Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/105282/Gau-465126.inp" -scrdir="/scratch/webmo-1704971/105282/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 465127. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C8H7OBr 4'-bromoacetophenone ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 Br 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52294 B2 1.36348 B3 1.3467 B4 1.343 B5 1.34194 B6 1.34214 B7 1.34583 B8 1.10207 B9 1.10427 B10 1.89284 B11 1.10421 B12 1.10403 B13 1.21226 B14 1.11432 B15 1.11406 B16 1.11406 A1 121.17789 A2 119.25419 A3 120.49587 A4 120.03057 A5 119.78398 A6 119.16149 A7 122.67017 A8 119.11293 A9 120.13375 A10 120.80364 A11 117.45477 A12 121.86916 A13 110.77684 A14 111.09153 A15 111.09153 D1 180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 180. D9 -180. D10 180. D11 0. D12 180. D13 -61.64825 D14 61.64825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 estimate D2E/DX2 ! ! R2 R(1,15) 1.1143 estimate D2E/DX2 ! ! R3 R(1,16) 1.1141 estimate D2E/DX2 ! ! R4 R(1,17) 1.1141 estimate D2E/DX2 ! ! R5 R(2,3) 1.3635 estimate D2E/DX2 ! ! R6 R(2,14) 1.2123 estimate D2E/DX2 ! ! R7 R(3,4) 1.3467 estimate D2E/DX2 ! ! R8 R(3,8) 1.3458 estimate D2E/DX2 ! ! R9 R(4,5) 1.343 estimate D2E/DX2 ! ! R10 R(4,13) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3419 estimate D2E/DX2 ! ! R12 R(5,12) 1.1042 estimate D2E/DX2 ! ! R13 R(6,7) 1.3421 estimate D2E/DX2 ! ! R14 R(6,11) 1.8928 estimate D2E/DX2 ! ! R15 R(7,8) 1.3433 estimate D2E/DX2 ! ! R16 R(7,10) 1.1043 estimate D2E/DX2 ! ! R17 R(8,9) 1.1021 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.7768 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.0915 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.0915 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.6547 estimate D2E/DX2 ! ! A5 A(15,1,17) 106.6547 estimate D2E/DX2 ! ! A6 A(16,1,17) 110.3884 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.1779 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.953 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.8692 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2542 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.5843 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1615 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4959 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.0494 estimate D2E/DX2 ! ! A15 A(5,4,13) 117.4548 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0306 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.1658 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.8036 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.784 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.1337 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0823 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.1829 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.7041 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.1129 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.3452 estimate D2E/DX2 ! ! A26 A(3,8,9) 122.6702 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.9847 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -61.6482 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 118.3518 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 61.6482 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -118.3518 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.522936 3 6 0 1.166547 0.000000 2.228807 4 6 0 1.121340 0.000000 3.574748 5 6 0 2.255026 0.000000 4.294750 6 6 0 3.444798 0.000000 3.674077 7 6 0 3.497118 0.000000 2.332958 8 6 0 2.363142 0.000000 1.612842 9 1 0 2.467476 0.000000 0.515722 10 1 0 4.467845 0.000000 1.806553 11 35 0 5.044454 0.000000 4.685978 12 1 0 2.192352 0.000000 5.397175 13 1 0 0.166432 0.000000 4.128861 14 8 0 -1.080587 0.000000 2.072405 15 1 0 -1.041852 0.000000 -0.395280 16 1 0 0.493605 0.914743 -0.400903 17 1 0 0.493605 -0.914743 -0.400903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522936 0.000000 3 C 2.515633 1.363483 0.000000 4 C 3.746495 2.338233 1.346700 0.000000 5 C 4.850775 3.573247 2.335146 1.342999 0.000000 6 C 5.036415 4.061285 2.698005 2.325580 1.341936 7 C 4.203870 3.589703 2.332897 2.680739 2.321943 8 C 2.861066 2.364852 1.345828 2.321885 2.684086 9 H 2.520795 2.665130 2.151065 3.342114 3.784995 10 H 4.819261 4.476838 3.328193 3.784919 3.329819 11 Br 6.885123 5.954104 4.590845 4.077457 2.816731 12 H 5.825453 4.451532 3.330291 2.113837 1.104205 13 H 4.132214 2.611234 2.147192 1.104034 2.095172 14 O 2.337206 1.212264 2.252570 2.665617 4.008132 15 H 1.114317 2.182890 3.429702 4.521120 5.732869 16 H 1.114058 2.186678 2.864434 4.127543 5.097893 17 H 1.114058 2.186678 2.864434 4.127543 5.097893 6 7 8 9 10 6 C 0.000000 7 C 1.342139 0.000000 8 C 2.327803 1.343305 0.000000 9 H 3.306110 2.088662 1.102070 0.000000 10 H 2.129383 1.104271 2.113598 2.380698 0.000000 11 Br 1.892841 2.816195 4.078431 4.902230 2.936591 12 H 2.130185 3.330441 3.788185 4.889201 4.250933 13 H 3.309760 3.784011 3.340043 4.283641 4.888279 14 O 4.800464 4.585114 3.474258 3.874534 5.554798 15 H 6.057201 5.295803 3.953042 3.625646 5.933366 16 H 5.113879 4.163153 2.896048 2.360747 4.637263 17 H 5.113879 4.163153 2.896048 2.360747 4.637263 11 12 13 14 15 11 Br 0.000000 12 H 2.939436 0.000000 13 H 4.909734 2.390184 0.000000 14 O 6.659346 4.665429 2.405008 0.000000 15 H 7.928576 6.634201 4.682713 2.467990 0.000000 16 H 6.886462 6.110664 4.632770 3.071171 1.787292 17 H 6.886462 6.110664 4.632770 3.071171 1.787292 16 17 16 H 0.000000 17 H 1.829486 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067652 -3.962985 0.000000 2 6 0 0.185843 -3.098066 0.000000 3 6 0 0.104314 -1.737023 0.000000 4 6 0 1.237803 -1.009833 0.000000 5 6 0 1.186568 0.332188 0.000000 6 6 0 0.000000 0.958965 -0.000000 7 6 0 -1.133560 0.240369 -0.000000 8 6 0 -1.082254 -1.101956 0.000000 9 1 0 -2.044523 -1.639167 0.000000 10 1 0 -2.118135 0.740393 -0.000000 11 35 0 -0.075617 2.850295 -0.000000 12 1 0 2.129543 0.906702 0.000000 13 1 0 2.236200 -1.481101 0.000000 14 8 0 1.251795 -3.675414 0.000000 15 1 0 -0.801301 -5.045001 0.000000 16 1 0 -1.677959 -3.784394 0.914743 17 1 0 -1.677959 -3.784394 -0.914743 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8893098 0.3910281 0.3561506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.1670173340 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.06D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52043487 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0012 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.83224 -62.48658 -56.30638 -56.30257 -56.30238 Alpha occ. eigenvalues -- -19.10890 -10.25497 -10.24330 -10.19795 -10.19495 Alpha occ. eigenvalues -- -10.19327 -10.19136 -10.18234 -10.18214 -8.70516 Alpha occ. eigenvalues -- -6.53617 -6.52390 -6.52334 -2.64664 -2.64304 Alpha occ. eigenvalues -- -2.64268 -2.63285 -2.63283 -1.05356 -0.92613 Alpha occ. eigenvalues -- -0.84594 -0.79481 -0.78143 -0.73457 -0.65716 Alpha occ. eigenvalues -- -0.64388 -0.58889 -0.52070 -0.51029 -0.46713 Alpha occ. eigenvalues -- -0.46464 -0.46393 -0.45370 -0.42736 -0.42402 Alpha occ. eigenvalues -- -0.39600 -0.38180 -0.37877 -0.37160 -0.33260 Alpha occ. eigenvalues -- -0.30720 -0.29453 -0.27023 -0.25975 Alpha virt. eigenvalues -- -0.08089 -0.03346 -0.02682 -0.00629 0.00690 Alpha virt. eigenvalues -- 0.01769 0.02148 0.03190 0.03657 0.03838 Alpha virt. eigenvalues -- 0.04573 0.05744 0.05840 0.06751 0.07154 Alpha virt. eigenvalues -- 0.07611 0.08295 0.08952 0.09581 0.10953 Alpha virt. eigenvalues -- 0.10993 0.11629 0.12960 0.13286 0.13602 Alpha virt. eigenvalues -- 0.13920 0.15088 0.15657 0.15725 0.16148 Alpha virt. eigenvalues -- 0.16897 0.18165 0.18293 0.18471 0.19035 Alpha virt. eigenvalues -- 0.19865 0.20656 0.20833 0.21185 0.22146 Alpha virt. eigenvalues -- 0.22774 0.23217 0.23765 0.24117 0.25003 Alpha virt. eigenvalues -- 0.26842 0.27288 0.27842 0.29428 0.29832 Alpha virt. eigenvalues -- 0.29973 0.30180 0.32774 0.32783 0.32972 Alpha virt. eigenvalues -- 0.33794 0.35284 0.37605 0.37642 0.39182 Alpha virt. eigenvalues -- 0.40474 0.40938 0.42015 0.44015 0.45546 Alpha virt. eigenvalues -- 0.46927 0.47344 0.48728 0.49786 0.50015 Alpha virt. eigenvalues -- 0.50831 0.51495 0.52498 0.52821 0.54066 Alpha virt. eigenvalues -- 0.54357 0.55793 0.57153 0.57215 0.58329 Alpha virt. eigenvalues -- 0.59845 0.61005 0.61148 0.62285 0.62936 Alpha virt. eigenvalues -- 0.63788 0.65897 0.66660 0.67436 0.67763 Alpha virt. eigenvalues -- 0.68389 0.69397 0.70387 0.72669 0.73615 Alpha virt. eigenvalues -- 0.75843 0.76222 0.76266 0.78414 0.78712 Alpha virt. eigenvalues -- 0.80690 0.80742 0.82359 0.84323 0.84718 Alpha virt. eigenvalues -- 0.86099 0.86351 0.86414 0.89301 0.91577 Alpha virt. eigenvalues -- 0.91695 0.97123 0.98386 0.99928 1.02553 Alpha virt. eigenvalues -- 1.03433 1.05727 1.06800 1.09294 1.11188 Alpha virt. eigenvalues -- 1.11900 1.14931 1.15973 1.16610 1.16700 Alpha virt. eigenvalues -- 1.17064 1.19114 1.22271 1.23648 1.26113 Alpha virt. eigenvalues -- 1.27773 1.31378 1.31644 1.32150 1.32891 Alpha virt. eigenvalues -- 1.34880 1.35393 1.36386 1.39364 1.43637 Alpha virt. eigenvalues -- 1.44041 1.46610 1.47610 1.54283 1.54973 Alpha virt. eigenvalues -- 1.60740 1.61691 1.63388 1.64549 1.70342 Alpha virt. eigenvalues -- 1.71907 1.74230 1.76082 1.77782 1.78301 Alpha virt. eigenvalues -- 1.80869 1.81750 1.84146 1.84270 1.88302 Alpha virt. eigenvalues -- 1.89384 1.95471 1.96793 1.97146 2.00447 Alpha virt. eigenvalues -- 2.01037 2.02354 2.10044 2.12431 2.13654 Alpha virt. eigenvalues -- 2.18653 2.22199 2.24454 2.28050 2.28649 Alpha virt. eigenvalues -- 2.32313 2.34690 2.35981 2.38045 2.42361 Alpha virt. eigenvalues -- 2.48030 2.54931 2.56094 2.61835 2.65755 Alpha virt. eigenvalues -- 2.66439 2.67522 2.73068 2.73705 2.75049 Alpha virt. eigenvalues -- 2.76822 2.79663 2.80176 2.81122 2.83849 Alpha virt. eigenvalues -- 2.88157 2.91304 2.94698 2.96208 3.01793 Alpha virt. eigenvalues -- 3.02963 3.06811 3.07583 3.09885 3.15475 Alpha virt. eigenvalues -- 3.18202 3.18595 3.21586 3.22067 3.22826 Alpha virt. eigenvalues -- 3.27913 3.30106 3.30543 3.32786 3.33818 Alpha virt. eigenvalues -- 3.34730 3.36631 3.39985 3.45080 3.47472 Alpha virt. eigenvalues -- 3.48192 3.48720 3.50377 3.54824 3.55835 Alpha virt. eigenvalues -- 3.57035 3.59596 3.60517 3.61867 3.62210 Alpha virt. eigenvalues -- 3.65711 3.66116 3.66863 3.71008 3.73405 Alpha virt. eigenvalues -- 3.74068 3.77921 3.80681 3.84325 3.88746 Alpha virt. eigenvalues -- 3.91632 3.91737 3.93340 3.98971 4.02145 Alpha virt. eigenvalues -- 4.05753 4.07145 4.15080 4.15321 4.20064 Alpha virt. eigenvalues -- 4.27168 4.41337 4.58084 4.58384 4.78088 Alpha virt. eigenvalues -- 4.91085 5.06009 5.08963 5.44138 5.46296 Alpha virt. eigenvalues -- 6.12791 6.18243 6.23450 6.23929 6.41475 Alpha virt. eigenvalues -- 6.42157 6.82536 6.89458 7.00610 7.06618 Alpha virt. eigenvalues -- 7.26323 7.30604 7.55370 7.69527 7.88134 Alpha virt. eigenvalues -- 23.59737 23.96947 24.10402 24.12853 24.19698 Alpha virt. eigenvalues -- 24.21459 24.27429 24.32736 48.12120 50.07619 Alpha virt. eigenvalues -- 289.76227 289.90651 290.113231020.96532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.574405 -0.330021 0.285864 -0.005599 -0.057029 0.038503 2 C -0.330021 8.047159 -2.768045 -0.982352 0.913925 -0.511295 3 C 0.285864 -2.768045 9.814871 0.034100 -0.516641 -0.784156 4 C -0.005599 -0.982352 0.034100 8.966648 -1.639592 0.498042 5 C -0.057029 0.913925 -0.516641 -1.639592 8.716534 -0.329492 6 C 0.038503 -0.511295 -0.784156 0.498042 -0.329492 6.635318 7 C -0.123141 1.365319 -0.563366 -1.033383 -0.030813 -0.702513 8 C 0.002299 -0.397225 -0.038317 -0.745977 -1.054853 0.847598 9 H -0.026547 0.043283 -0.147769 0.003634 0.005285 0.035102 10 H 0.002573 -0.016591 0.052104 0.005089 -0.010938 -0.109342 11 Br 0.000671 -0.005454 0.057060 0.045350 0.116291 -0.277202 12 H 0.000435 -0.005558 0.040772 -0.048275 0.478817 -0.122121 13 H 0.001949 -0.004887 -0.096638 0.514911 -0.118364 0.046546 14 O -0.011952 0.230747 -0.166887 0.220530 0.067595 0.009202 15 H 0.435060 -0.023545 -0.015941 -0.002857 0.002373 -0.000924 16 H 0.400650 -0.045378 -0.006773 0.008645 -0.000195 -0.000806 17 H 0.400650 -0.045378 -0.006773 0.008645 -0.000195 -0.000806 7 8 9 10 11 12 1 C -0.123141 0.002299 -0.026547 0.002573 0.000671 0.000435 2 C 1.365319 -0.397225 0.043283 -0.016591 -0.005454 -0.005558 3 C -0.563366 -0.038317 -0.147769 0.052104 0.057060 0.040772 4 C -1.033383 -0.745977 0.003634 0.005089 0.045350 -0.048275 5 C -0.030813 -1.054853 0.005285 -0.010938 0.116291 0.478817 6 C -0.702513 0.847598 0.035102 -0.109342 -0.277202 -0.122121 7 C 9.865034 -2.686142 0.004540 0.411538 0.129183 0.006045 8 C -2.686142 10.674921 0.417782 -0.000389 0.057904 -0.015936 9 H 0.004540 0.417782 0.570951 -0.007983 -0.000481 0.000090 10 H 0.411538 -0.000389 -0.007983 0.568189 -0.005207 0.000060 11 Br 0.129183 0.057904 -0.000481 -0.005207 34.929419 -0.005583 12 H 0.006045 -0.015936 0.000090 0.000060 -0.005583 0.565051 13 H -0.008072 0.010913 -0.000367 0.000056 -0.000521 -0.007845 14 O -0.000670 -0.222692 -0.000100 0.000040 0.000109 0.000380 15 H -0.000590 -0.008739 0.000322 -0.000002 -0.000006 -0.000000 16 H 0.018399 -0.015532 -0.001528 -0.000003 -0.000003 -0.000001 17 H 0.018399 -0.015532 -0.001528 -0.000003 -0.000003 -0.000001 13 14 15 16 17 1 C 0.001949 -0.011952 0.435060 0.400650 0.400650 2 C -0.004887 0.230747 -0.023545 -0.045378 -0.045378 3 C -0.096638 -0.166887 -0.015941 -0.006773 -0.006773 4 C 0.514911 0.220530 -0.002857 0.008645 0.008645 5 C -0.118364 0.067595 0.002373 -0.000195 -0.000195 6 C 0.046546 0.009202 -0.000924 -0.000806 -0.000806 7 C -0.008072 -0.000670 -0.000590 0.018399 0.018399 8 C 0.010913 -0.222692 -0.008739 -0.015532 -0.015532 9 H -0.000367 -0.000100 0.000322 -0.001528 -0.001528 10 H 0.000056 0.000040 -0.000002 -0.000003 -0.000003 11 Br -0.000521 0.000109 -0.000006 -0.000003 -0.000003 12 H -0.007845 0.000380 -0.000000 -0.000001 -0.000001 13 H 0.525416 0.003735 -0.000014 0.000017 0.000017 14 O 0.003735 8.346442 -0.001642 0.004270 0.004270 15 H -0.000014 -0.001642 0.509053 -0.024269 -0.024269 16 H 0.000017 0.004270 -0.024269 0.555943 -0.030772 17 H 0.000017 0.004270 -0.024269 -0.030772 0.555943 Mulliken charges: 1 1 C -0.588769 2 C 0.535295 3 C 0.826535 4 C 0.152440 5 C -0.542708 6 C 0.728347 7 C -0.669766 8 C -0.810081 9 H 0.105314 10 H 0.110811 11 Br -0.041526 12 H 0.113671 13 H 0.133147 14 O -0.483377 15 H 0.155989 16 H 0.137339 17 H 0.137339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158103 2 C 0.535295 3 C 0.826535 4 C 0.285587 5 C -0.429037 6 C 0.728347 7 C -0.558955 8 C -0.704767 11 Br -0.041526 14 O -0.483377 Electronic spatial extent (au): = 2738.7069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2905 Y= 0.8385 Z= 0.0000 Tot= 2.4391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8575 YY= -80.5070 ZZ= -72.2262 XY= 10.2631 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6727 YY= -6.9768 ZZ= 1.3040 XY= 10.2631 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8278 YYY= 119.7437 ZZZ= 0.0000 XYY= -39.3584 XXY= 35.3954 XXZ= 0.0000 XZZ= -0.2052 YZZ= 23.4246 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.1729 YYYY= -2780.1080 ZZZZ= -88.9215 XXXY= 9.4137 XXXZ= -0.0000 YYYX= 148.0885 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -565.0724 XXZZ= -91.7692 YYZZ= -461.3539 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.9047 N-N= 7.041670173340D+02 E-N=-8.456602146070D+03 KE= 2.955088528830D+03 Symmetry A' KE= 2.566436826710D+03 Symmetry A" KE= 3.886517021204D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003660235 -0.000000000 -0.019367620 2 6 -0.079485452 0.000000000 -0.063225592 3 6 0.026078715 -0.000000000 0.010930269 4 6 -0.040596011 0.000000000 0.046293270 5 6 -0.007953091 0.000000000 0.066257324 6 6 0.032687230 0.000000000 0.018029598 7 6 0.060478362 -0.000000000 -0.033321448 8 6 0.019488371 0.000000000 -0.054638001 9 1 -0.005269404 0.000000000 0.012755459 10 1 -0.010708411 0.000000000 0.007806182 11 35 0.007848734 -0.000000000 0.004903871 12 1 0.002359698 -0.000000000 -0.013012876 13 1 0.008932552 -0.000000000 -0.013277087 14 8 -0.020389337 -0.000000000 0.012702459 15 1 0.013054262 0.000000000 0.011175480 16 1 -0.001432991 -0.013055977 0.002994355 17 1 -0.001432991 0.013055977 0.002994355 ------------------------------------------------------------------- Cartesian Forces: Max 0.079485452 RMS 0.024810059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107160109 RMS 0.020047730 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00463 0.01356 0.02572 0.02731 0.02805 Eigenvalues --- 0.02817 0.02822 0.02836 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.06934 0.07187 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18605 0.22000 0.22981 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30086 Eigenvalues --- 0.32147 0.32174 0.32174 0.33214 0.33221 Eigenvalues --- 0.33240 0.33454 0.49863 0.50236 0.52250 Eigenvalues --- 0.55946 0.56323 0.56504 0.56707 0.98894 RFO step: Lambda=-5.46551421D-02 EMin= 4.62546934D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.06601158 RMS(Int)= 0.00027850 Iteration 2 RMS(Cart)= 0.00034171 RMS(Int)= 0.00004576 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004576 ClnCor: largest displacement from symmetrization is 3.35D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87793 0.00220 0.00000 0.00586 0.00586 2.88380 R2 2.10575 -0.01617 0.00000 -0.04065 -0.04065 2.06510 R3 2.10526 -0.01243 0.00000 -0.03124 -0.03124 2.07403 R4 2.10526 -0.01243 0.00000 -0.03124 -0.03124 2.07403 R5 2.57661 0.10716 0.00000 0.17558 0.17558 2.75219 R6 2.29085 0.02393 0.00000 0.02169 0.02169 2.31253 R7 2.54489 0.05958 0.00000 0.09248 0.09255 2.63745 R8 2.54325 0.06066 0.00000 0.09395 0.09402 2.63727 R9 2.53790 0.04819 0.00000 0.07342 0.07342 2.61132 R10 2.08632 -0.01439 0.00000 -0.03516 -0.03516 2.05116 R11 2.53589 0.05264 0.00000 0.07949 0.07941 2.61530 R12 2.08665 -0.01313 0.00000 -0.03208 -0.03208 2.05456 R13 2.53628 0.04947 0.00000 0.07480 0.07473 2.61100 R14 3.57695 0.00925 0.00000 0.03636 0.03636 3.61331 R15 2.53848 0.05048 0.00000 0.07715 0.07716 2.61563 R16 2.08677 -0.01313 0.00000 -0.03211 -0.03211 2.05466 R17 2.08261 -0.01320 0.00000 -0.03207 -0.03207 2.05054 A1 1.93342 -0.00818 0.00000 -0.03321 -0.03311 1.90031 A2 1.93891 0.00261 0.00000 0.01005 0.01011 1.94902 A3 1.93891 0.00261 0.00000 0.01005 0.01011 1.94902 A4 1.86148 0.00395 0.00000 0.02015 0.02024 1.88172 A5 1.86148 0.00395 0.00000 0.02015 0.02024 1.88172 A6 1.92664 -0.00497 0.00000 -0.02700 -0.02698 1.89966 A7 2.11495 -0.00505 0.00000 -0.01567 -0.01567 2.09928 A8 2.04121 0.00491 0.00000 0.01523 0.01523 2.05645 A9 2.12702 0.00014 0.00000 0.00044 0.00044 2.12745 A10 2.08138 0.00310 0.00000 0.00885 0.00877 2.09015 A11 2.12205 0.00619 0.00000 0.01844 0.01836 2.14041 A12 2.07976 -0.00928 0.00000 -0.02728 -0.02713 2.05263 A13 2.10305 0.00446 0.00000 0.01577 0.01584 2.11889 A14 2.13016 -0.00953 0.00000 -0.04006 -0.04009 2.09007 A15 2.04997 0.00507 0.00000 0.02429 0.02425 2.07423 A16 2.09493 -0.00137 0.00000 -0.00630 -0.00638 2.08855 A17 2.07984 0.00237 0.00000 0.01058 0.01062 2.09046 A18 2.10842 -0.00100 0.00000 -0.00428 -0.00424 2.10418 A19 2.09062 0.00368 0.00000 0.00931 0.00916 2.09978 A20 2.09673 -0.00175 0.00000 -0.00437 -0.00430 2.09243 A21 2.09583 -0.00193 0.00000 -0.00494 -0.00486 2.09097 A22 2.09759 -0.00281 0.00000 -0.01077 -0.01083 2.08675 A23 2.10668 -0.00043 0.00000 -0.00270 -0.00266 2.10402 A24 2.07891 0.00324 0.00000 0.01346 0.01350 2.09241 A25 2.10042 0.00533 0.00000 0.01927 0.01935 2.11977 A26 2.14100 -0.00687 0.00000 -0.02816 -0.02820 2.11280 A27 2.04177 0.00154 0.00000 0.00889 0.00885 2.05062 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.07596 0.00134 0.00000 0.01021 0.01018 -1.06579 D4 2.06563 0.00134 0.00000 0.01021 0.01018 2.07580 D5 1.07596 -0.00134 0.00000 -0.01021 -0.01018 1.06579 D6 -2.06563 -0.00134 0.00000 -0.01021 -0.01018 -2.07580 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.107160 0.000450 NO RMS Force 0.020048 0.000300 NO Maximum Displacement 0.189118 0.001800 NO RMS Displacement 0.066099 0.001200 NO Predicted change in Energy=-2.971692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066328 -0.000000 -0.059466 2 6 0 -0.089774 0.000000 1.466393 3 6 0 1.156495 0.000000 2.219986 4 6 0 1.122304 0.000000 3.615245 5 6 0 2.283748 0.000000 4.363947 6 6 0 3.511023 -0.000000 3.724310 7 6 0 3.578058 -0.000000 2.344255 8 6 0 2.408659 -0.000000 1.603759 9 1 0 2.500428 -0.000000 0.522545 10 1 0 4.540103 -0.000000 1.837655 11 35 0 5.122138 -0.000000 4.754049 12 1 0 2.226227 0.000000 5.449651 13 1 0 0.167043 0.000000 4.130643 14 8 0 -1.180664 0.000000 2.020919 15 1 0 -1.094781 0.000000 -0.428928 16 1 0 0.433312 0.892637 -0.457120 17 1 0 0.433312 -0.892637 -0.457120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526039 0.000000 3 C 2.586734 1.456396 0.000000 4 C 3.862168 2.467123 1.395678 0.000000 5 C 5.008935 3.745588 2.422244 1.381849 0.000000 6 C 5.207149 4.250169 2.794064 2.391209 1.383959 7 C 4.365710 3.771424 2.424750 2.765167 2.398832 8 C 2.981925 2.502207 1.395583 2.387631 2.763012 9 H 2.631914 2.756809 2.165055 3.385855 3.847508 10 H 4.981794 4.644738 3.405140 3.852425 3.387224 11 Br 7.077436 6.162200 4.706145 4.158792 2.865073 12 H 5.967091 4.607625 3.402215 2.140956 1.087227 13 H 4.196603 2.676600 2.151656 1.085430 2.129523 14 O 2.360031 1.223740 2.345621 2.800988 4.182335 15 H 1.092803 2.145292 3.476347 4.612027 5.863967 16 H 1.097529 2.184106 2.913192 4.225596 5.240572 17 H 1.097529 2.184106 2.913192 4.225596 5.240572 6 7 8 9 10 6 C 0.000000 7 C 1.381682 0.000000 8 C 2.389967 1.384134 0.000000 9 H 3.357469 2.116580 1.085102 0.000000 10 H 2.149062 1.087278 2.144239 2.426889 0.000000 11 Br 1.912081 2.862043 4.157799 4.977850 2.973906 12 H 2.151164 3.386877 3.850216 4.934730 4.289585 13 H 3.368577 3.850481 3.377867 4.296866 4.937757 14 O 4.991340 4.769694 3.613483 3.974363 5.723701 15 H 6.201840 5.433780 4.050421 3.718982 6.073658 16 H 5.268156 4.305105 2.990990 2.455507 4.788374 17 H 5.268156 4.305105 2.990990 2.455507 4.788374 11 12 13 14 15 11 Br 0.000000 12 H 2.978283 0.000000 13 H 4.994157 2.445407 0.000000 14 O 6.869885 4.833540 2.503448 0.000000 15 H 8.094031 6.751799 4.730950 2.451351 0.000000 16 H 7.066695 6.237090 4.681375 3.089076 1.769933 17 H 7.066695 6.237090 4.681375 3.089076 1.769933 16 17 16 H 0.000000 17 H 1.785275 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089553 -4.080944 -0.000000 2 6 0 0.180808 -3.235382 -0.000000 3 6 0 0.095250 -1.781502 -0.000000 4 6 0 1.264108 -1.018817 -0.000000 5 6 0 1.222600 0.362408 -0.000000 6 6 0 0.000000 1.010939 0.000000 7 6 0 -1.174949 0.283930 0.000000 8 6 0 -1.122170 -1.099198 0.000000 9 1 0 -2.064939 -1.636442 0.000000 10 1 0 -2.137609 0.789358 0.000000 11 35 0 -0.064857 2.921919 0.000000 12 1 0 2.149656 0.930413 -0.000000 13 1 0 2.230172 -1.513669 -0.000000 14 8 0 1.255984 -3.819794 -0.000000 15 1 0 -0.810990 -5.137648 -0.000000 16 1 0 -1.700361 -3.894715 0.892637 17 1 0 -1.700361 -3.894715 -0.892637 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7434806 0.3688230 0.3364621 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1389871903 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.48D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105282/Gau-465127.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.001997 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') 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') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54860886 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076038 -0.000000000 -0.002705634 2 6 -0.030227222 0.000000000 -0.016456496 3 6 0.015954397 0.000000000 0.008689129 4 6 -0.005630471 0.000000000 0.006072316 5 6 -0.002146448 0.000000000 0.010350643 6 6 0.002081346 0.000000000 0.001020909 7 6 0.009425828 0.000000000 -0.005578561 8 6 0.001020822 0.000000000 -0.007342482 9 1 -0.001965878 -0.000000000 0.001626092 10 1 -0.003008871 0.000000000 0.002131862 11 35 -0.000275364 -0.000000000 -0.000123146 12 1 0.000856219 0.000000000 -0.003498106 13 1 0.000439337 -0.000000000 -0.003451289 14 8 0.008615586 0.000000000 0.002839973 15 1 0.002077483 0.000000000 0.003634832 16 1 0.001353598 -0.003435597 0.001394980 17 1 0.001353598 0.003435597 0.001394980 ------------------------------------------------------------------- Cartesian Forces: Max 0.030227222 RMS 0.006353541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019454596 RMS 0.003342672 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.82D-02 DEPred=-2.97D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0206D-01 Trust test= 9.48D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01348 0.02572 0.02729 0.02805 Eigenvalues --- 0.02818 0.02822 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.06891 0.07311 0.15867 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.18673 0.22002 0.23032 0.24062 Eigenvalues --- 0.24623 0.25000 0.25000 0.25023 0.30059 Eigenvalues --- 0.32156 0.32164 0.32174 0.33127 0.33218 Eigenvalues --- 0.33275 0.33499 0.49950 0.50161 0.51292 Eigenvalues --- 0.55948 0.56427 0.56707 0.59436 1.00139 RFO step: Lambda=-1.85349593D-03 EMin= 4.62546934D-03 Quartic linear search produced a step of 0.18608. Iteration 1 RMS(Cart)= 0.01460190 RMS(Int)= 0.00023315 Iteration 2 RMS(Cart)= 0.00026708 RMS(Int)= 0.00003711 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003711 ClnCor: largest displacement from symmetrization is 3.94D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88380 -0.00364 0.00109 -0.01514 -0.01405 2.86975 R2 2.06510 -0.00318 -0.00756 -0.00559 -0.01315 2.05195 R3 2.07403 -0.00268 -0.00581 -0.00515 -0.01096 2.06306 R4 2.07403 -0.00268 -0.00581 -0.00515 -0.01096 2.06306 R5 2.75219 0.01945 0.03267 0.01656 0.04923 2.80142 R6 2.31253 -0.00639 0.00404 -0.01115 -0.00711 2.30542 R7 2.63745 0.00437 0.01722 -0.00554 0.01169 2.64914 R8 2.63727 0.00384 0.01750 -0.00689 0.01062 2.64789 R9 2.61132 0.00365 0.01366 -0.00395 0.00972 2.62103 R10 2.05116 -0.00203 -0.00654 -0.00190 -0.00844 2.04273 R11 2.61530 0.00640 0.01478 0.00110 0.01586 2.63116 R12 2.05456 -0.00354 -0.00597 -0.00773 -0.01370 2.04086 R13 2.61100 0.00617 0.01391 0.00141 0.01531 2.62631 R14 3.61331 -0.00030 0.00677 -0.00689 -0.00013 3.61318 R15 2.61563 0.00451 0.01436 -0.00264 0.01172 2.62735 R16 2.05466 -0.00366 -0.00598 -0.00815 -0.01413 2.04053 R17 2.05054 -0.00179 -0.00597 -0.00147 -0.00744 2.04311 A1 1.90031 -0.00289 -0.00616 -0.00934 -0.01547 1.88484 A2 1.94902 -0.00035 0.00188 -0.00773 -0.00595 1.94307 A3 1.94902 -0.00035 0.00188 -0.00773 -0.00595 1.94307 A4 1.88172 0.00261 0.00377 0.02364 0.02743 1.90915 A5 1.88172 0.00261 0.00377 0.02364 0.02743 1.90915 A6 1.89966 -0.00141 -0.00502 -0.02004 -0.02527 1.87439 A7 2.09928 -0.00387 -0.00292 -0.01594 -0.01886 2.08043 A8 2.05645 0.00938 0.00283 0.04193 0.04477 2.10121 A9 2.12745 -0.00551 0.00008 -0.02599 -0.02591 2.10154 A10 2.09015 -0.00280 0.00163 -0.01408 -0.01246 2.07769 A11 2.14041 -0.00062 0.00342 -0.00524 -0.00183 2.13858 A12 2.05263 0.00342 -0.00505 0.01932 0.01429 2.06692 A13 2.11889 -0.00103 0.00295 -0.00799 -0.00503 2.11386 A14 2.09007 -0.00238 -0.00746 -0.01298 -0.02045 2.06962 A15 2.07423 0.00342 0.00451 0.02097 0.02547 2.09970 A16 2.08855 -0.00195 -0.00119 -0.00826 -0.00947 2.07908 A17 2.09046 0.00166 0.00198 0.00818 0.01016 2.10062 A18 2.10418 0.00029 -0.00079 0.00009 -0.00070 2.10348 A19 2.09978 0.00276 0.00170 0.01354 0.01522 2.11500 A20 2.09243 -0.00146 -0.00080 -0.00720 -0.00798 2.08445 A21 2.09097 -0.00130 -0.00090 -0.00634 -0.00723 2.08374 A22 2.08675 -0.00186 -0.00202 -0.00683 -0.00885 2.07790 A23 2.10402 0.00043 -0.00050 0.00084 0.00035 2.10437 A24 2.09241 0.00143 0.00251 0.00599 0.00850 2.10091 A25 2.11977 -0.00133 0.00360 -0.00978 -0.00616 2.11360 A26 2.11280 -0.00120 -0.00525 -0.00632 -0.01158 2.10122 A27 2.05062 0.00253 0.00165 0.01610 0.01774 2.06836 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.06579 0.00116 0.00189 0.01852 0.02032 -1.04547 D4 2.07580 0.00116 0.00189 0.01852 0.02032 2.09612 D5 1.06579 -0.00116 -0.00189 -0.01852 -0.02032 1.04547 D6 -2.07580 -0.00116 -0.00189 -0.01852 -0.02032 -2.09612 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019455 0.000450 NO RMS Force 0.003343 0.000300 NO Maximum Displacement 0.045898 0.001800 NO RMS Displacement 0.014588 0.001200 NO Predicted change in Energy=-1.346624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068487 -0.000000 -0.059947 2 6 0 -0.112470 0.000000 1.458020 3 6 0 1.160106 0.000000 2.218418 4 6 0 1.115664 0.000000 3.619579 5 6 0 2.279788 0.000000 4.373606 6 6 0 3.509785 -0.000000 3.721112 7 6 0 3.588221 -0.000000 2.333546 8 6 0 2.412897 -0.000000 1.590817 9 1 0 2.484213 -0.000000 0.512007 10 1 0 4.547438 -0.000000 1.837688 11 35 0 5.120124 -0.000000 4.751939 12 1 0 2.231261 0.000000 5.452490 13 1 0 0.150505 0.000000 4.106355 14 8 0 -1.182252 0.000000 2.044459 15 1 0 -1.091076 0.000000 -0.425143 16 1 0 0.452792 0.879822 -0.442110 17 1 0 0.452792 -0.879822 -0.442110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518604 0.000000 3 C 2.588510 1.482449 0.000000 4 C 3.865375 2.486091 1.401866 0.000000 5 C 5.017050 3.771411 2.428688 1.386990 0.000000 6 C 5.205808 4.271103 2.789101 2.396274 1.392352 7 C 4.370391 3.802848 2.430842 2.787009 2.423601 8 C 2.980316 2.528855 1.401202 2.408047 2.785971 9 H 2.615990 2.763639 2.159883 3.395575 3.867007 10 H 4.990769 4.675349 3.408661 3.866809 3.401929 11 Br 7.076434 6.183036 4.701113 4.161483 2.865422 12 H 5.972922 4.631292 3.406846 2.145722 1.079975 13 H 4.172054 2.661360 2.140935 1.080964 2.145989 14 O 2.380965 1.219977 2.348809 2.785932 4.172607 15 H 1.085844 2.122256 3.472209 4.607545 5.864360 16 H 1.091727 2.168894 2.890119 4.208421 5.225239 17 H 1.091727 2.168894 2.890119 4.208421 5.225239 6 7 8 9 10 6 C 0.000000 7 C 1.389781 0.000000 8 C 2.396106 1.390335 0.000000 9 H 3.368999 2.129985 1.081165 0.000000 10 H 2.150351 1.079802 2.148770 2.452413 0.000000 11 Br 1.912013 2.862753 4.161943 4.992500 2.969988 12 H 2.152277 3.401346 3.865943 4.946955 4.293189 13 H 3.381298 3.867912 3.383245 4.285503 4.947714 14 O 4.982608 4.779223 3.623656 3.973836 5.733419 15 H 6.193493 5.431959 4.042514 3.696070 6.075627 16 H 5.239438 4.278933 2.957852 2.410621 4.768405 17 H 5.239438 4.278933 2.957852 2.410621 4.768405 11 12 13 14 15 11 Br 0.000000 12 H 2.972591 0.000000 13 H 5.011376 2.478230 0.000000 14 O 6.859328 4.823562 2.455129 0.000000 15 H 8.085863 6.751629 4.698510 2.471284 0.000000 16 H 7.038197 6.219594 4.642629 3.103302 1.777049 17 H 7.038197 6.219594 4.642629 3.103302 1.777049 16 17 16 H 0.000000 17 H 1.759644 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100591 -4.078438 0.000000 2 6 0 0.177139 -3.257728 0.000000 3 6 0 0.086286 -1.778066 0.000000 4 6 0 1.267867 -1.023683 0.000000 5 6 0 1.232986 0.362869 0.000000 6 6 0 -0.000000 1.009699 0.000000 7 6 0 -1.189551 0.291048 0.000000 8 6 0 -1.139021 -1.098369 0.000000 9 1 0 -2.069712 -1.648580 0.000000 10 1 0 -2.140376 0.802815 0.000000 11 35 0 -0.058339 2.920822 0.000000 12 1 0 2.150871 0.931931 0.000000 13 1 0 2.214550 -1.545481 0.000000 14 8 0 1.265149 -3.809614 0.000000 15 1 0 -0.824684 -5.128643 0.000000 16 1 0 -1.710324 -3.863946 0.879822 17 1 0 -1.710324 -3.863946 -0.879822 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6902134 0.3690393 0.3361852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.1495216446 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.60D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105282/Gau-465127.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000851 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55020772 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001194341 0.000000000 0.002086084 2 6 -0.009298498 -0.000000000 -0.001551487 3 6 0.009661356 -0.000000000 0.004409738 4 6 0.001503065 -0.000000000 -0.001418499 5 6 -0.000168321 0.000000000 -0.002585568 6 6 -0.001531070 0.000000000 -0.001312702 7 6 -0.002002007 0.000000000 0.001464674 8 6 -0.001531144 -0.000000000 0.002092850 9 1 0.000126999 0.000000000 -0.000651796 10 1 0.001150052 -0.000000000 -0.000192809 11 35 0.000258930 -0.000000000 0.000173439 12 1 0.000372133 0.000000000 0.001101037 13 1 -0.000973960 -0.000000000 0.000113221 14 8 0.003843206 -0.000000000 -0.002990446 15 1 -0.000976143 0.000000000 -0.001146103 16 1 0.000379871 0.000871516 0.000204184 17 1 0.000379871 -0.000871516 0.000204184 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661356 RMS 0.002289984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007531587 RMS 0.001219220 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-03 DEPred=-1.35D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.4853D-01 3.5919D-01 Trust test= 1.19D+00 RLast= 1.20D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01306 0.02572 0.02730 0.02805 Eigenvalues --- 0.02819 0.02823 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.06831 0.07365 0.15085 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16387 0.18646 0.22002 0.22876 0.23568 Eigenvalues --- 0.24597 0.25000 0.25011 0.25969 0.29631 Eigenvalues --- 0.32154 0.32174 0.32410 0.33218 0.33240 Eigenvalues --- 0.33424 0.33773 0.41681 0.50290 0.50870 Eigenvalues --- 0.55956 0.56493 0.56706 0.63177 1.00604 RFO step: Lambda=-2.57799565D-04 EMin= 4.62546934D-03 Quartic linear search produced a step of 0.06608. Iteration 1 RMS(Cart)= 0.00541596 RMS(Int)= 0.00001595 Iteration 2 RMS(Cart)= 0.00002055 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001078 ClnCor: largest displacement from symmetrization is 3.49D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86975 -0.00139 -0.00093 -0.00496 -0.00589 2.86386 R2 2.05195 0.00130 -0.00087 0.00377 0.00290 2.05485 R3 2.06306 0.00081 -0.00072 0.00226 0.00154 2.06460 R4 2.06306 0.00081 -0.00072 0.00226 0.00154 2.06460 R5 2.80142 0.00753 0.00325 0.01729 0.02054 2.82196 R6 2.30542 -0.00481 -0.00047 -0.00504 -0.00551 2.29992 R7 2.64914 -0.00206 0.00077 -0.00304 -0.00227 2.64688 R8 2.64789 -0.00233 0.00070 -0.00352 -0.00282 2.64506 R9 2.62103 -0.00139 0.00064 -0.00188 -0.00124 2.61980 R10 2.04273 0.00092 -0.00056 0.00251 0.00195 2.04468 R11 2.63116 -0.00153 0.00105 -0.00198 -0.00093 2.63024 R12 2.04086 0.00108 -0.00091 0.00301 0.00210 2.04296 R13 2.62631 -0.00185 0.00101 -0.00261 -0.00160 2.62471 R14 3.61318 0.00031 -0.00001 0.00219 0.00218 3.61536 R15 2.62735 -0.00096 0.00077 -0.00100 -0.00022 2.62713 R16 2.04053 0.00111 -0.00093 0.00309 0.00216 2.04269 R17 2.04311 0.00066 -0.00049 0.00170 0.00121 2.04432 A1 1.88484 0.00139 -0.00102 0.00975 0.00874 1.89358 A2 1.94307 -0.00084 -0.00039 -0.00611 -0.00653 1.93655 A3 1.94307 -0.00084 -0.00039 -0.00611 -0.00653 1.93655 A4 1.90915 -0.00015 0.00181 0.00064 0.00247 1.91162 A5 1.90915 -0.00015 0.00181 0.00064 0.00247 1.91162 A6 1.87439 0.00059 -0.00167 0.00119 -0.00054 1.87385 A7 2.08043 0.00036 -0.00125 0.00119 -0.00006 2.08037 A8 2.10121 -0.00107 0.00296 -0.00395 -0.00100 2.10022 A9 2.10154 0.00071 -0.00171 0.00277 0.00105 2.10260 A10 2.07769 -0.00122 -0.00082 -0.00514 -0.00596 2.07173 A11 2.13858 0.00061 -0.00012 0.00282 0.00270 2.14127 A12 2.06692 0.00061 0.00094 0.00232 0.00326 2.07018 A13 2.11386 -0.00023 -0.00033 -0.00104 -0.00138 2.11248 A14 2.06962 -0.00023 -0.00135 -0.00239 -0.00374 2.06588 A15 2.09970 0.00046 0.00168 0.00343 0.00512 2.10482 A16 2.07908 -0.00013 -0.00063 -0.00064 -0.00127 2.07782 A17 2.10062 0.00049 0.00067 0.00331 0.00398 2.10460 A18 2.10348 -0.00037 -0.00005 -0.00267 -0.00271 2.10077 A19 2.11500 0.00017 0.00101 0.00120 0.00220 2.11720 A20 2.08445 -0.00010 -0.00053 -0.00065 -0.00118 2.08327 A21 2.08374 -0.00007 -0.00048 -0.00054 -0.00102 2.08271 A22 2.07790 -0.00012 -0.00059 -0.00058 -0.00116 2.07674 A23 2.10437 -0.00030 0.00002 -0.00226 -0.00224 2.10213 A24 2.10091 0.00043 0.00056 0.00284 0.00340 2.10432 A25 2.11360 -0.00029 -0.00041 -0.00125 -0.00166 2.11195 A26 2.10122 0.00023 -0.00076 0.00081 0.00005 2.10127 A27 2.06836 0.00006 0.00117 0.00043 0.00161 2.06996 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04547 0.00019 0.00134 0.00336 0.00467 -1.04080 D4 2.09612 0.00019 0.00134 0.00336 0.00467 2.10079 D5 1.04547 -0.00019 -0.00134 -0.00336 -0.00467 1.04080 D6 -2.09612 -0.00019 -0.00134 -0.00336 -0.00467 -2.10079 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007532 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.017014 0.001800 NO RMS Displacement 0.005419 0.001200 NO Predicted change in Energy=-1.345455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077490 -0.000000 -0.059662 2 6 0 -0.117242 0.000000 1.455304 3 6 0 1.166800 0.000000 2.217694 4 6 0 1.117961 0.000000 3.617509 5 6 0 2.280183 0.000000 4.373265 6 6 0 3.510089 -0.000000 3.721646 7 6 0 3.592257 -0.000000 2.335143 8 6 0 2.418195 -0.000000 1.590643 9 1 0 2.489504 -0.000000 0.511190 10 1 0 4.554942 -0.000000 1.843534 11 35 0 5.119638 -0.000000 4.755842 12 1 0 2.233968 0.000000 5.453365 13 1 0 0.148536 0.000000 4.098065 14 8 0 -1.183450 0.000000 2.042196 15 1 0 -1.099311 0.000000 -0.431519 16 1 0 0.448361 0.880304 -0.436746 17 1 0 0.448361 -0.880304 -0.436746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515487 0.000000 3 C 2.595112 1.493319 0.000000 4 C 3.866612 2.490152 1.400667 0.000000 5 C 5.020903 3.776525 2.426131 1.386336 0.000000 6 C 5.212391 4.277130 2.784399 2.394394 1.391861 7 C 4.382024 3.812414 2.428300 2.786863 2.423939 8 C 2.991981 2.539046 1.399708 2.408068 2.786042 9 H 2.629702 2.772449 2.159097 3.395636 3.867743 10 H 5.008151 4.688285 3.408739 3.867794 3.402068 11 Br 7.085141 6.190190 4.697566 4.160435 2.865112 12 H 5.977985 4.638177 3.407113 2.148451 1.081088 13 H 4.163866 2.656092 2.138377 1.081997 2.149338 14 O 2.375069 1.217063 2.356793 2.788925 4.175001 15 H 1.087380 2.127102 3.486200 4.616376 5.874260 16 H 1.092541 2.162104 2.887411 4.202414 5.221754 17 H 1.092541 2.162104 2.887411 4.202414 5.221754 6 7 8 9 10 6 C 0.000000 7 C 1.388936 0.000000 8 C 2.394453 1.390217 0.000000 9 H 3.368771 2.131401 1.081806 0.000000 10 H 2.149191 1.080945 2.151660 2.457880 0.000000 11 Br 1.913167 2.862285 4.161283 4.993463 2.966550 12 H 2.151125 3.401215 3.867113 4.948777 4.291597 13 H 3.382563 3.868735 3.382087 4.283200 4.949679 14 O 4.984964 4.784684 3.629841 3.979267 5.741830 15 H 6.204463 5.446580 4.057338 3.710566 6.094788 16 H 5.238448 4.282801 2.960657 2.416564 4.778977 17 H 5.238448 4.282801 2.960657 2.416564 4.778977 11 12 13 14 15 11 Br 0.000000 12 H 2.968776 0.000000 13 H 5.014431 2.487140 0.000000 14 O 6.862418 4.828542 2.449650 0.000000 15 H 8.098397 6.763329 4.698325 2.475146 0.000000 16 H 7.039796 6.217454 4.629184 3.095625 1.780520 17 H 7.039796 6.217454 4.629184 3.095625 1.780520 16 17 16 H 0.000000 17 H 1.760607 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098344 -4.085685 0.000000 2 6 0 0.174972 -3.263878 0.000000 3 6 0 0.080110 -1.773575 0.000000 4 6 0 1.263474 -1.024231 0.000000 5 6 0 1.231856 0.361745 -0.000000 6 6 0 0.000000 1.009671 -0.000000 7 6 0 -1.191174 0.295356 0.000000 8 6 0 -1.143582 -1.094046 0.000000 9 1 0 -2.075103 -1.644113 0.000000 10 1 0 -2.140165 0.812905 0.000000 11 35 0 -0.054061 2.922074 -0.000000 12 1 0 2.149754 0.932896 -0.000000 13 1 0 2.207141 -1.553581 -0.000000 14 8 0 1.261037 -3.813154 0.000000 15 1 0 -0.828948 -5.139166 0.000000 16 1 0 -1.706344 -3.864218 0.880304 17 1 0 -1.706344 -3.864218 -0.880304 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6972352 0.3684986 0.3357953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 685.9644128131 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.61D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105282/Gau-465127.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000514 Ang= 0.06 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55037838 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248184 0.000000000 0.000701892 2 6 -0.003776744 -0.000000000 -0.000397501 3 6 0.004161872 -0.000000000 0.001796209 4 6 0.000410126 -0.000000000 -0.001205704 5 6 0.000153037 -0.000000000 -0.001313468 6 6 -0.000773239 -0.000000000 -0.000612039 7 6 -0.001080511 -0.000000000 0.000970101 8 6 -0.001300148 -0.000000000 0.000989028 9 1 0.000192778 -0.000000000 -0.000285253 10 1 0.000290780 -0.000000000 -0.000126605 11 35 0.000107554 -0.000000000 0.000075551 12 1 0.000057046 -0.000000000 0.000326741 13 1 -0.000188695 -0.000000000 0.000244497 14 8 0.001474767 -0.000000000 -0.000441209 15 1 0.000010577 0.000000000 -0.000345935 16 1 0.000006308 0.000415038 -0.000188152 17 1 0.000006308 -0.000415038 -0.000188152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161872 RMS 0.000970045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184144 RMS 0.000473870 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.71D-04 DEPred=-1.35D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 8.4853D-01 9.2544D-02 Trust test= 1.27D+00 RLast= 3.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01308 0.02572 0.02731 0.02805 Eigenvalues --- 0.02819 0.02823 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.07080 0.07326 0.14947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16094 Eigenvalues --- 0.16189 0.18469 0.21072 0.22017 0.23051 Eigenvalues --- 0.24529 0.25000 0.25127 0.26016 0.30377 Eigenvalues --- 0.32174 0.32186 0.32440 0.33217 0.33235 Eigenvalues --- 0.33415 0.33648 0.37313 0.50301 0.51095 Eigenvalues --- 0.55961 0.56490 0.56710 0.58443 0.97618 RFO step: Lambda=-2.75564022D-05 EMin= 4.62546934D-03 Quartic linear search produced a step of 0.37837. Iteration 1 RMS(Cart)= 0.00172109 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 ClnCor: largest displacement from symmetrization is 2.19D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86386 0.00003 -0.00223 0.00145 -0.00078 2.86308 R2 2.05485 0.00011 0.00110 -0.00087 0.00023 2.05508 R3 2.06460 0.00040 0.00058 0.00085 0.00143 2.06604 R4 2.06460 0.00040 0.00058 0.00085 0.00143 2.06604 R5 2.82196 0.00218 0.00777 0.00229 0.01006 2.83202 R6 2.29992 -0.00150 -0.00208 -0.00062 -0.00270 2.29721 R7 2.64688 -0.00138 -0.00086 -0.00201 -0.00287 2.64401 R8 2.64506 -0.00173 -0.00107 -0.00271 -0.00378 2.64128 R9 2.61980 -0.00078 -0.00047 -0.00091 -0.00138 2.61842 R10 2.04468 0.00028 0.00074 0.00020 0.00094 2.04562 R11 2.63024 -0.00102 -0.00035 -0.00136 -0.00171 2.62853 R12 2.04296 0.00032 0.00080 0.00027 0.00106 2.04402 R13 2.62471 -0.00110 -0.00060 -0.00141 -0.00202 2.62269 R14 3.61536 0.00013 0.00083 0.00074 0.00156 3.61693 R15 2.62713 -0.00063 -0.00008 -0.00077 -0.00085 2.62628 R16 2.04269 0.00032 0.00082 0.00021 0.00103 2.04372 R17 2.04432 0.00030 0.00046 0.00051 0.00097 2.04528 A1 1.89358 0.00040 0.00331 0.00021 0.00352 1.89710 A2 1.93655 0.00001 -0.00247 0.00192 -0.00056 1.93599 A3 1.93655 0.00001 -0.00247 0.00192 -0.00056 1.93599 A4 1.91162 -0.00026 0.00093 -0.00242 -0.00148 1.91014 A5 1.91162 -0.00026 0.00093 -0.00242 -0.00148 1.91014 A6 1.87385 0.00008 -0.00020 0.00066 0.00044 1.87429 A7 2.08037 -0.00048 -0.00002 -0.00309 -0.00312 2.07725 A8 2.10022 0.00061 -0.00038 0.00461 0.00423 2.10445 A9 2.10260 -0.00013 0.00040 -0.00151 -0.00112 2.10148 A10 2.07173 -0.00046 -0.00226 -0.00103 -0.00328 2.06844 A11 2.14127 0.00003 0.00102 -0.00034 0.00068 2.14196 A12 2.07018 0.00043 0.00123 0.00137 0.00260 2.07279 A13 2.11248 -0.00016 -0.00052 -0.00066 -0.00117 2.11131 A14 2.06588 0.00022 -0.00142 0.00186 0.00044 2.06633 A15 2.10482 -0.00006 0.00194 -0.00120 0.00073 2.10555 A16 2.07782 -0.00001 -0.00048 0.00022 -0.00026 2.07756 A17 2.10460 0.00008 0.00151 -0.00018 0.00133 2.10593 A18 2.10077 -0.00007 -0.00103 -0.00004 -0.00107 2.09970 A19 2.11720 -0.00012 0.00083 -0.00060 0.00023 2.11744 A20 2.08327 0.00005 -0.00045 0.00026 -0.00019 2.08308 A21 2.08271 0.00007 -0.00039 0.00034 -0.00004 2.08267 A22 2.07674 0.00009 -0.00044 0.00074 0.00030 2.07703 A23 2.10213 -0.00007 -0.00085 0.00002 -0.00082 2.10131 A24 2.10432 -0.00003 0.00129 -0.00076 0.00052 2.10484 A25 2.11195 -0.00023 -0.00063 -0.00107 -0.00170 2.11025 A26 2.10127 0.00029 0.00002 0.00177 0.00179 2.10306 A27 2.06996 -0.00006 0.00061 -0.00069 -0.00009 2.06988 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04080 -0.00006 0.00177 -0.00167 0.00009 -1.04072 D4 2.10079 -0.00006 0.00177 -0.00167 0.00009 2.10088 D5 1.04080 0.00006 -0.00177 0.00167 -0.00009 1.04072 D6 -2.10079 0.00006 -0.00177 0.00167 -0.00009 -2.10088 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.008104 0.001800 NO RMS Displacement 0.001722 0.001200 NO Predicted change in Energy=-2.727810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078710 -0.000000 -0.058986 2 6 0 -0.120422 0.000000 1.455517 3 6 0 1.169584 0.000000 2.218286 4 6 0 1.118746 0.000000 3.616512 5 6 0 2.280135 0.000000 4.372210 6 6 0 3.509264 -0.000000 3.721053 7 6 0 3.591739 -0.000000 2.335637 8 6 0 2.418479 -0.000000 1.590715 9 1 0 2.490525 -0.000000 0.510798 10 1 0 4.555444 -0.000000 1.844829 11 35 0 5.119279 -0.000000 4.756054 12 1 0 2.235014 0.000000 5.452920 13 1 0 0.148385 0.000000 4.096295 14 8 0 -1.183655 0.000000 2.044838 15 1 0 -1.098839 0.000000 -0.435808 16 1 0 0.448167 0.881057 -0.435073 17 1 0 0.448167 -0.881057 -0.435073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515077 0.000000 3 C 2.596960 1.498642 0.000000 4 C 3.865641 2.491071 1.399150 0.000000 5 C 5.019925 3.777535 2.423369 1.385607 0.000000 6 C 5.211742 4.278700 2.780722 2.392804 1.390958 7 C 4.382511 3.815068 2.424996 2.785020 2.422382 8 C 2.992902 2.542497 1.397707 2.406898 2.784933 9 H 2.631657 2.776605 2.158796 3.395178 3.867140 10 H 5.009979 4.692044 3.406394 3.866491 3.400689 11 Br 7.085457 6.192577 4.694717 4.159666 2.864974 12 H 5.977827 4.639753 3.405584 2.149058 1.081651 13 H 4.161481 2.654423 2.137701 1.082493 2.149532 14 O 2.376337 1.215634 2.359622 2.787689 4.173069 15 H 1.087501 2.129415 3.491411 4.619413 5.876606 16 H 1.093299 2.161917 2.887390 4.200152 5.219420 17 H 1.093299 2.161917 2.887390 4.200152 5.219420 6 7 8 9 10 6 C 0.000000 7 C 1.387869 0.000000 8 C 2.393356 1.389765 0.000000 9 H 3.368021 2.131363 1.082318 0.000000 10 H 2.148187 1.081489 2.152021 2.458359 0.000000 11 Br 1.913994 2.862132 4.160973 4.993250 2.965323 12 H 2.150134 3.399729 3.866560 4.948723 4.289838 13 H 3.381762 3.867376 3.381014 4.282687 4.948865 14 O 4.983291 4.784240 3.630647 3.981567 5.742583 15 H 6.205973 5.448157 4.059349 3.712087 6.096902 16 H 5.236408 4.281955 2.960103 2.417056 4.779534 17 H 5.236408 4.281955 2.960103 2.417056 4.779534 11 12 13 14 15 11 Br 0.000000 12 H 2.967256 0.000000 13 H 5.014486 2.488866 0.000000 14 O 6.861317 4.827248 2.445978 0.000000 15 H 8.100643 6.766956 4.700587 2.482095 0.000000 16 H 7.038704 6.215911 4.625952 3.096622 1.780306 17 H 7.038704 6.215911 4.625952 3.096622 1.780306 16 17 16 H 0.000000 17 H 1.762115 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098841 -4.085864 0.000000 2 6 0 0.175483 -3.266379 0.000000 3 6 0 0.078088 -1.770904 0.000000 4 6 0 1.261527 -1.024517 0.000000 5 6 0 1.230811 0.360749 0.000000 6 6 0 0.000000 1.008721 0.000000 7 6 0 -1.190697 0.295685 0.000000 8 6 0 -1.144388 -1.093308 0.000000 9 1 0 -2.076898 -1.642705 0.000000 10 1 0 -2.139421 0.814859 0.000000 11 35 0 -0.052996 2.921982 0.000000 12 1 0 2.148794 0.932830 0.000000 13 1 0 2.204899 -1.555404 0.000000 14 8 0 1.261686 -3.812206 0.000000 15 1 0 -0.834866 -5.140840 0.000000 16 1 0 -1.706520 -3.862777 0.881057 17 1 0 -1.706520 -3.862777 -0.881057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6982425 0.3685279 0.3358291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.0191648547 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.61D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105282/Gau-465127.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000124 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55040803 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382726 -0.000000000 0.000079332 2 6 -0.000371387 -0.000000000 0.000152197 3 6 0.000470480 -0.000000000 0.000115180 4 6 -0.000164712 0.000000000 -0.000383851 5 6 0.000185850 0.000000000 -0.000024322 6 6 -0.000034683 0.000000000 -0.000069425 7 6 0.000041195 -0.000000000 0.000260098 8 6 -0.000447958 -0.000000000 0.000034597 9 1 0.000088642 -0.000000000 0.000061560 10 1 -0.000055883 0.000000000 -0.000045495 11 35 -0.000037288 -0.000000000 -0.000025572 12 1 -0.000060056 0.000000000 -0.000038452 13 1 0.000114483 -0.000000000 0.000102130 14 8 0.000204975 -0.000000000 -0.000128497 15 1 -0.000048710 -0.000000000 -0.000093723 16 1 -0.000133838 -0.000023310 0.000002122 17 1 -0.000133838 0.000023310 0.000002122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470480 RMS 0.000152716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343869 RMS 0.000078201 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.97D-05 DEPred=-2.73D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 8.4853D-01 4.5361D-02 Trust test= 1.09D+00 RLast= 1.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00463 0.01304 0.02572 0.02731 0.02805 Eigenvalues --- 0.02819 0.02823 0.02835 0.02846 0.02849 Eigenvalues --- 0.02852 0.02856 0.07092 0.07306 0.15154 Eigenvalues --- 0.15649 0.16000 0.16000 0.16002 0.16019 Eigenvalues --- 0.16167 0.18501 0.20389 0.22011 0.22948 Eigenvalues --- 0.24536 0.25000 0.25133 0.26117 0.30293 Eigenvalues --- 0.32174 0.32346 0.32623 0.33217 0.33220 Eigenvalues --- 0.33435 0.33863 0.36875 0.50292 0.51188 Eigenvalues --- 0.53383 0.55981 0.56710 0.57221 0.97359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.73101954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07238 -0.07238 Iteration 1 RMS(Cart)= 0.00038821 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.66D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86308 0.00001 -0.00006 0.00004 -0.00002 2.86306 R2 2.05508 0.00008 0.00002 0.00028 0.00030 2.05537 R3 2.06604 -0.00008 0.00010 -0.00033 -0.00023 2.06581 R4 2.06604 -0.00008 0.00010 -0.00033 -0.00023 2.06581 R5 2.83202 0.00008 0.00073 -0.00021 0.00051 2.83254 R6 2.29721 -0.00024 -0.00020 -0.00017 -0.00036 2.29685 R7 2.64401 -0.00025 -0.00021 -0.00036 -0.00057 2.64344 R8 2.64128 -0.00034 -0.00027 -0.00051 -0.00078 2.64050 R9 2.61842 0.00002 -0.00010 0.00010 -0.00000 2.61841 R10 2.04562 -0.00006 0.00007 -0.00021 -0.00014 2.04547 R11 2.62853 -0.00015 -0.00012 -0.00021 -0.00033 2.62820 R12 2.04402 -0.00004 0.00008 -0.00014 -0.00007 2.04396 R13 2.62269 -0.00019 -0.00015 -0.00028 -0.00042 2.62227 R14 3.61693 -0.00005 0.00011 -0.00032 -0.00021 3.61672 R15 2.62628 0.00004 -0.00006 0.00011 0.00004 2.62632 R16 2.04372 -0.00003 0.00007 -0.00012 -0.00004 2.04367 R17 2.04528 -0.00006 0.00007 -0.00021 -0.00014 2.04514 A1 1.89710 0.00006 0.00025 0.00003 0.00029 1.89739 A2 1.93599 0.00003 -0.00004 0.00032 0.00028 1.93627 A3 1.93599 0.00003 -0.00004 0.00032 0.00028 1.93627 A4 1.91014 -0.00009 -0.00011 -0.00073 -0.00084 1.90930 A5 1.91014 -0.00009 -0.00011 -0.00073 -0.00084 1.90930 A6 1.87429 0.00004 0.00003 0.00075 0.00078 1.87507 A7 2.07725 -0.00011 -0.00023 -0.00031 -0.00054 2.07672 A8 2.10445 0.00004 0.00031 -0.00007 0.00023 2.10468 A9 2.10148 0.00007 -0.00008 0.00038 0.00030 2.10179 A10 2.06844 -0.00000 -0.00024 0.00015 -0.00009 2.06835 A11 2.14196 -0.00001 0.00005 -0.00004 0.00001 2.14197 A12 2.07279 0.00001 0.00019 -0.00011 0.00008 2.07286 A13 2.11131 0.00001 -0.00009 0.00007 -0.00002 2.11129 A14 2.06633 0.00014 0.00003 0.00091 0.00094 2.06727 A15 2.10555 -0.00015 0.00005 -0.00098 -0.00092 2.10463 A16 2.07756 0.00001 -0.00002 0.00011 0.00009 2.07765 A17 2.10593 -0.00007 0.00010 -0.00051 -0.00041 2.10551 A18 2.09970 0.00006 -0.00008 0.00040 0.00032 2.10002 A19 2.11744 -0.00008 0.00002 -0.00029 -0.00027 2.11716 A20 2.08308 0.00004 -0.00001 0.00016 0.00014 2.08322 A21 2.08267 0.00004 -0.00000 0.00014 0.00013 2.08280 A22 2.07703 0.00003 0.00002 0.00014 0.00016 2.07720 A23 2.10131 0.00005 -0.00006 0.00038 0.00033 2.10164 A24 2.10484 -0.00008 0.00004 -0.00053 -0.00049 2.10435 A25 2.11025 0.00001 -0.00012 0.00008 -0.00004 2.11021 A26 2.10306 0.00009 0.00013 0.00054 0.00067 2.10373 A27 2.06988 -0.00010 -0.00001 -0.00062 -0.00063 2.06925 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04072 -0.00005 0.00001 -0.00068 -0.00068 -1.04139 D4 2.10088 -0.00005 0.00001 -0.00068 -0.00068 2.10020 D5 1.04072 0.00005 -0.00001 0.00068 0.00068 1.04139 D6 -2.10088 0.00005 -0.00001 0.00068 0.00068 -2.10020 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-8.655537D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0875 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0933 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.0933 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4986 -DE/DX = 0.0001 ! ! R6 R(2,14) 1.2156 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.3992 -DE/DX = -0.0002 ! ! R8 R(3,8) 1.3977 -DE/DX = -0.0003 ! ! R9 R(4,5) 1.3856 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0825 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.391 -DE/DX = -0.0002 ! ! R12 R(5,12) 1.0817 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3879 -DE/DX = -0.0002 ! ! R14 R(6,11) 1.914 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3898 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0815 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0823 -DE/DX = -0.0001 ! ! A1 A(2,1,15) 108.6959 -DE/DX = 0.0001 ! ! A2 A(2,1,16) 110.9241 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9241 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4427 -DE/DX = -0.0001 ! ! A5 A(15,1,17) 109.4427 -DE/DX = -0.0001 ! ! A6 A(16,1,17) 107.3888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0178 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 120.576 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.4062 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 118.5132 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.725 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.7618 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9691 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.3918 -DE/DX = 0.0001 ! ! A15 A(5,4,13) 120.639 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 119.0352 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.6606 -DE/DX = -0.0001 ! ! A18 A(6,5,12) 120.3041 -DE/DX = 0.0001 ! ! A19 A(5,6,7) 121.3202 -DE/DX = -0.0001 ! ! A20 A(5,6,11) 119.3516 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3282 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.0053 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.3962 -DE/DX = 0.0001 ! ! A24 A(8,7,10) 120.5985 -DE/DX = -0.0001 ! ! A25 A(3,8,7) 120.9083 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.4964 -DE/DX = 0.0001 ! ! A27 A(7,8,9) 118.5953 -DE/DX = -0.0001 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6286 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3714 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6286 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3714 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078710 0.000000 -0.058986 2 6 0 -0.120422 0.000000 1.455517 3 6 0 1.169584 0.000000 2.218286 4 6 0 1.118746 0.000000 3.616512 5 6 0 2.280135 0.000000 4.372210 6 6 0 3.509264 0.000000 3.721053 7 6 0 3.591739 0.000000 2.335637 8 6 0 2.418479 0.000000 1.590715 9 1 0 2.490525 0.000000 0.510798 10 1 0 4.555444 0.000000 1.844829 11 35 0 5.119279 0.000000 4.756054 12 1 0 2.235014 0.000000 5.452920 13 1 0 0.148385 0.000000 4.096295 14 8 0 -1.183655 0.000000 2.044838 15 1 0 -1.098839 0.000000 -0.435808 16 1 0 0.448167 0.881057 -0.435073 17 1 0 0.448167 -0.881057 -0.435073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515077 0.000000 3 C 2.596960 1.498642 0.000000 4 C 3.865641 2.491071 1.399150 0.000000 5 C 5.019925 3.777535 2.423369 1.385607 0.000000 6 C 5.211742 4.278700 2.780722 2.392804 1.390958 7 C 4.382511 3.815068 2.424996 2.785020 2.422382 8 C 2.992902 2.542497 1.397707 2.406898 2.784933 9 H 2.631657 2.776605 2.158796 3.395178 3.867140 10 H 5.009979 4.692044 3.406394 3.866491 3.400689 11 Br 7.085457 6.192577 4.694717 4.159666 2.864974 12 H 5.977827 4.639753 3.405584 2.149058 1.081651 13 H 4.161481 2.654423 2.137701 1.082493 2.149532 14 O 2.376337 1.215634 2.359622 2.787689 4.173069 15 H 1.087501 2.129415 3.491411 4.619413 5.876606 16 H 1.093299 2.161917 2.887390 4.200152 5.219420 17 H 1.093299 2.161917 2.887390 4.200152 5.219420 6 7 8 9 10 6 C 0.000000 7 C 1.387869 0.000000 8 C 2.393356 1.389765 0.000000 9 H 3.368021 2.131363 1.082318 0.000000 10 H 2.148187 1.081489 2.152021 2.458359 0.000000 11 Br 1.913994 2.862132 4.160973 4.993250 2.965323 12 H 2.150134 3.399729 3.866560 4.948723 4.289838 13 H 3.381762 3.867376 3.381014 4.282687 4.948865 14 O 4.983291 4.784240 3.630647 3.981567 5.742583 15 H 6.205973 5.448157 4.059349 3.712087 6.096902 16 H 5.236408 4.281955 2.960103 2.417056 4.779534 17 H 5.236408 4.281955 2.960103 2.417056 4.779534 11 12 13 14 15 11 Br 0.000000 12 H 2.967256 0.000000 13 H 5.014486 2.488866 0.000000 14 O 6.861317 4.827248 2.445978 0.000000 15 H 8.100643 6.766956 4.700587 2.482095 0.000000 16 H 7.038704 6.215911 4.625952 3.096622 1.780306 17 H 7.038704 6.215911 4.625952 3.096622 1.780306 16 17 16 H 0.000000 17 H 1.762115 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098841 -4.085864 0.000000 2 6 0 0.175483 -3.266379 0.000000 3 6 0 0.078088 -1.770904 0.000000 4 6 0 1.261527 -1.024517 0.000000 5 6 0 1.230811 0.360749 0.000000 6 6 0 0.000000 1.008721 0.000000 7 6 0 -1.190697 0.295685 0.000000 8 6 0 -1.144388 -1.093308 0.000000 9 1 0 -2.076898 -1.642705 0.000000 10 1 0 -2.139421 0.814859 0.000000 11 35 0 -0.052996 2.921982 0.000000 12 1 0 2.148794 0.932830 0.000000 13 1 0 2.204899 -1.555404 0.000000 14 8 0 1.261686 -3.812206 0.000000 15 1 0 -0.834866 -5.140840 0.000000 16 1 0 -1.706520 -3.862777 0.881057 17 1 0 -1.706520 -3.862777 -0.881057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6982425 0.3685279 0.3358291 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.83066 -62.48486 -56.30472 -56.30084 -56.30068 Alpha occ. eigenvalues -- -19.12122 -10.27379 -10.25233 -10.20716 -10.20430 Alpha occ. eigenvalues -- -10.20293 -10.20256 -10.19979 -10.18363 -8.70333 Alpha occ. eigenvalues -- -6.53441 -6.52197 -6.52151 -2.64480 -2.64118 Alpha occ. eigenvalues -- -2.64089 -2.63094 -2.63092 -1.05577 -0.89875 Alpha occ. eigenvalues -- -0.82884 -0.78281 -0.77060 -0.73863 -0.64184 Alpha occ. eigenvalues -- -0.63603 -0.57662 -0.51820 -0.49699 -0.47655 Alpha occ. eigenvalues -- -0.46448 -0.45977 -0.45439 -0.43662 -0.41031 Alpha occ. eigenvalues -- -0.40646 -0.38069 -0.37755 -0.37559 -0.32903 Alpha occ. eigenvalues -- -0.30518 -0.28628 -0.26816 -0.26455 Alpha virt. eigenvalues -- -0.07927 -0.04108 -0.02682 -0.00649 0.00704 Alpha virt. eigenvalues -- 0.00847 0.01928 0.03482 0.03563 0.03807 Alpha virt. eigenvalues -- 0.04528 0.05402 0.05795 0.06522 0.07297 Alpha virt. eigenvalues -- 0.07585 0.08288 0.08631 0.09406 0.10910 Alpha virt. eigenvalues -- 0.11027 0.11333 0.12971 0.13073 0.13317 Alpha virt. eigenvalues -- 0.13910 0.14162 0.15083 0.15497 0.15718 Alpha virt. eigenvalues -- 0.16974 0.17952 0.18261 0.18288 0.19138 Alpha virt. eigenvalues -- 0.19898 0.19956 0.20537 0.21096 0.21878 Alpha virt. eigenvalues -- 0.22586 0.23008 0.23279 0.24171 0.24238 Alpha virt. eigenvalues -- 0.26040 0.26675 0.27074 0.27869 0.28511 Alpha virt. eigenvalues -- 0.29522 0.29545 0.31348 0.31963 0.32654 Alpha virt. eigenvalues -- 0.32799 0.35012 0.35327 0.37332 0.38348 Alpha virt. eigenvalues -- 0.39634 0.40761 0.41298 0.41668 0.43808 Alpha virt. eigenvalues -- 0.45383 0.45794 0.47900 0.48334 0.49990 Alpha virt. eigenvalues -- 0.50163 0.51503 0.51545 0.53259 0.53287 Alpha virt. eigenvalues -- 0.54382 0.54421 0.56565 0.57121 0.58512 Alpha virt. eigenvalues -- 0.59200 0.60406 0.60890 0.61310 0.62025 Alpha virt. eigenvalues -- 0.62446 0.64226 0.64979 0.66621 0.67722 Alpha virt. eigenvalues -- 0.67903 0.68528 0.69295 0.70758 0.71777 Alpha virt. eigenvalues -- 0.74331 0.74818 0.75417 0.77067 0.77265 Alpha virt. eigenvalues -- 0.78070 0.79709 0.81163 0.81286 0.83211 Alpha virt. eigenvalues -- 0.84009 0.84273 0.85094 0.88993 0.89322 Alpha virt. eigenvalues -- 0.89841 0.96481 0.97914 0.98468 1.00002 Alpha virt. eigenvalues -- 1.02222 1.04136 1.05404 1.09047 1.10475 Alpha virt. eigenvalues -- 1.11090 1.13585 1.14307 1.14675 1.14932 Alpha virt. eigenvalues -- 1.15910 1.19544 1.19984 1.23103 1.23735 Alpha virt. eigenvalues -- 1.26726 1.28556 1.28758 1.29267 1.30978 Alpha virt. eigenvalues -- 1.32164 1.32525 1.32601 1.34839 1.39545 Alpha virt. eigenvalues -- 1.43768 1.45189 1.48453 1.50409 1.51978 Alpha virt. eigenvalues -- 1.54654 1.58166 1.59851 1.63391 1.67724 Alpha virt. eigenvalues -- 1.69497 1.70594 1.71934 1.74803 1.75946 Alpha virt. eigenvalues -- 1.77686 1.81242 1.81513 1.84061 1.87412 Alpha virt. eigenvalues -- 1.87581 1.93180 1.95869 1.96211 1.97302 Alpha virt. eigenvalues -- 1.99859 2.00880 2.09529 2.10062 2.14309 Alpha virt. eigenvalues -- 2.18649 2.22092 2.23081 2.25677 2.26664 Alpha virt. eigenvalues -- 2.33147 2.34300 2.36759 2.36894 2.43616 Alpha virt. eigenvalues -- 2.48369 2.52308 2.56777 2.60675 2.62026 Alpha virt. eigenvalues -- 2.63940 2.64374 2.71164 2.73016 2.73812 Alpha virt. eigenvalues -- 2.76477 2.77454 2.78459 2.79176 2.82664 Alpha virt. eigenvalues -- 2.85619 2.88181 2.91810 2.94352 2.99141 Alpha virt. eigenvalues -- 3.04156 3.04594 3.07915 3.09442 3.10014 Alpha virt. eigenvalues -- 3.11846 3.16387 3.18408 3.19338 3.25548 Alpha virt. eigenvalues -- 3.26547 3.28930 3.30732 3.33104 3.33550 Alpha virt. eigenvalues -- 3.35338 3.36582 3.37720 3.41410 3.42155 Alpha virt. eigenvalues -- 3.45674 3.45962 3.46470 3.51929 3.53227 Alpha virt. eigenvalues -- 3.54341 3.55359 3.56820 3.57859 3.59750 Alpha virt. eigenvalues -- 3.60087 3.61882 3.63650 3.66145 3.67333 Alpha virt. eigenvalues -- 3.71803 3.75684 3.75864 3.80494 3.82538 Alpha virt. eigenvalues -- 3.87238 3.89344 3.91131 3.93839 3.97349 Alpha virt. eigenvalues -- 4.03501 4.07645 4.09634 4.14737 4.18636 Alpha virt. eigenvalues -- 4.29177 4.36507 4.48327 4.51288 4.64695 Alpha virt. eigenvalues -- 4.80374 4.86905 5.07331 5.26106 5.39110 Alpha virt. eigenvalues -- 6.04549 6.18321 6.23302 6.23412 6.39717 Alpha virt. eigenvalues -- 6.41672 6.80962 6.86966 6.97559 7.04612 Alpha virt. eigenvalues -- 7.24277 7.29136 7.55340 7.68769 7.85651 Alpha virt. eigenvalues -- 23.62458 23.92648 23.98415 23.99694 24.06089 Alpha virt. eigenvalues -- 24.10364 24.14194 24.17917 48.10621 50.04526 Alpha virt. eigenvalues -- 289.76122 289.89826 290.087531020.94592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616911 -0.328510 0.165727 -0.060534 -0.059178 0.031120 2 C -0.328510 7.083096 -1.683855 -0.690966 0.655587 -0.369641 3 C 0.165727 -1.683855 7.980031 0.154856 -0.279848 -0.629157 4 C -0.060534 -0.690966 0.154856 7.952321 -1.145449 0.376319 5 C -0.059178 0.655587 -0.279848 -1.145449 7.750607 -0.141164 6 C 0.031120 -0.369641 -0.629157 0.376319 -0.141164 6.107388 7 C -0.115133 0.905562 -0.146931 -0.794295 0.077853 -0.496547 8 C 0.072920 -0.176991 -0.186810 -0.586519 -0.797203 0.755695 9 H -0.015804 0.020163 -0.097701 0.015237 0.000295 0.024709 10 H 0.002134 -0.009192 0.034943 0.005470 -0.013325 -0.085282 11 Br 0.000548 -0.002221 0.049155 0.031203 0.114333 -0.226840 12 H 0.000281 -0.003223 0.027817 -0.031460 0.448408 -0.093039 13 H 0.005177 -0.002967 -0.082733 0.468287 -0.079033 0.030694 14 O -0.009489 0.266013 -0.114598 0.169330 0.022636 0.007736 15 H 0.434134 -0.038479 -0.010503 -0.001639 0.002121 -0.000769 16 H 0.387048 -0.019702 -0.008398 0.009386 0.000531 -0.001069 17 H 0.387048 -0.019702 -0.008398 0.009386 0.000531 -0.001069 7 8 9 10 11 12 1 C -0.115133 0.072920 -0.015804 0.002134 0.000548 0.000281 2 C 0.905562 -0.176991 0.020163 -0.009192 -0.002221 -0.003223 3 C -0.146931 -0.186810 -0.097701 0.034943 0.049155 0.027817 4 C -0.794295 -0.586519 0.015237 0.005470 0.031203 -0.031460 5 C 0.077853 -0.797203 0.000295 -0.013325 0.114333 0.448408 6 C -0.496547 0.755695 0.024709 -0.085282 -0.226840 -0.093039 7 C 8.671407 -2.016894 -0.011933 0.407542 0.125616 -0.001964 8 C -2.016894 9.506484 0.392865 -0.003515 0.038851 -0.008019 9 H -0.011933 0.392865 0.577279 -0.005334 -0.000363 0.000087 10 H 0.407542 -0.003515 -0.005334 0.554232 -0.004780 0.000015 11 Br 0.125616 0.038851 -0.000363 -0.004780 34.928119 -0.005214 12 H -0.001964 -0.008019 0.000087 0.000015 -0.005214 0.551737 13 H -0.003059 0.002964 -0.000362 0.000055 -0.000404 -0.005110 14 O -0.009117 -0.168739 0.000344 0.000033 0.000107 0.000300 15 H 0.001112 -0.005819 0.000089 -0.000001 -0.000005 -0.000000 16 H 0.013308 -0.016038 -0.000642 -0.000008 -0.000004 -0.000001 17 H 0.013308 -0.016038 -0.000642 -0.000008 -0.000004 -0.000001 13 14 15 16 17 1 C 0.005177 -0.009489 0.434134 0.387048 0.387048 2 C -0.002967 0.266013 -0.038479 -0.019702 -0.019702 3 C -0.082733 -0.114598 -0.010503 -0.008398 -0.008398 4 C 0.468287 0.169330 -0.001639 0.009386 0.009386 5 C -0.079033 0.022636 0.002121 0.000531 0.000531 6 C 0.030694 0.007736 -0.000769 -0.001069 -0.001069 7 C -0.003059 -0.009117 0.001112 0.013308 0.013308 8 C 0.002964 -0.168739 -0.005819 -0.016038 -0.016038 9 H -0.000362 0.000344 0.000089 -0.000642 -0.000642 10 H 0.000055 0.000033 -0.000001 -0.000008 -0.000008 11 Br -0.000404 0.000107 -0.000005 -0.000004 -0.000004 12 H -0.005110 0.000300 -0.000000 -0.000001 -0.000001 13 H 0.523973 0.008354 -0.000022 0.000003 0.000003 14 O 0.008354 8.278583 0.003978 0.002356 0.002356 15 H -0.000022 0.003978 0.504670 -0.021105 -0.021105 16 H 0.000003 0.002356 -0.021105 0.548684 -0.034529 17 H 0.000003 0.002356 -0.021105 -0.034529 0.548684 Mulliken charges: 1 1 C -0.514399 2 C 0.415029 3 C 0.836404 4 C 0.119067 5 C -0.557705 6 C 0.710917 7 C -0.619835 8 C -0.787197 9 H 0.101712 10 H 0.117022 11 Br -0.048099 12 H 0.119385 13 H 0.134182 14 O -0.460184 15 H 0.153343 16 H 0.140179 17 H 0.140179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080698 2 C 0.415029 3 C 0.836404 4 C 0.253249 5 C -0.438320 6 C 0.710917 7 C -0.502813 8 C -0.685484 11 Br -0.048099 14 O -0.460184 Electronic spatial extent (au): = 2890.1885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4202 Y= 0.3130 Z= 0.0000 Tot= 2.4404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5520 YY= -78.7608 ZZ= -73.1813 XY= 10.8258 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6127 YY= -5.5961 ZZ= -0.0166 XY= 10.8258 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5685 YYY= 113.2264 ZZZ= 0.0000 XYY= -42.5340 XXY= 34.8968 XXZ= -0.0000 XZZ= -0.0270 YZZ= 24.2434 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.3791 YYYY= -2915.8579 ZZZZ= -90.8045 XXXY= 7.9431 XXXZ= -0.0000 YYYX= 162.1995 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -589.6586 XXZZ= -95.3115 YYZZ= -489.3590 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.7066 N-N= 6.860191648547D+02 E-N=-8.419606107444D+03 KE= 2.954145410682D+03 Symmetry A' KE= 2.565565323404D+03 Symmetry A" KE= 3.885800872781D+02 B after Tr= -0.051146 0.000000 -0.032907 Rot= 0.999999 -0.000000 -0.001013 -0.000000 Ang= -0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 Br,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51507695 B2=1.49864243 B3=1.39915002 B4=1.38560677 B5=1.39095787 B6=1.3878691 B7=1.3977066 B8=1.08231772 B9=1.08148949 B10=1.9139944 B11=1.0816512 B12=1.08249313 B13=1.21563365 B14=1.08750087 B15=1.09329915 B16=1.09329915 A1=119.01782759 A2=118.51315477 A3=120.96914192 A4=119.03521333 A5=121.32016285 A6=118.76184934 A7=120.49635428 A8=120.59849858 A9=119.35163072 A10=120.30414215 A11=120.639033 A12=120.40617004 A13=108.69594659 A14=110.92409139 A15=110.92409139 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=0. D12=180. D13=-59.62858964 D14=59.62858964 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\BESSELMAN\08- Feb-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H7OBr 4'-bromoacetophenone\\0,1\C,-0.0787097005,0.,-0.0589855373\C,-0.12042 1557,0.,1.4555171197\C,1.169583576,0.,2.2182856829\C,1.1187456534,0.,3 .616511803\C,2.2801353481,0.,4.3722102235\C,3.5092643915,0.,3.72105311 45\C,3.5917385584,0.,2.3356366932\C,2.4184786602,0.,1.5907151211\H,2.4 905246814,0.,0.5107979896\H,4.555443734,0.,1.8448293408\Br,5.119279057 1,0.,4.7560542361\H,2.2350142155,0.,5.4529198937\H,0.1483850566,0.,4.0 962947743\O,-1.1836553367,0.,2.0448379922\H,-1.0988386887,0.,-0.435807 7591\H,0.4481667071,0.8810574557,-0.4350733391\H,0.4481667071,-0.88105 74557,-0.4350733391\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2958.5504 08\RMSD=6.341e-09\RMSF=1.527e-04\Dipole=0.6385824,0.,-0.716971\Quadrup ole=-9.0072754,-0.0123665,9.0196419,0.,-0.9494779,0.\PG=CS [SG(C8H5Br1 O1),X(H2)]\\@ The archive entry for this job was punched. LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 27 minutes 40.9 seconds. Elapsed time: 0 days 0 hours 27 minutes 45.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:55:18 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/105282/Gau-465127.chk" ---------------------------- C8H7OBr 4'-bromoacetophenone ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0787097005,0.,-0.0589855373 C,0,-0.120421557,0.,1.4555171197 C,0,1.169583576,0.,2.2182856829 C,0,1.1187456534,0.,3.616511803 C,0,2.2801353481,0.,4.3722102235 C,0,3.5092643915,0.,3.7210531145 C,0,3.5917385584,0.,2.3356366932 C,0,2.4184786602,0.,1.5907151211 H,0,2.4905246814,0.,0.5107979896 H,0,4.555443734,0.,1.8448293408 Br,0,5.1192790571,0.,4.7560542361 H,0,2.2350142155,0.,5.4529198937 H,0,0.1483850566,0.,4.0962947743 O,0,-1.1836553367,0.,2.0448379922 H,0,-1.0988386887,0.,-0.4358077591 H,0,0.4481667071,0.8810574557,-0.4350733391 H,0,0.4481667071,-0.8810574557,-0.4350733391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0875 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4986 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2156 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3992 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3977 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3856 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0825 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.391 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3879 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.914 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3898 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.6959 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9241 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.9241 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.4427 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.4427 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.3888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.0178 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.576 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.4062 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5132 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.725 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.7618 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.9691 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.3918 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.639 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0352 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.6606 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.3041 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.3202 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.3516 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.3282 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.0053 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.3962 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.5985 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.9083 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.4964 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.5953 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.6286 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3714 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6286 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3714 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.078710 0.000000 -0.058986 2 6 0 -0.120422 0.000000 1.455517 3 6 0 1.169584 0.000000 2.218286 4 6 0 1.118746 0.000000 3.616512 5 6 0 2.280135 0.000000 4.372210 6 6 0 3.509264 0.000000 3.721053 7 6 0 3.591739 0.000000 2.335637 8 6 0 2.418479 0.000000 1.590715 9 1 0 2.490525 0.000000 0.510798 10 1 0 4.555444 0.000000 1.844829 11 35 0 5.119279 0.000000 4.756054 12 1 0 2.235014 0.000000 5.452920 13 1 0 0.148385 0.000000 4.096295 14 8 0 -1.183655 0.000000 2.044838 15 1 0 -1.098839 0.000000 -0.435808 16 1 0 0.448167 0.881057 -0.435073 17 1 0 0.448167 -0.881057 -0.435073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515077 0.000000 3 C 2.596960 1.498642 0.000000 4 C 3.865641 2.491071 1.399150 0.000000 5 C 5.019925 3.777535 2.423369 1.385607 0.000000 6 C 5.211742 4.278700 2.780722 2.392804 1.390958 7 C 4.382511 3.815068 2.424996 2.785020 2.422382 8 C 2.992902 2.542497 1.397707 2.406898 2.784933 9 H 2.631657 2.776605 2.158796 3.395178 3.867140 10 H 5.009979 4.692044 3.406394 3.866491 3.400689 11 Br 7.085457 6.192577 4.694717 4.159666 2.864974 12 H 5.977827 4.639753 3.405584 2.149058 1.081651 13 H 4.161481 2.654423 2.137701 1.082493 2.149532 14 O 2.376337 1.215634 2.359622 2.787689 4.173069 15 H 1.087501 2.129415 3.491411 4.619413 5.876606 16 H 1.093299 2.161917 2.887390 4.200152 5.219420 17 H 1.093299 2.161917 2.887390 4.200152 5.219420 6 7 8 9 10 6 C 0.000000 7 C 1.387869 0.000000 8 C 2.393356 1.389765 0.000000 9 H 3.368021 2.131363 1.082318 0.000000 10 H 2.148187 1.081489 2.152021 2.458359 0.000000 11 Br 1.913994 2.862132 4.160973 4.993250 2.965323 12 H 2.150134 3.399729 3.866560 4.948723 4.289838 13 H 3.381762 3.867376 3.381014 4.282687 4.948865 14 O 4.983291 4.784240 3.630647 3.981567 5.742583 15 H 6.205973 5.448157 4.059349 3.712087 6.096902 16 H 5.236408 4.281955 2.960103 2.417056 4.779534 17 H 5.236408 4.281955 2.960103 2.417056 4.779534 11 12 13 14 15 11 Br 0.000000 12 H 2.967256 0.000000 13 H 5.014486 2.488866 0.000000 14 O 6.861317 4.827248 2.445978 0.000000 15 H 8.100643 6.766956 4.700587 2.482095 0.000000 16 H 7.038704 6.215911 4.625952 3.096622 1.780306 17 H 7.038704 6.215911 4.625952 3.096622 1.780306 16 17 16 H 0.000000 17 H 1.762115 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098841 -4.085864 -0.000000 2 6 0 0.175483 -3.266379 -0.000000 3 6 0 0.078088 -1.770904 -0.000000 4 6 0 1.261527 -1.024517 -0.000000 5 6 0 1.230811 0.360749 -0.000000 6 6 0 0.000000 1.008721 0.000000 7 6 0 -1.190697 0.295685 0.000000 8 6 0 -1.144388 -1.093308 -0.000000 9 1 0 -2.076898 -1.642705 -0.000000 10 1 0 -2.139421 0.814859 0.000000 11 35 0 -0.052996 2.921982 0.000000 12 1 0 2.148794 0.932830 -0.000000 13 1 0 2.204899 -1.555404 -0.000000 14 8 0 1.261686 -3.812206 -0.000000 15 1 0 -0.834866 -5.140840 -0.000000 16 1 0 -1.706520 -3.862777 0.881057 17 1 0 -1.706520 -3.862777 -0.881057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6982425 0.3685279 0.3358291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.0191648547 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.61D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105282/Gau-465127.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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.55040803 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 338 NOA= 49 NOB= 49 NVA= 289 NVB= 289 **** Warning!!: The largest alpha MO coefficient is 0.18403562D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.78D-14 1.96D-09 XBig12= 2.22D+02 1.07D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.78D-14 1.96D-09 XBig12= 4.40D+01 1.33D+00. 51 vectors produced by pass 2 Test12= 2.78D-14 1.96D-09 XBig12= 5.94D-01 1.17D-01. 51 vectors produced by pass 3 Test12= 2.78D-14 1.96D-09 XBig12= 8.38D-03 1.29D-02. 51 vectors produced by pass 4 Test12= 2.78D-14 1.96D-09 XBig12= 3.13D-05 6.73D-04. 49 vectors produced by pass 5 Test12= 2.78D-14 1.96D-09 XBig12= 6.73D-08 4.16D-05. 22 vectors produced by pass 6 Test12= 2.78D-14 1.96D-09 XBig12= 1.24D-10 1.24D-06. 3 vectors produced by pass 7 Test12= 2.78D-14 1.96D-09 XBig12= 2.25D-13 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 51 vectors. Isotropic polarizability for W= 0.000000 122.06 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.83066 -62.48486 -56.30472 -56.30084 -56.30068 Alpha occ. eigenvalues -- -19.12122 -10.27379 -10.25233 -10.20716 -10.20430 Alpha occ. eigenvalues -- -10.20293 -10.20256 -10.19979 -10.18363 -8.70333 Alpha occ. eigenvalues -- -6.53441 -6.52197 -6.52151 -2.64480 -2.64118 Alpha occ. eigenvalues -- -2.64089 -2.63094 -2.63092 -1.05577 -0.89875 Alpha occ. eigenvalues -- -0.82884 -0.78281 -0.77060 -0.73863 -0.64184 Alpha occ. eigenvalues -- -0.63603 -0.57662 -0.51820 -0.49699 -0.47655 Alpha occ. eigenvalues -- -0.46448 -0.45977 -0.45439 -0.43662 -0.41031 Alpha occ. eigenvalues -- -0.40646 -0.38069 -0.37755 -0.37559 -0.32903 Alpha occ. eigenvalues -- -0.30518 -0.28628 -0.26816 -0.26455 Alpha virt. eigenvalues -- -0.07927 -0.04108 -0.02682 -0.00649 0.00704 Alpha virt. eigenvalues -- 0.00847 0.01928 0.03482 0.03563 0.03807 Alpha virt. eigenvalues -- 0.04528 0.05402 0.05795 0.06522 0.07297 Alpha virt. eigenvalues -- 0.07585 0.08288 0.08631 0.09406 0.10910 Alpha virt. eigenvalues -- 0.11027 0.11333 0.12971 0.13073 0.13317 Alpha virt. eigenvalues -- 0.13910 0.14162 0.15083 0.15497 0.15718 Alpha virt. eigenvalues -- 0.16974 0.17952 0.18261 0.18288 0.19138 Alpha virt. eigenvalues -- 0.19898 0.19956 0.20537 0.21096 0.21878 Alpha virt. eigenvalues -- 0.22586 0.23008 0.23279 0.24171 0.24238 Alpha virt. eigenvalues -- 0.26040 0.26675 0.27074 0.27869 0.28511 Alpha virt. eigenvalues -- 0.29522 0.29545 0.31348 0.31963 0.32654 Alpha virt. eigenvalues -- 0.32799 0.35012 0.35327 0.37332 0.38348 Alpha virt. eigenvalues -- 0.39634 0.40761 0.41298 0.41668 0.43808 Alpha virt. eigenvalues -- 0.45383 0.45794 0.47900 0.48334 0.49990 Alpha virt. eigenvalues -- 0.50163 0.51503 0.51545 0.53259 0.53287 Alpha virt. eigenvalues -- 0.54382 0.54421 0.56565 0.57121 0.58512 Alpha virt. eigenvalues -- 0.59200 0.60406 0.60890 0.61310 0.62025 Alpha virt. eigenvalues -- 0.62446 0.64226 0.64979 0.66621 0.67722 Alpha virt. eigenvalues -- 0.67903 0.68528 0.69295 0.70758 0.71777 Alpha virt. eigenvalues -- 0.74331 0.74818 0.75417 0.77067 0.77265 Alpha virt. eigenvalues -- 0.78070 0.79709 0.81163 0.81286 0.83211 Alpha virt. eigenvalues -- 0.84009 0.84273 0.85094 0.88993 0.89322 Alpha virt. eigenvalues -- 0.89841 0.96481 0.97914 0.98468 1.00002 Alpha virt. eigenvalues -- 1.02222 1.04136 1.05404 1.09047 1.10475 Alpha virt. eigenvalues -- 1.11090 1.13585 1.14307 1.14675 1.14932 Alpha virt. eigenvalues -- 1.15910 1.19544 1.19984 1.23103 1.23735 Alpha virt. eigenvalues -- 1.26726 1.28556 1.28758 1.29267 1.30978 Alpha virt. eigenvalues -- 1.32164 1.32525 1.32601 1.34839 1.39545 Alpha virt. eigenvalues -- 1.43768 1.45189 1.48453 1.50409 1.51978 Alpha virt. eigenvalues -- 1.54654 1.58166 1.59851 1.63391 1.67724 Alpha virt. eigenvalues -- 1.69497 1.70594 1.71934 1.74803 1.75946 Alpha virt. eigenvalues -- 1.77686 1.81242 1.81513 1.84061 1.87412 Alpha virt. eigenvalues -- 1.87581 1.93180 1.95869 1.96211 1.97302 Alpha virt. eigenvalues -- 1.99859 2.00880 2.09529 2.10062 2.14309 Alpha virt. eigenvalues -- 2.18649 2.22092 2.23081 2.25677 2.26664 Alpha virt. eigenvalues -- 2.33147 2.34300 2.36759 2.36894 2.43616 Alpha virt. eigenvalues -- 2.48369 2.52308 2.56777 2.60675 2.62026 Alpha virt. eigenvalues -- 2.63940 2.64374 2.71164 2.73016 2.73812 Alpha virt. eigenvalues -- 2.76477 2.77454 2.78459 2.79176 2.82664 Alpha virt. eigenvalues -- 2.85619 2.88181 2.91810 2.94352 2.99141 Alpha virt. eigenvalues -- 3.04156 3.04594 3.07915 3.09442 3.10014 Alpha virt. eigenvalues -- 3.11846 3.16387 3.18408 3.19338 3.25548 Alpha virt. eigenvalues -- 3.26547 3.28930 3.30732 3.33104 3.33550 Alpha virt. eigenvalues -- 3.35338 3.36582 3.37720 3.41410 3.42155 Alpha virt. eigenvalues -- 3.45674 3.45962 3.46470 3.51929 3.53227 Alpha virt. eigenvalues -- 3.54341 3.55359 3.56820 3.57859 3.59750 Alpha virt. eigenvalues -- 3.60087 3.61882 3.63650 3.66145 3.67333 Alpha virt. eigenvalues -- 3.71802 3.75684 3.75864 3.80494 3.82538 Alpha virt. eigenvalues -- 3.87238 3.89344 3.91131 3.93839 3.97349 Alpha virt. eigenvalues -- 4.03501 4.07645 4.09634 4.14737 4.18636 Alpha virt. eigenvalues -- 4.29177 4.36507 4.48327 4.51288 4.64695 Alpha virt. eigenvalues -- 4.80374 4.86905 5.07331 5.26106 5.39110 Alpha virt. eigenvalues -- 6.04549 6.18321 6.23302 6.23412 6.39717 Alpha virt. eigenvalues -- 6.41672 6.80962 6.86966 6.97559 7.04612 Alpha virt. eigenvalues -- 7.24277 7.29136 7.55340 7.68769 7.85651 Alpha virt. eigenvalues -- 23.62458 23.92648 23.98415 23.99694 24.06089 Alpha virt. eigenvalues -- 24.10364 24.14194 24.17917 48.10621 50.04526 Alpha virt. eigenvalues -- 289.76122 289.89826 290.087531020.94592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616911 -0.328510 0.165727 -0.060534 -0.059178 0.031120 2 C -0.328510 7.083096 -1.683855 -0.690966 0.655587 -0.369641 3 C 0.165727 -1.683855 7.980031 0.154856 -0.279848 -0.629157 4 C -0.060534 -0.690966 0.154856 7.952321 -1.145448 0.376318 5 C -0.059178 0.655587 -0.279848 -1.145448 7.750606 -0.141163 6 C 0.031120 -0.369641 -0.629157 0.376318 -0.141163 6.107386 7 C -0.115133 0.905562 -0.146932 -0.794295 0.077854 -0.496547 8 C 0.072920 -0.176991 -0.186810 -0.586519 -0.797203 0.755695 9 H -0.015804 0.020163 -0.097701 0.015237 0.000295 0.024709 10 H 0.002134 -0.009192 0.034943 0.005470 -0.013325 -0.085282 11 Br 0.000548 -0.002221 0.049155 0.031203 0.114333 -0.226840 12 H 0.000281 -0.003223 0.027817 -0.031460 0.448408 -0.093039 13 H 0.005177 -0.002967 -0.082733 0.468287 -0.079033 0.030694 14 O -0.009489 0.266013 -0.114598 0.169330 0.022636 0.007736 15 H 0.434134 -0.038479 -0.010503 -0.001639 0.002121 -0.000769 16 H 0.387048 -0.019702 -0.008398 0.009386 0.000531 -0.001069 17 H 0.387048 -0.019702 -0.008398 0.009386 0.000531 -0.001069 7 8 9 10 11 12 1 C -0.115133 0.072920 -0.015804 0.002134 0.000548 0.000281 2 C 0.905562 -0.176991 0.020163 -0.009192 -0.002221 -0.003223 3 C -0.146932 -0.186810 -0.097701 0.034943 0.049155 0.027817 4 C -0.794295 -0.586519 0.015237 0.005470 0.031203 -0.031460 5 C 0.077854 -0.797203 0.000295 -0.013325 0.114333 0.448408 6 C -0.496547 0.755695 0.024709 -0.085282 -0.226840 -0.093039 7 C 8.671407 -2.016894 -0.011933 0.407542 0.125616 -0.001964 8 C -2.016894 9.506485 0.392865 -0.003515 0.038851 -0.008019 9 H -0.011933 0.392865 0.577279 -0.005334 -0.000363 0.000087 10 H 0.407542 -0.003515 -0.005334 0.554232 -0.004780 0.000015 11 Br 0.125616 0.038851 -0.000363 -0.004780 34.928120 -0.005214 12 H -0.001964 -0.008019 0.000087 0.000015 -0.005214 0.551737 13 H -0.003059 0.002964 -0.000362 0.000055 -0.000404 -0.005110 14 O -0.009117 -0.168739 0.000344 0.000033 0.000107 0.000300 15 H 0.001112 -0.005819 0.000089 -0.000001 -0.000005 -0.000000 16 H 0.013308 -0.016038 -0.000642 -0.000008 -0.000004 -0.000001 17 H 0.013308 -0.016038 -0.000642 -0.000008 -0.000004 -0.000001 13 14 15 16 17 1 C 0.005177 -0.009489 0.434134 0.387048 0.387048 2 C -0.002967 0.266013 -0.038479 -0.019702 -0.019702 3 C -0.082733 -0.114598 -0.010503 -0.008398 -0.008398 4 C 0.468287 0.169330 -0.001639 0.009386 0.009386 5 C -0.079033 0.022636 0.002121 0.000531 0.000531 6 C 0.030694 0.007736 -0.000769 -0.001069 -0.001069 7 C -0.003059 -0.009117 0.001112 0.013308 0.013308 8 C 0.002964 -0.168739 -0.005819 -0.016038 -0.016038 9 H -0.000362 0.000344 0.000089 -0.000642 -0.000642 10 H 0.000055 0.000033 -0.000001 -0.000008 -0.000008 11 Br -0.000404 0.000107 -0.000005 -0.000004 -0.000004 12 H -0.005110 0.000300 -0.000000 -0.000001 -0.000001 13 H 0.523973 0.008354 -0.000022 0.000003 0.000003 14 O 0.008354 8.278583 0.003978 0.002356 0.002356 15 H -0.000022 0.003978 0.504670 -0.021105 -0.021105 16 H 0.000003 0.002356 -0.021105 0.548684 -0.034529 17 H 0.000003 0.002356 -0.021105 -0.034529 0.548684 Mulliken charges: 1 1 C -0.514399 2 C 0.415029 3 C 0.836403 4 C 0.119067 5 C -0.557704 6 C 0.710918 7 C -0.619835 8 C -0.787197 9 H 0.101712 10 H 0.117022 11 Br -0.048100 12 H 0.119385 13 H 0.134181 14 O -0.460184 15 H 0.153343 16 H 0.140179 17 H 0.140179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080698 2 C 0.415029 3 C 0.836403 4 C 0.253249 5 C -0.438319 6 C 0.710918 7 C -0.502813 8 C -0.685485 11 Br -0.048100 14 O -0.460184 APT charges: 1 1 C -0.124153 2 C 1.069190 3 C -0.343849 4 C 0.043562 5 C -0.194244 6 C 0.460616 7 C -0.209481 8 C 0.054872 9 H 0.045071 10 H 0.061042 11 Br -0.277910 12 H 0.061322 13 H 0.080929 14 O -0.781345 15 H 0.020303 16 H 0.017038 17 H 0.017038 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069774 2 C 1.069190 3 C -0.343849 4 C 0.124491 5 C -0.132922 6 C 0.460616 7 C -0.148439 8 C 0.099943 11 Br -0.277910 14 O -0.781345 Electronic spatial extent (au): = 2890.1886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4202 Y= 0.3130 Z= -0.0000 Tot= 2.4404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.5520 YY= -78.7608 ZZ= -73.1813 XY= 10.8258 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6127 YY= -5.5961 ZZ= -0.0166 XY= 10.8258 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5685 YYY= 113.2264 ZZZ= 0.0000 XYY= -42.5340 XXY= 34.8968 XXZ= -0.0000 XZZ= -0.0270 YZZ= 24.2434 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.3791 YYYY= -2915.8581 ZZZZ= -90.8045 XXXY= 7.9431 XXXZ= 0.0000 YYYX= 162.1996 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -589.6586 XXZZ= -95.3115 YYZZ= -489.3590 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7066 N-N= 6.860191648547D+02 E-N=-8.419606107676D+03 KE= 2.954145412830D+03 Symmetry A' KE= 2.565565324913D+03 Symmetry A" KE= 3.885800879169D+02 Exact polarizability: 113.971 -1.586 182.397 -0.000 0.000 69.819 Approx polarizability: 199.374 -12.082 258.886 0.000 -0.000 112.663 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0091 0.0125 0.0132 2.3124 3.9261 10.6530 Low frequencies --- 56.2876 76.1174 152.5889 Diagonal vibrational polarizability: 2.9026412 19.2479896 37.0762114 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 -- 56.2848 76.1170 152.5877 Red. masses -- 3.8529 8.0625 1.0294 Frc consts -- 0.0072 0.0275 0.0141 IR Inten -- 3.2977 1.0994 0.0335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.30 0.00 -0.00 0.18 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.09 0.00 0.00 0.01 3 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.20 -0.00 -0.00 0.01 4 6 -0.00 -0.00 0.11 -0.00 -0.00 -0.29 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.13 -0.00 -0.00 -0.30 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.02 -0.00 0.00 -0.20 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.18 -0.00 0.00 -0.23 -0.00 0.00 0.01 8 6 -0.00 0.00 -0.16 -0.00 -0.00 -0.23 -0.00 -0.00 0.02 9 1 -0.00 0.00 -0.28 -0.00 0.00 -0.21 -0.00 -0.00 0.02 10 1 -0.00 0.00 -0.30 -0.00 0.00 -0.20 -0.00 0.00 0.02 11 35 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.00 12 1 -0.00 -0.00 0.26 -0.00 -0.00 -0.32 -0.00 -0.00 -0.01 13 1 -0.00 -0.00 0.21 -0.00 -0.00 -0.29 -0.00 -0.00 -0.01 14 8 0.00 0.00 -0.24 0.00 0.00 0.31 0.00 0.00 -0.03 15 1 0.00 -0.00 0.40 0.00 -0.00 0.37 0.00 -0.00 0.53 16 1 0.13 0.13 0.36 -0.02 0.15 0.13 -0.32 0.38 -0.33 17 1 -0.13 -0.13 0.36 0.02 -0.15 0.13 0.32 -0.38 -0.33 4 5 6 A' A" A' Frequencies -- 153.3806 243.5590 245.0603 Red. masses -- 6.1003 6.1320 10.3785 Frc consts -- 0.0846 0.2143 0.3672 IR Inten -- 3.4111 0.3417 1.9010 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.24 -0.00 -0.00 0.00 -0.08 0.02 -0.37 -0.00 2 6 0.02 0.01 -0.00 0.00 0.00 0.14 -0.02 -0.27 0.00 3 6 -0.18 -0.00 -0.00 -0.00 0.00 0.36 0.00 -0.19 0.00 4 6 -0.19 0.00 0.00 0.00 0.00 0.17 -0.02 -0.12 0.00 5 6 -0.18 -0.01 0.00 -0.00 0.00 -0.22 0.00 -0.08 -0.00 6 6 -0.17 -0.00 -0.00 -0.00 -0.00 -0.33 0.05 0.05 -0.00 7 6 -0.18 0.01 -0.00 -0.00 0.00 -0.24 0.08 -0.04 -0.00 8 6 -0.19 -0.01 -0.00 -0.00 0.00 0.17 0.05 -0.08 0.00 9 1 -0.19 -0.02 -0.00 -0.00 0.00 0.27 0.01 -0.01 0.00 10 1 -0.18 0.01 -0.00 -0.00 0.00 -0.36 0.05 -0.09 -0.00 11 35 0.11 0.01 0.00 0.00 -0.00 0.04 -0.02 0.25 0.00 12 1 -0.18 -0.01 0.00 -0.00 0.00 -0.34 0.06 -0.16 -0.00 13 1 -0.19 -0.00 0.00 -0.00 0.00 0.24 0.01 -0.07 0.00 14 8 0.13 0.21 0.00 0.00 0.00 -0.14 -0.04 -0.31 -0.00 15 1 0.40 -0.19 -0.00 -0.00 0.00 -0.26 0.14 -0.34 -0.00 16 1 0.15 -0.35 -0.00 -0.11 -0.16 -0.12 -0.00 -0.43 0.00 17 1 0.15 -0.35 0.00 0.11 0.16 -0.12 -0.00 -0.43 -0.00 7 8 9 A' A" A' Frequencies -- 283.3634 416.5740 420.5953 Red. masses -- 4.7331 2.8884 3.7390 Frc consts -- 0.2239 0.2953 0.3897 IR Inten -- 2.6418 0.0090 5.9307 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.17 -0.00 -0.00 -0.00 0.01 -0.01 0.22 0.00 2 6 -0.10 0.04 -0.00 -0.00 0.00 -0.02 0.09 -0.03 0.00 3 6 -0.13 0.03 0.00 0.00 0.00 -0.00 -0.10 -0.10 0.00 4 6 -0.03 -0.11 0.00 0.00 0.00 0.22 -0.09 -0.18 0.00 5 6 0.20 -0.10 -0.00 -0.00 0.00 -0.20 0.01 -0.18 -0.00 6 6 0.25 0.01 -0.00 -0.00 0.00 -0.01 0.05 -0.09 0.00 7 6 0.18 0.15 -0.00 -0.00 0.00 0.20 0.02 -0.07 0.00 8 6 -0.05 0.15 0.00 0.00 0.00 -0.20 -0.09 -0.08 -0.00 9 1 -0.12 0.27 0.00 0.00 -0.00 -0.46 -0.14 0.01 -0.00 10 1 0.26 0.30 -0.00 -0.00 -0.00 0.44 0.05 -0.02 0.00 11 35 -0.06 -0.03 0.00 0.00 -0.00 0.00 -0.01 0.06 -0.00 12 1 0.28 -0.23 -0.00 -0.00 0.00 -0.44 0.07 -0.27 -0.00 13 1 -0.12 -0.27 0.00 0.00 0.00 0.48 -0.14 -0.27 0.00 14 8 -0.02 0.18 0.00 -0.00 -0.00 -0.00 0.16 0.08 -0.00 15 1 0.24 -0.12 -0.00 0.00 -0.00 0.02 -0.40 0.12 0.00 16 1 -0.00 -0.28 0.00 0.02 0.02 0.02 0.07 0.45 -0.01 17 1 -0.00 -0.28 -0.00 -0.02 -0.02 0.02 0.07 0.45 0.01 10 11 12 A" A' A" Frequencies -- 469.2296 496.0279 597.3789 Red. masses -- 3.2565 6.3055 2.3729 Frc consts -- 0.4224 0.9141 0.4989 IR Inten -- 6.6698 10.4718 13.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.14 -0.06 -0.00 -0.00 -0.00 0.03 2 6 0.00 -0.00 0.18 -0.18 0.14 0.00 -0.00 -0.00 0.26 3 6 -0.00 0.00 0.20 0.13 -0.02 0.00 0.00 -0.00 -0.12 4 6 -0.00 0.00 -0.12 0.19 -0.07 -0.00 -0.00 0.00 -0.05 5 6 -0.00 0.00 -0.06 0.03 -0.08 -0.00 -0.00 0.00 0.06 6 6 0.00 0.00 0.30 -0.05 -0.16 0.00 -0.00 0.00 -0.11 7 6 0.00 0.00 -0.04 -0.01 -0.24 -0.00 0.00 0.00 0.08 8 6 -0.00 0.00 -0.14 0.13 -0.22 -0.00 0.00 0.00 -0.07 9 1 -0.00 0.00 -0.48 0.23 -0.39 -0.00 0.00 0.00 0.12 10 1 0.00 0.00 -0.32 -0.07 -0.34 -0.00 0.00 -0.00 0.36 11 35 0.00 -0.00 -0.01 0.01 0.05 -0.00 0.00 -0.00 0.00 12 1 0.00 0.00 -0.37 -0.04 0.03 -0.00 -0.00 0.00 0.35 13 1 -0.00 0.00 -0.42 0.21 -0.04 -0.00 0.00 0.00 0.16 14 8 -0.00 -0.00 -0.06 -0.10 0.34 0.00 0.00 0.00 -0.08 15 1 0.00 -0.00 -0.18 0.13 0.00 -0.00 -0.00 -0.00 -0.29 16 1 -0.16 -0.16 -0.08 -0.19 -0.24 0.01 -0.37 -0.30 -0.16 17 1 0.16 0.16 -0.08 -0.19 -0.24 -0.01 0.37 0.30 -0.16 13 14 15 A' A' A" Frequencies -- 614.1904 643.3108 731.3059 Red. masses -- 4.1430 7.1011 3.5168 Frc consts -- 0.9208 1.7315 1.1081 IR Inten -- 10.7306 1.2422 1.5065 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.14 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.03 2 6 -0.00 0.21 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.06 3 6 -0.02 0.10 -0.00 0.13 -0.00 -0.00 -0.00 0.00 0.27 4 6 0.04 -0.08 -0.00 0.23 -0.27 0.00 0.00 -0.00 -0.14 5 6 0.06 -0.09 0.00 -0.21 -0.29 -0.00 0.00 -0.00 0.16 6 6 0.01 -0.13 -0.00 -0.13 0.01 0.00 -0.00 -0.00 -0.24 7 6 -0.08 -0.04 0.00 -0.22 0.28 -0.00 -0.00 0.00 0.16 8 6 -0.11 -0.03 -0.00 0.22 0.29 0.00 -0.00 0.00 -0.14 9 1 -0.06 -0.12 0.00 0.29 0.17 -0.00 -0.00 0.00 -0.50 10 1 -0.03 0.04 0.00 -0.29 0.16 -0.00 -0.00 0.00 0.29 11 35 -0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.03 -0.06 0.00 -0.28 -0.17 -0.00 0.00 0.00 0.26 13 1 -0.04 -0.22 0.00 0.29 -0.16 0.00 0.00 -0.00 -0.52 14 8 -0.18 -0.15 -0.00 0.03 0.01 0.00 0.00 -0.00 0.02 15 1 0.71 0.25 -0.00 -0.03 -0.02 0.00 -0.00 0.00 0.11 16 1 0.20 -0.11 0.01 0.02 0.03 -0.00 0.17 0.13 0.06 17 1 0.20 -0.11 -0.01 0.02 0.03 0.00 -0.17 -0.13 0.06 16 17 18 A' A" A" Frequencies -- 760.4462 835.9514 855.8633 Red. masses -- 5.9221 1.3395 1.3503 Frc consts -- 2.0177 0.5515 0.5828 IR Inten -- 24.1162 21.5746 23.1644 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.02 2 6 -0.08 0.07 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.01 -0.19 0.00 -0.00 -0.00 0.07 0.00 -0.00 0.07 4 6 -0.23 -0.04 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.09 5 6 -0.26 -0.06 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.12 6 6 -0.01 0.26 -0.00 0.00 0.00 0.06 0.00 0.00 0.06 7 6 0.27 -0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 8 6 0.25 -0.03 -0.00 -0.00 0.00 -0.11 -0.00 -0.00 -0.00 9 1 0.15 0.16 -0.00 -0.00 0.00 0.64 -0.00 0.00 -0.04 10 1 0.11 -0.35 0.00 0.00 -0.00 0.73 0.00 0.00 -0.01 11 35 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.10 -0.33 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.79 13 1 -0.12 0.19 -0.00 -0.00 0.00 -0.07 -0.00 0.00 0.57 14 8 -0.12 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.38 0.18 -0.00 0.00 0.00 0.06 0.00 0.00 0.05 16 1 0.12 0.01 0.00 0.08 0.05 0.03 0.08 0.06 0.03 17 1 0.12 0.01 -0.00 -0.08 -0.05 0.03 -0.08 -0.06 0.03 19 20 21 A' A" A" Frequencies -- 958.6239 971.8840 1000.7366 Red. masses -- 2.2193 1.3495 1.3549 Frc consts -- 1.2016 0.7510 0.7995 IR Inten -- 55.8674 0.0096 0.4148 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.04 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.03 2 6 -0.14 -0.13 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.03 3 6 -0.02 -0.05 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 4 6 0.05 0.01 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.13 5 6 0.06 0.06 -0.00 0.00 0.00 0.01 0.00 0.00 0.11 6 6 -0.02 -0.02 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 7 6 -0.03 0.01 -0.00 -0.00 0.00 0.12 0.00 0.00 -0.02 8 6 0.02 0.00 0.00 0.00 0.00 -0.12 -0.00 -0.00 0.03 9 1 -0.01 0.05 -0.00 -0.00 0.00 0.70 -0.00 0.00 -0.13 10 1 -0.04 -0.01 0.00 -0.00 0.00 -0.66 0.00 0.00 0.11 11 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.16 0.00 -0.00 0.00 -0.11 -0.00 0.00 -0.58 13 1 0.07 0.04 -0.00 0.00 0.00 0.13 0.00 0.00 0.75 14 8 -0.10 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 15 1 -0.43 -0.19 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.06 16 1 0.30 0.48 -0.05 0.07 0.04 0.02 0.09 0.06 0.03 17 1 0.30 0.48 0.05 -0.07 -0.04 0.02 -0.09 -0.06 0.03 22 23 24 A' A" A' Frequencies -- 1029.9542 1048.8399 1079.2263 Red. masses -- 4.2064 1.9021 4.0806 Frc consts -- 2.6291 1.2328 2.8003 IR Inten -- 43.5066 0.7316 22.1395 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.00 0.00 -0.16 -0.01 0.11 0.00 2 6 0.00 0.02 0.00 -0.00 -0.00 0.21 -0.05 -0.07 -0.00 3 6 -0.00 0.03 -0.00 -0.00 -0.00 -0.08 -0.01 -0.19 0.00 4 6 0.29 -0.08 0.00 -0.00 0.00 0.04 0.08 -0.09 -0.00 5 6 -0.18 -0.04 -0.00 0.00 0.00 -0.01 0.20 0.08 0.00 6 6 -0.01 0.20 0.00 -0.00 -0.00 -0.00 -0.02 0.32 0.00 7 6 0.18 -0.03 -0.00 -0.00 0.00 -0.00 -0.19 0.08 0.00 8 6 -0.28 -0.10 0.00 0.00 0.00 0.03 -0.06 -0.11 -0.00 9 1 -0.44 0.15 -0.00 0.00 0.00 -0.13 -0.00 -0.23 0.00 10 1 0.30 0.19 0.00 -0.00 -0.00 0.02 -0.37 -0.20 -0.00 11 35 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 12 1 -0.31 0.18 0.00 0.00 0.00 0.07 0.38 -0.16 -0.00 13 1 0.44 0.17 -0.00 -0.00 0.00 -0.22 0.01 -0.24 0.00 14 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.02 0.03 0.00 15 1 -0.09 -0.04 0.00 0.00 0.00 0.33 0.40 0.21 -0.00 16 1 0.02 0.05 -0.01 0.52 0.28 0.15 -0.03 -0.17 0.05 17 1 0.02 0.05 0.01 -0.52 -0.28 0.15 -0.03 -0.17 -0.05 25 26 27 A' A' A' Frequencies -- 1093.6411 1133.3195 1203.0579 Red. masses -- 2.0364 1.3619 1.1605 Frc consts -- 1.4350 1.0306 0.9896 IR Inten -- 22.5301 5.7429 24.7383 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.00 0.01 -0.02 -0.00 0.00 0.02 0.00 2 6 0.06 0.10 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.00 3 6 0.00 0.19 -0.00 0.04 -0.00 -0.00 0.01 0.01 0.00 4 6 -0.02 -0.04 0.00 -0.03 0.07 0.00 -0.02 -0.03 -0.00 5 6 0.01 -0.04 -0.00 -0.02 -0.08 0.00 -0.03 0.04 -0.00 6 6 -0.01 0.15 -0.00 0.04 0.01 -0.00 -0.00 0.01 0.00 7 6 -0.01 -0.06 0.00 -0.05 0.07 0.00 0.02 0.05 0.00 8 6 0.02 -0.02 0.00 -0.03 -0.08 -0.00 0.02 -0.06 -0.00 9 1 0.17 -0.26 -0.00 0.17 -0.42 -0.00 0.26 -0.46 0.00 10 1 -0.17 -0.34 -0.00 0.12 0.39 -0.00 0.26 0.48 0.00 11 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.15 -0.25 0.00 0.23 -0.49 0.00 -0.23 0.35 0.00 13 1 -0.24 -0.44 -0.00 0.20 0.50 -0.00 -0.23 -0.42 -0.00 14 8 -0.02 -0.03 -0.00 -0.02 0.01 -0.00 0.00 0.01 0.00 15 1 -0.45 -0.23 0.00 -0.11 -0.05 0.00 0.04 0.03 0.00 16 1 0.03 0.18 -0.06 0.02 0.05 -0.01 0.01 -0.02 0.01 17 1 0.03 0.18 0.06 0.02 0.05 0.01 0.01 -0.02 -0.01 28 29 30 A' A' A' Frequencies -- 1273.6680 1315.6481 1331.8728 Red. masses -- 3.6488 7.0391 1.3745 Frc consts -- 3.4875 7.1788 1.4365 IR Inten -- 192.6720 7.9229 6.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 2 6 0.13 0.32 0.00 -0.03 -0.07 0.00 -0.02 -0.03 0.00 3 6 0.07 -0.27 -0.00 0.30 0.03 -0.00 0.14 0.01 -0.00 4 6 -0.05 -0.07 0.00 -0.15 -0.21 0.00 -0.00 0.02 0.00 5 6 0.04 0.08 0.00 -0.18 0.18 0.00 -0.03 0.05 0.00 6 6 0.02 -0.00 -0.00 0.43 0.03 -0.00 -0.05 -0.00 0.00 7 6 -0.07 0.06 -0.00 -0.17 -0.19 -0.00 -0.03 -0.06 -0.00 8 6 0.01 -0.04 -0.00 -0.17 0.20 0.00 -0.01 -0.00 0.00 9 1 -0.19 0.28 0.00 0.16 -0.38 -0.00 -0.26 0.42 -0.00 10 1 0.05 0.31 -0.00 -0.20 -0.22 -0.00 0.22 0.41 -0.00 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.13 0.35 0.00 -0.21 0.20 0.00 0.28 -0.46 0.00 13 1 0.00 0.00 -0.00 0.12 0.27 0.00 -0.22 -0.39 -0.00 14 8 -0.06 -0.02 -0.00 -0.02 0.04 -0.00 -0.01 0.02 -0.00 15 1 -0.49 -0.23 -0.00 0.09 0.03 0.00 0.10 0.02 0.00 16 1 -0.15 0.09 -0.15 0.06 0.03 0.03 0.05 0.05 0.02 17 1 -0.15 0.09 0.15 0.06 0.03 -0.03 0.05 0.05 -0.02 31 32 33 A' A' A' Frequencies -- 1387.3450 1427.5719 1470.5982 Red. masses -- 1.3234 2.7405 1.0585 Frc consts -- 1.5008 3.2906 1.3488 IR Inten -- 37.2188 35.6827 13.4465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 -0.00 0.03 0.02 0.00 0.02 -0.05 0.00 2 6 0.02 0.04 -0.00 -0.02 -0.06 0.00 -0.02 -0.01 0.00 3 6 0.00 -0.01 0.00 0.15 0.02 -0.00 -0.01 0.01 -0.00 4 6 -0.01 0.01 0.00 -0.03 0.17 -0.00 0.00 0.00 0.00 5 6 0.01 -0.03 -0.00 -0.04 -0.16 0.00 0.00 -0.00 0.00 6 6 0.01 0.00 -0.00 0.13 -0.01 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.03 -0.00 -0.03 0.16 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.03 -0.00 -0.04 -0.16 -0.00 0.00 -0.00 -0.00 9 1 -0.03 0.02 -0.00 -0.32 0.29 0.00 0.01 -0.02 0.00 10 1 -0.06 -0.06 0.00 -0.34 -0.38 -0.00 0.01 0.01 -0.00 11 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.08 0.11 -0.00 -0.31 0.24 0.00 -0.01 0.01 0.00 13 1 -0.01 0.02 0.00 -0.31 -0.31 -0.00 0.01 0.02 -0.00 14 8 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.03 -0.01 -0.00 15 1 0.48 0.07 0.00 -0.09 -0.01 -0.00 0.44 0.07 -0.00 16 1 0.41 0.36 0.24 -0.10 -0.08 -0.07 -0.38 0.35 -0.36 17 1 0.41 0.36 -0.24 -0.10 -0.08 0.07 -0.38 0.35 0.36 34 35 36 A" A' A' Frequencies -- 1479.6431 1518.7570 1599.0640 Red. masses -- 1.0469 2.2041 6.6221 Frc consts -- 1.3504 2.9955 9.9766 IR Inten -- 11.0757 11.4791 21.1171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.00 2 6 -0.00 -0.00 -0.02 0.00 -0.04 0.00 0.04 -0.06 -0.00 3 6 -0.00 0.00 0.00 0.02 0.13 -0.00 0.35 0.03 -0.00 4 6 -0.00 0.00 -0.00 -0.10 -0.06 0.00 -0.21 -0.16 0.00 5 6 0.00 -0.00 -0.00 0.12 -0.12 0.00 0.20 -0.03 0.00 6 6 0.00 0.00 -0.00 -0.02 0.12 -0.00 -0.35 -0.04 -0.00 7 6 -0.00 -0.00 -0.00 -0.10 -0.11 0.00 0.24 0.15 -0.00 8 6 0.00 -0.00 0.00 0.08 -0.06 -0.00 -0.22 0.09 -0.00 9 1 -0.00 0.00 -0.01 -0.19 0.42 0.00 0.04 -0.38 -0.00 10 1 0.00 0.00 0.00 0.19 0.44 -0.00 -0.03 -0.40 -0.00 11 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.23 0.47 0.00 0.05 0.24 0.00 13 1 0.00 0.00 0.00 0.14 0.40 -0.00 0.05 0.33 -0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.04 0.00 15 1 0.00 0.00 0.72 -0.02 0.00 -0.00 0.04 0.00 0.00 16 1 -0.04 -0.48 0.06 0.00 -0.04 0.01 -0.05 0.02 -0.04 17 1 0.04 0.48 0.06 0.00 -0.04 -0.01 -0.05 0.02 0.04 37 38 39 A' A' A' Frequencies -- 1620.5983 1739.0769 3031.8223 Red. masses -- 5.3478 10.6043 1.0379 Frc consts -- 8.2752 18.8960 5.6207 IR Inten -- 124.0083 213.8828 2.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.04 0.01 0.00 0.05 0.01 -0.00 2 6 -0.04 0.04 -0.00 0.67 -0.30 -0.00 -0.00 -0.00 -0.00 3 6 0.06 -0.21 -0.00 -0.11 -0.03 0.00 0.00 -0.00 -0.00 4 6 0.05 0.29 0.00 0.07 0.05 0.00 0.00 0.00 -0.00 5 6 0.08 -0.27 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 6 6 -0.04 0.11 0.00 0.03 0.02 0.00 -0.00 0.00 -0.00 7 6 -0.02 -0.24 -0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 8 6 -0.12 0.30 0.00 0.01 0.06 -0.00 -0.00 -0.00 0.00 9 1 0.29 -0.40 -0.00 0.07 -0.04 0.00 0.02 0.01 -0.00 10 1 0.21 0.16 -0.00 0.03 0.05 -0.00 -0.00 0.00 0.00 11 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.24 0.23 0.00 -0.00 -0.05 -0.00 -0.00 -0.00 -0.00 13 1 -0.29 -0.31 0.00 -0.01 -0.12 0.00 -0.00 0.00 0.00 14 8 0.02 -0.01 0.00 -0.43 0.21 0.00 -0.00 0.00 -0.00 15 1 -0.03 -0.01 0.00 0.29 0.07 -0.00 0.10 -0.36 -0.00 16 1 0.02 0.02 0.00 -0.18 0.00 -0.11 -0.35 0.14 0.53 17 1 0.02 0.02 -0.00 -0.18 0.00 0.11 -0.35 0.14 -0.53 40 41 42 A" A' A' Frequencies -- 3086.0631 3142.6186 3186.5126 Red. masses -- 1.0991 1.1008 1.0879 Frc consts -- 6.1671 6.4054 6.5082 IR Inten -- 6.4149 10.7855 2.6548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.04 -0.08 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.02 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.04 0.00 9 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.74 0.44 -0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.42 0.22 -0.00 11 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.08 0.05 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.05 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.02 -0.23 0.90 0.00 0.01 -0.01 -0.00 16 1 -0.40 0.15 0.56 -0.13 0.04 0.21 0.01 -0.00 -0.01 17 1 0.40 -0.15 0.56 -0.13 0.04 -0.21 0.01 -0.00 0.01 43 44 45 A' A' A' Frequencies -- 3190.7773 3202.3892 3203.9046 Red. masses -- 1.0881 1.0938 1.0949 Frc consts -- 6.5270 6.6090 6.6217 IR Inten -- 0.6396 2.7624 0.8036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.06 0.03 -0.00 -0.03 0.02 -0.00 0.04 -0.02 -0.00 5 6 0.05 0.03 0.00 -0.04 -0.03 0.00 0.04 0.03 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.05 0.03 -0.00 -0.05 0.03 -0.00 8 6 -0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 9 1 0.11 0.07 -0.00 0.30 0.18 -0.00 0.28 0.17 -0.00 10 1 -0.06 0.03 0.00 0.56 -0.31 0.00 0.52 -0.29 0.00 11 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.54 -0.33 0.00 0.45 0.28 0.00 -0.47 -0.30 -0.00 13 1 0.67 -0.36 -0.00 0.38 -0.21 -0.00 -0.41 0.22 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 487.999697 4897.162404 5373.987004 X -0.021128 0.999777 0.000000 Y 0.999777 0.021128 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17749 0.01769 0.01612 Rotational constants (GHZ): 3.69824 0.36853 0.33583 Zero-point vibrational energy 333629.2 (Joules/Mol) 79.73928 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.98 109.52 219.54 220.68 350.43 (Kelvin) 352.59 407.70 599.36 605.14 675.12 713.67 859.50 883.68 925.58 1052.19 1094.11 1202.75 1231.40 1379.25 1398.32 1439.84 1481.87 1509.05 1552.77 1573.51 1630.59 1730.93 1832.52 1892.92 1916.27 1996.08 2053.96 2115.86 2128.88 2185.15 2300.70 2331.68 2502.14 4362.12 4440.16 4521.53 4584.68 4590.82 4607.52 4609.70 Zero-point correction= 0.127073 (Hartree/Particle) Thermal correction to Energy= 0.136394 Thermal correction to Enthalpy= 0.137339 Thermal correction to Gibbs Free Energy= 0.090885 Sum of electronic and zero-point Energies= -2958.423335 Sum of electronic and thermal Energies= -2958.414014 Sum of electronic and thermal Enthalpies= -2958.413069 Sum of electronic and thermal Free Energies= -2958.459523 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.589 33.943 97.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.930 Vibrational 83.811 27.982 25.085 Vibration 1 0.596 1.975 4.583 Vibration 2 0.599 1.965 3.989 Vibration 3 0.619 1.900 2.640 Vibration 4 0.619 1.899 2.630 Vibration 5 0.659 1.773 1.777 Vibration 6 0.660 1.771 1.766 Vibration 7 0.682 1.704 1.513 Vibration 8 0.780 1.434 0.904 Vibration 9 0.783 1.425 0.890 Vibration 10 0.826 1.318 0.740 Vibration 11 0.852 1.259 0.668 Vibration 12 0.955 1.037 0.454 Vibration 13 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.156910D-41 -41.804349 -96.258071 Total V=0 0.441525D+17 16.644955 38.326426 Vib (Bot) 0.111719D-55 -55.951871 -128.833945 Vib (Bot) 1 0.367042D+01 0.564716 1.300307 Vib (Bot) 2 0.270720D+01 0.432521 0.995917 Vib (Bot) 3 0.132787D+01 0.123154 0.283574 Vib (Bot) 4 0.132069D+01 0.120802 0.278158 Vib (Bot) 5 0.803750D+00 -0.094879 -0.218467 Vib (Bot) 6 0.798271D+00 -0.097850 -0.225308 Vib (Bot) 7 0.677289D+00 -0.169226 -0.389658 Vib (Bot) 8 0.422609D+00 -0.374062 -0.861309 Vib (Bot) 9 0.417288D+00 -0.379564 -0.873980 Vib (Bot) 10 0.359703D+00 -0.444056 -1.022476 Vib (Bot) 11 0.332504D+00 -0.478203 -1.101103 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (Bot) 13 0.239561D+00 -0.620583 -1.428946 Vib (V=0) 0.314364D+03 2.497433 5.750552 Vib (V=0) 1 0.420432D+01 0.623696 1.436113 Vib (V=0) 2 0.325299D+01 0.512283 1.179575 Vib (V=0) 3 0.191888D+01 0.283049 0.651743 Vib (V=0) 4 0.191217D+01 0.281527 0.648240 Vib (V=0) 5 0.144658D+01 0.160343 0.369202 Vib (V=0) 6 0.144193D+01 0.158945 0.365984 Vib (V=0) 7 0.134186D+01 0.127706 0.294053 Vib (V=0) 8 0.115467D+01 0.062459 0.143818 Vib (V=0) 9 0.115125D+01 0.061170 0.140850 Vib (V=0) 10 0.111594D+01 0.047642 0.109700 Vib (V=0) 11 0.110047D+01 0.041576 0.095733 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Vib (V=0) 13 0.105443D+01 0.023017 0.052998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.128285D+07 6.108176 14.064595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382721 -0.000000000 0.000079335 2 6 -0.000371382 0.000000000 0.000152112 3 6 0.000470435 0.000000000 0.000115285 4 6 -0.000164671 -0.000000000 -0.000383802 5 6 0.000186067 0.000000000 -0.000024361 6 6 -0.000034965 0.000000000 -0.000069511 7 6 0.000041274 0.000000000 0.000260348 8 6 -0.000447881 0.000000000 0.000034569 9 1 0.000088641 0.000000000 0.000061502 10 1 -0.000055892 0.000000000 -0.000045509 11 35 -0.000037300 -0.000000000 -0.000025597 12 1 -0.000060062 0.000000000 -0.000038532 13 1 0.000114482 0.000000000 0.000102121 14 8 0.000204909 0.000000000 -0.000128466 15 1 -0.000048721 0.000000000 -0.000093727 16 1 -0.000133827 -0.000023294 0.000002116 17 1 -0.000133827 0.000023294 0.000002116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470435 RMS 0.000152718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000343777 RMS 0.000078204 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 --- 0.00130 0.00397 0.01504 0.01699 0.01750 Eigenvalues --- 0.02134 0.02274 0.02538 0.02694 0.02837 Eigenvalues --- 0.02947 0.03489 0.05492 0.05545 0.11061 Eigenvalues --- 0.11408 0.11770 0.12027 0.12538 0.13036 Eigenvalues --- 0.13085 0.14720 0.17295 0.18643 0.19193 Eigenvalues --- 0.20076 0.21455 0.23384 0.25110 0.28382 Eigenvalues --- 0.31498 0.33036 0.33200 0.34202 0.34928 Eigenvalues --- 0.35979 0.36171 0.36380 0.36621 0.41239 Eigenvalues --- 0.41551 0.45373 0.45756 0.50387 0.80979 Angle between quadratic step and forces= 39.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052446 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 6.67D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86308 0.00001 0.00000 0.00009 0.00009 2.86317 R2 2.05508 0.00008 0.00000 0.00033 0.00033 2.05541 R3 2.06604 -0.00008 0.00000 -0.00028 -0.00028 2.06575 R4 2.06604 -0.00008 0.00000 -0.00028 -0.00028 2.06575 R5 2.83202 0.00008 0.00000 0.00054 0.00054 2.83256 R6 2.29721 -0.00024 0.00000 -0.00044 -0.00044 2.29678 R7 2.64401 -0.00025 0.00000 -0.00062 -0.00062 2.64339 R8 2.64128 -0.00034 0.00000 -0.00089 -0.00089 2.64039 R9 2.61842 0.00002 0.00000 0.00018 0.00018 2.61860 R10 2.04562 -0.00006 0.00000 -0.00017 -0.00017 2.04544 R11 2.62853 -0.00015 0.00000 -0.00030 -0.00030 2.62823 R12 2.04402 -0.00004 0.00000 -0.00009 -0.00009 2.04393 R13 2.62269 -0.00019 0.00000 -0.00046 -0.00046 2.62223 R14 3.61693 -0.00005 0.00000 -0.00024 -0.00024 3.61668 R15 2.62628 0.00004 0.00000 0.00027 0.00027 2.62655 R16 2.04372 -0.00003 0.00000 -0.00007 -0.00007 2.04365 R17 2.04528 -0.00006 0.00000 -0.00016 -0.00016 2.04512 A1 1.89710 0.00006 0.00000 0.00021 0.00021 1.89731 A2 1.93599 0.00003 0.00000 0.00037 0.00037 1.93636 A3 1.93599 0.00003 0.00000 0.00037 0.00037 1.93636 A4 1.91014 -0.00009 0.00000 -0.00102 -0.00102 1.90912 A5 1.91014 -0.00009 0.00000 -0.00102 -0.00102 1.90912 A6 1.87429 0.00004 0.00000 0.00104 0.00104 1.87533 A7 2.07725 -0.00011 0.00000 -0.00068 -0.00068 2.07658 A8 2.10445 0.00004 0.00000 0.00038 0.00038 2.10483 A9 2.10148 0.00007 0.00000 0.00029 0.00029 2.10178 A10 2.06844 -0.00000 0.00000 -0.00003 -0.00003 2.06842 A11 2.14196 -0.00001 0.00000 0.00003 0.00003 2.14199 A12 2.07279 0.00001 0.00000 -0.00001 -0.00001 2.07278 A13 2.11131 0.00001 0.00000 0.00003 0.00003 2.11134 A14 2.06633 0.00014 0.00000 0.00135 0.00135 2.06768 A15 2.10555 -0.00015 0.00000 -0.00138 -0.00138 2.10417 A16 2.07756 0.00001 0.00000 0.00015 0.00015 2.07771 A17 2.10593 -0.00007 0.00000 -0.00070 -0.00070 2.10522 A18 2.09970 0.00006 0.00000 0.00055 0.00055 2.10026 A19 2.11744 -0.00008 0.00000 -0.00041 -0.00041 2.11702 A20 2.08308 0.00004 0.00000 0.00020 0.00020 2.08328 A21 2.08267 0.00004 0.00000 0.00021 0.00021 2.08288 A22 2.07703 0.00003 0.00000 0.00022 0.00022 2.07726 A23 2.10131 0.00005 0.00000 0.00057 0.00057 2.10188 A24 2.10484 -0.00008 0.00000 -0.00079 -0.00079 2.10405 A25 2.11025 0.00001 0.00000 0.00002 0.00002 2.11026 A26 2.10306 0.00009 0.00000 0.00090 0.00090 2.10396 A27 2.06988 -0.00010 0.00000 -0.00092 -0.00092 2.06896 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04072 -0.00005 0.00000 -0.00090 -0.00090 -1.04161 D4 2.10088 -0.00005 0.00000 -0.00090 -0.00090 2.09998 D5 1.04072 0.00005 0.00000 0.00090 0.00090 1.04161 D6 -2.10088 0.00005 0.00000 0.00090 0.00090 -2.09998 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-1.105779D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0931 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.0931 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4989 -DE/DX = 0.0001 ! ! R6 R(2,14) 1.2154 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.3988 -DE/DX = -0.0002 ! ! R8 R(3,8) 1.3972 -DE/DX = -0.0003 ! ! R9 R(4,5) 1.3857 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3908 -DE/DX = -0.0002 ! ! R12 R(5,12) 1.0816 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3876 -DE/DX = -0.0002 ! ! R14 R(6,11) 1.9139 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3899 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0815 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = -0.0001 ! ! A1 A(2,1,15) 108.7078 -DE/DX = 0.0001 ! ! A2 A(2,1,16) 110.9453 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9453 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.3844 -DE/DX = -0.0001 ! ! A5 A(15,1,17) 109.3844 -DE/DX = -0.0001 ! ! A6 A(16,1,17) 107.4486 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9791 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 120.598 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.4229 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 118.5115 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.727 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.7615 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.9709 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4692 -DE/DX = 0.0001 ! ! A15 A(5,4,13) 120.5599 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 119.0438 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.6203 -DE/DX = -0.0001 ! ! A18 A(6,5,12) 120.3359 -DE/DX = 0.0001 ! ! A19 A(5,6,7) 121.2966 -DE/DX = -0.0001 ! ! A20 A(5,6,11) 119.3631 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3403 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.018 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.4289 -DE/DX = 0.0001 ! ! A24 A(8,7,10) 120.5531 -DE/DX = -0.0001 ! ! A25 A(3,8,7) 120.9092 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5479 -DE/DX = 0.0001 ! ! A27 A(7,8,9) 118.5428 -DE/DX = -0.0001 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6799 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3201 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6799 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3201 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.960121D+00 0.244039D+01 0.814025D+01 x 0.638584D+00 0.162312D+01 0.541414D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.716968D+00 -0.182235D+01 -0.607871D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122062D+03 0.180878D+02 0.201254D+02 aniso 0.982857D+02 0.145644D+02 0.162051D+02 xx 0.162120D+03 0.240237D+02 0.267300D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.698193D+02 0.103462D+02 0.115117D+02 zx 0.312860D+02 0.463611D+01 0.515837D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.134248D+03 0.198935D+02 0.221345D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.18520829 -0.00000000 -0.01569062 6 1.65946489 -0.00000000 -2.20530492 6 4.43855532 0.00000000 -1.66031418 6 6.12420563 0.00000000 -3.69731533 6 8.71291434 0.00000000 -3.30400061 6 9.62897709 0.00000000 -0.84026444 6 8.00407035 0.00000000 1.21842302 6 5.41215614 0.00000000 0.79498125 1 4.15650700 -0.00000000 2.40945706 1 8.74711965 0.00000000 3.12227829 35 13.20180970 0.00000000 -0.27722344 1 10.00755461 0.00000000 -4.88575370 1 5.35790832 0.00000000 -5.59397857 8 0.89978478 -0.00000000 -4.37327201 1 -2.09837859 -0.00000000 -0.76610933 1 0.08559854 -1.66495729 1.17724084 1 0.08559854 1.66495729 1.17724084 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.960121D+00 0.244039D+01 0.814025D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.960121D+00 0.244039D+01 0.814025D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.122062D+03 0.180878D+02 0.201254D+02 aniso 0.982857D+02 0.145644D+02 0.162051D+02 xx 0.180868D+03 0.268018D+02 0.298211D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.698193D+02 0.103462D+02 0.115117D+02 zx 0.102370D+02 0.151696D+01 0.168785D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.115500D+03 0.171153D+02 0.190434D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\BESSELMAN\08- Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C8H7OBr 4'-bromoacetophenone\\0,1\C,-0.0787097005,0., -0.0589855373\C,-0.120421557,0.,1.4555171197\C,1.169583576,0.,2.218285 6829\C,1.1187456534,0.,3.616511803\C,2.2801353481,0.,4.3722102235\C,3. 5092643915,0.,3.7210531145\C,3.5917385584,0.,2.3356366932\C,2.41847866 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SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 34 minutes 20.2 seconds. Elapsed time: 0 days 0 hours 34 minutes 25.2 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 07:29:43 2024.