Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152149/Gau-11409.inp" -scrdir="/scratch/webmo-13362/152149/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11410. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Aug-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------- 3-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 Br 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42789 B2 1.36711 B3 1.38913 B4 1.40244 B5 1.39489 B6 1.38974 B7 1.40854 B8 1.3531 B9 0.97207 B10 1.88727 B11 1.08469 B12 1.47726 B13 1.21906 B14 1.1103 B15 1.08496 B16 1.08697 B17 1.09258 B18 1.09258 A1 116.46368 A2 126.17913 A3 119.06168 A4 120.88918 A5 119.53201 A6 120.58467 A7 120.09166 A8 106.98383 A9 120.48494 A10 121.01441 A11 120.36522 A12 124.8432 A13 114.66962 A14 119.53153 A15 105.81747 A16 110.6617 A17 110.6617 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 -61.10015 D16 61.10015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 estimate D2E/DX2 ! ! R2 R(1,17) 1.087 estimate D2E/DX2 ! ! R3 R(1,18) 1.0926 estimate D2E/DX2 ! ! R4 R(1,19) 1.0926 estimate D2E/DX2 ! ! R5 R(2,3) 1.3671 estimate D2E/DX2 ! ! R6 R(3,4) 1.3891 estimate D2E/DX2 ! ! R7 R(3,8) 1.4085 estimate D2E/DX2 ! ! R8 R(4,5) 1.4024 estimate D2E/DX2 ! ! R9 R(4,16) 1.085 estimate D2E/DX2 ! ! R10 R(5,6) 1.3949 estimate D2E/DX2 ! ! R11 R(5,13) 1.4773 estimate D2E/DX2 ! ! R12 R(6,7) 1.3897 estimate D2E/DX2 ! ! R13 R(6,12) 1.0847 estimate D2E/DX2 ! ! R14 R(7,8) 1.3957 estimate D2E/DX2 ! ! R15 R(7,11) 1.8873 estimate D2E/DX2 ! ! R16 R(8,9) 1.3531 estimate D2E/DX2 ! ! R17 R(9,10) 0.9721 estimate D2E/DX2 ! ! R18 R(13,14) 1.2191 estimate D2E/DX2 ! ! R19 R(13,15) 1.1103 estimate D2E/DX2 ! ! A1 A(2,1,17) 105.8175 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.6617 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.6617 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.8096 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.8096 estimate D2E/DX2 ! ! A6 A(18,1,19) 110.0008 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.4637 estimate D2E/DX2 ! ! A8 A(2,3,4) 126.1791 estimate D2E/DX2 ! ! A9 A(2,3,8) 113.2362 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.5847 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.0617 estimate D2E/DX2 ! ! A12 A(3,4,16) 121.4068 estimate D2E/DX2 ! ! A13 A(5,4,16) 119.5315 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.8892 estimate D2E/DX2 ! ! A15 A(4,5,13) 118.7456 estimate D2E/DX2 ! ! A16 A(6,5,13) 120.3652 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.532 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.4536 estimate D2E/DX2 ! ! A19 A(7,6,12) 121.0144 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.5651 estimate D2E/DX2 ! ! A21 A(6,7,11) 120.4849 estimate D2E/DX2 ! ! A22 A(8,7,11) 118.9499 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.3673 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0917 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.541 estimate D2E/DX2 ! ! A26 A(8,9,10) 106.9838 estimate D2E/DX2 ! ! A27 A(5,13,14) 124.8432 estimate D2E/DX2 ! ! A28 A(5,13,15) 114.6696 estimate D2E/DX2 ! ! A29 A(14,13,15) 120.4872 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) -61.1001 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 61.1001 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,16) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,16) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,13) 180.0 estimate D2E/DX2 ! ! D16 D(16,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(16,4,5,13) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D20 D(13,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,13,14) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,13,15) 0.0 estimate D2E/DX2 ! ! D24 D(6,5,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(6,5,13,15) 180.0 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,11) 180.0 estimate D2E/DX2 ! ! D28 D(12,6,7,8) 180.0 estimate D2E/DX2 ! ! D29 D(12,6,7,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(11,7,8,3) 180.0 estimate D2E/DX2 ! ! D33 D(11,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.427889 3 6 0 1.223863 0.000000 2.037116 4 6 0 2.457628 0.000000 1.398762 5 6 0 3.626002 0.000000 2.174473 6 6 0 3.560489 0.000000 3.567823 7 6 0 2.320469 0.000000 4.195291 8 6 0 1.144562 0.000000 3.443417 9 8 0 -0.062511 0.000000 4.054852 10 1 0 -0.735907 0.000000 3.353818 11 35 0 2.200491 0.000000 6.078742 12 1 0 4.478897 0.000000 4.144957 13 6 0 4.934278 0.000000 1.488391 14 8 0 6.015762 0.000000 2.050981 15 1 0 4.876099 0.000000 0.379618 16 1 0 2.534248 0.000000 0.316507 17 1 0 -1.045808 0.000000 -0.296278 18 1 0 0.494059 0.894992 -0.385516 19 1 0 0.494059 -0.894992 -0.385516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427889 0.000000 3 C 2.376485 1.367113 0.000000 4 C 2.827803 2.457800 1.389126 0.000000 5 C 4.228028 3.702064 2.406063 1.402436 0.000000 6 C 5.040481 4.154083 2.793365 2.433337 1.394889 7 C 4.794272 3.611522 2.420798 2.799891 2.405852 8 C 3.628656 2.317839 1.408536 2.429971 2.787071 9 O 4.055334 2.627707 2.392910 3.661409 4.140164 10 H 3.433607 2.061738 2.361018 3.744451 4.518529 11 Br 6.464771 5.145153 4.157950 4.687039 4.156369 12 H 6.102556 5.238605 3.877917 3.409856 2.147146 13 C 5.153873 4.934649 3.750770 2.478271 1.477259 14 O 6.355778 6.047945 4.791919 3.617418 2.392949 15 H 4.890854 4.987506 4.010751 2.624434 2.187292 16 H 2.553936 2.767234 2.162777 1.084963 2.154986 17 H 1.086966 2.016548 3.255170 3.891943 5.284924 18 H 1.092578 2.081716 2.683797 2.800046 4.142900 19 H 1.092578 2.081716 2.683797 2.800046 4.142900 6 7 8 9 10 6 C 0.000000 7 C 1.389736 0.000000 8 C 2.419128 1.395733 0.000000 9 O 3.655589 2.387115 1.353099 0.000000 10 H 4.301723 3.170096 1.882603 0.972065 0.000000 11 Br 2.855576 1.887269 2.839000 3.036002 4.005951 12 H 1.084692 2.159015 3.407338 4.542302 5.274475 13 C 2.492254 3.762885 4.264279 5.617350 5.969155 14 O 2.886030 4.272383 5.066307 6.400071 6.876222 15 H 3.448983 4.592451 4.828171 6.156072 6.351416 16 H 3.409432 3.884671 3.421812 4.551745 4.463091 17 H 6.012425 5.613022 4.333941 4.460853 3.663229 18 H 5.082607 5.012043 3.985586 4.563732 4.036886 19 H 5.082607 5.012043 3.985586 4.563732 4.036886 11 12 13 14 15 11 Br 0.000000 12 H 2.988421 0.000000 13 C 5.342744 2.695313 0.000000 14 O 5.547896 2.597438 1.219064 0.000000 15 H 6.295943 3.786231 1.110299 2.022941 0.000000 16 H 5.771893 4.294029 2.670853 3.889645 2.342701 17 H 7.153974 7.088508 6.240711 7.441465 5.960354 18 H 6.745336 6.099600 4.901845 6.101371 4.537479 19 H 6.745336 6.099600 4.901845 6.101371 4.537479 16 17 18 19 16 H 0.000000 17 H 3.632122 0.000000 18 H 2.335855 1.783302 0.000000 19 H 2.335855 1.783302 1.789984 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674996 -3.709185 0.000000 2 8 0 1.886014 -2.296975 0.000000 3 6 0 0.765623 -1.513571 0.000000 4 6 0 -0.548933 -1.962586 0.000000 5 6 0 -1.589841 -1.022726 0.000000 6 6 0 -1.319134 0.345643 0.000000 7 6 0 0.000000 0.782967 0.000000 8 6 0 1.051881 -0.134430 0.000000 9 8 0 2.336060 0.291906 0.000000 10 1 0 2.898461 -0.500947 0.000000 11 35 0 0.397003 2.628007 0.000000 12 1 0 -2.142167 1.052165 0.000000 13 6 0 -2.985143 -1.507933 0.000000 14 8 0 -3.971611 -0.791695 0.000000 15 1 0 -3.091461 -2.613130 0.000000 16 1 0 -0.784651 -3.021634 0.000000 17 1 0 2.665536 -4.156763 0.000000 18 1 0 1.129389 -4.017454 0.894992 19 1 0 1.129389 -4.017454 -0.894992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7756174 0.5063528 0.3069543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 949.7948814016 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.62D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.02493382 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82492 -62.47912 -56.29908 -56.29508 -56.29486 Alpha occ. eigenvalues -- -19.19556 -19.18288 -19.12449 -10.27064 -10.26682 Alpha occ. eigenvalues -- -10.26597 -10.25483 -10.24551 -10.20891 -10.20205 Alpha occ. eigenvalues -- -10.20080 -8.69757 -6.52901 -6.51614 -6.51545 Alpha occ. eigenvalues -- -2.63939 -2.63565 -2.63520 -2.62489 -2.62486 Alpha occ. eigenvalues -- -1.11731 -1.08662 -1.04952 -0.89503 -0.82940 Alpha occ. eigenvalues -- -0.79330 -0.75185 -0.73665 -0.67733 -0.63105 Alpha occ. eigenvalues -- -0.59495 -0.58847 -0.53543 -0.52954 -0.50823 Alpha occ. eigenvalues -- -0.49892 -0.47007 -0.45731 -0.45107 -0.44773 Alpha occ. eigenvalues -- -0.42461 -0.41572 -0.41131 -0.38505 -0.37861 Alpha occ. eigenvalues -- -0.37818 -0.36098 -0.32013 -0.29729 -0.26931 Alpha occ. eigenvalues -- -0.25872 -0.24519 Alpha virt. eigenvalues -- -0.07680 -0.03530 -0.02104 -0.01494 -0.00590 Alpha virt. eigenvalues -- 0.01239 0.01567 0.02201 0.03203 0.03433 Alpha virt. eigenvalues -- 0.03923 0.04992 0.05184 0.06214 0.06508 Alpha virt. eigenvalues -- 0.06820 0.07661 0.09032 0.09102 0.09786 Alpha virt. eigenvalues -- 0.10174 0.10916 0.11400 0.11765 0.12514 Alpha virt. eigenvalues -- 0.13558 0.13797 0.14613 0.14977 0.15135 Alpha virt. eigenvalues -- 0.15242 0.15849 0.16390 0.17124 0.17732 Alpha virt. eigenvalues -- 0.17745 0.19077 0.19382 0.19712 0.20064 Alpha virt. eigenvalues -- 0.20704 0.21743 0.22321 0.23117 0.23530 Alpha virt. eigenvalues -- 0.24073 0.24593 0.25126 0.25898 0.26442 Alpha virt. eigenvalues -- 0.26896 0.27263 0.27717 0.28699 0.29669 Alpha virt. eigenvalues -- 0.30428 0.31081 0.31430 0.32092 0.32660 Alpha virt. eigenvalues -- 0.33972 0.33983 0.34127 0.35642 0.36045 Alpha virt. eigenvalues -- 0.36325 0.37968 0.38364 0.40219 0.41529 Alpha virt. eigenvalues -- 0.42564 0.43240 0.44297 0.44556 0.46258 Alpha virt. eigenvalues -- 0.47205 0.47950 0.48821 0.50254 0.50991 Alpha virt. eigenvalues -- 0.51882 0.52444 0.52912 0.54989 0.55089 Alpha virt. eigenvalues -- 0.55981 0.56440 0.57144 0.57242 0.58747 Alpha virt. eigenvalues -- 0.58869 0.60290 0.62026 0.62695 0.63389 Alpha virt. eigenvalues -- 0.63392 0.63796 0.65390 0.68059 0.68612 Alpha virt. eigenvalues -- 0.69656 0.69959 0.71642 0.72508 0.72811 Alpha virt. eigenvalues -- 0.74030 0.74582 0.76387 0.76665 0.77524 Alpha virt. eigenvalues -- 0.79060 0.81562 0.81833 0.81896 0.82652 Alpha virt. eigenvalues -- 0.84777 0.87155 0.88265 0.89137 0.90071 Alpha virt. eigenvalues -- 0.91538 0.93939 0.94771 0.96791 0.98253 Alpha virt. eigenvalues -- 1.00952 1.01531 1.02423 1.03775 1.04241 Alpha virt. eigenvalues -- 1.05567 1.07485 1.08566 1.09885 1.10216 Alpha virt. eigenvalues -- 1.11998 1.12373 1.13520 1.14115 1.16036 Alpha virt. eigenvalues -- 1.19020 1.19334 1.20894 1.21022 1.21826 Alpha virt. eigenvalues -- 1.23889 1.23903 1.27554 1.28685 1.30052 Alpha virt. eigenvalues -- 1.31417 1.31910 1.33296 1.34356 1.36819 Alpha virt. eigenvalues -- 1.38316 1.38849 1.41420 1.45582 1.48318 Alpha virt. eigenvalues -- 1.50353 1.54365 1.54781 1.55117 1.59605 Alpha virt. eigenvalues -- 1.60731 1.64071 1.65552 1.67620 1.69249 Alpha virt. eigenvalues -- 1.71299 1.73304 1.75225 1.77312 1.80293 Alpha virt. eigenvalues -- 1.81904 1.82064 1.82645 1.84576 1.85966 Alpha virt. eigenvalues -- 1.88032 1.88824 1.91555 1.92645 1.94323 Alpha virt. eigenvalues -- 1.95028 2.00133 2.01857 2.03785 2.04417 Alpha virt. eigenvalues -- 2.07990 2.10055 2.12237 2.13814 2.17717 Alpha virt. eigenvalues -- 2.18248 2.19169 2.23885 2.26004 2.27800 Alpha virt. eigenvalues -- 2.32347 2.34380 2.36160 2.36682 2.40274 Alpha virt. eigenvalues -- 2.42918 2.49785 2.53325 2.53964 2.58058 Alpha virt. eigenvalues -- 2.59475 2.62220 2.62363 2.64670 2.68197 Alpha virt. eigenvalues -- 2.70203 2.71641 2.71935 2.78614 2.81758 Alpha virt. eigenvalues -- 2.82423 2.86415 2.88047 2.89142 2.89630 Alpha virt. eigenvalues -- 2.90215 3.00435 3.02754 3.06002 3.06858 Alpha virt. eigenvalues -- 3.07773 3.11544 3.13110 3.16051 3.17275 Alpha virt. eigenvalues -- 3.17727 3.23564 3.25836 3.27791 3.29160 Alpha virt. eigenvalues -- 3.31516 3.33280 3.33551 3.36583 3.36982 Alpha virt. eigenvalues -- 3.39720 3.40886 3.42597 3.43996 3.45408 Alpha virt. eigenvalues -- 3.47415 3.47943 3.51784 3.54711 3.55796 Alpha virt. eigenvalues -- 3.57494 3.58253 3.61024 3.61197 3.61699 Alpha virt. eigenvalues -- 3.65057 3.66764 3.67886 3.70574 3.70970 Alpha virt. eigenvalues -- 3.75501 3.78823 3.87964 3.92169 3.93224 Alpha virt. eigenvalues -- 3.94200 3.96907 3.98382 4.01049 4.03638 Alpha virt. eigenvalues -- 4.09364 4.14517 4.17952 4.19518 4.23677 Alpha virt. eigenvalues -- 4.37882 4.45342 4.65195 4.73842 4.81517 Alpha virt. eigenvalues -- 4.97294 5.02904 5.03874 5.22171 5.23488 Alpha virt. eigenvalues -- 5.43866 5.59887 5.82378 5.98993 6.03237 Alpha virt. eigenvalues -- 6.19193 6.24944 6.26325 6.43335 6.44560 Alpha virt. eigenvalues -- 6.78904 6.82123 6.86210 6.89724 6.96918 Alpha virt. eigenvalues -- 7.00461 7.00547 7.01335 7.01766 7.06232 Alpha virt. eigenvalues -- 7.21706 7.24609 7.28677 7.34084 7.42394 Alpha virt. eigenvalues -- 7.50311 7.56900 7.71301 7.91561 23.66719 Alpha virt. eigenvalues -- 23.94726 23.97064 24.02091 24.05819 24.12283 Alpha virt. eigenvalues -- 24.16211 24.18285 48.13346 49.97271 49.99566 Alpha virt. eigenvalues -- 50.04372 289.77607 289.91713 290.139551020.97930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832265 0.229931 -0.014479 -0.183462 -0.052918 0.022909 2 O 0.229931 8.581677 0.355130 0.103391 0.008380 0.072969 3 C -0.014479 0.355130 13.416354 0.070426 -1.059478 -3.010525 4 C -0.183462 0.103391 0.070426 11.658322 -1.571031 -2.692824 5 C -0.052918 0.008380 -1.059478 -1.571031 9.221880 0.585352 6 C 0.022909 0.072969 -3.010525 -2.692824 0.585352 13.597002 7 C 0.041572 0.012153 1.873002 0.673825 -0.706141 -3.831575 8 C 0.030284 -0.675979 -5.274982 -2.640787 0.215850 1.573668 9 O 0.002229 -0.009361 0.392628 0.063482 -0.057365 -0.100313 10 H 0.000878 0.034191 -0.191746 -0.021971 0.002279 0.008345 11 Br -0.002066 -0.000598 -0.052346 0.045973 0.084619 0.099856 12 H 0.000112 0.000024 0.015900 0.073161 -0.020678 0.409623 13 C -0.014843 -0.012981 -0.790157 0.137952 -0.984831 0.517333 14 O -0.000228 -0.000018 0.046602 -0.012193 0.103561 -0.269748 15 H 0.001654 -0.000241 0.136245 0.221233 -0.241923 -0.139446 16 H 0.000020 -0.010231 -0.055157 0.491037 -0.028363 -0.018324 17 H 0.401934 -0.046124 0.014480 -0.007375 -0.001377 -0.000530 18 H 0.415423 -0.039947 -0.023270 0.000731 0.010769 0.000591 19 H 0.415423 -0.039947 -0.023270 0.000731 0.010769 0.000591 7 8 9 10 11 12 1 C 0.041572 0.030284 0.002229 0.000878 -0.002066 0.000112 2 O 0.012153 -0.675979 -0.009361 0.034191 -0.000598 0.000024 3 C 1.873002 -5.274982 0.392628 -0.191746 -0.052346 0.015900 4 C 0.673825 -2.640787 0.063482 -0.021971 0.045973 0.073161 5 C -0.706141 0.215850 -0.057365 0.002279 0.084619 -0.020678 6 C -3.831575 1.573668 -0.100313 0.008345 0.099856 0.409623 7 C 11.281219 -3.919499 -0.096096 0.062192 -0.138755 -0.082860 8 C -3.919499 16.249068 -0.093352 0.122340 0.106806 -0.049899 9 O -0.096096 -0.093352 8.114284 0.257895 -0.036627 0.000366 10 H 0.062192 0.122340 0.257895 0.395993 0.001423 0.000008 11 Br -0.138755 0.106806 -0.036627 0.001423 34.917387 -0.005141 12 H -0.082860 -0.049899 0.000366 0.000008 -0.005141 0.508415 13 C -0.334771 0.643230 -0.008260 0.000860 -0.023320 -0.009121 14 O 0.096252 -0.025763 -0.000041 0.000001 0.001665 0.007922 15 H 0.016896 -0.018922 -0.000002 0.000000 0.000519 0.000490 16 H 0.004912 -0.054312 0.000020 -0.000119 -0.000121 -0.000263 17 H 0.001866 0.007424 0.000072 0.000187 -0.000006 0.000000 18 H -0.000130 0.007050 0.000093 0.000008 0.000066 0.000001 19 H -0.000130 0.007050 0.000093 0.000008 0.000066 0.000001 13 14 15 16 17 18 1 C -0.014843 -0.000228 0.001654 0.000020 0.401934 0.415423 2 O -0.012981 -0.000018 -0.000241 -0.010231 -0.046124 -0.039947 3 C -0.790157 0.046602 0.136245 -0.055157 0.014480 -0.023270 4 C 0.137952 -0.012193 0.221233 0.491037 -0.007375 0.000731 5 C -0.984831 0.103561 -0.241923 -0.028363 -0.001377 0.010769 6 C 0.517333 -0.269748 -0.139446 -0.018324 -0.000530 0.000591 7 C -0.334771 0.096252 0.016896 0.004912 0.001866 -0.000130 8 C 0.643230 -0.025763 -0.018922 -0.054312 0.007424 0.007050 9 O -0.008260 -0.000041 -0.000002 0.000020 0.000072 0.000093 10 H 0.000860 0.000001 0.000000 -0.000119 0.000187 0.000008 11 Br -0.023320 0.001665 0.000519 -0.000121 -0.000006 0.000066 12 H -0.009121 0.007922 0.000490 -0.000263 0.000000 0.000001 13 C 5.968456 0.383644 0.347491 -0.001722 -0.000092 0.001474 14 O 0.383644 8.146240 -0.067646 0.000001 0.000000 -0.000005 15 H 0.347491 -0.067646 0.654293 0.010692 0.000002 0.000028 16 H -0.001722 0.000001 0.010692 0.563503 0.000063 -0.000295 17 H -0.000092 0.000000 0.000002 0.000063 0.533137 -0.025010 18 H 0.001474 -0.000005 0.000028 -0.000295 -0.025010 0.554171 19 H 0.001474 -0.000005 0.000028 -0.000295 -0.025010 -0.047081 19 1 C 0.415423 2 O -0.039947 3 C -0.023270 4 C 0.000731 5 C 0.010769 6 C 0.000591 7 C -0.000130 8 C 0.007050 9 O 0.000093 10 H 0.000008 11 Br 0.000066 12 H 0.000001 13 C 0.001474 14 O -0.000005 15 H 0.000028 16 H -0.000295 17 H -0.025010 18 H -0.047081 19 H 0.554171 Mulliken charges: 1 1 C -0.126638 2 O -0.562420 3 C 0.174645 4 C -0.410623 5 C 0.480644 6 C -0.824955 7 C 1.046068 8 C -0.209275 9 O -0.429745 10 H 0.327226 11 Br 0.000599 12 H 0.151942 13 C 0.178186 14 O -0.410242 15 H 0.078612 16 H 0.098956 17 H 0.146359 18 H 0.145331 19 H 0.145331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310382 2 O -0.562420 3 C 0.174645 4 C -0.311667 5 C 0.480644 6 C -0.673013 7 C 1.046068 8 C -0.209275 9 O -0.102518 11 Br 0.000599 13 C 0.256798 14 O -0.410242 Electronic spatial extent (au): = 3204.7325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6684 Y= -4.9401 Z= 0.0000 Tot= 6.1532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.1007 YY= -66.1437 ZZ= -83.5961 XY= -6.3232 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4872 YY= 15.4698 ZZ= -1.9826 XY= -6.3232 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.0245 YYY= 14.1634 ZZZ= 0.0000 XYY= 16.6591 XXY= 13.2519 XXZ= 0.0000 XZZ= 6.4633 YZZ= 23.1553 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1952.9515 YYYY= -1784.1467 ZZZZ= -98.2002 XXXY= -104.6115 XXXZ= 0.0000 YYYX= -64.3662 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -558.1462 XXZZ= -289.6158 YYZZ= -365.8646 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.5965 N-N= 9.497948814016D+02 E-N=-9.302814359852D+03 KE= 3.104126815087D+03 Symmetry A' KE= 2.706100989464D+03 Symmetry A" KE= 3.980258256226D+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 -0.003289554 0.000000000 0.001191032 2 8 0.002265601 0.000000000 -0.004477089 3 6 0.003749377 0.000000000 0.000044687 4 6 -0.003778837 0.000000000 0.004314683 5 6 0.002918017 0.000000000 -0.001956923 6 6 -0.003579222 0.000000000 0.001323208 7 6 0.003371904 0.000000000 -0.008889990 8 6 0.000667386 0.000000000 0.002978919 9 8 0.001415833 0.000000000 -0.005976412 10 1 0.000389103 0.000000000 0.002890948 11 35 0.000047297 0.000000000 0.007111500 12 1 -0.001945822 0.000000000 -0.001553381 13 6 0.009356347 0.000000000 0.008348685 14 8 -0.011273888 0.000000000 -0.006906640 15 1 0.000360548 0.000000000 0.000372421 16 1 -0.000107278 0.000000000 0.002455913 17 1 0.000025705 0.000000000 -0.000584367 18 1 -0.000296257 0.000058912 -0.000343597 19 1 -0.000296257 -0.000058912 -0.000343597 ------------------------------------------------------------------- Cartesian Forces: Max 0.011273888 RMS 0.003385009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013188256 RMS 0.002366574 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01067 0.01067 0.01323 0.01797 0.02051 Eigenvalues --- 0.02100 0.02120 0.02127 0.02141 0.02157 Eigenvalues --- 0.02178 0.02192 0.02197 0.02312 0.10147 Eigenvalues --- 0.10676 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18887 0.22000 Eigenvalues --- 0.23486 0.23496 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.32568 0.34516 Eigenvalues --- 0.34516 0.34885 0.35166 0.35401 0.35433 Eigenvalues --- 0.41294 0.41581 0.42491 0.45293 0.45803 Eigenvalues --- 0.46683 0.47420 0.51535 0.52957 0.54367 Eigenvalues --- 0.95799 RFO step: Lambda=-1.25306972D-03 EMin= 1.06677018D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02809638 RMS(Int)= 0.00029243 Iteration 2 RMS(Cart)= 0.00045020 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000244 ClnCor: largest displacement from symmetrization is 7.91D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69832 0.00008 0.00000 0.00020 0.00020 2.69852 R2 2.05407 0.00013 0.00000 0.00038 0.00038 2.05445 R3 2.06467 0.00004 0.00000 0.00010 0.00010 2.06478 R4 2.06467 0.00004 0.00000 0.00010 0.00010 2.06478 R5 2.58347 0.00345 0.00000 0.00668 0.00668 2.59015 R6 2.62507 -0.00525 0.00000 -0.01104 -0.01104 2.61403 R7 2.66175 -0.00010 0.00000 -0.00008 -0.00008 2.66167 R8 2.65022 -0.00097 0.00000 -0.00229 -0.00229 2.64793 R9 2.05028 -0.00246 0.00000 -0.00692 -0.00692 2.04337 R10 2.63596 -0.00204 0.00000 -0.00453 -0.00452 2.63143 R11 2.79161 -0.00222 0.00000 -0.00635 -0.00635 2.78527 R12 2.62622 -0.00484 0.00000 -0.01019 -0.01019 2.61603 R13 2.04977 -0.00247 0.00000 -0.00696 -0.00696 2.04281 R14 2.63755 -0.00085 0.00000 -0.00168 -0.00169 2.63587 R15 3.56642 0.00709 0.00000 0.03731 0.03731 3.60374 R16 2.55699 -0.00300 0.00000 -0.00551 -0.00551 2.55147 R17 1.83694 -0.00235 0.00000 -0.00443 -0.00443 1.83250 R18 2.30370 -0.01319 0.00000 -0.01375 -0.01375 2.28995 R19 2.09816 -0.00039 0.00000 -0.00120 -0.00120 2.09696 A1 1.84686 0.00058 0.00000 0.00322 0.00321 1.85008 A2 1.93141 0.00038 0.00000 0.00259 0.00259 1.93400 A3 1.93141 0.00038 0.00000 0.00259 0.00259 1.93400 A4 1.91654 -0.00060 0.00000 -0.00412 -0.00412 1.91242 A5 1.91654 -0.00060 0.00000 -0.00412 -0.00412 1.91242 A6 1.91988 -0.00015 0.00000 -0.00020 -0.00021 1.91967 A7 2.03267 0.01030 0.00000 0.04099 0.04099 2.07366 A8 2.20224 0.00167 0.00000 0.00664 0.00664 2.20888 A9 1.97634 0.00009 0.00000 0.00036 0.00036 1.97671 A10 2.10460 -0.00176 0.00000 -0.00700 -0.00700 2.09760 A11 2.07802 0.00195 0.00000 0.00817 0.00818 2.08620 A12 2.11895 -0.00090 0.00000 -0.00366 -0.00366 2.11528 A13 2.08622 -0.00104 0.00000 -0.00451 -0.00452 2.08170 A14 2.10991 -0.00125 0.00000 -0.00577 -0.00576 2.10415 A15 2.07250 0.00116 0.00000 0.00501 0.00500 2.07751 A16 2.10077 0.00009 0.00000 0.00076 0.00076 2.10153 A17 2.08623 0.00092 0.00000 0.00359 0.00359 2.08982 A18 2.08486 -0.00074 0.00000 -0.00357 -0.00357 2.08129 A19 2.11210 -0.00017 0.00000 -0.00002 -0.00002 2.11208 A20 2.10426 -0.00050 0.00000 -0.00190 -0.00191 2.10235 A21 2.10286 -0.00064 0.00000 -0.00258 -0.00258 2.10028 A22 2.07607 0.00114 0.00000 0.00449 0.00449 2.08056 A23 2.08335 0.00065 0.00000 0.00291 0.00290 2.08626 A24 2.09599 -0.00122 0.00000 -0.00503 -0.00502 2.09097 A25 2.10384 0.00057 0.00000 0.00212 0.00212 2.10596 A26 1.86722 0.00316 0.00000 0.01961 0.01961 1.88683 A27 2.17892 0.00118 0.00000 0.00533 0.00533 2.18425 A28 2.00136 -0.00023 0.00000 -0.00045 -0.00045 2.00092 A29 2.10290 -0.00095 0.00000 -0.00488 -0.00488 2.09801 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06640 -0.00017 0.00000 -0.00165 -0.00165 -1.06805 D3 1.06640 0.00017 0.00000 0.00165 0.00165 1.06805 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013188 0.000450 NO RMS Force 0.002367 0.000300 NO Maximum Displacement 0.101617 0.001800 NO RMS Displacement 0.027993 0.001200 NO Predicted change in Energy=-6.294210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036976 0.000000 -0.012939 2 8 0 0.016441 0.000000 1.414057 3 6 0 1.241283 0.000000 2.029236 4 6 0 2.476281 0.000000 1.406139 5 6 0 3.642074 0.000000 2.183541 6 6 0 3.565844 0.000000 3.573947 7 6 0 2.328023 0.000000 4.193792 8 6 0 1.157478 0.000000 3.435235 9 8 0 -0.051972 0.000000 4.035419 10 1 0 -0.731661 0.000000 3.343770 11 35 0 2.203708 0.000000 6.096750 12 1 0 4.478699 0.000000 4.152980 13 6 0 4.952153 0.000000 1.508209 14 8 0 6.026232 0.000000 2.069267 15 1 0 4.901303 0.000000 0.399710 16 1 0 2.559696 0.000000 0.328058 17 1 0 -1.092498 0.000000 -0.273332 18 1 0 0.440286 0.894973 -0.419256 19 1 0 0.440286 -0.894973 -0.419256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427995 0.000000 3 C 2.409237 1.370650 0.000000 4 C 2.886215 2.459852 1.383283 0.000000 5 C 4.284849 3.706389 2.405745 1.401224 0.000000 6 C 5.083902 4.154923 2.791006 2.426220 1.392495 7 C 4.825951 3.615292 2.422045 2.791593 2.401633 8 C 3.649195 2.321018 1.408494 2.420015 2.782078 9 O 4.048386 2.622255 2.386897 3.647627 4.132243 10 H 3.427840 2.069650 2.370761 3.747707 4.525008 11 Br 6.507608 5.168341 4.179824 4.698524 4.169185 12 H 6.143793 5.235785 3.871840 3.399237 2.139774 13 C 5.215870 4.936610 3.747270 2.477976 1.473900 14 O 6.410777 6.045402 4.785117 3.611356 2.386895 15 H 4.955489 4.989065 4.006383 2.625572 2.183508 16 H 2.618966 2.765418 2.152260 1.081303 2.148106 17 H 1.087167 2.019165 3.278468 3.944211 5.334079 18 H 1.092634 2.083664 2.727213 2.877207 4.222201 19 H 1.092634 2.083664 2.727213 2.877207 4.222201 6 7 8 9 10 6 C 0.000000 7 C 1.384344 0.000000 8 C 2.412357 1.394841 0.000000 9 O 3.647129 2.385258 1.350182 0.000000 10 H 4.303665 3.175563 1.891352 0.969719 0.000000 11 Br 2.867045 1.907014 2.859766 3.055680 4.024337 12 H 1.081010 2.151063 3.397891 4.532196 5.272824 13 C 2.487796 3.754786 4.255936 5.606074 5.972858 14 O 2.884020 4.265016 5.056741 6.388296 6.877025 15 H 3.443724 4.584411 4.819817 6.144373 6.355924 16 H 3.398254 3.872670 3.408924 4.534903 4.464029 17 H 6.041664 5.626291 4.337725 4.432610 3.635056 18 H 5.149346 5.064064 4.021498 4.570277 4.041634 19 H 5.149346 5.064064 4.021498 4.570277 4.041634 11 12 13 14 15 11 Br 0.000000 12 H 2.992294 0.000000 13 C 5.348706 2.686814 0.000000 14 O 5.552685 2.595519 1.211788 0.000000 15 H 6.303434 3.776986 1.109665 2.013178 0.000000 16 H 5.779666 4.279322 2.667697 3.879263 2.342703 17 H 7.172372 7.115509 6.301722 7.494270 6.031470 18 H 6.809477 6.165639 4.987289 6.180333 4.623025 19 H 6.809477 6.165639 4.987289 6.180333 4.623025 16 17 18 19 16 H 0.000000 17 H 3.701377 0.000000 18 H 2.418957 1.780926 0.000000 19 H 2.418957 1.780926 1.789945 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.701950 -3.739055 0.000000 2 8 0 1.864847 -2.320381 0.000000 3 6 0 0.747067 -1.527128 0.000000 4 6 0 -0.567926 -1.956388 0.000000 5 6 0 -1.602815 -1.011702 0.000000 6 6 0 -1.317292 0.351206 0.000000 7 6 0 0.000000 0.776824 0.000000 8 6 0 1.042434 -0.149952 0.000000 9 8 0 2.328709 0.260521 0.000000 10 1 0 2.896041 -0.525920 0.000000 11 35 0 0.410530 2.639127 0.000000 12 1 0 -2.132134 1.061569 0.000000 13 6 0 -2.999922 -1.481247 0.000000 14 8 0 -3.976852 -0.764282 0.000000 15 1 0 -3.117212 -2.584695 0.000000 16 1 0 -0.813341 -3.009473 0.000000 17 1 0 2.705985 -4.156004 0.000000 18 1 0 1.168755 -4.068563 0.894973 19 1 0 1.168755 -4.068563 -0.894973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7716496 0.5029300 0.3050749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 947.7035369062 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.59D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/152149/Gau-11410.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002605 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.02546339 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001316125 0.000000000 0.001948523 2 8 0.000404631 0.000000000 -0.000574375 3 6 0.000347082 0.000000000 -0.001794862 4 6 -0.001635582 0.000000000 0.001117070 5 6 0.000615825 0.000000000 -0.001327429 6 6 -0.001015348 0.000000000 0.001665620 7 6 0.000359765 0.000000000 -0.001826806 8 6 -0.002748965 0.000000000 0.002277710 9 8 0.001057482 0.000000000 -0.000559437 10 1 0.000786408 0.000000000 0.000184884 11 35 -0.000020460 0.000000000 -0.000466461 12 1 0.000262601 0.000000000 -0.000000955 13 6 0.002395637 0.000000000 0.001710805 14 8 -0.001802681 0.000000000 -0.000895758 15 1 -0.000376665 0.000000000 -0.000609969 16 1 -0.000288697 0.000000000 -0.000913054 17 1 -0.000034633 0.000000000 0.000323028 18 1 0.000188738 0.000087374 -0.000129267 19 1 0.000188738 -0.000087374 -0.000129267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748965 RMS 0.000956884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003666980 RMS 0.000766458 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.30D-04 DEPred=-6.29D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 5.0454D-01 2.0337D-01 Trust test= 8.41D-01 RLast= 6.78D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01067 0.01067 0.01323 0.01795 0.02051 Eigenvalues --- 0.02100 0.02120 0.02127 0.02142 0.02158 Eigenvalues --- 0.02178 0.02192 0.02197 0.02312 0.10109 Eigenvalues --- 0.10652 0.15834 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16242 0.18284 0.21903 Eigenvalues --- 0.23053 0.23482 0.24563 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30867 0.32767 0.34508 Eigenvalues --- 0.34516 0.34852 0.35166 0.35379 0.36031 Eigenvalues --- 0.41449 0.42041 0.42479 0.45159 0.45580 Eigenvalues --- 0.46165 0.46718 0.52679 0.53457 0.54752 Eigenvalues --- 0.91231 RFO step: Lambda=-9.75070572D-05 EMin= 1.06677018D-02 Quartic linear search produced a step of -0.12579. Iteration 1 RMS(Cart)= 0.01109795 RMS(Int)= 0.00003093 Iteration 2 RMS(Cart)= 0.00005307 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.63D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69852 -0.00207 -0.00003 -0.00435 -0.00437 2.69415 R2 2.05445 -0.00004 -0.00005 -0.00003 -0.00008 2.05437 R3 2.06478 0.00020 -0.00001 0.00053 0.00052 2.06530 R4 2.06478 0.00020 -0.00001 0.00053 0.00052 2.06530 R5 2.59015 -0.00249 -0.00084 -0.00288 -0.00372 2.58644 R6 2.61403 -0.00136 0.00139 -0.00476 -0.00337 2.61066 R7 2.66167 0.00051 0.00001 0.00092 0.00093 2.66259 R8 2.64793 0.00012 0.00029 -0.00019 0.00010 2.64803 R9 2.04337 0.00089 0.00087 0.00081 0.00168 2.04505 R10 2.63143 0.00084 0.00057 0.00074 0.00131 2.63274 R11 2.78527 0.00010 0.00080 -0.00102 -0.00022 2.78504 R12 2.61603 -0.00062 0.00128 -0.00316 -0.00188 2.61415 R13 2.04281 0.00022 0.00088 -0.00085 0.00003 2.04284 R14 2.63587 -0.00073 0.00021 -0.00175 -0.00153 2.63433 R15 3.60374 -0.00046 -0.00469 0.00519 0.00049 3.60423 R16 2.55147 -0.00182 0.00069 -0.00403 -0.00334 2.54813 R17 1.83250 -0.00068 0.00056 -0.00202 -0.00146 1.83104 R18 2.28995 -0.00201 0.00173 -0.00462 -0.00289 2.28706 R19 2.09696 0.00063 0.00015 0.00144 0.00159 2.09856 A1 1.85008 -0.00048 -0.00040 -0.00201 -0.00242 1.84766 A2 1.93400 0.00012 -0.00033 0.00118 0.00085 1.93485 A3 1.93400 0.00012 -0.00033 0.00118 0.00085 1.93485 A4 1.91242 0.00018 0.00052 0.00018 0.00069 1.91311 A5 1.91242 0.00018 0.00052 0.00018 0.00069 1.91311 A6 1.91967 -0.00013 0.00003 -0.00073 -0.00070 1.91897 A7 2.07366 -0.00367 -0.00516 -0.00469 -0.00984 2.06382 A8 2.20888 -0.00183 -0.00083 -0.00498 -0.00582 2.20306 A9 1.97671 0.00091 -0.00005 0.00334 0.00330 1.98001 A10 2.09760 0.00093 0.00088 0.00164 0.00252 2.10012 A11 2.08620 0.00020 -0.00103 0.00239 0.00136 2.08756 A12 2.11528 -0.00047 0.00046 -0.00311 -0.00265 2.11263 A13 2.08170 0.00026 0.00057 0.00072 0.00129 2.08299 A14 2.10415 -0.00079 0.00073 -0.00372 -0.00299 2.10116 A15 2.07751 0.00047 -0.00063 0.00254 0.00191 2.07941 A16 2.10153 0.00032 -0.00010 0.00118 0.00108 2.10261 A17 2.08982 -0.00007 -0.00045 0.00064 0.00019 2.09000 A18 2.08129 -0.00011 0.00045 -0.00145 -0.00100 2.08029 A19 2.11208 0.00018 0.00000 0.00082 0.00082 2.11289 A20 2.10235 0.00100 0.00024 0.00313 0.00337 2.10572 A21 2.10028 -0.00041 0.00032 -0.00194 -0.00162 2.09866 A22 2.08056 -0.00059 -0.00056 -0.00118 -0.00175 2.07881 A23 2.08626 -0.00128 -0.00037 -0.00408 -0.00445 2.08181 A24 2.09097 0.00086 0.00063 0.00211 0.00274 2.09371 A25 2.10596 0.00042 -0.00027 0.00197 0.00171 2.10767 A26 1.88683 -0.00079 -0.00247 -0.00049 -0.00296 1.88388 A27 2.18425 0.00018 -0.00067 0.00177 0.00110 2.18536 A28 2.00092 -0.00046 0.00006 -0.00245 -0.00239 1.99853 A29 2.09801 0.00027 0.00061 0.00067 0.00129 2.09930 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06805 0.00000 0.00021 -0.00035 -0.00014 -1.06819 D3 1.06805 0.00000 -0.00021 0.00035 0.00014 1.06819 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003667 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.040801 0.001800 NO RMS Displacement 0.011099 0.001200 NO Predicted change in Energy=-5.940241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020415 0.000000 -0.010183 2 8 0 0.014473 0.000000 1.415071 3 6 0 1.235648 0.000000 2.033152 4 6 0 2.467359 0.000000 1.407505 5 6 0 3.636360 0.000000 2.180168 6 6 0 3.561608 0.000000 3.571349 7 6 0 2.325469 0.000000 4.192326 8 6 0 1.152095 0.000000 3.439656 9 8 0 -0.054005 0.000000 4.042605 10 1 0 -0.733141 0.000000 3.351498 11 35 0 2.206653 0.000000 6.095896 12 1 0 4.475687 0.000000 4.148477 13 6 0 4.944862 0.000000 1.502045 14 8 0 6.019415 0.000000 2.058876 15 1 0 4.888909 0.000000 0.392948 16 1 0 2.545047 0.000000 0.328106 17 1 0 -1.073098 0.000000 -0.281658 18 1 0 0.461877 0.894978 -0.411255 19 1 0 0.461877 -0.894978 -0.411255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425681 0.000000 3 C 2.398524 1.368683 0.000000 4 C 2.863365 2.452897 1.381501 0.000000 5 C 4.262587 3.701816 2.405209 1.401276 0.000000 6 C 5.065399 4.151109 2.788573 2.424790 1.393188 7 C 4.812927 3.613011 2.418624 2.788434 2.401503 8 C 3.643649 2.322311 1.408984 2.420653 2.785298 9 O 4.052928 2.628426 2.387699 3.647057 4.133698 10 H 3.436405 2.075735 2.369423 3.744637 4.523776 11 Br 6.499542 5.168731 4.177169 4.695634 4.168572 12 H 6.124491 5.232011 3.869425 3.397986 2.139791 13 C 5.190454 4.931156 3.747045 2.479307 1.473781 14 O 6.384399 6.039355 4.783836 3.611286 2.386139 15 H 4.925848 4.980447 4.004570 2.625497 2.182438 16 H 2.587670 2.754141 2.149816 1.082191 2.149675 17 H 1.087125 2.015366 3.269351 3.922767 5.314093 18 H 1.092908 2.082455 2.715665 2.851461 4.194497 19 H 1.092908 2.082455 2.715665 2.851461 4.194497 6 7 8 9 10 6 C 0.000000 7 C 1.383349 0.000000 8 C 2.413110 1.394030 0.000000 9 O 3.646195 2.384179 1.348415 0.000000 10 H 4.300373 3.172079 1.887296 0.968945 0.000000 11 Br 2.865177 1.907275 2.857919 3.053945 4.021705 12 H 1.081025 2.150665 3.398337 4.530929 5.269446 13 C 2.489059 3.754842 4.259040 5.607416 5.971615 14 O 2.885895 4.265776 5.059383 6.389178 6.875164 15 H 3.444411 4.583285 4.821433 6.144298 6.352988 16 H 3.398828 3.870454 3.409115 4.533495 4.459530 17 H 6.027120 5.618434 4.335858 4.442725 3.649026 18 H 5.125472 5.046477 4.013341 4.572088 4.048130 19 H 5.125472 5.046477 4.013341 4.572088 4.048130 11 12 13 14 15 11 Br 0.000000 12 H 2.990144 0.000000 13 C 5.348015 2.687699 0.000000 14 O 5.552899 2.597985 1.210258 0.000000 15 H 6.302232 3.778194 1.110507 2.013296 0.000000 16 H 5.777709 4.280492 2.671563 3.881598 2.344759 17 H 7.171469 7.100360 6.276738 7.468724 6.000052 18 H 6.796194 6.140262 4.955690 6.147257 4.587629 19 H 6.796194 6.140262 4.955690 6.147257 4.587629 16 17 18 19 16 H 0.000000 17 H 3.669166 0.000000 18 H 2.384793 1.781552 0.000000 19 H 2.384793 1.781552 1.789955 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692852 -3.729840 0.000000 2 8 0 1.870927 -2.315324 0.000000 3 6 0 0.755596 -1.522021 0.000000 4 6 0 -0.555651 -1.956964 0.000000 5 6 0 -1.596337 -1.018589 0.000000 6 6 0 -1.314930 0.345882 0.000000 7 6 0 0.000000 0.775547 0.000000 8 6 0 1.047991 -0.143710 0.000000 9 8 0 2.330528 0.272608 0.000000 10 1 0 2.898992 -0.512061 0.000000 11 35 0 0.401400 2.640104 0.000000 12 1 0 -2.132708 1.052887 0.000000 13 6 0 -2.991344 -1.493968 0.000000 14 8 0 -3.970827 -0.783098 0.000000 15 1 0 -3.101435 -2.599005 0.000000 16 1 0 -0.793460 -3.012703 0.000000 17 1 0 2.693271 -4.155283 0.000000 18 1 0 1.156136 -4.054494 0.894978 19 1 0 1.156136 -4.054494 -0.894978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7744716 0.5028860 0.3054987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 948.2989150035 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.59D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/152149/Gau-11410.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001542 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.02552424 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162654 0.000000000 0.000661089 2 8 0.000036948 0.000000000 -0.000126020 3 6 -0.000019944 0.000000000 -0.000258210 4 6 0.000209686 0.000000000 0.000072539 5 6 0.000106812 0.000000000 -0.000391441 6 6 -0.000046420 0.000000000 0.000468774 7 6 0.000099939 0.000000000 -0.000423171 8 6 -0.000889673 0.000000000 0.000946478 9 8 0.000414799 0.000000000 -0.000276946 10 1 -0.000192436 0.000000000 -0.000047345 11 35 -0.000019458 0.000000000 -0.000255289 12 1 0.000190597 0.000000000 0.000100571 13 6 0.000339823 0.000000000 0.000156542 14 8 0.000097814 0.000000000 0.000139930 15 1 -0.000206550 0.000000000 -0.000302160 16 1 0.000010775 0.000000000 -0.000116901 17 1 -0.000009345 0.000000000 -0.000151442 18 1 0.000019643 0.000000982 -0.000098499 19 1 0.000019643 -0.000000982 -0.000098499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946478 RMS 0.000252012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469048 RMS 0.000162268 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.08D-05 DEPred=-5.94D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4334D-02 Trust test= 1.02D+00 RLast= 1.81D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01067 0.01067 0.01323 0.01793 0.02051 Eigenvalues --- 0.02100 0.02120 0.02127 0.02141 0.02157 Eigenvalues --- 0.02178 0.02192 0.02197 0.02312 0.10110 Eigenvalues --- 0.10662 0.15262 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16361 0.18711 0.21370 Eigenvalues --- 0.22267 0.23520 0.24094 0.25000 0.25000 Eigenvalues --- 0.25000 0.25263 0.32124 0.32457 0.34509 Eigenvalues --- 0.34516 0.34947 0.35167 0.35502 0.35842 Eigenvalues --- 0.40838 0.41615 0.42604 0.45254 0.45752 Eigenvalues --- 0.46639 0.48097 0.52705 0.53143 0.54834 Eigenvalues --- 0.92288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.05002914D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01212 -0.01212 Iteration 1 RMS(Cart)= 0.00124805 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.70D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69415 -0.00031 -0.00005 -0.00100 -0.00105 2.69309 R2 2.05437 0.00005 0.00000 0.00013 0.00013 2.05450 R3 2.06530 0.00005 0.00001 0.00016 0.00017 2.06547 R4 2.06530 0.00005 0.00001 0.00016 0.00017 2.06547 R5 2.58644 0.00000 -0.00005 -0.00016 -0.00021 2.58623 R6 2.61066 0.00047 -0.00004 0.00074 0.00070 2.61136 R7 2.66259 0.00018 0.00001 0.00046 0.00047 2.66307 R8 2.64803 0.00019 0.00000 0.00044 0.00044 2.64847 R9 2.04505 0.00012 0.00002 0.00038 0.00040 2.04545 R10 2.63274 0.00035 0.00002 0.00082 0.00083 2.63358 R11 2.78504 0.00021 0.00000 0.00054 0.00054 2.78558 R12 2.61415 0.00010 -0.00002 0.00002 -0.00001 2.61414 R13 2.04284 0.00021 0.00000 0.00056 0.00056 2.04340 R14 2.63433 0.00001 -0.00002 -0.00011 -0.00013 2.63421 R15 3.60423 -0.00025 0.00001 -0.00105 -0.00105 3.60318 R16 2.54813 -0.00034 -0.00004 -0.00087 -0.00091 2.54723 R17 1.83104 0.00017 -0.00002 0.00021 0.00019 1.83123 R18 2.28706 0.00015 -0.00004 -0.00011 -0.00014 2.28691 R19 2.09856 0.00031 0.00002 0.00105 0.00107 2.09962 A1 1.84766 0.00019 -0.00003 0.00118 0.00115 1.84881 A2 1.93485 0.00007 0.00001 0.00047 0.00048 1.93533 A3 1.93485 0.00007 0.00001 0.00047 0.00048 1.93533 A4 1.91311 -0.00010 0.00001 -0.00057 -0.00056 1.91255 A5 1.91311 -0.00010 0.00001 -0.00057 -0.00056 1.91255 A6 1.91897 -0.00012 -0.00001 -0.00093 -0.00093 1.91803 A7 2.06382 0.00023 -0.00012 0.00066 0.00054 2.06435 A8 2.20306 0.00033 -0.00007 0.00104 0.00097 2.20403 A9 1.98001 -0.00044 0.00004 -0.00158 -0.00154 1.97847 A10 2.10012 0.00011 0.00003 0.00054 0.00057 2.10069 A11 2.08756 0.00009 0.00002 0.00064 0.00066 2.08822 A12 2.11263 -0.00004 -0.00003 -0.00042 -0.00045 2.11219 A13 2.08299 -0.00005 0.00002 -0.00023 -0.00021 2.08277 A14 2.10116 -0.00020 -0.00004 -0.00098 -0.00101 2.10015 A15 2.07941 0.00014 0.00002 0.00066 0.00068 2.08010 A16 2.10261 0.00007 0.00001 0.00032 0.00033 2.10294 A17 2.09000 -0.00009 0.00000 -0.00039 -0.00038 2.08962 A18 2.08029 0.00003 -0.00001 0.00002 0.00001 2.08030 A19 2.11289 0.00006 0.00001 0.00036 0.00037 2.11327 A20 2.10572 0.00046 0.00004 0.00195 0.00199 2.10771 A21 2.09866 -0.00016 -0.00002 -0.00074 -0.00076 2.09790 A22 2.07881 -0.00029 -0.00002 -0.00121 -0.00123 2.07757 A23 2.08181 -0.00037 -0.00005 -0.00177 -0.00183 2.07998 A24 2.09371 0.00003 0.00003 0.00029 0.00032 2.09404 A25 2.10767 0.00033 0.00002 0.00148 0.00150 2.10917 A26 1.88388 0.00019 -0.00004 0.00117 0.00114 1.88501 A27 2.18536 0.00001 0.00001 0.00016 0.00017 2.18553 A28 1.99853 -0.00021 -0.00003 -0.00143 -0.00146 1.99707 A29 2.09930 0.00019 0.00002 0.00127 0.00129 2.10059 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06819 0.00003 0.00000 0.00027 0.00026 -1.06792 D3 1.06819 -0.00003 0.00000 -0.00027 -0.00026 1.06792 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.003836 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-3.933620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021743 0.000000 -0.009033 2 8 0 0.014734 0.000000 1.415623 3 6 0 1.236173 0.000000 2.032938 4 6 0 2.468452 0.000000 1.407596 5 6 0 3.637863 0.000000 2.180063 6 6 0 3.562067 0.000000 3.571630 7 6 0 2.325236 0.000000 4.191222 8 6 0 1.151264 0.000000 3.439612 9 8 0 -0.054784 0.000000 4.041587 10 1 0 -0.734341 0.000000 3.350754 11 35 0 2.205767 0.000000 6.094196 12 1 0 4.475967 0.000000 4.149597 13 6 0 4.946892 0.000000 1.502338 14 8 0 6.021248 0.000000 2.059385 15 1 0 4.889740 0.000000 0.392737 16 1 0 2.546086 0.000000 0.327981 17 1 0 -1.074485 0.000000 -0.280556 18 1 0 0.460272 0.894758 -0.411171 19 1 0 0.460272 -0.894758 -0.411171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425123 0.000000 3 C 2.398333 1.368573 0.000000 4 C 2.864945 2.453731 1.381870 0.000000 5 C 4.264371 3.702896 2.406192 1.401509 0.000000 6 C 5.066048 4.151137 2.788791 2.424672 1.393629 7 C 4.811492 3.611423 2.417488 2.787308 2.401614 8 C 3.642678 2.321257 1.409235 2.421585 2.787407 9 O 4.050755 2.626884 2.387727 3.647551 4.135325 10 H 3.434526 2.075053 2.370562 3.746164 4.526222 11 Br 6.497015 5.166205 4.175395 4.693956 4.167893 12 H 6.125651 5.232324 3.869949 3.398336 2.140439 13 C 5.193417 4.932920 3.748462 2.480250 1.474065 14 O 6.387182 6.040914 4.785148 3.612090 2.386438 15 H 4.927888 4.981163 4.004848 2.625371 2.182139 16 H 2.589850 2.755124 2.150058 1.082403 2.149928 17 H 1.087194 2.015792 3.269770 3.924571 5.316096 18 H 1.092999 2.082372 2.715932 2.853295 4.196686 19 H 1.092999 2.082372 2.715932 2.853295 4.196686 6 7 8 9 10 6 C 0.000000 7 C 1.383345 0.000000 8 C 2.414415 1.393962 0.000000 9 O 3.647255 2.384719 1.347934 0.000000 10 H 4.302081 3.172916 1.887697 0.969045 0.000000 11 Br 2.864068 1.906720 2.856360 3.053407 4.021282 12 H 1.081323 2.151133 3.399666 4.532038 5.271191 13 C 2.489922 3.755420 4.261435 5.609327 5.974366 14 O 2.886946 4.266759 5.061796 6.391189 6.877908 15 H 3.445008 4.583140 4.822826 6.145114 6.354538 16 H 3.399041 3.869549 3.409953 4.533806 4.460757 17 H 6.028013 5.617375 4.335159 4.440801 3.647206 18 H 5.126834 5.045861 4.013302 4.570879 4.047193 19 H 5.126834 5.045861 4.013302 4.570879 4.047193 11 12 13 14 15 11 Br 0.000000 12 H 2.989192 0.000000 13 C 5.347796 2.688820 0.000000 14 O 5.553161 2.599400 1.210183 0.000000 15 H 6.301614 3.779578 1.111072 2.014455 0.000000 16 H 5.776249 4.281261 2.672637 3.882592 2.344549 17 H 7.169206 7.101674 6.279784 7.471597 6.002108 18 H 6.794641 6.142231 4.959019 6.150504 4.589885 19 H 6.794641 6.142231 4.959019 6.150504 4.589885 16 17 18 19 16 H 0.000000 17 H 3.671355 0.000000 18 H 2.386955 1.781329 0.000000 19 H 2.386955 1.781329 1.789517 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694832 -3.728200 0.000000 2 8 0 1.871071 -2.314016 0.000000 3 6 0 0.755265 -1.521570 0.000000 4 6 0 -0.556444 -1.956290 0.000000 5 6 0 -1.597681 -1.018177 0.000000 6 6 0 -1.315353 0.346555 0.000000 7 6 0 0.000000 0.774910 0.000000 8 6 0 1.048855 -0.143257 0.000000 9 8 0 2.331145 0.272266 0.000000 10 1 0 2.900162 -0.512124 0.000000 11 35 0 0.401724 2.638831 0.000000 12 1 0 -2.132918 1.054261 0.000000 13 6 0 -2.993090 -1.493258 0.000000 14 8 0 -3.972436 -0.782326 0.000000 15 1 0 -3.101934 -2.598986 0.000000 16 1 0 -0.794100 -3.012280 0.000000 17 1 0 2.695355 -4.153575 0.000000 18 1 0 1.158271 -4.054015 0.894758 19 1 0 1.158271 -4.054015 -0.894758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7737776 0.5033274 0.3055531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 948.3546523383 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.60D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/152149/Gau-11410.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.02552830 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052152 0.000000000 0.000198086 2 8 -0.000023847 0.000000000 -0.000190718 3 6 0.000059967 0.000000000 -0.000023679 4 6 0.000086403 0.000000000 -0.000042638 5 6 -0.000096474 0.000000000 -0.000004763 6 6 0.000047772 0.000000000 0.000013111 7 6 0.000042919 0.000000000 -0.000066365 8 6 -0.000260877 0.000000000 0.000204459 9 8 0.000230869 0.000000000 -0.000012409 10 1 -0.000004477 0.000000000 -0.000061129 11 35 -0.000010887 0.000000000 0.000104344 12 1 -0.000020400 0.000000000 0.000021208 13 6 -0.000062653 0.000000000 -0.000088293 14 8 0.000078361 0.000000000 0.000067685 15 1 -0.000013852 0.000000000 -0.000011979 16 1 -0.000013781 0.000000000 -0.000002567 17 1 -0.000001899 0.000000000 -0.000039563 18 1 0.000007505 0.000007754 -0.000032396 19 1 0.000007505 -0.000007754 -0.000032396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260877 RMS 0.000074479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235328 RMS 0.000043518 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.06D-06 DEPred=-3.93D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-03 DXNew= 5.0454D-01 1.7367D-02 Trust test= 1.03D+00 RLast= 5.79D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01067 0.01067 0.01323 0.01793 0.02051 Eigenvalues --- 0.02100 0.02120 0.02127 0.02141 0.02157 Eigenvalues --- 0.02178 0.02192 0.02197 0.02312 0.10080 Eigenvalues --- 0.10653 0.14055 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16084 0.16501 0.18647 0.21983 Eigenvalues --- 0.22426 0.23432 0.23777 0.24972 0.25000 Eigenvalues --- 0.25000 0.26791 0.31624 0.32426 0.34481 Eigenvalues --- 0.34516 0.34865 0.35153 0.35507 0.35842 Eigenvalues --- 0.39955 0.42179 0.42772 0.44809 0.45741 Eigenvalues --- 0.46627 0.48233 0.52546 0.52932 0.54928 Eigenvalues --- 0.92517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.61517779D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03053 -0.02610 -0.00444 Iteration 1 RMS(Cart)= 0.00021509 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.10D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69309 -0.00009 -0.00005 -0.00028 -0.00034 2.69276 R2 2.05450 0.00001 0.00000 0.00004 0.00004 2.05454 R3 2.06547 0.00002 0.00001 0.00007 0.00008 2.06555 R4 2.06547 0.00002 0.00001 0.00007 0.00008 2.06555 R5 2.58623 0.00010 -0.00002 0.00018 0.00016 2.58639 R6 2.61136 0.00002 0.00001 0.00004 0.00004 2.61140 R7 2.66307 0.00015 0.00002 0.00037 0.00039 2.66346 R8 2.64847 -0.00004 0.00001 -0.00010 -0.00008 2.64839 R9 2.04545 0.00000 0.00002 0.00002 0.00004 2.04548 R10 2.63358 0.00005 0.00003 0.00014 0.00017 2.63375 R11 2.78558 0.00002 0.00002 0.00006 0.00008 2.78565 R12 2.61414 0.00001 -0.00001 0.00000 -0.00001 2.61413 R13 2.04340 -0.00001 0.00002 0.00000 0.00001 2.04342 R14 2.63421 0.00003 -0.00001 0.00007 0.00006 2.63427 R15 3.60318 0.00010 -0.00003 0.00057 0.00054 3.60372 R16 2.54723 -0.00024 -0.00004 -0.00050 -0.00054 2.54669 R17 1.83123 0.00005 0.00000 0.00009 0.00009 1.83132 R18 2.28691 0.00010 -0.00002 0.00008 0.00006 2.28698 R19 2.09962 0.00001 0.00004 0.00008 0.00012 2.09974 A1 1.84881 0.00005 0.00002 0.00036 0.00038 1.84920 A2 1.93533 0.00002 0.00002 0.00016 0.00018 1.93551 A3 1.93533 0.00002 0.00002 0.00016 0.00018 1.93551 A4 1.91255 -0.00003 -0.00001 -0.00020 -0.00021 1.91234 A5 1.91255 -0.00003 -0.00001 -0.00020 -0.00021 1.91234 A6 1.91803 -0.00003 -0.00003 -0.00028 -0.00031 1.91773 A7 2.06435 0.00008 -0.00003 0.00033 0.00030 2.06465 A8 2.20403 -0.00004 0.00000 -0.00016 -0.00015 2.20388 A9 1.97847 0.00004 -0.00003 0.00011 0.00008 1.97855 A10 2.10069 0.00000 0.00003 0.00004 0.00007 2.10076 A11 2.08822 -0.00002 0.00003 -0.00007 -0.00004 2.08819 A12 2.11219 0.00000 -0.00003 -0.00007 -0.00010 2.11209 A13 2.08277 0.00002 0.00000 0.00014 0.00014 2.08291 A14 2.10015 0.00005 -0.00004 0.00012 0.00008 2.10022 A15 2.08010 -0.00005 0.00003 -0.00015 -0.00012 2.07998 A16 2.10294 0.00000 0.00001 0.00003 0.00004 2.10299 A17 2.08962 0.00000 -0.00001 -0.00004 -0.00005 2.08957 A18 2.08030 0.00003 0.00000 0.00020 0.00020 2.08049 A19 2.11327 -0.00003 0.00002 -0.00016 -0.00015 2.11312 A20 2.10771 -0.00001 0.00008 0.00005 0.00012 2.10783 A21 2.09790 0.00001 -0.00003 0.00002 -0.00001 2.09789 A22 2.07757 0.00000 -0.00005 -0.00006 -0.00011 2.07746 A23 2.07998 -0.00001 -0.00008 -0.00010 -0.00018 2.07980 A24 2.09404 0.00001 0.00002 0.00006 0.00009 2.09412 A25 2.10917 0.00000 0.00005 0.00004 0.00009 2.10926 A26 1.88501 -0.00007 0.00002 -0.00043 -0.00041 1.88460 A27 2.18553 -0.00003 0.00001 -0.00012 -0.00011 2.18542 A28 1.99707 0.00000 -0.00006 -0.00008 -0.00014 1.99693 A29 2.10059 0.00003 0.00005 0.00020 0.00024 2.10083 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06792 0.00001 0.00001 0.00006 0.00007 -1.06785 D3 1.06792 -0.00001 -0.00001 -0.00006 -0.00007 1.06785 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.355315D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 -DE/DX = -0.0001 ! ! R2 R(1,17) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,18) 1.093 -DE/DX = 0.0 ! ! R4 R(1,19) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3686 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4092 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4015 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0001 ! ! R11 R(5,13) 1.4741 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3833 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0813 -DE/DX = 0.0 ! ! R14 R(7,8) 1.394 -DE/DX = 0.0 ! ! R15 R(7,11) 1.9067 -DE/DX = 0.0001 ! ! R16 R(8,9) 1.3479 -DE/DX = -0.0002 ! ! R17 R(9,10) 0.969 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2102 -DE/DX = 0.0001 ! ! R19 R(13,15) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.9292 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8862 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.8862 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.5811 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.5811 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8952 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2787 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 126.2816 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.3577 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3606 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6465 -DE/DX = 0.0 ! ! A12 A(3,4,16) 121.0193 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.3342 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3295 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.1808 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.4898 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7264 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.1922 -DE/DX = 0.0 ! ! A19 A(7,6,12) 121.0814 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7628 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.201 -DE/DX = 0.0 ! ! A22 A(8,7,11) 119.0362 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.1742 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.9795 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.8463 -DE/DX = 0.0 ! ! A26 A(8,9,10) 108.0034 -DE/DX = -0.0001 ! ! A27 A(5,13,14) 125.2215 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.4235 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.355 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.1876 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.1876 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 180.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021743 0.000000 -0.009033 2 8 0 0.014734 0.000000 1.415623 3 6 0 1.236173 0.000000 2.032938 4 6 0 2.468452 0.000000 1.407596 5 6 0 3.637863 0.000000 2.180063 6 6 0 3.562067 0.000000 3.571630 7 6 0 2.325236 0.000000 4.191222 8 6 0 1.151264 0.000000 3.439612 9 8 0 -0.054784 0.000000 4.041587 10 1 0 -0.734341 0.000000 3.350754 11 35 0 2.205767 0.000000 6.094196 12 1 0 4.475967 0.000000 4.149597 13 6 0 4.946892 0.000000 1.502338 14 8 0 6.021248 0.000000 2.059385 15 1 0 4.889740 0.000000 0.392737 16 1 0 2.546086 0.000000 0.327981 17 1 0 -1.074485 0.000000 -0.280556 18 1 0 0.460272 0.894758 -0.411171 19 1 0 0.460272 -0.894758 -0.411171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425123 0.000000 3 C 2.398333 1.368573 0.000000 4 C 2.864945 2.453731 1.381870 0.000000 5 C 4.264371 3.702896 2.406192 1.401509 0.000000 6 C 5.066048 4.151137 2.788791 2.424672 1.393629 7 C 4.811492 3.611423 2.417488 2.787308 2.401614 8 C 3.642678 2.321257 1.409235 2.421585 2.787407 9 O 4.050755 2.626884 2.387727 3.647551 4.135325 10 H 3.434526 2.075053 2.370562 3.746164 4.526222 11 Br 6.497015 5.166205 4.175395 4.693956 4.167893 12 H 6.125651 5.232324 3.869949 3.398336 2.140439 13 C 5.193417 4.932920 3.748462 2.480250 1.474065 14 O 6.387182 6.040914 4.785148 3.612090 2.386438 15 H 4.927888 4.981163 4.004848 2.625371 2.182139 16 H 2.589850 2.755124 2.150058 1.082403 2.149928 17 H 1.087194 2.015792 3.269770 3.924571 5.316096 18 H 1.092999 2.082372 2.715932 2.853295 4.196686 19 H 1.092999 2.082372 2.715932 2.853295 4.196686 6 7 8 9 10 6 C 0.000000 7 C 1.383345 0.000000 8 C 2.414415 1.393962 0.000000 9 O 3.647255 2.384719 1.347934 0.000000 10 H 4.302081 3.172916 1.887697 0.969045 0.000000 11 Br 2.864068 1.906720 2.856360 3.053407 4.021282 12 H 1.081323 2.151133 3.399666 4.532038 5.271191 13 C 2.489922 3.755420 4.261435 5.609327 5.974366 14 O 2.886946 4.266759 5.061796 6.391189 6.877908 15 H 3.445008 4.583140 4.822826 6.145114 6.354538 16 H 3.399041 3.869549 3.409953 4.533806 4.460757 17 H 6.028013 5.617375 4.335159 4.440801 3.647206 18 H 5.126834 5.045861 4.013302 4.570879 4.047193 19 H 5.126834 5.045861 4.013302 4.570879 4.047193 11 12 13 14 15 11 Br 0.000000 12 H 2.989192 0.000000 13 C 5.347796 2.688820 0.000000 14 O 5.553161 2.599400 1.210183 0.000000 15 H 6.301614 3.779578 1.111072 2.014455 0.000000 16 H 5.776249 4.281261 2.672637 3.882592 2.344549 17 H 7.169206 7.101674 6.279784 7.471597 6.002108 18 H 6.794641 6.142231 4.959019 6.150504 4.589885 19 H 6.794641 6.142231 4.959019 6.150504 4.589885 16 17 18 19 16 H 0.000000 17 H 3.671355 0.000000 18 H 2.386955 1.781329 0.000000 19 H 2.386955 1.781329 1.789517 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694832 -3.728200 0.000000 2 8 0 1.871071 -2.314016 0.000000 3 6 0 0.755265 -1.521570 0.000000 4 6 0 -0.556444 -1.956290 0.000000 5 6 0 -1.597681 -1.018177 0.000000 6 6 0 -1.315353 0.346555 0.000000 7 6 0 0.000000 0.774910 0.000000 8 6 0 1.048855 -0.143257 0.000000 9 8 0 2.331145 0.272266 0.000000 10 1 0 2.900162 -0.512124 0.000000 11 35 0 0.401724 2.638831 0.000000 12 1 0 -2.132918 1.054261 0.000000 13 6 0 -2.993090 -1.493258 0.000000 14 8 0 -3.972436 -0.782326 0.000000 15 1 0 -3.101934 -2.598986 0.000000 16 1 0 -0.794100 -3.012280 0.000000 17 1 0 2.695355 -4.153575 0.000000 18 1 0 1.158271 -4.054015 0.894758 19 1 0 1.158271 -4.054015 -0.894758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7737776 0.5033274 0.3055531 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82421 -62.47832 -56.29833 -56.29427 -56.29406 Alpha occ. eigenvalues -- -19.19442 -19.18298 -19.12435 -10.27114 -10.26558 Alpha occ. eigenvalues -- -10.26545 -10.25498 -10.24542 -10.20749 -10.20100 Alpha occ. eigenvalues -- -10.19980 -8.69666 -6.52814 -6.51517 -6.51453 Alpha occ. eigenvalues -- -2.63846 -2.63472 -2.63431 -2.62393 -2.62390 Alpha occ. eigenvalues -- -1.11710 -1.08760 -1.05451 -0.89589 -0.82717 Alpha occ. eigenvalues -- -0.79434 -0.75244 -0.73660 -0.67861 -0.63164 Alpha occ. eigenvalues -- -0.59618 -0.58913 -0.53573 -0.53073 -0.50750 Alpha occ. eigenvalues -- -0.50012 -0.47059 -0.45664 -0.45211 -0.44901 Alpha occ. eigenvalues -- -0.42374 -0.41630 -0.41364 -0.38284 -0.37861 Alpha occ. eigenvalues -- -0.37684 -0.36110 -0.31911 -0.29675 -0.26925 Alpha occ. eigenvalues -- -0.25953 -0.24516 Alpha virt. eigenvalues -- -0.07583 -0.03390 -0.02374 -0.01523 -0.00639 Alpha virt. eigenvalues -- 0.01231 0.01645 0.02196 0.03259 0.03438 Alpha virt. eigenvalues -- 0.03936 0.04963 0.05187 0.06186 0.06519 Alpha virt. eigenvalues -- 0.06798 0.07631 0.08970 0.09096 0.09804 Alpha virt. eigenvalues -- 0.10216 0.10856 0.11398 0.11728 0.12520 Alpha virt. eigenvalues -- 0.13581 0.13761 0.14743 0.14992 0.15144 Alpha virt. eigenvalues -- 0.15266 0.15850 0.16458 0.17173 0.17751 Alpha virt. eigenvalues -- 0.17763 0.19097 0.19350 0.19785 0.20138 Alpha virt. eigenvalues -- 0.20753 0.21790 0.22451 0.23214 0.23616 Alpha virt. eigenvalues -- 0.24093 0.24618 0.25138 0.25995 0.26431 Alpha virt. eigenvalues -- 0.26997 0.27301 0.27652 0.28739 0.29698 Alpha virt. eigenvalues -- 0.30548 0.31114 0.31559 0.32120 0.32698 Alpha virt. eigenvalues -- 0.33949 0.34055 0.34106 0.35713 0.36010 Alpha virt. eigenvalues -- 0.36315 0.37898 0.38334 0.40348 0.41576 Alpha virt. eigenvalues -- 0.42637 0.43220 0.44530 0.44574 0.46147 Alpha virt. eigenvalues -- 0.47347 0.48162 0.48879 0.50316 0.51048 Alpha virt. eigenvalues -- 0.51896 0.52543 0.53010 0.54906 0.55009 Alpha virt. eigenvalues -- 0.55960 0.56568 0.56986 0.57387 0.58755 Alpha virt. eigenvalues -- 0.58899 0.60419 0.61849 0.62722 0.63397 Alpha virt. eigenvalues -- 0.63410 0.63702 0.65208 0.68090 0.68807 Alpha virt. eigenvalues -- 0.69691 0.70098 0.71861 0.72552 0.73022 Alpha virt. eigenvalues -- 0.74018 0.74483 0.76599 0.76714 0.77450 Alpha virt. eigenvalues -- 0.79008 0.81575 0.81943 0.82143 0.82782 Alpha virt. eigenvalues -- 0.84835 0.86978 0.88291 0.89109 0.89967 Alpha virt. eigenvalues -- 0.91624 0.94041 0.94677 0.96766 0.98175 Alpha virt. eigenvalues -- 1.00855 1.01490 1.02341 1.03791 1.04117 Alpha virt. eigenvalues -- 1.05723 1.07493 1.08632 1.09922 1.10258 Alpha virt. eigenvalues -- 1.11722 1.12373 1.13694 1.14166 1.16159 Alpha virt. eigenvalues -- 1.18970 1.19558 1.21176 1.21210 1.21954 Alpha virt. eigenvalues -- 1.23908 1.23913 1.27860 1.28816 1.30099 Alpha virt. eigenvalues -- 1.31792 1.32137 1.33718 1.34697 1.36669 Alpha virt. eigenvalues -- 1.38749 1.38907 1.41288 1.45885 1.48553 Alpha virt. eigenvalues -- 1.50555 1.54416 1.54941 1.55202 1.59934 Alpha virt. eigenvalues -- 1.60968 1.64133 1.65628 1.68077 1.69358 Alpha virt. eigenvalues -- 1.71686 1.73558 1.75422 1.77614 1.80349 Alpha virt. eigenvalues -- 1.81873 1.82040 1.82418 1.84826 1.86324 Alpha virt. eigenvalues -- 1.87806 1.88986 1.91507 1.92426 1.94224 Alpha virt. eigenvalues -- 1.95325 2.00045 2.02010 2.03499 2.04701 Alpha virt. eigenvalues -- 2.07815 2.10288 2.12173 2.13742 2.17330 Alpha virt. eigenvalues -- 2.18463 2.18995 2.23673 2.25883 2.27839 Alpha virt. eigenvalues -- 2.32359 2.34335 2.36155 2.36675 2.39846 Alpha virt. eigenvalues -- 2.43118 2.50015 2.53322 2.54086 2.58555 Alpha virt. eigenvalues -- 2.59837 2.62491 2.62570 2.64258 2.68597 Alpha virt. eigenvalues -- 2.70118 2.71822 2.71948 2.78590 2.81959 Alpha virt. eigenvalues -- 2.82177 2.86546 2.88040 2.88378 2.89859 Alpha virt. eigenvalues -- 2.90143 3.00888 3.02939 3.05753 3.07526 Alpha virt. eigenvalues -- 3.07724 3.11751 3.12901 3.16067 3.17421 Alpha virt. eigenvalues -- 3.17762 3.23248 3.25724 3.27762 3.29131 Alpha virt. eigenvalues -- 3.31319 3.33380 3.33578 3.36274 3.36412 Alpha virt. eigenvalues -- 3.39398 3.40889 3.42739 3.44157 3.45500 Alpha virt. eigenvalues -- 3.47391 3.47977 3.51665 3.54346 3.56041 Alpha virt. eigenvalues -- 3.57844 3.58700 3.61027 3.61146 3.61524 Alpha virt. eigenvalues -- 3.64282 3.66887 3.67967 3.70325 3.71330 Alpha virt. eigenvalues -- 3.76068 3.78414 3.88118 3.92821 3.93651 Alpha virt. eigenvalues -- 3.94363 3.96861 3.98138 4.01252 4.04134 Alpha virt. eigenvalues -- 4.09513 4.14411 4.17852 4.19489 4.23569 Alpha virt. eigenvalues -- 4.38814 4.45782 4.66292 4.74478 4.82347 Alpha virt. eigenvalues -- 4.97334 5.02994 5.04032 5.23001 5.24217 Alpha virt. eigenvalues -- 5.43219 5.60017 5.83576 6.00723 6.05024 Alpha virt. eigenvalues -- 6.19257 6.24860 6.26253 6.43223 6.43858 Alpha virt. eigenvalues -- 6.79009 6.82168 6.86335 6.89781 6.96910 Alpha virt. eigenvalues -- 6.99981 7.01054 7.01284 7.01793 7.05823 Alpha virt. eigenvalues -- 7.21699 7.24973 7.29111 7.33744 7.43767 Alpha virt. eigenvalues -- 7.50662 7.56937 7.71137 7.90769 23.66545 Alpha virt. eigenvalues -- 23.95521 23.97165 24.02931 24.06573 24.13146 Alpha virt. eigenvalues -- 24.17163 24.19112 48.12818 49.97446 50.00117 Alpha virt. eigenvalues -- 50.04412 289.77601 289.91548 290.130021020.97218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828912 0.226590 -0.006910 -0.189185 -0.046001 0.027818 2 O 0.226590 8.592963 0.334459 0.098236 0.012329 0.073955 3 C -0.006910 0.334459 13.450350 -0.136813 -1.000425 -3.033606 4 C -0.189185 0.098236 -0.136813 11.732909 -1.475424 -2.662173 5 C -0.046001 0.012329 -1.000425 -1.475424 9.130350 0.549627 6 C 0.027818 0.073955 -3.033606 -2.662173 0.549627 13.773134 7 C 0.033400 0.010601 1.922148 0.589302 -0.651868 -3.959852 8 C 0.032413 -0.652399 -5.175524 -2.575620 0.118503 1.605186 9 O 0.002374 -0.010995 0.394494 0.059521 -0.053246 -0.106552 10 H 0.000283 0.034221 -0.192281 -0.021423 0.001834 0.008810 11 Br -0.001943 -0.000448 -0.053983 0.043890 0.080940 0.117468 12 H 0.000086 0.000027 0.016884 0.072828 -0.021004 0.410030 13 C -0.014095 -0.013323 -0.800252 0.205322 -0.995718 0.469271 14 O -0.000206 -0.000015 0.047785 -0.017962 0.101428 -0.264048 15 H 0.001508 -0.000240 0.140935 0.215049 -0.239608 -0.139639 16 H 0.000450 -0.011175 -0.057018 0.488808 -0.026238 -0.017948 17 H 0.402057 -0.046104 0.013083 -0.007806 -0.000830 -0.000558 18 H 0.416342 -0.040723 -0.021622 0.001002 0.009032 0.000530 19 H 0.416342 -0.040723 -0.021622 0.001002 0.009032 0.000530 7 8 9 10 11 12 1 C 0.033400 0.032413 0.002374 0.000283 -0.001943 0.000086 2 O 0.010601 -0.652399 -0.010995 0.034221 -0.000448 0.000027 3 C 1.922148 -5.175524 0.394494 -0.192281 -0.053983 0.016884 4 C 0.589302 -2.575620 0.059521 -0.021423 0.043890 0.072828 5 C -0.651868 0.118503 -0.053246 0.001834 0.080940 -0.021004 6 C -3.959852 1.605186 -0.106552 0.008810 0.117468 0.410030 7 C 11.380429 -3.945343 -0.089969 0.061442 -0.143858 -0.081520 8 C -3.945343 16.156904 -0.095969 0.123336 0.104670 -0.051055 9 O -0.089969 -0.095969 8.111587 0.259911 -0.035470 0.000366 10 H 0.061442 0.123336 0.259911 0.395078 0.001482 0.000009 11 Br -0.143858 0.104670 -0.035470 0.001482 34.920904 -0.005816 12 H -0.081520 -0.051055 0.000366 0.000009 -0.005816 0.510200 13 C -0.315611 0.635719 -0.008436 0.000919 -0.022386 -0.010237 14 O 0.094072 -0.025686 -0.000044 0.000001 0.001706 0.008010 15 H 0.016097 -0.019000 -0.000003 0.000000 0.000533 0.000502 16 H 0.005483 -0.054445 0.000017 -0.000118 -0.000114 -0.000273 17 H 0.001754 0.008419 0.000045 0.000232 -0.000004 0.000000 18 H 0.000166 0.006423 0.000088 0.000008 0.000064 0.000001 19 H 0.000166 0.006423 0.000088 0.000008 0.000064 0.000001 13 14 15 16 17 18 1 C -0.014095 -0.000206 0.001508 0.000450 0.402057 0.416342 2 O -0.013323 -0.000015 -0.000240 -0.011175 -0.046104 -0.040723 3 C -0.800252 0.047785 0.140935 -0.057018 0.013083 -0.021622 4 C 0.205322 -0.017962 0.215049 0.488808 -0.007806 0.001002 5 C -0.995718 0.101428 -0.239608 -0.026238 -0.000830 0.009032 6 C 0.469271 -0.264048 -0.139639 -0.017948 -0.000558 0.000530 7 C -0.315611 0.094072 0.016097 0.005483 0.001754 0.000166 8 C 0.635719 -0.025686 -0.019000 -0.054445 0.008419 0.006423 9 O -0.008436 -0.000044 -0.000003 0.000017 0.000045 0.000088 10 H 0.000919 0.000001 0.000000 -0.000118 0.000232 0.000008 11 Br -0.022386 0.001706 0.000533 -0.000114 -0.000004 0.000064 12 H -0.010237 0.008010 0.000502 -0.000273 0.000000 0.000001 13 C 5.957740 0.382985 0.347465 -0.001213 -0.000068 0.001353 14 O 0.382985 8.147971 -0.069437 -0.000009 0.000000 -0.000004 15 H 0.347465 -0.069437 0.659153 0.010780 0.000002 0.000022 16 H -0.001213 -0.000009 0.010780 0.566340 0.000032 -0.000106 17 H -0.000068 0.000000 0.000002 0.000032 0.534042 -0.025532 18 H 0.001353 -0.000004 0.000022 -0.000106 -0.025532 0.554822 19 H 0.001353 -0.000004 0.000022 -0.000106 -0.025532 -0.046794 19 1 C 0.416342 2 O -0.040723 3 C -0.021622 4 C 0.001002 5 C 0.009032 6 C 0.000530 7 C 0.000166 8 C 0.006423 9 O 0.000088 10 H 0.000008 11 Br 0.000064 12 H 0.000001 13 C 0.001353 14 O -0.000004 15 H 0.000022 16 H -0.000106 17 H -0.025532 18 H -0.046794 19 H 0.554822 Mulliken charges: 1 1 C -0.130235 2 O -0.567236 3 C 0.179918 4 C -0.421463 5 C 0.497286 6 C -0.851983 7 C 1.072960 8 C -0.202955 9 O -0.427807 10 H 0.326249 11 Br -0.007700 12 H 0.150962 13 C 0.179210 14 O -0.406545 15 H 0.075860 16 H 0.096853 17 H 0.146768 18 H 0.144929 19 H 0.144929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306390 2 O -0.567236 3 C 0.179918 4 C -0.324610 5 C 0.497286 6 C -0.701021 7 C 1.072960 8 C -0.202955 9 O -0.101558 11 Br -0.007700 13 C 0.255070 14 O -0.406545 Electronic spatial extent (au): = 3218.4929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6861 Y= -4.9779 Z= 0.0000 Tot= 6.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.6170 YY= -66.3323 ZZ= -83.5593 XY= -6.4415 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1141 YY= 15.1706 ZZ= -2.0565 XY= -6.4415 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.9741 YYY= 13.9447 ZZZ= 0.0000 XYY= 17.4587 XXY= 12.4583 XXZ= 0.0000 XZZ= 6.3896 YZZ= 23.0684 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1947.4337 YYYY= -1796.1454 ZZZZ= -98.1638 XXXY= -101.0239 XXXZ= 0.0000 YYYX= -64.5948 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -559.3261 XXZZ= -289.5708 YYZZ= -368.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.4716 N-N= 9.483546523383D+02 E-N=-9.300001429717D+03 KE= 3.104188929785D+03 Symmetry A' KE= 2.706149509732D+03 Symmetry A" KE= 3.980394200530D+02 B after Tr= -0.015335 0.000000 -0.003835 Rot= 1.000000 0.000000 -0.000455 0.000000 Ang= -0.05 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 O,8,B8,3,A7,4,D6,0 H,9,B9,8,A8,3,D7,0 Br,7,B10,6,A9,5,D8,0 H,6,B11,7,A10,8,D9,0 C,5,B12,6,A11,7,D10,0 O,13,B13,5,A12,6,D11,0 H,13,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.42512278 B2=1.36857313 B3=1.38186963 B4=1.40150943 B5=1.3936294 B6=1.38334489 B7=1.40923451 B8=1.34793363 B9=0.96904474 B10=1.90672004 B11=1.08132293 B12=1.4740652 B13=1.21018312 B14=1.11107212 B15=1.08240305 B16=1.0871939 B17=1.09299864 B18=1.09299864 A1=118.27869524 A2=126.28164387 A3=119.64647412 A4=120.32945197 A5=119.72639721 A6=120.36061173 A7=119.97945509 A8=108.00337443 A9=120.20098448 A10=121.08136185 A11=120.48977603 A12=125.22149947 A13=114.42350583 A14=119.33421552 A15=105.9291643 A16=110.88623906 A17=110.88623906 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=0. D8=180. D9=180. D10=180. D11=0. D12=180. D13=180. D14=180. D15=-61.18759313 D16=61.18759313 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O3\ZDANOVSKAIA\2 7-Aug-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\3-​ bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde\\0,1\C,-0.018624221 3,0.,-0.0110473761\O,0.0178524315,0.,1.4136085115\C,1.2392918768,0.,2. 0309237429\C,2.471570696,0.,1.4055817688\C,3.6409819766,0.,2.178049209 6\C,3.5651852461,0.,3.5696158627\C,2.3283551344,0.,4.1892079583\C,1.15 43826259,0.,3.4375979464\O,-0.0516651074,0.,4.0395729722\H,-0.73122186 ,0.,3.3487399084\Br,2.2088859663,0.,6.0921815313\H,4.4790855577,0.,4.1 47582548\C,4.9500106923,0.,1.5003235708\O,6.0243670235,0.,2.0573708359 \H,4.8928584566,0.,0.3907223417\H,2.5492042974,0.,0.3259663808\H,-1.07 13664008,0.,-0.282569903\H,0.4633907322,0.894758413,-0.4131854109\H,0. 4633907322,-0.894758413,-0.4131854109\\Version=EM64L-G09RevD.01\State= 1-A'\HF=-3109.0255283\RMSD=6.679e-09\RMSF=7.448e-05\Dipole=-1.7258903, 0.,-1.7204778\Quadrupole=-7.8715546,-1.5289383,9.4004929,0.,7.6752298, 0.\PG=CS [SG(C8H5Br1O3),X(H2)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 1 hours 17 minutes 27.8 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:26:46 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/152149/Gau-11410.chk" ------------------------------------------------------- 3-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0217429563,0.,-0.0090331845 O,0,0.0147336964,0.,1.415622703 C,0,1.2361731417,0.,2.0329379344 C,0,2.468451961,0.,1.4075959604 C,0,3.6378632415,0.,2.1800634011 C,0,3.5620665111,0.,3.5716300542 C,0,2.3252363993,0.,4.1912221498 C,0,1.1512638908,0.,3.4396121379 O,0,-0.0547838424,0.,4.0415871637 H,0,-0.734340595,0.,3.3507540999 Br,0,2.2057672313,0.,6.0941957228 H,0,4.4759668227,0.,4.1495967395 C,0,4.9468919573,0.,1.5023377623 O,0,6.0212482885,0.,2.0593850274 H,0,4.8897397216,0.,0.3927365333 H,0,2.5460855624,0.,0.3279805723 H,0,-1.0744851358,0.,-0.2805557115 H,0,0.4602719972,0.894758413,-0.4111712194 H,0,0.4602719972,-0.894758413,-0.4111712194 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3686 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4092 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4015 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0824 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.4741 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3833 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.394 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.9067 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3479 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.969 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2102 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.1111 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 105.9292 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.8862 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.8862 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.5811 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.5811 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.8952 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2787 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.2816 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.3577 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.3606 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.6465 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 121.0193 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 119.3342 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.3295 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 119.1808 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 120.4898 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.7264 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.1922 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 121.0814 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.7628 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 120.201 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 119.0362 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.1742 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.9795 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.8463 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 108.0034 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 125.2215 calculate D2E/DX2 analytically ! ! A28 A(5,13,15) 114.4235 calculate D2E/DX2 analytically ! ! A29 A(14,13,15) 120.355 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) -61.1876 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 61.1876 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,13) 180.0 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,14) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,15) 0.0 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,15) 180.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021743 0.000000 -0.009033 2 8 0 0.014734 0.000000 1.415623 3 6 0 1.236173 0.000000 2.032938 4 6 0 2.468452 0.000000 1.407596 5 6 0 3.637863 0.000000 2.180063 6 6 0 3.562067 0.000000 3.571630 7 6 0 2.325236 0.000000 4.191222 8 6 0 1.151264 0.000000 3.439612 9 8 0 -0.054784 0.000000 4.041587 10 1 0 -0.734341 0.000000 3.350754 11 35 0 2.205767 0.000000 6.094196 12 1 0 4.475967 0.000000 4.149597 13 6 0 4.946892 0.000000 1.502338 14 8 0 6.021248 0.000000 2.059385 15 1 0 4.889740 0.000000 0.392737 16 1 0 2.546086 0.000000 0.327981 17 1 0 -1.074485 0.000000 -0.280556 18 1 0 0.460272 0.894758 -0.411171 19 1 0 0.460272 -0.894758 -0.411171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425123 0.000000 3 C 2.398333 1.368573 0.000000 4 C 2.864945 2.453731 1.381870 0.000000 5 C 4.264371 3.702896 2.406192 1.401509 0.000000 6 C 5.066048 4.151137 2.788791 2.424672 1.393629 7 C 4.811492 3.611423 2.417488 2.787308 2.401614 8 C 3.642678 2.321257 1.409235 2.421585 2.787407 9 O 4.050755 2.626884 2.387727 3.647551 4.135325 10 H 3.434526 2.075053 2.370562 3.746164 4.526222 11 Br 6.497015 5.166205 4.175395 4.693956 4.167893 12 H 6.125651 5.232324 3.869949 3.398336 2.140439 13 C 5.193417 4.932920 3.748462 2.480250 1.474065 14 O 6.387182 6.040914 4.785148 3.612090 2.386438 15 H 4.927888 4.981163 4.004848 2.625371 2.182139 16 H 2.589850 2.755124 2.150058 1.082403 2.149928 17 H 1.087194 2.015792 3.269770 3.924571 5.316096 18 H 1.092999 2.082372 2.715932 2.853295 4.196686 19 H 1.092999 2.082372 2.715932 2.853295 4.196686 6 7 8 9 10 6 C 0.000000 7 C 1.383345 0.000000 8 C 2.414415 1.393962 0.000000 9 O 3.647255 2.384719 1.347934 0.000000 10 H 4.302081 3.172916 1.887697 0.969045 0.000000 11 Br 2.864068 1.906720 2.856360 3.053407 4.021282 12 H 1.081323 2.151133 3.399666 4.532038 5.271191 13 C 2.489922 3.755420 4.261435 5.609327 5.974366 14 O 2.886946 4.266759 5.061796 6.391189 6.877908 15 H 3.445008 4.583140 4.822826 6.145114 6.354538 16 H 3.399041 3.869549 3.409953 4.533806 4.460757 17 H 6.028013 5.617375 4.335159 4.440801 3.647206 18 H 5.126834 5.045861 4.013302 4.570879 4.047193 19 H 5.126834 5.045861 4.013302 4.570879 4.047193 11 12 13 14 15 11 Br 0.000000 12 H 2.989192 0.000000 13 C 5.347796 2.688820 0.000000 14 O 5.553161 2.599400 1.210183 0.000000 15 H 6.301614 3.779578 1.111072 2.014455 0.000000 16 H 5.776249 4.281261 2.672637 3.882592 2.344549 17 H 7.169206 7.101674 6.279784 7.471597 6.002108 18 H 6.794641 6.142231 4.959019 6.150504 4.589885 19 H 6.794641 6.142231 4.959019 6.150504 4.589885 16 17 18 19 16 H 0.000000 17 H 3.671355 0.000000 18 H 2.386955 1.781329 0.000000 19 H 2.386955 1.781329 1.789517 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694832 -3.728200 0.000000 2 8 0 1.871071 -2.314016 0.000000 3 6 0 0.755265 -1.521570 0.000000 4 6 0 -0.556444 -1.956290 0.000000 5 6 0 -1.597681 -1.018177 0.000000 6 6 0 -1.315353 0.346555 0.000000 7 6 0 0.000000 0.774910 0.000000 8 6 0 1.048855 -0.143257 0.000000 9 8 0 2.331145 0.272266 0.000000 10 1 0 2.900162 -0.512124 0.000000 11 35 0 0.401724 2.638831 0.000000 12 1 0 -2.132918 1.054261 0.000000 13 6 0 -2.993090 -1.493258 0.000000 14 8 0 -3.972436 -0.782326 0.000000 15 1 0 -3.101934 -2.598986 0.000000 16 1 0 -0.794100 -3.012280 0.000000 17 1 0 2.695355 -4.153575 0.000000 18 1 0 1.158271 -4.054015 0.894758 19 1 0 1.158271 -4.054015 -0.894758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7737776 0.5033274 0.3055531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 948.3546523383 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 392 RedAO= T EigKep= 1.60D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 Initial guess from the checkpoint file: "/scratch/webmo-13362/152149/Gau-11410.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.02552830 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 392 NBasis= 392 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 392 NOA= 57 NOB= 57 NVA= 335 NVB= 335 **** Warning!!: The largest alpha MO coefficient is 0.26275030D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 3.35D-14 1.75D-09 XBig12= 2.44D+02 1.01D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.35D-14 1.75D-09 XBig12= 7.20D+01 1.25D+00. 57 vectors produced by pass 2 Test12= 3.35D-14 1.75D-09 XBig12= 7.85D-01 9.99D-02. 57 vectors produced by pass 3 Test12= 3.35D-14 1.75D-09 XBig12= 6.17D-03 1.15D-02. 57 vectors produced by pass 4 Test12= 3.35D-14 1.75D-09 XBig12= 2.30D-05 4.36D-04. 54 vectors produced by pass 5 Test12= 3.35D-14 1.75D-09 XBig12= 5.35D-08 2.87D-05. 30 vectors produced by pass 6 Test12= 3.35D-14 1.75D-09 XBig12= 9.86D-11 9.94D-07. 17 vectors produced by pass 7 Test12= 3.35D-14 1.75D-09 XBig12= 1.31D-11 8.08D-07. 10 vectors produced by pass 8 Test12= 3.35D-14 1.75D-09 XBig12= 1.31D-12 1.67D-07. 8 vectors produced by pass 9 Test12= 3.35D-14 1.75D-09 XBig12= 3.11D-14 2.28D-08. 5 vectors produced by pass 10 Test12= 3.35D-14 1.75D-09 XBig12= 1.04D-15 5.64D-09. 5 vectors produced by pass 11 Test12= 3.35D-14 1.75D-09 XBig12= 7.15D-15 1.11D-08. 4 vectors produced by pass 12 Test12= 3.35D-14 1.75D-09 XBig12= 5.32D-15 9.76D-09. 4 vectors produced by pass 13 Test12= 3.35D-14 1.75D-09 XBig12= 8.95D-15 1.02D-08. 3 vectors produced by pass 14 Test12= 3.35D-14 1.75D-09 XBig12= 2.57D-15 6.80D-09. 3 vectors produced by pass 15 Test12= 3.35D-14 1.75D-09 XBig12= 7.59D-15 8.97D-09. 3 vectors produced by pass 16 Test12= 3.35D-14 1.75D-09 XBig12= 6.53D-15 8.99D-09. 3 vectors produced by pass 17 Test12= 3.35D-14 1.75D-09 XBig12= 5.21D-15 9.32D-09. 3 vectors produced by pass 18 Test12= 3.35D-14 1.75D-09 XBig12= 3.98D-15 7.91D-09. 3 vectors produced by pass 19 Test12= 3.35D-14 1.75D-09 XBig12= 2.14D-15 5.43D-09. 3 vectors produced by pass 20 Test12= 3.35D-14 1.75D-09 XBig12= 9.02D-15 1.02D-08. 3 vectors produced by pass 21 Test12= 3.35D-14 1.75D-09 XBig12= 2.02D-14 1.63D-08. 3 vectors produced by pass 22 Test12= 3.35D-14 1.75D-09 XBig12= 3.31D-15 6.63D-09. 3 vectors produced by pass 23 Test12= 3.35D-14 1.75D-09 XBig12= 8.24D-15 1.18D-08. 3 vectors produced by pass 24 Test12= 3.35D-14 1.75D-09 XBig12= 3.15D-15 5.60D-09. 2 vectors produced by pass 25 Test12= 3.35D-14 1.75D-09 XBig12= 2.45D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 457 with 57 vectors. Isotropic polarizability for W= 0.000000 134.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82421 -62.47832 -56.29833 -56.29427 -56.29406 Alpha occ. eigenvalues -- -19.19442 -19.18298 -19.12435 -10.27114 -10.26558 Alpha occ. eigenvalues -- -10.26545 -10.25498 -10.24542 -10.20749 -10.20100 Alpha occ. eigenvalues -- -10.19980 -8.69666 -6.52814 -6.51517 -6.51453 Alpha occ. eigenvalues -- -2.63846 -2.63472 -2.63431 -2.62393 -2.62390 Alpha occ. eigenvalues -- -1.11710 -1.08760 -1.05451 -0.89589 -0.82717 Alpha occ. eigenvalues -- -0.79434 -0.75244 -0.73660 -0.67861 -0.63164 Alpha occ. eigenvalues -- -0.59618 -0.58913 -0.53573 -0.53073 -0.50750 Alpha occ. eigenvalues -- -0.50012 -0.47059 -0.45664 -0.45211 -0.44901 Alpha occ. eigenvalues -- -0.42374 -0.41630 -0.41364 -0.38284 -0.37861 Alpha occ. eigenvalues -- -0.37684 -0.36110 -0.31911 -0.29675 -0.26925 Alpha occ. eigenvalues -- -0.25953 -0.24516 Alpha virt. eigenvalues -- -0.07583 -0.03390 -0.02374 -0.01523 -0.00639 Alpha virt. eigenvalues -- 0.01231 0.01645 0.02196 0.03259 0.03438 Alpha virt. eigenvalues -- 0.03936 0.04963 0.05187 0.06186 0.06519 Alpha virt. eigenvalues -- 0.06798 0.07631 0.08970 0.09096 0.09804 Alpha virt. eigenvalues -- 0.10216 0.10856 0.11398 0.11728 0.12520 Alpha virt. eigenvalues -- 0.13581 0.13761 0.14743 0.14992 0.15144 Alpha virt. eigenvalues -- 0.15266 0.15850 0.16458 0.17173 0.17751 Alpha virt. eigenvalues -- 0.17763 0.19097 0.19350 0.19785 0.20138 Alpha virt. eigenvalues -- 0.20753 0.21790 0.22451 0.23214 0.23616 Alpha virt. eigenvalues -- 0.24093 0.24618 0.25138 0.25995 0.26431 Alpha virt. eigenvalues -- 0.26997 0.27301 0.27652 0.28739 0.29698 Alpha virt. eigenvalues -- 0.30548 0.31114 0.31559 0.32120 0.32698 Alpha virt. eigenvalues -- 0.33949 0.34055 0.34106 0.35713 0.36010 Alpha virt. eigenvalues -- 0.36315 0.37898 0.38334 0.40348 0.41576 Alpha virt. eigenvalues -- 0.42637 0.43220 0.44530 0.44574 0.46147 Alpha virt. eigenvalues -- 0.47347 0.48162 0.48879 0.50316 0.51048 Alpha virt. eigenvalues -- 0.51896 0.52543 0.53010 0.54906 0.55009 Alpha virt. eigenvalues -- 0.55960 0.56568 0.56986 0.57387 0.58755 Alpha virt. eigenvalues -- 0.58899 0.60419 0.61849 0.62722 0.63397 Alpha virt. eigenvalues -- 0.63410 0.63702 0.65208 0.68090 0.68807 Alpha virt. eigenvalues -- 0.69691 0.70098 0.71861 0.72552 0.73022 Alpha virt. eigenvalues -- 0.74018 0.74483 0.76599 0.76714 0.77450 Alpha virt. eigenvalues -- 0.79008 0.81575 0.81943 0.82143 0.82782 Alpha virt. eigenvalues -- 0.84835 0.86978 0.88291 0.89109 0.89967 Alpha virt. eigenvalues -- 0.91624 0.94041 0.94677 0.96766 0.98175 Alpha virt. eigenvalues -- 1.00855 1.01490 1.02341 1.03791 1.04117 Alpha virt. eigenvalues -- 1.05723 1.07493 1.08632 1.09922 1.10258 Alpha virt. eigenvalues -- 1.11722 1.12373 1.13694 1.14166 1.16159 Alpha virt. eigenvalues -- 1.18970 1.19558 1.21176 1.21210 1.21954 Alpha virt. eigenvalues -- 1.23908 1.23913 1.27860 1.28816 1.30099 Alpha virt. eigenvalues -- 1.31792 1.32137 1.33718 1.34697 1.36669 Alpha virt. eigenvalues -- 1.38749 1.38907 1.41288 1.45885 1.48553 Alpha virt. eigenvalues -- 1.50555 1.54416 1.54941 1.55202 1.59934 Alpha virt. eigenvalues -- 1.60968 1.64133 1.65628 1.68077 1.69358 Alpha virt. eigenvalues -- 1.71686 1.73558 1.75422 1.77614 1.80349 Alpha virt. eigenvalues -- 1.81873 1.82040 1.82418 1.84826 1.86324 Alpha virt. eigenvalues -- 1.87806 1.88986 1.91507 1.92426 1.94224 Alpha virt. eigenvalues -- 1.95325 2.00045 2.02010 2.03499 2.04701 Alpha virt. eigenvalues -- 2.07815 2.10288 2.12173 2.13742 2.17330 Alpha virt. eigenvalues -- 2.18463 2.18995 2.23673 2.25883 2.27839 Alpha virt. eigenvalues -- 2.32359 2.34335 2.36155 2.36675 2.39846 Alpha virt. eigenvalues -- 2.43118 2.50015 2.53322 2.54086 2.58555 Alpha virt. eigenvalues -- 2.59837 2.62491 2.62570 2.64258 2.68597 Alpha virt. eigenvalues -- 2.70118 2.71822 2.71948 2.78590 2.81959 Alpha virt. eigenvalues -- 2.82177 2.86546 2.88040 2.88378 2.89859 Alpha virt. eigenvalues -- 2.90143 3.00888 3.02939 3.05753 3.07526 Alpha virt. eigenvalues -- 3.07724 3.11751 3.12901 3.16067 3.17421 Alpha virt. eigenvalues -- 3.17762 3.23248 3.25724 3.27762 3.29131 Alpha virt. eigenvalues -- 3.31319 3.33380 3.33578 3.36274 3.36412 Alpha virt. eigenvalues -- 3.39398 3.40889 3.42739 3.44157 3.45500 Alpha virt. eigenvalues -- 3.47391 3.47977 3.51665 3.54346 3.56041 Alpha virt. eigenvalues -- 3.57844 3.58700 3.61027 3.61146 3.61524 Alpha virt. eigenvalues -- 3.64282 3.66887 3.67967 3.70325 3.71330 Alpha virt. eigenvalues -- 3.76068 3.78414 3.88118 3.92821 3.93651 Alpha virt. eigenvalues -- 3.94363 3.96861 3.98138 4.01252 4.04134 Alpha virt. eigenvalues -- 4.09513 4.14411 4.17852 4.19489 4.23569 Alpha virt. eigenvalues -- 4.38814 4.45782 4.66292 4.74478 4.82347 Alpha virt. eigenvalues -- 4.97334 5.02994 5.04032 5.23001 5.24217 Alpha virt. eigenvalues -- 5.43219 5.60017 5.83576 6.00723 6.05024 Alpha virt. eigenvalues -- 6.19257 6.24860 6.26253 6.43223 6.43858 Alpha virt. eigenvalues -- 6.79009 6.82168 6.86335 6.89781 6.96910 Alpha virt. eigenvalues -- 6.99981 7.01054 7.01284 7.01793 7.05823 Alpha virt. eigenvalues -- 7.21699 7.24973 7.29111 7.33744 7.43767 Alpha virt. eigenvalues -- 7.50662 7.56937 7.71137 7.90769 23.66545 Alpha virt. eigenvalues -- 23.95521 23.97165 24.02931 24.06573 24.13146 Alpha virt. eigenvalues -- 24.17163 24.19112 48.12818 49.97446 50.00117 Alpha virt. eigenvalues -- 50.04412 289.77601 289.91548 290.130021020.97218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828912 0.226590 -0.006910 -0.189185 -0.046001 0.027818 2 O 0.226590 8.592963 0.334459 0.098236 0.012329 0.073955 3 C -0.006910 0.334459 13.450349 -0.136813 -1.000425 -3.033604 4 C -0.189185 0.098236 -0.136813 11.732911 -1.475425 -2.662174 5 C -0.046001 0.012329 -1.000425 -1.475425 9.130350 0.549629 6 C 0.027818 0.073955 -3.033604 -2.662174 0.549629 13.773132 7 C 0.033400 0.010601 1.922146 0.589302 -0.651869 -3.959850 8 C 0.032413 -0.652399 -5.175521 -2.575619 0.118504 1.605184 9 O 0.002374 -0.010995 0.394493 0.059521 -0.053246 -0.106552 10 H 0.000283 0.034221 -0.192281 -0.021423 0.001834 0.008810 11 Br -0.001943 -0.000448 -0.053983 0.043890 0.080940 0.117468 12 H 0.000086 0.000027 0.016884 0.072828 -0.021004 0.410030 13 C -0.014095 -0.013323 -0.800252 0.205323 -0.995718 0.469270 14 O -0.000206 -0.000015 0.047785 -0.017962 0.101428 -0.264048 15 H 0.001508 -0.000240 0.140935 0.215049 -0.239608 -0.139639 16 H 0.000450 -0.011175 -0.057018 0.488808 -0.026238 -0.017948 17 H 0.402057 -0.046104 0.013083 -0.007806 -0.000830 -0.000558 18 H 0.416342 -0.040723 -0.021622 0.001002 0.009032 0.000530 19 H 0.416342 -0.040723 -0.021622 0.001002 0.009032 0.000530 7 8 9 10 11 12 1 C 0.033400 0.032413 0.002374 0.000283 -0.001943 0.000086 2 O 0.010601 -0.652399 -0.010995 0.034221 -0.000448 0.000027 3 C 1.922146 -5.175521 0.394493 -0.192281 -0.053983 0.016884 4 C 0.589302 -2.575619 0.059521 -0.021423 0.043890 0.072828 5 C -0.651869 0.118504 -0.053246 0.001834 0.080940 -0.021004 6 C -3.959850 1.605184 -0.106552 0.008810 0.117468 0.410030 7 C 11.380429 -3.945342 -0.089969 0.061442 -0.143858 -0.081520 8 C -3.945342 16.156901 -0.095969 0.123336 0.104670 -0.051055 9 O -0.089969 -0.095969 8.111587 0.259911 -0.035470 0.000366 10 H 0.061442 0.123336 0.259911 0.395078 0.001482 0.000009 11 Br -0.143858 0.104670 -0.035470 0.001482 34.920904 -0.005816 12 H -0.081520 -0.051055 0.000366 0.000009 -0.005816 0.510200 13 C -0.315610 0.635719 -0.008436 0.000919 -0.022386 -0.010237 14 O 0.094072 -0.025686 -0.000044 0.000001 0.001706 0.008010 15 H 0.016097 -0.019000 -0.000003 0.000000 0.000533 0.000502 16 H 0.005483 -0.054445 0.000017 -0.000118 -0.000114 -0.000273 17 H 0.001754 0.008419 0.000045 0.000232 -0.000004 0.000000 18 H 0.000166 0.006423 0.000088 0.000008 0.000064 0.000001 19 H 0.000166 0.006423 0.000088 0.000008 0.000064 0.000001 13 14 15 16 17 18 1 C -0.014095 -0.000206 0.001508 0.000450 0.402057 0.416342 2 O -0.013323 -0.000015 -0.000240 -0.011175 -0.046104 -0.040723 3 C -0.800252 0.047785 0.140935 -0.057018 0.013083 -0.021622 4 C 0.205323 -0.017962 0.215049 0.488808 -0.007806 0.001002 5 C -0.995718 0.101428 -0.239608 -0.026238 -0.000830 0.009032 6 C 0.469270 -0.264048 -0.139639 -0.017948 -0.000558 0.000530 7 C -0.315610 0.094072 0.016097 0.005483 0.001754 0.000166 8 C 0.635719 -0.025686 -0.019000 -0.054445 0.008419 0.006423 9 O -0.008436 -0.000044 -0.000003 0.000017 0.000045 0.000088 10 H 0.000919 0.000001 0.000000 -0.000118 0.000232 0.000008 11 Br -0.022386 0.001706 0.000533 -0.000114 -0.000004 0.000064 12 H -0.010237 0.008010 0.000502 -0.000273 0.000000 0.000001 13 C 5.957740 0.382985 0.347465 -0.001213 -0.000068 0.001353 14 O 0.382985 8.147971 -0.069437 -0.000009 0.000000 -0.000004 15 H 0.347465 -0.069437 0.659153 0.010780 0.000002 0.000022 16 H -0.001213 -0.000009 0.010780 0.566340 0.000032 -0.000106 17 H -0.000068 0.000000 0.000002 0.000032 0.534042 -0.025532 18 H 0.001353 -0.000004 0.000022 -0.000106 -0.025532 0.554822 19 H 0.001353 -0.000004 0.000022 -0.000106 -0.025532 -0.046794 19 1 C 0.416342 2 O -0.040723 3 C -0.021622 4 C 0.001002 5 C 0.009032 6 C 0.000530 7 C 0.000166 8 C 0.006423 9 O 0.000088 10 H 0.000008 11 Br 0.000064 12 H 0.000001 13 C 0.001353 14 O -0.000004 15 H 0.000022 16 H -0.000106 17 H -0.025532 18 H -0.046794 19 H 0.554822 Mulliken charges: 1 1 C -0.130235 2 O -0.567236 3 C 0.179918 4 C -0.421463 5 C 0.497286 6 C -0.851983 7 C 1.072960 8 C -0.202955 9 O -0.427807 10 H 0.326249 11 Br -0.007700 12 H 0.150962 13 C 0.179210 14 O -0.406545 15 H 0.075860 16 H 0.096853 17 H 0.146768 18 H 0.144929 19 H 0.144929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306390 2 O -0.567236 3 C 0.179918 4 C -0.324610 5 C 0.497286 6 C -0.701021 7 C 1.072960 8 C -0.202955 9 O -0.101558 11 Br -0.007700 13 C 0.255070 14 O -0.406545 APT charges: 1 1 C 0.514321 2 O -0.894751 3 C 0.442843 4 C -0.022988 5 C -0.399117 6 C -0.055128 7 C 0.242709 8 C 0.442169 9 O -0.730415 10 H 0.341076 11 Br -0.203294 12 H 0.099771 13 C 1.036835 14 O -0.775335 15 H -0.069795 16 H 0.066742 17 H 0.009796 18 H -0.022720 19 H -0.022720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.478678 2 O -0.894751 3 C 0.442843 4 C 0.043754 5 C -0.399117 6 C 0.044644 7 C 0.242709 8 C 0.442169 9 O -0.389340 11 Br -0.203294 13 C 0.967040 14 O -0.775335 Electronic spatial extent (au): = 3218.4929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6861 Y= -4.9779 Z= 0.0000 Tot= 6.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.6170 YY= -66.3323 ZZ= -83.5593 XY= -6.4415 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1141 YY= 15.1706 ZZ= -2.0565 XY= -6.4415 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.9741 YYY= 13.9447 ZZZ= 0.0000 XYY= 17.4587 XXY= 12.4583 XXZ= 0.0000 XZZ= 6.3896 YZZ= 23.0684 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1947.4337 YYYY= -1796.1453 ZZZZ= -98.1638 XXXY= -101.0239 XXXZ= 0.0000 YYYX= -64.5948 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -559.3261 XXZZ= -289.5708 YYZZ= -368.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.4716 N-N= 9.483546523383D+02 E-N=-9.300001429197D+03 KE= 3.104188929321D+03 Symmetry A' KE= 2.706149509410D+03 Symmetry A" KE= 3.980394199110D+02 Exact polarizability: 162.955 4.379 167.146 0.000 0.000 73.932 Approx polarizability: 272.851 8.921 246.448 0.000 0.000 118.870 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 --- -2.8530 -0.0083 -0.0025 0.0065 3.3195 8.4903 Low frequencies --- 58.9560 95.7074 130.1723 Diagonal vibrational polarizability: 25.0333059 17.2758421 54.0901448 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 -- 58.9521 95.7043 130.1722 Red. masses -- 3.4866 7.3223 6.6824 Frc consts -- 0.0071 0.0395 0.0667 IR Inten -- 2.7637 3.2224 2.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.33 0.00 0.00 0.06 0.00 0.00 -0.05 2 8 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.39 3 6 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 0.07 4 6 0.00 0.00 -0.08 0.00 0.00 -0.27 0.00 0.00 0.01 5 6 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 -0.16 6 6 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.23 7 6 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.19 8 6 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.16 9 8 0.00 0.00 -0.16 0.00 0.00 0.33 0.00 0.00 -0.27 10 1 0.00 0.00 -0.14 0.00 0.00 0.37 0.00 0.00 -0.18 11 35 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.07 12 1 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.25 13 6 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.04 14 8 0.00 0.00 0.01 0.00 0.00 0.42 0.00 0.00 0.15 15 1 0.00 0.00 -0.03 0.00 0.00 -0.41 0.00 0.00 -0.09 16 1 0.00 0.00 -0.08 0.00 0.00 -0.36 0.00 0.00 0.15 17 1 0.00 0.00 0.40 0.00 0.00 0.21 0.00 0.00 0.15 18 1 0.05 0.29 0.47 -0.11 0.07 0.01 -0.27 -0.25 -0.30 19 1 -0.05 -0.29 0.47 0.11 -0.07 0.01 0.27 0.25 -0.30 4 5 6 A' A' A" Frequencies -- 134.2111 167.3328 172.8864 Red. masses -- 13.3496 4.9851 2.9298 Frc consts -- 0.1417 0.0822 0.0516 IR Inten -- 3.2745 1.3792 5.4776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 0.00 0.34 0.11 0.00 0.00 0.00 0.02 2 8 -0.08 0.11 0.00 0.04 0.14 0.00 0.00 0.00 0.06 3 6 -0.09 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 0.03 4 6 -0.08 0.08 0.00 -0.06 -0.04 0.00 0.00 0.00 -0.08 5 6 -0.11 0.05 0.00 -0.07 -0.04 0.00 0.00 0.00 0.03 6 6 -0.15 0.07 0.00 -0.10 -0.03 0.00 0.00 0.00 0.24 7 6 -0.13 0.08 0.00 -0.11 -0.02 0.00 0.00 0.00 0.17 8 6 -0.13 0.08 0.00 -0.11 0.00 0.00 0.00 0.00 0.05 9 8 -0.14 0.12 0.00 -0.13 0.04 0.00 0.00 0.00 -0.12 10 1 -0.12 0.13 0.00 -0.11 0.05 0.00 0.00 0.00 -0.18 11 35 0.21 0.02 0.00 0.06 -0.08 0.00 0.00 0.00 -0.03 12 1 -0.15 0.07 0.00 -0.12 -0.05 0.00 0.00 0.00 0.32 13 6 -0.01 -0.26 0.00 -0.11 0.06 0.00 0.00 0.00 -0.21 14 8 -0.24 -0.57 0.00 -0.04 0.17 0.00 0.00 0.00 0.06 15 1 0.31 -0.30 0.00 -0.23 0.08 0.00 0.00 0.00 -0.70 16 1 -0.06 0.08 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.24 17 1 -0.09 0.11 0.00 0.43 0.33 0.00 0.00 0.00 0.23 18 1 -0.09 0.11 0.00 0.41 0.00 0.00 -0.19 0.00 -0.10 19 1 -0.09 0.11 0.00 0.41 0.00 0.00 0.19 0.00 -0.10 7 8 9 A" A' A" Frequencies -- 217.3374 241.3868 288.5863 Red. masses -- 1.2217 5.7889 2.6572 Frc consts -- 0.0340 0.1987 0.1304 IR Inten -- 2.2658 0.9538 0.5112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.26 0.07 0.00 0.00 0.00 0.02 2 8 0.00 0.00 0.00 0.04 0.04 0.00 0.00 0.00 0.16 3 6 0.00 0.00 -0.05 0.09 0.09 0.00 0.00 0.00 -0.09 4 6 0.00 0.00 -0.05 0.09 0.04 0.00 0.00 0.00 -0.25 5 6 0.00 0.00 0.02 0.04 -0.03 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 0.13 7 6 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.04 8 6 0.00 0.00 -0.02 0.01 0.09 0.00 0.00 0.00 -0.05 9 8 0.00 0.00 0.03 -0.06 0.33 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.11 0.46 0.00 0.00 0.00 0.00 11 35 0.00 0.00 0.00 0.01 -0.13 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.08 -0.07 -0.06 0.00 0.00 0.00 0.32 13 6 0.00 0.00 0.09 0.05 0.00 0.00 0.00 0.00 0.13 14 8 0.00 0.00 -0.04 0.11 0.09 0.00 0.00 0.00 -0.05 15 1 0.00 0.00 0.28 -0.04 0.01 0.00 0.00 0.00 0.46 16 1 0.00 0.00 -0.09 0.13 0.04 0.00 0.00 0.00 -0.33 17 1 0.00 0.00 0.56 -0.37 -0.16 0.00 0.00 0.00 -0.40 18 1 -0.47 0.05 -0.26 -0.34 0.20 0.00 0.31 -0.12 0.16 19 1 0.47 -0.05 -0.26 -0.34 0.20 0.00 -0.31 0.12 0.16 10 11 12 A' A' A" Frequencies -- 309.2498 354.6748 360.8569 Red. masses -- 9.5205 4.8411 5.2415 Frc consts -- 0.5365 0.3588 0.4021 IR Inten -- 2.1144 7.2118 0.0126 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.00 -0.15 0.28 0.00 0.00 0.00 0.00 2 8 -0.01 0.14 0.00 0.01 0.22 0.00 0.00 0.00 -0.08 3 6 0.00 0.13 0.00 -0.06 0.07 0.00 0.00 0.00 0.20 4 6 -0.05 0.25 0.00 0.02 -0.09 0.00 0.00 0.00 -0.08 5 6 -0.05 0.27 0.00 0.04 -0.11 0.00 0.00 0.00 -0.26 6 6 0.11 0.20 0.00 -0.01 -0.09 0.00 0.00 0.00 -0.16 7 6 0.17 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.30 8 6 0.17 0.06 0.00 -0.06 0.02 0.00 0.00 0.00 0.32 9 8 0.25 -0.14 0.00 0.02 -0.27 0.00 0.00 0.00 -0.16 10 1 0.09 -0.26 0.00 -0.19 -0.43 0.00 0.00 0.00 -0.32 11 35 -0.07 -0.17 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 12 1 0.25 0.37 0.00 -0.07 -0.16 0.00 0.00 0.00 -0.33 13 6 -0.03 0.13 0.00 0.06 -0.07 0.00 0.00 0.00 0.09 14 8 -0.21 -0.13 0.00 0.14 0.03 0.00 0.00 0.00 0.00 15 1 0.20 0.10 0.00 -0.03 -0.06 0.00 0.00 0.00 0.59 16 1 -0.09 0.26 0.00 0.07 -0.10 0.00 0.00 0.00 -0.21 17 1 0.06 0.19 0.00 -0.23 0.11 0.00 0.00 0.00 0.09 18 1 0.06 0.14 0.00 -0.21 0.37 0.00 -0.05 0.06 -0.01 19 1 0.06 0.14 0.00 -0.21 0.37 0.00 0.05 -0.06 -0.01 13 14 15 A' A" A' Frequencies -- 410.6289 479.2715 531.1176 Red. masses -- 6.9846 1.0925 6.3468 Frc consts -- 0.6939 0.1479 1.0548 IR Inten -- 3.3546 94.6763 3.3101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 2 8 0.12 0.04 0.00 0.00 0.00 -0.01 0.42 -0.01 0.00 3 6 0.08 0.03 0.00 0.00 0.00 0.00 0.17 -0.15 0.00 4 6 0.06 -0.10 0.00 0.00 0.00 0.00 0.08 0.01 0.00 5 6 -0.11 -0.21 0.00 0.00 0.00 0.00 0.05 0.11 0.00 6 6 0.07 -0.23 0.00 0.00 0.00 0.00 -0.05 0.13 0.00 7 6 0.07 -0.09 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 8 6 0.17 0.03 0.00 0.00 0.00 0.01 -0.12 -0.12 0.00 9 8 0.18 0.08 0.00 0.00 0.00 -0.07 -0.20 -0.11 0.00 10 1 0.21 0.10 0.00 0.00 0.00 1.00 -0.15 -0.07 0.00 11 35 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.10 -0.19 0.00 0.00 0.00 0.00 -0.06 0.12 0.00 13 6 -0.35 -0.02 0.00 0.00 0.00 0.00 -0.01 0.14 0.00 14 8 -0.32 0.05 0.00 0.00 0.00 0.00 -0.15 -0.02 0.00 15 1 -0.48 -0.01 0.00 0.00 0.00 0.00 0.09 0.13 0.00 16 1 0.24 -0.14 0.00 0.00 0.00 -0.03 -0.13 0.06 0.00 17 1 -0.14 -0.09 0.00 0.00 0.00 -0.01 -0.25 -0.45 0.00 18 1 -0.13 0.17 0.00 0.00 0.00 -0.01 -0.21 0.28 -0.01 19 1 -0.13 0.17 0.00 0.00 0.00 -0.01 -0.21 0.28 0.01 16 17 18 A" A' A" Frequencies -- 533.9437 579.9832 589.9697 Red. masses -- 4.8895 6.0135 3.7703 Frc consts -- 0.8213 1.1918 0.7732 IR Inten -- 0.3234 42.1166 7.6939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.17 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.07 -0.07 0.08 0.00 0.00 0.00 0.07 3 6 0.00 0.00 -0.34 -0.15 -0.16 0.00 0.00 0.00 -0.17 4 6 0.00 0.00 0.16 -0.14 -0.24 0.00 0.00 0.00 -0.14 5 6 0.00 0.00 -0.11 0.09 0.03 0.00 0.00 0.00 0.36 6 6 0.00 0.00 -0.06 0.31 -0.03 0.00 0.00 0.00 -0.19 7 6 0.00 0.00 0.40 0.24 -0.04 0.00 0.00 0.00 0.07 8 6 0.00 0.00 -0.17 -0.01 -0.17 0.00 0.00 0.00 0.15 9 8 0.00 0.00 0.04 -0.15 0.14 0.00 0.00 0.00 -0.05 10 1 0.00 0.00 0.01 0.16 0.37 0.00 0.00 0.00 -0.12 11 35 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.27 0.36 0.03 0.00 0.00 0.00 -0.70 13 6 0.00 0.00 -0.03 0.09 0.14 0.00 0.00 0.00 0.04 14 8 0.00 0.00 0.02 -0.06 -0.06 0.00 0.00 0.00 -0.02 15 1 0.00 0.00 0.07 0.22 0.12 0.00 0.00 0.00 -0.34 16 1 0.00 0.00 0.75 -0.30 -0.20 0.00 0.00 0.00 -0.36 17 1 0.00 0.00 0.00 -0.03 0.14 0.00 0.00 0.00 -0.05 18 1 0.00 -0.05 -0.01 -0.03 0.16 0.00 0.03 -0.03 0.01 19 1 0.00 0.05 -0.01 -0.03 0.16 0.00 -0.03 0.03 0.01 19 20 21 A' A" A' Frequencies -- 703.4000 741.2208 811.5964 Red. masses -- 5.4617 6.1578 5.5733 Frc consts -- 1.5921 1.9933 2.1629 IR Inten -- 29.2284 3.9855 1.1184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 2 8 -0.10 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 0.00 3 6 0.03 0.13 0.00 0.00 0.00 -0.36 0.04 0.11 0.00 4 6 0.21 -0.11 0.00 0.00 0.00 0.10 0.08 0.23 0.00 5 6 0.21 -0.07 0.00 0.00 0.00 -0.12 -0.09 -0.02 0.00 6 6 0.11 -0.09 0.00 0.00 0.00 0.12 0.28 -0.02 0.00 7 6 -0.03 0.23 0.00 0.00 0.00 -0.25 0.19 0.08 0.00 8 6 -0.11 0.20 0.00 0.00 0.00 0.47 -0.05 0.00 0.00 9 8 -0.08 -0.06 0.00 0.00 0.00 -0.08 -0.27 -0.07 0.00 10 1 -0.30 -0.22 0.00 0.00 0.00 -0.09 -0.20 -0.01 0.00 11 35 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 -0.10 -0.34 0.00 0.00 0.00 0.34 0.48 0.20 0.00 13 6 0.05 0.23 0.00 0.00 0.00 -0.02 -0.17 -0.25 0.00 14 8 -0.18 -0.04 0.00 0.00 0.00 0.00 0.06 0.05 0.00 15 1 0.14 0.22 0.00 0.00 0.00 0.03 -0.35 -0.23 0.00 16 1 0.42 -0.16 0.00 0.00 0.00 0.64 0.30 0.19 0.00 17 1 0.06 0.07 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 1 0.05 -0.19 0.01 0.00 -0.03 0.00 0.02 -0.07 0.00 19 1 0.05 -0.19 -0.01 0.00 0.03 0.00 0.02 -0.07 0.00 22 23 24 A' A" A" Frequencies -- 848.0527 862.7649 917.8788 Red. masses -- 6.7761 1.4310 1.3572 Frc consts -- 2.8713 0.6276 0.6737 IR Inten -- 56.2648 22.2124 6.7399 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.21 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.15 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 4 6 -0.24 -0.24 0.00 0.00 0.00 0.17 0.00 0.00 -0.02 5 6 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 6 6 0.09 0.11 0.00 0.00 0.00 0.01 0.00 0.00 0.16 7 6 0.05 0.40 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 8 6 -0.06 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.11 -0.13 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 11 35 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.05 0.00 0.00 0.00 -0.07 0.00 0.00 -0.95 13 6 -0.07 -0.15 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 14 8 0.07 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 1 -0.15 -0.14 0.00 0.00 0.00 0.18 0.00 0.00 0.21 16 1 -0.42 -0.21 0.00 0.00 0.00 -0.96 0.00 0.00 0.10 17 1 -0.10 -0.43 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.09 0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.09 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 25 26 27 A' A" A' Frequencies -- 964.9879 1021.5261 1068.4613 Red. masses -- 5.6566 1.8095 4.1311 Frc consts -- 3.1035 1.1125 2.7786 IR Inten -- 2.0825 1.4563 121.9732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 0.00 0.00 0.00 0.00 -0.05 -0.25 0.00 2 8 -0.14 -0.11 0.00 0.00 0.00 0.00 0.01 0.25 0.00 3 6 0.12 -0.14 0.00 0.00 0.00 0.00 -0.05 0.11 0.00 4 6 0.19 -0.19 0.00 0.00 0.00 0.03 0.07 -0.17 0.00 5 6 0.15 0.02 0.00 0.00 0.00 -0.11 0.02 0.01 0.00 6 6 -0.10 0.32 0.00 0.00 0.00 0.04 -0.06 0.17 0.00 7 6 0.04 0.16 0.00 0.00 0.00 0.00 0.03 -0.20 0.00 8 6 -0.03 -0.09 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 9 8 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 10 1 0.17 0.12 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 11 35 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.10 0.33 0.00 0.00 0.00 -0.23 0.28 0.57 0.00 13 6 -0.16 -0.17 0.00 0.00 0.00 0.23 -0.01 -0.02 0.00 14 8 -0.03 0.04 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 15 1 -0.40 -0.15 0.00 0.00 0.00 -0.93 -0.06 -0.01 0.00 16 1 0.23 -0.20 0.00 0.00 0.00 -0.13 0.44 -0.25 0.00 17 1 0.06 0.36 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 18 1 0.07 0.04 0.00 0.00 0.00 0.00 -0.01 -0.19 0.03 19 1 0.07 0.04 0.00 0.00 0.00 0.00 -0.01 -0.19 -0.03 28 29 30 A' A" A' Frequencies -- 1147.6991 1172.2267 1199.3763 Red. masses -- 2.2415 1.2667 1.6639 Frc consts -- 1.7396 1.0255 1.4103 IR Inten -- 91.5341 0.7327 200.4063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 0.00 0.00 0.00 -0.14 -0.03 0.00 0.00 2 8 -0.02 0.16 0.00 0.00 0.00 0.06 0.03 0.01 0.00 3 6 0.02 -0.06 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 4 6 0.01 0.09 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 5 6 0.15 0.02 0.00 0.00 0.00 0.00 -0.12 -0.04 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 6 0.02 0.06 0.00 0.00 0.00 0.00 0.03 0.12 0.00 8 6 -0.02 -0.11 0.00 0.00 0.00 0.00 0.04 -0.11 0.00 9 8 0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 10 1 0.27 0.18 0.00 0.00 0.00 0.01 0.49 0.35 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.43 -0.52 0.00 0.00 0.00 0.00 -0.22 -0.18 0.00 13 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.05 0.04 0.00 14 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.20 -0.04 0.00 0.00 0.00 0.00 0.17 0.03 0.00 16 1 -0.47 0.20 0.00 0.00 0.00 0.02 0.65 -0.13 0.00 17 1 0.05 0.11 0.00 0.00 0.00 0.29 0.00 0.06 0.00 18 1 0.01 -0.10 0.02 0.14 0.63 0.17 0.04 -0.09 0.01 19 1 0.01 -0.10 -0.02 -0.14 -0.63 0.17 0.04 -0.09 -0.01 31 32 33 A' A' A' Frequencies -- 1211.3957 1263.3147 1286.2360 Red. masses -- 1.4004 4.1684 1.8252 Frc consts -- 1.2108 3.9196 1.7791 IR Inten -- 5.2912 68.8995 70.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.00 -0.01 0.08 0.00 0.04 0.00 0.00 2 8 0.07 -0.01 0.00 0.09 -0.14 0.00 -0.02 -0.01 0.00 3 6 0.06 0.00 0.00 -0.10 0.28 0.00 0.04 0.11 0.00 4 6 -0.03 -0.02 0.00 -0.12 -0.07 0.00 -0.04 0.01 0.00 5 6 -0.03 -0.02 0.00 0.18 0.03 0.00 0.06 -0.12 0.00 6 6 0.02 -0.01 0.00 -0.03 0.10 0.00 0.05 0.02 0.00 7 6 -0.04 0.01 0.00 0.05 -0.13 0.00 -0.15 0.04 0.00 8 6 -0.02 0.01 0.00 0.21 0.05 0.00 0.00 -0.06 0.00 9 8 0.01 0.00 0.00 -0.13 -0.05 0.00 0.00 -0.05 0.00 10 1 -0.01 -0.02 0.00 0.09 0.12 0.00 0.52 0.35 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.14 0.00 -0.55 -0.49 0.00 0.41 0.42 0.00 13 6 0.01 0.01 0.00 -0.04 -0.04 0.00 0.02 0.03 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 15 1 0.04 0.01 0.00 -0.24 -0.02 0.00 -0.13 0.04 0.00 16 1 -0.22 0.02 0.00 -0.16 -0.06 0.00 -0.34 0.08 0.00 17 1 0.15 0.70 0.00 -0.03 0.02 0.00 -0.04 -0.20 0.00 18 1 0.23 -0.34 0.09 0.10 -0.16 -0.01 -0.06 0.05 -0.04 19 1 0.23 -0.34 -0.09 0.10 -0.16 0.01 -0.06 0.05 0.04 34 35 36 A' A' A' Frequencies -- 1313.0133 1401.8075 1412.0679 Red. masses -- 3.7517 2.3274 1.7555 Frc consts -- 3.8108 2.6947 2.0624 IR Inten -- 352.6376 12.6749 33.2379 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 0.03 0.00 0.01 -0.02 0.00 2 8 -0.08 0.05 0.00 0.03 -0.02 0.00 -0.04 0.01 0.00 3 6 0.16 -0.05 0.00 -0.10 -0.03 0.00 0.13 0.05 0.00 4 6 0.06 -0.09 0.00 0.09 -0.04 0.00 -0.06 -0.05 0.00 5 6 -0.17 -0.03 0.00 0.05 0.19 0.00 -0.03 0.01 0.00 6 6 -0.15 -0.04 0.00 -0.03 -0.13 0.00 0.10 0.06 0.00 7 6 0.15 0.07 0.00 -0.02 -0.04 0.00 -0.09 -0.02 0.00 8 6 0.22 0.16 0.00 -0.07 0.12 0.00 0.02 -0.04 0.00 9 8 -0.15 -0.08 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 10 1 0.21 0.21 0.00 0.59 0.41 0.00 -0.11 -0.08 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 0.08 0.00 0.20 0.11 0.00 -0.15 -0.24 0.00 13 6 0.04 0.03 0.00 -0.08 -0.07 0.00 -0.05 -0.06 0.00 14 8 0.01 0.00 0.00 -0.01 0.04 0.00 -0.02 0.06 0.00 15 1 0.15 0.02 0.00 0.50 -0.15 0.00 0.88 -0.18 0.00 16 1 -0.76 0.07 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 17 1 0.06 0.05 0.00 -0.05 -0.09 0.00 0.04 0.04 0.00 18 1 -0.09 0.13 -0.01 0.03 -0.12 -0.03 -0.05 0.10 0.00 19 1 -0.09 0.13 0.01 0.03 -0.12 0.03 -0.05 0.10 0.00 37 38 39 A' A' A" Frequencies -- 1458.1449 1485.2499 1493.3778 Red. masses -- 1.9955 1.4025 1.0451 Frc consts -- 2.4998 1.8228 1.3732 IR Inten -- 52.3806 3.9478 10.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 0.09 0.00 0.00 0.00 -0.06 2 8 -0.02 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 -0.01 3 6 0.10 -0.02 0.00 0.09 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.06 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 5 6 -0.05 0.16 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 6 6 0.11 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 7 6 -0.11 -0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 8 6 0.00 0.08 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.24 0.16 0.00 0.00 -0.01 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 -0.06 -0.22 0.00 -0.09 -0.16 0.00 0.00 0.00 0.00 13 6 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 14 8 0.04 -0.05 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 15 1 -0.60 0.10 0.00 -0.19 0.04 0.00 0.00 0.00 0.00 16 1 0.29 -0.14 0.00 -0.07 -0.03 0.00 0.00 0.00 -0.02 17 1 0.15 0.30 0.00 -0.21 -0.46 0.00 0.00 0.00 0.72 18 1 -0.09 0.29 0.06 -0.02 -0.51 -0.22 0.36 -0.33 0.07 19 1 -0.09 0.29 -0.06 -0.02 -0.51 0.22 -0.36 0.33 0.07 40 41 42 A' A' A' Frequencies -- 1502.6564 1518.9433 1606.7856 Red. masses -- 1.1366 3.4784 6.0667 Frc consts -- 1.5121 4.7284 9.2282 IR Inten -- 86.4240 119.6667 105.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 2 8 0.02 -0.02 0.00 0.01 0.06 0.00 0.03 0.00 0.00 3 6 -0.02 0.04 0.00 -0.04 -0.21 0.00 -0.19 -0.22 0.00 4 6 0.02 0.00 0.00 -0.11 0.08 0.00 0.14 0.10 0.00 5 6 -0.01 -0.01 0.00 0.14 0.00 0.00 -0.10 -0.26 0.00 6 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.22 0.29 0.00 7 6 0.04 -0.01 0.00 -0.17 0.08 0.00 -0.09 -0.17 0.00 8 6 -0.05 -0.02 0.00 0.29 0.06 0.00 -0.03 0.27 0.00 9 8 0.02 0.00 0.00 -0.08 -0.01 0.00 0.00 -0.04 0.00 10 1 0.02 0.01 0.00 -0.22 -0.13 0.00 0.37 0.24 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 0.00 0.23 0.21 0.00 -0.37 -0.37 0.00 13 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.09 -0.02 0.00 14 8 0.00 0.00 0.00 -0.02 0.02 0.00 -0.06 0.03 0.00 15 1 0.02 0.00 0.00 0.06 -0.04 0.00 0.06 -0.01 0.00 16 1 -0.05 0.01 0.00 0.48 -0.05 0.00 -0.18 0.19 0.00 17 1 0.21 0.41 0.00 0.02 0.07 0.00 0.01 0.07 0.00 18 1 -0.51 -0.08 -0.35 -0.23 -0.28 -0.24 -0.01 -0.01 0.00 19 1 -0.51 -0.08 0.35 -0.23 -0.28 0.24 -0.01 -0.01 0.00 43 44 45 A' A' A' Frequencies -- 1627.7562 1758.6145 2874.1782 Red. masses -- 6.1669 10.0355 1.0823 Frc consts -- 9.6272 18.2865 5.2677 IR Inten -- 47.8202 331.1855 124.0400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.25 0.08 0.00 0.05 0.05 0.00 0.00 0.00 0.00 4 6 0.36 -0.10 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 5 6 -0.18 0.16 0.00 -0.03 0.11 0.00 0.00 0.00 0.00 6 6 0.12 -0.02 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 7 6 -0.24 0.11 0.00 0.03 0.01 0.00 0.00 0.00 0.00 8 6 0.23 -0.23 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 9 8 -0.01 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.31 -0.21 0.00 -0.01 -0.02 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 0.03 -0.14 0.00 0.08 0.03 0.00 0.00 0.00 0.00 13 6 0.02 -0.01 0.00 0.59 -0.39 0.00 0.01 0.08 0.00 14 8 0.01 0.00 0.00 -0.38 0.27 0.00 0.00 0.00 0.00 15 1 -0.17 0.02 0.00 -0.46 -0.18 0.00 -0.12 -0.99 0.00 16 1 -0.55 0.11 0.00 0.04 -0.05 0.00 0.01 0.01 0.00 17 1 0.04 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.08 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.08 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 46 47 48 A' A" A' Frequencies -- 3019.4864 3082.7170 3142.7970 Red. masses -- 1.0332 1.1072 1.1010 Frc consts -- 5.5502 6.1994 6.4071 IR Inten -- 42.3175 24.3766 13.4754 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.00 0.00 0.10 -0.09 0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 17 1 0.30 -0.12 0.00 0.00 0.00 0.02 0.88 -0.36 0.00 18 1 -0.32 -0.19 0.55 0.36 0.20 -0.57 0.09 0.06 -0.18 19 1 -0.32 -0.19 -0.55 -0.36 -0.20 -0.57 0.09 0.06 0.18 49 50 51 A' A' A' Frequencies -- 3189.5745 3209.8138 3754.1523 Red. masses -- 1.0892 1.0911 1.0648 Frc consts -- 6.5286 6.6236 8.8422 IR Inten -- 3.5014 3.9319 146.7672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.79 0.00 11 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.75 -0.66 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.21 -0.97 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 1 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 229.95786 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2332.377253585.620865906.47275 X 0.14197 0.98987 0.00000 Y 0.98987 -0.14197 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03714 0.02416 0.01466 Rotational constants (GHZ): 0.77378 0.50333 0.30555 Zero-point vibrational energy 357250.0 (Joules/Mol) 85.38480 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.82 137.70 187.29 193.10 240.75 (Kelvin) 248.74 312.70 347.30 415.21 444.94 510.30 519.19 590.80 689.56 764.16 768.22 834.47 848.83 1012.03 1066.45 1167.70 1220.16 1241.32 1320.62 1388.40 1469.75 1537.28 1651.28 1686.57 1725.63 1742.93 1817.63 1850.60 1889.13 2016.89 2031.65 2097.94 2136.94 2148.63 2161.98 2185.42 2311.80 2341.98 2530.25 4135.30 4344.36 4435.34 4521.78 4589.08 4618.20 5401.38 Zero-point correction= 0.136069 (Hartree/Particle) Thermal correction to Energy= 0.147610 Thermal correction to Enthalpy= 0.148554 Thermal correction to Gibbs Free Energy= 0.097380 Sum of electronic and zero-point Energies= -3108.889459 Sum of electronic and thermal Energies= -3108.877918 Sum of electronic and thermal Enthalpies= -3108.876974 Sum of electronic and thermal Free Energies= -3108.928148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.627 41.722 107.705 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.200 Rotational 0.889 2.981 32.269 Vibrational 90.849 35.760 33.236 Vibration 1 0.596 1.974 4.492 Vibration 2 0.603 1.952 3.540 Vibration 3 0.612 1.923 2.944 Vibration 4 0.613 1.919 2.885 Vibration 5 0.624 1.883 2.465 Vibration 6 0.626 1.876 2.404 Vibration 7 0.646 1.815 1.981 Vibration 8 0.658 1.777 1.793 Vibration 9 0.685 1.695 1.482 Vibration 10 0.699 1.656 1.366 Vibration 11 0.731 1.566 1.145 Vibration 12 0.735 1.553 1.118 Vibration 13 0.775 1.447 0.924 Vibration 14 0.836 1.296 0.712 Vibration 15 0.886 1.181 0.585 Vibration 16 0.889 1.175 0.578 Vibration 17 0.937 1.075 0.485 Vibration 18 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.161543D-44 -44.791712 -103.136728 Total V=0 0.624754D+18 17.795709 40.976135 Vib (Bot) 0.468456D-59 -59.329331 -136.610834 Vib (Bot) 1 0.350331D+01 0.544479 1.253710 Vib (Bot) 2 0.214614D+01 0.331658 0.763670 Vib (Bot) 3 0.156605D+01 0.194807 0.448559 Vib (Bot) 4 0.151736D+01 0.181089 0.416974 Vib (Bot) 5 0.120538D+01 0.081125 0.186797 Vib (Bot) 6 0.116455D+01 0.066158 0.152334 Vib (Bot) 7 0.911133D+00 -0.040418 -0.093066 Vib (Bot) 8 0.811795D+00 -0.090553 -0.208507 Vib (Bot) 9 0.663165D+00 -0.178378 -0.410731 Vib (Bot) 10 0.611723D+00 -0.213445 -0.491476 Vib (Bot) 11 0.518608D+00 -0.285160 -0.656606 Vib (Bot) 12 0.507642D+00 -0.294443 -0.677979 Vib (Bot) 13 0.430654D+00 -0.365872 -0.842451 Vib (Bot) 14 0.349178D+00 -0.456953 -1.052173 Vib (Bot) 15 0.300804D+00 -0.521716 -1.201295 Vib (Bot) 16 0.298423D+00 -0.525168 -1.209245 Vib (Bot) 17 0.262740D+00 -0.580474 -1.336591 Vib (Bot) 18 0.255705D+00 -0.592261 -1.363732 Vib (V=0) 0.181171D+04 3.258090 7.502028 Vib (V=0) 1 0.403882D+01 0.606254 1.395951 Vib (V=0) 2 0.270361D+01 0.431944 0.994589 Vib (V=0) 3 0.214394D+01 0.331212 0.762643 Vib (V=0) 4 0.209762D+01 0.321727 0.740803 Vib (V=0) 5 0.180497D+01 0.256470 0.590544 Vib (V=0) 6 0.176735D+01 0.247323 0.569481 Vib (V=0) 7 0.153931D+01 0.187326 0.431334 Vib (V=0) 8 0.145342D+01 0.162391 0.373920 Vib (V=0) 9 0.133053D+01 0.124026 0.285581 Vib (V=0) 10 0.129007D+01 0.110612 0.254694 Vib (V=0) 11 0.122039D+01 0.086497 0.199166 Vib (V=0) 12 0.121253D+01 0.083693 0.192710 Vib (V=0) 13 0.115990D+01 0.064419 0.148330 Vib (V=0) 14 0.110986D+01 0.045267 0.104231 Vib (V=0) 15 0.108351D+01 0.034833 0.080205 Vib (V=0) 16 0.108229D+01 0.034342 0.079075 Vib (V=0) 17 0.106483D+01 0.027280 0.062815 Vib (V=0) 18 0.106159D+01 0.025957 0.059769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.137065D+09 8.136928 18.735968 Rotational 0.251589D+07 6.400692 14.738138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052154 0.000000000 0.000198089 2 8 -0.000023852 0.000000000 -0.000190712 3 6 0.000059979 0.000000000 -0.000023652 4 6 0.000086413 0.000000000 -0.000042611 5 6 -0.000096489 0.000000000 -0.000004743 6 6 0.000047826 0.000000000 0.000013059 7 6 0.000042927 0.000000000 -0.000066334 8 6 -0.000260935 0.000000000 0.000204417 9 8 0.000230876 0.000000000 -0.000012414 10 1 -0.000004477 0.000000000 -0.000061127 11 35 -0.000010893 0.000000000 0.000104350 12 1 -0.000020414 0.000000000 0.000021204 13 6 -0.000062671 0.000000000 -0.000088282 14 8 0.000078386 0.000000000 0.000067692 15 1 -0.000013849 0.000000000 -0.000011996 16 1 -0.000013783 0.000000000 -0.000002578 17 1 -0.000001907 0.000000000 -0.000039565 18 1 0.000007508 0.000007761 -0.000032399 19 1 0.000007508 -0.000007761 -0.000032399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260935 RMS 0.000074483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235335 RMS 0.000043518 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 --- 0.00293 0.00675 0.01070 0.01133 0.01505 Eigenvalues --- 0.01726 0.01839 0.01952 0.02315 0.02523 Eigenvalues --- 0.02654 0.02891 0.03176 0.07576 0.08604 Eigenvalues --- 0.08640 0.11091 0.11549 0.12959 0.14085 Eigenvalues --- 0.15067 0.17351 0.17900 0.18426 0.18450 Eigenvalues --- 0.18509 0.18862 0.19147 0.21910 0.22248 Eigenvalues --- 0.22699 0.23688 0.28654 0.29654 0.30830 Eigenvalues --- 0.32878 0.32889 0.33787 0.34391 0.35630 Eigenvalues --- 0.36457 0.36805 0.39288 0.40839 0.44053 Eigenvalues --- 0.46448 0.47279 0.48540 0.51543 0.52464 Eigenvalues --- 0.82698 Angle between quadratic step and forces= 31.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020770 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.34D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69309 -0.00009 0.00000 -0.00050 -0.00050 2.69259 R2 2.05450 0.00001 0.00000 0.00005 0.00005 2.05455 R3 2.06547 0.00002 0.00000 0.00011 0.00011 2.06558 R4 2.06547 0.00002 0.00000 0.00011 0.00011 2.06558 R5 2.58623 0.00010 0.00000 0.00025 0.00025 2.58648 R6 2.61136 0.00002 0.00000 0.00001 0.00001 2.61137 R7 2.66307 0.00015 0.00000 0.00034 0.00034 2.66341 R8 2.64847 -0.00004 0.00000 -0.00012 -0.00012 2.64835 R9 2.04545 0.00000 0.00000 0.00000 0.00000 2.04544 R10 2.63358 0.00005 0.00000 0.00010 0.00010 2.63367 R11 2.78558 0.00002 0.00000 0.00006 0.00006 2.78564 R12 2.61414 0.00001 0.00000 -0.00001 -0.00001 2.61413 R13 2.04340 -0.00001 0.00000 -0.00003 -0.00003 2.04338 R14 2.63421 0.00003 0.00000 0.00011 0.00011 2.63431 R15 3.60318 0.00010 0.00000 0.00057 0.00057 3.60375 R16 2.54723 -0.00024 0.00000 -0.00059 -0.00059 2.54663 R17 1.83123 0.00005 0.00000 0.00013 0.00013 1.83136 R18 2.28691 0.00010 0.00000 0.00012 0.00012 2.28704 R19 2.09962 0.00001 0.00000 0.00002 0.00002 2.09964 A1 1.84881 0.00005 0.00000 0.00038 0.00038 1.84919 A2 1.93533 0.00002 0.00000 0.00025 0.00025 1.93558 A3 1.93533 0.00002 0.00000 0.00025 0.00025 1.93558 A4 1.91255 -0.00003 0.00000 -0.00025 -0.00025 1.91230 A5 1.91255 -0.00003 0.00000 -0.00025 -0.00025 1.91230 A6 1.91803 -0.00003 0.00000 -0.00036 -0.00036 1.91767 A7 2.06435 0.00008 0.00000 0.00031 0.00031 2.06466 A8 2.20403 -0.00004 0.00000 -0.00014 -0.00014 2.20389 A9 1.97847 0.00004 0.00000 -0.00001 -0.00001 1.97846 A10 2.10069 0.00000 0.00000 0.00015 0.00015 2.10084 A11 2.08822 -0.00002 0.00000 -0.00011 -0.00011 2.08811 A12 2.11219 0.00000 0.00000 -0.00010 -0.00010 2.11209 A13 2.08277 0.00002 0.00000 0.00021 0.00021 2.08299 A14 2.10015 0.00005 0.00000 0.00014 0.00014 2.10029 A15 2.08010 -0.00005 0.00000 -0.00016 -0.00016 2.07994 A16 2.10294 0.00000 0.00000 0.00002 0.00002 2.10296 A17 2.08962 0.00000 0.00000 -0.00006 -0.00006 2.08956 A18 2.08030 0.00003 0.00000 0.00026 0.00026 2.08055 A19 2.11327 -0.00003 0.00000 -0.00019 -0.00019 2.11308 A20 2.10771 -0.00001 0.00000 0.00011 0.00011 2.10782 A21 2.09790 0.00001 0.00000 0.00003 0.00003 2.09793 A22 2.07757 0.00000 0.00000 -0.00014 -0.00014 2.07743 A23 2.07998 -0.00001 0.00000 -0.00023 -0.00023 2.07976 A24 2.09404 0.00001 0.00000 0.00006 0.00006 2.09410 A25 2.10917 0.00000 0.00000 0.00016 0.00016 2.10933 A26 1.88501 -0.00007 0.00000 -0.00024 -0.00024 1.88477 A27 2.18553 -0.00003 0.00000 -0.00010 -0.00010 2.18542 A28 1.99707 0.00000 0.00000 -0.00002 -0.00002 1.99705 A29 2.10059 0.00003 0.00000 0.00012 0.00012 2.10072 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06792 0.00001 0.00000 0.00006 0.00006 -1.06787 D3 1.06792 -0.00001 0.00000 -0.00006 -0.00006 1.06787 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.545851D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 -DE/DX = -0.0001 ! ! R2 R(1,17) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,18) 1.093 -DE/DX = 0.0 ! ! R4 R(1,19) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3686 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4092 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4015 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0824 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0001 ! ! R11 R(5,13) 1.4741 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3833 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0813 -DE/DX = 0.0 ! ! R14 R(7,8) 1.394 -DE/DX = 0.0 ! ! R15 R(7,11) 1.9067 -DE/DX = 0.0001 ! ! R16 R(8,9) 1.3479 -DE/DX = -0.0002 ! ! R17 R(9,10) 0.969 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2102 -DE/DX = 0.0001 ! ! R19 R(13,15) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,17) 105.9292 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8862 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.8862 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.5811 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.5811 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.8952 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2787 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 126.2816 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.3577 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3606 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6465 -DE/DX = 0.0 ! ! A12 A(3,4,16) 121.0193 -DE/DX = 0.0 ! ! A13 A(5,4,16) 119.3342 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.3295 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.1808 -DE/DX = 0.0 ! ! A16 A(6,5,13) 120.4898 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.7264 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.1922 -DE/DX = 0.0 ! ! A19 A(7,6,12) 121.0814 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.7628 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.201 -DE/DX = 0.0 ! ! A22 A(8,7,11) 119.0362 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.1742 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.9795 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.8463 -DE/DX = 0.0 ! ! A26 A(8,9,10) 108.0034 -DE/DX = -0.0001 ! ! A27 A(5,13,14) 125.2215 -DE/DX = 0.0 ! ! A28 A(5,13,15) 114.4235 -DE/DX = 0.0 ! ! A29 A(14,13,15) 120.355 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) -61.1876 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.1876 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,16) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,16) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 180.0 -DE/DX = 0.0 ! ! D16 D(16,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(16,4,5,13) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 0.0 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(6,5,13,15) 180.0 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) 180.0 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C8H7Br1O3\ZDANOVSKAIA\2 7-Aug-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\3-​bromo-​4-​hydroxy-​5-​methoxy-benzalde hyde\\0,1\C,-0.0217429563,0.,-0.0090331845\O,0.0147336964,0.,1.4156227 03\C,1.2361731417,0.,2.0329379344\C,2.468451961,0.,1.4075959604\C,3.63 78632415,0.,2.1800634011\C,3.5620665111,0.,3.5716300542\C,2.3252363993 ,0.,4.1912221498\C,1.1512638908,0.,3.4396121379\O,-0.0547838424,0.,4.0 415871637\H,-0.734340595,0.,3.3507540999\Br,2.2057672313,0.,6.09419572 28\H,4.4759668227,0.,4.1495967395\C,4.9468919573,0.,1.5023377623\O,6.0 212482885,0.,2.0593850274\H,4.8897397216,0.,0.3927365333\H,2.546085562 4,0.,0.3279805723\H,-1.0744851358,0.,-0.2805557115\H,0.4602719972,0.89 4758413,-0.4111712194\H,0.4602719972,-0.894758413,-0.4111712194\\Versi on=EM64L-G09RevD.01\State=1-A'\HF=-3109.0255283\RMSD=4.559e-09\RMSF=7. 448e-05\ZeroPoint=0.1360693\Thermal=0.1476101\Dipole=-1.7258901,0.,-1. 7204773\DipoleDeriv=0.2562912,0.,0.0287962,0.,0.3064062,0.,0.3835829,0 .,0.9802654,-1.1367957,0.,-0.7360113,0.,-0.2547025,0.,-0.7268627,0.,-1 .2927545,0.8761359,0.,0.7977632,0.,0.0567877,0.,1.0084242,0.,0.3956046 ,0.1515848,0.,-0.2726058,0.,-0.1364912,0.,0.1164754,0.,-0.0840579,-0.8 1259,0.,0.4536362,0.,-0.0445114,0.,0.4925259,0.,-0.3402489,0.054399,0. ,-0.1001564,0.,-0.0540076,0.,-0.1564792,0.,-0.1657741,-0.3353011,0.,0. 0924158,0.,-0.0813587,0.,-0.197409,0.,1.1447858,1.2902098,0.,-0.400598 8,0.,0.1122128,0.,-0.7341823,0.,-0.0759153,-1.5077147,0.,0.4220215,0., -0.3081517,0.,0.460762,0.,-0.3753796,0.4387907,0.,-0.0487559,0.,0.3072 894,0.,0.0080681,0.,0.2771473,0.0029887,0.,0.0249494,0.,-0.0310316,0., 0.0541645,0.,-0.5818384,0.0952988,0.,-0.049573,0.,0.1259353,0.,-0.0288 531,0.,0.0780798,2.0601272,0.,-0.4337007,0.,0.1672624,0.,-0.2257612,0. ,0.8831152,-1.5657123,0.,0.1621633,0.,-0.3315956,0.,-0.3198458,0.,-0.4 286985,0.0193178,0.,-0.054629,0.,0.0645294,0.,0.0299014,0.,-0.2932311, 0.1082664,0.,0.0297602,0.,0.140072,0.,-0.018996,0.,-0.0481122,-0.08825 38,0.,-0.0917652,0.,0.0955045,0.,-0.0300716,0.,0.0221377,0.0464786,-0. 0850746,0.0881452,-0.0482468,-0.0670748,0.0661317,-0.0577217,0.0062904 ,-0.0475627,0.0464786,0.0850746,0.0881452,0.0482468,-0.0670748,-0.0661 317,-0.0577217,-0.0062904,-0.0475627\Polar=161.7575324,0.0000004,73.93 22927,-3.5673133,0.,168.3439476\PG=CS [SG(C8H5Br1O3),X(H2)]\NImag=0\\0 .61968932,0.,0.57061575,0.00298184,0.,0.43490316,-0.08666192,0.,-0.007 01201,0.37792241,0.,-0.05711206,0.,0.,0.06563644,0.02724264,0.,-0.2083 2982,0.10071117,0.,0.47853377,-0.00664480,0.,-0.01929367,-0.24170767,0 .,-0.07751086,0.69972042,0.,-0.00459139,0.,0.,-0.03893594,0.,0.,0.1382 0349,-0.04337129,0.,-0.02993217,-0.04178500,0.,-0.13711624,-0.04131631 ,0.,0.66167879,-0.00140323,0.,0.00354431,-0.04395171,0.,0.00868634,-0. 28330758,0.,0.05254369,0.66734476,0.,-0.00070133,0.,0.,0.00515279,0.,0 .,-0.05870884,0.,0.,0.12432047,-0.00246278,0.,0.00604134,-0.02182197,0 .,0.01519998,0.11768675,0.,-0.18555928,-0.01681397,0.,0.72764161,0.000 38563,0.,0.00238150,-0.00201507,0.,-0.00166892,-0.05794345,0.,0.022587 00,-0.23912757,0.,-0.11132206,0.62933078,0.,0.00014641,0.,0.,0.0067382 7,0.,0.,0.00552736,0.,0.,-0.05910709,0.,0.,0.13271039,-0.00066043,0.,- 0.00179485,0.00267200,0.,-0.00548431,-0.01844731,0.,0.05553997,-0.0693 1783,0.,-0.18070615,0.02697505,0.,0.67596646,0.00003120,0.,0.00202393, -0.00764382,0.,-0.00495930,-0.00972517,0.,0.02509290,0.02649434,0.,-0. 02422649,-0.11647049,0.,-0.02603149,0.72750721,0.,0.00033851,0.,0.,-0. 00140816,0.,0.,-0.00043528,0.,0.,0.00787660,0.,0.,-0.06496940,0.,0.,0. 13287366,-0.00015243,0.,0.00068574,0.00097721,0.,0.00201925,0.02707817 ,0.,-0.04307922,-0.05936308,0.,-0.03613748,0.02036987,0.,-0.31025713,0 .03765668,0.,0.67002868,0.00025051,0.,-0.00094946,0.00735752,0.,0.0088 6600,0.02959225,0.,-0.06920057,-0.05434828,0.,-0.00912957,0.00965271,0 .,0.08011787,-0.29683510,0.,0.05465659,0.64703803,0.,0.00086883,0.,0., 0.00408126,0.,0.,0.00233959,0.,0.,-0.00117961,0.,0.,0.00884514,0.,0.,- 0.05624692,0.,0.,0.10433348,-0.00111882,0.,-0.00221236,0.00649101,0.,- 0.00110121,-0.02638017,0.,-0.02773747,0.00059172,0.,-0.00023420,0.0263 8034,0.,-0.02274469,0.11045631,0.,-0.14862427,-0.00454011,0.,0.4883933 5,-0.00747061,0.,0.00300227,-0.02415386,0.,-0.05191423,-0.10004679,0., 0.04918397,0.01867662,0.,0.03436262,0.00025763,0.,-0.02979364,-0.05734 468,0.,0.01716881,-0.23937278,0.,-0.12591111,0.73234075,0.,0.00201430, 0.,0.,0.00794076,0.,0.,-0.06793425,0.,0.,0.00239861,0.,0.,-0.00305147, 0.,0.,0.00142729,0.,0.,-0.05859998,0.,0.,0.14467775,0.00079032,0.,0.00 397458,-0.02142931,0.,-0.04458017,-0.02954203,0.,-0.26522857,0.0764367 6,0.,-0.01544030,-0.02716501,0.,-0.04680991,-0.02509464,0.,0.06368041, -0.06287312,0.,-0.17235811,0.02128836,0.,0.66121278,0.00207220,0.,-0.0 0103145,0.01255264,0.,-0.00575768,-0.03432335,0.,0.02171671,0.00887450 ,0.,-0.00297749,-0.01173366,0.,0.00782823,0.00514566,0.,-0.00816306,-0 .05940679,0.,0.01734991,-0.26948611,0.,0.11075312,0.59518944,0.,0.0005 7019,0.,0.,-0.00329211,0.,0.,0.01066170,0.,0.,0.00556438,0.,0.,-0.0003 7431,0.,0.,0.00359131,0.,0.,0.00581904,0.,0.,-0.04224992,0.,0.,0.03000 028,0.00199627,0.,0.00149856,0.00258889,0.,-0.00175034,0.04883028,0.,- 0.02938262,-0.00862166,0.,-0.00504378,0.00505062,0.,0.00029983,-0.0030 1875,0.,-0.00620936,-0.01707693,0.,0.01663985,0.05898228,0.,-0.1561329 1,0.11161272,0.,0.45824429,0.00105311,0.,0.00083873,-0.00087593,0.,-0. 00160439,-0.00010328,0.,-0.00063270,-0.00165258,0.,-0.00097914,0.00125 900,0.,-0.00043649,-0.00103986,0.,-0.00117573,-0.00242218,0.,0.0040055 0,-0.04310694,0.,-0.02760657,-0.25156045,0.,-0.19648745,0.29879634,0., -0.00131157,0.,0.,-0.00111527,0.,0.,0.00134992,0.,0.,-0.00045689,0.,0. ,-0.00030462,0.,0.,0.00184719,0.,0.,0.00118184,0.,0.,-0.00230738,0.,0. ,-0.00728788,0.,0.,0.00825172,-0.00258424,0.,-0.00274280,-0.00205796,0 .,0.00038003,0.01118971,0.,0.00089802,-0.00250695,0.,-0.00002737,0.001 55421,0.,-0.00115196,-0.00101938,0.,0.00141809,0.00615720,0.,-0.002353 21,0.01301237,0.,0.01696601,-0.24632309,0.,-0.28265795,0.22359725,0.,0 .26769651,-0.00016118,0.,0.00007393,0.00000530,0.,-0.00134980,-0.00279 867,0.,0.00073859,0.00033418,0.,0.00024713,-0.00258933,0.,-0.00046593, 0.00141246,0.,0.02354218,-0.03097552,0.,0.00663025,0.00202565,0.,-0.01 674842,0.00046921,0.,-0.00377164,0.00002466,0.,-0.00073645,0.03095533, 0.,-0.00021168,0.,0.,0.00006264,0.,0.,0.00364835,0.,0.,-0.00072841,0., 0.,0.00423032,0.,0.,0.00297616,0.,0.,-0.01833374,0.,0.,0.00417793,0.,0 .,-0.00221558,0.,0.,-0.00002146,0.,0.,0.00906716,-0.00029725,0.,0.0006 6637,-0.00071759,0.,-0.00248628,-0.00359848,0.,0.00524560,0.00067621,0 .,-0.00217959,0.00442982,0.,0.00318506,0.00405339,0.,-0.03248541,0.001 35226,0.,-0.13352161,0.00652713,0.,-0.03681540,-0.00140578,0.,0.002963 44,0.00066943,0.,-0.00024746,-0.00971571,0.,0.19639201,0.00001742,0.,- 0.00009078,0.00028168,0.,0.00005991,-0.00036300,0.,0.00089290,0.000993 15,0.,0.00123547,0.00670821,0.,-0.00096177,-0.25893363,0.,-0.12888770, -0.01894634,0.,-0.01402373,-0.00183637,0.,0.00290588,-0.00108536,0.,-0 .00076526,-0.00019365,0.,0.00026476,0.00113782,0.,-0.00104680,0.272965 09,0.,-0.00006012,0.,0.,-0.00031324,0.,0.,-0.00098521,0.,0.,0.00538261 ,0.,0.,0.00412819,0.,0.,-0.03729374,0.,0.,0.00331796,0.,0.,0.00576622, 0.,0.,0.00023496,0.,0.,-0.00016175,0.,0.,-0.00248925,0.,0.,0.02561665, -0.00002510,0.,-0.00015171,0.00007598,0.,0.00031100,0.00067610,0.,-0.0 0061271,0.00176395,0.,-0.00508167,-0.02686229,0.,-0.01277666,-0.131085 05,0.,-0.13957331,0.01484355,0.,0.00995785,0.00209945,0.,-0.00153954,0 .00108501,0.,0.00061883,0.00026632,0.,-0.00011258,0.00072953,0.,0.0009 4984,0.13972266,0.,0.14645824,-0.00002169,0.,-0.00220170,0.00238240,0. ,0.00406102,-0.00075754,0.,-0.01087093,-0.04377528,0.,0.00323790,-0.14 652515,0.,0.03405510,-0.00648918,0.,0.02803754,0.01249633,0.,0.0026649 2,-0.01160393,0.,0.00186078,0.01079781,0.,-0.00351303,-0.00132260,0.,- 0.00128707,0.00040713,0.,-0.00300445,-0.00047571,0.,-0.00331711,0.8104 0613,0.,-0.00007792,0.,0.,0.00118890,0.,0.,0.00560066,0.,0.,-0.0010286 6,0.,0.,-0.07007613,0.,0.,0.00246341,0.,0.,0.00611914,0.,0.,-0.0007688 9,0.,0.,-0.00022572,0.,0.,-0.00003791,0.,0.,0.00031785,0.,0.,-0.004195 36,0.,0.,0.18544791,-0.00001353,0.,0.00236298,-0.00409508,0.,-0.002139 98,-0.00542360,0.,0.00195456,-0.01441081,0.,0.01414200,0.06742399,0.,- 0.15267697,0.03502975,0.,-0.01635676,-0.00038019,0.,-0.00637186,0.0010 5153,0.,-0.00526892,-0.00385728,0.,0.00148672,0.00044430,0.,0.00038415 ,0.00078951,0.,-0.00151053,0.00025807,0.,-0.00046309,0.17581435,0.,0.6 6956962,0.00012341,0.,0.00181342,-0.00335210,0.,-0.00224272,-0.0012225 3,0.,0.00500234,0.00486587,0.,0.00917489,-0.08077074,0.,-0.00491681,0. 00360660,0.,-0.01155511,-0.00452580,0.,-0.00351357,0.00553531,0.,-0.00 325568,-0.00645572,0.,0.00247792,0.00088066,0.,0.00057505,-0.00007549, 0.,0.00156166,-0.00038063,0.,0.00117704,-0.56741313,0.,-0.25963946,0.6 5760164,0.,0.00002181,0.,0.,-0.00055819,0.,0.,-0.00135761,0.,0.,0.0036 4760,0.,0.,0.01734008,0.,0.,-0.00027325,0.,0.,-0.00068968,0.,0.,0.0000 7974,0.,0.,0.00009386,0.,0.,-0.00001968,0.,0.,0.00011934,0.,0.,-0.0001 3415,0.,0.,-0.06238262,0.,0.,0.02414099,0.00005876,0.,-0.00043555,0.00 071671,0.,0.00027187,0.00077602,0.,0.00170544,0.00567994,0.,-0.0008570 3,-0.00686070,0.,0.03154106,0.00179663,0.,-0.00631263,-0.00324274,0.,0 .00141152,0.00247774,0.,0.00058062,-0.00121452,0.,0.00062321,0.0002085 1,0.,0.00014013,-0.00009598,0.,0.00071427,0.00048669,0.,0.00224711,-0. 25215345,0.,-0.24859482,0.29659326,0.,0.23909884,-0.00001232,0.,0.0001 0889,-0.00016968,0.,-0.00011895,0.00026381,0.,-0.00036418,0.00116150,0 .,0.00200870,0.00179280,0.,0.02488824,-0.00515743,0.,0.00159950,0.0010 7492,0.,0.00110656,-0.00025322,0.,-0.00013559,0.00018011,0.,-0.0001121 7,-0.00002236,0.,-0.00001504,-0.00026782,0.,0.00043509,-0.00005964,0., 0.00011832,-0.05819476,0.,0.01065126,-0.00954074,0.,-0.04665860,0.0693 9521,0.,0.00001417,0.,0.,0.00000157,0.,0.,-0.00027300,0.,0.,-0.0011718 5,0.,0.,0.01633336,0.,0.,0.00242117,0.,0.,-0.00085227,0.,0.,0.00056216 ,0.,0.,-0.00022878,0.,0.,0.00001837,0.,0.,-0.00030107,0.,0.,0.00036670 ,0.,0.,-0.05820583,0.,0.,0.01916205,0.,0.,0.02208975,0.00005380,0.,-0. 00057152,0.00064680,0.,0.00069661,0.00054176,0.,-0.00033052,-0.0014015 3,0.,0.00050623,-0.00164839,0.,-0.01698281,0.00361088,0.,0.00032523,-0 .00056335,0.,-0.00015099,-0.00073067,0.,0.00057045,0.00088632,0.,-0.00 011470,-0.00007168,0.,-0.00014061,0.00024060,0.,-0.00039830,-0.0004713 9,0.,0.00033719,0.02204892,0.,-0.25583231,-0.03168711,0.,-0.02236557,0 .00727112,0.,0.29358636,-0.00167333,0.,0.00086982,0.00169754,0.,-0.002 25744,0.00461522,0.,0.02897579,-0.06126175,0.,0.01984968,0.00813196,0. ,-0.02469929,-0.00449730,0.,-0.00254704,-0.00137269,0.,0.00002984,-0.0 0455091,0.,0.00080467,-0.00064514,0.,0.00173081,0.00032128,0.,0.000268 73,0.00009854,0.,0.00005698,0.00019356,0.,-0.00124928,0.00014317,0.,-0 .00364404,0.00101923,0.,0.00143166,-0.00019105,0.,0.00127762,0.0591520 6,0.,-0.00021816,0.,0.,-0.00316503,0.,0.,0.00425855,0.,0.,-0.03146936, 0.,0.,0.00181410,0.,0.,0.00496546,0.,0.,-0.00094388,0.,0.,0.00601274,0 .,0.,-0.00058753,0.,0.,0.00019824,0.,0.,-0.00029467,0.,0.,0.00081547,0 .,0.,-0.00420804,0.,0.,0.00081208,0.,0.,0.00008181,0.,0.,0.02247109,-0 .00155345,0.,-0.00069965,-0.00069485,0.,-0.00028808,-0.00018306,0.,-0. 01069304,0.02238706,0.,-0.33287385,0.00004995,0.,-0.01472849,-0.003212 56,0.,-0.00004167,0.00001759,0.,0.00075480,0.00177554,0.,0.00092008,0. 00029843,0.,-0.00063164,-0.00017921,0.,-0.00011597,0.00006462,0.,-0.00 013233,0.00042707,0.,-0.00065678,0.00394335,0.,-0.00001579,-0.00103470 ,0.,0.00014097,-0.00074998,0.,0.00070640,-0.01951686,0.,0.35786010,-0. 31196045,0.,-0.06220016,0.00266885,0.,-0.00269289,0.00203836,0.,0.0011 0270,-0.00022130,0.,0.00040132,0.00017287,0.,-0.00007813,-0.00005341,0 .,-0.00015894,-0.00009402,0.,0.00009663,-0.00011406,0.,0.00016107,0.00 015565,0.,-0.00017949,-0.00011667,0.,0.00008509,0.00000601,0.,-0.00007 960,0.00001038,0.,-0.00002446,0.00021803,0.,-0.00000374,-0.00016936,0. ,-0.00004605,0.00001450,0.,-0.00000613,0.00016870,0.,-0.00040587,0.329 87651,0.,-0.05116519,0.,0.,0.00038862,0.,0.,0.00040644,0.,0.,0.0003306 0,0.,0.,0.00016204,0.,0.,-0.00004011,0.,0.,-0.00001107,0.,0.,0.0003253 1,0.,0.,-0.00014264,0.,0.,0.00018053,0.,0.,-0.00002649,0.,0.,-0.000027 56,0.,0.,0.00003650,0.,0.,-0.00001109,0.,0.,-0.00000410,0.,0.,-0.00044 856,0.,0.,0.04662510,-0.04803188,0.,-0.05624525,-0.04108519,0.,-0.0247 4828,0.00263137,0.,-0.00509403,0.00104037,0.,-0.00066493,-0.00056645,0 .,0.00023887,-0.00008952,0.,0.00015170,0.00051150,0.,-0.00021948,-0.00 234327,0.,-0.00045490,0.00042601,0.,0.00008249,-0.00023649,0.,-0.00020 468,-0.00008479,0.,-0.00018652,-0.00000361,0.,0.00004028,0.00014469,0. ,-0.00023646,-0.00012055,0.,0.00005130,-0.00002006,0.,0.00005840,-0.00 007450,0.,0.00068226,0.06780450,0.,0.07788586,-0.10380663,-0.09577092, 0.03757030,0.00283172,0.00307453,0.00122504,0.00135689,0.00144021,-0.0 0014780,0.00015219,0.00022302,0.00076451,-0.00025807,-0.00043859,-0.00 036368,-0.00000371,-0.00004829,0.00045828,0.00041861,-0.00006744,-0.00 015774,0.00025215,-0.00026236,-0.00057529,-0.00037032,0.00008092,0.000 13829,0.00004073,-0.00006908,-0.00008709,-0.00000415,0.00001452,0.0000 5184,-0.00001648,0.00007114,0.00000269,-0.00013602,0.00003121,0.000002 49,0.00013676,0.00000156,0.00002306,-0.00000692,-0.00000079,0.00000122 ,-0.00067454,0.00096490,-0.00071654,-0.01130030,-0.02605035,0.01004894 ,0.10426979,-0.09472312,-0.22957027,0.06957835,0.00321093,0.00735437,0 .00451450,-0.00115662,0.00061272,-0.00059515,-0.00072566,-0.00006080,0 .00096607,0.00036558,-0.00004632,-0.00034283,0.00007307,-0.00005696,-0 .00004536,-0.00012677,-0.00002456,-0.00006283,0.00028986,-0.00023546,0 .00029732,0.00009340,0.00003436,-0.00015195,0.00001937,-0.00000169,-0. 00013409,0.00002145,0.00001131,-0.00004320,-0.00000172,0.00001580,-0.0 0005452,0.00001119,0.00001636,0.00024871,-0.00003322,0.00000436,-0.000 11132,0.00002922,-0.00000711,-0.00007392,0.00047759,-0.00004716,-0.000 46394,0.00078005,0.00171084,-0.00153366,0.10410060,0.24050692,0.033573 79,0.06445130,-0.07350852,0.01290960,0.02849523,-0.03469390,0.00614267 ,0.00119423,0.00387175,-0.00045726,-0.00020519,0.00063723,-0.00055426, -0.00026096,-0.00032865,-0.00049165,0.00001046,0.00038407,0.00071674,- 0.00011526,0.00023604,-0.00011959,-0.00056575,-0.00163811,-0.00061306, -0.00009576,-0.00026697,-0.00031009,0.00036109,0.00093584,-0.00004381, 0.00004786,-0.00007658,-0.00000118,0.00002668,0.00002386,0.00023959,0. 00001383,-0.00021627,-0.00020493,-0.00000507,0.00001963,-0.00000654,0. 00000321,0.00005024,-0.00065358,0.00064407,-0.00009366,-0.00188792,-0. 00631846,0.00443169,-0.04293327,-0.07983685,0.09381114,-0.10380663,0.0 9577092,0.03757030,0.00283172,-0.00307453,0.00122504,0.00135689,-0.001 44021,-0.00014780,0.00015219,-0.00022302,0.00076451,-0.00025807,0.0004 3859,-0.00036368,-0.00000371,0.00004829,0.00045828,0.00041861,0.000067 44,-0.00015774,0.00025215,0.00026236,-0.00057529,-0.00037032,-0.000080 92,0.00013829,0.00004073,0.00006908,-0.00008709,-0.00000415,-0.0000145 2,0.00005184,-0.00001648,-0.00007114,0.00000269,-0.00013602,-0.0000312 1,0.00000249,0.00013676,-0.00000156,0.00002306,-0.00000692,0.00000079, 0.00000122,-0.00067454,-0.00096490,-0.00071654,-0.01130030,0.02605035, 0.01004894,0.00711830,-0.01270523,-0.00530525,0.10426979,0.09472312,-0 .22957027,-0.06957835,-0.00321093,0.00735437,-0.00451450,0.00115662,0. 00061272,0.00059515,0.00072566,-0.00006080,-0.00096607,-0.00036558,-0. 00004632,0.00034283,-0.00007307,-0.00005696,0.00004536,0.00012677,-0.0 0002456,0.00006283,-0.00028986,-0.00023546,-0.00029732,-0.00009340,0.0 0003436,0.00015195,-0.00001937,-0.00000169,0.00013409,-0.00002145,0.00 001131,0.00004320,0.00000172,0.00001580,0.00005452,-0.00001119,0.00001 636,-0.00024871,0.00003322,0.00000436,0.00011132,-0.00002922,-0.000007 11,0.00007392,-0.00047759,-0.00004716,0.00046395,-0.00078005,0.0017108 4,0.00153366,0.01270523,-0.02021672,-0.00784466,-0.10410060,0.24050692 ,0.03357379,-0.06445130,-0.07350851,0.01290960,-0.02849523,-0.03469390 ,0.00614267,-0.00119423,0.00387175,-0.00045726,0.00020519,0.00063723,- 0.00055426,0.00026096,-0.00032865,-0.00049165,-0.00001046,0.00038407,0 .00071674,0.00011526,0.00023604,-0.00011959,0.00056575,-0.00163811,-0. 00061306,0.00009576,-0.00026697,-0.00031009,-0.00036109,0.00093583,-0. 00004381,-0.00004786,-0.00007658,-0.00000118,-0.00002668,0.00002386,0. 00023959,-0.00001383,-0.00021627,-0.00020493,0.00000507,0.00001963,-0. 00000654,-0.00000321,0.00005024,-0.00065358,-0.00064407,-0.00009366,-0 .00188792,0.00631846,0.00443169,-0.00530525,0.00784466,0.00642117,-0.0 4293327,0.07983685,0.09381114\\0.00005215,0.,-0.00019809,0.00002385,0. ,0.00019071,-0.00005998,0.,0.00002365,-0.00008641,0.,0.00004261,0.0000 9649,0.,0.00000474,-0.00004783,0.,-0.00001306,-0.00004293,0.,0.0000663 3,0.00026094,0.,-0.00020442,-0.00023088,0.,0.00001241,0.00000448,0.,0. 00006113,0.00001089,0.,-0.00010435,0.00002041,0.,-0.00002120,0.0000626 7,0.,0.00008828,-0.00007839,0.,-0.00006769,0.00001385,0.,0.00001200,0. 00001378,0.,0.00000258,0.00000191,0.,0.00003957,-0.00000751,-0.0000077 6,0.00003240,-0.00000751,0.00000776,0.00003240\\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 2 hours 34 minutes 13.4 seconds. File lengths (MBytes): RWF= 281 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 27 14:39:38 2017.