15 0.00 4 6 -0.01 0.27 0.00 0.00 0.00 0.37 -0.14 0.01 0.00 5 6 0.05 0.14 0.00 0.00 0.00 0.17 -0.04 -0.14 0.00 6 6 0.04 0.09 0.00 0.00 0.00 -0.23 0.21 -0.13 0.00 7 1 -0.02 0.19 0.00 0.00 0.00 -0.35 0.31 -0.28 0.00 8 1 -0.01 0.04 0.00 0.00 0.00 0.24 -0.14 -0.31 0.00 9 6 0.00 0.37 0.00 0.00 0.00 0.12 -0.10 0.02 0.00 10 8 -0.02 0.43 0.00 0.00 0.00 -0.08 0.01 -0.19 0.00 11 1 -0.10 0.42 0.00 0.00 0.00 -0.43 0.19 -0.16 0.00 12 8 0.03 0.42 0.00 0.00 0.00 -0.12 0.01 0.19 0.00 13 1 -0.01 0.04 0.00 0.00 0.00 0.25 -0.14 0.29 0.00 14 1 -0.02 0.17 0.00 0.00 0.00 -0.36 0.30 0.31 0.00 15 35 0.01 -0.33 0.00 0.00 0.00 0.04 -0.07 -0.01 0.00 7 8 9 A" A' A" Frequencies -- 423.6249 473.7415 481.6252 Red. masses -- 2.9234 6.9022 2.9457 Frc consts -- 0.3091 0.9127 0.4026 IR Inten -- 0.1450 27.6893 29.1374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 0.00 0.00 0.00 0.29 2 6 0.00 0.00 0.20 0.00 0.19 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.21 0.10 0.19 0.00 0.00 0.00 -0.12 4 6 0.00 0.00 0.00 0.07 0.11 0.00 0.00 0.00 0.20 5 6 0.00 0.00 0.21 0.05 0.26 0.00 0.00 0.00 -0.12 6 6 0.00 0.00 -0.20 -0.01 0.27 0.00 0.00 0.00 -0.05 7 1 0.00 0.00 -0.44 -0.05 0.34 0.00 0.00 0.00 -0.34 8 1 0.00 0.00 0.46 0.12 0.37 0.00 0.00 0.00 -0.45 9 6 0.00 0.00 0.00 -0.08 -0.05 0.00 0.00 0.00 0.13 10 8 0.00 0.00 0.01 0.02 -0.32 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.06 0.40 -0.26 0.00 0.00 0.00 -0.45 12 8 0.00 0.00 -0.01 -0.15 -0.15 0.00 0.00 0.00 -0.03 13 1 0.00 0.00 -0.47 0.10 0.17 0.00 0.00 0.00 -0.43 14 1 0.00 0.00 0.44 -0.02 0.16 0.00 0.00 0.00 -0.35 15 35 0.00 0.00 0.00 0.01 -0.09 0.00 0.00 0.00 -0.01 10 11 12 A' A" A' Frequencies -- 513.9443 599.1812 641.4702 Red. masses -- 7.2956 1.2161 7.1012 Frc consts -- 1.1354 0.2572 1.7216 IR Inten -- 6.0051 56.4541 1.2888 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 0.00 0.00 0.00 0.06 -0.13 0.00 0.00 2 6 0.01 0.20 0.00 0.00 0.00 -0.03 -0.22 0.29 0.00 3 6 -0.19 0.18 0.00 0.00 0.00 0.02 0.22 0.29 0.00 4 6 -0.18 0.00 0.00 0.00 0.00 0.06 0.12 0.00 0.00 5 6 -0.24 0.00 0.00 0.00 0.00 0.03 0.22 -0.28 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.22 -0.29 0.00 7 1 0.08 -0.16 0.00 0.00 0.00 -0.17 -0.28 -0.18 0.00 8 1 -0.29 -0.10 0.00 0.00 0.00 -0.06 0.28 -0.17 0.00 9 6 0.24 -0.08 0.00 0.00 0.00 -0.06 0.01 -0.01 0.00 10 8 0.18 0.20 0.00 0.00 0.00 -0.06 0.03 0.01 0.00 11 1 -0.13 0.15 0.00 0.00 0.00 0.96 0.00 0.00 0.00 12 8 0.12 -0.35 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 13 1 -0.30 0.36 0.00 0.00 0.00 -0.07 0.28 0.18 0.00 14 1 0.09 0.34 0.00 0.00 0.00 -0.15 -0.29 0.17 0.00 15 35 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 14 15 A' A" A" Frequencies -- 676.1551 722.1277 794.8484 Red. masses -- 4.6950 3.5784 3.1394 Frc consts -- 1.2647 1.0994 1.1686 IR Inten -- 24.9930 32.7915 67.1625 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.18 0.00 0.00 0.00 -0.22 0.00 0.00 0.16 2 6 -0.13 -0.04 0.00 0.00 0.00 0.14 0.00 0.00 -0.10 3 6 -0.15 -0.04 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 4 6 -0.01 0.17 0.00 0.00 0.00 0.16 0.00 0.00 -0.17 5 6 0.12 -0.05 0.00 0.00 0.00 -0.16 0.00 0.00 0.01 6 6 0.12 -0.06 0.00 0.00 0.00 0.14 0.00 0.00 -0.10 7 1 0.05 0.05 0.00 0.00 0.00 0.46 0.00 0.00 0.20 8 1 0.01 -0.24 0.00 0.00 0.00 -0.24 0.00 0.00 0.58 9 6 -0.01 0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.31 10 8 0.21 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 -0.08 11 1 0.77 0.07 0.00 0.00 0.00 0.44 0.00 0.00 0.21 12 8 -0.22 -0.12 0.00 0.00 0.00 -0.07 0.00 0.00 -0.09 13 1 -0.05 -0.20 0.00 0.00 0.00 -0.22 0.00 0.00 0.59 14 1 -0.05 0.09 0.00 0.00 0.00 0.51 0.00 0.00 0.23 15 35 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A' A" A" Frequencies -- 802.1734 873.6778 894.8971 Red. masses -- 5.0912 1.2765 1.7952 Frc consts -- 1.9302 0.5741 0.8470 IR Inten -- 49.1355 0.6226 15.7315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.24 -0.08 0.00 0.00 0.00 0.10 0.00 0.00 -0.06 3 6 0.19 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 -0.04 4 6 0.00 -0.10 0.00 0.00 0.00 -0.03 0.00 0.00 0.14 5 6 -0.19 -0.05 0.00 0.00 0.00 -0.05 0.00 0.00 -0.08 6 6 -0.24 -0.09 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 7 1 -0.09 -0.34 0.00 0.00 0.00 0.41 0.00 0.00 0.74 8 1 -0.11 0.10 0.00 0.00 0.00 0.38 0.00 0.00 0.44 9 6 -0.05 0.16 0.00 0.00 0.00 0.04 0.00 0.00 -0.14 10 8 0.17 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 11 1 0.59 0.12 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 12 8 -0.17 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 13 1 0.11 0.11 0.00 0.00 0.00 -0.49 0.00 0.00 0.17 14 1 0.10 -0.33 0.00 0.00 0.00 -0.65 0.00 0.00 0.41 15 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A" A" A' Frequencies -- 1016.0811 1028.3254 1036.7450 Red. masses -- 1.3755 1.3629 4.5158 Frc consts -- 0.8367 0.8491 2.8598 IR Inten -- 0.1110 0.0277 41.4583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.20 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 -0.04 -0.19 0.03 0.00 3 6 0.00 0.00 0.13 0.00 0.00 0.04 0.29 0.09 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 -0.08 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.13 -0.29 0.08 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.11 0.20 0.05 0.00 7 1 0.00 0.00 0.17 0.00 0.00 -0.59 0.32 -0.16 0.00 8 1 0.00 0.00 -0.24 0.00 0.00 0.73 -0.43 -0.14 0.00 9 6 0.00 0.00 0.03 0.00 0.00 -0.02 -0.03 -0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 0.00 13 1 0.00 0.00 -0.75 0.00 0.00 -0.22 0.43 -0.11 0.00 14 1 0.00 0.00 0.57 0.00 0.00 0.20 -0.33 -0.21 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 23 24 A' A' A' Frequencies -- 1112.4634 1133.6698 1144.5482 Red. masses -- 2.6971 1.8426 2.3091 Frc consts -- 1.9666 1.3952 1.7822 IR Inten -- 29.3477 91.4453 37.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.31 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 2 6 -0.13 0.01 0.00 0.02 -0.04 0.00 0.08 -0.10 0.00 3 6 -0.03 -0.08 0.00 0.00 0.05 0.00 0.05 0.09 0.00 4 6 0.00 -0.01 0.00 -0.04 -0.11 0.00 -0.01 0.19 0.00 5 6 0.05 -0.09 0.00 0.06 -0.07 0.00 -0.03 -0.04 0.00 6 6 0.14 0.04 0.00 0.04 0.11 0.00 -0.05 0.00 0.00 7 1 0.34 -0.25 0.00 -0.24 0.58 0.00 -0.19 0.24 0.00 8 1 -0.17 -0.48 0.00 -0.06 -0.30 0.00 -0.38 -0.63 0.00 9 6 0.00 0.00 0.00 -0.08 -0.08 0.00 0.09 0.08 0.00 10 8 0.00 0.00 0.00 0.11 0.04 0.00 -0.12 -0.06 0.00 11 1 -0.01 0.00 0.00 -0.17 0.00 0.00 0.12 -0.02 0.00 12 8 0.00 0.00 0.00 -0.04 0.03 0.00 0.06 -0.05 0.00 13 1 0.10 -0.31 0.00 -0.27 0.51 0.00 0.02 0.18 0.00 14 1 -0.38 -0.40 0.00 -0.11 -0.27 0.00 -0.10 -0.45 0.00 15 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A' A' A' Frequencies -- 1204.0874 1227.6237 1326.5569 Red. masses -- 1.2094 1.5771 2.0193 Frc consts -- 1.0331 1.4004 2.0937 IR Inten -- 103.3340 134.7503 3.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.22 0.01 0.00 2 6 -0.04 -0.03 0.00 -0.03 0.06 0.00 -0.06 -0.04 0.00 3 6 -0.03 0.05 0.00 0.00 -0.04 0.00 -0.07 0.09 0.00 4 6 0.01 -0.05 0.00 0.02 -0.14 0.00 0.04 -0.01 0.00 5 6 0.02 0.01 0.00 -0.02 -0.05 0.00 -0.07 -0.11 0.00 6 6 0.04 -0.02 0.00 0.01 0.06 0.00 -0.05 0.05 0.00 7 1 0.19 -0.26 0.00 -0.17 0.37 0.00 -0.27 0.40 0.00 8 1 0.23 0.38 0.00 -0.09 -0.19 0.00 0.23 0.42 0.00 9 6 0.03 0.03 0.00 0.03 0.04 0.00 0.01 0.01 0.00 10 8 -0.06 0.00 0.00 -0.10 0.03 0.00 0.00 -0.01 0.00 11 1 0.37 0.06 0.00 0.74 0.14 0.00 -0.06 -0.01 0.00 12 8 0.02 -0.01 0.00 0.04 -0.01 0.00 -0.01 0.01 0.00 13 1 -0.30 0.49 0.00 0.02 -0.08 0.00 0.26 -0.45 0.00 14 1 -0.24 -0.39 0.00 0.16 0.39 0.00 -0.23 -0.34 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A' A' A' Frequencies -- 1338.8808 1402.0620 1452.1310 Red. masses -- 2.4770 2.8821 3.2099 Frc consts -- 2.6161 3.3381 3.9880 IR Inten -- 3.2341 181.8777 38.5225 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.02 0.00 0.17 -0.01 0.00 2 6 -0.10 -0.13 0.00 -0.04 0.06 0.00 -0.04 0.17 0.00 3 6 -0.05 0.06 0.00 0.03 -0.08 0.00 -0.05 -0.17 0.00 4 6 0.24 0.00 0.00 0.02 -0.13 0.00 0.18 0.02 0.00 5 6 -0.05 -0.06 0.00 -0.04 -0.02 0.00 -0.03 0.19 0.00 6 6 -0.10 0.13 0.00 0.05 -0.02 0.00 -0.06 -0.17 0.00 7 1 0.26 -0.47 0.00 -0.12 0.25 0.00 -0.32 0.21 0.00 8 1 -0.19 -0.31 0.00 0.02 0.07 0.00 -0.35 -0.32 0.00 9 6 -0.01 -0.01 0.00 0.20 0.27 0.00 -0.05 -0.07 0.00 10 8 0.02 -0.01 0.00 -0.02 -0.10 0.00 0.01 0.01 0.00 11 1 -0.12 -0.03 0.00 -0.76 -0.19 0.00 0.07 0.02 0.00 12 8 -0.02 0.02 0.00 -0.08 0.00 0.00 -0.01 0.02 0.00 13 1 -0.23 0.34 0.00 -0.19 0.29 0.00 -0.33 0.24 0.00 14 1 0.23 0.45 0.00 -0.01 0.13 0.00 -0.36 -0.35 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A' A' A' Frequencies -- 1540.9608 1657.2170 1674.8095 Red. masses -- 2.5932 7.8524 6.1436 Frc consts -- 3.6280 12.7061 10.1532 IR Inten -- 14.5868 4.7353 96.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.38 0.00 0.00 0.01 0.12 0.00 2 6 -0.12 -0.14 0.00 0.23 0.09 0.00 -0.06 -0.27 0.00 3 6 0.10 -0.06 0.00 -0.25 0.14 0.00 -0.11 0.32 0.00 4 6 0.01 0.16 0.00 0.43 0.01 0.00 -0.01 -0.25 0.00 5 6 -0.10 -0.04 0.00 -0.24 -0.12 0.00 0.11 0.33 0.00 6 6 0.12 -0.14 0.00 0.24 -0.11 0.00 0.06 -0.27 0.00 7 1 -0.23 0.45 0.00 0.02 0.30 0.00 -0.22 0.16 0.00 8 1 0.12 0.38 0.00 -0.03 0.29 0.00 -0.28 -0.33 0.00 9 6 -0.04 -0.06 0.00 0.01 -0.06 0.00 0.02 0.04 0.00 10 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.01 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 12 8 0.02 -0.01 0.00 -0.04 0.04 0.00 -0.02 0.01 0.00 13 1 -0.17 0.41 0.00 0.01 -0.34 0.00 0.29 -0.32 0.00 14 1 0.20 0.45 0.00 0.04 -0.30 0.00 0.21 0.18 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A' A' Frequencies -- 1860.7658 3209.0883 3211.8276 Red. masses -- 10.5187 1.0901 1.0906 Frc consts -- 21.4583 6.6141 6.6285 IR Inten -- 390.9288 0.9257 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.07 -0.04 0.00 3 6 0.03 0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 4 6 -0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.00 -0.07 0.04 0.00 -0.02 0.01 0.00 6 6 -0.02 0.00 0.00 0.03 0.01 0.00 0.01 0.00 0.00 7 1 0.01 -0.04 0.00 -0.32 -0.19 0.00 -0.09 -0.05 0.00 8 1 0.02 -0.05 0.00 0.77 -0.44 0.00 0.19 -0.11 0.00 9 6 0.60 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.45 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.39 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.04 0.00 -0.08 -0.05 0.00 0.32 0.19 0.00 14 1 0.01 0.03 0.00 0.20 -0.11 0.00 -0.77 0.44 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 3226.6617 3230.1395 3827.3201 Red. masses -- 1.0954 1.0950 1.0645 Frc consts -- 6.7197 6.7315 9.1874 IR Inten -- 0.1191 0.1927 139.6255 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 -0.01 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 -0.07 -0.04 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 -0.04 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.76 0.47 0.00 -0.17 -0.10 0.00 0.00 0.00 0.00 8 1 0.33 -0.19 0.00 -0.07 0.04 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.99 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.18 0.11 0.00 0.77 0.46 0.00 0.00 0.00 0.00 14 1 0.07 -0.04 0.00 0.33 -0.19 0.00 0.00 0.00 0.00 15 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 35 and mass 78.91834 Molecular mass: 199.94729 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 461.887514864.277615326.16512 X -0.00933 0.99996 0.00000 Y 0.99996 0.00933 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) 0.18752 0.01781 0.01626 Rotational constants (GHZ): 3.90732 0.37102 0.33884 Zero-point vibrational energy 280372.4 (Joules/Mol) 67.01061 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.04 116.57 228.94 363.42 370.83 (Kelvin) 418.68 609.50 681.61 692.95 739.45 862.09 922.93 972.84 1038.98 1143.61 1154.15 1257.03 1287.56 1461.91 1479.53 1491.64 1600.58 1631.10 1646.75 1732.41 1766.27 1908.62 1926.35 2017.25 2089.29 2217.10 2384.36 2409.67 2677.22 4617.16 4621.10 4642.44 4647.44 5506.65 Zero-point correction= 0.106788 (Hartree/Particle) Thermal correction to Energy= 0.115218 Thermal correction to Enthalpy= 0.116162 Thermal correction to Gibbs Free Energy= 0.071652 Sum of electronic and zero-point Energies= -2994.350860 Sum of electronic and thermal Energies= -2994.342430 Sum of electronic and thermal Enthalpies= -2994.341486 Sum of electronic and thermal Free Energies= -2994.385997 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.301 31.039 93.680 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.783 Rotational 0.889 2.981 30.860 Vibrational 70.523 25.078 21.037 Vibration 1 0.599 1.966 4.052 Vibration 2 0.600 1.962 3.866 Vibration 3 0.621 1.892 2.560 Vibration 4 0.664 1.758 1.712 Vibration 5 0.667 1.750 1.677 Vibration 6 0.687 1.690 1.468 Vibration 7 0.786 1.419 0.880 Vibration 8 0.831 1.308 0.727 Vibration 9 0.838 1.291 0.706 Vibration 10 0.869 1.219 0.624 Vibration 11 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.110275D-32 -32.957524 -75.887504 Total V=0 0.145056D+17 16.161536 37.213312 Vib (Bot) 0.801339D-47 -47.096184 -108.442971 Vib (Bot) 1 0.279680D+01 0.446661 1.028474 Vib (Bot) 2 0.254158D+01 0.405103 0.932785 Vib (Bot) 3 0.127085D+01 0.104094 0.239684 Vib (Bot) 4 0.771740D+00 -0.112529 -0.259107 Vib (Bot) 5 0.754422D+00 -0.122386 -0.281804 Vib (Bot) 6 0.656802D+00 -0.182565 -0.420373 Vib (Bot) 7 0.413342D+00 -0.383691 -0.883481 Vib (Bot) 8 0.354923D+00 -0.449866 -1.035855 Vib (Bot) 9 0.346770D+00 -0.459958 -1.059093 Vib (Bot) 10 0.315809D+00 -0.500575 -1.152617 Vib (Bot) 11 0.249416D+00 -0.603075 -1.388632 Vib (V=0) 0.105409D+03 2.022877 4.657846 Vib (V=0) 1 0.334114D+01 0.523894 1.206312 Vib (V=0) 2 0.309029D+01 0.490000 1.128266 Vib (V=0) 3 0.186567D+01 0.270835 0.623620 Vib (V=0) 4 0.141956D+01 0.152153 0.350344 Vib (V=0) 5 0.140507D+01 0.147698 0.340087 Vib (V=0) 6 0.132546D+01 0.122368 0.281762 Vib (V=0) 7 0.114873D+01 0.060218 0.138657 Vib (V=0) 8 0.111316D+01 0.046559 0.107207 Vib (V=0) 9 0.110848D+01 0.044728 0.102991 Vib (V=0) 10 0.109138D+01 0.037978 0.087447 Vib (V=0) 11 0.105876D+01 0.024796 0.057095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111129D+09 8.045828 18.526205 Rotational 0.123831D+07 6.092831 14.029262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038341 0.000000000 0.000034774 2 6 0.000034180 0.000000000 -0.000042119 3 6 0.000092318 0.000000000 -0.000036120 4 6 -0.000128639 0.000000000 0.000013532 5 6 0.000022547 0.000000000 0.000041228 6 6 -0.000011369 0.000000000 0.000042121 7 1 -0.000006813 0.000000000 0.000007795 8 1 -0.000006602 0.000000000 -0.000000350 9 6 -0.000055856 0.000000000 0.000177571 10 8 -0.000118773 0.000000000 -0.000141736 11 1 0.000041491 0.000000000 -0.000039757 12 8 0.000073816 0.000000000 -0.000096914 13 1 0.000005158 0.000000000 0.000013308 14 1 0.000011110 0.000000000 0.000011106 15 35 0.000009092 0.000000000 0.000015562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177571 RMS 0.000052538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162731 RMS 0.000041777 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 --- 0.00494 0.01741 0.01796 0.01850 0.01944 Eigenvalues --- 0.02156 0.02421 0.02658 0.02882 0.02961 Eigenvalues --- 0.03129 0.07088 0.11083 0.11376 0.11730 Eigenvalues --- 0.12501 0.15317 0.15591 0.17743 0.19193 Eigenvalues --- 0.19336 0.20869 0.24491 0.24786 0.26779 Eigenvalues --- 0.29319 0.36152 0.36396 0.36603 0.36717 Eigenvalues --- 0.38530 0.42759 0.43864 0.45413 0.48812 Eigenvalues --- 0.48959 0.53242 0.53635 0.92046 Angle between quadratic step and forces= 21.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021635 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.17D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62039 -0.00005 0.00000 -0.00012 -0.00012 2.62027 R2 2.62229 -0.00005 0.00000 -0.00007 -0.00007 2.62222 R3 3.57395 -0.00002 0.00000 -0.00003 -0.00003 3.57391 R4 2.61786 -0.00005 0.00000 -0.00005 -0.00005 2.61782 R5 2.04093 -0.00001 0.00000 -0.00001 -0.00001 2.04092 R6 2.62735 -0.00013 0.00000 -0.00029 -0.00029 2.62706 R7 2.04133 0.00001 0.00000 0.00002 0.00002 2.04135 R8 2.62772 -0.00008 0.00000 -0.00014 -0.00014 2.62759 R9 2.80656 -0.00010 0.00000 -0.00017 -0.00017 2.80639 R10 2.61436 -0.00005 0.00000 -0.00009 -0.00009 2.61427 R11 2.04318 0.00000 0.00000 -0.00002 -0.00002 2.04316 R12 2.04096 -0.00001 0.00000 -0.00001 -0.00001 2.04094 R13 2.54376 -0.00016 0.00000 -0.00039 -0.00039 2.54337 R14 2.26897 0.00011 0.00000 0.00015 0.00015 2.26913 R15 1.82576 0.00002 0.00000 0.00007 0.00007 1.82583 A1 2.12140 0.00001 0.00000 0.00007 0.00007 2.12147 A2 2.08092 0.00000 0.00000 -0.00002 -0.00002 2.08089 A3 2.08087 -0.00001 0.00000 -0.00004 -0.00004 2.08083 A4 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A5 2.09630 0.00001 0.00000 0.00005 0.00005 2.09635 A6 2.10895 -0.00001 0.00000 -0.00005 -0.00005 2.10889 A7 2.09574 -0.00003 0.00000 -0.00015 -0.00015 2.09558 A8 2.09700 0.00002 0.00000 0.00005 0.00005 2.09705 A9 2.09045 0.00002 0.00000 0.00011 0.00011 2.09055 A10 2.09655 0.00007 0.00000 0.00027 0.00027 2.09683 A11 2.12846 -0.00003 0.00000 -0.00008 -0.00008 2.12839 A12 2.05817 -0.00004 0.00000 -0.00019 -0.00019 2.05797 A13 2.09908 -0.00003 0.00000 -0.00014 -0.00014 2.09894 A14 2.07333 0.00001 0.00000 0.00002 0.00002 2.07336 A15 2.11077 0.00002 0.00000 0.00012 0.00012 2.11089 A16 2.07566 -0.00001 0.00000 -0.00004 -0.00004 2.07562 A17 2.09681 0.00001 0.00000 -0.00001 -0.00001 2.09680 A18 2.11072 0.00001 0.00000 0.00005 0.00005 2.11076 A19 1.97174 -0.00009 0.00000 -0.00015 -0.00015 1.97159 A20 2.17541 -0.00001 0.00000 -0.00007 -0.00007 2.17534 A21 2.13604 0.00009 0.00000 0.00022 0.00022 2.13626 A22 1.86267 -0.00008 0.00000 -0.00032 -0.00032 1.86234 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 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 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.354846D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3877 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8913 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3853 -DE/DX = 0.0 ! ! R5 R(2,14) 1.08 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3903 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.0802 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3905 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4852 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3835 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.0812 -DE/DX = 0.0 ! ! R12 R(6,7) 1.08 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3461 -DE/DX = -0.0002 ! ! R14 R(9,12) 1.2007 -DE/DX = 0.0001 ! ! R15 R(10,11) 0.9662 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.5471 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.2279 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.2251 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.0572 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.1091 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.8337 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0769 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.1494 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7737 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1237 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 121.9519 -DE/DX = 0.0 ! ! A12 A(5,4,9) 117.9243 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2682 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.7933 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.9385 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9268 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.1381 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.9351 -DE/DX = 0.0 ! ! A19 A(4,9,10) 112.9724 -DE/DX = -0.0001 ! ! A20 A(4,9,12) 124.6418 -DE/DX = 0.0 ! ! A21 A(10,9,12) 122.3858 -DE/DX = 0.0001 ! ! A22 A(9,10,11) 106.7229 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,12) 180.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,12) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,9,10,11) 180.0 -DE/DX = 0.0 ! ! 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T. A. EDISON. Job cpu time: 0 days 4 hours 15 minutes 48.6 seconds. File lengths (MBytes): RWF= 211 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 11:47:11 2016.