Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/700540/Gau-14459.inp" -scrdir="/scratch/webmo-13362/700540/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14460. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-Mar-2022 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------- C6H5O2NBr(+1) para-nitro arenium from bromobenzene Cs ----------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 6 A6 1 D5 0 Br 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 3 A9 4 D8 0 N 1 B11 2 A10 3 D9 0 O 12 B12 1 A11 2 D10 0 O 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.51597 B2 1.32371 B3 1.40954 B4 1.40954 B5 1.32371 B6 1.07631 B7 1.08087 B8 1.85281 B9 1.08087 B10 1.07631 B11 1.53732 B12 1.18558 B13 1.18558 B14 1.10242 A1 121.92948 A2 120.38029 A3 122.05518 A4 120.38029 A5 123.90609 A6 119.47603 A7 118.95188 A8 119.8804 A9 123.90609 A10 109.2242 A11 117.68586 A12 117.68586 A13 109.05059 D1 0.7006 D2 -2.41898 D3 2.41898 D4 174.71521 D5 -174.79999 D6 -179.93707 D7 -176.49451 D8 -174.71521 D9 122.83625 D10 -152.7589 D11 28.36897 D12 -120.77533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 estimate D2E/DX2 ! ! R2 R(1,6) 1.516 estimate D2E/DX2 ! ! R3 R(1,12) 1.5373 estimate D2E/DX2 ! ! R4 R(1,15) 1.1024 estimate D2E/DX2 ! ! R5 R(2,3) 1.3237 estimate D2E/DX2 ! ! R6 R(2,11) 1.0763 estimate D2E/DX2 ! ! R7 R(3,4) 1.4095 estimate D2E/DX2 ! ! R8 R(3,10) 1.0809 estimate D2E/DX2 ! ! R9 R(4,5) 1.4095 estimate D2E/DX2 ! ! R10 R(4,9) 1.8528 estimate D2E/DX2 ! ! R11 R(5,6) 1.3237 estimate D2E/DX2 ! ! R12 R(5,8) 1.0809 estimate D2E/DX2 ! ! R13 R(6,7) 1.0763 estimate D2E/DX2 ! ! R14 R(12,13) 1.1856 estimate D2E/DX2 ! ! R15 R(12,14) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.2766 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.2242 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.0506 estimate D2E/DX2 ! ! A4 A(6,1,12) 109.2242 estimate D2E/DX2 ! ! A5 A(6,1,15) 109.0506 estimate D2E/DX2 ! ! A6 A(12,1,15) 106.8108 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9295 estimate D2E/DX2 ! ! A8 A(1,2,11) 114.023 estimate D2E/DX2 ! ! A9 A(3,2,11) 123.9061 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3803 estimate D2E/DX2 ! ! A11 A(2,3,10) 119.476 estimate D2E/DX2 ! ! A12 A(4,3,10) 119.8804 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.0552 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.9519 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.9519 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.3803 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.8804 estimate D2E/DX2 ! ! A18 A(6,5,8) 119.476 estimate D2E/DX2 ! ! A19 A(1,6,5) 121.9295 estimate D2E/DX2 ! ! A20 A(1,6,7) 114.023 estimate D2E/DX2 ! ! A21 A(5,6,7) 123.9061 estimate D2E/DX2 ! ! A22 A(1,12,13) 117.6859 estimate D2E/DX2 ! ! A23 A(1,12,14) 117.6859 estimate D2E/DX2 ! ! A24 A(13,12,14) 124.6177 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.8566 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 176.692 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 122.8363 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -61.3284 estimate D2E/DX2 ! ! D5 D(15,1,2,3) -120.7753 estimate D2E/DX2 ! ! D6 D(15,1,2,11) 55.06 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.8566 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -176.692 estimate D2E/DX2 ! ! D9 D(12,1,6,5) -122.8363 estimate D2E/DX2 ! ! D10 D(12,1,6,7) 61.3284 estimate D2E/DX2 ! ! D11 D(15,1,6,5) 120.7753 estimate D2E/DX2 ! ! D12 D(15,1,6,7) -55.06 estimate D2E/DX2 ! ! D13 D(2,1,12,13) -152.7589 estimate D2E/DX2 ! ! D14 D(2,1,12,14) 28.369 estimate D2E/DX2 ! ! D15 D(6,1,12,13) -28.369 estimate D2E/DX2 ! ! D16 D(6,1,12,14) 152.7589 estimate D2E/DX2 ! ! D17 D(15,1,12,13) 89.4361 estimate D2E/DX2 ! ! D18 D(15,1,12,14) -89.4361 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.7006 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 174.8 estimate D2E/DX2 ! ! D21 D(11,2,3,4) -174.7152 estimate D2E/DX2 ! ! D22 D(11,2,3,10) -0.6158 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -2.419 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 179.9371 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -176.4945 estimate D2E/DX2 ! ! D26 D(10,3,4,9) 5.8615 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 2.419 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 176.4945 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -179.9371 estimate D2E/DX2 ! ! D30 D(9,4,5,8) -5.8615 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7006 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 174.7152 estimate D2E/DX2 ! ! D33 D(8,5,6,1) -174.8 estimate D2E/DX2 ! ! D34 D(8,5,6,7) 0.6158 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515968 3 6 0 1.123432 0.000000 2.216045 4 6 0 2.371497 0.014869 1.561120 5 6 0 2.479548 -0.020277 0.156162 6 6 0 1.392424 -0.020820 -0.599066 7 1 0 1.407939 0.035682 -1.673778 8 1 0 3.451698 0.049808 -0.311067 9 35 0 3.919052 0.016084 2.579934 10 1 0 1.079210 0.085282 3.292642 11 1 0 -0.980485 0.071395 1.954137 12 7 0 -0.787112 -1.219663 -0.506186 13 8 0 -0.498728 -1.659031 -1.568912 14 8 0 -1.653204 -1.641768 0.184688 15 1 0 -0.533183 0.895299 -0.359832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515968 0.000000 3 C 2.484543 1.323710 0.000000 4 C 2.839246 2.371974 1.409545 0.000000 5 C 2.484543 2.828010 2.466289 1.409545 0.000000 6 C 1.515968 2.532321 2.828010 2.371974 1.323710 7 H 2.187487 3.486839 3.900378 3.375417 2.121358 8 H 3.466044 3.905734 3.436509 2.161743 1.080875 9 Br 4.692045 4.060942 2.819249 1.852811 2.819249 10 H 3.466044 2.080514 1.080875 2.161743 3.436509 11 H 2.187487 1.076308 2.121358 3.375417 3.900378 12 N 1.537318 2.489222 3.542357 3.971729 3.542357 13 O 2.337220 3.538022 4.439560 4.564782 3.812024 14 O 2.337220 2.683430 3.812024 4.564782 4.439560 15 H 1.102417 2.145803 3.190780 3.591989 3.190780 6 7 8 9 10 6 C 0.000000 7 H 1.076308 0.000000 8 H 2.080514 2.456447 0.000000 9 Br 4.060942 4.939650 2.928727 0.000000 10 H 3.905734 4.977535 4.314704 2.928727 0.000000 11 H 3.486839 4.343686 4.977535 4.939650 2.456447 12 N 2.489222 2.785213 4.429123 5.761873 4.429123 13 O 2.683430 2.553121 4.484214 6.287744 5.400670 14 O 3.538022 3.954534 5.400670 6.287744 4.484214 15 H 2.145803 2.496668 4.073881 5.407184 4.073881 11 12 13 14 15 11 H 0.000000 12 N 2.785213 0.000000 13 O 3.954534 1.185579 0.000000 14 O 2.553121 1.185579 2.099578 0.000000 15 H 2.496668 2.135173 2.826245 2.826245 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 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 -1.154831 -1.635982 -0.000000 2 6 0 -0.786322 -0.888186 1.266160 3 6 0 -0.216491 0.306138 1.233144 4 6 0 0.054878 0.932660 0.000000 5 6 0 -0.216491 0.306138 -1.233144 6 6 0 -0.786322 -0.888186 -1.266160 7 1 0 -1.093038 -1.382255 -2.171843 8 1 0 -0.047479 0.840520 -2.157352 9 35 0 0.851971 2.605248 0.000000 10 1 0 -0.047479 0.840520 2.157352 11 1 0 -1.093038 -1.382255 2.171843 12 7 0 -0.457242 -3.005914 -0.000000 13 8 0 -0.216491 -3.501474 -1.049789 14 8 0 -0.216491 -3.501474 1.049789 15 1 0 -2.239910 -1.830731 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0430550 0.4129458 0.3840290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 728.2663682572 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.18D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') 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) = -3010.68344664 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.03846 -62.69214 -56.51199 -56.50884 -56.50735 Alpha occ. eigenvalues -- -19.33269 -19.33266 -14.73277 -10.49188 -10.44745 Alpha occ. eigenvalues -- -10.42220 -10.42220 -10.39926 -10.39925 -8.91036 Alpha occ. eigenvalues -- -6.74135 -6.73101 -6.72642 -2.85215 -2.84971 Alpha occ. eigenvalues -- -2.84620 -2.83786 -2.83757 -1.44152 -1.26046 Alpha occ. eigenvalues -- -1.11165 -1.04515 -0.99722 -0.98014 -0.87639 Alpha occ. eigenvalues -- -0.83538 -0.80387 -0.75419 -0.73958 -0.71171 Alpha occ. eigenvalues -- -0.70784 -0.68393 -0.67830 -0.65837 -0.63031 Alpha occ. eigenvalues -- -0.60083 -0.58939 -0.56131 -0.50887 -0.50761 Alpha occ. eigenvalues -- -0.49527 -0.49068 -0.48228 -0.46884 Alpha virt. eigenvalues -- -0.34371 -0.23418 -0.22162 -0.19911 -0.15183 Alpha virt. eigenvalues -- -0.14530 -0.11940 -0.11538 -0.10450 -0.09187 Alpha virt. eigenvalues -- -0.09080 -0.08205 -0.06085 -0.05883 -0.05699 Alpha virt. eigenvalues -- -0.04921 -0.04368 -0.02847 -0.02424 -0.02182 Alpha virt. eigenvalues -- -0.01610 -0.01591 -0.00742 -0.00487 -0.00432 Alpha virt. eigenvalues -- 0.01207 0.02335 0.02999 0.03138 0.03532 Alpha virt. eigenvalues -- 0.04383 0.04472 0.05029 0.05488 0.06008 Alpha virt. eigenvalues -- 0.07024 0.07542 0.07544 0.08803 0.09164 Alpha virt. eigenvalues -- 0.09974 0.10176 0.11281 0.12491 0.12565 Alpha virt. eigenvalues -- 0.13705 0.14164 0.15391 0.15936 0.16428 Alpha virt. eigenvalues -- 0.16730 0.17413 0.19669 0.20579 0.21744 Alpha virt. eigenvalues -- 0.21950 0.23638 0.23692 0.24215 0.25306 Alpha virt. eigenvalues -- 0.25401 0.27181 0.29137 0.29521 0.30443 Alpha virt. eigenvalues -- 0.31864 0.32918 0.34977 0.35841 0.36141 Alpha virt. eigenvalues -- 0.36259 0.37496 0.37909 0.39309 0.40102 Alpha virt. eigenvalues -- 0.42135 0.42696 0.43992 0.44115 0.44479 Alpha virt. eigenvalues -- 0.46489 0.48745 0.48909 0.49989 0.51099 Alpha virt. eigenvalues -- 0.52014 0.53788 0.54334 0.55312 0.57816 Alpha virt. eigenvalues -- 0.58370 0.58382 0.62130 0.62754 0.64335 Alpha virt. eigenvalues -- 0.65115 0.67289 0.68868 0.70548 0.70681 Alpha virt. eigenvalues -- 0.73646 0.75715 0.76563 0.80039 0.84194 Alpha virt. eigenvalues -- 0.84861 0.87442 0.88342 0.90181 0.92660 Alpha virt. eigenvalues -- 0.93718 0.95294 0.95345 0.97250 0.99172 Alpha virt. eigenvalues -- 1.01510 1.02628 1.04510 1.04739 1.05047 Alpha virt. eigenvalues -- 1.06111 1.06194 1.09351 1.09834 1.11177 Alpha virt. eigenvalues -- 1.13245 1.13503 1.14615 1.20385 1.25276 Alpha virt. eigenvalues -- 1.27588 1.27697 1.30600 1.32159 1.34185 Alpha virt. eigenvalues -- 1.34396 1.38840 1.39267 1.42978 1.43867 Alpha virt. eigenvalues -- 1.48984 1.49054 1.50566 1.56967 1.58054 Alpha virt. eigenvalues -- 1.59444 1.60442 1.63174 1.64470 1.67784 Alpha virt. eigenvalues -- 1.69761 1.70687 1.75472 1.77236 1.81413 Alpha virt. eigenvalues -- 1.82490 1.84533 1.90145 1.92862 1.93683 Alpha virt. eigenvalues -- 1.95680 2.02765 2.06148 2.08325 2.13686 Alpha virt. eigenvalues -- 2.13905 2.17866 2.19406 2.19794 2.31450 Alpha virt. eigenvalues -- 2.34996 2.38360 2.40204 2.44918 2.46733 Alpha virt. eigenvalues -- 2.52260 2.53439 2.54600 2.57221 2.58412 Alpha virt. eigenvalues -- 2.60229 2.65293 2.68907 2.71736 2.72410 Alpha virt. eigenvalues -- 2.73599 2.81661 2.85774 2.90021 2.92259 Alpha virt. eigenvalues -- 2.94741 2.95906 3.00280 3.04040 3.05096 Alpha virt. eigenvalues -- 3.09035 3.11457 3.13044 3.15390 3.18612 Alpha virt. eigenvalues -- 3.23451 3.24238 3.28570 3.30872 3.35715 Alpha virt. eigenvalues -- 3.36535 3.38295 3.39383 3.39772 3.42206 Alpha virt. eigenvalues -- 3.45115 3.48109 3.49149 3.53035 3.53157 Alpha virt. eigenvalues -- 3.56124 3.57336 3.60979 3.63251 3.65124 Alpha virt. eigenvalues -- 3.69369 3.73322 3.74392 3.84393 3.89880 Alpha virt. eigenvalues -- 4.07915 4.25038 4.25328 4.27313 4.41395 Alpha virt. eigenvalues -- 4.44956 4.58948 4.64903 4.65136 4.76883 Alpha virt. eigenvalues -- 4.82287 4.88767 4.89346 4.93243 4.95417 Alpha virt. eigenvalues -- 5.09232 5.28715 5.83942 5.98769 6.03410 Alpha virt. eigenvalues -- 6.04064 6.20762 6.21536 6.22420 6.57635 Alpha virt. eigenvalues -- 6.61347 6.63800 6.64999 6.78272 6.78794 Alpha virt. eigenvalues -- 6.81662 6.92682 7.00331 7.08007 7.14747 Alpha virt. eigenvalues -- 7.35347 7.47812 7.66773 23.42008 23.64995 Alpha virt. eigenvalues -- 23.69194 23.79865 23.92173 24.12209 35.41231 Alpha virt. eigenvalues -- 47.90990 49.76922 49.88627 289.55864 289.68023 Alpha virt. eigenvalues -- 289.898181020.75162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.343200 -0.535376 0.194606 -0.871886 0.194606 -0.535376 2 C -0.535376 6.641366 -0.296135 0.119513 -0.142101 -0.297391 3 C 0.194606 -0.296135 7.114940 -0.075660 -0.777102 -0.142101 4 C -0.871886 0.119513 -0.075660 6.101948 -0.075660 0.119513 5 C 0.194606 -0.142101 -0.777102 -0.075660 7.114940 -0.296135 6 C -0.535376 -0.297391 -0.142101 0.119513 -0.296135 6.641366 7 H -0.039551 0.015331 -0.006689 0.029334 -0.033801 0.398592 8 H 0.019258 -0.006952 -0.002898 -0.093772 0.446622 -0.012054 9 Br 0.024270 0.039660 0.115147 -0.120451 0.115147 0.039660 10 H 0.019258 -0.012054 0.446622 -0.093772 -0.002898 -0.006952 11 H -0.039551 0.398592 -0.033801 0.029334 -0.006689 0.015331 12 N -0.180243 0.096376 -0.013645 0.049561 -0.013645 0.096376 13 O -0.109670 -0.027560 -0.013498 -0.002239 0.075947 0.058098 14 O -0.109670 0.058098 0.075947 -0.002239 -0.013498 -0.027560 15 H 0.388150 -0.020418 -0.011350 0.010598 -0.011350 -0.020418 7 8 9 10 11 12 1 C -0.039551 0.019258 0.024270 0.019258 -0.039551 -0.180243 2 C 0.015331 -0.006952 0.039660 -0.012054 0.398592 0.096376 3 C -0.006689 -0.002898 0.115147 0.446622 -0.033801 -0.013645 4 C 0.029334 -0.093772 -0.120451 -0.093772 0.029334 0.049561 5 C -0.033801 0.446622 0.115147 -0.002898 -0.006689 -0.013645 6 C 0.398592 -0.012054 0.039660 -0.006952 0.015331 0.096376 7 H 0.469614 -0.005458 -0.000066 0.000038 -0.000197 -0.007128 8 H -0.005458 0.488271 -0.004145 0.000098 0.000038 -0.000596 9 Br -0.000066 -0.004145 34.541619 -0.004145 -0.000066 -0.001849 10 H 0.000038 0.000098 -0.004145 0.488271 -0.005458 -0.000596 11 H -0.000197 0.000038 -0.000066 -0.005458 0.469614 -0.007128 12 N -0.007128 -0.000596 -0.001849 -0.000596 -0.007128 5.920284 13 O -0.000850 0.000063 0.000257 0.000065 -0.000364 0.421289 14 O -0.000364 0.000065 0.000257 0.000063 -0.000850 0.421289 15 H -0.002074 -0.000136 -0.000095 -0.000136 -0.002074 0.003457 13 14 15 1 C -0.109670 -0.109670 0.388150 2 C -0.027560 0.058098 -0.020418 3 C -0.013498 0.075947 -0.011350 4 C -0.002239 -0.002239 0.010598 5 C 0.075947 -0.013498 -0.011350 6 C 0.058098 -0.027560 -0.020418 7 H -0.000850 -0.000364 -0.002074 8 H 0.000063 0.000065 -0.000136 9 Br 0.000257 0.000257 -0.000095 10 H 0.000065 0.000063 -0.000136 11 H -0.000364 -0.000850 -0.002074 12 N 0.421289 0.421289 0.003457 13 O 7.797815 -0.048896 -0.005527 14 O -0.048896 7.797815 -0.005527 15 H -0.005527 -0.005527 0.470965 Mulliken charges: 1 1 C 0.237978 2 C -0.030950 3 C -0.574381 4 C 0.875879 5 C -0.574381 6 C -0.030950 7 H 0.183270 8 H 0.171598 9 Br 0.254799 10 H 0.171598 11 H 0.183270 12 N 0.216196 13 O -0.144931 14 O -0.144931 15 H 0.205934 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.443912 2 C 0.152321 3 C -0.402783 4 C 0.875879 5 C -0.402783 6 C 0.152321 9 Br 0.254799 12 N 0.216196 13 O -0.144931 14 O -0.144931 Electronic spatial extent (au): = 2494.5359 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9758 Y= 2.3067 Z= 0.0000 Tot= 3.7651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7109 YY= -58.7618 ZZ= -56.5212 XY= 11.0243 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7129 YY= -0.7638 ZZ= 1.4768 XY= 11.0243 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8488 YYY= 120.2706 ZZZ= 0.0000 XYY= 6.6899 XXY= 9.0863 XXZ= -0.0000 XZZ= 0.3581 YZZ= 21.7844 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.6109 YYYY= -2028.9663 ZZZZ= -327.3924 XXXY= -186.6930 XXXZ= -0.0000 YYYX= -141.7601 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -331.4728 XXZZ= -102.8832 YYZZ= -416.4246 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -64.5545 N-N= 7.282663682572D+02 E-N=-8.610761960572D+03 KE= 3.006634264009D+03 Symmetry A' KE= 2.469244378783D+03 Symmetry A" KE= 5.373898852261D+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 0.032792071 0.003073720 0.021558274 2 6 -0.027246046 0.006049265 -0.039547031 3 6 0.013141019 0.008663542 0.024129941 4 6 0.009447057 -0.008402258 0.006302143 5 6 0.027436526 0.008449791 0.002415665 6 6 -0.047039974 0.006345232 -0.009480887 7 1 0.006016974 -0.004307181 -0.004942996 8 1 0.002527791 -0.003265815 0.001440261 9 35 -0.003755809 0.001195919 -0.002484395 10 1 0.002292609 -0.003262298 0.001797492 11 1 -0.002200566 -0.004184310 0.007539102 12 7 -0.005274209 0.002973575 -0.003501526 13 8 0.022676766 -0.004828888 -0.041702202 14 8 -0.029383087 -0.004050469 0.037374529 15 1 -0.001431123 -0.004449824 -0.000898371 ------------------------------------------------------------------- Cartesian Forces: Max 0.047039974 RMS 0.016956203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044686343 RMS 0.010368288 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00232 0.00746 0.01543 0.01740 Eigenvalues --- 0.01965 0.02117 0.02280 0.02566 0.02644 Eigenvalues --- 0.04909 0.06441 0.06441 0.15828 0.15918 Eigenvalues --- 0.15940 0.15964 0.16492 0.19709 0.20765 Eigenvalues --- 0.22005 0.23325 0.24980 0.25000 0.25000 Eigenvalues --- 0.28758 0.29834 0.30396 0.33416 0.35889 Eigenvalues --- 0.35889 0.36444 0.36444 0.41979 0.43331 Eigenvalues --- 0.56904 0.61014 1.12417 1.12417 RFO step: Lambda=-1.67511584D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03638778 RMS(Int)= 0.00128118 Iteration 2 RMS(Cart)= 0.00140159 RMS(Int)= 0.00057737 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00057737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057737 ClnCor: largest displacement from symmetrization is 2.21D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86476 -0.01036 0.00000 -0.03720 -0.03707 2.82769 R2 2.86476 -0.01036 0.00000 -0.03720 -0.03707 2.82769 R3 2.90511 0.01340 0.00000 0.04402 0.04402 2.94913 R4 2.08327 -0.00263 0.00000 -0.00749 -0.00749 2.07578 R5 2.50145 0.03042 0.00000 0.04861 0.04860 2.55005 R6 2.03393 0.00480 0.00000 0.01258 0.01258 2.04651 R7 2.66365 0.00808 0.00000 0.02156 0.02143 2.68508 R8 2.04256 0.00144 0.00000 0.00383 0.00383 2.04639 R9 2.66365 0.00808 0.00000 0.02156 0.02143 2.68508 R10 3.50131 -0.00450 0.00000 -0.02006 -0.02006 3.48124 R11 2.50145 0.03042 0.00000 0.04861 0.04860 2.55005 R12 2.04256 0.00144 0.00000 0.00383 0.00383 2.04639 R13 2.03393 0.00480 0.00000 0.01258 0.01258 2.04651 R14 2.24042 0.04469 0.00000 0.03917 0.03917 2.27959 R15 2.24042 0.04469 0.00000 0.03917 0.03917 2.27959 A1 1.97705 0.00602 0.00000 0.03344 0.03320 2.01025 A2 1.90632 -0.00014 0.00000 0.01976 0.01816 1.92448 A3 1.90329 -0.00120 0.00000 -0.00880 -0.00856 1.89473 A4 1.90632 -0.00014 0.00000 0.01976 0.01816 1.92448 A5 1.90329 -0.00120 0.00000 -0.00880 -0.00856 1.89473 A6 1.86420 -0.00393 0.00000 -0.06129 -0.06106 1.80314 A7 2.12807 0.00140 0.00000 -0.00558 -0.00543 2.12264 A8 1.99008 0.00546 0.00000 0.03884 0.03815 2.02822 A9 2.16257 -0.00673 0.00000 -0.02969 -0.03044 2.13213 A10 2.10103 -0.00380 0.00000 -0.01258 -0.01304 2.08799 A11 2.08525 0.00438 0.00000 0.02295 0.02205 2.10730 A12 2.09231 -0.00033 0.00000 -0.00385 -0.00480 2.08751 A13 2.13026 -0.00114 0.00000 0.00452 0.00456 2.13482 A14 2.07610 0.00059 0.00000 -0.00171 -0.00194 2.07417 A15 2.07610 0.00059 0.00000 -0.00171 -0.00194 2.07417 A16 2.10103 -0.00380 0.00000 -0.01258 -0.01304 2.08799 A17 2.09231 -0.00033 0.00000 -0.00385 -0.00480 2.08751 A18 2.08525 0.00438 0.00000 0.02295 0.02205 2.10730 A19 2.12807 0.00140 0.00000 -0.00558 -0.00543 2.12264 A20 1.99008 0.00546 0.00000 0.03884 0.03815 2.02822 A21 2.16257 -0.00673 0.00000 -0.02969 -0.03044 2.13213 A22 2.05401 -0.01250 0.00000 -0.04694 -0.04700 2.00700 A23 2.05401 -0.01250 0.00000 -0.04694 -0.04700 2.00700 A24 2.17499 0.02498 0.00000 0.09356 0.09350 2.26849 D1 0.01495 -0.00065 0.00000 -0.00746 -0.00771 0.00724 D2 3.08386 0.00101 0.00000 0.04383 0.04469 3.12855 D3 2.14390 0.00316 0.00000 0.05495 0.05476 2.19866 D4 -1.07038 0.00482 0.00000 0.10624 0.10717 -0.96322 D5 -2.10793 -0.00229 0.00000 -0.01233 -0.01289 -2.12082 D6 0.96098 -0.00063 0.00000 0.03897 0.03952 1.00050 D7 -0.01495 0.00065 0.00000 0.00746 0.00771 -0.00724 D8 -3.08386 -0.00101 0.00000 -0.04383 -0.04469 -3.12855 D9 -2.14390 -0.00316 0.00000 -0.05495 -0.05476 -2.19866 D10 1.07038 -0.00482 0.00000 -0.10624 -0.10717 0.96322 D11 2.10793 0.00229 0.00000 0.01233 0.01289 2.12082 D12 -0.96098 0.00063 0.00000 -0.03897 -0.03952 -1.00050 D13 -2.66615 -0.00382 0.00000 -0.04207 -0.04223 -2.70838 D14 0.49513 -0.00351 0.00000 -0.02581 -0.02598 0.46915 D15 -0.49513 0.00351 0.00000 0.02581 0.02598 -0.46915 D16 2.66615 0.00382 0.00000 0.04207 0.04223 2.70838 D17 1.56095 -0.00015 0.00000 -0.00813 -0.00813 1.55283 D18 -1.56095 0.00015 0.00000 0.00813 0.00813 -1.55283 D19 0.01223 -0.00054 0.00000 -0.01686 -0.01683 -0.00460 D20 3.05084 0.00230 0.00000 0.05580 0.05607 3.10690 D21 -3.04936 -0.00292 0.00000 -0.07633 -0.07534 -3.12470 D22 -0.01075 -0.00008 0.00000 -0.00367 -0.00245 -0.01320 D23 -0.04222 0.00196 0.00000 0.04354 0.04371 0.00149 D24 3.14049 0.00065 0.00000 0.01193 0.01149 -3.13120 D25 -3.08041 -0.00116 0.00000 -0.03099 -0.02995 -3.11036 D26 0.10230 -0.00248 0.00000 -0.06261 -0.06217 0.04013 D27 0.04222 -0.00196 0.00000 -0.04354 -0.04371 -0.00149 D28 3.08041 0.00116 0.00000 0.03099 0.02995 3.11036 D29 -3.14049 -0.00065 0.00000 -0.01193 -0.01149 3.13120 D30 -0.10230 0.00248 0.00000 0.06261 0.06217 -0.04013 D31 -0.01223 0.00054 0.00000 0.01686 0.01683 0.00460 D32 3.04936 0.00292 0.00000 0.07633 0.07534 3.12470 D33 -3.05084 -0.00230 0.00000 -0.05580 -0.05607 -3.10690 D34 0.01075 0.00008 0.00000 0.00367 0.00245 0.01320 Item Value Threshold Converged? Maximum Force 0.044686 0.000450 NO RMS Force 0.010368 0.000300 NO Maximum Displacement 0.108516 0.001800 NO RMS Displacement 0.036092 0.001200 NO Predicted change in Energy=-9.349528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016602 -0.019638 0.011123 2 6 0 -0.008152 0.001569 1.507118 3 6 0 1.128993 0.027935 2.233180 4 6 0 2.385824 0.030285 1.570400 5 6 0 2.497738 0.007469 0.154115 6 6 0 1.381088 -0.019203 -0.603078 7 1 0 1.418405 -0.021742 -1.685398 8 1 0 3.477647 0.039679 -0.305687 9 35 0 3.924507 0.049748 2.583194 10 1 0 1.094318 0.075316 3.314490 11 1 0 -0.987539 0.014233 1.969131 12 7 0 -0.817668 -1.224098 -0.526259 13 8 0 -0.501642 -1.613951 -1.623216 14 8 0 -1.703827 -1.595975 0.202852 15 1 0 -0.534205 0.855232 -0.360111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496350 0.000000 3 C 2.485401 1.349429 0.000000 4 C 2.836732 2.394984 1.420882 0.000000 5 C 2.485401 2.847830 2.489255 1.420882 0.000000 6 C 1.496350 2.526528 2.847830 2.394984 1.349429 7 H 2.200737 3.496823 3.929566 3.396884 2.132984 8 H 3.476020 3.929186 3.458635 2.170683 1.082902 9 Br 4.678898 4.077507 2.817425 1.842194 2.817425 10 H 3.476020 2.118365 1.082902 2.170683 3.458635 11 H 2.200737 1.082967 2.132984 3.396884 3.929566 12 N 1.560612 2.508426 3.601608 4.028873 3.601608 13 O 2.341255 3.557025 4.497394 4.608704 3.845021 14 O 2.341255 2.669939 3.845021 4.608704 4.497394 15 H 1.098454 2.119438 3.189954 3.596384 3.189954 6 7 8 9 10 6 C 0.000000 7 H 1.082967 0.000000 8 H 2.118365 2.479486 0.000000 9 Br 4.077507 4.950408 2.923255 0.000000 10 H 3.929186 5.011320 4.334421 2.923255 0.000000 11 H 3.496823 4.375551 5.011320 4.950408 2.479486 12 N 2.508426 2.790930 4.482802 5.812023 4.482802 13 O 2.669939 2.495111 4.506120 6.328711 5.457256 14 O 3.557025 3.973919 5.457256 6.328711 4.506120 15 H 2.119438 2.517570 4.094270 5.402959 4.094270 11 12 13 14 15 11 H 0.000000 12 N 2.790930 0.000000 13 O 3.973919 1.206305 0.000000 14 O 2.495111 1.206305 2.186342 0.000000 15 H 2.517570 2.105129 2.773690 2.773690 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 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 -1.093660 -1.643261 0.000000 2 6 0 -0.764761 -0.911788 1.263264 3 6 0 -0.219020 0.322222 1.244628 4 6 0 0.059021 0.948721 -0.000000 5 6 0 -0.219020 0.322222 -1.244628 6 6 0 -0.764761 -0.911788 -1.263264 7 1 0 -1.007551 -1.420854 -2.187775 8 1 0 -0.016195 0.851731 -2.167210 9 35 0 0.819403 2.626666 -0.000000 10 1 0 -0.016195 0.851731 2.167210 11 1 0 -1.007551 -1.420854 2.187775 12 7 0 -0.420980 -3.051456 0.000000 13 8 0 -0.219020 -3.519815 -1.093171 14 8 0 -0.219020 -3.519815 1.093171 15 1 0 -2.167222 -1.875782 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0304458 0.4091549 0.3788295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 724.6869686580 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.16D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 0.000000 0.000000 -0.005070 Ang= -0.58 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') 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) = -3010.69264703 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020149532 0.003387544 0.013232018 2 6 -0.004527622 0.001079212 -0.012407679 3 6 0.001366070 0.004036536 0.003546423 4 6 -0.001061243 -0.002031280 -0.000678669 5 6 0.003833920 0.003999636 -0.000202137 6 6 -0.013176554 0.001208534 0.000729684 7 1 0.002593205 -0.002052469 0.000261812 8 1 -0.000366138 -0.001148579 0.000672955 9 35 0.000817486 -0.000036608 0.000538549 10 1 0.000462991 -0.001160976 -0.000586457 11 1 0.001247027 -0.002032341 0.002306600 12 7 -0.002481375 0.003934764 -0.001672336 13 8 -0.004213319 -0.004739095 -0.001003248 14 8 -0.002629887 -0.004762771 -0.003408414 15 1 -0.002014093 0.000317894 -0.001329099 ------------------------------------------------------------------- Cartesian Forces: Max 0.020149532 RMS 0.005056482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011376917 RMS 0.002517265 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.20D-03 DEPred=-9.35D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0068D+00 Trust test= 9.84D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00723 0.01490 0.01714 Eigenvalues --- 0.01974 0.02106 0.02280 0.02566 0.02633 Eigenvalues --- 0.04386 0.05966 0.06731 0.15208 0.15990 Eigenvalues --- 0.15996 0.16002 0.17294 0.20000 0.20793 Eigenvalues --- 0.22001 0.23181 0.24999 0.25000 0.25894 Eigenvalues --- 0.29351 0.30416 0.30870 0.33605 0.35889 Eigenvalues --- 0.35931 0.36444 0.36639 0.42585 0.43341 Eigenvalues --- 0.56912 0.60306 1.12417 1.12656 RFO step: Lambda=-3.65789371D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15288. Iteration 1 RMS(Cart)= 0.05873650 RMS(Int)= 0.00143652 Iteration 2 RMS(Cart)= 0.00189693 RMS(Int)= 0.00041146 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00041146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041146 ClnCor: largest displacement from symmetrization is 3.25D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82769 -0.00657 -0.00567 -0.02610 -0.03178 2.79591 R2 2.82769 -0.00657 -0.00567 -0.02610 -0.03178 2.79591 R3 2.94913 0.01138 0.00673 0.04404 0.05077 2.99990 R4 2.07578 0.00171 -0.00115 0.00581 0.00467 2.08044 R5 2.55005 0.00302 0.00743 0.00528 0.01272 2.56277 R6 2.04651 -0.00017 0.00192 -0.00061 0.00132 2.04783 R7 2.68508 -0.00070 0.00328 -0.00020 0.00309 2.68817 R8 2.04639 -0.00065 0.00059 -0.00207 -0.00148 2.04491 R9 2.68508 -0.00070 0.00328 -0.00020 0.00309 2.68817 R10 3.48124 0.00098 -0.00307 0.00542 0.00236 3.48360 R11 2.55005 0.00302 0.00743 0.00528 0.01272 2.56277 R12 2.04639 -0.00065 0.00059 -0.00207 -0.00148 2.04491 R13 2.04651 -0.00017 0.00192 -0.00061 0.00132 2.04783 R14 2.27959 0.00134 0.00599 0.00110 0.00709 2.28667 R15 2.27959 0.00134 0.00599 0.00110 0.00709 2.28667 A1 2.01025 0.00107 0.00508 0.01275 0.01693 2.02719 A2 1.92448 0.00064 0.00278 0.01942 0.02097 1.94545 A3 1.89473 -0.00007 -0.00131 -0.00666 -0.00753 1.88720 A4 1.92448 0.00064 0.00278 0.01942 0.02097 1.94545 A5 1.89473 -0.00007 -0.00131 -0.00666 -0.00753 1.88720 A6 1.80314 -0.00265 -0.00933 -0.04581 -0.05490 1.74825 A7 2.12264 0.00085 -0.00083 -0.00206 -0.00289 2.11975 A8 2.02822 0.00223 0.00583 0.01914 0.02479 2.05302 A9 2.13213 -0.00307 -0.00465 -0.01688 -0.02172 2.11042 A10 2.08799 -0.00090 -0.00199 -0.00394 -0.00645 2.08154 A11 2.10730 0.00091 0.00337 0.00553 0.00814 2.11543 A12 2.08751 0.00002 -0.00073 -0.00027 -0.00174 2.08577 A13 2.13482 -0.00097 0.00070 -0.00116 -0.00036 2.13446 A14 2.07417 0.00048 -0.00030 0.00050 0.00007 2.07423 A15 2.07417 0.00048 -0.00030 0.00050 0.00007 2.07423 A16 2.08799 -0.00090 -0.00199 -0.00394 -0.00645 2.08154 A17 2.08751 0.00002 -0.00073 -0.00027 -0.00174 2.08577 A18 2.10730 0.00091 0.00337 0.00553 0.00814 2.11543 A19 2.12264 0.00085 -0.00083 -0.00206 -0.00289 2.11975 A20 2.02822 0.00223 0.00583 0.01914 0.02479 2.05302 A21 2.13213 -0.00307 -0.00465 -0.01688 -0.02172 2.11042 A22 2.00700 0.00478 -0.00719 0.02187 0.01466 2.02167 A23 2.00700 0.00478 -0.00719 0.02187 0.01466 2.02167 A24 2.26849 -0.00954 0.01429 -0.04334 -0.02907 2.23942 D1 0.00724 0.00013 -0.00118 0.06126 0.06005 0.06728 D2 3.12855 0.00052 0.00683 0.07223 0.07957 -3.07507 D3 2.19866 0.00238 0.00837 0.11406 0.12242 2.32108 D4 -0.96322 0.00277 0.01638 0.12503 0.14194 -0.82127 D5 -2.12082 -0.00046 -0.00197 0.06623 0.06403 -2.05678 D6 1.00050 -0.00007 0.00604 0.07721 0.08356 1.08405 D7 -0.00724 -0.00013 0.00118 -0.06126 -0.06005 -0.06728 D8 -3.12855 -0.00052 -0.00683 -0.07223 -0.07957 3.07507 D9 -2.19866 -0.00238 -0.00837 -0.11406 -0.12242 -2.32108 D10 0.96322 -0.00277 -0.01638 -0.12503 -0.14194 0.82127 D11 2.12082 0.00046 0.00197 -0.06623 -0.06403 2.05678 D12 -1.00050 0.00007 -0.00604 -0.07721 -0.08356 -1.08405 D13 -2.70838 -0.00117 -0.00646 -0.01840 -0.02501 -2.73339 D14 0.46915 -0.00121 -0.00397 -0.02790 -0.03202 0.43713 D15 -0.46915 0.00121 0.00397 0.02790 0.03202 -0.43713 D16 2.70838 0.00117 0.00646 0.01840 0.02501 2.73339 D17 1.55283 0.00002 -0.00124 0.00475 0.00351 1.55633 D18 -1.55283 -0.00002 0.00124 -0.00475 -0.00351 -1.55633 D19 -0.00460 -0.00036 -0.00257 -0.03576 -0.03798 -0.04257 D20 3.10690 0.00074 0.00857 0.01516 0.02408 3.13099 D21 -3.12470 -0.00084 -0.01152 -0.04782 -0.05869 3.09980 D22 -0.01320 0.00026 -0.00037 0.00310 0.00337 -0.00982 D23 0.00149 0.00060 0.00668 0.00615 0.01304 0.01453 D24 -3.13120 0.00058 0.00176 0.02755 0.02903 -3.10217 D25 -3.11036 -0.00050 -0.00458 -0.04430 -0.04812 3.12471 D26 0.04013 -0.00051 -0.00950 -0.02290 -0.03213 0.00801 D27 -0.00149 -0.00060 -0.00668 -0.00615 -0.01304 -0.01453 D28 3.11036 0.00050 0.00458 0.04430 0.04812 -3.12471 D29 3.13120 -0.00058 -0.00176 -0.02755 -0.02903 3.10217 D30 -0.04013 0.00051 0.00950 0.02290 0.03213 -0.00801 D31 0.00460 0.00036 0.00257 0.03576 0.03798 0.04257 D32 3.12470 0.00084 0.01152 0.04782 0.05869 -3.09980 D33 -3.10690 -0.00074 -0.00857 -0.01516 -0.02408 -3.13099 D34 0.01320 -0.00026 0.00037 -0.00310 -0.00337 0.00982 Item Value Threshold Converged? Maximum Force 0.011377 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.192818 0.001800 NO RMS Displacement 0.058925 0.001200 NO Predicted change in Energy=-2.077810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043658 -0.043283 0.029168 2 6 0 0.006680 -0.028559 1.508165 3 6 0 1.142900 0.056748 2.243619 4 6 0 2.400768 0.081037 1.579738 5 6 0 2.513083 0.036261 0.162367 6 6 0 1.387639 -0.049208 -0.589454 7 1 0 1.443591 -0.123777 -1.669100 8 1 0 3.493794 0.041361 -0.294972 9 35 0 3.940101 0.133621 2.592635 10 1 0 1.110558 0.076996 3.325064 11 1 0 -0.963536 -0.087784 1.987225 12 7 0 -0.873726 -1.195369 -0.563447 13 8 0 -0.589126 -1.576152 -1.676210 14 8 0 -1.786743 -1.558245 0.142920 15 1 0 -0.497553 0.843214 -0.335862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479532 0.000000 3 C 2.474294 1.356158 0.000000 4 C 2.824127 2.397663 1.422519 0.000000 5 C 2.474294 2.845598 2.491873 1.422519 0.000000 6 C 1.479532 2.511470 2.845598 2.397663 1.356158 7 H 2.202364 3.488379 3.928406 3.393093 2.126898 8 H 3.466363 3.926341 3.459969 2.170442 1.082118 9 Br 4.667433 4.083403 2.819939 1.843440 2.819939 10 H 3.466363 2.128570 1.082118 2.170442 3.459969 11 H 2.202364 1.083663 2.126898 3.393093 3.928406 12 N 1.587479 2.535377 3.676166 4.116402 3.676166 13 O 2.378742 3.590302 4.585993 4.720904 3.950182 14 O 2.378742 2.724003 3.950182 4.720904 4.585993 15 H 1.100924 2.101113 3.156475 3.556782 3.156475 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 H 2.128570 2.473626 0.000000 9 Br 4.083403 4.945826 2.923350 0.000000 10 H 3.926341 5.009280 4.334252 2.923350 0.000000 11 H 3.488379 4.377701 5.009280 4.945826 2.473626 12 N 2.535377 2.782218 4.547176 5.907622 4.547176 13 O 2.724003 2.498276 4.603737 6.454475 5.534849 14 O 3.590302 3.971923 5.534849 6.454475 4.603737 15 H 2.101113 2.545709 4.071300 5.363990 4.071300 11 12 13 14 15 11 H 0.000000 12 N 2.782218 0.000000 13 O 3.971923 1.210055 0.000000 14 O 2.498276 1.210055 2.178036 0.000000 15 H 2.545709 2.085456 2.767354 2.767354 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997643 -1.648396 0.000000 2 6 0 -0.681779 -0.932592 1.255735 3 6 0 -0.206357 0.337464 1.245937 4 6 0 0.042424 0.977237 -0.000000 5 6 0 -0.206357 0.337464 -1.245937 6 6 0 -0.681779 -0.932592 -1.255735 7 1 0 -0.844344 -1.459083 -2.188850 8 1 0 0.014161 0.860685 -2.167126 9 35 0 0.747818 2.680379 -0.000000 10 1 0 0.014161 0.860685 2.167126 11 1 0 -0.844344 -1.459083 2.188850 12 7 0 -0.392719 -3.116101 0.000000 13 8 0 -0.206357 -3.609601 -1.089018 14 8 0 -0.206357 -3.609601 1.089018 15 1 0 -2.073572 -1.881654 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1476220 0.3978696 0.3678210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 720.9840880709 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.14D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999944 0.000000 0.000000 -0.010566 Ang= -1.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') 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) = -3010.69477700 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006041550 0.000241093 0.003975057 2 6 -0.000237070 -0.001361822 -0.000591828 3 6 0.000522984 0.000515946 -0.002418115 4 6 -0.001950065 -0.000219478 -0.001281657 5 6 -0.002009648 0.000553815 0.001428846 6 6 -0.000649626 -0.001355653 0.000034826 7 1 -0.000068233 -0.000320208 0.000397491 8 1 -0.000471956 0.000347912 -0.000219046 9 35 0.000945948 0.000051234 0.000622257 10 1 -0.000384616 0.000346606 -0.000351711 11 1 0.000335229 -0.000326241 -0.000215352 12 7 -0.005912237 -0.007595679 -0.003817527 13 8 -0.000039775 0.003615455 0.005226403 14 8 0.004817444 0.003542828 -0.002151509 15 1 -0.000939930 0.001964194 -0.000638135 ------------------------------------------------------------------- Cartesian Forces: Max 0.007595679 RMS 0.002453549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005952996 RMS 0.001343895 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.13D-03 DEPred=-2.08D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 8.4853D-01 1.1555D+00 Trust test= 1.03D+00 RLast= 3.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00631 0.01457 0.01740 Eigenvalues --- 0.01975 0.02106 0.02275 0.02569 0.02692 Eigenvalues --- 0.03974 0.05682 0.06900 0.15167 0.15991 Eigenvalues --- 0.16000 0.16020 0.18006 0.20414 0.20806 Eigenvalues --- 0.21983 0.23155 0.24351 0.24993 0.25000 Eigenvalues --- 0.29240 0.30420 0.33441 0.35630 0.35889 Eigenvalues --- 0.36066 0.36444 0.37084 0.42328 0.43334 Eigenvalues --- 0.56886 0.60737 1.12417 1.15034 RFO step: Lambda=-9.58956578D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.13899. Iteration 1 RMS(Cart)= 0.07320546 RMS(Int)= 0.00480082 Iteration 2 RMS(Cart)= 0.00538773 RMS(Int)= 0.00201190 Iteration 3 RMS(Cart)= 0.00004055 RMS(Int)= 0.00201160 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00201160 ClnCor: largest displacement from symmetrization is 9.19D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79591 -0.00253 -0.00442 -0.01278 -0.01736 2.77855 R2 2.79591 -0.00253 -0.00442 -0.01278 -0.01736 2.77855 R3 2.99990 0.00125 0.00706 0.00959 0.01665 3.01655 R4 2.08044 0.00225 0.00065 0.00789 0.00854 2.08899 R5 2.56277 -0.00195 0.00177 -0.00215 -0.00038 2.56239 R6 2.04783 -0.00038 0.00018 -0.00096 -0.00078 2.04705 R7 2.68817 -0.00172 0.00043 -0.00352 -0.00292 2.68525 R8 2.04491 -0.00033 -0.00021 -0.00114 -0.00135 2.04356 R9 2.68817 -0.00172 0.00043 -0.00352 -0.00292 2.68525 R10 3.48360 0.00113 0.00033 0.00615 0.00648 3.49008 R11 2.56277 -0.00195 0.00177 -0.00215 -0.00038 2.56239 R12 2.04491 -0.00033 -0.00021 -0.00114 -0.00135 2.04356 R13 2.04783 -0.00038 0.00018 -0.00096 -0.00078 2.04705 R14 2.28667 -0.00595 0.00098 -0.00506 -0.00407 2.28260 R15 2.28667 -0.00595 0.00098 -0.00506 -0.00407 2.28260 A1 2.02719 0.00110 0.00235 0.00850 0.01001 2.03720 A2 1.94545 -0.00035 0.00291 0.00379 0.00661 1.95206 A3 1.88720 -0.00020 -0.00105 -0.00362 -0.00437 1.88283 A4 1.94545 -0.00035 0.00291 0.00379 0.00661 1.95206 A5 1.88720 -0.00020 -0.00105 -0.00362 -0.00437 1.88283 A6 1.74825 -0.00020 -0.00763 -0.01270 -0.02040 1.72785 A7 2.11975 -0.00073 -0.00040 -0.00617 -0.00726 2.11249 A8 2.05302 0.00031 0.00345 0.00489 0.00852 2.06154 A9 2.11042 0.00043 -0.00302 0.00126 -0.00158 2.10883 A10 2.08154 0.00035 -0.00090 0.00054 -0.00070 2.08085 A11 2.11543 -0.00055 0.00113 -0.00244 -0.00130 2.11414 A12 2.08577 0.00021 -0.00024 0.00180 0.00159 2.08736 A13 2.13446 -0.00037 -0.00005 -0.00139 -0.00154 2.13291 A14 2.07423 0.00018 0.00001 0.00059 0.00061 2.07484 A15 2.07423 0.00018 0.00001 0.00059 0.00061 2.07484 A16 2.08154 0.00035 -0.00090 0.00054 -0.00070 2.08085 A17 2.08577 0.00021 -0.00024 0.00180 0.00159 2.08736 A18 2.11543 -0.00055 0.00113 -0.00244 -0.00130 2.11414 A19 2.11975 -0.00073 -0.00040 -0.00617 -0.00726 2.11249 A20 2.05302 0.00031 0.00345 0.00489 0.00852 2.06154 A21 2.11042 0.00043 -0.00302 0.00126 -0.00158 2.10883 A22 2.02167 -0.00167 0.00204 -0.00879 -0.01637 2.00530 A23 2.02167 -0.00167 0.00204 -0.00879 -0.01637 2.00530 A24 2.23942 0.00331 -0.00404 0.01045 -0.00367 2.23575 D1 0.06728 0.00068 0.00835 0.07038 0.07876 0.14604 D2 -3.07507 0.00029 0.01106 0.04093 0.05209 -3.02297 D3 2.32108 0.00084 0.01702 0.08714 0.10419 2.42527 D4 -0.82127 0.00045 0.01973 0.05768 0.07753 -0.74375 D5 -2.05678 0.00034 0.00890 0.07209 0.08103 -1.97575 D6 1.08405 -0.00006 0.01161 0.04263 0.05437 1.13842 D7 -0.06728 -0.00068 -0.00835 -0.07038 -0.07876 -0.14604 D8 3.07507 -0.00029 -0.01106 -0.04093 -0.05209 3.02297 D9 -2.32108 -0.00084 -0.01702 -0.08714 -0.10419 -2.42527 D10 0.82127 -0.00045 -0.01973 -0.05768 -0.07753 0.74375 D11 2.05678 -0.00034 -0.00890 -0.07209 -0.08103 1.97575 D12 -1.08405 0.00006 -0.01161 -0.04263 -0.05437 -1.13842 D13 -2.73339 -0.00081 -0.00348 -0.12829 -0.13064 -2.86403 D14 0.43713 -0.00011 -0.00445 0.10989 0.10473 0.54185 D15 -0.43713 0.00011 0.00445 -0.10989 -0.10473 -0.54185 D16 2.73339 0.00081 0.00348 0.12829 0.13064 2.86403 D17 1.55633 -0.00035 0.00049 -0.11909 -0.11768 1.43865 D18 -1.55633 0.00035 -0.00049 0.11909 0.11768 -1.43865 D19 -0.04257 -0.00030 -0.00528 -0.03225 -0.03714 -0.07971 D20 3.13099 -0.00046 0.00335 -0.02854 -0.02492 3.10607 D21 3.09980 0.00010 -0.00816 -0.00183 -0.00976 3.09005 D22 -0.00982 -0.00005 0.00047 0.00188 0.00246 -0.00736 D23 0.01453 -0.00006 0.00181 -0.00968 -0.00770 0.00683 D24 -3.10217 -0.00009 0.00404 0.00057 0.00454 -3.09763 D25 3.12471 0.00009 -0.00669 -0.01341 -0.01978 3.10493 D26 0.00801 0.00006 -0.00447 -0.00315 -0.00754 0.00046 D27 -0.01453 0.00006 -0.00181 0.00968 0.00770 -0.00683 D28 -3.12471 -0.00009 0.00669 0.01341 0.01978 -3.10493 D29 3.10217 0.00009 -0.00404 -0.00057 -0.00454 3.09763 D30 -0.00801 -0.00006 0.00447 0.00315 0.00754 -0.00046 D31 0.04257 0.00030 0.00528 0.03225 0.03714 0.07971 D32 -3.09980 -0.00010 0.00816 0.00183 0.00976 -3.09005 D33 -3.13099 0.00046 -0.00335 0.02854 0.02492 -3.10607 D34 0.00982 0.00005 -0.00047 -0.00188 -0.00246 0.00736 Item Value Threshold Converged? Maximum Force 0.005953 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.246842 0.001800 NO RMS Displacement 0.073238 0.001200 NO Predicted change in Energy=-5.243876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069808 -0.094940 0.046892 2 6 0 0.025618 -0.093137 1.516571 3 6 0 1.155766 0.061051 2.249794 4 6 0 2.410340 0.124867 1.585608 5 6 0 2.523880 0.040594 0.171686 6 6 0 1.402263 -0.113721 -0.574495 7 1 0 1.462445 -0.228498 -1.649965 8 1 0 3.502713 0.059631 -0.287613 9 35 0 3.949158 0.264244 2.597311 10 1 0 1.121008 0.095243 3.330097 11 1 0 -0.939454 -0.192584 1.998419 12 7 0 -0.891277 -1.207527 -0.574882 13 8 0 -0.683785 -1.467340 -1.736116 14 8 0 -1.878203 -1.449480 0.078155 15 1 0 -0.458191 0.808459 -0.309607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470344 0.000000 3 C 2.460978 1.355959 0.000000 4 C 2.809636 2.395661 1.420975 0.000000 5 C 2.460978 2.840407 2.488109 1.420975 0.000000 6 C 1.470344 2.503624 2.840407 2.395661 1.355959 7 H 2.199227 3.479906 3.922501 3.390031 2.125434 8 H 3.452626 3.920282 3.456385 2.169446 1.081403 9 Br 4.656501 4.085325 2.822249 1.846870 2.822249 10 H 3.452626 2.127026 1.081403 2.169446 3.456385 11 H 2.199227 1.083250 2.125434 3.390031 3.922501 12 N 1.596288 2.541011 3.711935 4.164572 3.711935 13 O 2.372867 3.601619 4.648376 4.810674 4.025256 14 O 2.372867 2.744675 4.025256 4.810674 4.648376 15 H 1.105444 2.093293 3.116731 3.505369 3.116731 6 7 8 9 10 6 C 0.000000 7 H 1.083250 0.000000 8 H 2.127026 2.470165 0.000000 9 Br 4.085325 4.946301 2.926426 0.000000 10 H 3.920282 5.002240 4.331468 2.926426 0.000000 11 H 3.479906 4.368193 5.002240 4.946301 2.470165 12 N 2.541011 2.766641 4.582069 5.971492 4.582069 13 O 2.744675 2.479607 4.685783 6.575799 5.600487 14 O 3.601619 3.954380 5.600487 6.575799 4.685783 15 H 2.093293 2.561383 4.031128 5.307642 4.031128 11 12 13 14 15 11 H 0.000000 12 N 2.766641 0.000000 13 O 3.954380 1.207899 0.000000 14 O 2.479607 1.207899 2.172218 0.000000 15 H 2.561383 2.078974 2.695382 2.695382 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824881 -1.686352 -0.000000 2 6 0 -0.527611 -0.974657 1.251812 3 6 0 -0.165094 0.331920 1.244054 4 6 0 0.022429 0.992475 0.000000 5 6 0 -0.165094 0.331920 -1.244054 6 6 0 -0.527611 -0.974657 -1.251812 7 1 0 -0.631372 -1.516424 -2.184097 8 1 0 0.022248 0.865626 -2.165734 9 35 0 0.584280 2.751808 0.000000 10 1 0 0.022248 0.865626 2.165734 11 1 0 -0.631372 -1.516424 2.184097 12 7 0 -0.223078 -3.164854 -0.000000 13 8 0 -0.165094 -3.690236 -1.086109 14 8 0 -0.165094 -3.690236 1.086109 15 1 0 -1.901339 -1.937836 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3524910 0.3890178 0.3580477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.4269014082 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.17D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 -0.000000 -0.000000 -0.023378 Ang= -2.68 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') 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) = -3010.69229006 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004132324 -0.007080116 0.002790195 2 6 0.000642650 0.001196832 0.002814079 3 6 0.000925289 -0.000692472 -0.001201234 4 6 -0.000528015 0.000094618 -0.000348548 5 6 -0.000743829 -0.000667515 0.001334085 6 6 0.002849611 0.001163833 -0.000538201 7 1 -0.000771596 -0.000090943 -0.000061397 8 1 0.000099334 0.000160654 -0.000217276 9 35 0.000042664 0.000232820 0.000025796 10 1 -0.000158850 0.000164514 0.000174894 11 1 -0.000362232 -0.000097064 -0.000683203 12 7 -0.020742947 0.023799783 -0.013890319 13 8 0.007821254 -0.008798745 0.004617688 14 8 0.007253602 -0.008790257 0.005479928 15 1 -0.000459261 -0.000595943 -0.000296486 ------------------------------------------------------------------- Cartesian Forces: Max 0.023799783 RMS 0.005985246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008624033 RMS 0.002519680 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.49D-03 DEPred=-5.24D-04 R=-4.74D+00 Trust test=-4.74D+00 RLast= 4.03D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00322 0.01451 0.01701 0.01976 Eigenvalues --- 0.02109 0.02273 0.02569 0.02664 0.03742 Eigenvalues --- 0.05518 0.06971 0.07118 0.15247 0.15963 Eigenvalues --- 0.15981 0.15993 0.18308 0.20139 0.20736 Eigenvalues --- 0.21942 0.23084 0.23500 0.24984 0.25000 Eigenvalues --- 0.29312 0.30407 0.33114 0.34475 0.35889 Eigenvalues --- 0.35965 0.36444 0.36817 0.41958 0.43322 Eigenvalues --- 0.56850 0.59988 1.08551 1.12417 RFO step: Lambda=-1.40425429D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.85245. Iteration 1 RMS(Cart)= 0.03227006 RMS(Int)= 0.00183037 Iteration 2 RMS(Cart)= 0.00246045 RMS(Int)= 0.00050553 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00050553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050553 ClnCor: largest displacement from symmetrization is 3.29D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77855 0.00147 0.01480 -0.02983 -0.01500 2.76355 R2 2.77855 0.00147 0.01480 -0.02983 -0.01500 2.76355 R3 3.01655 0.00056 -0.01419 0.02547 0.01128 3.02783 R4 2.08899 -0.00017 -0.00728 0.01681 0.00952 2.09851 R5 2.56239 -0.00025 0.00032 -0.00279 -0.00247 2.55992 R6 2.04705 0.00003 0.00066 -0.00172 -0.00106 2.04599 R7 2.68525 -0.00069 0.00249 -0.00671 -0.00425 2.68100 R8 2.04356 0.00019 0.00115 -0.00241 -0.00126 2.04230 R9 2.68525 -0.00069 0.00249 -0.00671 -0.00425 2.68100 R10 3.49008 0.00007 -0.00552 0.01288 0.00735 3.49743 R11 2.56239 -0.00025 0.00032 -0.00279 -0.00247 2.55992 R12 2.04356 0.00019 0.00115 -0.00241 -0.00126 2.04230 R13 2.04705 0.00003 0.00066 -0.00172 -0.00106 2.04599 R14 2.28260 -0.00120 0.00347 -0.00964 -0.00617 2.27643 R15 2.28260 -0.00120 0.00347 -0.00964 -0.00617 2.27643 A1 2.03720 -0.00074 -0.00853 0.01703 0.00860 2.04579 A2 1.95206 0.00064 -0.00564 0.01066 0.00501 1.95707 A3 1.88283 0.00016 0.00373 -0.00754 -0.00383 1.87900 A4 1.95206 0.00064 -0.00564 0.01066 0.00501 1.95707 A5 1.88283 0.00016 0.00373 -0.00754 -0.00383 1.87900 A6 1.72785 -0.00093 0.01739 -0.03377 -0.01638 1.71147 A7 2.11249 -0.00008 0.00619 -0.01546 -0.00926 2.10323 A8 2.06154 -0.00075 -0.00726 0.01271 0.00536 2.06689 A9 2.10883 0.00084 0.00135 0.00146 0.00272 2.11155 A10 2.08085 0.00039 0.00059 -0.00032 0.00032 2.08116 A11 2.11414 -0.00033 0.00111 -0.00401 -0.00290 2.11124 A12 2.08736 -0.00005 -0.00136 0.00391 0.00256 2.08993 A13 2.13291 0.00016 0.00132 -0.00320 -0.00187 2.13104 A14 2.07484 -0.00008 -0.00052 0.00134 0.00084 2.07568 A15 2.07484 -0.00008 -0.00052 0.00134 0.00084 2.07568 A16 2.08085 0.00039 0.00059 -0.00032 0.00032 2.08116 A17 2.08736 -0.00005 -0.00136 0.00391 0.00256 2.08993 A18 2.11414 -0.00033 0.00111 -0.00401 -0.00290 2.11124 A19 2.11249 -0.00008 0.00619 -0.01546 -0.00926 2.10323 A20 2.06154 -0.00075 -0.00726 0.01271 0.00536 2.06689 A21 2.10883 0.00084 0.00135 0.00146 0.00272 2.11155 A22 2.00530 0.00170 0.01395 -0.00846 0.00301 2.00830 A23 2.00530 0.00170 0.01395 -0.00846 0.00301 2.00830 A24 2.23575 0.00143 0.00313 0.03011 0.03075 2.26650 D1 0.14604 -0.00036 -0.06714 0.13649 0.06936 0.21540 D2 -3.02297 -0.00031 -0.04441 0.08274 0.03839 -2.98459 D3 2.42527 0.00052 -0.08882 0.17926 0.09042 2.51569 D4 -0.74375 0.00058 -0.06609 0.12551 0.05945 -0.68430 D5 -1.97575 -0.00018 -0.06908 0.14063 0.07152 -1.90423 D6 1.13842 -0.00013 -0.04635 0.08688 0.04055 1.17897 D7 -0.14604 0.00036 0.06714 -0.13649 -0.06936 -0.21540 D8 3.02297 0.00031 0.04441 -0.08274 -0.03839 2.98459 D9 -2.42527 -0.00052 0.08882 -0.17926 -0.09042 -2.51569 D10 0.74375 -0.00058 0.06609 -0.12551 -0.05945 0.68430 D11 1.97575 0.00018 0.06908 -0.14063 -0.07152 1.90423 D12 -1.13842 0.00013 0.04635 -0.08688 -0.04055 -1.17897 D13 -2.86403 0.00849 0.11136 0.00366 0.11503 -2.74900 D14 0.54185 -0.00862 -0.08927 -0.04750 -0.13680 0.40506 D15 -0.54185 0.00862 0.08927 0.04750 0.13680 -0.40506 D16 2.86403 -0.00849 -0.11136 -0.00366 -0.11503 2.74900 D17 1.43865 0.00856 0.10032 0.02558 0.12591 1.56456 D18 -1.43865 -0.00856 -0.10032 -0.02558 -0.12591 -1.56456 D19 -0.07971 0.00020 0.03166 -0.06263 -0.03097 -0.11068 D20 3.10607 -0.00008 0.02124 -0.05185 -0.03061 3.07545 D21 3.09005 0.00017 0.00832 -0.00759 0.00077 3.09082 D22 -0.00736 -0.00011 -0.00210 0.00319 0.00113 -0.00623 D23 0.00683 -0.00013 0.00656 -0.01524 -0.00867 -0.00184 D24 -3.09763 -0.00031 -0.00387 0.00112 -0.00275 -3.10039 D25 3.10493 0.00015 0.01686 -0.02605 -0.00916 3.09577 D26 0.00046 -0.00004 0.00643 -0.00969 -0.00325 -0.00278 D27 -0.00683 0.00013 -0.00656 0.01524 0.00867 0.00184 D28 -3.10493 -0.00015 -0.01686 0.02605 0.00916 -3.09577 D29 3.09763 0.00031 0.00387 -0.00112 0.00275 3.10039 D30 -0.00046 0.00004 -0.00643 0.00969 0.00325 0.00278 D31 0.07971 -0.00020 -0.03166 0.06263 0.03097 0.11068 D32 -3.09005 -0.00017 -0.00832 0.00759 -0.00077 -3.09082 D33 -3.10607 0.00008 -0.02124 0.05185 0.03061 -3.07545 D34 0.00736 0.00011 0.00210 -0.00319 -0.00113 0.00623 Item Value Threshold Converged? Maximum Force 0.008624 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.135648 0.001800 NO RMS Displacement 0.032425 0.001200 NO Predicted change in Energy=-9.911145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079343 -0.092717 0.053148 2 6 0 0.028096 -0.123112 1.514340 3 6 0 1.154329 0.054866 2.245781 4 6 0 2.405855 0.136005 1.582546 5 6 0 2.519570 0.034453 0.172036 6 6 0 1.400922 -0.143639 -0.570926 7 1 0 1.459331 -0.271428 -1.644460 8 1 0 3.496119 0.058843 -0.290296 9 35 0 3.945412 0.312933 2.594366 10 1 0 1.115930 0.094433 3.325112 11 1 0 -0.936017 -0.235612 1.993973 12 7 0 -0.941234 -1.135745 -0.608478 13 8 0 -0.670023 -1.471798 -1.733047 14 8 0 -1.869984 -1.453856 0.089644 15 1 0 -0.415559 0.843233 -0.281882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462407 0.000000 3 C 2.446429 1.354652 0.000000 4 C 2.793570 2.392809 1.418725 0.000000 5 C 2.446429 2.834440 2.482885 1.418725 0.000000 6 C 1.462407 2.496680 2.834440 2.392809 1.354652 7 H 2.195035 3.471088 3.915798 3.387548 2.125401 8 H 3.437337 3.913695 3.451911 2.168449 1.080738 9 Br 4.644226 4.086803 2.824581 1.850762 2.824581 10 H 3.437337 2.123582 1.080738 2.168449 3.451911 11 H 2.195035 1.082690 2.125401 3.387548 3.915798 12 N 1.602259 2.543891 3.735737 4.197730 3.735737 13 O 2.377794 3.584948 4.635735 4.799918 4.008945 14 O 2.377794 2.720909 4.008945 4.799918 4.635735 15 H 1.110484 2.087359 3.078173 3.454944 3.078173 6 7 8 9 10 6 C 0.000000 7 H 1.082690 0.000000 8 H 2.123582 2.468066 0.000000 9 Br 4.086803 4.948710 2.930478 0.000000 10 H 3.913695 4.994840 4.328712 2.930478 0.000000 11 H 3.471088 4.356279 4.994840 4.948710 2.468066 12 N 2.543891 2.753728 4.606342 6.019650 4.606342 13 O 2.720909 2.445993 4.667026 6.573737 5.588173 14 O 3.584948 3.935681 5.588173 6.573737 4.667026 15 H 2.087359 2.571828 3.989557 5.250913 3.989557 11 12 13 14 15 11 H 0.000000 12 N 2.753728 0.000000 13 O 3.935681 1.204635 0.000000 14 O 2.445993 1.204635 2.182300 0.000000 15 H 2.571828 2.073488 2.744085 2.744085 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807128 -1.677452 0.000000 2 6 0 -0.483209 -0.987990 1.248340 3 6 0 -0.142825 0.323182 1.241442 4 6 0 0.028667 0.988158 -0.000000 5 6 0 -0.142825 0.323182 -1.241442 6 6 0 -0.483209 -0.987990 -1.248340 7 1 0 -0.575673 -1.534927 -2.178140 8 1 0 0.038816 0.855378 -2.164356 9 35 0 0.558006 2.761607 -0.000000 10 1 0 0.038816 0.855378 2.164356 11 1 0 -0.575673 -1.534927 2.178140 12 7 0 -0.298419 -3.196810 0.000000 13 8 0 -0.142825 -3.682944 -1.091150 14 8 0 -0.142825 -3.682944 1.091150 15 1 0 -1.899188 -1.878898 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3960707 0.3885654 0.3572145 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.8177130804 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.10D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999665 0.000000 0.000000 -0.025888 Ang= -2.97 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000000 -0.000000 -0.002480 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A") (A') 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -3010.69480444 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008215871 -0.004013565 -0.005369377 2 6 -0.000924910 0.004321630 0.004256499 3 6 0.001711304 -0.001274722 0.000908640 4 6 0.001329904 0.000344053 0.000872150 5 6 0.001499553 -0.001271556 0.001230281 6 6 0.003583068 0.004254225 -0.002590930 7 1 -0.000732593 -0.000065689 -0.000339986 8 1 0.000689117 -0.000300012 -0.000115855 9 35 -0.001024905 0.000249767 -0.000677201 10 1 0.000163286 -0.000292149 0.000682860 11 1 -0.000602471 -0.000067634 -0.000537636 12 7 0.005313261 -0.000975759 0.003507570 13 8 -0.002953787 -0.000298858 -0.000672097 14 8 -0.001787676 -0.000316294 -0.002443371 15 1 0.001952719 -0.000293438 0.001288454 ------------------------------------------------------------------- Cartesian Forces: Max 0.008215871 RMS 0.002452948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004631674 RMS 0.001249744 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -2.74D-05 DEPred=-9.91D-04 R= 2.77D-02 Trust test= 2.77D-02 RLast= 5.17D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00651 0.01452 0.01786 0.01995 Eigenvalues --- 0.02114 0.02274 0.02567 0.02626 0.03553 Eigenvalues --- 0.05559 0.07027 0.07330 0.15327 0.15956 Eigenvalues --- 0.15971 0.15986 0.18543 0.20498 0.20790 Eigenvalues --- 0.21892 0.23241 0.24033 0.24978 0.25000 Eigenvalues --- 0.29927 0.30386 0.33217 0.35757 0.35889 Eigenvalues --- 0.35970 0.36444 0.37052 0.41867 0.43304 Eigenvalues --- 0.56804 0.60663 1.06600 1.12417 RFO step: Lambda=-1.45146730D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.48286. Iteration 1 RMS(Cart)= 0.03199372 RMS(Int)= 0.00043520 Iteration 2 RMS(Cart)= 0.00058689 RMS(Int)= 0.00019271 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019271 ClnCor: largest displacement from symmetrization is 1.06D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76355 0.00463 0.01563 0.00230 0.01805 2.78160 R2 2.76355 0.00463 0.01563 0.00230 0.01805 2.78160 R3 3.02783 0.00051 -0.01349 0.00366 -0.00983 3.01800 R4 2.09851 -0.00151 -0.00872 0.00175 -0.00697 2.09154 R5 2.55992 0.00243 0.00137 -0.00003 0.00134 2.56127 R6 2.04599 0.00031 0.00089 -0.00021 0.00068 2.04667 R7 2.68100 0.00082 0.00346 -0.00140 0.00194 2.68294 R8 2.04230 0.00067 0.00126 0.00034 0.00160 2.04390 R9 2.68100 0.00082 0.00346 -0.00140 0.00194 2.68294 R10 3.49743 -0.00120 -0.00668 0.00052 -0.00617 3.49127 R11 2.55992 0.00243 0.00137 -0.00003 0.00134 2.56127 R12 2.04230 0.00067 0.00126 0.00034 0.00160 2.04390 R13 2.04599 0.00031 0.00089 -0.00021 0.00068 2.04667 R14 2.27643 0.00005 0.00495 -0.00307 0.00187 2.27830 R15 2.27643 0.00005 0.00495 -0.00307 0.00187 2.27830 A1 2.04579 -0.00131 -0.00898 0.00165 -0.00668 2.03911 A2 1.95707 0.00089 -0.00561 0.00664 0.00113 1.95820 A3 1.87900 -0.00055 0.00396 -0.00929 -0.00566 1.87334 A4 1.95707 0.00089 -0.00561 0.00664 0.00113 1.95820 A5 1.87900 -0.00055 0.00396 -0.00929 -0.00566 1.87334 A6 1.71147 0.00083 0.01776 0.00142 0.01926 1.73073 A7 2.10323 0.00011 0.00798 -0.00226 0.00628 2.10951 A8 2.06689 -0.00081 -0.00670 -0.00142 -0.00829 2.05861 A9 2.11155 0.00073 -0.00055 0.00393 0.00322 2.11478 A10 2.08116 0.00032 0.00018 0.00134 0.00176 2.08292 A11 2.11124 -0.00001 0.00202 -0.00154 0.00037 2.11160 A12 2.08993 -0.00030 -0.00201 0.00037 -0.00177 2.08816 A13 2.13104 0.00077 0.00165 0.00049 0.00226 2.13330 A14 2.07568 -0.00038 -0.00070 -0.00015 -0.00092 2.07476 A15 2.07568 -0.00038 -0.00070 -0.00015 -0.00092 2.07476 A16 2.08116 0.00032 0.00018 0.00134 0.00176 2.08292 A17 2.08993 -0.00030 -0.00201 0.00037 -0.00177 2.08816 A18 2.11124 -0.00001 0.00202 -0.00154 0.00037 2.11160 A19 2.10323 0.00011 0.00798 -0.00226 0.00628 2.10951 A20 2.06689 -0.00081 -0.00670 -0.00142 -0.00829 2.05861 A21 2.11155 0.00073 -0.00055 0.00393 0.00322 2.11478 A22 2.00830 0.00195 0.00645 -0.00006 0.00631 2.01461 A23 2.00830 0.00195 0.00645 -0.00006 0.00631 2.01461 A24 2.26650 -0.00392 -0.01307 -0.00010 -0.01326 2.25324 D1 0.21540 -0.00177 -0.07152 -0.00158 -0.07311 0.14230 D2 -2.98459 -0.00102 -0.04369 0.00349 -0.04032 -3.02491 D3 2.51569 -0.00080 -0.09397 0.01709 -0.07689 2.43880 D4 -0.68430 -0.00005 -0.06614 0.02216 -0.04411 -0.72841 D5 -1.90423 0.00029 -0.07366 0.01694 -0.05676 -1.96099 D6 1.17897 0.00104 -0.04583 0.02201 -0.02398 1.15499 D7 -0.21540 0.00177 0.07152 0.00158 0.07311 -0.14230 D8 2.98459 0.00102 0.04369 -0.00349 0.04032 3.02491 D9 -2.51569 0.00080 0.09397 -0.01709 0.07689 -2.43880 D10 0.68430 0.00005 0.06614 -0.02216 0.04411 0.72841 D11 1.90423 -0.00029 0.07366 -0.01694 0.05676 1.96099 D12 -1.17897 -0.00104 0.04583 -0.02201 0.02398 -1.15499 D13 -2.74900 -0.00101 0.00754 -0.01601 -0.00864 -2.75765 D14 0.40506 0.00118 0.01549 0.00081 0.01612 0.42118 D15 -0.40506 -0.00118 -0.01549 -0.00081 -0.01612 -0.42118 D16 2.74900 0.00101 -0.00754 0.01601 0.00864 2.75765 D17 1.56456 -0.00110 -0.00397 -0.00841 -0.01238 1.55218 D18 -1.56456 0.00110 0.00397 0.00841 0.01238 -1.55218 D19 -0.11068 0.00080 0.03289 0.00345 0.03598 -0.07470 D20 3.07545 0.00063 0.02681 -0.00095 0.02564 3.10109 D21 3.09082 0.00008 0.00434 -0.00156 0.00252 3.09333 D22 -0.00623 -0.00009 -0.00173 -0.00596 -0.00783 -0.01406 D23 -0.00184 -0.00004 0.00790 -0.00516 0.00257 0.00073 D24 -3.10039 -0.00037 -0.00086 -0.01017 -0.01097 -3.11136 D25 3.09577 0.00014 0.01398 -0.00085 0.01283 3.10859 D26 -0.00278 -0.00019 0.00521 -0.00587 -0.00072 -0.00350 D27 0.00184 0.00004 -0.00790 0.00516 -0.00257 -0.00073 D28 -3.09577 -0.00014 -0.01398 0.00085 -0.01283 -3.10859 D29 3.10039 0.00037 0.00086 0.01017 0.01097 3.11136 D30 0.00278 0.00019 -0.00521 0.00587 0.00072 0.00350 D31 0.11068 -0.00080 -0.03289 -0.00345 -0.03598 0.07470 D32 -3.09082 -0.00008 -0.00434 0.00156 -0.00252 -3.09333 D33 -3.07545 -0.00063 -0.02681 0.00095 -0.02564 -3.10109 D34 0.00623 0.00009 0.00173 0.00596 0.00783 0.01406 Item Value Threshold Converged? Maximum Force 0.004632 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.109126 0.001800 NO RMS Displacement 0.031950 0.001200 NO Predicted change in Energy=-4.635970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065758 -0.080855 0.044087 2 6 0 0.020003 -0.085213 1.515327 3 6 0 1.152601 0.054058 2.246652 4 6 0 2.406291 0.113920 1.583051 5 6 0 2.519680 0.033617 0.170116 6 6 0 1.398972 -0.105832 -0.579269 7 1 0 1.454206 -0.214493 -1.655438 8 1 0 3.498346 0.052840 -0.289957 9 35 0 3.945524 0.255186 2.595008 10 1 0 1.117068 0.088446 3.327106 11 1 0 -0.947611 -0.178580 1.992822 12 7 0 -0.918747 -1.164817 -0.593387 13 8 0 -0.650694 -1.510246 -1.716935 14 8 0 -1.847892 -1.492345 0.101558 15 1 0 -0.441418 0.841175 -0.298886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471957 0.000000 3 C 2.459821 1.355363 0.000000 4 C 2.807924 2.395539 1.419750 0.000000 5 C 2.459821 2.841143 2.486227 1.419750 0.000000 6 C 1.471957 2.507850 2.841143 2.395539 1.355363 7 H 2.198643 3.482441 3.922931 3.391479 2.128248 8 H 3.451394 3.921349 3.454983 2.168980 1.081585 9 Br 4.655396 4.085499 2.821742 1.847499 2.821742 10 H 3.451394 2.125147 1.081585 2.168980 3.454983 11 H 2.198643 1.083050 2.128248 3.391479 3.922931 12 N 1.597059 2.548229 3.720479 4.174677 3.720479 13 O 2.378584 3.595563 4.626980 4.782570 3.999468 14 O 2.378584 2.732726 3.999468 4.782570 4.626980 15 H 1.106796 2.088653 3.104869 3.489990 3.104869 6 7 8 9 10 6 C 0.000000 7 H 1.083050 0.000000 8 H 2.125147 2.472754 0.000000 9 Br 4.085499 4.949096 2.926421 0.000000 10 H 3.921349 5.003116 4.330693 2.926421 0.000000 11 H 3.482441 4.368044 5.003116 4.949096 2.472754 12 N 2.548229 2.768027 4.591892 5.986937 4.591892 13 O 2.732726 2.472521 4.657686 6.544832 5.578812 14 O 3.595563 3.952694 5.578812 6.544832 4.657686 15 H 2.088653 2.558917 4.017872 5.288031 4.017872 11 12 13 14 15 11 H 0.000000 12 N 2.768027 0.000000 13 O 3.952694 1.205626 0.000000 14 O 2.472521 1.205626 2.177274 0.000000 15 H 2.558917 2.082925 2.753877 2.753877 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866506 -1.673112 -0.000000 2 6 0 -0.554965 -0.967937 1.253925 3 6 0 -0.162253 0.329240 1.243113 4 6 0 0.036889 0.985518 0.000000 5 6 0 -0.162253 0.329240 -1.243113 6 6 0 -0.554965 -0.967937 -1.253925 7 1 0 -0.672763 -1.510192 -2.184022 8 1 0 0.031258 0.860150 -2.165346 9 35 0 0.618824 2.738974 0.000000 10 1 0 0.031258 0.860150 2.165346 11 1 0 -0.672763 -1.510192 2.184022 12 7 0 -0.320269 -3.173853 -0.000000 13 8 0 -0.162253 -3.667243 -1.088637 14 8 0 -0.162253 -3.667243 1.088637 15 1 0 -1.953563 -1.881209 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3127275 0.3907161 0.3598247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.7727370458 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.11D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000000 0.000000 0.008050 Ang= 0.92 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') 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) = -3010.69525664 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725538 -0.000976742 -0.000468040 2 6 -0.000174185 0.000093533 -0.000045455 3 6 0.000546470 -0.000130462 0.000021460 4 6 -0.000066649 0.000320131 -0.000047029 5 6 0.000234554 -0.000125798 0.000495247 6 6 -0.000109761 0.000092570 -0.000143312 7 1 -0.000208246 0.000061626 -0.000088889 8 1 0.000084895 -0.000026212 -0.000041448 9 35 -0.000019681 0.000005355 -0.000013010 10 1 -0.000004748 -0.000024871 0.000094715 11 1 -0.000163409 0.000060956 -0.000156995 12 7 -0.000010679 -0.000353751 -0.000003548 13 8 -0.000028704 0.000353825 0.000546397 14 8 0.000493721 0.000346013 -0.000247144 15 1 0.000151961 0.000303827 0.000097052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976742 RMS 0.000288764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632507 RMS 0.000172476 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 DE= -4.52D-04 DEPred=-4.64D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 3.5676D-01 6.3428D-01 Trust test= 9.75D-01 RLast= 2.11D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00675 0.01458 0.01795 0.02006 Eigenvalues --- 0.02110 0.02282 0.02567 0.02638 0.03608 Eigenvalues --- 0.05638 0.06935 0.07691 0.15107 0.15970 Eigenvalues --- 0.15988 0.15994 0.18451 0.20382 0.20796 Eigenvalues --- 0.21950 0.23214 0.23807 0.24990 0.25000 Eigenvalues --- 0.30344 0.30409 0.33223 0.35859 0.35889 Eigenvalues --- 0.36084 0.36444 0.37543 0.41881 0.43322 Eigenvalues --- 0.56853 0.60059 1.05560 1.12417 RFO step: Lambda=-9.92634187D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.01846. Iteration 1 RMS(Cart)= 0.00223692 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 ClnCor: largest displacement from symmetrization is 2.92D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78160 -0.00003 0.00033 -0.00011 0.00022 2.78182 R2 2.78160 -0.00003 0.00033 -0.00011 0.00022 2.78182 R3 3.01800 -0.00063 -0.00018 -0.00224 -0.00242 3.01559 R4 2.09154 0.00015 -0.00013 0.00060 0.00047 2.09202 R5 2.56127 0.00046 0.00002 0.00063 0.00066 2.56192 R6 2.04667 0.00007 0.00001 0.00016 0.00017 2.04684 R7 2.68294 -0.00011 0.00004 -0.00039 -0.00035 2.68259 R8 2.04390 0.00009 0.00003 0.00026 0.00029 2.04418 R9 2.68294 -0.00011 0.00004 -0.00039 -0.00035 2.68259 R10 3.49127 -0.00002 -0.00011 0.00002 -0.00009 3.49117 R11 2.56127 0.00046 0.00002 0.00063 0.00066 2.56192 R12 2.04390 0.00009 0.00003 0.00026 0.00029 2.04418 R13 2.04667 0.00007 0.00001 0.00016 0.00017 2.04684 R14 2.27830 -0.00062 0.00003 -0.00078 -0.00074 2.27756 R15 2.27830 -0.00062 0.00003 -0.00078 -0.00074 2.27756 A1 2.03911 -0.00003 -0.00012 -0.00018 -0.00032 2.03880 A2 1.95820 0.00003 0.00002 0.00105 0.00108 1.95928 A3 1.87334 -0.00008 -0.00010 -0.00205 -0.00216 1.87119 A4 1.95820 0.00003 0.00002 0.00105 0.00108 1.95928 A5 1.87334 -0.00008 -0.00010 -0.00205 -0.00216 1.87119 A6 1.73073 0.00014 0.00036 0.00211 0.00246 1.73319 A7 2.10951 0.00000 0.00012 -0.00008 0.00002 2.10954 A8 2.05861 -0.00021 -0.00015 -0.00149 -0.00164 2.05696 A9 2.11478 0.00021 0.00006 0.00153 0.00159 2.11637 A10 2.08292 0.00002 0.00003 0.00016 0.00018 2.08310 A11 2.11160 -0.00002 0.00001 -0.00014 -0.00013 2.11148 A12 2.08816 -0.00001 -0.00003 0.00005 0.00002 2.08818 A13 2.13330 -0.00001 0.00004 -0.00015 -0.00011 2.13318 A14 2.07476 0.00001 -0.00002 0.00003 0.00002 2.07478 A15 2.07476 0.00001 -0.00002 0.00003 0.00002 2.07478 A16 2.08292 0.00002 0.00003 0.00016 0.00018 2.08310 A17 2.08816 -0.00001 -0.00003 0.00005 0.00002 2.08818 A18 2.11160 -0.00002 0.00001 -0.00014 -0.00013 2.11148 A19 2.10951 0.00000 0.00012 -0.00008 0.00002 2.10954 A20 2.05861 -0.00021 -0.00015 -0.00149 -0.00164 2.05696 A21 2.11478 0.00021 0.00006 0.00153 0.00159 2.11637 A22 2.01461 -0.00015 0.00012 -0.00052 -0.00040 2.01421 A23 2.01461 -0.00015 0.00012 -0.00052 -0.00040 2.01421 A24 2.25324 0.00029 -0.00024 0.00100 0.00076 2.25399 D1 0.14230 -0.00006 -0.00135 0.00144 0.00009 0.14239 D2 -3.02491 -0.00008 -0.00074 -0.00039 -0.00113 -3.02604 D3 2.43880 -0.00001 -0.00142 0.00393 0.00251 2.44131 D4 -0.72841 -0.00003 -0.00081 0.00211 0.00130 -0.72711 D5 -1.96099 0.00013 -0.00105 0.00581 0.00476 -1.95623 D6 1.15499 0.00011 -0.00044 0.00398 0.00354 1.15853 D7 -0.14230 0.00006 0.00135 -0.00144 -0.00009 -0.14239 D8 3.02491 0.00008 0.00074 0.00039 0.00113 3.02604 D9 -2.43880 0.00001 0.00142 -0.00393 -0.00251 -2.44131 D10 0.72841 0.00003 0.00081 -0.00211 -0.00130 0.72711 D11 1.96099 -0.00013 0.00105 -0.00581 -0.00476 1.95623 D12 -1.15499 -0.00011 0.00044 -0.00398 -0.00354 -1.15853 D13 -2.75765 -0.00007 -0.00016 -0.00128 -0.00143 -2.75908 D14 0.42118 0.00005 0.00030 -0.00048 -0.00018 0.42100 D15 -0.42118 -0.00005 -0.00030 0.00048 0.00018 -0.42100 D16 2.75765 0.00007 0.00016 0.00128 0.00143 2.75908 D17 1.55218 -0.00006 -0.00023 -0.00040 -0.00063 1.55155 D18 -1.55218 0.00006 0.00023 0.00040 0.00063 -1.55155 D19 -0.07470 0.00007 0.00066 0.00154 0.00221 -0.07249 D20 3.10109 0.00001 0.00047 -0.00080 -0.00032 3.10077 D21 3.09333 0.00010 0.00005 0.00347 0.00352 3.09685 D22 -0.01406 0.00004 -0.00014 0.00113 0.00099 -0.01307 D23 0.00073 -0.00008 0.00005 -0.00476 -0.00472 -0.00398 D24 -3.11136 -0.00004 -0.00020 -0.00156 -0.00177 -3.11313 D25 3.10859 -0.00002 0.00024 -0.00246 -0.00222 3.10637 D26 -0.00350 0.00002 -0.00001 0.00074 0.00073 -0.00277 D27 -0.00073 0.00008 -0.00005 0.00476 0.00472 0.00398 D28 -3.10859 0.00002 -0.00024 0.00246 0.00222 -3.10637 D29 3.11136 0.00004 0.00020 0.00156 0.00177 3.11313 D30 0.00350 -0.00002 0.00001 -0.00074 -0.00073 0.00277 D31 0.07470 -0.00007 -0.00066 -0.00154 -0.00221 0.07249 D32 -3.09333 -0.00010 -0.00005 -0.00347 -0.00352 -3.09685 D33 -3.10109 -0.00001 -0.00047 0.00080 0.00032 -3.10077 D34 0.01406 -0.00004 0.00014 -0.00113 -0.00099 0.01307 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.010986 0.001800 NO RMS Displacement 0.002237 0.001200 NO Predicted change in Energy=-5.122414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065782 -0.083362 0.044128 2 6 0 0.020265 -0.087329 1.515492 3 6 0 1.153184 0.052770 2.246808 4 6 0 2.406480 0.115837 1.583156 5 6 0 2.520042 0.032333 0.170608 6 6 0 1.399209 -0.107947 -0.579065 7 1 0 1.452852 -0.215889 -1.655476 8 1 0 3.498819 0.052123 -0.289561 9 35 0 3.945436 0.260999 2.594893 10 1 0 1.117612 0.087728 3.327393 11 1 0 -0.948195 -0.179988 1.991613 12 7 0 -0.919706 -1.164141 -0.594025 13 8 0 -0.652298 -1.507879 -1.717823 14 8 0 -1.849320 -1.489980 0.100403 15 1 0 -0.438074 0.841586 -0.296689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472073 0.000000 3 C 2.460239 1.355712 0.000000 4 C 2.808408 2.395803 1.419564 0.000000 5 C 2.460239 2.841112 2.485824 1.419564 0.000000 6 C 1.472073 2.507803 2.841112 2.395803 1.355712 7 H 2.197767 3.481935 3.922984 3.392372 2.129576 8 H 3.451876 3.921479 3.454732 2.168948 1.081736 9 Br 4.655824 4.085756 2.821558 1.847449 2.821558 10 H 3.451876 2.125511 1.081736 2.168948 3.454732 11 H 2.197767 1.083139 2.129576 3.392372 3.922984 12 N 1.595779 2.548163 3.721301 4.176359 3.721301 13 O 2.376838 3.595084 4.627493 4.784249 4.000270 14 O 2.376838 2.732262 4.000270 4.784249 4.627493 15 H 1.107048 2.087332 3.102210 3.485974 3.102210 6 7 8 9 10 6 C 0.000000 7 H 1.083139 0.000000 8 H 2.125511 2.474578 0.000000 9 Br 4.085756 4.950357 2.926289 0.000000 10 H 3.921479 5.003355 4.330563 2.926289 0.000000 11 H 3.481935 4.366643 5.003355 4.950357 2.474578 12 N 2.548163 2.766747 4.592969 5.989143 4.592969 13 O 2.732262 2.470785 4.658896 6.547335 5.579673 14 O 3.595084 3.951046 5.579673 6.547335 4.658896 15 H 2.087332 2.557373 4.015274 5.283321 4.015274 11 12 13 14 15 11 H 0.000000 12 N 2.766747 0.000000 13 O 3.951046 1.205232 0.000000 14 O 2.470785 1.205232 2.176954 0.000000 15 H 2.557373 2.084063 2.754178 2.754178 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860429 -1.675489 0.000000 2 6 0 -0.549903 -0.969582 1.253902 3 6 0 -0.159250 0.328580 1.242912 4 6 0 0.036094 0.985977 -0.000000 5 6 0 -0.159250 0.328580 -1.242912 6 6 0 -0.549903 -0.969582 -1.253902 7 1 0 -0.668341 -1.513036 -2.183321 8 1 0 0.033181 0.859953 -2.165282 9 35 0 0.612412 2.741234 -0.000000 10 1 0 0.033181 0.859953 2.165282 11 1 0 -0.668341 -1.513036 2.183321 12 7 0 -0.315976 -3.175516 0.000000 13 8 0 -0.159250 -3.668708 -1.088477 14 8 0 -0.159250 -3.668708 1.088477 15 1 0 -1.948427 -1.879977 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3198552 0.3905214 0.3595918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.7824554994 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.11D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000887 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') 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) = -3010.69526283 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286662 -0.000525213 -0.000183553 2 6 -0.000058965 0.000034597 -0.000031099 3 6 0.000082400 0.000089911 0.000059368 4 6 -0.000047221 -0.000173506 -0.000029380 5 6 0.000087916 0.000089829 0.000050990 6 6 -0.000051561 0.000034487 -0.000042346 7 1 -0.000007295 -0.000014100 -0.000010660 8 1 -0.000011156 -0.000021526 -0.000006809 9 35 0.000016247 0.000071417 0.000009993 10 1 -0.000010859 -0.000021530 -0.000007260 11 1 -0.000012803 -0.000014018 -0.000002295 12 7 0.000294268 0.000347565 0.000190309 13 8 0.000020226 -0.000016112 -0.000061440 14 8 -0.000048583 -0.000015083 0.000043078 15 1 0.000034049 0.000133283 0.000021104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525213 RMS 0.000129299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446819 RMS 0.000059320 Search for a local minimum. Step number 7 out of a maximum of 83 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 4 3 5 6 7 DE= -6.19D-06 DEPred=-5.12D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 6.0000D-01 4.5501D-02 Trust test= 1.21D+00 RLast= 1.52D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00605 0.01460 0.01732 0.01905 Eigenvalues --- 0.02110 0.02567 0.02612 0.02652 0.03501 Eigenvalues --- 0.05102 0.06920 0.07589 0.14655 0.15988 Eigenvalues --- 0.15994 0.16006 0.18462 0.20412 0.20802 Eigenvalues --- 0.21952 0.22917 0.23801 0.24988 0.25000 Eigenvalues --- 0.30409 0.30443 0.32795 0.35646 0.35889 Eigenvalues --- 0.36063 0.36444 0.37041 0.41967 0.43322 Eigenvalues --- 0.56852 0.59733 1.11186 1.12417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-3.10930311D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63221 -0.63221 Iteration 1 RMS(Cart)= 0.00270750 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 ClnCor: largest displacement from symmetrization is 5.21D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78182 0.00000 0.00014 0.00002 0.00016 2.78198 R2 2.78182 0.00000 0.00014 0.00002 0.00016 2.78198 R3 3.01559 -0.00045 -0.00153 -0.00097 -0.00250 3.01308 R4 2.09202 0.00009 0.00030 0.00020 0.00050 2.09252 R5 2.56192 0.00007 0.00042 -0.00016 0.00026 2.56218 R6 2.04684 0.00001 0.00011 -0.00005 0.00006 2.04690 R7 2.68259 -0.00000 -0.00022 0.00008 -0.00015 2.68244 R8 2.04418 -0.00001 0.00018 -0.00013 0.00005 2.04423 R9 2.68259 -0.00000 -0.00022 0.00008 -0.00015 2.68244 R10 3.49117 0.00002 -0.00006 0.00022 0.00016 3.49133 R11 2.56192 0.00007 0.00042 -0.00016 0.00026 2.56218 R12 2.04418 -0.00001 0.00018 -0.00013 0.00005 2.04423 R13 2.04684 0.00001 0.00011 -0.00005 0.00006 2.04690 R14 2.27756 0.00007 -0.00047 0.00024 -0.00023 2.27732 R15 2.27756 0.00007 -0.00047 0.00024 -0.00023 2.27732 A1 2.03880 0.00001 -0.00020 0.00021 0.00001 2.03881 A2 1.95928 0.00001 0.00068 0.00028 0.00096 1.96024 A3 1.87119 -0.00003 -0.00136 -0.00034 -0.00171 1.86948 A4 1.95928 0.00001 0.00068 0.00028 0.00096 1.96024 A5 1.87119 -0.00003 -0.00136 -0.00034 -0.00171 1.86948 A6 1.73319 0.00004 0.00156 -0.00025 0.00131 1.73450 A7 2.10954 -0.00001 0.00001 -0.00017 -0.00016 2.10938 A8 2.05696 -0.00001 -0.00104 0.00053 -0.00051 2.05646 A9 2.11637 0.00001 0.00101 -0.00036 0.00064 2.11701 A10 2.08310 -0.00001 0.00011 -0.00011 0.00000 2.08311 A11 2.11148 -0.00001 -0.00008 -0.00007 -0.00015 2.11133 A12 2.08818 0.00002 0.00001 0.00015 0.00016 2.08834 A13 2.13318 0.00002 -0.00007 0.00021 0.00014 2.13332 A14 2.07478 -0.00001 0.00001 -0.00003 -0.00002 2.07475 A15 2.07478 -0.00001 0.00001 -0.00003 -0.00002 2.07475 A16 2.08310 -0.00001 0.00011 -0.00011 0.00000 2.08311 A17 2.08818 0.00002 0.00001 0.00015 0.00016 2.08834 A18 2.11148 -0.00001 -0.00008 -0.00007 -0.00015 2.11133 A19 2.10954 -0.00001 0.00001 -0.00017 -0.00016 2.10938 A20 2.05696 -0.00001 -0.00104 0.00053 -0.00051 2.05646 A21 2.11637 0.00001 0.00101 -0.00036 0.00064 2.11701 A22 2.01421 -0.00000 -0.00025 0.00024 -0.00002 2.01419 A23 2.01421 -0.00000 -0.00025 0.00024 -0.00002 2.01419 A24 2.25399 0.00001 0.00048 -0.00046 0.00002 2.25401 D1 0.14239 -0.00001 0.00006 0.00123 0.00129 0.14367 D2 -3.02604 -0.00002 -0.00071 0.00100 0.00029 -3.02574 D3 2.44131 0.00002 0.00159 0.00215 0.00374 2.44505 D4 -0.72711 0.00001 0.00082 0.00192 0.00274 -0.72437 D5 -1.95623 0.00005 0.00301 0.00180 0.00480 -1.95143 D6 1.15853 0.00004 0.00224 0.00157 0.00381 1.16234 D7 -0.14239 0.00001 -0.00006 -0.00123 -0.00129 -0.14367 D8 3.02604 0.00002 0.00071 -0.00100 -0.00029 3.02574 D9 -2.44131 -0.00002 -0.00159 -0.00215 -0.00374 -2.44505 D10 0.72711 -0.00001 -0.00082 -0.00192 -0.00274 0.72437 D11 1.95623 -0.00005 -0.00301 -0.00180 -0.00480 1.95143 D12 -1.15853 -0.00004 -0.00224 -0.00157 -0.00381 -1.16234 D13 -2.75908 -0.00001 -0.00091 -0.00016 -0.00107 -2.76015 D14 0.42100 -0.00002 -0.00011 -0.00068 -0.00079 0.42020 D15 -0.42100 0.00002 0.00011 0.00068 0.00079 -0.42020 D16 2.75908 0.00001 0.00091 0.00016 0.00107 2.76015 D17 1.55155 0.00000 -0.00040 0.00026 -0.00014 1.55142 D18 -1.55155 -0.00000 0.00040 -0.00026 0.00014 -1.55142 D19 -0.07249 -0.00000 0.00140 -0.00175 -0.00036 -0.07284 D20 3.10077 -0.00000 -0.00020 -0.00064 -0.00084 3.09993 D21 3.09685 0.00000 0.00222 -0.00153 0.00069 3.09754 D22 -0.01307 0.00000 0.00062 -0.00042 0.00021 -0.01286 D23 -0.00398 0.00002 -0.00298 0.00233 -0.00065 -0.00463 D24 -3.11313 -0.00005 -0.00112 -0.00291 -0.00403 -3.11716 D25 3.10637 0.00002 -0.00140 0.00123 -0.00018 3.10620 D26 -0.00277 -0.00005 0.00046 -0.00402 -0.00356 -0.00633 D27 0.00398 -0.00002 0.00298 -0.00233 0.00065 0.00463 D28 -3.10637 -0.00002 0.00140 -0.00123 0.00018 -3.10620 D29 3.11313 0.00005 0.00112 0.00291 0.00403 3.11716 D30 0.00277 0.00005 -0.00046 0.00402 0.00356 0.00633 D31 0.07249 0.00000 -0.00140 0.00175 0.00036 0.07284 D32 -3.09685 -0.00000 -0.00222 0.00153 -0.00069 -3.09754 D33 -3.10077 0.00000 0.00020 0.00064 0.00084 -3.09993 D34 0.01307 -0.00000 -0.00062 0.00042 -0.00021 0.01286 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.015110 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy=-1.554723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066098 -0.085639 0.044358 2 6 0 0.020569 -0.089761 1.515807 3 6 0 1.153552 0.051584 2.247037 4 6 0 2.406648 0.115647 1.583269 5 6 0 2.520387 0.031147 0.170872 6 6 0 1.399596 -0.110381 -0.578877 7 1 0 1.452679 -0.218514 -1.655330 8 1 0 3.499123 0.051600 -0.289416 9 35 0 3.945158 0.268996 2.594631 10 1 0 1.117860 0.087206 3.327622 11 1 0 -0.948152 -0.182616 1.991432 12 7 0 -0.920957 -1.162395 -0.594866 13 8 0 -0.654385 -1.504923 -1.719099 14 8 0 -1.851290 -1.487027 0.098949 15 1 0 -0.434797 0.841938 -0.294535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472159 0.000000 3 C 2.460321 1.355849 0.000000 4 C 2.808369 2.395855 1.419486 0.000000 5 C 2.460321 2.841225 2.485782 1.419486 0.000000 6 C 1.472159 2.507956 2.841225 2.395855 1.355849 7 H 2.197545 3.481900 3.923123 3.392675 2.130104 8 H 3.451941 3.921626 3.454749 2.168998 1.081761 9 Br 4.655831 4.085948 2.821551 1.847534 2.821551 10 H 3.451941 2.125568 1.081761 2.168998 3.454749 11 H 2.197545 1.083172 2.130104 3.392675 3.923123 12 N 1.594456 2.547932 3.722062 4.177394 3.722062 13 O 2.375551 3.594838 4.628345 4.785583 4.001335 14 O 2.375551 2.731976 4.001335 4.785583 4.628345 15 H 1.107315 2.086327 3.099532 3.482450 3.099532 6 7 8 9 10 6 C 0.000000 7 H 1.083172 0.000000 8 H 2.125568 2.475200 0.000000 9 Br 4.085948 4.950988 2.926420 0.000000 10 H 3.921626 5.003537 4.330663 2.926420 0.000000 11 H 3.481900 4.366252 5.003537 4.950988 2.475200 12 N 2.547932 2.765799 4.593930 5.991731 4.593930 13 O 2.731976 2.469542 4.660299 6.550637 5.580781 14 O 3.594838 3.950042 5.580781 6.550637 4.660299 15 H 2.086327 2.557126 4.012529 5.278215 4.012529 11 12 13 14 15 11 H 0.000000 12 N 2.765799 0.000000 13 O 3.950042 1.205108 0.000000 14 O 2.469542 1.205108 2.176741 0.000000 15 H 2.557126 2.084203 2.754153 2.754153 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853371 -1.677717 -0.000000 2 6 0 -0.543559 -0.971455 1.253978 3 6 0 -0.155655 0.327673 1.242891 4 6 0 0.037870 0.985481 0.000000 5 6 0 -0.155655 0.327673 -1.242891 6 6 0 -0.543559 -0.971455 -1.253978 7 1 0 -0.661336 -1.515582 -2.183126 8 1 0 0.035471 0.859446 -2.165331 9 35 0 0.604244 2.744060 0.000000 10 1 0 0.035471 0.859446 2.165331 11 1 0 -0.661336 -1.515582 2.183126 12 7 0 -0.311512 -3.177277 -0.000000 13 8 0 -0.155655 -3.670677 -1.088370 14 8 0 -0.155655 -3.670677 1.088370 15 1 0 -1.942186 -1.879276 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3282588 0.3902908 0.3593008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.7688732157 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.10D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001078 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') 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) = -3010.69526457 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118862 -0.000249088 -0.000075800 2 6 0.000003652 -0.000008808 -0.000027931 3 6 -0.000083712 0.000000578 0.000036312 4 6 -0.000008575 0.000104870 -0.000006678 5 6 0.000000266 -0.000000678 -0.000091247 6 6 -0.000024291 -0.000008391 0.000014513 7 1 0.000051325 -0.000012309 0.000015180 8 1 -0.000021433 -0.000017752 0.000012752 9 35 0.000008221 -0.000032955 0.000005736 10 1 0.000003079 -0.000018118 -0.000024482 11 1 0.000034121 -0.000012052 0.000041313 12 7 0.000399586 0.000543421 0.000257717 13 8 0.000059865 -0.000160402 -0.000356275 14 8 -0.000305026 -0.000154946 0.000197979 15 1 0.000001783 0.000026630 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543421 RMS 0.000145688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391247 RMS 0.000076756 Search for a local minimum. Step number 8 out of a maximum of 83 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 4 3 5 6 7 8 DE= -1.75D-06 DEPred=-1.55D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 6.0000D-01 4.2905D-02 Trust test= 1.12D+00 RLast= 1.43D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00454 0.01461 0.01848 0.01959 Eigenvalues --- 0.02110 0.02567 0.02639 0.02995 0.03452 Eigenvalues --- 0.04784 0.06911 0.07515 0.14409 0.15988 Eigenvalues --- 0.15994 0.16010 0.18478 0.20330 0.20803 Eigenvalues --- 0.21359 0.21952 0.23420 0.24990 0.25000 Eigenvalues --- 0.29724 0.30408 0.32942 0.35615 0.35889 Eigenvalues --- 0.36157 0.36444 0.37882 0.42066 0.43321 Eigenvalues --- 0.56852 0.60855 1.12417 1.29589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.43895565D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24167 0.09232 -0.33399 Iteration 1 RMS(Cart)= 0.00136170 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 ClnCor: largest displacement from symmetrization is 9.82D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78198 0.00000 0.00011 0.00001 0.00012 2.78210 R2 2.78198 0.00000 0.00011 0.00001 0.00012 2.78210 R3 3.01308 -0.00029 -0.00141 -0.00023 -0.00164 3.01145 R4 2.09252 0.00002 0.00028 -0.00005 0.00023 2.09275 R5 2.56218 -0.00006 0.00028 -0.00022 0.00006 2.56225 R6 2.04690 -0.00001 0.00007 -0.00006 0.00001 2.04691 R7 2.68244 0.00002 -0.00015 0.00013 -0.00003 2.68242 R8 2.04423 -0.00003 0.00011 -0.00011 -0.00001 2.04423 R9 2.68244 0.00002 -0.00015 0.00013 -0.00003 2.68242 R10 3.49133 0.00001 0.00001 0.00005 0.00005 3.49139 R11 2.56218 -0.00006 0.00028 -0.00022 0.00006 2.56225 R12 2.04423 -0.00003 0.00011 -0.00011 -0.00001 2.04423 R13 2.04690 -0.00001 0.00007 -0.00006 0.00001 2.04691 R14 2.27732 0.00039 -0.00031 0.00041 0.00010 2.27743 R15 2.27732 0.00039 -0.00031 0.00041 0.00010 2.27743 A1 2.03881 0.00001 -0.00010 0.00009 -0.00002 2.03879 A2 1.96024 -0.00000 0.00059 -0.00013 0.00046 1.96070 A3 1.86948 -0.00000 -0.00113 0.00034 -0.00080 1.86868 A4 1.96024 -0.00000 0.00059 -0.00013 0.00046 1.96070 A5 1.86948 -0.00000 -0.00113 0.00034 -0.00080 1.86868 A6 1.73450 -0.00000 0.00114 -0.00053 0.00061 1.73511 A7 2.10938 0.00000 -0.00003 -0.00007 -0.00010 2.10928 A8 2.05646 0.00005 -0.00067 0.00063 -0.00005 2.05641 A9 2.11701 -0.00005 0.00069 -0.00055 0.00014 2.11714 A10 2.08311 -0.00001 0.00006 -0.00007 -0.00001 2.08310 A11 2.11133 0.00001 -0.00008 0.00003 -0.00005 2.11128 A12 2.08834 0.00000 0.00004 0.00001 0.00006 2.08840 A13 2.13332 0.00001 -0.00000 0.00007 0.00006 2.13338 A14 2.07475 -0.00000 -0.00000 -0.00005 -0.00004 2.07471 A15 2.07475 -0.00000 -0.00000 -0.00005 -0.00004 2.07471 A16 2.08311 -0.00001 0.00006 -0.00007 -0.00001 2.08310 A17 2.08834 0.00000 0.00004 0.00001 0.00006 2.08840 A18 2.11133 0.00001 -0.00008 0.00003 -0.00005 2.11128 A19 2.10938 0.00000 -0.00003 -0.00007 -0.00010 2.10928 A20 2.05646 0.00005 -0.00067 0.00063 -0.00005 2.05641 A21 2.11701 -0.00005 0.00069 -0.00055 0.00014 2.11714 A22 2.01419 0.00004 -0.00014 0.00021 0.00008 2.01427 A23 2.01419 0.00004 -0.00014 0.00021 0.00008 2.01427 A24 2.25401 -0.00008 0.00026 -0.00040 -0.00014 2.25387 D1 0.14367 0.00001 0.00034 0.00087 0.00121 0.14489 D2 -3.02574 0.00001 -0.00031 0.00122 0.00091 -3.02483 D3 2.44505 0.00002 0.00174 0.00062 0.00236 2.44741 D4 -0.72437 0.00002 0.00110 0.00096 0.00206 -0.72231 D5 -1.95143 0.00001 0.00275 0.00011 0.00286 -1.94857 D6 1.16234 0.00001 0.00210 0.00046 0.00256 1.16490 D7 -0.14367 -0.00001 -0.00034 -0.00087 -0.00121 -0.14489 D8 3.02574 -0.00001 0.00031 -0.00122 -0.00091 3.02483 D9 -2.44505 -0.00002 -0.00174 -0.00062 -0.00236 -2.44741 D10 0.72437 -0.00002 -0.00110 -0.00096 -0.00206 0.72231 D11 1.95143 -0.00001 -0.00275 -0.00011 -0.00286 1.94857 D12 -1.16234 -0.00001 -0.00210 -0.00046 -0.00256 -1.16490 D13 -2.76015 0.00001 -0.00074 0.00042 -0.00031 -2.76046 D14 0.42020 -0.00002 -0.00025 -0.00029 -0.00054 0.41966 D15 -0.42020 0.00002 0.00025 0.00029 0.00054 -0.41966 D16 2.76015 -0.00001 0.00074 -0.00042 0.00031 2.76046 D17 1.55142 0.00002 -0.00024 0.00036 0.00011 1.55153 D18 -1.55142 -0.00002 0.00024 -0.00036 -0.00011 -1.55153 D19 -0.07284 0.00000 0.00065 -0.00063 0.00003 -0.07282 D20 3.09993 0.00001 -0.00031 0.00028 -0.00003 3.09990 D21 3.09754 -0.00000 0.00134 -0.00100 0.00034 3.09788 D22 -0.01286 0.00001 0.00038 -0.00010 0.00028 -0.01259 D23 -0.00463 -0.00002 -0.00173 0.00037 -0.00136 -0.00599 D24 -3.11716 0.00003 -0.00156 0.00120 -0.00037 -3.11753 D25 3.10620 -0.00003 -0.00078 -0.00052 -0.00131 3.10489 D26 -0.00633 0.00002 -0.00062 0.00031 -0.00031 -0.00664 D27 0.00463 0.00002 0.00173 -0.00037 0.00136 0.00599 D28 -3.10620 0.00003 0.00078 0.00052 0.00131 -3.10489 D29 3.11716 -0.00003 0.00156 -0.00120 0.00037 3.11753 D30 0.00633 -0.00002 0.00062 -0.00031 0.00031 0.00664 D31 0.07284 -0.00000 -0.00065 0.00063 -0.00003 0.07282 D32 -3.09754 0.00000 -0.00134 0.00100 -0.00034 -3.09788 D33 -3.09993 -0.00001 0.00031 -0.00028 0.00003 -3.09990 D34 0.01286 -0.00001 -0.00038 0.00010 -0.00028 0.01259 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.005970 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-6.316296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066221 -0.086726 0.044450 2 6 0 0.020699 -0.091046 1.515963 3 6 0 1.153642 0.051367 2.247110 4 6 0 2.406588 0.116772 1.583218 5 6 0 2.520488 0.030929 0.170929 6 6 0 1.399779 -0.111666 -0.578802 7 1 0 1.452828 -0.220533 -1.655187 8 1 0 3.499229 0.051273 -0.289344 9 35 0 3.944988 0.272155 2.594488 10 1 0 1.117965 0.086879 3.327696 11 1 0 -0.947981 -0.184635 1.991540 12 7 0 -0.921556 -1.161237 -0.595272 13 8 0 -0.655362 -1.503370 -1.719773 14 8 0 -1.852281 -1.485474 0.098297 15 1 0 -0.433158 0.842174 -0.293458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472223 0.000000 3 C 2.460338 1.355882 0.000000 4 C 2.808297 2.395867 1.419473 0.000000 5 C 2.460338 2.841292 2.485803 1.419473 0.000000 6 C 1.472223 2.508052 2.841292 2.395867 1.355882 7 H 2.197578 3.481947 3.923183 3.392743 2.130219 8 H 3.451957 3.921678 3.454762 2.169019 1.081758 9 Br 4.655783 4.085972 2.821530 1.847562 2.821530 10 H 3.451957 2.125565 1.081758 2.169019 3.454762 11 H 2.197578 1.083177 2.130219 3.392743 3.923183 12 N 1.593588 2.547639 3.722363 4.177998 3.722363 13 O 2.374879 3.594678 4.628808 4.786455 4.001856 14 O 2.374879 2.731714 4.001856 4.786455 4.628808 15 H 1.107437 2.085879 3.098031 3.480270 3.098031 6 7 8 9 10 6 C 0.000000 7 H 1.083177 0.000000 8 H 2.125565 2.475311 0.000000 9 Br 4.085972 4.951095 2.926427 0.000000 10 H 3.921678 5.003575 4.330666 2.926427 0.000000 11 H 3.481947 4.366210 5.003575 4.951095 2.475311 12 N 2.547639 2.765148 4.594248 5.992697 4.594248 13 O 2.731714 2.468665 4.660866 6.551989 5.581265 14 O 3.594678 3.949497 5.581265 6.551989 4.660866 15 H 2.085879 2.557459 4.011136 5.275729 4.011136 11 12 13 14 15 11 H 0.000000 12 N 2.765148 0.000000 13 O 3.949497 1.205163 0.000000 14 O 2.468665 1.205163 2.176767 0.000000 15 H 2.557459 2.084054 2.754147 2.754147 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850185 -1.678686 -0.000000 2 6 0 -0.540550 -0.972296 1.254026 3 6 0 -0.154356 0.327376 1.242901 4 6 0 0.037503 0.985623 0.000000 5 6 0 -0.154356 0.327376 -1.242901 6 6 0 -0.540550 -0.972296 -1.254026 7 1 0 -0.657356 -1.516761 -2.183105 8 1 0 0.036591 0.859220 -2.165333 9 35 0 0.601005 2.745155 0.000000 10 1 0 0.036591 0.859220 2.165333 11 1 0 -0.657356 -1.516761 2.183105 12 7 0 -0.309934 -3.177903 -0.000000 13 8 0 -0.154356 -3.671496 -1.088383 14 8 0 -0.154356 -3.671496 1.088383 15 1 0 -1.939419 -1.878649 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3318117 0.3902022 0.3591822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.7674665695 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.10D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000434 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (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) = -3010.69526528 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055663 -0.000112404 -0.000035539 2 6 0.000030117 -0.000017425 -0.000022845 3 6 -0.000125844 0.000031144 0.000007643 4 6 0.000025443 -0.000007158 0.000016821 5 6 -0.000042445 0.000029897 -0.000119036 6 6 -0.000009236 -0.000016836 0.000036930 7 1 0.000054157 -0.000014658 0.000020640 8 1 -0.000018043 -0.000003026 0.000015511 9 35 0.000003908 -0.000016429 0.000002735 10 1 0.000007087 -0.000003402 -0.000022660 11 1 0.000040234 -0.000014450 0.000041788 12 7 0.000383550 0.000483046 0.000247754 13 8 0.000042163 -0.000168158 -0.000373918 14 8 -0.000328299 -0.000162619 0.000188798 15 1 -0.000007130 -0.000007521 -0.000004620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483046 RMS 0.000137069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405988 RMS 0.000075575 Search for a local minimum. Step number 9 out of a maximum of 83 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 4 3 5 6 7 8 9 DE= -7.05D-07 DEPred=-6.32D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.21D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00406 0.01461 0.01851 0.02077 Eigenvalues --- 0.02110 0.02567 0.02652 0.03351 0.03562 Eigenvalues --- 0.04606 0.06906 0.07600 0.13856 0.15988 Eigenvalues --- 0.15994 0.16032 0.17447 0.18485 0.20727 Eigenvalues --- 0.20817 0.21952 0.23373 0.24989 0.25000 Eigenvalues --- 0.29301 0.30408 0.33092 0.35741 0.35889 Eigenvalues --- 0.36166 0.36444 0.38689 0.42006 0.43321 Eigenvalues --- 0.56851 0.61623 1.12417 1.19622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.14227281D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24997 -1.15054 -0.27196 0.17253 Iteration 1 RMS(Cart)= 0.00153053 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 2.79D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78210 -0.00000 0.00013 -0.00000 0.00013 2.78222 R2 2.78210 -0.00000 0.00013 -0.00000 0.00013 2.78222 R3 3.01145 -0.00019 -0.00188 -0.00077 -0.00265 3.00879 R4 2.09275 -0.00000 0.00026 -0.00004 0.00022 2.09297 R5 2.56225 -0.00009 -0.00001 -0.00005 -0.00006 2.56219 R6 2.04691 -0.00002 -0.00001 -0.00002 -0.00003 2.04688 R7 2.68242 0.00003 0.00001 0.00004 0.00005 2.68247 R8 2.04423 -0.00002 -0.00005 0.00000 -0.00005 2.04418 R9 2.68242 0.00003 0.00001 0.00004 0.00005 2.68247 R10 3.49139 0.00000 0.00010 -0.00007 0.00003 3.49142 R11 2.56225 -0.00009 -0.00001 -0.00005 -0.00006 2.56219 R12 2.04423 -0.00002 -0.00005 0.00000 -0.00005 2.04418 R13 2.04691 -0.00002 -0.00001 -0.00002 -0.00003 2.04688 R14 2.27743 0.00041 0.00023 0.00030 0.00054 2.27796 R15 2.27743 0.00041 0.00023 0.00030 0.00054 2.27796 A1 2.03879 0.00000 0.00003 -0.00011 -0.00008 2.03871 A2 1.96070 -0.00000 0.00048 0.00004 0.00052 1.96122 A3 1.86868 0.00000 -0.00079 -0.00005 -0.00084 1.86784 A4 1.96070 -0.00000 0.00048 0.00004 0.00052 1.96122 A5 1.86868 0.00000 -0.00079 -0.00005 -0.00084 1.86784 A6 1.73511 -0.00001 0.00047 0.00018 0.00064 1.73575 A7 2.10928 0.00001 -0.00014 0.00007 -0.00007 2.10921 A8 2.05641 0.00005 0.00018 0.00004 0.00022 2.05663 A9 2.11714 -0.00006 -0.00004 -0.00012 -0.00016 2.11698 A10 2.08310 -0.00000 -0.00004 0.00003 -0.00001 2.08309 A11 2.11128 0.00001 -0.00006 0.00007 0.00001 2.11129 A12 2.08840 -0.00000 0.00009 -0.00011 -0.00002 2.08838 A13 2.13338 -0.00001 0.00011 -0.00010 0.00001 2.13339 A14 2.07471 0.00000 -0.00006 0.00005 -0.00001 2.07470 A15 2.07471 0.00000 -0.00006 0.00005 -0.00001 2.07470 A16 2.08310 -0.00000 -0.00004 0.00003 -0.00001 2.08309 A17 2.08840 -0.00000 0.00009 -0.00011 -0.00002 2.08838 A18 2.11128 0.00001 -0.00006 0.00007 0.00001 2.11129 A19 2.10928 0.00001 -0.00014 0.00007 -0.00007 2.10921 A20 2.05641 0.00005 0.00018 0.00004 0.00022 2.05663 A21 2.11714 -0.00006 -0.00004 -0.00012 -0.00016 2.11698 A22 2.01427 0.00005 0.00016 0.00016 0.00032 2.01459 A23 2.01427 0.00005 0.00016 0.00016 0.00032 2.01459 A24 2.25387 -0.00011 -0.00030 -0.00032 -0.00063 2.25324 D1 0.14489 0.00001 0.00163 0.00009 0.00172 0.14661 D2 -3.02483 0.00001 0.00137 -0.00013 0.00123 -3.02359 D3 2.44741 0.00001 0.00289 0.00008 0.00296 2.45037 D4 -0.72231 0.00001 0.00262 -0.00015 0.00248 -0.71983 D5 -1.94857 -0.00000 0.00323 0.00027 0.00350 -1.94507 D6 1.16490 -0.00000 0.00297 0.00005 0.00302 1.16792 D7 -0.14489 -0.00001 -0.00163 -0.00009 -0.00172 -0.14661 D8 3.02483 -0.00001 -0.00137 0.00013 -0.00123 3.02359 D9 -2.44741 -0.00001 -0.00289 -0.00008 -0.00296 -2.45037 D10 0.72231 -0.00001 -0.00262 0.00015 -0.00248 0.71983 D11 1.94857 0.00000 -0.00323 -0.00027 -0.00350 1.94507 D12 -1.16490 0.00000 -0.00297 -0.00005 -0.00302 -1.16792 D13 -2.76046 0.00001 -0.00025 -0.00001 -0.00027 -2.76073 D14 0.41966 -0.00001 -0.00073 0.00010 -0.00062 0.41904 D15 -0.41966 0.00001 0.00073 -0.00010 0.00062 -0.41904 D16 2.76046 -0.00001 0.00025 0.00001 0.00027 2.76073 D17 1.55153 0.00001 0.00024 -0.00006 0.00018 1.55171 D18 -1.55153 -0.00001 -0.00024 0.00006 -0.00018 -1.55171 D19 -0.07282 -0.00001 -0.00038 -0.00031 -0.00069 -0.07351 D20 3.09990 0.00000 -0.00007 -0.00013 -0.00020 3.09969 D21 3.09788 -0.00001 -0.00012 -0.00008 -0.00020 3.09769 D22 -0.01259 0.00000 0.00020 0.00009 0.00029 -0.01229 D23 -0.00599 0.00001 -0.00096 0.00053 -0.00043 -0.00642 D24 -3.11753 0.00002 -0.00055 0.00050 -0.00006 -3.11758 D25 3.10489 -0.00000 -0.00127 0.00036 -0.00091 3.10398 D26 -0.00664 0.00001 -0.00087 0.00033 -0.00054 -0.00718 D27 0.00599 -0.00001 0.00096 -0.00053 0.00043 0.00642 D28 -3.10489 0.00000 0.00127 -0.00036 0.00091 -3.10398 D29 3.11753 -0.00002 0.00055 -0.00050 0.00006 3.11758 D30 0.00664 -0.00001 0.00087 -0.00033 0.00054 0.00718 D31 0.07282 0.00001 0.00038 0.00031 0.00069 0.07351 D32 -3.09788 0.00001 0.00012 0.00008 0.00020 -3.09769 D33 -3.09990 -0.00000 0.00007 0.00013 0.00020 -3.09969 D34 0.01259 -0.00000 -0.00020 -0.00009 -0.00029 0.01229 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.005967 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-5.550484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066305 -0.087987 0.044518 2 6 0 0.020835 -0.092581 1.516098 3 6 0 1.153624 0.051343 2.247130 4 6 0 2.406500 0.117769 1.583150 5 6 0 2.520499 0.030905 0.170905 6 6 0 1.399943 -0.113202 -0.578709 7 1 0 1.453276 -0.223042 -1.654966 8 1 0 3.499239 0.051244 -0.289308 9 35 0 3.944769 0.275313 2.594313 10 1 0 1.118002 0.086849 3.327691 11 1 0 -0.947623 -0.187142 1.991899 12 7 0 -0.922040 -1.159654 -0.595606 13 8 0 -0.656426 -1.501608 -1.720603 14 8 0 -1.853449 -1.483710 0.097624 15 1 0 -0.431367 0.842367 -0.292281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472290 0.000000 3 C 2.460320 1.355851 0.000000 4 C 2.808245 2.395859 1.419500 0.000000 5 C 2.460320 2.841323 2.485855 1.419500 0.000000 6 C 1.472290 2.508104 2.841323 2.395859 1.355851 7 H 2.197766 3.482034 3.923191 3.392666 2.130083 8 H 3.451936 3.921667 3.454769 2.169010 1.081731 9 Br 4.655741 4.085970 2.821558 1.847577 2.821558 10 H 3.451936 2.125521 1.081731 2.169010 3.454769 11 H 2.197766 1.083161 2.130083 3.392666 3.923191 12 N 1.592185 2.546949 3.722370 4.178273 3.722370 13 O 2.374093 3.594479 4.629346 4.787347 4.002405 14 O 2.374093 2.731346 4.002405 4.787347 4.629346 15 H 1.107551 2.085389 3.096211 3.477897 3.096211 6 7 8 9 10 6 C 0.000000 7 H 1.083161 0.000000 8 H 2.125521 2.475120 0.000000 9 Br 4.085970 4.950987 2.926427 0.000000 10 H 3.921667 5.003530 4.330616 2.926427 0.000000 11 H 3.482034 4.366375 5.003530 4.950987 2.475120 12 N 2.546949 2.764347 4.594322 5.993375 4.594322 13 O 2.731346 2.467770 4.661492 6.553392 5.581852 14 O 3.594479 3.949087 5.581852 6.553392 4.661492 15 H 2.085389 2.558102 4.009432 5.273001 4.009432 11 12 13 14 15 11 H 0.000000 12 N 2.764347 0.000000 13 O 3.949087 1.205447 0.000000 14 O 2.467770 1.205447 2.176955 0.000000 15 H 2.558102 2.083472 2.754084 2.754084 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846791 -1.679734 -0.000000 2 6 0 -0.537255 -0.973207 1.254052 3 6 0 -0.153234 0.327076 1.242928 4 6 0 0.037285 0.985721 0.000000 5 6 0 -0.153234 0.327076 -1.242928 6 6 0 -0.537255 -0.973207 -1.254052 7 1 0 -0.652750 -1.517823 -2.183187 8 1 0 0.037443 0.859052 -2.165308 9 35 0 0.597774 2.746231 0.000000 10 1 0 0.037443 0.859052 2.165308 11 1 0 -0.652750 -1.517823 2.183187 12 7 0 -0.308623 -3.178209 -0.000000 13 8 0 -0.153234 -3.672348 -1.088478 14 8 0 -0.153234 -3.672348 1.088478 15 1 0 -1.936479 -1.877848 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3355407 0.3901223 0.3590660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.7690208601 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.10D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000426 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (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) = -3010.69526605 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005343 -0.000006194 -0.000003456 2 6 0.000026162 0.000003958 0.000015950 3 6 -0.000072950 0.000012076 -0.000022298 4 6 0.000035337 -0.000023400 0.000023494 5 6 -0.000049209 0.000011721 -0.000058359 6 6 0.000025028 0.000003975 0.000017672 7 1 0.000019363 -0.000011464 0.000009504 8 1 -0.000003479 0.000009474 0.000004627 9 35 -0.000006316 -0.000012885 -0.000004031 10 1 0.000002961 0.000009377 -0.000005154 11 1 0.000016280 -0.000011417 0.000014187 12 7 0.000136387 0.000143377 0.000088378 13 8 0.000006430 -0.000059242 -0.000141066 14 8 -0.000127564 -0.000057238 0.000062465 15 1 -0.000003087 -0.000012119 -0.000001913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143377 RMS 0.000049879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149915 RMS 0.000028535 Search for a local minimum. Step number 10 out of a maximum of 83 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 4 3 5 6 7 8 9 10 DE= -7.77D-07 DEPred=-5.55D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.86D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00419 0.01461 0.01869 0.02110 Eigenvalues --- 0.02152 0.02567 0.02637 0.03341 0.03589 Eigenvalues --- 0.04570 0.06901 0.07665 0.12947 0.15375 Eigenvalues --- 0.15987 0.15994 0.16078 0.18491 0.20746 Eigenvalues --- 0.20830 0.21951 0.23504 0.24989 0.25000 Eigenvalues --- 0.29172 0.30407 0.32955 0.35781 0.35889 Eigenvalues --- 0.36101 0.36444 0.37848 0.41989 0.43321 Eigenvalues --- 0.56851 0.61127 0.96219 1.12417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.79284029D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.61112 -1.09260 0.36744 0.11404 0.00000 Iteration 1 RMS(Cart)= 0.00027843 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.02D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78222 0.00001 -0.00000 0.00005 0.00005 2.78228 R2 2.78222 0.00001 -0.00000 0.00005 0.00005 2.78228 R3 3.00879 -0.00003 -0.00055 -0.00005 -0.00060 3.00820 R4 2.09297 -0.00001 -0.00004 0.00003 -0.00001 2.09296 R5 2.56219 -0.00006 -0.00010 -0.00002 -0.00011 2.56207 R6 2.04688 -0.00001 -0.00003 0.00001 -0.00002 2.04686 R7 2.68247 0.00002 0.00006 -0.00000 0.00006 2.68252 R8 2.04418 -0.00000 -0.00003 0.00002 -0.00001 2.04416 R9 2.68247 0.00002 0.00006 -0.00000 0.00006 2.68252 R10 3.49142 -0.00001 -0.00003 -0.00005 -0.00007 3.49134 R11 2.56219 -0.00006 -0.00010 -0.00002 -0.00011 2.56207 R12 2.04418 -0.00000 -0.00003 0.00002 -0.00001 2.04416 R13 2.04688 -0.00001 -0.00003 0.00001 -0.00002 2.04686 R14 2.27796 0.00015 0.00031 -0.00006 0.00025 2.27821 R15 2.27796 0.00015 0.00031 -0.00006 0.00025 2.27821 A1 2.03871 0.00000 -0.00004 0.00002 -0.00002 2.03869 A2 1.96122 0.00000 -0.00001 0.00007 0.00006 1.96127 A3 1.86784 0.00000 0.00006 -0.00014 -0.00007 1.86776 A4 1.96122 0.00000 -0.00001 0.00007 0.00006 1.96127 A5 1.86784 0.00000 0.00006 -0.00014 -0.00007 1.86776 A6 1.73575 -0.00001 -0.00005 0.00009 0.00004 1.73579 A7 2.10921 0.00000 0.00002 -0.00002 -0.00000 2.10921 A8 2.05663 0.00002 0.00021 -0.00007 0.00014 2.05677 A9 2.11698 -0.00002 -0.00024 0.00010 -0.00014 2.11685 A10 2.08309 0.00000 -0.00000 0.00003 0.00003 2.08312 A11 2.11129 0.00000 0.00005 -0.00003 0.00001 2.11130 A12 2.08838 -0.00001 -0.00006 0.00000 -0.00006 2.08832 A13 2.13339 -0.00001 -0.00004 -0.00001 -0.00005 2.13334 A14 2.07470 0.00000 0.00002 0.00001 0.00002 2.07472 A15 2.07470 0.00000 0.00002 0.00001 0.00002 2.07472 A16 2.08309 0.00000 -0.00000 0.00003 0.00003 2.08312 A17 2.08838 -0.00001 -0.00006 0.00000 -0.00006 2.08832 A18 2.11129 0.00000 0.00005 -0.00003 0.00001 2.11130 A19 2.10921 0.00000 0.00002 -0.00002 -0.00000 2.10921 A20 2.05663 0.00002 0.00021 -0.00007 0.00014 2.05677 A21 2.11698 -0.00002 -0.00024 0.00010 -0.00014 2.11685 A22 2.01459 0.00002 0.00016 -0.00003 0.00014 2.01472 A23 2.01459 0.00002 0.00016 -0.00003 0.00014 2.01472 A24 2.25324 -0.00005 -0.00032 0.00004 -0.00027 2.25297 D1 0.14661 0.00000 0.00032 -0.00026 0.00006 0.14667 D2 -3.02359 0.00000 0.00028 -0.00006 0.00022 -3.02337 D3 2.45037 0.00000 0.00025 -0.00006 0.00019 2.45056 D4 -0.71983 0.00001 0.00021 0.00014 0.00035 -0.71948 D5 -1.94507 -0.00000 0.00022 0.00001 0.00022 -1.94484 D6 1.16792 -0.00000 0.00018 0.00021 0.00038 1.16830 D7 -0.14661 -0.00000 -0.00032 0.00026 -0.00006 -0.14667 D8 3.02359 -0.00000 -0.00028 0.00006 -0.00022 3.02337 D9 -2.45037 -0.00000 -0.00025 0.00006 -0.00019 -2.45056 D10 0.71983 -0.00001 -0.00021 -0.00014 -0.00035 0.71948 D11 1.94507 0.00000 -0.00022 -0.00001 -0.00022 1.94484 D12 -1.16792 0.00000 -0.00018 -0.00021 -0.00038 -1.16830 D13 -2.76073 -0.00000 0.00011 -0.00017 -0.00006 -2.76079 D14 0.41904 0.00000 -0.00003 -0.00000 -0.00003 0.41900 D15 -0.41904 -0.00000 0.00003 0.00000 0.00003 -0.41900 D16 2.76073 0.00000 -0.00011 0.00017 0.00006 2.76079 D17 1.55171 -0.00000 0.00007 -0.00008 -0.00001 1.55170 D18 -1.55171 0.00000 -0.00007 0.00008 0.00001 -1.55170 D19 -0.07351 -0.00001 -0.00039 0.00003 -0.00037 -0.07388 D20 3.09969 0.00000 -0.00001 -0.00001 -0.00002 3.09967 D21 3.09769 -0.00001 -0.00036 -0.00017 -0.00054 3.09715 D22 -0.01229 -0.00000 0.00002 -0.00021 -0.00019 -0.01249 D23 -0.00642 0.00001 0.00047 0.00022 0.00069 -0.00573 D24 -3.11758 0.00001 0.00060 0.00019 0.00079 -3.11679 D25 3.10398 0.00001 0.00009 0.00026 0.00035 3.10433 D26 -0.00718 0.00001 0.00023 0.00023 0.00046 -0.00673 D27 0.00642 -0.00001 -0.00047 -0.00022 -0.00069 0.00573 D28 -3.10398 -0.00001 -0.00009 -0.00026 -0.00035 -3.10433 D29 3.11758 -0.00001 -0.00060 -0.00019 -0.00079 3.11679 D30 0.00718 -0.00001 -0.00023 -0.00023 -0.00046 0.00673 D31 0.07351 0.00001 0.00039 -0.00003 0.00037 0.07388 D32 -3.09769 0.00001 0.00036 0.00017 0.00054 -3.09715 D33 -3.09969 -0.00000 0.00001 0.00001 0.00002 -3.09967 D34 0.01229 0.00000 -0.00002 0.00021 0.00019 0.01249 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001631 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-8.434660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4723 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4723 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5922 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3559 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4195 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4195 -DE/DX = 0.0 ! ! R10 R(4,9) 1.8476 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3559 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2054 -DE/DX = 0.0001 ! ! R15 R(12,14) 1.2054 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 116.8093 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.3694 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0191 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.3694 -DE/DX = 0.0 ! ! A5 A(6,1,15) 107.0191 -DE/DX = 0.0 ! ! A6 A(12,1,15) 99.4511 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8488 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.8361 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.2943 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3524 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.9678 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.6552 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.2344 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.8716 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8716 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3524 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.6552 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.9678 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.8488 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.8361 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.2943 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.4274 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.4274 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.1014 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 8.3999 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.2392 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 140.3959 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -41.2433 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -111.4441 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 66.9168 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -8.3999 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 173.2392 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -140.3959 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 41.2433 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 111.4441 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -66.9168 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -158.1783 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 24.009 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -24.009 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 158.1783 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 88.9064 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -88.9064 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -4.2118 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 177.5993 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.4845 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.7044 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.368 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.6244 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.845 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.4115 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.368 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -177.845 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.6244 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.4115 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 4.2118 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -177.4845 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -177.5993 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.7044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066305 -0.087987 0.044518 2 6 0 0.020835 -0.092581 1.516098 3 6 0 1.153624 0.051343 2.247130 4 6 0 2.406500 0.117769 1.583150 5 6 0 2.520499 0.030905 0.170905 6 6 0 1.399943 -0.113202 -0.578709 7 1 0 1.453276 -0.223042 -1.654966 8 1 0 3.499239 0.051244 -0.289308 9 35 0 3.944769 0.275313 2.594313 10 1 0 1.118002 0.086849 3.327691 11 1 0 -0.947623 -0.187142 1.991899 12 7 0 -0.922040 -1.159654 -0.595606 13 8 0 -0.656426 -1.501608 -1.720603 14 8 0 -1.853449 -1.483710 0.097624 15 1 0 -0.431367 0.842367 -0.292281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472290 0.000000 3 C 2.460320 1.355851 0.000000 4 C 2.808245 2.395859 1.419500 0.000000 5 C 2.460320 2.841323 2.485855 1.419500 0.000000 6 C 1.472290 2.508104 2.841323 2.395859 1.355851 7 H 2.197766 3.482034 3.923191 3.392666 2.130083 8 H 3.451936 3.921667 3.454769 2.169010 1.081731 9 Br 4.655741 4.085970 2.821558 1.847577 2.821558 10 H 3.451936 2.125521 1.081731 2.169010 3.454769 11 H 2.197766 1.083161 2.130083 3.392666 3.923191 12 N 1.592185 2.546949 3.722370 4.178273 3.722370 13 O 2.374093 3.594479 4.629346 4.787347 4.002405 14 O 2.374093 2.731346 4.002405 4.787347 4.629346 15 H 1.107551 2.085389 3.096211 3.477897 3.096211 6 7 8 9 10 6 C 0.000000 7 H 1.083161 0.000000 8 H 2.125521 2.475120 0.000000 9 Br 4.085970 4.950987 2.926427 0.000000 10 H 3.921667 5.003530 4.330616 2.926427 0.000000 11 H 3.482034 4.366375 5.003530 4.950987 2.475120 12 N 2.546949 2.764347 4.594322 5.993375 4.594322 13 O 2.731346 2.467770 4.661492 6.553392 5.581852 14 O 3.594479 3.949087 5.581852 6.553392 4.661492 15 H 2.085389 2.558102 4.009432 5.273001 4.009432 11 12 13 14 15 11 H 0.000000 12 N 2.764347 0.000000 13 O 3.949087 1.205447 0.000000 14 O 2.467770 1.205447 2.176955 0.000000 15 H 2.558102 2.083472 2.754084 2.754084 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846791 -1.679734 -0.000000 2 6 0 -0.537255 -0.973207 1.254052 3 6 0 -0.153234 0.327076 1.242928 4 6 0 0.037285 0.985721 0.000000 5 6 0 -0.153234 0.327076 -1.242928 6 6 0 -0.537255 -0.973207 -1.254052 7 1 0 -0.652750 -1.517823 -2.183187 8 1 0 0.037443 0.859052 -2.165308 9 35 0 0.597774 2.746231 0.000000 10 1 0 0.037443 0.859052 2.165308 11 1 0 -0.652750 -1.517823 2.183187 12 7 0 -0.308623 -3.178209 -0.000000 13 8 0 -0.153234 -3.672348 -1.088478 14 8 0 -0.153234 -3.672348 1.088478 15 1 0 -1.936479 -1.877848 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3355407 0.3901223 0.3590660 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.03184 -62.68561 -56.50547 -56.50224 -56.50087 Alpha occ. eigenvalues -- -19.34623 -19.34621 -14.73861 -10.48521 -10.44735 Alpha occ. eigenvalues -- -10.42349 -10.42349 -10.40284 -10.40283 -8.90394 Alpha occ. eigenvalues -- -6.73499 -6.72437 -6.72018 -2.84575 -2.84317 Alpha occ. eigenvalues -- -2.83998 -2.83141 -2.83117 -1.42541 -1.26018 Alpha occ. eigenvalues -- -1.10741 -1.04311 -0.98995 -0.97102 -0.86969 Alpha occ. eigenvalues -- -0.83716 -0.80454 -0.75233 -0.73945 -0.70643 Alpha occ. eigenvalues -- -0.70206 -0.68628 -0.67978 -0.65654 -0.63586 Alpha occ. eigenvalues -- -0.59672 -0.58245 -0.57205 -0.50506 -0.50357 Alpha occ. eigenvalues -- -0.49614 -0.48989 -0.48097 -0.47692 Alpha virt. eigenvalues -- -0.33694 -0.24394 -0.22990 -0.19224 -0.15773 Alpha virt. eigenvalues -- -0.14901 -0.11827 -0.11397 -0.10551 -0.09528 Alpha virt. eigenvalues -- -0.08686 -0.07760 -0.07512 -0.05964 -0.05857 Alpha virt. eigenvalues -- -0.04616 -0.04568 -0.03034 -0.02574 -0.02473 Alpha virt. eigenvalues -- -0.01418 -0.01406 -0.00691 -0.00546 0.00711 Alpha virt. eigenvalues -- 0.01389 0.02045 0.02649 0.03180 0.03399 Alpha virt. eigenvalues -- 0.04305 0.04799 0.04835 0.05527 0.05741 Alpha virt. eigenvalues -- 0.06794 0.07587 0.07928 0.08624 0.08707 Alpha virt. eigenvalues -- 0.09343 0.10255 0.10605 0.12620 0.13014 Alpha virt. eigenvalues -- 0.14366 0.14511 0.15097 0.15698 0.16878 Alpha virt. eigenvalues -- 0.17598 0.17796 0.19058 0.20663 0.21377 Alpha virt. eigenvalues -- 0.21927 0.22207 0.24268 0.24481 0.25151 Alpha virt. eigenvalues -- 0.26338 0.27275 0.28512 0.28836 0.30959 Alpha virt. eigenvalues -- 0.31419 0.32464 0.33194 0.35175 0.35556 Alpha virt. eigenvalues -- 0.35841 0.36478 0.36772 0.38284 0.40650 Alpha virt. eigenvalues -- 0.42020 0.42515 0.43085 0.43766 0.44514 Alpha virt. eigenvalues -- 0.46427 0.47838 0.48849 0.49478 0.51034 Alpha virt. eigenvalues -- 0.52397 0.52985 0.53456 0.55466 0.57023 Alpha virt. eigenvalues -- 0.58487 0.58739 0.62128 0.63470 0.64789 Alpha virt. eigenvalues -- 0.65370 0.66961 0.69255 0.70861 0.71869 Alpha virt. eigenvalues -- 0.72927 0.75786 0.75970 0.80704 0.83003 Alpha virt. eigenvalues -- 0.83884 0.88291 0.89290 0.89779 0.92402 Alpha virt. eigenvalues -- 0.93321 0.94387 0.95504 0.97018 0.97505 Alpha virt. eigenvalues -- 0.99311 0.99378 1.02494 1.03504 1.05751 Alpha virt. eigenvalues -- 1.05912 1.06936 1.08943 1.11003 1.11472 Alpha virt. eigenvalues -- 1.11956 1.12139 1.16534 1.18646 1.22165 Alpha virt. eigenvalues -- 1.26766 1.28323 1.29032 1.31494 1.32419 Alpha virt. eigenvalues -- 1.33685 1.36746 1.37685 1.43591 1.45049 Alpha virt. eigenvalues -- 1.46837 1.49295 1.51597 1.54529 1.55597 Alpha virt. eigenvalues -- 1.57600 1.59370 1.63214 1.63715 1.64869 Alpha virt. eigenvalues -- 1.67874 1.71502 1.74811 1.77720 1.81240 Alpha virt. eigenvalues -- 1.81247 1.82920 1.87535 1.90887 1.92943 Alpha virt. eigenvalues -- 1.94877 1.99425 2.06560 2.08445 2.12908 Alpha virt. eigenvalues -- 2.14006 2.16049 2.17927 2.21508 2.29921 Alpha virt. eigenvalues -- 2.35922 2.36613 2.40719 2.42259 2.43016 Alpha virt. eigenvalues -- 2.52000 2.52795 2.53877 2.55095 2.56968 Alpha virt. eigenvalues -- 2.59660 2.64413 2.65736 2.70466 2.72531 Alpha virt. eigenvalues -- 2.75457 2.78467 2.83170 2.89556 2.93496 Alpha virt. eigenvalues -- 2.95556 2.97484 2.98131 3.03275 3.05429 Alpha virt. eigenvalues -- 3.07908 3.09315 3.12214 3.17386 3.18849 Alpha virt. eigenvalues -- 3.24363 3.25477 3.26742 3.30563 3.33307 Alpha virt. eigenvalues -- 3.34298 3.35873 3.36057 3.39160 3.40854 Alpha virt. eigenvalues -- 3.42651 3.45319 3.49566 3.50924 3.53711 Alpha virt. eigenvalues -- 3.57249 3.57725 3.59087 3.62087 3.65247 Alpha virt. eigenvalues -- 3.69876 3.72726 3.72732 3.84101 3.88526 Alpha virt. eigenvalues -- 4.05848 4.18629 4.22950 4.27743 4.37140 Alpha virt. eigenvalues -- 4.47090 4.55360 4.64909 4.66563 4.76980 Alpha virt. eigenvalues -- 4.81986 4.87257 4.88082 4.91268 4.94484 Alpha virt. eigenvalues -- 5.12161 5.22420 5.78813 5.99229 6.04044 Alpha virt. eigenvalues -- 6.04407 6.16518 6.21462 6.22528 6.55131 Alpha virt. eigenvalues -- 6.59979 6.63024 6.63844 6.76456 6.79183 Alpha virt. eigenvalues -- 6.80752 6.85049 6.98963 7.08812 7.09463 Alpha virt. eigenvalues -- 7.35931 7.48603 7.67670 23.42761 23.67355 Alpha virt. eigenvalues -- 23.68651 23.78108 23.82781 24.03192 35.36189 Alpha virt. eigenvalues -- 47.91680 49.76189 49.83957 289.56474 289.68909 Alpha virt. eigenvalues -- 289.908321020.75891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.042100 -1.046118 0.598134 -1.367161 0.598134 -1.046118 2 C -1.046118 7.970269 -1.020935 0.338495 -0.583471 -0.151833 3 C 0.598134 -1.020935 8.042736 -0.266316 -0.745560 -0.583471 4 C -1.367161 0.338495 -0.266316 6.599684 -0.266316 0.338495 5 C 0.598134 -0.583471 -0.745560 -0.266316 8.042736 -1.020935 6 C -1.046118 -0.151833 -0.583471 0.338495 -1.020935 7.970269 7 H -0.022631 0.006808 -0.002255 0.019891 -0.024113 0.383667 8 H 0.018721 -0.003235 -0.007278 -0.088110 0.440585 -0.009474 9 Br 0.021863 0.047266 0.128593 -0.176733 0.128593 0.047266 10 H 0.018721 -0.009474 0.440585 -0.088110 -0.007278 -0.003235 11 H -0.022631 0.383667 -0.024113 0.019891 -0.002255 0.006808 12 N -0.086793 0.142175 -0.102829 0.066428 -0.102829 0.142175 13 O -0.152042 -0.059602 -0.007011 -0.001403 0.128137 0.063723 14 O -0.152042 0.063723 0.128137 -0.001403 -0.007011 -0.059602 15 H 0.349732 -0.005914 -0.017259 0.013252 -0.017259 -0.005914 7 8 9 10 11 12 1 C -0.022631 0.018721 0.021863 0.018721 -0.022631 -0.086793 2 C 0.006808 -0.003235 0.047266 -0.009474 0.383667 0.142175 3 C -0.002255 -0.007278 0.128593 0.440585 -0.024113 -0.102829 4 C 0.019891 -0.088110 -0.176733 -0.088110 0.019891 0.066428 5 C -0.024113 0.440585 0.128593 -0.007278 -0.002255 -0.102829 6 C 0.383667 -0.009474 0.047266 -0.003235 0.006808 0.142175 7 H 0.458606 -0.004423 -0.000076 0.000029 -0.000153 -0.008275 8 H -0.004423 0.481774 -0.003682 0.000099 0.000029 0.000118 9 Br -0.000076 -0.003682 34.572611 -0.003682 -0.000076 -0.000472 10 H 0.000029 0.000099 -0.003682 0.481774 -0.004423 0.000118 11 H -0.000153 0.000029 -0.000076 -0.004423 0.458606 -0.008275 12 N -0.008275 0.000118 -0.000472 0.000118 -0.008275 5.861385 13 O 0.002003 0.000071 0.000025 0.000028 -0.000179 0.438942 14 O -0.000179 0.000028 0.000025 0.000071 0.002003 0.438942 15 H -0.001158 -0.000159 -0.000117 -0.000159 -0.001158 -0.000714 13 14 15 1 C -0.152042 -0.152042 0.349732 2 C -0.059602 0.063723 -0.005914 3 C -0.007011 0.128137 -0.017259 4 C -0.001403 -0.001403 0.013252 5 C 0.128137 -0.007011 -0.017259 6 C 0.063723 -0.059602 -0.005914 7 H 0.002003 -0.000179 -0.001158 8 H 0.000071 0.000028 -0.000159 9 Br 0.000025 0.000025 -0.000117 10 H 0.000028 0.000071 -0.000159 11 H -0.000179 0.002003 -0.001158 12 N 0.438942 0.438942 -0.000714 13 O 7.765294 -0.042617 -0.005859 14 O -0.042617 7.765294 -0.005859 15 H -0.005859 -0.005859 0.474019 Mulliken charges: 1 1 C 0.248131 2 C -0.071820 3 C -0.561155 4 C 0.859417 5 C -0.561155 6 C -0.071820 7 H 0.192259 8 H 0.174938 9 Br 0.238597 10 H 0.174938 11 H 0.192259 12 N 0.219904 13 O -0.129510 14 O -0.129510 15 H 0.224528 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.472659 2 C 0.120439 3 C -0.386218 4 C 0.859417 5 C -0.386218 6 C 0.120439 9 Br 0.238597 12 N 0.219904 13 O -0.129510 14 O -0.129510 Electronic spatial extent (au): = 2618.9688 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1583 Y= 1.6254 Z= 0.0000 Tot= 2.7019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0975 YY= -56.7003 ZZ= -56.1998 XY= 8.3720 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7649 YY= 1.6322 ZZ= 2.1327 XY= 8.3720 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0824 YYY= 125.0942 ZZZ= 0.0000 XYY= 3.7959 XXY= 11.2110 XXZ= 0.0000 XZZ= 2.0885 YZZ= 21.3461 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.9032 YYYY= -2227.3841 ZZZZ= -329.5424 XXXY= -144.5985 XXXZ= -0.0000 YYYX= -100.8198 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -365.1810 XXZZ= -95.1982 YYZZ= -450.0938 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -48.7201 N-N= 7.197690208601D+02 E-N=-8.593687378836D+03 KE= 3.006275201765D+03 Symmetry A' KE= 2.469102284535D+03 Symmetry A" KE= 5.371729172306D+02 B after Tr= 0.035897 -0.133675 0.024948 Rot= 0.999945 -0.005746 0.000086 0.008728 Ang= -1.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,6,A6,1,D5,0 Br,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,3,A9,4,D8,0 N,1,B11,2,A10,3,D9,0 O,12,B12,1,A11,2,D10,0 O,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.47229005 B2=1.35585099 B3=1.41949986 B4=1.41949986 B5=1.35585099 B6=1.08316106 B7=1.08173093 B8=1.84757742 B9=1.08173093 B10=1.08316106 B11=1.59218506 B12=1.20544713 B13=1.20544713 B14=1.10755123 A1=120.84877138 A2=119.35240424 A3=122.23438593 A4=119.35240424 A5=121.29425639 A6=120.96781989 A7=118.87158659 A8=119.65515722 A9=121.29425639 A10=112.36935272 A11=115.42736226 A12=115.42736226 A13=107.01906242 D1=-4.2117839 D2=-0.36800826 D3=0.36800826 D4=-177.48446084 D5=-177.59932536 D6=178.62444804 D7=177.84498775 D8=177.48446084 D9=140.39586053 D10=-158.17827701 D11=24.00897627 D12=-111.44408994 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Br1N1O2(1+)\BESSELM AN\15-Mar-2022\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C 6H5O2NBr(+1) para-nitro arenium from bromobenzene Cs\\1,1\C,0.06630513 88,-0.0879873165,0.0445178592\C,0.0208348396,-0.0925812366,1.516098422 3\C,1.1536238327,0.051342601,2.247129832\C,2.4065000304,0.1177694027,1 .5831504903\C,2.5204985709,0.0309045715,0.1709045179\C,1.399943136,-0. 1132021869,-0.5787091529\H,1.4532763877,-0.2230415801,-1.6549659804\H, 3.4992390351,0.0512435723,-0.2893076549\Br,3.9447693394,0.2753125573,2 .5943131869\H,1.1180023123,0.0868487269,3.3276909073\H,-0.9476226938,- 0.1871424265,1.9918988788\N,-0.9220395834,-1.1596541704,-0.5956056696\ O,-0.6564262167,-1.5016084224,-1.7206032772\O,-1.8534489004,-1.4837100 853,0.0976239003\H,-0.4313666119,0.8423670954,-0.2922806328\\Version=E S64L-G16RevC.01\State=1-A'\HF=-3010.6952661\RMSD=6.024e-09\RMSF=4.988e -05\Dipole=0.2259414,1.0294119,0.1386143\Quadrupole=3.9676648,-6.61757 61,2.6499113,-2.5194486,1.5930037,-1.577918\PG=CS [SG(C2H1Br1N1),X(C4H 4O2)]\\@ The archive entry for this job was punched. IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 1 hours 29 minutes 55.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 32.6 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 15 06:00:51 2022. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" ----------------------------------------------------- C6H5O2NBr(+1) para-nitro arenium from bromobenzene Cs ----------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0663051388,-0.0879873165,0.0445178592 C,0,0.0208348396,-0.0925812366,1.5160984223 C,0,1.1536238327,0.051342601,2.247129832 C,0,2.4065000304,0.1177694027,1.5831504903 C,0,2.5204985709,0.0309045715,0.1709045179 C,0,1.399943136,-0.1132021869,-0.5787091529 H,0,1.4532763877,-0.2230415801,-1.6549659804 H,0,3.4992390351,0.0512435723,-0.2893076549 Br,0,3.9447693394,0.2753125573,2.5943131869 H,0,1.1180023123,0.0868487269,3.3276909073 H,0,-0.9476226938,-0.1871424265,1.9918988788 N,0,-0.9220395834,-1.1596541704,-0.5956056696 O,0,-0.6564262167,-1.5016084224,-1.7206032772 O,0,-1.8534489004,-1.4837100853,0.0976239003 H,0,-0.4313666119,0.8423670954,-0.2922806328 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4723 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4723 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5922 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1076 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3559 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0832 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4195 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4195 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.8476 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3559 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.2054 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.2054 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.8093 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.3694 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.0191 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 112.3694 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 107.0191 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 99.4511 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8488 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 117.8361 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 121.2943 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.3524 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.9678 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.6552 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.2344 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.8716 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.8716 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3524 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.6552 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.9678 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.8488 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 117.8361 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.2943 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 115.4274 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 115.4274 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 129.1014 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 8.3999 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -173.2392 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 140.3959 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -41.2433 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -111.4441 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) 66.9168 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -8.3999 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 173.2392 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -140.3959 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 41.2433 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 111.4441 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -66.9168 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) -158.1783 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) 24.009 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) -24.009 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) 158.1783 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) 88.9064 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) -88.9064 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -4.2118 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 177.5993 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 177.4845 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -0.7044 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.368 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -178.6244 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 177.845 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) -0.4115 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 0.368 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -177.845 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 178.6244 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) 0.4115 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 4.2118 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -177.4845 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -177.5993 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) 0.7044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066305 -0.087987 0.044518 2 6 0 0.020835 -0.092581 1.516098 3 6 0 1.153624 0.051343 2.247130 4 6 0 2.406500 0.117769 1.583150 5 6 0 2.520499 0.030905 0.170905 6 6 0 1.399943 -0.113202 -0.578709 7 1 0 1.453276 -0.223042 -1.654966 8 1 0 3.499239 0.051244 -0.289308 9 35 0 3.944769 0.275313 2.594313 10 1 0 1.118002 0.086849 3.327691 11 1 0 -0.947623 -0.187142 1.991899 12 7 0 -0.922040 -1.159654 -0.595606 13 8 0 -0.656426 -1.501608 -1.720603 14 8 0 -1.853449 -1.483710 0.097624 15 1 0 -0.431367 0.842367 -0.292281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472290 0.000000 3 C 2.460320 1.355851 0.000000 4 C 2.808245 2.395859 1.419500 0.000000 5 C 2.460320 2.841323 2.485855 1.419500 0.000000 6 C 1.472290 2.508104 2.841323 2.395859 1.355851 7 H 2.197766 3.482034 3.923191 3.392666 2.130083 8 H 3.451936 3.921667 3.454769 2.169010 1.081731 9 Br 4.655741 4.085970 2.821558 1.847577 2.821558 10 H 3.451936 2.125521 1.081731 2.169010 3.454769 11 H 2.197766 1.083161 2.130083 3.392666 3.923191 12 N 1.592185 2.546949 3.722370 4.178273 3.722370 13 O 2.374093 3.594479 4.629346 4.787347 4.002405 14 O 2.374093 2.731346 4.002405 4.787347 4.629346 15 H 1.107551 2.085389 3.096211 3.477897 3.096211 6 7 8 9 10 6 C 0.000000 7 H 1.083161 0.000000 8 H 2.125521 2.475120 0.000000 9 Br 4.085970 4.950987 2.926427 0.000000 10 H 3.921667 5.003530 4.330616 2.926427 0.000000 11 H 3.482034 4.366375 5.003530 4.950987 2.475120 12 N 2.546949 2.764347 4.594322 5.993375 4.594322 13 O 2.731346 2.467770 4.661492 6.553392 5.581852 14 O 3.594479 3.949087 5.581852 6.553392 4.661492 15 H 2.085389 2.558102 4.009432 5.273001 4.009432 11 12 13 14 15 11 H 0.000000 12 N 2.764347 0.000000 13 O 3.949087 1.205447 0.000000 14 O 2.467770 1.205447 2.176955 0.000000 15 H 2.558102 2.083472 2.754084 2.754084 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group CS[SG(C2HBrN),X(C4H4O2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846791 -1.679734 -0.000000 2 6 0 -0.537255 -0.973207 1.254052 3 6 0 -0.153234 0.327076 1.242928 4 6 0 0.037285 0.985721 0.000000 5 6 0 -0.153234 0.327076 -1.242928 6 6 0 -0.537255 -0.973207 -1.254052 7 1 0 -0.652750 -1.517823 -2.183187 8 1 0 0.037443 0.859052 -2.165308 9 35 0 0.597774 2.746231 0.000000 10 1 0 0.037443 0.859052 2.165308 11 1 0 -0.652750 -1.517823 2.183187 12 7 0 -0.308623 -3.178209 -0.000000 13 8 0 -0.153234 -3.672348 -1.088478 14 8 0 -0.153234 -3.672348 1.088478 15 1 0 -1.936479 -1.877848 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3355407 0.3901223 0.3590660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 208 symmetry adapted cartesian basis functions of A' symmetry. There are 140 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 326 basis functions, 518 primitive gaussians, 348 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 719.7690208601 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 326 RedAO= T EigKep= 2.10D-06 NBF= 192 134 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 192 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/700540/Gau-14460.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') 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) = -3010.69526605 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 326 NBasis= 326 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 326 NOA= 49 NOB= 49 NVA= 277 NVB= 277 **** Warning!!: The largest alpha MO coefficient is 0.15748861D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 4.11D-14 3.03D-09 XBig12= 2.98D+02 1.32D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.11D-14 3.03D-09 XBig12= 1.23D+02 4.38D+00. 33 vectors produced by pass 2 Test12= 4.11D-14 3.03D-09 XBig12= 2.85D+00 2.29D-01. 33 vectors produced by pass 3 Test12= 4.11D-14 3.03D-09 XBig12= 3.12D-02 2.91D-02. 33 vectors produced by pass 4 Test12= 4.11D-14 3.03D-09 XBig12= 1.62D-04 1.35D-03. 33 vectors produced by pass 5 Test12= 4.11D-14 3.03D-09 XBig12= 5.23D-07 6.24D-05. 26 vectors produced by pass 6 Test12= 4.11D-14 3.03D-09 XBig12= 1.24D-09 2.94D-06. 3 vectors produced by pass 7 Test12= 4.11D-14 3.03D-09 XBig12= 2.65D-12 1.52D-07. 3 vectors produced by pass 8 Test12= 4.11D-14 3.03D-09 XBig12= 5.62D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 230 with 33 vectors. Isotropic polarizability for W= 0.000000 114.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.03184 -62.68561 -56.50547 -56.50224 -56.50087 Alpha occ. eigenvalues -- -19.34623 -19.34621 -14.73861 -10.48521 -10.44735 Alpha occ. eigenvalues -- -10.42349 -10.42349 -10.40284 -10.40283 -8.90394 Alpha occ. eigenvalues -- -6.73499 -6.72436 -6.72018 -2.84575 -2.84316 Alpha occ. eigenvalues -- -2.83997 -2.83141 -2.83117 -1.42541 -1.26019 Alpha occ. eigenvalues -- -1.10741 -1.04311 -0.98995 -0.97102 -0.86969 Alpha occ. eigenvalues -- -0.83716 -0.80454 -0.75233 -0.73945 -0.70643 Alpha occ. eigenvalues -- -0.70206 -0.68628 -0.67978 -0.65654 -0.63586 Alpha occ. eigenvalues -- -0.59672 -0.58245 -0.57205 -0.50506 -0.50357 Alpha occ. eigenvalues -- -0.49614 -0.48989 -0.48097 -0.47692 Alpha virt. eigenvalues -- -0.33694 -0.24394 -0.22990 -0.19224 -0.15773 Alpha virt. eigenvalues -- -0.14901 -0.11827 -0.11397 -0.10551 -0.09528 Alpha virt. eigenvalues -- -0.08686 -0.07760 -0.07512 -0.05964 -0.05857 Alpha virt. eigenvalues -- -0.04616 -0.04568 -0.03034 -0.02574 -0.02473 Alpha virt. eigenvalues -- -0.01418 -0.01406 -0.00691 -0.00546 0.00711 Alpha virt. eigenvalues -- 0.01389 0.02045 0.02649 0.03180 0.03399 Alpha virt. eigenvalues -- 0.04305 0.04799 0.04835 0.05527 0.05741 Alpha virt. eigenvalues -- 0.06794 0.07587 0.07928 0.08624 0.08707 Alpha virt. eigenvalues -- 0.09343 0.10255 0.10605 0.12620 0.13014 Alpha virt. eigenvalues -- 0.14366 0.14511 0.15097 0.15698 0.16878 Alpha virt. eigenvalues -- 0.17598 0.17796 0.19058 0.20663 0.21377 Alpha virt. eigenvalues -- 0.21927 0.22207 0.24268 0.24481 0.25151 Alpha virt. eigenvalues -- 0.26338 0.27275 0.28512 0.28836 0.30959 Alpha virt. eigenvalues -- 0.31419 0.32464 0.33194 0.35175 0.35556 Alpha virt. eigenvalues -- 0.35841 0.36478 0.36772 0.38284 0.40650 Alpha virt. eigenvalues -- 0.42020 0.42515 0.43085 0.43766 0.44514 Alpha virt. eigenvalues -- 0.46427 0.47838 0.48849 0.49478 0.51034 Alpha virt. eigenvalues -- 0.52397 0.52985 0.53456 0.55466 0.57023 Alpha virt. eigenvalues -- 0.58487 0.58739 0.62128 0.63470 0.64789 Alpha virt. eigenvalues -- 0.65370 0.66961 0.69255 0.70861 0.71869 Alpha virt. eigenvalues -- 0.72927 0.75786 0.75970 0.80704 0.83003 Alpha virt. eigenvalues -- 0.83884 0.88291 0.89290 0.89779 0.92402 Alpha virt. eigenvalues -- 0.93321 0.94387 0.95504 0.97018 0.97505 Alpha virt. eigenvalues -- 0.99311 0.99378 1.02494 1.03504 1.05751 Alpha virt. eigenvalues -- 1.05912 1.06936 1.08943 1.11003 1.11472 Alpha virt. eigenvalues -- 1.11956 1.12139 1.16534 1.18646 1.22165 Alpha virt. eigenvalues -- 1.26766 1.28323 1.29032 1.31494 1.32419 Alpha virt. eigenvalues -- 1.33685 1.36746 1.37685 1.43591 1.45049 Alpha virt. eigenvalues -- 1.46837 1.49295 1.51597 1.54529 1.55597 Alpha virt. eigenvalues -- 1.57600 1.59370 1.63214 1.63715 1.64869 Alpha virt. eigenvalues -- 1.67874 1.71502 1.74811 1.77720 1.81240 Alpha virt. eigenvalues -- 1.81247 1.82920 1.87535 1.90887 1.92943 Alpha virt. eigenvalues -- 1.94877 1.99425 2.06560 2.08445 2.12908 Alpha virt. eigenvalues -- 2.14006 2.16049 2.17927 2.21508 2.29921 Alpha virt. eigenvalues -- 2.35922 2.36613 2.40719 2.42259 2.43016 Alpha virt. eigenvalues -- 2.52000 2.52795 2.53877 2.55095 2.56968 Alpha virt. eigenvalues -- 2.59660 2.64413 2.65736 2.70466 2.72531 Alpha virt. eigenvalues -- 2.75457 2.78467 2.83170 2.89556 2.93496 Alpha virt. eigenvalues -- 2.95556 2.97484 2.98131 3.03275 3.05429 Alpha virt. eigenvalues -- 3.07908 3.09315 3.12214 3.17386 3.18849 Alpha virt. eigenvalues -- 3.24363 3.25477 3.26742 3.30563 3.33307 Alpha virt. eigenvalues -- 3.34298 3.35873 3.36057 3.39160 3.40854 Alpha virt. eigenvalues -- 3.42651 3.45319 3.49566 3.50924 3.53711 Alpha virt. eigenvalues -- 3.57249 3.57725 3.59087 3.62087 3.65247 Alpha virt. eigenvalues -- 3.69876 3.72726 3.72732 3.84101 3.88526 Alpha virt. eigenvalues -- 4.05848 4.18629 4.22950 4.27743 4.37140 Alpha virt. eigenvalues -- 4.47090 4.55360 4.64909 4.66563 4.76980 Alpha virt. eigenvalues -- 4.81986 4.87257 4.88082 4.91268 4.94484 Alpha virt. eigenvalues -- 5.12161 5.22420 5.78813 5.99229 6.04044 Alpha virt. eigenvalues -- 6.04407 6.16518 6.21463 6.22528 6.55131 Alpha virt. eigenvalues -- 6.59979 6.63024 6.63844 6.76456 6.79183 Alpha virt. eigenvalues -- 6.80752 6.85049 6.98963 7.08812 7.09463 Alpha virt. eigenvalues -- 7.35931 7.48603 7.67670 23.42761 23.67355 Alpha virt. eigenvalues -- 23.68651 23.78108 23.82781 24.03192 35.36189 Alpha virt. eigenvalues -- 47.91680 49.76189 49.83957 289.56474 289.68909 Alpha virt. eigenvalues -- 289.908321020.75891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.042100 -1.046117 0.598133 -1.367161 0.598133 -1.046117 2 C -1.046117 7.970269 -1.020935 0.338495 -0.583471 -0.151833 3 C 0.598133 -1.020935 8.042735 -0.266316 -0.745560 -0.583471 4 C -1.367161 0.338495 -0.266316 6.599684 -0.266316 0.338495 5 C 0.598133 -0.583471 -0.745560 -0.266316 8.042735 -1.020935 6 C -1.046117 -0.151833 -0.583471 0.338495 -1.020935 7.970269 7 H -0.022631 0.006808 -0.002255 0.019891 -0.024113 0.383667 8 H 0.018721 -0.003235 -0.007278 -0.088110 0.440584 -0.009474 9 Br 0.021863 0.047266 0.128593 -0.176733 0.128593 0.047266 10 H 0.018721 -0.009474 0.440584 -0.088110 -0.007278 -0.003235 11 H -0.022631 0.383667 -0.024113 0.019891 -0.002255 0.006808 12 N -0.086793 0.142174 -0.102829 0.066428 -0.102829 0.142174 13 O -0.152042 -0.059602 -0.007011 -0.001403 0.128137 0.063723 14 O -0.152042 0.063723 0.128137 -0.001403 -0.007011 -0.059602 15 H 0.349732 -0.005914 -0.017259 0.013252 -0.017259 -0.005914 7 8 9 10 11 12 1 C -0.022631 0.018721 0.021863 0.018721 -0.022631 -0.086793 2 C 0.006808 -0.003235 0.047266 -0.009474 0.383667 0.142174 3 C -0.002255 -0.007278 0.128593 0.440584 -0.024113 -0.102829 4 C 0.019891 -0.088110 -0.176733 -0.088110 0.019891 0.066428 5 C -0.024113 0.440584 0.128593 -0.007278 -0.002255 -0.102829 6 C 0.383667 -0.009474 0.047266 -0.003235 0.006808 0.142174 7 H 0.458606 -0.004423 -0.000076 0.000029 -0.000153 -0.008275 8 H -0.004423 0.481773 -0.003682 0.000099 0.000029 0.000118 9 Br -0.000076 -0.003682 34.572610 -0.003682 -0.000076 -0.000472 10 H 0.000029 0.000099 -0.003682 0.481773 -0.004423 0.000118 11 H -0.000153 0.000029 -0.000076 -0.004423 0.458606 -0.008275 12 N -0.008275 0.000118 -0.000472 0.000118 -0.008275 5.861386 13 O 0.002003 0.000071 0.000025 0.000028 -0.000179 0.438942 14 O -0.000179 0.000028 0.000025 0.000071 0.002003 0.438942 15 H -0.001158 -0.000159 -0.000117 -0.000159 -0.001158 -0.000714 13 14 15 1 C -0.152042 -0.152042 0.349732 2 C -0.059602 0.063723 -0.005914 3 C -0.007011 0.128137 -0.017259 4 C -0.001403 -0.001403 0.013252 5 C 0.128137 -0.007011 -0.017259 6 C 0.063723 -0.059602 -0.005914 7 H 0.002003 -0.000179 -0.001158 8 H 0.000071 0.000028 -0.000159 9 Br 0.000025 0.000025 -0.000117 10 H 0.000028 0.000071 -0.000159 11 H -0.000179 0.002003 -0.001158 12 N 0.438942 0.438942 -0.000714 13 O 7.765294 -0.042617 -0.005859 14 O -0.042617 7.765294 -0.005859 15 H -0.005859 -0.005859 0.474019 Mulliken charges: 1 1 C 0.248131 2 C -0.071821 3 C -0.561155 4 C 0.859417 5 C -0.561155 6 C -0.071821 7 H 0.192259 8 H 0.174938 9 Br 0.238598 10 H 0.174938 11 H 0.192259 12 N 0.219904 13 O -0.129510 14 O -0.129510 15 H 0.224528 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.472659 2 C 0.120438 3 C -0.386217 4 C 0.859417 5 C -0.386217 6 C 0.120438 9 Br 0.238598 12 N 0.219904 13 O -0.129510 14 O -0.129510 APT charges: 1 1 C -0.362505 2 C 0.242731 3 C -0.396126 4 C 0.929954 5 C -0.396126 6 C 0.242731 7 H 0.129126 8 H 0.109639 9 Br -0.151662 10 H 0.109639 11 H 0.129126 12 N 1.527775 13 O -0.651942 14 O -0.651942 15 H 0.189585 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.172921 2 C 0.371857 3 C -0.286488 4 C 0.929954 5 C -0.286488 6 C 0.371857 9 Br -0.151662 12 N 1.527775 13 O -0.651942 14 O -0.651942 Electronic spatial extent (au): = 2618.9688 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1582 Y= 1.6254 Z= -0.0000 Tot= 2.7019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0975 YY= -56.7003 ZZ= -56.1998 XY= 8.3720 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7650 YY= 1.6322 ZZ= 2.1327 XY= 8.3720 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0824 YYY= 125.0945 ZZZ= -0.0000 XYY= 3.7960 XXY= 11.2110 XXZ= 0.0000 XZZ= 2.0885 YZZ= 21.3461 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.9032 YYYY= -2227.3836 ZZZZ= -329.5423 XXXY= -144.5985 XXXZ= -0.0000 YYYX= -100.8197 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -365.1809 XXZZ= -95.1982 YYZZ= -450.0938 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -48.7201 N-N= 7.197690208601D+02 E-N=-8.593687361022D+03 KE= 3.006275195690D+03 Symmetry A' KE= 2.469102279306D+03 Symmetry A" KE= 5.371729163837D+02 Exact polarizability: 64.290 22.128 180.035 -0.000 0.000 98.670 Approx polarizability: 110.338 46.505 312.642 0.000 -0.000 189.751 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 --- -8.8500 -3.4702 -2.1140 -0.0095 -0.0071 -0.0023 Low frequencies --- 31.8755 51.5167 173.3640 Diagonal vibrational polarizability: 58.2479159 43.5344483 13.4124679 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 -- 31.8689 51.5166 173.3639 Red. masses -- 9.3586 9.4339 7.9755 Frc consts -- 0.0056 0.0148 0.1412 IR Inten -- 0.0909 5.8121 6.3339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.06 -0.20 0.00 0.00 -0.00 0.00 -0.18 2 6 0.17 -0.03 0.03 -0.28 0.04 -0.00 0.10 -0.02 -0.20 3 6 0.17 -0.03 0.02 -0.26 0.03 0.00 0.18 -0.06 -0.20 4 6 0.00 0.00 0.01 -0.17 0.00 0.00 0.00 -0.00 -0.18 5 6 -0.17 0.03 0.02 -0.26 0.03 -0.00 -0.18 0.06 -0.20 6 6 -0.17 0.03 0.03 -0.28 0.04 0.00 -0.10 0.02 -0.20 7 1 -0.29 0.06 0.03 -0.31 0.05 -0.01 -0.18 0.05 -0.21 8 1 -0.31 0.06 0.00 -0.27 0.03 -0.00 -0.33 0.11 -0.21 9 35 -0.00 0.00 -0.03 0.11 -0.09 -0.00 -0.00 -0.00 0.11 10 1 0.31 -0.06 0.00 -0.27 0.03 0.00 0.33 -0.11 -0.21 11 1 0.29 -0.06 0.03 -0.31 0.05 0.01 0.18 -0.05 -0.21 12 7 -0.00 -0.00 0.01 0.14 0.09 0.00 -0.00 0.00 0.06 13 8 0.45 0.17 -0.00 0.26 0.13 0.00 0.03 -0.23 0.18 14 8 -0.45 -0.17 -0.00 0.26 0.13 -0.00 -0.03 0.23 0.18 15 1 0.00 0.00 0.20 -0.15 -0.23 0.00 -0.00 0.00 -0.13 4 5 6 A' A' A" Frequencies -- 183.6181 256.4807 284.6940 Red. masses -- 6.7482 8.9971 5.0414 Frc consts -- 0.1341 0.3487 0.2407 IR Inten -- 0.1020 18.1046 0.0071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.07 0.00 -0.25 -0.09 0.00 -0.00 -0.00 -0.13 2 6 -0.10 0.01 0.01 -0.23 -0.02 -0.05 -0.07 -0.13 -0.03 3 6 0.27 -0.11 0.01 0.07 -0.08 -0.04 0.07 -0.16 0.20 4 6 0.27 -0.13 0.00 0.16 0.01 -0.00 0.00 0.00 0.26 5 6 0.27 -0.11 -0.01 0.07 -0.08 0.04 -0.07 0.16 0.20 6 6 -0.10 0.01 -0.01 -0.23 -0.02 0.05 0.07 0.13 -0.03 7 1 -0.26 0.04 -0.00 -0.39 0.09 0.00 0.16 0.26 -0.12 8 1 0.41 -0.14 0.00 0.10 -0.16 0.00 -0.12 0.33 0.28 9 35 -0.07 -0.05 -0.00 0.04 0.19 0.00 0.00 0.00 -0.07 10 1 0.41 -0.14 -0.00 0.10 -0.16 -0.00 0.12 -0.33 0.28 11 1 -0.26 0.04 0.00 -0.39 0.09 -0.00 -0.16 -0.26 -0.12 12 7 -0.05 0.14 -0.00 0.02 -0.26 0.00 0.00 -0.00 -0.05 13 8 0.05 0.18 0.00 0.08 -0.23 0.01 0.03 -0.14 0.02 14 8 0.05 0.18 -0.00 0.08 -0.23 -0.01 -0.03 0.14 0.02 15 1 -0.22 0.01 0.00 -0.19 -0.37 0.00 -0.00 -0.00 -0.25 7 8 9 A" A' A" Frequencies -- 357.7992 411.4862 479.0301 Red. masses -- 3.0308 6.2641 5.8952 Frc consts -- 0.2286 0.6249 0.7970 IR Inten -- 0.2652 0.4423 0.5994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.08 -0.20 0.00 0.00 -0.00 -0.13 2 6 0.19 -0.06 -0.02 0.08 -0.24 -0.02 0.03 -0.11 -0.18 3 6 -0.18 0.05 0.03 -0.06 -0.19 -0.03 -0.08 -0.08 -0.01 4 6 0.00 -0.00 0.04 -0.16 -0.05 0.00 -0.00 -0.00 0.06 5 6 0.18 -0.05 0.03 -0.06 -0.19 0.03 0.08 0.08 -0.01 6 6 -0.19 0.06 -0.02 0.08 -0.24 0.02 -0.03 0.11 -0.18 7 1 -0.49 0.17 -0.05 0.33 -0.32 0.04 -0.28 0.31 -0.26 8 1 0.33 -0.08 0.05 0.04 -0.29 -0.01 0.07 0.21 0.06 9 35 -0.00 -0.00 -0.00 0.04 0.10 0.00 0.00 0.00 -0.01 10 1 -0.33 0.08 0.05 0.04 -0.29 0.01 -0.07 -0.21 0.06 11 1 0.49 -0.17 -0.05 0.33 -0.32 -0.04 0.28 -0.31 -0.26 12 7 0.00 -0.00 -0.05 -0.12 0.11 -0.00 0.00 0.00 0.23 13 8 0.03 -0.09 -0.00 0.01 0.16 -0.02 -0.09 0.26 0.12 14 8 -0.03 0.09 -0.00 0.01 0.16 0.02 0.09 -0.26 0.12 15 1 0.00 -0.00 0.22 -0.14 0.05 0.00 0.00 -0.00 -0.18 10 11 12 A' A" A' Frequencies -- 500.2962 598.9911 631.9292 Red. masses -- 3.3399 7.0324 4.2093 Frc consts -- 0.4925 1.4866 0.9904 IR Inten -- 6.7519 5.1880 38.3136 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.00 0.00 -0.00 -0.15 0.02 0.00 -0.00 2 6 -0.07 -0.04 0.03 0.04 0.27 -0.23 -0.08 0.00 -0.01 3 6 -0.07 -0.05 0.01 0.09 0.27 0.20 0.08 -0.05 0.00 4 6 0.24 -0.13 -0.00 0.00 -0.00 0.16 -0.21 0.04 0.00 5 6 -0.07 -0.05 -0.01 -0.09 -0.27 0.20 0.08 -0.05 -0.00 6 6 -0.07 -0.04 -0.03 -0.04 -0.27 -0.23 -0.08 0.00 0.01 7 1 -0.43 0.05 -0.04 0.00 -0.13 -0.31 0.06 -0.06 0.03 8 1 -0.42 0.07 -0.02 -0.11 -0.13 0.28 0.38 -0.15 0.01 9 35 -0.00 0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 10 1 -0.42 0.07 0.02 0.11 0.13 0.28 0.38 -0.15 -0.01 11 1 -0.43 0.05 0.04 -0.00 0.13 -0.31 0.06 -0.06 -0.03 12 7 0.09 0.08 -0.00 -0.00 -0.00 0.00 0.36 0.09 -0.00 13 8 -0.07 0.05 -0.02 -0.00 0.02 -0.01 -0.14 0.00 -0.02 14 8 -0.07 0.05 0.02 0.00 -0.02 -0.01 -0.14 0.00 0.02 15 1 0.22 -0.08 0.00 -0.00 0.00 0.08 0.15 -0.61 -0.00 13 14 15 A' A' A" Frequencies -- 689.2364 773.8206 793.6332 Red. masses -- 6.8156 3.7945 1.2453 Frc consts -- 1.9076 1.3387 0.4621 IR Inten -- 4.2913 8.5509 0.6328 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.28 -0.00 -0.23 0.10 0.00 -0.00 0.00 -0.00 2 6 -0.03 -0.04 0.30 0.07 -0.02 -0.02 0.08 -0.03 -0.03 3 6 0.01 -0.05 0.26 -0.15 0.04 0.02 0.04 -0.03 -0.00 4 6 -0.15 -0.23 0.00 0.26 -0.09 -0.00 0.00 -0.00 0.01 5 6 0.01 -0.05 -0.26 -0.15 0.04 -0.02 -0.04 0.03 -0.00 6 6 -0.03 -0.04 -0.30 0.07 -0.02 0.02 -0.08 0.03 -0.03 7 1 -0.12 -0.31 -0.14 0.54 -0.22 0.07 0.48 -0.14 -0.00 8 1 0.14 0.16 -0.12 -0.01 -0.01 -0.02 0.43 -0.09 0.03 9 35 0.02 0.04 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 10 1 0.14 0.16 0.12 -0.01 -0.01 0.02 -0.43 0.09 0.03 11 1 -0.12 -0.31 0.14 0.54 -0.22 -0.07 -0.48 0.14 -0.00 12 7 -0.03 0.03 -0.00 0.16 0.10 -0.00 0.00 0.00 0.01 13 8 0.03 -0.07 0.06 -0.04 -0.05 0.05 -0.00 0.01 0.01 14 8 0.03 -0.07 -0.06 -0.04 -0.05 -0.05 0.00 -0.01 0.01 15 1 0.02 0.33 0.00 -0.16 -0.19 -0.00 -0.00 -0.00 0.31 16 17 18 A' A' A' Frequencies -- 826.6571 877.7606 896.7656 Red. masses -- 10.4019 2.1489 2.5729 Frc consts -- 4.1881 0.9755 1.2191 IR Inten -- 262.1034 52.4185 118.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 -0.00 -0.08 0.21 0.00 0.18 0.21 0.00 2 6 -0.04 0.00 -0.05 0.07 -0.04 -0.10 -0.08 0.00 -0.12 3 6 0.05 -0.05 -0.11 0.04 -0.06 -0.02 -0.06 -0.04 -0.04 4 6 -0.06 0.12 -0.00 -0.07 -0.00 0.00 0.03 -0.05 0.00 5 6 0.05 -0.05 0.11 0.04 -0.06 0.02 -0.06 -0.04 0.04 6 6 -0.04 0.00 0.05 0.07 -0.04 0.10 -0.08 0.00 0.12 7 1 -0.23 0.10 0.02 -0.34 -0.03 0.15 0.12 -0.26 0.26 8 1 -0.08 -0.10 0.05 -0.54 0.05 -0.03 0.39 -0.28 0.01 9 35 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.08 -0.10 -0.05 -0.54 0.05 0.03 0.39 -0.28 -0.01 11 1 -0.23 0.10 -0.02 -0.34 -0.03 -0.15 0.12 -0.26 -0.26 12 7 -0.07 0.49 -0.00 0.07 -0.02 0.00 -0.05 -0.04 -0.00 13 8 0.03 -0.18 0.38 -0.01 -0.00 -0.00 0.02 0.00 0.01 14 8 0.03 -0.18 -0.38 -0.01 -0.00 0.00 0.02 0.00 -0.01 15 1 -0.04 0.39 -0.00 -0.06 0.14 0.00 0.15 0.28 -0.00 19 20 21 A' A" A' Frequencies -- 997.8956 1004.5292 1038.2769 Red. masses -- 3.6482 1.2471 1.3863 Frc consts -- 2.1404 0.7415 0.8805 IR Inten -- 6.8354 1.2496 13.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.00 -0.00 -0.00 -0.02 0.04 0.02 0.00 2 6 -0.02 0.04 -0.17 -0.04 0.01 0.03 -0.09 0.02 0.02 3 6 0.05 0.05 0.27 0.09 -0.01 0.01 0.07 -0.02 -0.03 4 6 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 5 6 0.05 0.05 -0.27 -0.09 0.01 0.01 0.07 -0.02 0.03 6 6 -0.02 0.04 0.17 0.04 -0.01 0.03 -0.09 0.02 -0.02 7 1 0.03 -0.21 0.32 -0.31 0.11 -0.00 0.49 -0.17 0.02 8 1 -0.16 -0.11 -0.42 0.49 -0.23 -0.01 -0.40 0.17 0.05 9 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.16 -0.11 0.42 -0.49 0.23 -0.01 -0.40 0.17 -0.05 11 1 0.03 -0.21 -0.32 0.31 -0.11 -0.00 0.49 -0.17 -0.02 12 7 -0.04 0.02 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00 13 8 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 0.00 0.01 14 8 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.01 0.00 -0.01 15 1 0.02 -0.18 0.00 -0.00 -0.00 -0.42 0.07 -0.17 0.00 22 23 24 A' A" A' Frequencies -- 1080.0131 1086.0473 1126.1040 Red. masses -- 4.4620 1.5516 1.3659 Frc consts -- 3.0664 1.0783 1.0205 IR Inten -- 175.6392 9.5131 92.1521 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.00 -0.00 -0.00 0.11 -0.02 -0.07 -0.00 2 6 -0.04 -0.10 0.12 -0.09 0.04 -0.06 -0.04 0.02 -0.01 3 6 -0.01 -0.04 0.05 0.02 -0.04 -0.03 0.02 -0.00 0.00 4 6 0.14 0.47 0.00 -0.00 -0.00 0.05 -0.01 -0.02 -0.00 5 6 -0.01 -0.04 -0.05 -0.02 0.04 -0.03 0.02 -0.00 -0.00 6 6 -0.04 -0.10 -0.12 0.09 -0.04 -0.06 -0.04 0.02 0.01 7 1 -0.04 -0.28 -0.03 -0.27 0.03 -0.06 0.10 -0.03 0.02 8 1 -0.12 -0.39 -0.29 0.18 0.17 0.07 -0.03 0.02 0.00 9 35 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.12 -0.39 0.29 -0.18 -0.17 0.07 -0.03 0.02 -0.00 11 1 -0.04 -0.28 0.03 0.27 -0.03 -0.06 0.10 -0.03 -0.02 12 7 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.08 0.04 -0.00 13 8 -0.00 -0.00 -0.03 0.00 -0.01 -0.01 -0.01 -0.03 -0.06 14 8 -0.00 -0.00 0.03 -0.00 0.01 -0.01 -0.01 -0.03 0.06 15 1 -0.00 0.16 0.00 -0.00 0.00 0.81 -0.22 0.95 0.00 25 26 27 A" A' A" Frequencies -- 1152.4603 1225.2946 1315.3896 Red. masses -- 1.1983 1.1546 1.6408 Frc consts -- 0.9377 1.0214 1.6727 IR Inten -- 1.9250 10.5785 14.6291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.03 0.00 0.00 -0.00 0.18 2 6 -0.03 -0.03 0.03 0.00 0.05 -0.00 0.03 0.03 -0.02 3 6 0.01 0.03 0.03 -0.01 -0.05 0.01 -0.00 0.01 0.03 4 6 0.00 0.00 -0.06 -0.01 -0.03 -0.00 -0.00 0.00 -0.14 5 6 -0.01 -0.03 0.03 -0.01 -0.05 -0.01 0.00 -0.01 0.03 6 6 0.03 0.03 0.03 0.00 0.05 0.00 -0.03 -0.03 -0.02 7 1 0.11 0.47 -0.22 0.19 0.43 -0.24 0.17 0.35 -0.27 8 1 -0.10 -0.31 -0.14 -0.13 -0.39 -0.23 0.10 0.35 0.25 9 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.10 0.31 -0.14 -0.13 -0.39 0.23 -0.10 -0.35 0.25 11 1 -0.11 -0.47 -0.22 0.19 0.43 0.24 -0.17 -0.35 -0.27 12 7 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 13 8 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 14 8 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 15 1 0.00 -0.00 0.42 0.02 0.03 0.00 -0.00 -0.00 -0.34 28 29 30 A' A" A" Frequencies -- 1360.1035 1362.4537 1456.1184 Red. masses -- 6.4855 2.5691 3.3569 Frc consts -- 7.0686 2.8098 4.1936 IR Inten -- 285.5788 2.5737 40.3965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 0.00 -0.00 -0.00 0.25 0.00 0.00 -0.10 2 6 0.03 0.06 0.01 0.00 -0.04 -0.09 0.01 0.00 0.12 3 6 -0.01 -0.02 -0.04 0.00 0.02 -0.06 0.04 0.14 -0.19 4 6 -0.01 -0.04 0.00 0.00 0.00 0.22 0.00 0.00 0.23 5 6 -0.01 -0.02 0.04 -0.00 -0.02 -0.06 -0.04 -0.14 -0.19 6 6 0.03 0.06 -0.01 -0.00 0.04 -0.09 -0.01 -0.00 0.12 7 1 -0.11 -0.14 0.13 0.11 0.11 -0.16 0.12 0.35 -0.09 8 1 -0.05 -0.16 -0.04 -0.13 -0.42 -0.33 0.13 0.45 0.17 9 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.05 -0.16 0.04 0.13 0.42 -0.33 -0.13 -0.45 0.17 11 1 -0.11 -0.14 -0.13 -0.11 -0.11 -0.16 -0.12 -0.35 -0.09 12 7 -0.16 0.36 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 13 8 0.06 -0.16 -0.28 0.01 -0.02 -0.01 -0.00 0.01 0.02 14 8 0.06 -0.16 0.28 -0.01 0.02 -0.01 0.00 -0.01 0.02 15 1 0.13 -0.66 -0.00 -0.00 0.00 -0.40 0.00 -0.00 -0.01 31 32 33 A' A" A' Frequencies -- 1464.2947 1530.6285 1636.2794 Red. masses -- 1.6801 5.5879 5.6062 Frc consts -- 2.1225 7.7133 8.8438 IR Inten -- 106.1515 56.0168 277.0326 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.00 -0.00 -0.09 0.02 0.08 -0.00 2 6 -0.03 -0.07 -0.07 0.10 0.32 0.09 -0.09 -0.29 -0.05 3 6 -0.02 -0.06 0.09 -0.08 -0.26 -0.04 0.09 0.30 -0.04 4 6 0.03 0.08 -0.00 0.00 0.00 0.11 -0.03 -0.11 -0.00 5 6 -0.02 -0.06 -0.09 0.08 0.26 -0.04 0.09 0.30 0.04 6 6 -0.03 -0.07 0.07 -0.10 -0.32 0.09 -0.09 -0.29 0.05 7 1 0.14 0.38 -0.20 0.09 0.28 -0.32 0.08 0.22 -0.31 8 1 0.13 0.45 0.23 -0.01 -0.09 -0.30 -0.05 -0.21 -0.31 9 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.13 0.45 -0.23 0.01 0.09 -0.30 -0.05 -0.21 0.31 11 1 0.14 0.38 0.20 -0.09 -0.28 -0.32 0.08 0.22 0.31 12 7 -0.02 0.04 0.00 -0.00 -0.00 0.01 -0.01 0.05 -0.00 13 8 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 14 8 0.01 -0.02 0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.02 15 1 0.03 -0.00 -0.00 0.00 0.00 -0.09 0.00 0.01 0.00 34 35 36 A" A' A" Frequencies -- 1675.2811 2933.8640 3199.3365 Red. masses -- 14.1168 1.0770 1.0889 Frc consts -- 23.3433 5.4617 6.5667 IR Inten -- 310.9301 57.8418 5.9906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.08 -0.02 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.03 0.03 -0.00 -0.00 -0.00 0.01 0.03 -0.05 3 6 0.01 0.03 -0.03 0.00 0.00 -0.00 0.00 0.01 0.03 4 6 0.00 -0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.01 0.03 6 6 -0.00 0.03 0.03 -0.00 -0.00 0.00 -0.01 -0.03 -0.05 7 1 0.04 0.08 0.01 0.00 -0.01 -0.01 0.07 0.30 0.53 8 1 0.02 0.06 0.03 -0.00 0.00 -0.00 0.06 0.17 -0.30 9 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.02 -0.06 0.03 -0.00 0.00 0.00 -0.06 -0.17 -0.30 11 1 -0.04 -0.08 0.01 0.00 -0.01 0.01 -0.07 -0.30 0.53 12 7 -0.00 0.00 0.82 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 8 0.05 -0.15 -0.34 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 8 -0.05 0.15 -0.34 0.00 -0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 0.07 0.98 0.20 0.00 0.00 0.00 -0.00 37 38 39 A' A" A' Frequencies -- 3199.8899 3210.9743 3212.6946 Red. masses -- 1.0909 1.0961 1.0983 Frc consts -- 6.5811 6.6587 6.6787 IR Inten -- 22.3375 30.8752 0.1864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.01 -0.03 0.05 0.00 0.02 -0.03 -0.00 -0.02 0.03 3 6 -0.01 -0.01 -0.03 -0.01 -0.03 -0.05 0.01 0.03 0.05 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.01 -0.01 0.03 0.01 0.03 -0.05 0.01 0.03 -0.05 6 6 -0.01 -0.03 -0.05 -0.00 -0.02 -0.03 -0.00 -0.02 -0.03 7 1 0.06 0.30 0.52 0.04 0.18 0.30 0.04 0.19 0.32 8 1 0.06 0.18 -0.32 -0.11 -0.30 0.52 -0.11 -0.30 0.51 9 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.06 0.18 0.32 0.11 0.30 0.52 -0.11 -0.30 -0.51 11 1 0.06 0.30 -0.52 -0.04 -0.18 0.30 0.04 0.19 -0.32 12 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 8 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 201.95036 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 541.064061 4626.090377 5026.209574 X 0.156975 -0.000000 0.987603 Y 0.987603 -0.000000 -0.156975 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16008 0.01872 0.01723 Rotational constants (GHZ): 3.33554 0.39012 0.35907 Zero-point vibrational energy 269679.4 (Joules/Mol) 64.45493 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.85 74.12 249.43 264.19 369.02 (Kelvin) 409.61 514.79 592.04 689.22 719.81 861.81 909.21 991.66 1113.36 1141.86 1189.38 1262.90 1290.25 1435.75 1445.29 1493.85 1553.90 1562.58 1620.21 1658.13 1762.93 1892.55 1956.89 1960.27 2095.03 2106.79 2202.23 2354.24 2410.36 4221.18 4603.13 4603.93 4619.88 4622.35 Zero-point correction= 0.102715 (Hartree/Particle) Thermal correction to Energy= 0.111513 Thermal correction to Enthalpy= 0.112457 Thermal correction to Gibbs Free Energy= 0.066252 Sum of electronic and zero-point Energies= -3010.592551 Sum of electronic and thermal Energies= -3010.583753 Sum of electronic and thermal Enthalpies= -3010.582809 Sum of electronic and thermal Free Energies= -3010.629014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.975 31.584 97.248 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.813 Rotational 0.889 2.981 30.910 Vibrational 68.198 25.623 24.525 Vibration 1 0.594 1.983 5.710 Vibration 2 0.596 1.977 4.758 Vibration 3 0.627 1.875 2.399 Vibration 4 0.631 1.862 2.291 Vibration 5 0.666 1.752 1.686 Vibration 6 0.683 1.702 1.505 Vibration 7 0.733 1.559 1.132 Vibration 8 0.775 1.445 0.921 Vibration 9 0.835 1.297 0.713 Vibration 10 0.856 1.249 0.657 Vibration 11 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.336033D-30 -30.473619 -70.168100 Total V=0 0.591797D+17 16.772173 38.619355 Vib (Bot) 0.234619D-44 -44.629637 -102.763536 Vib (Bot) 1 0.649600D+01 0.812646 1.871186 Vib (Bot) 2 0.401214D+01 0.603376 1.389324 Vib (Bot) 3 0.116116D+01 0.064891 0.149416 Vib (Bot) 4 0.109247D+01 0.038410 0.088442 Vib (Bot) 5 0.758598D+00 -0.119988 -0.276283 Vib (Bot) 6 0.673644D+00 -0.171570 -0.395054 Vib (Bot) 7 0.513021D+00 -0.289865 -0.667439 Vib (Bot) 8 0.429480D+00 -0.367057 -0.845181 Vib (Bot) 9 0.349426D+00 -0.456645 -1.051465 Vib (Bot) 10 0.328425D+00 -0.483564 -1.113448 Vib (Bot) 11 0.249544D+00 -0.602854 -1.388122 Vib (V=0) 0.413195D+03 2.616155 6.023919 Vib (V=0) 1 0.701521D+01 0.846041 1.948081 Vib (V=0) 2 0.454317D+01 0.657359 1.513626 Vib (V=0) 3 0.176423D+01 0.246556 0.567716 Vib (V=0) 4 0.170145D+01 0.230820 0.531484 Vib (V=0) 5 0.140855D+01 0.148774 0.342564 Vib (V=0) 6 0.133893D+01 0.126756 0.291867 Vib (V=0) 7 0.121637D+01 0.085067 0.195873 Vib (V=0) 8 0.115913D+01 0.064132 0.147670 Vib (V=0) 9 0.111000D+01 0.045322 0.104359 Vib (V=0) 10 0.109822D+01 0.040688 0.093687 Vib (V=0) 11 0.105881D+01 0.024819 0.057149 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112803D+09 8.052321 18.541154 Rotational 0.126969D+07 6.103697 14.054282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005395 -0.000006270 -0.000003490 2 6 0.000026159 0.000003983 0.000015951 3 6 -0.000073007 0.000012073 -0.000022154 4 6 0.000035566 -0.000023375 0.000023645 5 6 -0.000049100 0.000011715 -0.000058468 6 6 0.000025028 0.000004000 0.000017669 7 1 0.000019367 -0.000011470 0.000009427 8 1 -0.000003477 0.000009474 0.000004622 9 35 -0.000006438 -0.000012900 -0.000004111 10 1 0.000002957 0.000009377 -0.000005150 11 1 0.000016211 -0.000011423 0.000014221 12 7 0.000136549 0.000143515 0.000088483 13 8 0.000006422 -0.000059317 -0.000141235 14 8 -0.000127723 -0.000057311 0.000062525 15 1 -0.000003119 -0.000012072 -0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143515 RMS 0.000049933 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150092 RMS 0.000028560 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 --- 0.00074 0.00411 0.01089 0.01199 0.01957 Eigenvalues --- 0.02076 0.02194 0.02403 0.03228 0.03769 Eigenvalues --- 0.04233 0.05088 0.07573 0.11236 0.11357 Eigenvalues --- 0.11780 0.12293 0.12763 0.15977 0.16944 Eigenvalues --- 0.17847 0.18974 0.19624 0.24976 0.25873 Eigenvalues --- 0.29178 0.29347 0.31843 0.35697 0.35829 Eigenvalues --- 0.36205 0.36245 0.36269 0.36972 0.39351 Eigenvalues --- 0.46479 0.54955 0.62494 0.81672 Angle between quadratic step and forces= 71.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041159 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.23D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78222 0.00001 0.00000 0.00006 0.00006 2.78228 R2 2.78222 0.00001 0.00000 0.00006 0.00006 2.78228 R3 3.00879 -0.00003 0.00000 -0.00067 -0.00067 3.00812 R4 2.09297 -0.00001 0.00000 0.00001 0.00001 2.09298 R5 2.56219 -0.00006 0.00000 -0.00011 -0.00011 2.56207 R6 2.04688 -0.00001 0.00000 -0.00002 -0.00002 2.04686 R7 2.68247 0.00002 0.00000 0.00006 0.00006 2.68253 R8 2.04418 -0.00000 0.00000 -0.00001 -0.00001 2.04416 R9 2.68247 0.00002 0.00000 0.00006 0.00006 2.68253 R10 3.49142 -0.00001 0.00000 -0.00008 -0.00008 3.49133 R11 2.56219 -0.00006 0.00000 -0.00011 -0.00011 2.56207 R12 2.04418 -0.00000 0.00000 -0.00001 -0.00001 2.04416 R13 2.04688 -0.00001 0.00000 -0.00002 -0.00002 2.04686 R14 2.27796 0.00015 0.00000 0.00025 0.00025 2.27821 R15 2.27796 0.00015 0.00000 0.00025 0.00025 2.27821 A1 2.03871 0.00000 0.00000 -0.00002 -0.00002 2.03869 A2 1.96122 0.00000 0.00000 0.00009 0.00009 1.96131 A3 1.86784 0.00000 0.00000 -0.00013 -0.00013 1.86771 A4 1.96122 0.00000 0.00000 0.00009 0.00009 1.96131 A5 1.86784 0.00000 0.00000 -0.00013 -0.00013 1.86771 A6 1.73575 -0.00001 0.00000 0.00007 0.00007 1.73582 A7 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A8 2.05663 0.00002 0.00000 0.00013 0.00013 2.05676 A9 2.11698 -0.00002 0.00000 -0.00012 -0.00012 2.11686 A10 2.08309 0.00000 0.00000 0.00004 0.00004 2.08313 A11 2.11129 0.00000 0.00000 0.00002 0.00002 2.11130 A12 2.08838 -0.00001 0.00000 -0.00006 -0.00006 2.08831 A13 2.13339 -0.00001 0.00000 -0.00006 -0.00006 2.13334 A14 2.07470 0.00000 0.00000 0.00003 0.00003 2.07473 A15 2.07470 0.00000 0.00000 0.00003 0.00003 2.07473 A16 2.08309 0.00000 0.00000 0.00004 0.00004 2.08313 A17 2.08838 -0.00001 0.00000 -0.00006 -0.00006 2.08831 A18 2.11129 0.00000 0.00000 0.00002 0.00002 2.11130 A19 2.10921 0.00000 0.00000 0.00000 0.00000 2.10921 A20 2.05663 0.00002 0.00000 0.00013 0.00013 2.05676 A21 2.11698 -0.00002 0.00000 -0.00012 -0.00012 2.11686 A22 2.01459 0.00002 0.00000 0.00014 0.00014 2.01473 A23 2.01459 0.00002 0.00000 0.00014 0.00014 2.01473 A24 2.25324 -0.00005 0.00000 -0.00028 -0.00028 2.25296 D1 0.14661 0.00000 0.00000 -0.00001 -0.00001 0.14659 D2 -3.02359 0.00000 0.00000 0.00014 0.00014 -3.02345 D3 2.45037 0.00000 0.00000 0.00020 0.00020 2.45057 D4 -0.71983 0.00001 0.00000 0.00036 0.00036 -0.71947 D5 -1.94507 -0.00000 0.00000 0.00026 0.00026 -1.94481 D6 1.16792 -0.00000 0.00000 0.00041 0.00041 1.16833 D7 -0.14661 -0.00000 0.00000 0.00001 0.00001 -0.14659 D8 3.02359 -0.00000 0.00000 -0.00014 -0.00014 3.02345 D9 -2.45037 -0.00000 0.00000 -0.00020 -0.00020 -2.45057 D10 0.71983 -0.00001 0.00000 -0.00036 -0.00036 0.71947 D11 1.94507 0.00000 0.00000 -0.00026 -0.00026 1.94481 D12 -1.16792 0.00000 0.00000 -0.00041 -0.00041 -1.16833 D13 -2.76073 -0.00000 0.00000 -0.00009 -0.00009 -2.76083 D14 0.41904 0.00000 0.00000 -0.00006 -0.00006 0.41898 D15 -0.41904 -0.00000 0.00000 0.00006 0.00006 -0.41898 D16 2.76073 0.00000 0.00000 0.00009 0.00009 2.76083 D17 1.55171 -0.00000 0.00000 -0.00002 -0.00002 1.55169 D18 -1.55171 0.00000 0.00000 0.00002 0.00002 -1.55169 D19 -0.07351 -0.00001 0.00000 -0.00049 -0.00049 -0.07400 D20 3.09969 0.00000 0.00000 -0.00010 -0.00010 3.09960 D21 3.09769 -0.00001 0.00000 -0.00065 -0.00065 3.09704 D22 -0.01229 -0.00000 0.00000 -0.00026 -0.00026 -0.01256 D23 -0.00642 0.00001 0.00000 0.00102 0.00102 -0.00540 D24 -3.11758 0.00001 0.00000 0.00114 0.00114 -3.11644 D25 3.10398 0.00001 0.00000 0.00064 0.00064 3.10462 D26 -0.00718 0.00001 0.00000 0.00076 0.00076 -0.00642 D27 0.00642 -0.00001 0.00000 -0.00102 -0.00102 0.00540 D28 -3.10398 -0.00001 0.00000 -0.00064 -0.00064 -3.10462 D29 3.11758 -0.00001 0.00000 -0.00114 -0.00114 3.11644 D30 0.00718 -0.00001 0.00000 -0.00076 -0.00076 0.00642 D31 0.07351 0.00001 0.00000 0.00049 0.00049 0.07400 D32 -3.09769 0.00001 0.00000 0.00065 0.00065 -3.09704 D33 -3.09969 -0.00000 0.00000 0.00010 0.00010 -3.09960 D34 0.01229 0.00000 0.00000 0.00026 0.00026 0.01256 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002589 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.194266D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4723 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4723 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5918 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3558 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.0832 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4195 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4195 -DE/DX = 0.0 ! ! R10 R(4,9) 1.8475 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3558 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R14 R(12,13) 1.2056 -DE/DX = 0.0002 ! ! R15 R(12,14) 1.2056 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 116.8084 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.3745 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0117 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.3745 -DE/DX = 0.0 ! ! A5 A(6,1,15) 107.0117 -DE/DX = 0.0 ! ! A6 A(12,1,15) 99.4553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8488 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.8434 -DE/DX = 0.0 ! ! A9 A(3,2,11) 121.2871 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3546 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.9687 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.6515 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.2312 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.8731 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8731 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3546 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.6515 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.9687 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.8488 -DE/DX = 0.0 ! ! A20 A(1,6,7) 117.8434 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.2871 -DE/DX = 0.0 ! ! A22 A(1,12,13) 115.4354 -DE/DX = 0.0 ! ! A23 A(1,12,14) 115.4354 -DE/DX = 0.0 ! ! A24 A(13,12,14) 129.0853 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 8.3992 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.2311 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 140.4075 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -41.2228 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -111.4291 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 66.9405 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -8.3992 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 173.2311 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -140.4075 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 41.2228 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 111.4291 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -66.9405 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -158.1836 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 24.0056 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) -24.0056 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) 158.1836 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 88.9054 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -88.9054 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -4.2397 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 177.5937 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.4472 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -0.7194 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.3095 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.5589 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 177.8815 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) -0.3678 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 0.3095 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -177.8815 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.5589 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) 0.3678 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 4.2397 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -177.4472 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -177.5937 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) 0.7194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.106300D+01 0.270187D+01 0.901245D+01 x 0.225949D+00 0.574306D+00 0.191568D+01 y 0.102941D+01 0.261651D+01 0.872773D+01 z 0.138619D+00 0.352335D+00 0.117526D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114332D+03 0.169423D+02 0.188508D+02 aniso 0.109857D+03 0.162791D+02 0.181130D+02 xx 0.154683D+03 0.229217D+02 0.255038D+02 yx 0.210458D+02 0.311867D+01 0.346999D+01 yy 0.656417D+02 0.972710D+01 0.108229D+02 zx 0.366686D+02 0.543373D+01 0.604584D+01 zy 0.141806D+02 0.210134D+01 0.233806D+01 zz 0.122671D+03 0.181780D+02 0.202258D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.13268631 -0.13261368 -0.12341522 6 -0.53932641 -2.81147539 0.21255299 6 1.17260876 -4.49275236 1.11110076 6 3.68941856 -3.68739897 1.57229276 6 4.49339375 -1.17014858 1.11110076 6 2.81117966 0.54086576 0.21255299 1 3.37804258 2.45672642 -0.23225361 1 6.44687841 -0.65819870 1.42805069 35 6.01976510 -6.01646988 2.72766913 1 0.66172859 -6.44651705 1.42805069 1 -2.45487640 -3.37938726 -0.23225361 7 -1.03446500 1.03389874 -2.63933377 8 0.01696762 2.89117614 -3.43565930 8 -2.89116642 -0.01855068 -3.43565930 1 -0.95505101 0.95452821 1.29625628 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.106300D+01 0.270187D+01 0.901245D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.106300D+01 0.270187D+01 0.901245D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114332D+03 0.169423D+02 0.188508D+02 aniso 0.109857D+03 0.162791D+02 0.181130D+02 xx 0.129058D+03 0.191244D+02 0.212788D+02 yx -0.303712D+02 -0.450054D+01 -0.500753D+01 yy 0.129025D+03 0.191195D+02 0.212733D+02 zx 0.350192D+02 0.518930D+01 0.577388D+01 zy -0.350000D+02 -0.518646D+01 -0.577072D+01 zz 0.849132D+02 0.125828D+02 0.140003D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C6H5Br1N1O2(1+)\BESSELM AN\15-Mar-2022\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C6H5O2NBr(+1) para-nitro arenium from bromobenz ene Cs\\1,1\C,0.0663051388,-0.0879873165,0.0445178592\C,0.0208348396,- 0.0925812366,1.5160984223\C,1.1536238327,0.051342601,2.247129832\C,2.4 065000304,0.1177694027,1.5831504903\C,2.5204985709,0.0309045715,0.1709 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The archive entry for this job was punched. WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 1 hours 17 minutes 8.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 26.6 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 15 06:07:18 2022.