Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/700541/Gau-17980.inp" -scrdir="/scratch/webmo-13362/700541/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17981. 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) ortho-nitro arenium from bromobenzene --------------------------------------------------- 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 Br 6 B6 5 A5 4 D4 0 H 5 B7 6 A6 1 D5 0 H 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 1.9 B7 1.08087 B8 1.1 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) 1.1 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) 1.9 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 35 0 1.419812 0.078923 -2.496249 8 1 0 3.451698 0.049808 -0.311067 9 1 0 3.290269 0.015590 2.165982 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 Br 2.872865 4.256757 4.722265 4.167979 2.858000 8 H 3.466044 3.905734 3.436509 2.161743 1.080875 9 H 3.939237 3.353898 2.167471 1.100000 2.167471 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 Br 1.900000 0.000000 8 H 2.080514 2.984029 0.000000 9 H 3.353898 5.023845 2.482539 0.000000 10 H 3.905734 5.798906 4.314704 2.482539 0.000000 11 H 3.486839 5.056423 4.977535 4.276369 2.456447 12 N 2.489222 3.243021 4.429123 5.029052 4.429123 13 O 2.683430 2.749769 4.484214 5.577660 5.400670 14 O 3.538022 4.426243 5.400670 5.577660 4.484214 15 H 2.145803 3.007480 4.073881 4.666091 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 C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794743 0.407060 0.600807 2 6 0 -2.270478 0.061628 0.568534 3 6 0 -2.709868 -1.088093 0.081416 4 6 0 -1.802211 -2.045066 -0.415756 5 6 0 -0.413962 -1.805623 -0.463145 6 6 0 0.086899 -0.675112 0.009393 7 35 0 1.947315 -0.308226 0.128749 8 1 0 0.255770 -2.585017 -0.798249 9 1 0 -2.192964 -2.993001 -0.814167 10 1 0 -3.760855 -1.329719 0.154446 11 1 0 -2.902821 0.796451 1.036099 12 7 0 -0.565550 1.720820 -0.163949 13 8 0 0.497284 1.890587 -0.661102 14 8 0 -1.457246 2.501428 -0.197511 15 1 0 -0.490414 0.588560 1.644726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3952377 0.8523788 0.5610910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 778.5924890838 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 2.07D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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) = -3010.67077080 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0014 ********************************************************************** 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 -- -483.02062 -62.67412 -56.49420 -56.49061 -56.48941 Alpha occ. eigenvalues -- -19.34221 -19.34073 -14.74124 -10.47236 -10.45666 Alpha occ. eigenvalues -- -10.44219 -10.42030 -10.39947 -10.39249 -8.89201 Alpha occ. eigenvalues -- -6.72347 -6.71192 -6.70827 -2.83393 -2.83118 Alpha occ. eigenvalues -- -2.82840 -2.81914 -2.81893 -1.45064 -1.27006 Alpha occ. eigenvalues -- -1.10918 -1.02591 -1.01377 -0.95903 -0.89249 Alpha occ. eigenvalues -- -0.81942 -0.81156 -0.75769 -0.74718 -0.72219 Alpha occ. eigenvalues -- -0.70915 -0.68717 -0.67702 -0.64956 -0.62786 Alpha occ. eigenvalues -- -0.59532 -0.57753 -0.55937 -0.53739 -0.50843 Alpha occ. eigenvalues -- -0.49889 -0.48448 -0.46960 -0.45566 Alpha virt. eigenvalues -- -0.34512 -0.24279 -0.22150 -0.19986 -0.14825 Alpha virt. eigenvalues -- -0.14464 -0.12332 -0.11433 -0.09697 -0.09380 Alpha virt. eigenvalues -- -0.08961 -0.08583 -0.06233 -0.05792 -0.05230 Alpha virt. eigenvalues -- -0.04916 -0.04334 -0.03804 -0.02879 -0.02475 Alpha virt. eigenvalues -- -0.01705 -0.00904 -0.00532 -0.00411 0.00081 Alpha virt. eigenvalues -- 0.01045 0.01876 0.02417 0.03314 0.03664 Alpha virt. eigenvalues -- 0.04533 0.04737 0.04866 0.05908 0.07061 Alpha virt. eigenvalues -- 0.07662 0.07815 0.07993 0.08740 0.09686 Alpha virt. eigenvalues -- 0.10367 0.10650 0.11438 0.12160 0.12355 Alpha virt. eigenvalues -- 0.13897 0.14327 0.14843 0.15421 0.16875 Alpha virt. eigenvalues -- 0.17370 0.18842 0.19508 0.20804 0.21431 Alpha virt. eigenvalues -- 0.22399 0.23012 0.24729 0.25022 0.25485 Alpha virt. eigenvalues -- 0.26602 0.28586 0.29666 0.30582 0.32338 Alpha virt. eigenvalues -- 0.32498 0.32629 0.34685 0.35685 0.36006 Alpha virt. eigenvalues -- 0.36568 0.37844 0.39126 0.39968 0.40916 Alpha virt. eigenvalues -- 0.41375 0.42980 0.44353 0.45327 0.45732 Alpha virt. eigenvalues -- 0.46835 0.47615 0.48852 0.49615 0.50147 Alpha virt. eigenvalues -- 0.52355 0.52910 0.54330 0.55620 0.58535 Alpha virt. eigenvalues -- 0.58747 0.60318 0.61334 0.62748 0.63145 Alpha virt. eigenvalues -- 0.64798 0.67581 0.67979 0.68378 0.70803 Alpha virt. eigenvalues -- 0.73000 0.76075 0.79027 0.81582 0.83114 Alpha virt. eigenvalues -- 0.85143 0.88634 0.88762 0.90851 0.91845 Alpha virt. eigenvalues -- 0.93727 0.95478 0.96401 0.98705 0.98873 Alpha virt. eigenvalues -- 1.02475 1.02761 1.03187 1.04661 1.05773 Alpha virt. eigenvalues -- 1.07378 1.08372 1.10224 1.10626 1.11437 Alpha virt. eigenvalues -- 1.13720 1.14132 1.15055 1.21362 1.24460 Alpha virt. eigenvalues -- 1.27076 1.28927 1.30247 1.32884 1.35077 Alpha virt. eigenvalues -- 1.35844 1.36735 1.38755 1.42734 1.43753 Alpha virt. eigenvalues -- 1.45477 1.49194 1.49642 1.54462 1.56626 Alpha virt. eigenvalues -- 1.60006 1.62220 1.63747 1.66154 1.69691 Alpha virt. eigenvalues -- 1.72127 1.72947 1.76666 1.78404 1.81804 Alpha virt. eigenvalues -- 1.85805 1.88640 1.89324 1.93973 1.95495 Alpha virt. eigenvalues -- 1.97168 2.01830 2.04224 2.08105 2.12948 Alpha virt. eigenvalues -- 2.14182 2.17235 2.18379 2.23913 2.33237 Alpha virt. eigenvalues -- 2.36939 2.40199 2.42053 2.44265 2.45180 Alpha virt. eigenvalues -- 2.48374 2.53635 2.54966 2.56754 2.57719 Alpha virt. eigenvalues -- 2.59918 2.64217 2.67463 2.70146 2.71452 Alpha virt. eigenvalues -- 2.78453 2.84645 2.87529 2.88568 2.90408 Alpha virt. eigenvalues -- 2.94939 2.97193 3.00608 3.03732 3.05228 Alpha virt. eigenvalues -- 3.08123 3.10198 3.11479 3.15783 3.20043 Alpha virt. eigenvalues -- 3.22998 3.23916 3.25919 3.29849 3.30415 Alpha virt. eigenvalues -- 3.36096 3.36855 3.39862 3.40688 3.41584 Alpha virt. eigenvalues -- 3.45768 3.48939 3.50446 3.52497 3.54132 Alpha virt. eigenvalues -- 3.55075 3.58055 3.59585 3.62029 3.64605 Alpha virt. eigenvalues -- 3.69853 3.70047 3.76274 3.80466 3.89262 Alpha virt. eigenvalues -- 4.10448 4.15864 4.27236 4.32597 4.42362 Alpha virt. eigenvalues -- 4.45552 4.57318 4.63990 4.64880 4.76665 Alpha virt. eigenvalues -- 4.82540 4.88367 4.88795 4.92660 4.95506 Alpha virt. eigenvalues -- 5.09898 5.27876 5.82941 6.04546 6.06042 Alpha virt. eigenvalues -- 6.10422 6.20310 6.21372 6.25848 6.57647 Alpha virt. eigenvalues -- 6.60453 6.63674 6.67586 6.77537 6.80188 Alpha virt. eigenvalues -- 6.81492 6.91849 7.00187 7.07630 7.14560 Alpha virt. eigenvalues -- 7.40203 7.51119 7.69408 23.39801 23.66204 Alpha virt. eigenvalues -- 23.68286 23.79842 23.90803 24.07952 35.40794 Alpha virt. eigenvalues -- 47.93491 49.76645 49.88105 289.60005 289.70973 Alpha virt. eigenvalues -- 289.913221020.77770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.971266 -0.331303 -0.242430 -0.716696 -0.514474 -1.049234 2 C -0.331303 6.319555 -0.031449 0.203323 -0.385330 -0.227083 3 C -0.242430 -0.031449 5.799172 0.227138 0.207517 -0.193375 4 C -0.716696 0.203323 0.227138 5.439713 0.232301 -0.001067 5 C -0.514474 -0.385330 0.207517 0.232301 7.441806 -0.910936 6 C -1.049234 -0.227083 -0.193375 -0.001067 -0.910936 7.723807 7 Br 0.143271 0.028158 -0.001613 0.056657 0.070160 -0.060593 8 H 0.002654 -0.006536 0.026978 -0.039468 0.472921 -0.108450 9 H 0.010900 0.009200 -0.050090 0.408965 -0.049352 0.017958 10 H 0.023121 -0.052079 0.429725 -0.060428 0.016283 -0.003133 11 H -0.030277 0.406675 -0.045666 0.020159 -0.003288 0.015726 12 N -0.276680 0.081449 0.022885 0.022545 0.043611 0.123320 13 O -0.087597 0.012725 -0.019737 0.013839 -0.044352 0.064272 14 O -0.146389 0.067339 0.064442 0.004028 0.009771 -0.017249 15 H 0.388949 -0.031027 -0.005919 0.004358 -0.004272 -0.019507 7 8 9 10 11 12 1 C 0.143271 0.002654 0.010900 0.023121 -0.030277 -0.276680 2 C 0.028158 -0.006536 0.009200 -0.052079 0.406675 0.081449 3 C -0.001613 0.026978 -0.050090 0.429725 -0.045666 0.022885 4 C 0.056657 -0.039468 0.408965 -0.060428 0.020159 0.022545 5 C 0.070160 0.472921 -0.049352 0.016283 -0.003288 0.043611 6 C -0.060593 -0.108450 0.017958 -0.003133 0.015726 0.123320 7 Br 34.606244 -0.006198 0.000135 0.000017 -0.000124 -0.052942 8 H -0.006198 0.486135 -0.004228 -0.000192 0.000051 0.000571 9 H 0.000135 -0.004228 0.476532 -0.003643 -0.000184 -0.000284 10 H 0.000017 -0.000192 -0.003643 0.499364 -0.005510 -0.000411 11 H -0.000124 0.000051 -0.000184 -0.005510 0.470819 -0.008860 12 N -0.052942 0.000571 -0.000284 -0.000411 -0.008860 5.970793 13 O -0.017940 0.000211 0.000015 0.000068 -0.000740 0.408386 14 O -0.000226 -0.000000 0.000022 -0.000095 0.000756 0.435807 15 H -0.006771 -0.000043 -0.000002 -0.000207 -0.001725 0.010030 13 14 15 1 C -0.087597 -0.146389 0.388949 2 C 0.012725 0.067339 -0.031027 3 C -0.019737 0.064442 -0.005919 4 C 0.013839 0.004028 0.004358 5 C -0.044352 0.009771 -0.004272 6 C 0.064272 -0.017249 -0.019507 7 Br -0.017940 -0.000226 -0.006771 8 H 0.000211 -0.000000 -0.000043 9 H 0.000015 0.000022 -0.000002 10 H 0.000068 -0.000095 -0.000207 11 H -0.000740 0.000756 -0.001725 12 N 0.408386 0.435807 0.010030 13 O 7.828392 -0.050204 -0.008045 14 O -0.050204 7.773053 -0.004382 15 H -0.008045 -0.004382 0.454633 Mulliken charges: 1 1 C -0.145081 2 C -0.063617 3 C -0.187577 4 C 0.184634 5 C -0.582367 6 C 0.645542 7 Br 0.241764 8 H 0.175595 9 H 0.184055 10 H 0.157121 11 H 0.182188 12 N 0.219779 13 O -0.099294 14 O -0.136673 15 H 0.223929 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078848 2 C 0.118571 3 C -0.030456 4 C 0.368689 5 C -0.406772 6 C 0.645542 7 Br 0.241764 12 N 0.219779 13 O -0.099294 14 O -0.136673 Electronic spatial extent (au): = 1812.7288 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9831 Y= -5.4773 Z= 1.5197 Tot= 7.5593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0064 YY= -56.7980 ZZ= -63.0592 XY= 8.2014 XZ= -1.1515 YZ= 6.6643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2815 YY= -2.5101 ZZ= -8.7713 XY= 8.2014 XZ= -1.1515 YZ= 6.6643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7813 YYY= -39.2662 ZZZ= 5.5491 XYY= 1.7376 XXY= -21.6756 XXZ= 6.4132 XZZ= 15.4549 YZZ= 3.5881 YYZ= -5.6287 XYZ= -6.5767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.8831 YYYY= -756.1201 ZZZZ= -127.5338 XXXY= 40.9575 XXXZ= -7.9471 YYYX= 40.0785 YYYZ= 37.5479 ZZZX= 4.7784 ZZZY= 0.2367 XXYY= -283.3155 XXZZ= -207.0593 YYZZ= -152.4338 XXYZ= 14.1872 YYXZ= 14.1132 ZZXY= -11.5252 N-N= 7.785924890838D+02 E-N=-8.711823117792D+03 KE= 3.006596694825D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.030987005 0.007041652 0.020098960 2 6 -0.029785369 0.005459102 -0.036170158 3 6 0.019162944 0.007698470 0.020800659 4 6 0.010140580 -0.008659843 -0.003497264 5 6 0.039630351 0.006477325 0.024254981 6 6 -0.053269875 0.008808872 -0.040485355 7 35 0.013387088 0.005437129 0.016574990 8 1 0.002722763 -0.003233603 0.001323136 9 1 -0.007612534 0.001978147 -0.006456889 10 1 0.002010362 -0.003194240 0.001996919 11 1 -0.002764844 -0.003341296 0.005784671 12 7 -0.005432552 -0.003746090 -0.008959685 13 8 0.010972708 -0.012658612 -0.033608118 14 8 -0.028597676 -0.002328961 0.038442558 15 1 -0.001550950 -0.005738052 -0.000099405 ------------------------------------------------------------------- Cartesian Forces: Max 0.053269875 RMS 0.018850845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044275193 RMS 0.012673538 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 0.01545 0.01742 Eigenvalues --- 0.01964 0.02117 0.02280 0.02566 0.02644 Eigenvalues --- 0.04912 0.06441 0.06455 0.15860 0.15924 Eigenvalues --- 0.15948 0.15990 0.16454 0.18251 0.19985 Eigenvalues --- 0.21999 0.22964 0.24923 0.25000 0.25000 Eigenvalues --- 0.28758 0.29733 0.30439 0.33416 0.33682 Eigenvalues --- 0.35889 0.35889 0.36444 0.41922 0.43362 Eigenvalues --- 0.56977 0.61014 1.12417 1.12417 RFO step: Lambda=-3.27300389D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11967669 RMS(Int)= 0.00704230 Iteration 2 RMS(Cart)= 0.00814139 RMS(Int)= 0.00106541 Iteration 3 RMS(Cart)= 0.00004475 RMS(Int)= 0.00106515 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00106515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86476 -0.00923 0.00000 -0.02971 -0.03002 2.83475 R2 2.86476 0.00433 0.00000 0.01157 0.01121 2.87597 R3 2.90511 0.02803 0.00000 0.08750 0.08750 2.99261 R4 2.08327 -0.00388 0.00000 -0.01057 -0.01057 2.07270 R5 2.50145 0.03167 0.00000 0.04854 0.04857 2.55002 R6 2.03393 0.00465 0.00000 0.01171 0.01171 2.04564 R7 2.66365 0.00337 0.00000 0.00789 0.00826 2.67191 R8 2.04256 0.00165 0.00000 0.00423 0.00423 2.04678 R9 2.66365 -0.00838 0.00000 -0.01567 -0.01533 2.64832 R10 2.07870 -0.00991 0.00000 -0.02681 -0.02681 2.05189 R11 2.50145 0.04428 0.00000 0.06966 0.06964 2.57109 R12 2.04256 0.00167 0.00000 0.00426 0.00426 2.04681 R13 3.59048 -0.01607 0.00000 -0.07467 -0.07467 3.51581 R14 2.24042 0.03749 0.00000 0.03240 0.03240 2.27282 R15 2.24042 0.04412 0.00000 0.03814 0.03814 2.27856 A1 1.97705 0.00048 0.00000 0.01013 0.01055 1.98760 A2 1.90632 -0.01789 0.00000 -0.08131 -0.08371 1.82261 A3 1.90329 0.00182 0.00000 -0.01856 -0.02113 1.88216 A4 1.90632 0.02378 0.00000 0.14260 0.14365 2.04997 A5 1.90329 -0.00468 0.00000 -0.01879 -0.01808 1.88521 A6 1.86420 -0.00380 0.00000 -0.03723 -0.04027 1.82393 A7 2.12807 0.00330 0.00000 0.00567 0.00428 2.13235 A8 1.99008 0.00287 0.00000 0.02088 0.02090 2.01098 A9 2.16257 -0.00607 0.00000 -0.02287 -0.02287 2.13969 A10 2.10103 -0.00121 0.00000 -0.00691 -0.00739 2.09364 A11 2.08525 0.00288 0.00000 0.01657 0.01646 2.10171 A12 2.09231 -0.00162 0.00000 -0.00591 -0.00607 2.08624 A13 2.13026 0.00147 0.00000 0.00860 0.00825 2.13851 A14 2.07610 0.00057 0.00000 0.00317 0.00272 2.07882 A15 2.07610 -0.00194 0.00000 -0.00986 -0.01032 2.06578 A16 2.10103 -0.00127 0.00000 -0.00235 -0.00274 2.09829 A17 2.09231 -0.00166 0.00000 -0.01120 -0.01110 2.08121 A18 2.08525 0.00322 0.00000 0.01564 0.01568 2.10093 A19 2.12807 -0.00262 0.00000 -0.01225 -0.01358 2.11449 A20 1.99008 0.02535 0.00000 0.09088 0.09082 2.08090 A21 2.16257 -0.02281 0.00000 -0.08175 -0.08136 2.08120 A22 2.05401 0.01081 0.00000 0.03824 0.03824 2.09225 A23 2.05401 -0.02649 0.00000 -0.09369 -0.09369 1.96031 A24 2.17499 0.01568 0.00000 0.05548 0.05548 2.23047 D1 0.01495 -0.00527 0.00000 -0.07297 -0.07302 -0.05807 D2 3.08386 -0.00403 0.00000 -0.01986 -0.01915 3.06470 D3 2.14390 0.01260 0.00000 0.05798 0.05625 2.20015 D4 -1.07038 0.01385 0.00000 0.11109 0.11012 -0.96027 D5 -2.10793 -0.00092 0.00000 -0.04241 -0.04198 -2.14991 D6 0.96098 0.00033 0.00000 0.01070 0.01188 0.97286 D7 -0.01495 0.00308 0.00000 0.06626 0.06697 0.05201 D8 -3.08386 0.00504 0.00000 0.11549 0.11831 -2.96554 D9 -2.14390 0.00848 0.00000 0.06036 0.05811 -2.08579 D10 1.07038 0.01044 0.00000 0.10959 0.10945 1.17984 D11 2.10793 0.00237 0.00000 0.03583 0.03421 2.14214 D12 -0.96098 0.00433 0.00000 0.08506 0.08556 -0.87542 D13 -2.66615 -0.00439 0.00000 -0.03987 -0.03716 -2.70330 D14 0.49513 -0.00448 0.00000 -0.04234 -0.03963 0.45550 D15 -0.49513 0.00010 0.00000 0.01330 0.01208 -0.48305 D16 2.66615 0.00001 0.00000 0.01083 0.00960 2.67575 D17 1.56095 0.00496 0.00000 0.04540 0.04391 1.60487 D18 -1.56095 0.00487 0.00000 0.04293 0.04144 -1.51951 D19 0.01223 0.00302 0.00000 0.01858 0.01804 0.03026 D20 3.05084 0.00349 0.00000 0.06006 0.06010 3.11094 D21 -3.04936 0.00121 0.00000 -0.04189 -0.04176 -3.09112 D22 -0.01075 0.00168 0.00000 -0.00040 0.00031 -0.01044 D23 -0.04222 0.00170 0.00000 0.05050 0.05096 0.00874 D24 3.14049 -0.00095 0.00000 -0.00385 -0.00347 3.13703 D25 -3.08041 0.00096 0.00000 0.00752 0.00793 -3.07248 D26 0.10230 -0.00169 0.00000 -0.04683 -0.04649 0.05581 D27 0.04222 -0.00397 0.00000 -0.05733 -0.05647 -0.01425 D28 3.08041 -0.00042 0.00000 -0.03291 -0.03242 3.04799 D29 -3.14049 -0.00126 0.00000 -0.00269 -0.00214 3.14055 D30 -0.10230 0.00228 0.00000 0.02173 0.02191 -0.08039 D31 -0.01223 0.00121 0.00000 -0.00561 -0.00653 -0.01876 D32 3.04936 0.00118 0.00000 -0.05216 -0.05058 2.99878 D33 -3.05084 -0.00203 0.00000 -0.02835 -0.02927 -3.08010 D34 0.01075 -0.00206 0.00000 -0.07490 -0.07331 -0.06257 Item Value Threshold Converged? Maximum Force 0.044275 0.000450 NO RMS Force 0.012674 0.000300 NO Maximum Displacement 0.411564 0.001800 NO RMS Displacement 0.119993 0.001200 NO Predicted change in Energy=-1.921850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025558 -0.037592 -0.058143 2 6 0 -0.006708 -0.013487 1.441400 3 6 0 1.119687 -0.013553 2.184468 4 6 0 2.383560 0.000190 1.550753 5 6 0 2.527452 0.024524 0.156940 6 6 0 1.428521 0.019130 -0.645214 7 35 0 1.637602 0.282521 -2.475055 8 1 0 3.517547 0.122456 -0.271180 9 1 0 3.280930 0.004286 2.162064 10 1 0 1.063769 0.032794 3.265141 11 1 0 -0.995299 0.022309 1.880977 12 7 0 -0.881480 -1.274367 -0.452503 13 8 0 -0.709559 -1.832309 -1.504022 14 8 0 -1.707128 -1.523799 0.390082 15 1 0 -0.529274 0.836505 -0.420275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500084 0.000000 3 C 2.495396 1.349413 0.000000 4 C 2.854846 2.392807 1.413916 0.000000 5 C 2.511890 2.841347 2.468628 1.401433 0.000000 6 C 1.521899 2.532767 2.846673 2.394730 1.360562 7 Br 2.922776 4.257934 4.697558 4.104059 2.790303 8 H 3.502140 3.920687 3.434885 2.149492 1.083127 9 H 3.940624 3.365745 2.161433 1.085813 2.142116 10 H 3.482392 2.115205 1.083111 2.163802 3.435601 11 H 2.192242 1.082507 2.136951 3.395030 3.922000 12 N 1.583619 2.437604 3.542307 4.037080 3.698561 13 O 2.419084 3.532368 4.500996 4.717741 4.084710 14 O 2.326353 2.505541 3.673084 4.517015 4.514790 15 H 1.096825 2.112202 3.197868 3.615105 3.214975 6 7 8 9 10 6 C 0.000000 7 Br 1.860486 0.000000 8 H 2.124760 2.901185 0.000000 9 H 3.363398 4.927556 2.447576 0.000000 10 H 3.927354 5.774210 4.305187 2.476570 0.000000 11 H 3.500936 5.096557 5.000758 4.285495 2.481084 12 N 2.654502 3.586139 4.619029 5.079032 4.394717 13 O 2.955801 3.305234 4.817616 5.721648 5.419244 14 O 3.644827 4.760149 5.517666 5.509599 4.285652 15 H 2.133463 3.037165 4.112038 4.677470 4.094634 11 12 13 14 15 11 H 0.000000 12 N 2.671975 0.000000 13 O 3.870332 1.202725 0.000000 14 O 2.262723 1.205761 2.162857 0.000000 15 H 2.485127 2.140296 2.886100 2.759538 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823117 0.279527 0.548875 2 6 0 -2.150523 -0.418200 0.586612 3 6 0 -2.321955 -1.663492 0.095923 4 6 0 -1.220992 -2.367311 -0.444148 5 6 0 0.071323 -1.826839 -0.486881 6 6 0 0.305325 -0.573057 -0.013169 7 35 0 2.058886 0.031828 0.130162 8 1 0 0.891924 -2.444133 -0.831447 9 1 0 -1.373696 -3.370195 -0.831309 10 1 0 -3.286500 -2.151571 0.163444 11 1 0 -2.952626 0.141202 1.050855 12 7 0 -1.122777 1.659153 -0.168541 13 8 0 -0.241077 2.237596 -0.746951 14 8 0 -2.269112 2.007001 -0.031512 15 1 0 -0.559538 0.556112 1.577005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3258077 0.8004802 0.5290348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 761.2359289502 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 2.09D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.992569 -0.010589 -0.008127 -0.120948 Ang= -13.98 deg. 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) = -3010.68098444 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.022371332 0.006531321 0.012542203 2 6 -0.002135618 0.006517383 -0.006032489 3 6 0.002265380 0.005044321 0.004934735 4 6 -0.000549473 -0.004050496 -0.003530655 5 6 0.009011494 0.001822629 0.010081361 6 6 -0.021012291 0.000464214 -0.010130846 7 35 -0.003838289 -0.004151340 0.003185346 8 1 -0.000755510 -0.001887880 -0.000496852 9 1 -0.000499950 0.000545565 -0.000363041 10 1 0.000086088 -0.001630408 -0.000403286 11 1 0.002622961 -0.001950689 0.001934199 12 7 -0.003364466 -0.006820088 -0.008279860 13 8 0.006729741 0.006596807 -0.000222598 14 8 -0.008364334 -0.004580859 -0.000148869 15 1 -0.002567066 -0.002450480 -0.003069346 ------------------------------------------------------------------- Cartesian Forces: Max 0.022371332 RMS 0.006651916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018850913 RMS 0.005667544 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= -1.02D-02 DEPred=-1.92D-02 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D-01 1.2792D+00 Trust test= 5.31D-01 RLast= 4.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00771 0.01588 0.01687 Eigenvalues --- 0.01965 0.02125 0.02259 0.02571 0.02642 Eigenvalues --- 0.04489 0.05770 0.07224 0.15770 0.15957 Eigenvalues --- 0.15977 0.16000 0.17638 0.19747 0.20682 Eigenvalues --- 0.21924 0.22986 0.23470 0.24920 0.27374 Eigenvalues --- 0.29016 0.29994 0.33359 0.33549 0.35823 Eigenvalues --- 0.35889 0.36241 0.38527 0.41956 0.43319 Eigenvalues --- 0.55467 0.57887 1.08588 1.12678 RFO step: Lambda=-7.47525109D-03 EMin= 2.29566974D-03 Quartic linear search produced a step of -0.25218. Iteration 1 RMS(Cart)= 0.07930907 RMS(Int)= 0.00409554 Iteration 2 RMS(Cart)= 0.00445555 RMS(Int)= 0.00094757 Iteration 3 RMS(Cart)= 0.00000995 RMS(Int)= 0.00094753 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83475 -0.00033 0.00757 -0.01772 -0.01021 2.82453 R2 2.87597 -0.01598 -0.00283 -0.03483 -0.03750 2.83847 R3 2.99261 0.00877 -0.02207 0.06586 0.04379 3.03640 R4 2.07270 0.00036 0.00267 -0.00453 -0.00187 2.07083 R5 2.55002 0.00387 -0.01225 0.02994 0.01748 2.56750 R6 2.04564 -0.00167 -0.00295 0.00256 -0.00040 2.04524 R7 2.67191 0.00011 -0.00208 0.00613 0.00389 2.67581 R8 2.04678 -0.00048 -0.00107 0.00116 0.00010 2.04688 R9 2.64832 -0.00305 0.00387 -0.01143 -0.00752 2.64081 R10 2.05189 -0.00062 0.00676 -0.01483 -0.00807 2.04382 R11 2.57109 0.00980 -0.01756 0.04768 0.03032 2.60141 R12 2.04681 -0.00067 -0.00107 0.00079 -0.00028 2.04653 R13 3.51581 -0.00415 0.01883 -0.05219 -0.03336 3.48245 R14 2.27282 -0.00190 -0.00817 0.01571 0.00753 2.28036 R15 2.27856 0.00657 -0.00962 0.02431 0.01469 2.29325 A1 1.98760 0.00204 -0.00266 0.01821 0.01619 2.00379 A2 1.82261 0.01685 0.02111 0.04530 0.06768 1.89029 A3 1.88216 -0.00144 0.00533 0.01153 0.01818 1.90034 A4 2.04997 -0.01799 -0.03623 -0.01135 -0.04964 2.00034 A5 1.88521 0.00300 0.00456 -0.01366 -0.01112 1.87409 A6 1.82393 -0.00199 0.01016 -0.05367 -0.04446 1.77947 A7 2.13235 -0.00032 -0.00108 -0.00447 -0.00540 2.12695 A8 2.01098 0.00300 -0.00527 0.02588 0.02071 2.03169 A9 2.13969 -0.00265 0.00577 -0.02110 -0.01524 2.12446 A10 2.09364 -0.00146 0.00186 -0.00787 -0.00629 2.08735 A11 2.10171 0.00081 -0.00415 0.01097 0.00662 2.10833 A12 2.08624 0.00084 0.00153 -0.00019 0.00115 2.08739 A13 2.13851 -0.00009 -0.00208 0.00655 0.00476 2.14327 A14 2.07882 0.00008 -0.00069 -0.00006 -0.00076 2.07806 A15 2.06578 0.00001 0.00260 -0.00652 -0.00393 2.06185 A16 2.09829 -0.00165 0.00069 -0.00712 -0.00606 2.09223 A17 2.08121 0.00154 0.00280 0.00252 0.00481 2.08602 A18 2.10093 0.00009 -0.00395 0.00779 0.00334 2.10427 A19 2.11449 0.00150 0.00342 -0.00562 -0.00287 2.11162 A20 2.08090 -0.00642 -0.02290 0.03174 0.00719 2.08809 A21 2.08120 0.00511 0.02052 -0.01684 0.00202 2.08322 A22 2.09225 -0.01885 -0.00964 -0.03663 -0.04941 2.04284 A23 1.96031 0.01669 0.02363 0.00146 0.02195 1.98227 A24 2.23047 0.00213 -0.01399 0.03283 0.01565 2.24612 D1 -0.05807 0.00155 0.01841 0.00459 0.02278 -0.03529 D2 3.06470 0.00323 0.00483 0.02286 0.02724 3.09195 D3 2.20015 -0.00714 -0.01419 0.03808 0.02489 2.22504 D4 -0.96027 -0.00547 -0.02777 0.05635 0.02936 -0.93091 D5 -2.14991 -0.00251 0.01059 0.00240 0.01347 -2.13644 D6 0.97286 -0.00083 -0.00300 0.02067 0.01794 0.99080 D7 0.05201 0.00100 -0.01689 0.01651 -0.00051 0.05150 D8 -2.96554 -0.00112 -0.02984 -0.06937 -0.10021 -3.06575 D9 -2.08579 -0.00928 -0.01465 -0.05423 -0.06746 -2.15325 D10 1.17984 -0.01140 -0.02760 -0.14011 -0.16716 1.01268 D11 2.14214 0.00256 -0.00863 0.03298 0.02493 2.16707 D12 -0.87542 0.00044 -0.02158 -0.05290 -0.07477 -0.95019 D13 -2.70330 0.00018 0.00937 -0.00761 0.00118 -2.70212 D14 0.45550 0.00191 0.00999 0.12589 0.13497 0.59047 D15 -0.48305 0.00428 -0.00305 0.04698 0.04318 -0.43987 D16 2.67575 0.00601 -0.00242 0.18048 0.17697 2.85272 D17 1.60487 -0.00406 -0.01107 -0.01712 -0.02636 1.57851 D18 -1.51951 -0.00232 -0.01045 0.11638 0.10743 -1.41208 D19 0.03026 -0.00308 -0.00455 -0.02686 -0.03093 -0.00066 D20 3.11094 0.00061 -0.01516 0.02870 0.01368 3.12462 D21 -3.09112 -0.00494 0.01053 -0.04700 -0.03602 -3.12714 D22 -0.01044 -0.00125 -0.00008 0.00856 0.00859 -0.00185 D23 0.00874 0.00195 -0.01285 0.02911 0.01610 0.02484 D24 3.13703 0.00188 0.00087 0.02637 0.02698 -3.11918 D25 -3.07248 -0.00170 -0.00200 -0.02634 -0.02817 -3.10064 D26 0.05581 -0.00178 0.01172 -0.02908 -0.01728 0.03853 D27 -0.01425 0.00057 0.01424 -0.00774 0.00607 -0.00818 D28 3.04799 0.00037 0.00818 0.03848 0.04645 3.09445 D29 3.14055 0.00065 0.00054 -0.00507 -0.00474 3.13581 D30 -0.08039 0.00044 -0.00553 0.04115 0.03564 -0.04475 D31 -0.01876 -0.00200 0.00165 -0.01474 -0.01278 -0.03154 D32 2.99878 -0.00068 0.01275 0.07455 0.08701 3.08579 D33 -3.08010 -0.00186 0.00738 -0.06123 -0.05365 -3.13375 D34 -0.06257 -0.00054 0.01849 0.02805 0.04614 -0.01643 Item Value Threshold Converged? Maximum Force 0.018851 0.000450 NO RMS Force 0.005668 0.000300 NO Maximum Displacement 0.330838 0.001800 NO RMS Displacement 0.080085 0.001200 NO Predicted change in Energy=-4.878150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023431 -0.042746 -0.007513 2 6 0 0.004435 -0.016343 1.486812 3 6 0 1.148853 0.021778 2.218127 4 6 0 2.401002 0.036447 1.557144 5 6 0 2.522098 0.042468 0.164958 6 6 0 1.392541 0.024258 -0.621694 7 35 0 1.565725 0.122032 -2.453764 8 1 0 3.505654 0.098168 -0.284885 9 1 0 3.306889 0.045646 2.147918 10 1 0 1.114661 0.056248 3.300200 11 1 0 -0.970943 -0.015305 1.955855 12 7 0 -0.871774 -1.282136 -0.501784 13 8 0 -0.616384 -1.745433 -1.586352 14 8 0 -1.824296 -1.509233 0.215010 15 1 0 -0.546713 0.813757 -0.384601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494680 0.000000 3 C 2.494837 1.358664 0.000000 4 C 2.847326 2.398179 1.415976 0.000000 5 C 2.506061 2.844184 2.470168 1.397456 0.000000 6 C 1.502055 2.524735 2.850258 2.400932 1.376609 7 Br 2.896543 4.240862 4.691524 4.097853 2.789030 8 H 3.496093 3.925628 3.438810 2.148753 1.082979 9 H 3.928714 3.368546 2.159309 1.081541 2.132613 10 H 3.484473 2.127498 1.083162 2.166404 3.436686 11 H 2.200988 1.082296 2.136281 3.395829 3.925810 12 N 1.606793 2.514855 3.630571 4.085207 3.703714 13 O 2.408576 3.580434 4.551171 4.707577 4.014193 14 O 2.369430 2.681504 3.898216 4.695061 4.615347 15 H 1.095837 2.120146 3.205678 3.614361 3.211620 6 7 8 9 10 6 C 0.000000 7 Br 1.842833 0.000000 8 H 2.141062 2.909971 0.000000 9 H 3.366888 4.920668 2.441474 0.000000 10 H 3.931856 5.771992 4.309459 2.476637 0.000000 11 H 3.497339 5.089036 5.007366 4.282575 2.482363 12 N 2.616901 3.423933 4.595015 5.123003 4.493583 13 O 2.845725 3.000238 4.699349 5.704805 5.488257 14 O 3.660562 4.612551 5.589455 5.699372 4.539449 15 H 2.107186 3.036826 4.116272 4.674815 4.112389 11 12 13 14 15 11 H 0.000000 12 N 2.766711 0.000000 13 O 3.958066 1.206712 0.000000 14 O 2.447565 1.213534 2.181685 0.000000 15 H 2.518938 2.124186 2.828164 2.718094 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843128 0.330119 0.536599 2 6 0 -2.236863 -0.209664 0.522315 3 6 0 -2.518325 -1.456910 0.062832 4 6 0 -1.470051 -2.277621 -0.419396 5 6 0 -0.132148 -1.874016 -0.420815 6 6 0 0.208401 -0.626955 0.052384 7 35 0 1.984973 -0.142894 0.126640 8 1 0 0.632224 -2.561403 -0.761516 9 1 0 -1.706517 -3.260975 -0.802578 10 1 0 -3.532690 -1.836591 0.074889 11 1 0 -3.009228 0.441457 0.910719 12 7 0 -0.845756 1.754055 -0.207836 13 8 0 0.193814 2.117066 -0.701467 14 8 0 -1.869149 2.385380 -0.044246 15 1 0 -0.582171 0.611116 1.563147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971968 0.8468046 0.5399418 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.0894498590 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 2.16D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998202 0.004553 0.007380 0.059306 Ang= 6.87 deg. 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) = -3010.68504489 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.017211003 0.003558239 0.010835990 2 6 0.002469677 0.001143945 -0.002148920 3 6 -0.004508982 0.002327193 -0.002535595 4 6 -0.001787576 -0.001890521 -0.004255164 5 6 -0.000609476 0.002037001 0.004211269 6 6 -0.003259276 -0.005469994 0.001203915 7 35 -0.000349414 0.001490937 -0.002752274 8 1 -0.001174102 -0.000669218 -0.000730604 9 1 0.001756695 0.000108284 0.001500741 10 1 -0.000517971 -0.000607856 -0.000745616 11 1 0.000174779 -0.002125594 0.000153225 12 7 -0.018589490 0.004935580 -0.011608818 13 8 0.001751423 -0.001866367 0.011692731 14 8 0.011836200 -0.001735678 -0.003900504 15 1 -0.004403491 -0.001235952 -0.000920377 ------------------------------------------------------------------- Cartesian Forces: Max 0.018589490 RMS 0.005599748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011270179 RMS 0.002676756 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 1 2 3 DE= -4.06D-03 DEPred=-4.88D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1867D+00 Trust test= 8.32D-01 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00446 0.00794 0.01582 0.01874 Eigenvalues --- 0.01971 0.02131 0.02327 0.02568 0.02669 Eigenvalues --- 0.04564 0.05459 0.07060 0.15719 0.15995 Eigenvalues --- 0.16000 0.16079 0.18103 0.19244 0.20725 Eigenvalues --- 0.21929 0.22776 0.23787 0.24997 0.26561 Eigenvalues --- 0.29153 0.29985 0.33447 0.33888 0.34775 Eigenvalues --- 0.35889 0.35914 0.36656 0.41795 0.43279 Eigenvalues --- 0.55118 0.59819 1.12468 1.15234 RFO step: Lambda=-8.33660658D-03 EMin= 2.16219967D-03 Quartic linear search produced a step of -0.13897. Iteration 1 RMS(Cart)= 0.05311290 RMS(Int)= 0.03229201 Iteration 2 RMS(Cart)= 0.03358925 RMS(Int)= 0.01102621 Iteration 3 RMS(Cart)= 0.00226666 RMS(Int)= 0.01074635 Iteration 4 RMS(Cart)= 0.00005045 RMS(Int)= 0.01074628 Iteration 5 RMS(Cart)= 0.00000249 RMS(Int)= 0.01074628 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01074628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82453 -0.00547 0.00142 -0.03515 -0.03359 2.79094 R2 2.83847 -0.00485 0.00521 -0.06052 -0.05529 2.78318 R3 3.03640 0.00293 -0.00609 0.08585 0.07976 3.11616 R4 2.07083 0.00164 0.00026 -0.00093 -0.00067 2.07016 R5 2.56750 -0.00608 -0.00243 0.02598 0.02365 2.59116 R6 2.04524 -0.00009 0.00006 0.00181 0.00187 2.04711 R7 2.67581 0.00011 -0.00054 0.00745 0.00686 2.68267 R8 2.04688 -0.00075 -0.00001 -0.00060 -0.00061 2.04627 R9 2.64081 -0.00253 0.00104 -0.01746 -0.01654 2.62427 R10 2.04382 0.00229 0.00112 -0.01132 -0.01020 2.03362 R11 2.60141 -0.00097 -0.00421 0.05521 0.05090 2.65232 R12 2.04653 -0.00080 0.00004 -0.00121 -0.00117 2.04536 R13 3.48245 0.00278 0.00464 -0.04885 -0.04421 3.43824 R14 2.28036 -0.00942 -0.00105 0.01051 0.00946 2.28982 R15 2.29325 -0.01127 -0.00204 0.02017 0.01813 2.31138 A1 2.00379 0.00284 -0.00225 0.03561 0.03337 2.03716 A2 1.89029 -0.00116 -0.00941 0.06016 0.05106 1.94135 A3 1.90034 -0.00040 -0.00253 0.02018 0.01822 1.91856 A4 2.00034 -0.00121 0.00690 -0.04009 -0.03533 1.96501 A5 1.87409 0.00115 0.00155 0.00043 -0.00021 1.87387 A6 1.77947 -0.00170 0.00618 -0.09009 -0.08439 1.69508 A7 2.12695 -0.00026 0.00075 -0.00982 -0.00896 2.11799 A8 2.03169 0.00030 -0.00288 0.03450 0.03100 2.06269 A9 2.12446 -0.00002 0.00212 -0.02405 -0.02247 2.10199 A10 2.08735 -0.00010 0.00087 -0.01171 -0.01135 2.07599 A11 2.10833 -0.00051 -0.00092 0.00977 0.00785 2.11619 A12 2.08739 0.00063 -0.00016 0.00311 0.00201 2.08940 A13 2.14327 -0.00032 -0.00066 0.00793 0.00723 2.15051 A14 2.07806 -0.00014 0.00011 -0.00191 -0.00183 2.07622 A15 2.06185 0.00046 0.00055 -0.00605 -0.00553 2.05632 A16 2.09223 -0.00024 0.00084 -0.00832 -0.00782 2.08441 A17 2.08602 0.00131 -0.00067 0.00863 0.00767 2.09369 A18 2.10427 -0.00105 -0.00046 0.00153 0.00078 2.10504 A19 2.11162 -0.00188 0.00040 -0.01476 -0.01429 2.09733 A20 2.08809 -0.00006 -0.00100 0.02743 0.02640 2.11449 A21 2.08322 0.00191 -0.00028 -0.01161 -0.01193 2.07129 A22 2.04284 0.00207 0.00687 -0.01960 -0.06257 1.98027 A23 1.98227 0.00026 -0.00305 0.04115 -0.01178 1.97048 A24 2.24612 -0.00089 -0.00217 0.06231 0.00455 2.25067 D1 -0.03529 0.00105 -0.00317 0.00668 0.00330 -0.03199 D2 3.09195 0.00173 -0.00379 0.05588 0.05238 -3.13886 D3 2.22504 0.00068 -0.00346 0.03316 0.03044 2.25548 D4 -0.93091 0.00136 -0.00408 0.08236 0.07952 -0.85139 D5 -2.13644 -0.00204 -0.00187 -0.03250 -0.03429 -2.17073 D6 0.99080 -0.00136 -0.00249 0.01670 0.01479 1.00558 D7 0.05150 -0.00098 0.00007 0.01412 0.01429 0.06579 D8 -3.06575 0.00014 0.01393 -0.03630 -0.02287 -3.08862 D9 -2.15325 -0.00080 0.00937 -0.06762 -0.05738 -2.21063 D10 1.01268 0.00032 0.02323 -0.11804 -0.09454 0.91814 D11 2.16707 0.00119 -0.00346 0.06320 0.06051 2.22758 D12 -0.95019 0.00230 0.01039 0.01279 0.02335 -0.92684 D13 -2.70212 0.00378 -0.00016 0.32208 0.31395 -2.38817 D14 0.59047 -0.00514 -0.01876 -0.20899 -0.22064 0.36983 D15 -0.43987 0.00567 -0.00600 0.39052 0.37581 -0.06405 D16 2.85272 -0.00325 -0.02459 -0.14055 -0.15877 2.69395 D17 1.57851 0.00546 0.00366 0.31786 0.31558 1.89409 D18 -1.41208 -0.00346 -0.01493 -0.21321 -0.21901 -1.63109 D19 -0.00066 -0.00085 0.00430 -0.03681 -0.03229 -0.03295 D20 3.12462 0.00022 -0.00190 0.04703 0.04507 -3.11350 D21 -3.12714 -0.00157 0.00501 -0.08909 -0.08290 3.07315 D22 -0.00185 -0.00050 -0.00119 -0.00525 -0.00555 -0.00740 D23 0.02484 0.00040 -0.00224 0.04739 0.04519 0.07002 D24 -3.11918 0.00039 -0.00375 0.03330 0.02933 -3.08985 D25 -3.10064 -0.00064 0.00391 -0.03550 -0.03101 -3.13166 D26 0.03853 -0.00066 0.00240 -0.04959 -0.04687 -0.00834 D27 -0.00818 -0.00030 -0.00084 -0.02654 -0.02766 -0.03584 D28 3.09445 0.00015 -0.00646 0.02741 0.02088 3.11533 D29 3.13581 -0.00028 0.00066 -0.01258 -0.01198 3.12383 D30 -0.04475 0.00017 -0.00495 0.04137 0.03657 -0.00818 D31 -0.03154 0.00070 0.00178 -0.00413 -0.00220 -0.03374 D32 3.08579 -0.00044 -0.01209 0.04669 0.03458 3.12036 D33 -3.13375 0.00019 0.00746 -0.05880 -0.05122 3.09821 D34 -0.01643 -0.00096 -0.00641 -0.00799 -0.01444 -0.03087 Item Value Threshold Converged? Maximum Force 0.011270 0.000450 NO RMS Force 0.002677 0.000300 NO Maximum Displacement 0.377111 0.001800 NO RMS Displacement 0.070613 0.001200 NO Predicted change in Energy=-6.749314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017244 0.010863 0.011345 2 6 0 -0.010584 0.030658 1.487853 3 6 0 1.146675 0.052791 2.222969 4 6 0 2.392794 0.015684 1.543928 5 6 0 2.505982 0.038883 0.160040 6 6 0 1.343819 0.058175 -0.626691 7 35 0 1.515855 0.122294 -2.436843 8 1 0 3.484550 0.032972 -0.302424 9 1 0 3.300224 -0.015655 2.121572 10 1 0 1.124792 0.041282 3.305525 11 1 0 -0.973931 -0.005871 1.981949 12 7 0 -0.930890 -1.198051 -0.587630 13 8 0 -0.416826 -1.807014 -1.500407 14 8 0 -1.778558 -1.576948 0.208574 15 1 0 -0.565967 0.849546 -0.384326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476903 0.000000 3 C 2.483678 1.371181 0.000000 4 C 2.827024 2.404079 1.419607 0.000000 5 C 2.493333 2.845393 2.470544 1.388703 0.000000 6 C 1.472796 2.511267 2.856477 2.411170 1.403545 7 Br 2.872608 4.212084 4.674931 4.077612 2.780487 8 H 3.481543 3.926965 3.441462 2.145051 1.082360 9 H 3.902783 3.371231 2.157021 1.076144 2.116932 10 H 3.475515 2.143157 1.082838 2.170647 3.435370 11 H 2.205899 1.083283 2.135065 3.395168 3.928250 12 N 1.649000 2.581534 3.712189 4.130806 3.728418 13 O 2.403849 3.531539 4.446002 4.525943 3.835000 14 O 2.405193 2.710477 3.907791 4.660453 4.579361 15 H 1.095481 2.117565 3.219620 3.628740 3.223411 6 7 8 9 10 6 C 0.000000 7 Br 1.819439 0.000000 8 H 2.165297 2.905079 0.000000 9 H 3.374303 4.897157 2.431480 0.000000 10 H 3.938347 5.756238 4.311127 2.477396 0.000000 11 H 3.490139 5.073577 5.009782 4.276446 2.481676 12 N 2.598833 3.339081 4.592697 5.161410 4.573666 13 O 2.709646 2.886935 4.476767 5.490369 5.374919 14 O 3.622228 4.553989 5.527501 5.647232 4.543040 15 H 2.081415 3.012590 4.132818 4.687806 4.138473 11 12 13 14 15 11 H 0.000000 12 N 2.832998 0.000000 13 O 3.959960 1.211718 0.000000 14 O 2.502112 1.223129 2.197240 0.000000 15 H 2.549006 2.089773 2.885340 2.776649 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835685 0.328029 0.585760 2 6 0 -2.234229 -0.146300 0.567532 3 6 0 -2.561352 -1.384264 0.077051 4 6 0 -1.533963 -2.204495 -0.458653 5 6 0 -0.191119 -1.851042 -0.440346 6 6 0 0.187764 -0.608624 0.091429 7 35 0 1.955543 -0.180450 0.135910 8 1 0 0.551550 -2.528100 -0.842265 9 1 0 -1.797074 -3.155811 -0.887437 10 1 0 -3.590122 -1.720192 0.040715 11 1 0 -3.006691 0.524565 0.923544 12 7 0 -0.704108 1.825465 -0.092158 13 8 0 0.249706 1.938465 -0.830894 14 8 0 -1.763393 2.436854 -0.105012 15 1 0 -0.551920 0.614656 1.604289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3204136 0.8571227 0.5546394 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 772.1942517800 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.82D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999865 0.003773 0.000584 0.015960 Ang= 1.88 deg. 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) = -3010.67308503 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008114301 0.017137155 -0.006584230 2 6 0.009358629 -0.005065738 0.010602803 3 6 -0.010509934 -0.002283199 -0.012717551 4 6 -0.004456355 0.002693073 -0.000881386 5 6 -0.016629120 0.000142759 -0.007022021 6 6 0.024092031 -0.005691538 0.017949146 7 35 0.001019970 0.004792810 -0.013395287 8 1 -0.001369273 0.000872379 -0.001304832 9 1 0.004711256 -0.001108585 0.003981892 10 1 -0.001330369 0.001532077 -0.000928828 11 1 -0.000497111 0.000174135 -0.002447966 12 7 0.031065576 -0.048382788 0.039713936 13 8 -0.027765674 0.010487806 -0.000749520 14 8 0.001905592 0.018795646 -0.029141406 15 1 -0.001480918 0.005904008 0.002925250 ------------------------------------------------------------------- Cartesian Forces: Max 0.048382788 RMS 0.014506233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026112687 RMS 0.008228760 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 1 2 4 3 DE= 1.20D-02 DEPred=-6.75D-03 R=-1.77D+00 Trust test=-1.77D+00 RLast= 7.41D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00721 0.01343 0.01665 0.01968 Eigenvalues --- 0.02129 0.02274 0.02560 0.02630 0.04060 Eigenvalues --- 0.05162 0.07119 0.07809 0.15717 0.15975 Eigenvalues --- 0.15998 0.16043 0.18415 0.19310 0.20663 Eigenvalues --- 0.21944 0.22695 0.24058 0.25265 0.26614 Eigenvalues --- 0.28861 0.29886 0.33425 0.33715 0.35607 Eigenvalues --- 0.35889 0.35914 0.36774 0.41704 0.43273 Eigenvalues --- 0.55410 0.59109 1.10258 1.12518 RFO step: Lambda=-2.92710389D-03 EMin= 2.29289038D-03 Quartic linear search produced a step of -0.79297. Iteration 1 RMS(Cart)= 0.05746159 RMS(Int)= 0.01904314 Iteration 2 RMS(Cart)= 0.01906605 RMS(Int)= 0.00265715 Iteration 3 RMS(Cart)= 0.00076438 RMS(Int)= 0.00253752 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00253752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79094 -0.00393 0.02664 -0.02471 0.00181 2.79275 R2 2.78318 0.00835 0.04384 -0.02079 0.02333 2.80651 R3 3.11616 0.00744 -0.06325 0.02280 -0.04044 3.07572 R4 2.07016 0.00425 0.00053 0.00804 0.00857 2.07873 R5 2.59116 -0.01718 -0.01876 -0.01528 -0.03440 2.55676 R6 2.04711 -0.00068 -0.00148 -0.00115 -0.00263 2.04448 R7 2.68267 -0.00153 -0.00544 0.00058 -0.00509 2.67758 R8 2.04627 -0.00092 0.00049 -0.00298 -0.00249 2.04377 R9 2.62427 0.00148 0.01312 -0.00609 0.00710 2.63136 R10 2.03362 0.00614 0.00809 0.01054 0.01862 2.05224 R11 2.65232 -0.01779 -0.04036 -0.00378 -0.04380 2.60852 R12 2.04536 -0.00069 0.00093 -0.00308 -0.00215 2.04321 R13 3.43824 0.01359 0.03506 0.02701 0.06206 3.50030 R14 2.28982 -0.01649 -0.00750 -0.01221 -0.01971 2.27010 R15 2.31138 -0.02611 -0.01438 -0.01451 -0.02889 2.28249 A1 2.03716 0.00169 -0.02646 0.02142 -0.00466 2.03250 A2 1.94135 -0.01379 -0.04049 -0.01388 -0.05525 1.88610 A3 1.91856 -0.00074 -0.01445 0.00173 -0.01273 1.90583 A4 1.96501 0.01102 0.02801 -0.00776 0.02112 1.98613 A5 1.87387 -0.00149 0.00017 0.02486 0.02618 1.90006 A6 1.69508 0.00389 0.06691 -0.03403 0.03276 1.72784 A7 2.11799 -0.00110 0.00711 -0.00756 -0.00045 2.11753 A8 2.06269 -0.00194 -0.02458 0.00399 -0.02014 2.04254 A9 2.10199 0.00307 0.01782 0.00207 0.02023 2.12222 A10 2.07599 0.00231 0.00900 -0.00111 0.00810 2.08409 A11 2.11619 -0.00252 -0.00623 -0.00597 -0.01138 2.10481 A12 2.08940 0.00031 -0.00160 0.00506 0.00426 2.09366 A13 2.15051 -0.00100 -0.00573 -0.00074 -0.00639 2.14412 A14 2.07622 -0.00034 0.00145 -0.00274 -0.00130 2.07492 A15 2.05632 0.00134 0.00439 0.00322 0.00760 2.06392 A16 2.08441 0.00180 0.00620 0.00016 0.00717 2.09158 A17 2.09369 0.00092 -0.00608 0.01056 0.00424 2.09793 A18 2.10504 -0.00272 -0.00062 -0.01077 -0.01159 2.09345 A19 2.09733 -0.00360 0.01133 -0.01265 -0.00254 2.09479 A20 2.11449 0.00149 -0.02093 0.00054 -0.02278 2.09171 A21 2.07129 0.00214 0.00946 0.01316 0.01986 2.09115 A22 1.98027 0.02604 0.04961 0.01116 0.07281 2.05309 A23 1.97048 0.00303 0.00934 0.00290 0.02429 1.99477 A24 2.25067 -0.01304 -0.00360 -0.02386 -0.01542 2.23525 D1 -0.03199 0.00003 -0.00261 0.00878 0.00606 -0.02593 D2 -3.13886 -0.00109 -0.04153 0.05818 0.01614 -3.12272 D3 2.25548 0.00397 -0.02414 0.00384 -0.02085 2.23463 D4 -0.85139 0.00285 -0.06306 0.05324 -0.01078 -0.86217 D5 -2.17073 0.00139 0.02719 -0.04227 -0.01515 -2.18588 D6 1.00558 0.00027 -0.01172 0.00713 -0.00507 1.00052 D7 0.06579 -0.00140 -0.01133 -0.01422 -0.02563 0.04016 D8 -3.08862 0.00137 0.01813 0.08314 0.10025 -2.98837 D9 -2.21063 0.00624 0.04550 -0.00663 0.03902 -2.17161 D10 0.91814 0.00901 0.07497 0.09074 0.16491 1.08305 D11 2.22758 -0.00240 -0.04798 0.02367 -0.02450 2.20308 D12 -0.92684 0.00037 -0.01852 0.12104 0.10139 -0.82545 D13 -2.38817 -0.01564 -0.24895 0.14314 -0.10580 -2.49397 D14 0.36983 0.01638 0.17496 0.11549 0.29056 0.66039 D15 -0.06405 -0.01596 -0.29801 0.15349 -0.14368 -0.20774 D16 2.69395 0.01606 0.12590 0.12584 0.25268 2.94663 D17 1.89409 -0.01234 -0.25025 0.16208 -0.08917 1.80492 D18 -1.63109 0.01969 0.17367 0.13442 0.30719 -1.32390 D19 -0.03295 0.00105 0.02560 -0.01428 0.01131 -0.02164 D20 -3.11350 -0.00084 -0.03574 0.02393 -0.01161 -3.12511 D21 3.07315 0.00210 0.06574 -0.06475 -0.00004 3.07310 D22 -0.00740 0.00021 0.00440 -0.02653 -0.02297 -0.03037 D23 0.07002 -0.00082 -0.03583 0.02552 -0.01041 0.05961 D24 -3.08985 -0.00058 -0.02326 0.00792 -0.01551 -3.10536 D25 -3.13166 0.00093 0.02459 -0.01249 0.01180 -3.11985 D26 -0.00834 0.00118 0.03717 -0.03009 0.00671 -0.00164 D27 -0.03584 -0.00033 0.02193 -0.03094 -0.00916 -0.04500 D28 3.11533 -0.00028 -0.01656 -0.02430 -0.04150 3.07383 D29 3.12383 -0.00055 0.00950 -0.01347 -0.00400 3.11983 D30 -0.00818 -0.00051 -0.02899 -0.00683 -0.03634 -0.04453 D31 -0.03374 0.00173 0.00174 0.02556 0.02742 -0.00632 D32 3.12036 -0.00098 -0.02742 -0.06933 -0.09812 3.02224 D33 3.09821 0.00170 0.04061 0.01899 0.05976 -3.12521 D34 -0.03087 -0.00100 0.01145 -0.07590 -0.06577 -0.09665 Item Value Threshold Converged? Maximum Force 0.026113 0.000450 NO RMS Force 0.008229 0.000300 NO Maximum Displacement 0.264169 0.001800 NO RMS Displacement 0.067306 0.001200 NO Predicted change in Energy=-2.621240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042251 -0.022532 0.003701 2 6 0 0.008246 0.007027 1.480872 3 6 0 1.147363 0.039737 2.210183 4 6 0 2.399161 0.019128 1.546687 5 6 0 2.519111 0.035798 0.159505 6 6 0 1.385613 0.020137 -0.628124 7 35 0 1.535439 0.233397 -2.461977 8 1 0 3.496046 0.082206 -0.301451 9 1 0 3.307932 0.011238 2.141219 10 1 0 1.109033 0.045805 3.291005 11 1 0 -0.964774 -0.041815 1.951336 12 7 0 -0.880058 -1.266364 -0.497605 13 8 0 -0.506649 -1.885745 -1.456782 14 8 0 -1.881601 -1.437156 0.155560 15 1 0 -0.561934 0.808747 -0.388698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477859 0.000000 3 C 2.468546 1.352979 0.000000 4 C 2.817369 2.391851 1.416916 0.000000 5 C 2.482441 2.837477 2.467182 1.392458 0.000000 6 C 1.485142 2.518963 2.848356 2.399392 1.380370 7 Br 2.893903 4.234338 4.692247 4.106252 2.806924 8 H 3.468831 3.917534 3.438956 2.150057 1.081220 9 H 3.903178 3.365115 2.161857 1.085999 2.133080 10 H 3.456742 2.118919 1.081518 2.169744 3.434343 11 H 2.192659 1.081891 2.129501 3.388733 3.918435 12 N 1.627599 2.514951 3.626080 4.072456 3.698887 13 O 2.430198 3.532352 4.459806 4.592722 3.931912 14 O 2.392787 2.722800 3.946811 4.730848 4.640676 15 H 1.100019 2.112618 3.204256 3.624541 3.223479 6 7 8 9 10 6 C 0.000000 7 Br 1.852281 0.000000 8 H 2.136467 2.921422 0.000000 9 H 3.371149 4.937660 2.450930 0.000000 10 H 3.928960 5.771812 4.313339 2.481604 0.000000 11 H 3.490239 5.079777 4.998934 4.277252 2.470439 12 N 2.608714 3.455816 4.583383 5.112232 4.475694 13 O 2.810644 3.109872 4.607514 5.576305 5.374272 14 O 3.662315 4.617186 5.606818 5.742120 4.579747 15 H 2.114751 3.004744 4.123430 4.691734 4.112716 11 12 13 14 15 11 H 0.000000 12 N 2.739344 0.000000 13 O 3.901951 1.201286 0.000000 14 O 2.452011 1.207842 2.165958 0.000000 15 H 2.522200 2.102177 2.898990 2.661168 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841742 0.281645 0.534411 2 6 0 -2.206736 -0.284127 0.561969 3 6 0 -2.461175 -1.530154 0.100202 4 6 0 -1.403595 -2.299611 -0.444878 5 6 0 -0.082926 -1.858889 -0.467998 6 6 0 0.229860 -0.601259 0.007346 7 35 0 2.003236 -0.086762 0.153547 8 1 0 0.700192 -2.506447 -0.837366 9 1 0 -1.623691 -3.285279 -0.844141 10 1 0 -3.467256 -1.926820 0.112007 11 1 0 -2.997568 0.357392 0.927381 12 7 0 -0.912529 1.735348 -0.194161 13 8 0 0.004369 2.047726 -0.904658 14 8 0 -1.901055 2.376603 0.071340 15 1 0 -0.565846 0.610122 1.547340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869203 0.8358860 0.5420119 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 765.5230306330 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.92D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999873 0.001078 -0.003846 -0.015415 Ang= 1.82 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999496 -0.003322 -0.004663 -0.031213 Ang= -3.64 deg. 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) = -3010.68712427 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000618255 0.004144433 -0.002166862 2 6 0.000109312 -0.003639720 0.000327812 3 6 0.000807453 -0.000551832 0.000173775 4 6 0.000639421 0.001233248 0.002343978 5 6 -0.002917670 -0.001758937 -0.004017440 6 6 0.003430812 0.004621392 0.001999003 7 35 -0.001325099 -0.002213531 0.001326725 8 1 0.000584115 -0.000316583 -0.000022155 9 1 -0.000625202 -0.000336478 -0.000300219 10 1 0.000373588 0.000641022 0.000364837 11 1 -0.000937018 -0.000041703 -0.000554156 12 7 -0.008651744 -0.011396796 -0.000245824 13 8 0.003746163 0.004110252 0.001110530 14 8 0.005147404 0.005992117 -0.000667203 15 1 0.000236718 -0.000486886 0.000327200 ------------------------------------------------------------------- Cartesian Forces: Max 0.011396796 RMS 0.003056621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008259880 RMS 0.001625021 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 3 5 DE= -2.08D-03 DEPred=-2.62D-03 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 7.1352D-01 1.4893D+00 Trust test= 7.93D-01 RLast= 4.96D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00736 0.01583 0.01852 0.01971 Eigenvalues --- 0.02111 0.02284 0.02527 0.02630 0.04156 Eigenvalues --- 0.05119 0.07060 0.07511 0.15751 0.15995 Eigenvalues --- 0.16000 0.16015 0.18424 0.18927 0.20609 Eigenvalues --- 0.21941 0.22598 0.23966 0.25118 0.28550 Eigenvalues --- 0.28983 0.29928 0.33458 0.33854 0.35883 Eigenvalues --- 0.35920 0.35929 0.36854 0.41931 0.43318 Eigenvalues --- 0.55721 0.58997 1.06610 1.12635 RFO step: Lambda=-1.39756567D-03 EMin= 2.11680989D-03 Quartic linear search produced a step of -0.09395. Iteration 1 RMS(Cart)= 0.05076859 RMS(Int)= 0.00299941 Iteration 2 RMS(Cart)= 0.00313256 RMS(Int)= 0.00012211 Iteration 3 RMS(Cart)= 0.00001016 RMS(Int)= 0.00012181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79275 0.00016 0.00299 -0.00917 -0.00621 2.78654 R2 2.80651 -0.00093 0.00300 -0.00878 -0.00572 2.80080 R3 3.07572 0.00079 -0.00369 0.01649 0.01280 3.08852 R4 2.07873 -0.00061 -0.00074 -0.00004 -0.00078 2.07796 R5 2.55676 0.00140 0.00101 0.00171 0.00263 2.55939 R6 2.04448 0.00060 0.00007 0.00201 0.00208 2.04656 R7 2.67758 0.00018 -0.00017 0.00135 0.00113 2.67872 R8 2.04377 0.00035 0.00029 0.00029 0.00058 2.04435 R9 2.63136 0.00213 0.00089 0.00076 0.00167 2.63304 R10 2.05224 -0.00068 -0.00079 -0.00081 -0.00160 2.05064 R11 2.60852 -0.00315 -0.00067 0.00017 -0.00042 2.60810 R12 2.04321 0.00052 0.00031 0.00066 0.00097 2.04418 R13 3.50030 -0.00168 -0.00168 -0.00600 -0.00767 3.49263 R14 2.27010 -0.00184 0.00096 -0.00238 -0.00142 2.26868 R15 2.28249 -0.00548 0.00101 -0.00531 -0.00430 2.27819 A1 2.03250 0.00028 -0.00270 0.00622 0.00347 2.03597 A2 1.88610 -0.00086 0.00039 -0.01749 -0.01708 1.86902 A3 1.90583 0.00067 -0.00052 0.01060 0.01004 1.91587 A4 1.98613 -0.00029 0.00133 -0.00002 0.00128 1.98741 A5 1.90006 0.00000 -0.00244 0.01093 0.00851 1.90857 A6 1.72784 0.00024 0.00485 -0.01220 -0.00731 1.72053 A7 2.11753 -0.00058 0.00088 -0.00235 -0.00157 2.11596 A8 2.04254 -0.00062 -0.00102 -0.00130 -0.00222 2.04032 A9 2.12222 0.00121 0.00021 0.00391 0.00422 2.12643 A10 2.08409 -0.00038 0.00031 -0.00099 -0.00082 2.08327 A11 2.10481 0.00059 0.00033 0.00170 0.00213 2.10694 A12 2.09366 -0.00022 -0.00059 -0.00123 -0.00172 2.09194 A13 2.14412 -0.00010 -0.00008 0.00044 0.00021 2.14433 A14 2.07492 -0.00003 0.00029 -0.00080 -0.00059 2.07434 A15 2.06392 0.00014 -0.00019 0.00087 0.00059 2.06451 A16 2.09158 -0.00031 0.00006 -0.00234 -0.00219 2.08939 A17 2.09793 -0.00007 -0.00112 0.00235 0.00118 2.09911 A18 2.09345 0.00038 0.00102 0.00019 0.00115 2.09460 A19 2.09479 0.00111 0.00158 -0.00013 0.00111 2.09590 A20 2.09171 -0.00261 -0.00034 -0.00016 -0.00104 2.09067 A21 2.09115 0.00167 -0.00075 0.00568 0.00440 2.09556 A22 2.05309 -0.00392 -0.00096 -0.00698 -0.00770 2.04539 A23 1.99477 -0.00436 -0.00117 -0.02023 -0.02116 1.97361 A24 2.23525 0.00826 0.00102 0.02764 0.02891 2.26416 D1 -0.02593 0.00088 -0.00088 0.03592 0.03507 0.00914 D2 -3.12272 0.00043 -0.00644 0.02914 0.02273 -3.09999 D3 2.23463 -0.00007 -0.00090 0.02509 0.02424 2.25887 D4 -0.86217 -0.00053 -0.00646 0.01832 0.01190 -0.85027 D5 -2.18588 0.00011 0.00465 0.00772 0.01233 -2.17355 D6 1.00052 -0.00035 -0.00091 0.00094 -0.00001 1.00050 D7 0.04016 -0.00028 0.00107 -0.01060 -0.00954 0.03062 D8 -2.98837 -0.00214 -0.00727 -0.06579 -0.07300 -3.06137 D9 -2.17161 0.00098 0.00173 0.00901 0.01074 -2.16087 D10 1.08305 -0.00088 -0.00661 -0.04619 -0.05272 1.03033 D11 2.20308 0.00084 -0.00338 0.01735 0.01391 2.21699 D12 -0.82545 -0.00103 -0.01172 -0.03784 -0.04954 -0.87499 D13 -2.49397 0.00037 -0.01956 0.18359 0.16403 -2.32995 D14 0.66039 0.00148 -0.00657 0.15064 0.14407 0.80446 D15 -0.20774 -0.00023 -0.02181 0.17688 0.15513 -0.05261 D16 2.94663 0.00088 -0.00882 0.14394 0.13517 3.08180 D17 1.80492 -0.00020 -0.02127 0.18267 0.16135 1.96627 D18 -1.32390 0.00091 -0.00829 0.14973 0.14139 -1.18251 D19 -0.02164 -0.00063 0.00197 -0.03039 -0.02842 -0.05006 D20 -3.12511 -0.00064 -0.00314 -0.01439 -0.01752 3.14055 D21 3.07310 -0.00021 0.00779 -0.02344 -0.01565 3.05746 D22 -0.03037 -0.00021 0.00268 -0.00745 -0.00475 -0.03512 D23 0.05961 -0.00023 -0.00327 -0.00133 -0.00461 0.05500 D24 -3.10536 0.00045 -0.00130 0.02449 0.02317 -3.08219 D25 -3.11985 -0.00021 0.00180 -0.01715 -0.01533 -3.13518 D26 -0.00164 0.00047 0.00377 0.00866 0.01245 0.01081 D27 -0.04500 0.00079 0.00346 0.02660 0.03007 -0.01492 D28 3.07383 0.00086 0.00194 0.03660 0.03855 3.11238 D29 3.11983 0.00012 0.00150 0.00096 0.00246 3.12229 D30 -0.04453 0.00019 -0.00002 0.01096 0.01094 -0.03359 D31 -0.00632 -0.00050 -0.00237 -0.01893 -0.02135 -0.02767 D32 3.02224 0.00108 0.00597 0.03586 0.04194 3.06418 D33 -3.12521 -0.00057 -0.00080 -0.02893 -0.02980 3.12817 D34 -0.09665 0.00102 0.00754 0.02586 0.03348 -0.06317 Item Value Threshold Converged? Maximum Force 0.008260 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.210915 0.001800 NO RMS Displacement 0.050809 0.001200 NO Predicted change in Energy=-8.471949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041414 -0.005631 0.008856 2 6 0 0.010461 -0.018531 1.483048 3 6 0 1.152176 0.030660 2.209954 4 6 0 2.402164 0.033959 1.541470 5 6 0 2.516922 0.052836 0.152989 6 6 0 1.378713 0.051386 -0.627579 7 35 0 1.515622 0.199931 -2.464725 8 1 0 3.492628 0.081918 -0.313165 9 1 0 3.312084 0.017090 2.132504 10 1 0 1.119673 0.021697 3.291253 11 1 0 -0.962286 -0.100250 1.952047 12 7 0 -0.881362 -1.254194 -0.501780 13 8 0 -0.426248 -1.956738 -1.362354 14 8 0 -1.939295 -1.325544 0.071873 15 1 0 -0.577489 0.821019 -0.368959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474573 0.000000 3 C 2.465753 1.354373 0.000000 4 C 2.814892 2.392992 1.417516 0.000000 5 C 2.480390 2.838397 2.468629 1.393344 0.000000 6 C 1.482117 2.516297 2.846637 2.398443 1.380148 7 Br 2.886893 4.230620 4.691840 4.106471 2.806539 8 H 3.467310 3.919433 3.441870 2.151995 1.081733 9 H 3.899703 3.365082 2.161339 1.085154 2.133552 10 H 3.455072 2.121692 1.081825 2.169487 3.435401 11 H 2.189145 1.082994 2.134152 3.392066 3.919813 12 N 1.634373 2.502350 3.624862 4.076243 3.699377 13 O 2.430173 3.470400 4.382072 4.516081 3.872583 14 O 2.381040 2.738841 3.995982 4.780819 4.665231 15 H 1.099607 2.116709 3.204247 3.625953 3.230777 6 7 8 9 10 6 C 0.000000 7 Br 1.848219 0.000000 8 H 2.137387 2.924327 0.000000 9 H 3.370038 4.939152 2.453181 0.000000 10 H 3.927497 5.772333 4.315829 2.479796 0.000000 11 H 3.486795 5.073264 5.001063 4.279787 2.478487 12 N 2.613103 3.422451 4.577397 5.112789 4.474275 13 O 2.798274 3.104400 4.540320 5.484994 5.287734 14 O 3.659829 4.549490 5.624499 5.798780 4.640771 15 H 2.118005 3.026400 4.137056 4.693868 4.112959 11 12 13 14 15 11 H 0.000000 12 N 2.712822 0.000000 13 O 3.836553 1.200535 0.000000 14 O 2.447641 1.205566 2.178239 0.000000 15 H 2.526633 2.101545 2.953920 2.580036 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841873 0.287776 0.542202 2 6 0 -2.219802 -0.236883 0.521964 3 6 0 -2.487850 -1.489877 0.083234 4 6 0 -1.432457 -2.290067 -0.421930 5 6 0 -0.103825 -1.870496 -0.432210 6 6 0 0.222017 -0.618780 0.049288 7 35 0 1.992561 -0.099112 0.154325 8 1 0 0.672268 -2.526382 -0.803209 9 1 0 -1.665001 -3.271290 -0.822784 10 1 0 -3.501887 -1.866662 0.072903 11 1 0 -3.005078 0.435903 0.843795 12 7 0 -0.870492 1.741387 -0.204372 13 8 0 -0.015982 1.956240 -1.019808 14 8 0 -1.780898 2.442310 0.160671 15 1 0 -0.588720 0.629193 1.556344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2843956 0.8430417 0.5477237 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.0164633107 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.90D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999957 0.004766 -0.000793 0.007894 Ang= 1.06 deg. 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) = -3010.68811770 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001134701 0.003656722 -0.003562031 2 6 0.000472177 -0.001185242 0.001915837 3 6 0.000892079 -0.000802688 -0.000245012 4 6 -0.000531393 0.000070657 0.001816570 5 6 -0.002734764 -0.000133264 -0.003437855 6 6 0.003993485 0.000159901 0.002942209 7 35 -0.001053440 -0.000229945 -0.000272875 8 1 0.000250228 0.000296985 0.000225881 9 1 -0.000161087 0.000095167 -0.000024521 10 1 0.000168153 0.000315957 0.000138203 11 1 -0.000218728 0.000484040 -0.000421388 12 7 -0.002551287 -0.005744377 0.002105540 13 8 -0.001195575 0.001701238 0.001515280 14 8 0.003162041 0.001440913 -0.003563857 15 1 0.000642811 -0.000126065 0.000868019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005744377 RMS 0.001887257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004556039 RMS 0.000943548 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 5 6 DE= -9.93D-04 DEPred=-8.47D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 1.2000D+00 1.2036D+00 Trust test= 1.17D+00 RLast= 4.01D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00757 0.01567 0.01891 0.01984 Eigenvalues --- 0.02279 0.02335 0.02603 0.02643 0.04142 Eigenvalues --- 0.05161 0.07155 0.07371 0.15674 0.15977 Eigenvalues --- 0.15999 0.16024 0.18473 0.18916 0.20348 Eigenvalues --- 0.21934 0.22627 0.23357 0.24015 0.28523 Eigenvalues --- 0.29364 0.32869 0.33437 0.34233 0.35888 Eigenvalues --- 0.35919 0.35925 0.36824 0.41589 0.43361 Eigenvalues --- 0.54699 0.59164 1.04651 1.12594 RFO step: Lambda=-8.49473652D-04 EMin= 1.37964421D-03 Quartic linear search produced a step of 0.51632. Iteration 1 RMS(Cart)= 0.06647085 RMS(Int)= 0.01879138 Iteration 2 RMS(Cart)= 0.02166157 RMS(Int)= 0.00063933 Iteration 3 RMS(Cart)= 0.00065714 RMS(Int)= 0.00009581 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00009581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78654 0.00154 -0.00321 0.00745 0.00425 2.79079 R2 2.80080 -0.00012 -0.00295 0.00054 -0.00235 2.79844 R3 3.08852 0.00230 0.00661 0.00799 0.01460 3.10312 R4 2.07796 -0.00075 -0.00040 -0.00336 -0.00376 2.07420 R5 2.55939 0.00039 0.00136 0.00110 0.00241 2.56180 R6 2.04656 -0.00002 0.00108 0.00007 0.00114 2.04770 R7 2.67872 -0.00063 0.00059 -0.00209 -0.00156 2.67715 R8 2.04435 0.00013 0.00030 0.00050 0.00080 2.04516 R9 2.63304 0.00164 0.00086 0.00429 0.00514 2.63818 R10 2.05064 -0.00015 -0.00082 -0.00080 -0.00163 2.04902 R11 2.60810 -0.00299 -0.00022 -0.00660 -0.00677 2.60133 R12 2.04418 0.00014 0.00050 0.00048 0.00098 2.04516 R13 3.49263 0.00017 -0.00396 0.00027 -0.00369 3.48894 R14 2.26868 -0.00253 -0.00073 -0.00287 -0.00360 2.26508 R15 2.27819 -0.00456 -0.00222 -0.00524 -0.00746 2.27073 A1 2.03597 -0.00033 0.00179 -0.00427 -0.00253 2.03344 A2 1.86902 -0.00026 -0.00882 -0.00568 -0.01449 1.85453 A3 1.91587 0.00022 0.00518 0.00153 0.00662 1.92249 A4 1.98741 0.00015 0.00066 0.00077 0.00128 1.98869 A5 1.90857 -0.00011 0.00439 0.00044 0.00479 1.91335 A6 1.72053 0.00047 -0.00377 0.00949 0.00577 1.72630 A7 2.11596 -0.00035 -0.00081 0.00066 -0.00021 2.11575 A8 2.04032 -0.00030 -0.00115 -0.00398 -0.00516 2.03516 A9 2.12643 0.00066 0.00218 0.00354 0.00569 2.13213 A10 2.08327 -0.00020 -0.00042 -0.00015 -0.00068 2.08259 A11 2.10694 0.00029 0.00110 0.00209 0.00320 2.11014 A12 2.09194 -0.00007 -0.00089 -0.00121 -0.00208 2.08986 A13 2.14433 0.00012 0.00011 0.00041 0.00043 2.14475 A14 2.07434 -0.00013 -0.00030 -0.00057 -0.00091 2.07342 A15 2.06451 0.00001 0.00031 0.00020 0.00047 2.06499 A16 2.08939 -0.00001 -0.00113 -0.00071 -0.00178 2.08761 A17 2.09911 -0.00031 0.00061 -0.00267 -0.00210 2.09701 A18 2.09460 0.00032 0.00059 0.00335 0.00390 2.09849 A19 2.09590 0.00079 0.00057 0.00458 0.00492 2.10082 A20 2.09067 -0.00227 -0.00054 -0.01149 -0.01246 2.07821 A21 2.09556 0.00149 0.00227 0.00639 0.00824 2.10379 A22 2.04539 0.00010 -0.00398 0.00152 -0.00250 2.04289 A23 1.97361 -0.00002 -0.01092 -0.00181 -0.01277 1.96084 A24 2.26416 -0.00006 0.01493 0.00033 0.01521 2.27937 D1 0.00914 0.00006 0.01811 -0.00534 0.01279 0.02193 D2 -3.09999 -0.00015 0.01174 -0.01309 -0.00132 -3.10131 D3 2.25887 -0.00023 0.01252 -0.01276 -0.00016 2.25871 D4 -0.85027 -0.00044 0.00614 -0.02052 -0.01426 -0.86453 D5 -2.17355 0.00029 0.00636 -0.00389 0.00246 -2.17109 D6 1.00050 0.00007 -0.00001 -0.01164 -0.01164 0.98886 D7 0.03062 -0.00022 -0.00493 -0.00573 -0.01066 0.01996 D8 -3.06137 -0.00027 -0.03769 0.00616 -0.03142 -3.09279 D9 -2.16087 0.00031 0.00554 0.00557 0.01112 -2.14976 D10 1.03033 0.00026 -0.02722 0.01745 -0.00964 1.02069 D11 2.21699 -0.00028 0.00718 -0.00661 0.00057 2.21756 D12 -0.87499 -0.00033 -0.02558 0.00527 -0.02019 -0.89519 D13 -2.32995 0.00001 0.08469 0.18431 0.26895 -2.06099 D14 0.80446 0.00170 0.07439 0.18947 0.26380 1.06826 D15 -0.05261 -0.00054 0.08010 0.17438 0.25452 0.20191 D16 3.08180 0.00116 0.06979 0.17953 0.24937 -2.95202 D17 1.96627 -0.00035 0.08331 0.18053 0.26384 2.23011 D18 -1.18251 0.00135 0.07300 0.18569 0.25870 -0.92381 D19 -0.05006 0.00015 -0.01468 0.01026 -0.00443 -0.05449 D20 3.14055 -0.00021 -0.00905 -0.00682 -0.01590 3.12465 D21 3.05746 0.00036 -0.00808 0.01825 0.01026 3.06772 D22 -0.03512 -0.00001 -0.00245 0.00118 -0.00122 -0.03633 D23 0.05500 -0.00018 -0.00238 -0.00436 -0.00674 0.04826 D24 -3.08219 -0.00024 0.01196 -0.01578 -0.00381 -3.08599 D25 -3.13518 0.00019 -0.00792 0.01266 0.00475 -3.13044 D26 0.01081 0.00013 0.00643 0.00124 0.00768 0.01850 D27 -0.01492 0.00000 0.01553 -0.00690 0.00865 -0.00627 D28 3.11238 -0.00006 0.01990 -0.00957 0.01039 3.12278 D29 3.12229 0.00006 0.00127 0.00446 0.00572 3.12801 D30 -0.03359 -0.00000 0.00565 0.00179 0.00747 -0.02612 D31 -0.02767 0.00018 -0.01102 0.01151 0.00046 -0.02720 D32 3.06418 0.00013 0.02165 -0.00092 0.02093 3.08511 D33 3.12817 0.00025 -0.01539 0.01422 -0.00123 3.12694 D34 -0.06317 0.00020 0.01729 0.00179 0.01924 -0.04393 Item Value Threshold Converged? Maximum Force 0.004556 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.393126 0.001800 NO RMS Displacement 0.085952 0.001200 NO Predicted change in Energy=-6.839126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037583 0.004891 0.013446 2 6 0 0.016959 -0.042222 1.489374 3 6 0 1.164228 0.004372 2.210057 4 6 0 2.408274 0.032807 1.532894 5 6 0 2.513118 0.071582 0.141311 6 6 0 1.370917 0.075855 -0.626996 7 35 0 1.477066 0.216409 -2.464841 8 1 0 3.486802 0.109840 -0.329592 9 1 0 3.321517 0.017224 2.117222 10 1 0 1.142177 -0.014809 3.291912 11 1 0 -0.955600 -0.133113 1.958468 12 7 0 -0.881944 -1.255169 -0.499593 13 8 0 -0.335679 -2.097571 -1.154321 14 8 0 -2.021115 -1.171135 -0.126612 15 1 0 -0.589124 0.830646 -0.347295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476823 0.000000 3 C 2.468690 1.355648 0.000000 4 C 2.815969 2.392887 1.416689 0.000000 5 C 2.479733 2.839196 2.470573 1.396066 0.000000 6 C 1.480872 2.515186 2.845469 2.396473 1.376567 7 Br 2.873806 4.223105 4.690149 4.108861 2.808275 8 H 3.467824 3.920659 3.443151 2.153604 1.082254 9 H 3.900032 3.364198 2.159323 1.084294 2.135577 10 H 3.459603 2.125091 1.082250 2.167813 3.437038 11 H 2.188280 1.083597 2.139128 3.394745 3.921220 12 N 1.642099 2.497049 3.621528 4.076202 3.701010 13 O 2.433793 3.367185 4.241099 4.391914 3.807825 14 O 2.375056 2.835420 4.121681 4.880874 4.709077 15 H 1.097619 2.121930 3.208897 3.627127 3.230917 6 7 8 9 10 6 C 0.000000 7 Br 1.846266 0.000000 8 H 2.136954 2.934226 0.000000 9 H 3.367344 4.943377 2.454139 0.000000 10 H 3.926624 5.771119 4.316028 2.475973 0.000000 11 H 3.484390 5.060207 5.002917 4.282701 2.488521 12 N 2.619779 3.404801 4.580184 5.112317 4.473373 13 O 2.813241 3.218387 4.490456 5.343260 5.127469 14 O 3.648459 4.430560 5.658555 5.915294 4.798939 15 H 2.118892 3.021660 4.139209 4.693465 4.117769 11 12 13 14 15 11 H 0.000000 12 N 2.703054 0.000000 13 O 3.732674 1.198631 0.000000 14 O 2.561323 1.201619 2.180634 0.000000 15 H 2.525802 2.111767 3.047946 2.471118 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832396 0.296481 0.547541 2 6 0 -2.221069 -0.204925 0.513100 3 6 0 -2.504439 -1.460765 0.088424 4 6 0 -1.456253 -2.283623 -0.392430 5 6 0 -0.119412 -1.881381 -0.399899 6 6 0 0.217544 -0.631830 0.069162 7 35 0 1.985606 -0.106997 0.154059 8 1 0 0.648302 -2.552976 -0.761630 9 1 0 -1.699553 -3.267181 -0.778580 10 1 0 -3.522363 -1.828222 0.080025 11 1 0 -2.994528 0.486340 0.826304 12 7 0 -0.846719 1.743424 -0.228759 13 8 0 -0.180299 1.836428 -1.220701 14 8 0 -1.560049 2.545027 0.312054 15 1 0 -0.582085 0.647576 1.556919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586140 0.8492954 0.5548067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 766.6528510837 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.87D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999931 0.006918 -0.006739 0.006737 Ang= 1.35 deg. 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) = -3010.68865884 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000110473 0.002351250 -0.001673652 2 6 -0.000615016 -0.000466336 0.000146007 3 6 0.000219828 -0.000707130 -0.000137890 4 6 -0.001149394 -0.000034717 0.000195591 5 6 -0.000747915 0.000162915 -0.001266378 6 6 0.001741090 -0.001463840 0.002322278 7 35 -0.000713980 -0.000229235 -0.001797441 8 1 -0.000091652 0.000382749 0.000300428 9 1 0.000375674 0.000118344 0.000193392 10 1 -0.000123797 -0.000234171 -0.000144586 11 1 -0.000040336 0.000659476 0.000256912 12 7 0.001007916 0.002023328 0.002014644 13 8 -0.000328832 -0.000693785 -0.000485273 14 8 -0.000143636 -0.001618662 -0.000850898 15 1 0.000499577 -0.000250186 0.000926867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351250 RMS 0.000977495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245680 RMS 0.000624174 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 6 7 DE= -5.41D-04 DEPred=-6.84D-04 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-01 DXNew= 2.0182D+00 1.9227D+00 Trust test= 7.91D-01 RLast= 6.41D-01 DXMaxT set to 1.92D+00 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00223 0.00760 0.01547 0.01897 0.01987 Eigenvalues --- 0.02276 0.02330 0.02601 0.02641 0.04114 Eigenvalues --- 0.05023 0.07107 0.07362 0.15624 0.15991 Eigenvalues --- 0.16002 0.16038 0.18446 0.19006 0.19960 Eigenvalues --- 0.21937 0.22637 0.23200 0.24238 0.28490 Eigenvalues --- 0.29993 0.32582 0.33370 0.34287 0.35889 Eigenvalues --- 0.35921 0.36050 0.36890 0.41426 0.43191 Eigenvalues --- 0.53800 0.59158 1.03861 1.12621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.05181182D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00384 -0.00384 Iteration 1 RMS(Cart)= 0.01316107 RMS(Int)= 0.00008358 Iteration 2 RMS(Cart)= 0.00012002 RMS(Int)= 0.00002153 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79079 -0.00008 0.00002 0.00237 0.00240 2.79320 R2 2.79844 -0.00036 -0.00001 0.00108 0.00109 2.79953 R3 3.10312 -0.00029 0.00006 -0.00265 -0.00259 3.10052 R4 2.07420 -0.00078 -0.00001 -0.00298 -0.00299 2.07121 R5 2.56180 -0.00051 0.00001 -0.00050 -0.00049 2.56131 R6 2.04770 0.00009 0.00000 0.00044 0.00044 2.04815 R7 2.67715 -0.00018 -0.00001 -0.00090 -0.00092 2.67623 R8 2.04516 -0.00014 0.00000 -0.00010 -0.00010 2.04506 R9 2.63818 0.00066 0.00002 0.00259 0.00259 2.64078 R10 2.04902 0.00042 -0.00001 0.00075 0.00075 2.04977 R11 2.60133 -0.00125 -0.00003 -0.00428 -0.00431 2.59703 R12 2.04516 -0.00020 0.00000 -0.00020 -0.00020 2.04496 R13 3.48894 0.00173 -0.00001 0.00783 0.00781 3.49675 R14 2.26508 0.00060 -0.00001 0.00017 0.00015 2.26524 R15 2.27073 -0.00024 -0.00003 -0.00125 -0.00128 2.26945 A1 2.03344 0.00091 -0.00001 0.00028 0.00019 2.03363 A2 1.85453 -0.00039 -0.00006 -0.00898 -0.00910 1.84543 A3 1.92249 -0.00043 0.00003 -0.00108 -0.00103 1.92145 A4 1.98869 -0.00116 0.00000 -0.00852 -0.00857 1.98012 A5 1.91335 0.00012 0.00002 0.00645 0.00648 1.91984 A6 1.72630 0.00092 0.00002 0.01360 0.01365 1.73995 A7 2.11575 -0.00066 -0.00000 -0.00119 -0.00119 2.11456 A8 2.03516 0.00055 -0.00002 0.00043 0.00041 2.03556 A9 2.13213 0.00011 0.00002 0.00080 0.00081 2.13294 A10 2.08259 -0.00012 -0.00000 0.00019 0.00015 2.08273 A11 2.11014 -0.00007 0.00001 -0.00011 -0.00011 2.11003 A12 2.08986 0.00020 -0.00001 0.00033 0.00031 2.09016 A13 2.14475 0.00046 0.00000 0.00167 0.00164 2.14640 A14 2.07342 -0.00019 -0.00000 -0.00055 -0.00054 2.07288 A15 2.06499 -0.00028 0.00000 -0.00110 -0.00109 2.06390 A16 2.08761 -0.00034 -0.00001 -0.00148 -0.00150 2.08611 A17 2.09701 -0.00006 -0.00001 -0.00153 -0.00153 2.09548 A18 2.09849 0.00040 0.00001 0.00304 0.00306 2.10155 A19 2.10082 -0.00024 0.00002 0.00134 0.00138 2.10219 A20 2.07821 -0.00133 -0.00005 -0.00754 -0.00760 2.07060 A21 2.10379 0.00156 0.00003 0.00633 0.00635 2.11014 A22 2.04289 -0.00037 -0.00001 -0.00163 -0.00165 2.04124 A23 1.96084 0.00225 -0.00005 0.00542 0.00537 1.96621 A24 2.27937 -0.00188 0.00006 -0.00373 -0.00367 2.27570 D1 0.02193 0.00026 0.00005 -0.01034 -0.01029 0.01163 D2 -3.10131 0.00026 -0.00001 -0.01254 -0.01255 -3.11386 D3 2.25871 -0.00096 -0.00000 -0.02941 -0.02940 2.22930 D4 -0.86453 -0.00096 -0.00005 -0.03160 -0.03166 -0.89619 D5 -2.17109 -0.00026 0.00001 -0.01852 -0.01850 -2.18959 D6 0.98886 -0.00026 -0.00004 -0.02072 -0.02076 0.96810 D7 0.01996 -0.00057 -0.00004 -0.00404 -0.00409 0.01587 D8 -3.09279 -0.00049 -0.00012 -0.00931 -0.00942 -3.10221 D9 -2.14976 0.00023 0.00004 0.01620 0.01623 -2.13353 D10 1.02069 0.00032 -0.00004 0.01093 0.01089 1.03158 D11 2.21756 -0.00034 0.00000 0.00033 0.00034 2.21790 D12 -0.89519 -0.00025 -0.00008 -0.00493 -0.00499 -0.90018 D13 -2.06099 -0.00018 0.00103 0.00152 0.00250 -2.05850 D14 1.06826 -0.00013 0.00101 0.00571 0.00667 1.07493 D15 0.20191 -0.00016 0.00098 -0.01182 -0.01079 0.19112 D16 -2.95202 -0.00011 0.00096 -0.00762 -0.00662 -2.95863 D17 2.23011 0.00005 0.00101 0.00011 0.00113 2.23124 D18 -0.92381 0.00010 0.00099 0.00430 0.00530 -0.91851 D19 -0.05449 0.00017 -0.00002 0.01695 0.01692 -0.03757 D20 3.12465 0.00006 -0.00006 0.00422 0.00415 3.12880 D21 3.06772 0.00018 0.00004 0.01926 0.01930 3.08702 D22 -0.03633 0.00007 -0.00000 0.00654 0.00653 -0.02980 D23 0.04826 -0.00028 -0.00003 -0.00962 -0.00965 0.03861 D24 -3.08599 -0.00022 -0.00001 -0.01307 -0.01309 -3.09909 D25 -3.13044 -0.00018 0.00002 0.00295 0.00296 -3.12748 D26 0.01850 -0.00011 0.00003 -0.00051 -0.00048 0.01802 D27 -0.00627 -0.00002 0.00003 -0.00479 -0.00476 -0.01103 D28 3.12278 0.00003 0.00004 -0.00170 -0.00165 3.12112 D29 3.12801 -0.00009 0.00002 -0.00135 -0.00133 3.12668 D30 -0.02612 -0.00003 0.00003 0.00175 0.00177 -0.02435 D31 -0.02720 0.00047 0.00000 0.01121 0.01121 -0.01600 D32 3.08511 0.00033 0.00008 0.01633 0.01643 3.10154 D33 3.12694 0.00042 -0.00000 0.00815 0.00813 3.13507 D34 -0.04393 0.00028 0.00007 0.01326 0.01335 -0.03058 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.051011 0.001800 NO RMS Displacement 0.013194 0.001200 NO Predicted change in Energy=-1.030390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035209 0.017386 0.011052 2 6 0 0.012768 -0.032556 1.488133 3 6 0 1.160785 -0.006473 2.208167 4 6 0 2.404070 0.023643 1.530700 5 6 0 2.510578 0.073192 0.138208 6 6 0 1.370011 0.081223 -0.628415 7 35 0 1.464946 0.209698 -2.471908 8 1 0 3.485445 0.113763 -0.329799 9 1 0 3.317626 0.003972 2.115150 10 1 0 1.138972 -0.031384 3.289860 11 1 0 -0.961643 -0.106119 1.956964 12 7 0 -0.869138 -1.256217 -0.491016 13 8 0 -0.312118 -2.095626 -1.140652 14 8 0 -2.010388 -1.186602 -0.123645 15 1 0 -0.591945 0.841708 -0.347366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478095 0.000000 3 C 2.468766 1.355387 0.000000 4 C 2.814404 2.392341 1.416201 0.000000 5 C 2.479260 2.841220 2.472452 1.397438 0.000000 6 C 1.481449 2.516909 2.845640 2.394655 1.374288 7 Br 2.871623 4.224859 4.694928 4.115513 2.815082 8 H 3.468371 3.922470 3.443802 2.153822 1.082147 9 H 3.898931 3.364011 2.158870 1.084690 2.136450 10 H 3.459949 2.124749 1.082199 2.167520 3.438771 11 H 2.189873 1.083832 2.139564 3.395080 3.923818 12 N 1.640726 2.488400 3.601116 4.054537 3.685882 13 O 2.431436 3.357428 4.212908 4.359484 3.782442 14 O 2.377435 2.832456 4.109306 4.867134 4.700508 15 H 1.096035 2.121101 3.212822 3.629389 3.232962 6 7 8 9 10 6 C 0.000000 7 Br 1.850401 0.000000 8 H 2.136654 2.946227 0.000000 9 H 3.365460 4.951348 2.453160 0.000000 10 H 3.926696 5.776015 4.316125 2.475424 0.000000 11 H 3.486531 5.059939 5.005420 4.283607 2.488932 12 N 2.611783 3.394228 4.567847 5.090105 4.452835 13 O 2.798324 3.200737 4.467703 5.308823 5.098646 14 O 3.645445 4.420626 5.651339 5.900627 4.785918 15 H 2.122875 3.023891 4.141898 4.695799 4.121623 11 12 13 14 15 11 H 0.000000 12 N 2.706268 0.000000 13 O 3.738349 1.198711 0.000000 14 O 2.568315 1.200941 2.178245 0.000000 15 H 2.518926 2.121028 3.055412 2.485171 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825709 0.299866 0.562681 2 6 0 -2.221621 -0.184860 0.527557 3 6 0 -2.520551 -1.430125 0.083675 4 6 0 -1.481145 -2.263528 -0.396635 5 6 0 -0.137255 -1.880392 -0.396090 6 6 0 0.212605 -0.638002 0.075856 7 35 0 1.986008 -0.115404 0.152780 8 1 0 0.621107 -2.562707 -0.757167 9 1 0 -1.735620 -3.243118 -0.786761 10 1 0 -3.542847 -1.784951 0.070796 11 1 0 -2.985396 0.509352 0.858327 12 7 0 -0.833077 1.735478 -0.231638 13 8 0 -0.167533 1.809794 -1.225839 14 8 0 -1.535045 2.553505 0.297826 15 1 0 -0.573323 0.648078 1.570818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2679976 0.8479290 0.5566929 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.2173067947 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.87D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.001400 -0.000326 0.003914 Ang= 0.48 deg. 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) = -3010.68878527 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000877394 0.000937735 0.000237049 2 6 -0.000349516 -0.000060341 -0.000197522 3 6 0.000119956 -0.000067068 0.000111783 4 6 -0.000499189 0.000074538 -0.000191187 5 6 0.000213305 0.000091116 -0.000129034 6 6 -0.000163917 -0.000882831 -0.000002622 7 35 -0.000073986 0.000031621 0.000032445 8 1 -0.000093722 0.000219616 0.000124506 9 1 0.000180060 -0.000017038 0.000041335 10 1 -0.000045260 -0.000285064 -0.000095318 11 1 0.000156984 0.000264858 0.000135815 12 7 0.000486409 0.002014433 0.000254191 13 8 0.000239266 -0.001242104 -0.000383643 14 8 -0.000896360 -0.000850659 0.000041822 15 1 -0.000151424 -0.000228811 0.000020382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014433 RMS 0.000496669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188425 RMS 0.000277883 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 7 8 DE= -1.26D-04 DEPred=-1.03D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 3.2336D+00 2.3204D-01 Trust test= 1.23D+00 RLast= 7.73D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00220 0.00722 0.01547 0.01839 0.01978 Eigenvalues --- 0.02172 0.02286 0.02466 0.02642 0.04002 Eigenvalues --- 0.05251 0.07272 0.07395 0.15661 0.15935 Eigenvalues --- 0.16001 0.16015 0.18432 0.19419 0.19970 Eigenvalues --- 0.21973 0.22541 0.23140 0.24415 0.28478 Eigenvalues --- 0.28731 0.31442 0.33394 0.33767 0.35882 Eigenvalues --- 0.35889 0.36119 0.36662 0.41517 0.43154 Eigenvalues --- 0.53864 0.59098 1.04586 1.12489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-5.91756545D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58689 -0.47741 -0.10948 Iteration 1 RMS(Cart)= 0.01429069 RMS(Int)= 0.00018039 Iteration 2 RMS(Cart)= 0.00019450 RMS(Int)= 0.00002858 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79320 -0.00012 0.00188 -0.00243 -0.00054 2.79266 R2 2.79953 -0.00028 0.00038 -0.00186 -0.00145 2.79808 R3 3.10052 0.00018 0.00008 0.00216 0.00223 3.10275 R4 2.07121 -0.00009 -0.00217 0.00102 -0.00115 2.07006 R5 2.56131 -0.00009 -0.00003 0.00021 0.00019 2.56150 R6 2.04815 -0.00010 0.00039 -0.00043 -0.00004 2.04810 R7 2.67623 -0.00008 -0.00071 0.00035 -0.00038 2.67585 R8 2.04506 -0.00009 0.00003 -0.00030 -0.00027 2.04479 R9 2.64078 -0.00006 0.00209 -0.00157 0.00050 2.64127 R10 2.04977 0.00017 0.00026 0.00033 0.00059 2.05035 R11 2.59703 -0.00010 -0.00327 0.00232 -0.00095 2.59608 R12 2.04496 -0.00013 -0.00001 -0.00040 -0.00041 2.04455 R13 3.49675 -0.00003 0.00418 -0.00377 0.00042 3.49717 R14 2.26524 0.00119 -0.00031 0.00178 0.00148 2.26671 R15 2.26945 0.00082 -0.00157 0.00203 0.00046 2.26991 A1 2.03363 0.00025 -0.00016 0.00188 0.00162 2.03525 A2 1.84543 -0.00007 -0.00692 0.00067 -0.00632 1.83911 A3 1.92145 -0.00001 0.00012 0.00273 0.00285 1.92430 A4 1.98012 -0.00033 -0.00489 -0.00157 -0.00653 1.97359 A5 1.91984 0.00006 0.00433 0.00118 0.00551 1.92535 A6 1.73995 0.00007 0.00864 -0.00602 0.00268 1.74263 A7 2.11456 -0.00017 -0.00072 -0.00050 -0.00121 2.11335 A8 2.03556 0.00028 -0.00033 0.00230 0.00196 2.03752 A9 2.13294 -0.00011 0.00110 -0.00186 -0.00078 2.13216 A10 2.08273 -0.00006 0.00001 -0.00029 -0.00032 2.08241 A11 2.11003 -0.00003 0.00029 -0.00035 -0.00007 2.10995 A12 2.09016 0.00008 -0.00005 0.00054 0.00048 2.09064 A13 2.14640 0.00018 0.00101 0.00051 0.00148 2.14788 A14 2.07288 -0.00003 -0.00042 0.00022 -0.00018 2.07270 A15 2.06390 -0.00016 -0.00059 -0.00074 -0.00131 2.06259 A16 2.08611 -0.00015 -0.00107 -0.00036 -0.00145 2.08466 A17 2.09548 0.00001 -0.00113 0.00072 -0.00041 2.09507 A18 2.10155 0.00014 0.00222 -0.00035 0.00188 2.10343 A19 2.10219 -0.00004 0.00135 -0.00110 0.00025 2.10245 A20 2.07060 -0.00011 -0.00583 0.00343 -0.00243 2.06818 A21 2.11014 0.00015 0.00463 -0.00248 0.00212 2.11226 A22 2.04124 0.00002 -0.00124 0.00012 -0.00114 2.04010 A23 1.96621 0.00101 0.00175 0.00276 0.00449 1.97070 A24 2.27570 -0.00103 -0.00049 -0.00296 -0.00347 2.27223 D1 0.01163 0.00005 -0.00464 -0.00264 -0.00728 0.00435 D2 -3.11386 0.00010 -0.00751 0.00204 -0.00547 -3.11933 D3 2.22930 -0.00026 -0.01727 -0.00280 -0.02006 2.20924 D4 -0.89619 -0.00022 -0.02014 0.00188 -0.01825 -0.91444 D5 -2.18959 -0.00022 -0.01059 -0.00823 -0.01883 -2.20842 D6 0.96810 -0.00017 -0.01346 -0.00355 -0.01702 0.95108 D7 0.01587 -0.00024 -0.00357 -0.00208 -0.00566 0.01021 D8 -3.10221 -0.00007 -0.00897 0.00564 -0.00331 -3.10552 D9 -2.13353 -0.00006 0.01074 -0.00322 0.00751 -2.12602 D10 1.03158 0.00012 0.00534 0.00450 0.00985 1.04143 D11 2.21790 -0.00000 0.00026 0.00429 0.00456 2.22246 D12 -0.90018 0.00017 -0.00514 0.01200 0.00690 -0.89327 D13 -2.05850 0.00022 0.03091 0.00573 0.03656 -2.02194 D14 1.07493 -0.00018 0.03280 -0.00438 0.02834 1.10327 D15 0.19112 0.00025 0.02153 0.00759 0.02919 0.22031 D16 -2.95863 -0.00015 0.02342 -0.00252 0.02096 -2.93767 D17 2.23124 0.00023 0.02955 0.00488 0.03444 2.26568 D18 -0.91851 -0.00017 0.03143 -0.00524 0.02621 -0.89230 D19 -0.03757 0.00012 0.00945 0.00440 0.01383 -0.02374 D20 3.12880 0.00015 0.00070 0.00902 0.00970 3.13850 D21 3.08702 0.00008 0.01245 -0.00051 0.01195 3.09896 D22 -0.02980 0.00010 0.00370 0.00412 0.00782 -0.02198 D23 0.03861 -0.00012 -0.00640 -0.00159 -0.00801 0.03060 D24 -3.09909 -0.00007 -0.00810 0.00164 -0.00646 -3.10555 D25 -3.12748 -0.00015 0.00226 -0.00618 -0.00393 -3.13141 D26 0.01802 -0.00010 0.00056 -0.00294 -0.00239 0.01563 D27 -0.01103 -0.00006 -0.00185 -0.00313 -0.00497 -0.01600 D28 3.12112 -0.00004 0.00017 -0.00246 -0.00228 3.11884 D29 3.12668 -0.00011 -0.00015 -0.00635 -0.00651 3.12017 D30 -0.02435 -0.00009 0.00186 -0.00568 -0.00382 -0.02817 D31 -0.01600 0.00025 0.00663 0.00482 0.01145 -0.00455 D32 3.10154 0.00006 0.01193 -0.00299 0.00898 3.11053 D33 3.13507 0.00023 0.00464 0.00414 0.00876 -3.13936 D34 -0.03058 0.00004 0.00994 -0.00367 0.00630 -0.02428 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.075025 0.001800 NO RMS Displacement 0.014313 0.001200 NO Predicted change in Energy=-2.974648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034234 0.027391 0.010376 2 6 0 0.010698 -0.025441 1.487054 3 6 0 1.159668 -0.015066 2.206150 4 6 0 2.401980 0.018192 1.527471 5 6 0 2.508930 0.077094 0.135112 6 6 0 1.367981 0.085717 -0.630037 7 35 0 1.457222 0.212005 -2.474186 8 1 0 3.483910 0.121761 -0.331787 9 1 0 3.316385 -0.008008 2.110911 10 1 0 1.138671 -0.050998 3.287406 11 1 0 -0.963676 -0.089699 1.957275 12 7 0 -0.862230 -1.255724 -0.485432 13 8 0 -0.290216 -2.111716 -1.100950 14 8 0 -2.011592 -1.183046 -0.144062 15 1 0 -0.596787 0.847146 -0.349868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477810 0.000000 3 C 2.467758 1.355485 0.000000 4 C 2.812096 2.392021 1.415997 0.000000 5 C 2.478336 2.842433 2.473500 1.397702 0.000000 6 C 1.480680 2.517270 2.845612 2.393440 1.373787 7 Br 2.869150 4.223770 4.695279 4.116235 2.816510 8 H 3.467888 3.923399 3.444118 2.153635 1.081932 9 H 3.896923 3.364085 2.158830 1.085000 2.136119 10 H 3.459025 2.124675 1.082056 2.167512 3.439618 11 H 2.190879 1.083808 2.139182 3.394703 3.925186 12 N 1.641907 2.483204 3.587746 4.041003 3.677798 13 O 2.432302 3.337793 4.175526 4.323543 3.762175 14 O 2.382103 2.844336 4.116378 4.869970 4.701171 15 H 1.095427 2.122435 3.218971 3.633754 3.236304 6 7 8 9 10 6 C 0.000000 7 Br 1.850621 0.000000 8 H 2.137149 2.950505 0.000000 9 H 3.364202 4.952575 2.451873 0.000000 10 H 3.926530 5.776382 4.316081 2.475566 0.000000 11 H 3.487345 5.058618 5.006550 4.283596 2.488093 12 N 2.606572 3.389576 4.561799 5.075294 4.437260 13 O 2.792864 3.215430 4.452422 5.267752 5.054300 14 O 3.642451 4.405487 5.651399 5.903639 4.793815 15 H 2.125696 3.022430 4.144707 4.701025 4.128952 11 12 13 14 15 11 H 0.000000 12 N 2.708639 0.000000 13 O 3.727579 1.199494 0.000000 14 O 2.590204 1.201186 2.177429 0.000000 15 H 2.516981 2.123887 3.068056 2.483085 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820967 0.298170 0.573623 2 6 0 -2.218230 -0.181955 0.541039 3 6 0 -2.521871 -1.421489 0.084206 4 6 0 -1.484161 -2.256967 -0.395567 5 6 0 -0.138212 -1.880173 -0.391166 6 6 0 0.213896 -0.638504 0.079544 7 35 0 1.986914 -0.113030 0.150843 8 1 0 0.617413 -2.566102 -0.750483 9 1 0 -1.741326 -3.234252 -0.790544 10 1 0 -3.545776 -1.770878 0.064398 11 1 0 -2.979657 0.509747 0.882240 12 7 0 -0.833071 1.727945 -0.233505 13 8 0 -0.200117 1.781911 -1.250973 14 8 0 -1.509743 2.562481 0.303627 15 1 0 -0.564990 0.652298 1.578127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701523 0.8472276 0.5584649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.3882245595 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.86D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001499 -0.001518 0.000327 Ang= 0.25 deg. 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) = -3010.68881985 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000061264 0.000119292 0.000226229 2 6 0.000058917 -0.000062221 0.000150069 3 6 -0.000121613 0.000091562 0.000001330 4 6 0.000086452 -0.000213874 -0.000042636 5 6 0.000060431 -0.000039297 0.000124941 6 6 -0.000149135 0.000060951 -0.000314597 7 35 0.000084170 -0.000017169 0.000071007 8 1 -0.000014745 0.000057273 -0.000018729 9 1 -0.000007351 0.000079494 0.000000842 10 1 0.000013752 -0.000071920 0.000004164 11 1 0.000078394 0.000083132 0.000011675 12 7 -0.000186796 0.000307146 0.000206669 13 8 0.000381694 -0.000356057 -0.000285217 14 8 -0.000179478 0.000073238 0.000048001 15 1 -0.000043430 -0.000111549 -0.000183748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381694 RMS 0.000147416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582117 RMS 0.000092429 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 7 8 9 DE= -3.46D-05 DEPred=-2.97D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 3.2336D+00 2.7276D-01 Trust test= 1.16D+00 RLast= 9.09D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00199 0.00647 0.01546 0.01836 0.02007 Eigenvalues --- 0.02136 0.02292 0.02430 0.02641 0.03994 Eigenvalues --- 0.05385 0.07258 0.07576 0.15606 0.15971 Eigenvalues --- 0.16002 0.16014 0.18431 0.19410 0.20437 Eigenvalues --- 0.21973 0.22626 0.22890 0.24521 0.28480 Eigenvalues --- 0.30072 0.31812 0.33411 0.33868 0.35888 Eigenvalues --- 0.35896 0.36119 0.36608 0.41505 0.43211 Eigenvalues --- 0.54093 0.59120 1.03537 1.12157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-6.21625502D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18128 -0.03369 -0.13674 -0.01085 Iteration 1 RMS(Cart)= 0.00489304 RMS(Int)= 0.00001923 Iteration 2 RMS(Cart)= 0.00001905 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79266 0.00016 0.00030 0.00018 0.00049 2.79314 R2 2.79808 0.00008 -0.00013 0.00028 0.00016 2.79824 R3 3.10275 -0.00002 0.00018 -0.00009 0.00009 3.10285 R4 2.07006 0.00000 -0.00069 0.00043 -0.00026 2.06979 R5 2.56150 -0.00006 -0.00001 -0.00012 -0.00013 2.56136 R6 2.04810 -0.00007 0.00007 -0.00022 -0.00015 2.04795 R7 2.67585 0.00004 -0.00022 0.00023 0.00000 2.67585 R8 2.04479 0.00001 -0.00005 0.00004 -0.00002 2.04477 R9 2.64127 -0.00003 0.00053 -0.00039 0.00013 2.64141 R10 2.05035 -0.00001 0.00020 -0.00010 0.00010 2.05045 R11 2.59608 0.00011 -0.00088 0.00069 -0.00019 2.59589 R12 2.04455 -0.00000 -0.00009 0.00003 -0.00006 2.04450 R13 3.49717 -0.00007 0.00119 -0.00097 0.00022 3.49738 R14 2.26671 0.00058 0.00025 0.00036 0.00062 2.26733 R15 2.26991 0.00019 -0.00019 0.00026 0.00007 2.26998 A1 2.03525 -0.00003 0.00029 -0.00012 0.00013 2.03538 A2 1.83911 0.00007 -0.00265 0.00144 -0.00123 1.83788 A3 1.92430 0.00010 0.00044 0.00166 0.00210 1.92640 A4 1.97359 -0.00006 -0.00244 0.00042 -0.00203 1.97155 A5 1.92535 -0.00003 0.00201 -0.00116 0.00085 1.92620 A6 1.74263 -0.00005 0.00256 -0.00244 0.00014 1.74277 A7 2.11335 0.00002 -0.00040 0.00026 -0.00014 2.11321 A8 2.03752 0.00003 0.00036 0.00005 0.00041 2.03793 A9 2.13216 -0.00006 0.00004 -0.00031 -0.00027 2.13189 A10 2.08241 0.00001 -0.00004 0.00004 -0.00003 2.08238 A11 2.10995 0.00001 0.00001 0.00004 0.00005 2.11000 A12 2.09064 -0.00002 0.00011 -0.00012 -0.00001 2.09063 A13 2.14788 -0.00001 0.00052 -0.00034 0.00016 2.14804 A14 2.07270 0.00000 -0.00012 0.00009 -0.00003 2.07267 A15 2.06259 0.00001 -0.00039 0.00027 -0.00012 2.06247 A16 2.08466 0.00006 -0.00050 0.00053 0.00002 2.08468 A17 2.09507 -0.00000 -0.00032 0.00025 -0.00007 2.09500 A18 2.10343 -0.00006 0.00083 -0.00079 0.00005 2.10348 A19 2.10245 -0.00006 0.00030 -0.00046 -0.00015 2.10230 A20 2.06818 0.00018 -0.00170 0.00171 0.00001 2.06819 A21 2.11226 -0.00012 0.00141 -0.00123 0.00018 2.11244 A22 2.04010 -0.00014 -0.00048 -0.00024 -0.00071 2.03939 A23 1.97070 0.00001 0.00147 -0.00083 0.00064 1.97134 A24 2.27223 0.00013 -0.00101 0.00107 0.00006 2.27230 D1 0.00435 -0.00002 -0.00270 -0.00203 -0.00473 -0.00038 D2 -3.11933 -0.00001 -0.00286 -0.00159 -0.00445 -3.12379 D3 2.20924 -0.00006 -0.00798 -0.00037 -0.00834 2.20090 D4 -0.91444 -0.00006 -0.00814 0.00007 -0.00807 -0.92251 D5 -2.20842 -0.00005 -0.00612 -0.00180 -0.00792 -2.21634 D6 0.95108 -0.00005 -0.00628 -0.00137 -0.00765 0.94343 D7 0.01021 0.00000 -0.00174 0.00396 0.00221 0.01242 D8 -3.10552 -0.00001 -0.00233 0.00271 0.00038 -3.10515 D9 -2.12602 -0.00002 0.00388 0.00169 0.00557 -2.12046 D10 1.04143 -0.00003 0.00329 0.00045 0.00373 1.04516 D11 2.22246 0.00010 0.00088 0.00513 0.00602 2.22848 D12 -0.89327 0.00009 0.00030 0.00388 0.00419 -0.88908 D13 -2.02194 0.00005 0.00991 0.00016 0.01004 -2.01189 D14 1.10327 0.00007 0.00898 0.00046 0.00941 1.11268 D15 0.22031 0.00002 0.00646 0.00139 0.00788 0.22819 D16 -2.93767 0.00004 0.00553 0.00169 0.00725 -2.93043 D17 2.26568 -0.00006 0.00927 -0.00117 0.00810 2.27378 D18 -0.89230 -0.00004 0.00834 -0.00087 0.00747 -0.88483 D19 -0.02374 0.00000 0.00496 -0.00146 0.00349 -0.02025 D20 3.13850 0.00003 0.00220 0.00055 0.00275 3.14125 D21 3.09896 -0.00000 0.00513 -0.00192 0.00321 3.10217 D22 -0.02198 0.00003 0.00237 0.00010 0.00247 -0.01952 D23 0.03060 0.00003 -0.00295 0.00336 0.00041 0.03101 D24 -3.10555 -0.00004 -0.00314 -0.00008 -0.00322 -3.10877 D25 -3.13141 -0.00000 -0.00022 0.00137 0.00114 -3.13027 D26 0.01563 -0.00006 -0.00042 -0.00207 -0.00249 0.01314 D27 -0.01600 -0.00004 -0.00151 -0.00140 -0.00291 -0.01891 D28 3.11884 -0.00004 -0.00055 -0.00243 -0.00298 3.11586 D29 3.12017 0.00002 -0.00131 0.00202 0.00070 3.12087 D30 -0.02817 0.00002 -0.00035 0.00099 0.00064 -0.02753 D31 -0.00455 0.00002 0.00373 -0.00232 0.00141 -0.00314 D32 3.11053 0.00004 0.00428 -0.00100 0.00329 3.11382 D33 -3.13936 0.00003 0.00277 -0.00130 0.00148 -3.13788 D34 -0.02428 0.00005 0.00332 0.00003 0.00335 -0.02093 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.022460 0.001800 NO RMS Displacement 0.004896 0.001200 NO Predicted change in Energy=-3.039525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033145 0.030372 0.010325 2 6 0 0.009938 -0.022272 1.487272 3 6 0 1.159272 -0.017361 2.205715 4 6 0 2.401282 0.014206 1.526405 5 6 0 2.507825 0.077301 0.134127 6 6 0 1.366744 0.088521 -0.630609 7 35 0 1.455353 0.215169 -2.474879 8 1 0 3.482677 0.123200 -0.332849 9 1 0 3.315975 -0.013313 2.109431 10 1 0 1.138799 -0.055672 3.286890 11 1 0 -0.964270 -0.082092 1.958237 12 7 0 -0.859186 -1.256550 -0.483234 13 8 0 -0.281527 -2.116112 -1.089065 14 8 0 -2.010991 -1.183225 -0.150211 15 1 0 -0.599859 0.847435 -0.352121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478067 0.000000 3 C 2.467828 1.355416 0.000000 4 C 2.811909 2.391943 1.415998 0.000000 5 C 2.478220 2.842597 2.473668 1.397773 0.000000 6 C 1.480765 2.517662 2.845873 2.393429 1.373687 7 Br 2.869333 4.224245 4.695710 4.116484 2.816668 8 H 3.467803 3.923509 3.444165 2.153629 1.081901 9 H 3.896810 3.364081 2.158856 1.085053 2.136151 10 H 3.459154 2.124633 1.082047 2.167500 3.439742 11 H 2.191311 1.083728 2.138893 3.394510 3.925332 12 N 1.641957 2.482280 3.583323 4.035359 3.673834 13 O 2.432091 3.332661 4.163680 4.310035 3.753364 14 O 2.382662 2.848389 4.118276 4.869604 4.699945 15 H 1.095287 2.124056 3.222567 3.637304 3.238402 6 7 8 9 10 6 C 0.000000 7 Br 1.850736 0.000000 8 H 2.137063 2.950728 0.000000 9 H 3.364178 4.952778 2.451765 0.000000 10 H 3.926773 5.776811 4.316047 2.475540 0.000000 11 H 3.487816 5.059196 5.006651 4.283467 2.487753 12 N 2.604938 3.389646 4.558300 5.069469 4.432593 13 O 2.790588 3.220575 4.444728 5.253014 5.041004 14 O 3.641046 4.401719 5.649823 5.903495 4.796480 15 H 2.126272 3.021549 4.146322 4.704666 4.132909 11 12 13 14 15 11 H 0.000000 12 N 2.711305 0.000000 13 O 3.726852 1.199820 0.000000 14 O 2.598783 1.201223 2.177791 0.000000 15 H 2.516858 2.123958 3.070347 2.481057 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819921 0.298194 0.577270 2 6 0 -2.217253 -0.182669 0.547026 3 6 0 -2.521462 -1.420310 0.085663 4 6 0 -1.484112 -2.254497 -0.397127 5 6 0 -0.137817 -1.878703 -0.390939 6 6 0 0.214752 -0.637936 0.081510 7 35 0 1.987739 -0.111646 0.150485 8 1 0 0.617582 -2.564843 -0.750231 9 1 0 -1.741430 -3.231471 -0.792917 10 1 0 -3.545436 -1.769426 0.065154 11 1 0 -2.978254 0.506815 0.893374 12 7 0 -0.834972 1.725012 -0.235126 13 8 0 -0.211462 1.772128 -1.259130 14 8 0 -1.503822 2.564246 0.304561 15 1 0 -0.561371 0.655967 1.579669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2712131 0.8465311 0.5590015 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.4002425286 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.86D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000492 -0.000502 -0.000163 Ang= 0.08 deg. 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) = -3010.68882308 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000074842 0.000134329 0.000168411 2 6 0.000069022 -0.000021587 -0.000005430 3 6 -0.000098526 0.000004621 0.000004377 4 6 0.000149253 0.000083555 -0.000044455 5 6 0.000098085 -0.000053162 0.000135492 6 6 -0.000163955 0.000038262 -0.000237131 7 35 0.000056034 0.000010560 0.000141314 8 1 0.000010284 -0.000010548 -0.000021782 9 1 -0.000036361 -0.000032551 -0.000020441 10 1 0.000015768 -0.000019475 0.000013054 11 1 0.000011251 0.000004139 -0.000001956 12 7 -0.000206426 -0.000011186 0.000064447 13 8 0.000157269 -0.000124525 -0.000111310 14 8 0.000021062 0.000078202 0.000010511 15 1 -0.000007917 -0.000080634 -0.000095101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237131 RMS 0.000089825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220820 RMS 0.000049785 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 7 8 9 10 DE= -3.24D-06 DEPred=-3.04D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 3.2336D+00 9.1932D-02 Trust test= 1.06D+00 RLast= 3.06D-02 DXMaxT set to 1.92D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00184 0.00589 0.01586 0.01853 0.02059 Eigenvalues --- 0.02107 0.02367 0.02484 0.02718 0.03919 Eigenvalues --- 0.05277 0.07125 0.07602 0.15561 0.15989 Eigenvalues --- 0.16002 0.16012 0.18412 0.19476 0.20057 Eigenvalues --- 0.21973 0.22624 0.22946 0.24934 0.28437 Eigenvalues --- 0.29730 0.31813 0.33385 0.34026 0.35889 Eigenvalues --- 0.35932 0.36215 0.36779 0.41498 0.43297 Eigenvalues --- 0.53855 0.59189 1.02950 1.11082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.30451112D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36063 -0.28599 -0.12327 0.04305 0.00558 Iteration 1 RMS(Cart)= 0.00220339 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79314 0.00001 -0.00001 -0.00002 -0.00002 2.79312 R2 2.79824 0.00005 -0.00009 0.00015 0.00006 2.79830 R3 3.10285 0.00007 0.00025 0.00022 0.00047 3.10332 R4 2.06979 -0.00002 -0.00001 -0.00016 -0.00017 2.06962 R5 2.56136 0.00001 -0.00002 -0.00002 -0.00004 2.56132 R6 2.04795 -0.00001 -0.00009 0.00004 -0.00005 2.04790 R7 2.67585 0.00007 0.00003 0.00015 0.00018 2.67603 R8 2.04477 0.00001 -0.00003 0.00005 0.00002 2.04479 R9 2.64141 -0.00007 -0.00007 -0.00009 -0.00015 2.64125 R10 2.05045 -0.00004 0.00005 -0.00013 -0.00007 2.05038 R11 2.59589 0.00014 0.00011 0.00013 0.00024 2.59613 R12 2.04450 0.00002 -0.00005 0.00007 0.00003 2.04452 R13 3.49738 -0.00014 -0.00025 -0.00029 -0.00054 3.49685 R14 2.26733 0.00022 0.00035 -0.00004 0.00030 2.26763 R15 2.26998 -0.00001 0.00016 -0.00021 -0.00005 2.26994 A1 2.03538 -0.00005 0.00017 -0.00026 -0.00009 2.03529 A2 1.83788 0.00003 -0.00039 -0.00003 -0.00042 1.83746 A3 1.92640 0.00007 0.00098 0.00060 0.00158 1.92798 A4 1.97155 0.00001 -0.00081 -0.00015 -0.00096 1.97060 A5 1.92620 -0.00000 0.00038 -0.00001 0.00036 1.92656 A6 1.74277 -0.00005 -0.00045 -0.00010 -0.00055 1.74222 A7 2.11321 0.00004 -0.00008 0.00015 0.00006 2.11328 A8 2.03793 -0.00002 0.00030 -0.00022 0.00009 2.03802 A9 2.13189 -0.00002 -0.00023 0.00007 -0.00016 2.13173 A10 2.08238 0.00003 -0.00004 0.00011 0.00008 2.08246 A11 2.11000 0.00000 -0.00000 0.00004 0.00004 2.11005 A12 2.09063 -0.00003 0.00003 -0.00016 -0.00012 2.09051 A13 2.14804 -0.00004 0.00009 -0.00020 -0.00012 2.14792 A14 2.07267 0.00001 0.00001 0.00003 0.00003 2.07271 A15 2.06247 0.00002 -0.00009 0.00017 0.00008 2.06255 A16 2.08468 0.00001 -0.00002 0.00007 0.00005 2.08474 A17 2.09500 0.00001 0.00003 0.00004 0.00007 2.09507 A18 2.10348 -0.00002 -0.00001 -0.00011 -0.00012 2.10336 A19 2.10230 0.00001 -0.00013 0.00014 0.00001 2.10231 A20 2.06819 0.00011 0.00026 0.00006 0.00033 2.06851 A21 2.11244 -0.00012 -0.00013 -0.00018 -0.00032 2.11213 A22 2.03939 -0.00003 -0.00025 -0.00004 -0.00029 2.03910 A23 1.97134 -0.00007 0.00038 -0.00038 -0.00000 1.97134 A24 2.27230 0.00010 -0.00014 0.00044 0.00029 2.27259 D1 -0.00038 -0.00000 -0.00182 0.00002 -0.00180 -0.00218 D2 -3.12379 0.00000 -0.00140 0.00029 -0.00111 -3.12489 D3 2.20090 -0.00000 -0.00307 -0.00039 -0.00347 2.19743 D4 -0.92251 0.00000 -0.00265 -0.00012 -0.00277 -0.92528 D5 -2.21634 -0.00001 -0.00338 -0.00029 -0.00367 -2.22001 D6 0.94343 -0.00001 -0.00295 -0.00001 -0.00297 0.94047 D7 0.01242 0.00001 0.00063 0.00078 0.00141 0.01383 D8 -3.10515 0.00000 0.00052 0.00011 0.00063 -3.10452 D9 -2.12046 0.00000 0.00172 0.00116 0.00288 -2.11758 D10 1.04516 -0.00000 0.00161 0.00049 0.00210 1.04726 D11 2.22848 0.00006 0.00249 0.00138 0.00387 2.23236 D12 -0.88908 0.00005 0.00238 0.00071 0.00309 -0.88599 D13 -2.01189 0.00003 0.00473 -0.00016 0.00457 -2.00732 D14 1.11268 0.00005 0.00371 0.00084 0.00456 1.11724 D15 0.22819 -0.00001 0.00412 -0.00062 0.00349 0.23168 D16 -2.93043 0.00001 0.00311 0.00038 0.00348 -2.92695 D17 2.27378 -0.00003 0.00396 -0.00076 0.00321 2.27699 D18 -0.88483 -0.00002 0.00295 0.00025 0.00319 -0.88164 D19 -0.02025 -0.00000 0.00149 -0.00022 0.00127 -0.01898 D20 3.14125 0.00001 0.00160 -0.00011 0.00149 -3.14045 D21 3.10217 -0.00001 0.00105 -0.00051 0.00054 3.10271 D22 -0.01952 0.00001 0.00116 -0.00041 0.00076 -0.01876 D23 0.03101 -0.00001 0.00006 -0.00036 -0.00031 0.03070 D24 -3.10877 0.00002 -0.00099 0.00147 0.00048 -3.10829 D25 -3.13027 -0.00002 -0.00005 -0.00046 -0.00052 -3.13079 D26 0.01314 0.00001 -0.00110 0.00137 0.00027 0.01341 D27 -0.01891 0.00001 -0.00124 0.00116 -0.00007 -0.01899 D28 3.11586 0.00001 -0.00122 0.00103 -0.00019 3.11568 D29 3.12087 -0.00002 -0.00020 -0.00066 -0.00086 3.12001 D30 -0.02753 -0.00001 -0.00018 -0.00079 -0.00098 -0.02851 D31 -0.00314 -0.00001 0.00082 -0.00134 -0.00053 -0.00366 D32 3.11382 -0.00000 0.00094 -0.00065 0.00029 3.11410 D33 -3.13788 -0.00002 0.00080 -0.00121 -0.00041 -3.13829 D34 -0.02093 -0.00001 0.00092 -0.00052 0.00040 -0.02053 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.010029 0.001800 NO RMS Displacement 0.002204 0.001200 NO Predicted change in Energy=-6.510029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032490 0.031798 0.010412 2 6 0 0.009656 -0.020705 1.487357 3 6 0 1.159157 -0.017729 2.205502 4 6 0 2.401164 0.013225 1.525959 5 6 0 2.507360 0.077260 0.133780 6 6 0 1.366007 0.089991 -0.630758 7 35 0 1.454883 0.217475 -2.474673 8 1 0 3.482095 0.122811 -0.333506 9 1 0 3.315916 -0.016305 2.108721 10 1 0 1.138969 -0.057313 3.286648 11 1 0 -0.964415 -0.079489 1.958681 12 7 0 -0.857934 -1.257107 -0.482241 13 8 0 -0.277671 -2.118167 -1.083758 14 8 0 -2.010787 -1.183241 -0.153071 15 1 0 -0.601710 0.847105 -0.353620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478055 0.000000 3 C 2.467844 1.355394 0.000000 4 C 2.812089 2.392061 1.416093 0.000000 5 C 2.478360 2.842586 2.473602 1.397691 0.000000 6 C 1.480794 2.517609 2.845832 2.393506 1.373815 7 Br 2.869377 4.224109 4.695403 4.116093 2.816273 8 H 3.467901 3.923516 3.444177 2.153608 1.081915 9 H 3.896935 3.364145 2.158930 1.085013 2.136097 10 H 3.459185 2.124650 1.082059 2.167519 3.439649 11 H 2.191337 1.083705 2.138760 3.394550 3.925310 12 N 1.642206 2.482080 3.581715 4.033402 3.672223 13 O 2.432233 3.330546 4.158791 4.304603 3.749492 14 O 2.382862 2.850383 4.119446 4.869907 4.699447 15 H 1.095195 2.125102 3.224545 3.639426 3.239835 6 7 8 9 10 6 C 0.000000 7 Br 1.850452 0.000000 8 H 2.137116 2.950110 0.000000 9 H 3.364251 4.952332 2.451823 0.000000 10 H 3.926744 5.776515 4.316040 2.475539 0.000000 11 H 3.487805 5.059231 5.006646 4.283426 2.487612 12 N 2.604351 3.390177 4.556550 5.066922 4.430762 13 O 2.789775 3.223602 4.440799 5.246294 5.035319 14 O 3.640336 4.400308 5.648901 5.903491 4.797952 15 H 2.126484 3.020741 4.147586 4.707057 4.135152 11 12 13 14 15 11 H 0.000000 12 N 2.712236 0.000000 13 O 3.726158 1.199980 0.000000 14 O 2.602433 1.201199 2.178062 0.000000 15 H 2.517313 2.123653 3.070983 2.479521 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819611 0.298046 0.578885 2 6 0 -2.216503 -0.184130 0.549774 3 6 0 -2.520226 -1.421250 0.086764 4 6 0 -1.482598 -2.254392 -0.397513 5 6 0 -0.136615 -1.877785 -0.391446 6 6 0 0.215472 -0.637221 0.082266 7 35 0 1.988040 -0.110410 0.150422 8 1 0 0.619143 -2.563055 -0.751689 9 1 0 -1.739628 -3.230708 -0.795001 10 1 0 -3.544054 -1.770805 0.065825 11 1 0 -2.977810 0.504184 0.897698 12 7 0 -0.836849 1.723705 -0.236002 13 8 0 -0.217669 1.768120 -1.262936 14 8 0 -1.502457 2.564507 0.305197 15 1 0 -0.559616 0.658188 1.579960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2714324 0.8462925 0.5592471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.4069913594 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.86D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000194 -0.000234 -0.000310 Ang= 0.05 deg. 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) = -3010.68882388 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000019019 0.000145613 0.000049055 2 6 0.000037750 -0.000015569 -0.000016319 3 6 -0.000052946 0.000001978 0.000003461 4 6 0.000066369 -0.000009037 -0.000028614 5 6 0.000045609 -0.000007637 0.000051809 6 6 -0.000041089 0.000028863 -0.000041417 7 35 0.000013387 0.000010059 0.000027375 8 1 0.000004846 -0.000018018 -0.000010376 9 1 -0.000016516 0.000003799 -0.000003362 10 1 0.000006355 0.000014119 0.000005608 11 1 -0.000009503 -0.000011960 0.000001592 12 7 -0.000142569 -0.000139530 -0.000007433 13 8 0.000007948 0.000005161 -0.000006415 14 8 0.000088020 0.000027701 -0.000010127 15 1 0.000011358 -0.000035542 -0.000014838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145613 RMS 0.000046089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115657 RMS 0.000023218 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -8.00D-07 DEPred=-6.51D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.36D-02 DXMaxT set to 1.92D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00185 0.00497 0.01539 0.01854 0.02065 Eigenvalues --- 0.02194 0.02451 0.02489 0.02732 0.03786 Eigenvalues --- 0.05343 0.07070 0.07617 0.15488 0.15927 Eigenvalues --- 0.16004 0.16012 0.18365 0.19515 0.19621 Eigenvalues --- 0.21982 0.22406 0.23291 0.24175 0.28301 Eigenvalues --- 0.29361 0.31680 0.33433 0.33736 0.35878 Eigenvalues --- 0.35890 0.36309 0.37173 0.41530 0.42921 Eigenvalues --- 0.53337 0.59145 1.06217 1.10069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.29846491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46142 -0.32634 -0.19079 0.04813 0.00517 RFO-DIIS coefs: 0.00240 Iteration 1 RMS(Cart)= 0.00096273 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79312 -0.00001 0.00006 -0.00016 -0.00011 2.79301 R2 2.79830 0.00003 0.00013 -0.00011 0.00001 2.79831 R3 3.10332 0.00012 0.00009 0.00059 0.00068 3.10400 R4 2.06962 -0.00003 -0.00002 -0.00011 -0.00013 2.06949 R5 2.56132 -0.00000 -0.00005 0.00000 -0.00005 2.56128 R6 2.04790 0.00001 -0.00004 0.00006 0.00001 2.04792 R7 2.67603 0.00004 0.00012 0.00003 0.00015 2.67618 R8 2.04479 0.00001 0.00002 -0.00001 0.00001 2.04481 R9 2.64125 -0.00003 -0.00011 -0.00001 -0.00012 2.64113 R10 2.05038 -0.00002 -0.00006 0.00001 -0.00005 2.05033 R11 2.59613 0.00006 0.00019 -0.00001 0.00018 2.59631 R12 2.04452 0.00001 0.00003 -0.00000 0.00002 2.04454 R13 3.49685 -0.00003 -0.00029 0.00008 -0.00021 3.49664 R14 2.26763 0.00000 0.00015 -0.00010 0.00005 2.26768 R15 2.26994 -0.00009 -0.00001 -0.00012 -0.00013 2.26981 A1 2.03529 -0.00002 -0.00011 0.00001 -0.00009 2.03520 A2 1.83746 -0.00001 0.00010 -0.00034 -0.00024 1.83722 A3 1.92798 0.00002 0.00084 -0.00010 0.00075 1.92873 A4 1.97060 0.00002 -0.00029 -0.00011 -0.00040 1.97020 A5 1.92656 0.00000 -0.00009 0.00032 0.00023 1.92679 A6 1.74222 -0.00001 -0.00050 0.00021 -0.00030 1.74192 A7 2.11328 0.00002 0.00009 -0.00002 0.00007 2.11335 A8 2.03802 -0.00001 -0.00001 -0.00000 -0.00001 2.03801 A9 2.13173 -0.00001 -0.00009 0.00002 -0.00007 2.13166 A10 2.08246 0.00001 0.00005 -0.00000 0.00005 2.08251 A11 2.11005 0.00000 0.00002 0.00000 0.00003 2.11007 A12 2.09051 -0.00001 -0.00008 -0.00000 -0.00008 2.09043 A13 2.14792 -0.00001 -0.00013 0.00002 -0.00010 2.14782 A14 2.07271 0.00000 0.00003 -0.00004 -0.00001 2.07270 A15 2.06255 0.00001 0.00010 0.00001 0.00011 2.06266 A16 2.08474 -0.00000 0.00012 -0.00013 -0.00000 2.08474 A17 2.09507 0.00001 0.00006 0.00004 0.00010 2.09517 A18 2.10336 -0.00000 -0.00019 0.00009 -0.00010 2.10326 A19 2.10231 0.00001 -0.00005 0.00011 0.00005 2.10236 A20 2.06851 0.00002 0.00037 -0.00026 0.00012 2.06863 A21 2.11213 -0.00003 -0.00031 0.00015 -0.00016 2.11197 A22 2.03910 0.00001 -0.00015 0.00009 -0.00005 2.03905 A23 1.97134 -0.00005 -0.00018 0.00004 -0.00013 1.97120 A24 2.27259 0.00003 0.00033 -0.00014 0.00019 2.27278 D1 -0.00218 0.00000 -0.00102 0.00033 -0.00069 -0.00287 D2 -3.12489 0.00000 -0.00071 0.00029 -0.00042 -3.12531 D3 2.19743 0.00001 -0.00139 -0.00008 -0.00147 2.19596 D4 -0.92528 0.00000 -0.00108 -0.00012 -0.00120 -0.92649 D5 -2.22001 0.00000 -0.00158 -0.00005 -0.00162 -2.22163 D6 0.94047 -0.00000 -0.00127 -0.00009 -0.00136 0.93911 D7 0.01383 0.00001 0.00132 -0.00007 0.00125 0.01508 D8 -3.10452 0.00000 0.00067 -0.00009 0.00058 -3.10394 D9 -2.11758 0.00002 0.00151 0.00048 0.00199 -2.11558 D10 1.04726 0.00001 0.00086 0.00046 0.00132 1.04858 D11 2.23236 0.00002 0.00234 0.00010 0.00244 2.23480 D12 -0.88599 0.00001 0.00169 0.00008 0.00177 -0.88423 D13 -2.00732 0.00001 0.00077 0.00020 0.00097 -2.00634 D14 1.11724 0.00001 0.00111 -0.00017 0.00095 1.11819 D15 0.23168 -0.00001 0.00052 -0.00011 0.00041 0.23209 D16 -2.92695 -0.00001 0.00087 -0.00048 0.00038 -2.92656 D17 2.27699 -0.00001 0.00001 0.00033 0.00035 2.27733 D18 -0.88164 -0.00000 0.00036 -0.00004 0.00032 -0.88131 D19 -0.01898 -0.00001 0.00017 -0.00034 -0.00017 -0.01914 D20 -3.14045 -0.00001 0.00052 -0.00045 0.00008 -3.14037 D21 3.10271 -0.00001 -0.00015 -0.00030 -0.00045 3.10226 D22 -0.01876 -0.00001 0.00020 -0.00040 -0.00020 -0.01896 D23 0.03070 0.00001 0.00045 0.00010 0.00054 0.03125 D24 -3.10829 0.00001 0.00026 0.00007 0.00033 -3.10796 D25 -3.13079 0.00001 0.00010 0.00020 0.00030 -3.13048 D26 0.01341 0.00000 -0.00009 0.00018 0.00009 0.01350 D27 -0.01899 0.00000 -0.00014 0.00016 0.00002 -0.01897 D28 3.11568 0.00001 -0.00037 0.00030 -0.00007 3.11561 D29 3.12001 0.00001 0.00006 0.00018 0.00024 3.12025 D30 -0.02851 0.00001 -0.00018 0.00033 0.00015 -0.02836 D31 -0.00366 -0.00001 -0.00078 -0.00016 -0.00093 -0.00459 D32 3.11410 -0.00000 -0.00010 -0.00014 -0.00024 3.11386 D33 -3.13829 -0.00001 -0.00054 -0.00030 -0.00084 -3.13913 D34 -0.02053 -0.00001 0.00014 -0.00029 -0.00015 -0.02068 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003420 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-1.644053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032190 0.032547 0.010419 2 6 0 0.009511 -0.019907 1.487312 3 6 0 1.159033 -0.017542 2.205379 4 6 0 2.401126 0.012515 1.525789 5 6 0 2.507211 0.076892 0.133681 6 6 0 1.365698 0.090911 -0.630768 7 35 0 1.454744 0.219285 -2.474502 8 1 0 3.481892 0.121791 -0.333806 9 1 0 3.315833 -0.017812 2.108533 10 1 0 1.138915 -0.057164 3.286531 11 1 0 -0.964532 -0.078411 1.958747 12 7 0 -0.857331 -1.257589 -0.481843 13 8 0 -0.276116 -2.118725 -1.082380 14 8 0 -2.010313 -1.184083 -0.153298 15 1 0 -0.602683 0.846902 -0.354361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477998 0.000000 3 C 2.467819 1.355369 0.000000 4 C 2.812224 2.392144 1.416171 0.000000 5 C 2.478485 2.842568 2.473547 1.397627 0.000000 6 C 1.480801 2.517496 2.845734 2.393531 1.373910 7 Br 2.869384 4.223966 4.695191 4.115910 2.816129 8 H 3.467982 3.923516 3.444205 2.153622 1.081926 9 H 3.897041 3.364177 2.158973 1.084988 2.136090 10 H 3.459161 2.124648 1.082065 2.167544 3.439574 11 H 2.191288 1.083712 2.138705 3.394609 3.925300 12 N 1.642565 2.482105 3.581146 4.032529 3.671491 13 O 2.432536 3.330156 4.157401 4.302598 3.747858 14 O 2.383025 2.850718 4.119336 4.869493 4.698982 15 H 1.095127 2.125535 3.225395 3.640609 3.240762 6 7 8 9 10 6 C 0.000000 7 Br 1.850342 0.000000 8 H 2.137152 2.949817 0.000000 9 H 3.364315 4.952179 2.451954 0.000000 10 H 3.926651 5.776303 4.316064 2.475521 0.000000 11 H 3.487725 5.059171 5.006652 4.283413 2.487559 12 N 2.604321 3.390802 4.555597 5.065806 4.430199 13 O 2.789623 3.224930 4.438795 5.243839 5.033858 14 O 3.640197 4.400460 5.648204 5.902872 4.797916 15 H 2.126604 3.020250 4.148489 4.708327 4.136012 11 12 13 14 15 11 H 0.000000 12 N 2.712643 0.000000 13 O 3.726291 1.200004 0.000000 14 O 2.603248 1.201129 2.178116 0.000000 15 H 2.517460 2.123671 3.071091 2.479263 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819450 0.297747 0.579694 2 6 0 -2.215948 -0.185433 0.551253 3 6 0 -2.519162 -1.422429 0.087650 4 6 0 -1.481342 -2.254560 -0.398178 5 6 0 -0.135642 -1.877171 -0.392431 6 6 0 0.215986 -0.636846 0.082522 7 35 0 1.988281 -0.109483 0.150534 8 1 0 0.620420 -2.561546 -0.753770 9 1 0 -1.738095 -3.230627 -0.796387 10 1 0 -3.542772 -1.772669 0.067154 11 1 0 -2.977549 0.502179 0.899946 12 7 0 -0.838289 1.723080 -0.236450 13 8 0 -0.220322 1.766912 -1.264169 14 8 0 -1.503638 2.563848 0.304965 15 1 0 -0.558791 0.659098 1.580086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2715555 0.8460975 0.5593236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.3981037056 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.86D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000038 -0.000084 -0.000282 Ang= 0.03 deg. 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) = -3010.68882412 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000041625 0.000135893 -0.000011993 2 6 -0.000005771 -0.000001702 -0.000004017 3 6 0.000000182 -0.000015633 0.000004501 4 6 -0.000000050 0.000012688 0.000000652 5 6 0.000002758 -0.000000066 -0.000014917 6 6 0.000020269 -0.000012517 0.000042538 7 35 -0.000006153 0.000011919 -0.000016276 8 1 0.000000663 -0.000009580 0.000000749 9 1 -0.000002243 -0.000002199 0.000001817 10 1 0.000001348 0.000011959 0.000000503 11 1 -0.000005129 -0.000006954 0.000002724 12 7 -0.000069219 -0.000173020 -0.000028173 13 8 -0.000033895 0.000048657 0.000019439 14 8 0.000052063 0.000013406 -0.000010363 15 1 0.000003552 -0.000012851 0.000012819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173020 RMS 0.000038575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119987 RMS 0.000018455 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -2.34D-07 DEPred=-1.64D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.66D-03 DXMaxT set to 1.92D+00 ITU= 0 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00191 0.00382 0.01425 0.01769 0.02069 Eigenvalues --- 0.02157 0.02406 0.02545 0.02764 0.03459 Eigenvalues --- 0.05477 0.07366 0.07789 0.15270 0.15833 Eigenvalues --- 0.16008 0.16013 0.17792 0.19355 0.19919 Eigenvalues --- 0.21784 0.22045 0.23025 0.24673 0.28208 Eigenvalues --- 0.29633 0.32856 0.33456 0.33739 0.35755 Eigenvalues --- 0.35890 0.36411 0.36865 0.41578 0.43707 Eigenvalues --- 0.55118 0.59269 1.05421 1.13126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.13492778D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.13910 -1.15954 -0.05521 0.07565 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086328 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79301 0.00000 -0.00016 0.00009 -0.00007 2.79294 R2 2.79831 0.00000 0.00000 -0.00008 -0.00008 2.79823 R3 3.10400 0.00012 0.00076 0.00032 0.00108 3.10507 R4 2.06949 -0.00002 -0.00012 -0.00000 -0.00012 2.06937 R5 2.56128 0.00000 -0.00004 0.00001 -0.00003 2.56125 R6 2.04792 0.00001 0.00003 -0.00002 0.00001 2.04793 R7 2.67618 0.00000 0.00016 -0.00007 0.00010 2.67627 R8 2.04481 0.00000 0.00001 -0.00001 0.00000 2.04481 R9 2.64113 0.00001 -0.00014 0.00008 -0.00007 2.64107 R10 2.05033 -0.00000 -0.00006 0.00004 -0.00002 2.05031 R11 2.59631 -0.00001 0.00022 -0.00011 0.00011 2.59642 R12 2.04454 -0.00000 0.00003 -0.00002 0.00001 2.04455 R13 3.49664 0.00002 -0.00024 0.00020 -0.00004 3.49660 R14 2.26768 -0.00006 0.00000 -0.00005 -0.00005 2.26763 R15 2.26981 -0.00005 -0.00015 -0.00000 -0.00016 2.26965 A1 2.03520 -0.00000 -0.00011 0.00007 -0.00004 2.03516 A2 1.83722 -0.00002 -0.00017 -0.00012 -0.00029 1.83693 A3 1.92873 -0.00000 0.00066 -0.00009 0.00057 1.92930 A4 1.97020 0.00001 -0.00028 -0.00013 -0.00040 1.96979 A5 1.92679 0.00001 0.00019 0.00021 0.00041 1.92720 A6 1.74192 0.00000 -0.00034 0.00003 -0.00030 1.74162 A7 2.11335 -0.00000 0.00009 -0.00006 0.00003 2.11337 A8 2.03801 0.00000 -0.00004 0.00007 0.00003 2.03804 A9 2.13166 0.00000 -0.00005 -0.00001 -0.00006 2.13160 A10 2.08251 0.00000 0.00006 -0.00004 0.00002 2.08253 A11 2.11007 0.00000 0.00003 0.00001 0.00003 2.11011 A12 2.09043 -0.00000 -0.00009 0.00003 -0.00006 2.09037 A13 2.14782 0.00000 -0.00013 0.00008 -0.00004 2.14778 A14 2.07270 -0.00000 -0.00001 -0.00003 -0.00004 2.07265 A15 2.06266 0.00000 0.00014 -0.00005 0.00009 2.06275 A16 2.08474 -0.00001 -0.00001 -0.00004 -0.00004 2.08469 A17 2.09517 0.00000 0.00012 -0.00003 0.00009 2.09526 A18 2.10326 0.00001 -0.00011 0.00006 -0.00005 2.10321 A19 2.10236 0.00001 0.00007 -0.00001 0.00006 2.10242 A20 2.06863 -0.00002 0.00013 -0.00015 -0.00002 2.06861 A21 2.11197 0.00001 -0.00019 0.00015 -0.00004 2.11193 A22 2.03905 0.00002 -0.00000 -0.00005 -0.00006 2.03899 A23 1.97120 -0.00003 -0.00020 -0.00001 -0.00021 1.97099 A24 2.27278 0.00001 0.00020 0.00007 0.00027 2.27305 D1 -0.00287 0.00000 -0.00039 -0.00009 -0.00048 -0.00335 D2 -3.12531 0.00000 -0.00012 -0.00003 -0.00015 -3.12546 D3 2.19596 0.00000 -0.00098 -0.00030 -0.00128 2.19468 D4 -0.92649 0.00000 -0.00070 -0.00024 -0.00095 -0.92743 D5 -2.22163 -0.00000 -0.00118 -0.00036 -0.00154 -2.22317 D6 0.93911 -0.00000 -0.00090 -0.00030 -0.00121 0.93791 D7 0.01508 -0.00000 0.00123 -0.00024 0.00099 0.01607 D8 -3.10394 0.00000 0.00062 0.00015 0.00077 -3.10317 D9 -2.11558 0.00001 0.00179 -0.00002 0.00177 -2.11381 D10 1.04858 0.00002 0.00118 0.00037 0.00155 1.05013 D11 2.23480 -0.00000 0.00224 -0.00012 0.00213 2.23692 D12 -0.88423 0.00000 0.00164 0.00027 0.00191 -0.88232 D13 -2.00634 -0.00001 0.00025 -0.00050 -0.00025 -2.00659 D14 1.11819 0.00000 0.00028 -0.00031 -0.00003 1.11816 D15 0.23209 -0.00002 -0.00020 -0.00059 -0.00080 0.23129 D16 -2.92656 -0.00000 -0.00018 -0.00040 -0.00058 -2.92714 D17 2.27733 -0.00000 -0.00028 -0.00038 -0.00066 2.27667 D18 -0.88131 0.00001 -0.00026 -0.00018 -0.00044 -0.88176 D19 -0.01914 -0.00000 -0.00048 0.00034 -0.00014 -0.01929 D20 -3.14037 -0.00001 -0.00015 0.00009 -0.00006 -3.14043 D21 3.10226 -0.00000 -0.00077 0.00028 -0.00049 3.10177 D22 -0.01896 -0.00001 -0.00043 0.00003 -0.00041 -0.01937 D23 0.03125 -0.00000 0.00060 -0.00028 0.00031 0.03156 D24 -3.10796 0.00000 0.00061 -0.00022 0.00038 -3.10757 D25 -3.13048 0.00000 0.00027 -0.00004 0.00023 -3.13025 D26 0.01350 0.00001 0.00028 0.00002 0.00030 0.01380 D27 -0.01897 0.00000 0.00025 -0.00004 0.00021 -0.01876 D28 3.11561 0.00001 0.00015 -0.00008 0.00007 3.11568 D29 3.12025 0.00000 0.00024 -0.00010 0.00014 3.12039 D30 -0.02836 0.00000 0.00014 -0.00014 0.00000 -0.02836 D31 -0.00459 -0.00000 -0.00116 0.00030 -0.00086 -0.00546 D32 3.11386 -0.00001 -0.00053 -0.00010 -0.00064 3.11322 D33 -3.13913 -0.00000 -0.00106 0.00033 -0.00073 -3.13986 D34 -0.02068 -0.00001 -0.00043 -0.00007 -0.00050 -0.02118 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003391 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-1.049674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032039 0.033255 0.010380 2 6 0 0.009377 -0.019106 1.487241 3 6 0 1.158889 -0.017259 2.205295 4 6 0 2.401056 0.011984 1.525699 5 6 0 2.507140 0.076422 0.133629 6 6 0 1.365530 0.091570 -0.630755 7 35 0 1.454573 0.221079 -2.474390 8 1 0 3.481799 0.120613 -0.333978 9 1 0 3.315699 -0.019120 2.108482 10 1 0 1.138789 -0.056757 3.286455 11 1 0 -0.964659 -0.077434 1.958727 12 7 0 -0.856835 -1.258190 -0.481517 13 8 0 -0.275031 -2.118872 -1.082082 14 8 0 -2.009692 -1.185294 -0.152704 15 1 0 -0.603496 0.846716 -0.355047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477963 0.000000 3 C 2.467792 1.355353 0.000000 4 C 2.812274 2.392190 1.416223 0.000000 5 C 2.478543 2.842571 2.473532 1.397592 0.000000 6 C 1.480761 2.517400 2.845650 2.393520 1.373967 7 Br 2.869313 4.223837 4.695071 4.115854 2.816129 8 H 3.468005 3.923528 3.444246 2.153649 1.081929 9 H 3.897076 3.364180 2.158983 1.084977 2.136105 10 H 3.459142 2.124655 1.082067 2.167557 3.439539 11 H 2.191282 1.083719 2.138661 3.394635 3.925307 12 N 1.643135 2.482269 3.580784 4.031887 3.670956 13 O 2.432986 3.330364 4.156892 4.301455 3.746698 14 O 2.383302 2.850624 4.118783 4.868800 4.698477 15 H 1.095061 2.125861 3.226113 3.641608 3.241637 6 7 8 9 10 6 C 0.000000 7 Br 1.850322 0.000000 8 H 2.137175 2.949763 0.000000 9 H 3.364347 4.952192 2.452086 0.000000 10 H 3.926569 5.776179 4.316096 2.475474 0.000000 11 H 3.487658 5.059082 5.006666 4.283373 2.487525 12 N 2.604425 3.391517 4.554845 5.064922 4.429850 13 O 2.789479 3.225744 4.437198 5.242328 5.033420 14 O 3.640198 4.401050 5.647542 5.901925 4.797327 15 H 2.126810 3.019716 4.149374 4.709430 4.136708 11 12 13 14 15 11 H 0.000000 12 N 2.713043 0.000000 13 O 3.726872 1.199978 0.000000 14 O 2.603381 1.201046 2.178155 0.000000 15 H 2.517546 2.123865 3.071023 2.479394 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819228 0.297337 0.580394 2 6 0 -2.215424 -0.186649 0.552634 3 6 0 -2.518258 -1.423502 0.088450 4 6 0 -1.480317 -2.254705 -0.398856 5 6 0 -0.134850 -1.876607 -0.393653 6 6 0 0.216411 -0.636560 0.082459 7 35 0 1.988525 -0.108696 0.150724 8 1 0 0.621406 -2.560154 -0.756161 9 1 0 -1.736907 -3.230491 -0.797828 10 1 0 -3.541665 -1.774370 0.068503 11 1 0 -2.977248 0.500375 0.902020 12 7 0 -0.839603 1.722652 -0.236889 13 8 0 -0.221898 1.766382 -1.264740 14 8 0 -1.505446 2.562967 0.304437 15 1 0 -0.558006 0.659752 1.580183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2716776 0.8458843 0.5593563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.3809066592 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.86D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000046 -0.000253 Ang= -0.03 deg. 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) = -3010.68882428 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000075040 0.000092846 -0.000019441 2 6 -0.000033895 0.000001830 -0.000011026 3 6 0.000043477 -0.000011900 0.000000527 4 6 -0.000037441 0.000002330 0.000027030 5 6 -0.000030637 0.000001249 -0.000056071 6 6 0.000047151 -0.000004841 0.000076864 7 35 -0.000010613 0.000003010 -0.000028690 8 1 0.000001069 0.000000318 0.000008182 9 1 0.000006149 0.000002524 0.000000997 10 1 -0.000002026 0.000004419 -0.000001802 11 1 -0.000001120 0.000001443 0.000000485 12 7 -0.000000299 -0.000140469 -0.000044743 13 8 -0.000062020 0.000057358 0.000035883 14 8 0.000006735 -0.000010121 -0.000007395 15 1 -0.000001572 0.000000004 0.000019200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140469 RMS 0.000037751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107666 RMS 0.000019517 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -1.66D-07 DEPred=-1.05D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.35D-03 DXMaxT set to 1.92D+00 ITU= 0 0 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00187 0.00290 0.01442 0.01780 0.02064 Eigenvalues --- 0.02204 0.02380 0.02530 0.02816 0.03236 Eigenvalues --- 0.05366 0.07254 0.07924 0.14197 0.15728 Eigenvalues --- 0.16007 0.16024 0.16561 0.18902 0.19712 Eigenvalues --- 0.21426 0.22074 0.22775 0.23713 0.28178 Eigenvalues --- 0.29656 0.33001 0.33455 0.34090 0.35646 Eigenvalues --- 0.35890 0.36454 0.36684 0.41492 0.44997 Eigenvalues --- 0.58380 0.59224 1.02520 1.16728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.66888130D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.24043 -1.56278 0.32236 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078903 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79294 -0.00000 -0.00005 -0.00006 -0.00010 2.79284 R2 2.79823 -0.00001 -0.00010 -0.00005 -0.00014 2.79809 R3 3.10507 0.00011 0.00112 0.00035 0.00146 3.10654 R4 2.06937 -0.00001 -0.00011 -0.00001 -0.00012 2.06924 R5 2.56125 0.00002 -0.00002 0.00005 0.00003 2.56128 R6 2.04793 0.00000 0.00001 -0.00000 0.00001 2.04794 R7 2.67627 -0.00003 0.00007 -0.00007 0.00001 2.67628 R8 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 R9 2.64107 0.00002 -0.00004 0.00004 -0.00001 2.64106 R10 2.05031 0.00001 -0.00001 0.00000 -0.00001 2.05030 R11 2.59642 -0.00004 0.00007 -0.00006 0.00001 2.59643 R12 2.04455 -0.00000 -0.00000 0.00000 0.00000 2.04455 R13 3.49660 0.00003 0.00002 0.00004 0.00006 3.49666 R14 2.26763 -0.00009 -0.00008 -0.00006 -0.00014 2.26749 R15 2.26965 -0.00001 -0.00015 0.00001 -0.00014 2.26951 A1 2.03516 0.00001 -0.00002 0.00002 -0.00000 2.03516 A2 1.83693 -0.00002 -0.00028 -0.00006 -0.00035 1.83658 A3 1.92930 -0.00001 0.00047 -0.00008 0.00039 1.92969 A4 1.96979 0.00001 -0.00037 0.00013 -0.00025 1.96955 A5 1.92720 0.00000 0.00043 0.00003 0.00046 1.92765 A6 1.74162 0.00000 -0.00028 -0.00005 -0.00033 1.74129 A7 2.11337 -0.00001 0.00001 -0.00002 -0.00001 2.11336 A8 2.03804 0.00000 0.00004 -0.00000 0.00004 2.03808 A9 2.13160 0.00000 -0.00005 0.00002 -0.00003 2.13157 A10 2.08253 -0.00000 0.00001 -0.00000 0.00001 2.08254 A11 2.11011 0.00000 0.00003 -0.00001 0.00003 2.11013 A12 2.09037 0.00000 -0.00004 0.00001 -0.00003 2.09034 A13 2.14778 0.00001 -0.00002 0.00000 -0.00002 2.14776 A14 2.07265 -0.00000 -0.00005 0.00003 -0.00002 2.07263 A15 2.06275 -0.00001 0.00007 -0.00004 0.00004 2.06279 A16 2.08469 -0.00000 -0.00005 -0.00002 -0.00007 2.08463 A17 2.09526 -0.00001 0.00008 -0.00005 0.00003 2.09529 A18 2.10321 0.00001 -0.00003 0.00007 0.00004 2.10324 A19 2.10242 0.00001 0.00006 0.00002 0.00008 2.10250 A20 2.06861 -0.00002 -0.00007 -0.00003 -0.00010 2.06851 A21 2.11193 0.00002 0.00001 0.00002 0.00003 2.11196 A22 2.03899 0.00002 -0.00005 0.00007 0.00002 2.03901 A23 1.97099 0.00000 -0.00022 0.00004 -0.00018 1.97081 A24 2.27305 -0.00002 0.00028 -0.00011 0.00017 2.27322 D1 -0.00335 -0.00000 -0.00037 -0.00013 -0.00050 -0.00385 D2 -3.12546 -0.00000 -0.00005 -0.00022 -0.00027 -3.12573 D3 2.19468 0.00001 -0.00111 -0.00000 -0.00111 2.19357 D4 -0.92743 0.00000 -0.00079 -0.00009 -0.00088 -0.92831 D5 -2.22317 -0.00000 -0.00138 -0.00012 -0.00150 -2.22466 D6 0.93791 -0.00000 -0.00106 -0.00020 -0.00126 0.93664 D7 0.01607 -0.00000 0.00083 0.00012 0.00095 0.01702 D8 -3.10317 -0.00000 0.00077 -0.00027 0.00050 -3.10267 D9 -2.11381 0.00001 0.00155 0.00009 0.00164 -2.11217 D10 1.05013 0.00001 0.00150 -0.00031 0.00119 1.05132 D11 2.23692 -0.00001 0.00185 0.00006 0.00191 2.23883 D12 -0.88232 -0.00001 0.00179 -0.00034 0.00146 -0.88086 D13 -2.00659 -0.00001 -0.00062 -0.00026 -0.00088 -2.00748 D14 1.11816 -0.00001 -0.00035 -0.00034 -0.00069 1.11748 D15 0.23129 -0.00001 -0.00112 -0.00020 -0.00132 0.22997 D16 -2.92714 -0.00000 -0.00084 -0.00028 -0.00112 -2.92826 D17 2.27667 0.00000 -0.00093 -0.00014 -0.00107 2.27560 D18 -0.88176 0.00001 -0.00065 -0.00022 -0.00087 -0.88263 D19 -0.01929 0.00000 -0.00012 0.00007 -0.00005 -0.01934 D20 -3.14043 -0.00000 -0.00010 0.00002 -0.00009 -3.14051 D21 3.10177 0.00000 -0.00046 0.00016 -0.00030 3.10147 D22 -0.01937 -0.00000 -0.00044 0.00011 -0.00033 -0.01970 D23 0.03156 -0.00000 0.00021 0.00000 0.00022 0.03177 D24 -3.10757 -0.00000 0.00037 -0.00016 0.00021 -3.10737 D25 -3.13025 0.00000 0.00019 0.00006 0.00025 -3.13000 D26 0.01380 0.00000 0.00035 -0.00011 0.00024 0.01404 D27 -0.01876 0.00000 0.00025 -0.00001 0.00024 -0.01852 D28 3.11568 0.00000 0.00011 -0.00002 0.00009 3.11577 D29 3.12039 0.00000 0.00009 0.00015 0.00025 3.12063 D30 -0.02836 0.00000 -0.00005 0.00015 0.00010 -0.02826 D31 -0.00546 0.00000 -0.00077 -0.00006 -0.00082 -0.00628 D32 3.11322 -0.00000 -0.00071 0.00035 -0.00036 3.11286 D33 -3.13986 0.00000 -0.00063 -0.00005 -0.00068 -3.14054 D34 -0.02118 0.00000 -0.00057 0.00036 -0.00022 -0.02139 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002714 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-8.030847D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032028 0.033945 0.010309 2 6 0 0.009272 -0.018354 1.487115 3 6 0 1.158771 -0.017034 2.205220 4 6 0 2.400986 0.011523 1.525673 5 6 0 2.507137 0.076047 0.133614 6 6 0 1.365492 0.092256 -0.630704 7 35 0 1.454465 0.222499 -2.474324 8 1 0 3.481821 0.119608 -0.334000 9 1 0 3.315573 -0.020199 2.108503 10 1 0 1.138639 -0.056405 3.286383 11 1 0 -0.964790 -0.076424 1.958589 12 7 0 -0.856500 -1.258838 -0.481286 13 8 0 -0.274466 -2.118874 -1.082405 14 8 0 -2.009093 -1.186731 -0.151646 15 1 0 -0.604158 0.846589 -0.355608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477907 0.000000 3 C 2.467749 1.355369 0.000000 4 C 2.812257 2.392211 1.416227 0.000000 5 C 2.478536 2.842570 2.473521 1.397590 0.000000 6 C 1.480684 2.517286 2.845549 2.393476 1.373972 7 Br 2.869196 4.223695 4.694992 4.115870 2.816187 8 H 3.467991 3.923531 3.444252 2.153665 1.081929 9 H 3.897052 3.364187 2.158972 1.084973 2.136122 10 H 3.459105 2.124684 1.082067 2.167541 3.439517 11 H 2.191260 1.083723 2.138660 3.394642 3.925309 12 N 1.643909 2.482532 3.580602 4.031491 3.670705 13 O 2.433637 3.330934 4.156967 4.301012 3.746158 14 O 2.383790 2.850340 4.118054 4.868060 4.698118 15 H 1.094997 2.126041 3.226702 3.642450 3.242411 6 7 8 9 10 6 C 0.000000 7 Br 1.850355 0.000000 8 H 2.137202 2.949872 0.000000 9 H 3.364330 4.952265 2.452143 0.000000 10 H 3.926466 5.776096 4.316093 2.475430 0.000000 11 H 3.487564 5.058939 5.006670 4.283356 2.487539 12 N 2.604810 3.392216 4.554431 5.064329 4.429645 13 O 2.789730 3.226247 4.436283 5.241632 5.033582 14 O 3.640485 4.401932 5.647116 5.900944 4.796446 15 H 2.127021 3.019334 4.150204 4.710356 4.137250 11 12 13 14 15 11 H 0.000000 12 N 2.713451 0.000000 13 O 3.727705 1.199903 0.000000 14 O 2.603159 1.200971 2.178103 0.000000 15 H 2.517442 2.124217 3.070977 2.479886 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818991 0.296782 0.581057 2 6 0 -2.214923 -0.187822 0.553823 3 6 0 -2.517450 -1.424518 0.088975 4 6 0 -1.479419 -2.254874 -0.399592 5 6 0 -0.134117 -1.876198 -0.394775 6 6 0 0.216799 -0.636490 0.082491 7 35 0 1.988750 -0.107978 0.150886 8 1 0 0.622259 -2.559052 -0.758334 9 1 0 -1.735832 -3.230424 -0.799245 10 1 0 -3.540684 -1.775916 0.069474 11 1 0 -2.976911 0.498661 0.903925 12 7 0 -0.840778 1.722397 -0.237223 13 8 0 -0.222810 1.766447 -1.264815 14 8 0 -1.507638 2.562024 0.303754 15 1 0 -0.557430 0.660121 1.580352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2717341 0.8456856 0.5593490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.3547634808 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.87D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000036 -0.000020 -0.000237 Ang= -0.03 deg. 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) = -3010.68882441 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000075516 0.000046999 -0.000003527 2 6 -0.000035235 0.000001562 -0.000008965 3 6 0.000049652 -0.000004135 -0.000003119 4 6 -0.000043913 -0.000000482 0.000034017 5 6 -0.000039571 0.000006906 -0.000056832 6 6 0.000038191 -0.000026647 0.000059046 7 35 -0.000008074 0.000001895 -0.000024879 8 1 -0.000000363 0.000009235 0.000008579 9 1 0.000009190 0.000001865 0.000000119 10 1 -0.000004775 -0.000003436 -0.000002394 11 1 0.000003466 0.000006205 0.000000422 12 7 0.000027954 -0.000103768 -0.000046644 13 8 -0.000039650 0.000055995 0.000031851 14 8 -0.000020914 0.000001798 0.000004079 15 1 -0.000011473 0.000006007 0.000008247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103768 RMS 0.000032142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075616 RMS 0.000015051 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -1.27D-07 DEPred=-8.03D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.31D-03 DXMaxT set to 1.92D+00 ITU= 0 0 0 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00183 0.00269 0.01508 0.01811 0.02045 Eigenvalues --- 0.02313 0.02399 0.02546 0.02829 0.02997 Eigenvalues --- 0.05503 0.07093 0.07804 0.11760 0.15606 Eigenvalues --- 0.16004 0.16025 0.16187 0.18688 0.19679 Eigenvalues --- 0.20283 0.22024 0.22712 0.23548 0.28197 Eigenvalues --- 0.29583 0.32133 0.33489 0.33995 0.35034 Eigenvalues --- 0.35890 0.35965 0.36716 0.41470 0.44485 Eigenvalues --- 0.55484 0.59207 1.01685 1.14855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.15063235D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.55968 -0.55968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040824 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79284 -0.00000 -0.00006 -0.00004 -0.00010 2.79274 R2 2.79809 -0.00002 -0.00008 -0.00008 -0.00017 2.79792 R3 3.10654 0.00006 0.00082 0.00021 0.00103 3.10757 R4 2.06924 0.00001 -0.00007 0.00002 -0.00005 2.06920 R5 2.56128 0.00001 0.00002 0.00002 0.00004 2.56132 R6 2.04794 -0.00000 0.00000 -0.00000 0.00000 2.04794 R7 2.67628 -0.00003 0.00000 -0.00005 -0.00005 2.67623 R8 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04481 R9 2.64106 0.00002 -0.00000 0.00004 0.00004 2.64110 R10 2.05030 0.00001 -0.00000 0.00001 0.00001 2.05031 R11 2.59643 -0.00005 0.00001 -0.00006 -0.00005 2.59638 R12 2.04455 -0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 3.49666 0.00002 0.00003 0.00008 0.00012 3.49678 R14 2.26749 -0.00008 -0.00008 -0.00007 -0.00014 2.26734 R15 2.26951 0.00002 -0.00008 0.00000 -0.00007 2.26943 A1 2.03516 0.00001 -0.00000 0.00006 0.00006 2.03522 A2 1.83658 -0.00001 -0.00019 -0.00003 -0.00023 1.83635 A3 1.92969 -0.00001 0.00022 -0.00004 0.00018 1.92987 A4 1.96955 0.00000 -0.00014 -0.00001 -0.00015 1.96940 A5 1.92765 0.00000 0.00026 0.00009 0.00035 1.92800 A6 1.74129 -0.00000 -0.00018 -0.00010 -0.00028 1.74101 A7 2.11336 -0.00001 -0.00001 -0.00003 -0.00004 2.11332 A8 2.03808 0.00001 0.00002 0.00003 0.00005 2.03813 A9 2.13157 0.00000 -0.00002 0.00000 -0.00001 2.13156 A10 2.08254 -0.00001 0.00000 -0.00002 -0.00001 2.08252 A11 2.11013 -0.00000 0.00001 -0.00002 -0.00000 2.11013 A12 2.09034 0.00001 -0.00002 0.00004 0.00002 2.09036 A13 2.14776 0.00000 -0.00001 0.00002 0.00001 2.14777 A14 2.07263 0.00000 -0.00001 0.00002 0.00001 2.07264 A15 2.06279 -0.00001 0.00002 -0.00003 -0.00001 2.06278 A16 2.08463 0.00000 -0.00004 -0.00001 -0.00004 2.08458 A17 2.09529 -0.00001 0.00002 -0.00003 -0.00002 2.09528 A18 2.10324 0.00001 0.00002 0.00004 0.00006 2.10330 A19 2.10250 0.00000 0.00004 -0.00002 0.00003 2.10253 A20 2.06851 -0.00002 -0.00006 -0.00005 -0.00010 2.06841 A21 2.11196 0.00002 0.00002 0.00006 0.00008 2.11204 A22 2.03901 0.00000 0.00001 -0.00004 -0.00002 2.03899 A23 1.97081 -0.00000 -0.00010 -0.00006 -0.00016 1.97065 A24 2.27322 -0.00000 0.00009 0.00009 0.00019 2.27341 D1 -0.00385 -0.00000 -0.00028 0.00017 -0.00011 -0.00396 D2 -3.12573 -0.00000 -0.00015 0.00011 -0.00004 -3.12577 D3 2.19357 0.00000 -0.00062 0.00017 -0.00045 2.19311 D4 -0.92831 0.00000 -0.00049 0.00011 -0.00038 -0.92869 D5 -2.22466 -0.00000 -0.00084 0.00002 -0.00081 -2.22548 D6 0.93664 -0.00001 -0.00071 -0.00003 -0.00074 0.93590 D7 0.01702 -0.00001 0.00053 -0.00041 0.00012 0.01714 D8 -3.10267 0.00000 0.00028 -0.00002 0.00026 -3.10241 D9 -2.11217 -0.00000 0.00092 -0.00040 0.00052 -2.11165 D10 1.05132 0.00000 0.00067 -0.00001 0.00066 1.05198 D11 2.23883 -0.00001 0.00107 -0.00033 0.00074 2.23957 D12 -0.88086 -0.00000 0.00082 0.00007 0.00088 -0.87998 D13 -2.00748 -0.00001 -0.00050 -0.00050 -0.00100 -2.00848 D14 1.11748 -0.00000 -0.00038 -0.00036 -0.00074 1.11673 D15 0.22997 -0.00000 -0.00074 -0.00046 -0.00119 0.22878 D16 -2.92826 0.00000 -0.00063 -0.00031 -0.00094 -2.92919 D17 2.27560 0.00000 -0.00060 -0.00041 -0.00101 2.27459 D18 -0.88263 0.00001 -0.00049 -0.00027 -0.00076 -0.88339 D19 -0.01934 0.00001 -0.00003 0.00010 0.00007 -0.01927 D20 -3.14051 0.00000 -0.00005 0.00002 -0.00003 -3.14054 D21 3.10147 0.00001 -0.00017 0.00016 -0.00001 3.10146 D22 -0.01970 0.00000 -0.00019 0.00008 -0.00011 -0.01981 D23 0.03177 -0.00000 0.00012 -0.00015 -0.00003 0.03174 D24 -3.10737 -0.00000 0.00012 -0.00015 -0.00003 -3.10740 D25 -3.13000 -0.00000 0.00014 -0.00007 0.00006 -3.12994 D26 0.01404 -0.00000 0.00013 -0.00007 0.00006 0.01411 D27 -0.01852 -0.00000 0.00013 -0.00009 0.00004 -0.01848 D28 3.11577 -0.00000 0.00005 -0.00007 -0.00002 3.11575 D29 3.12063 -0.00000 0.00014 -0.00010 0.00004 3.12067 D30 -0.02826 -0.00000 0.00006 -0.00008 -0.00002 -0.02828 D31 -0.00628 0.00001 -0.00046 0.00037 -0.00009 -0.00637 D32 3.11286 0.00000 -0.00020 -0.00003 -0.00024 3.11262 D33 -3.14054 0.00001 -0.00038 0.00035 -0.00003 -3.14056 D34 -0.02139 0.00000 -0.00012 -0.00005 -0.00017 -0.02157 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-4.575546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4779 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4807 -DE/DX = 0.0 ! ! R3 R(1,12) 1.6439 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3554 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4162 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0821 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3976 -DE/DX = 0.0 ! ! R10 R(4,9) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.374 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R13 R(6,7) 1.8504 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1999 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.201 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6061 -DE/DX = 0.0 ! ! A2 A(2,1,12) 105.2283 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.5631 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.8468 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.4464 -DE/DX = 0.0 ! ! A6 A(12,1,15) 99.7687 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0867 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.7733 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.13 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3206 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.9016 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.7675 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.0576 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7532 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.189 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4403 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.0514 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.5069 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.4645 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.5168 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.0065 -DE/DX = 0.0 ! ! A22 A(1,12,13) 116.8267 -DE/DX = 0.0 ! ! A23 A(1,12,14) 112.9189 -DE/DX = 0.0 ! ! A24 A(13,12,14) 130.2458 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2207 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.0912 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 125.6822 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -53.1884 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -127.4638 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 53.6657 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.9752 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -177.77 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -121.0184 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 60.2364 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.2757 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.4696 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -115.0201 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 64.0267 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) 13.1765 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) -167.7767 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 130.3822 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -50.5711 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -1.1081 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -179.9381 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.7012 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -1.1289 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 1.8204 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.039 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.336 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.8045 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.0611 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 178.5204 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.7991 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -1.6194 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.3599 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 178.3537 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -179.9395 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -1.2258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032028 0.033945 0.010309 2 6 0 0.009272 -0.018354 1.487115 3 6 0 1.158771 -0.017034 2.205220 4 6 0 2.400986 0.011523 1.525673 5 6 0 2.507137 0.076047 0.133614 6 6 0 1.365492 0.092256 -0.630704 7 35 0 1.454465 0.222499 -2.474324 8 1 0 3.481821 0.119608 -0.334000 9 1 0 3.315573 -0.020199 2.108503 10 1 0 1.138639 -0.056405 3.286383 11 1 0 -0.964790 -0.076424 1.958589 12 7 0 -0.856500 -1.258838 -0.481286 13 8 0 -0.274466 -2.118874 -1.082405 14 8 0 -2.009093 -1.186731 -0.151646 15 1 0 -0.604158 0.846589 -0.355608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477907 0.000000 3 C 2.467749 1.355369 0.000000 4 C 2.812257 2.392211 1.416227 0.000000 5 C 2.478536 2.842570 2.473521 1.397590 0.000000 6 C 1.480684 2.517286 2.845549 2.393476 1.373972 7 Br 2.869196 4.223695 4.694992 4.115870 2.816187 8 H 3.467991 3.923531 3.444252 2.153665 1.081929 9 H 3.897052 3.364187 2.158972 1.084973 2.136122 10 H 3.459105 2.124684 1.082067 2.167541 3.439517 11 H 2.191260 1.083723 2.138660 3.394642 3.925309 12 N 1.643909 2.482532 3.580602 4.031491 3.670705 13 O 2.433637 3.330934 4.156967 4.301012 3.746158 14 O 2.383790 2.850340 4.118054 4.868060 4.698118 15 H 1.094997 2.126041 3.226702 3.642450 3.242411 6 7 8 9 10 6 C 0.000000 7 Br 1.850355 0.000000 8 H 2.137202 2.949872 0.000000 9 H 3.364330 4.952265 2.452143 0.000000 10 H 3.926466 5.776096 4.316093 2.475430 0.000000 11 H 3.487564 5.058939 5.006670 4.283356 2.487539 12 N 2.604810 3.392216 4.554431 5.064329 4.429645 13 O 2.789730 3.226247 4.436283 5.241632 5.033582 14 O 3.640485 4.401932 5.647116 5.900944 4.796446 15 H 2.127021 3.019334 4.150204 4.710356 4.137250 11 12 13 14 15 11 H 0.000000 12 N 2.713451 0.000000 13 O 3.727705 1.199903 0.000000 14 O 2.603159 1.200971 2.178103 0.000000 15 H 2.517442 2.124217 3.070977 2.479886 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818991 0.296782 0.581057 2 6 0 -2.214923 -0.187822 0.553823 3 6 0 -2.517450 -1.424518 0.088975 4 6 0 -1.479419 -2.254874 -0.399592 5 6 0 -0.134117 -1.876198 -0.394775 6 6 0 0.216799 -0.636490 0.082491 7 35 0 1.988750 -0.107978 0.150886 8 1 0 0.622259 -2.559052 -0.758334 9 1 0 -1.735832 -3.230424 -0.799245 10 1 0 -3.540684 -1.775916 0.069474 11 1 0 -2.976911 0.498661 0.903925 12 7 0 -0.840778 1.722397 -0.237223 13 8 0 -0.222810 1.766447 -1.264815 14 8 0 -1.507638 2.562024 0.303754 15 1 0 -0.557430 0.660121 1.580352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2717341 0.8456856 0.5593490 ********************************************************************** 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 -- -483.02547 -62.67920 -56.49914 -56.49567 -56.49457 Alpha occ. eigenvalues -- -19.36073 -19.35836 -14.74943 -10.47326 -10.44900 Alpha occ. eigenvalues -- -10.43082 -10.41915 -10.40049 -10.39339 -8.89745 Alpha occ. eigenvalues -- -6.72873 -6.71732 -6.71399 -2.83933 -2.83643 Alpha occ. eigenvalues -- -2.83391 -2.82475 -2.82460 -1.43784 -1.27514 Alpha occ. eigenvalues -- -1.10436 -1.02853 -1.00202 -0.95173 -0.87783 Alpha occ. eigenvalues -- -0.82569 -0.80712 -0.75066 -0.74217 -0.71994 Alpha occ. eigenvalues -- -0.70985 -0.68723 -0.67779 -0.64902 -0.63473 Alpha occ. eigenvalues -- -0.59287 -0.56917 -0.56783 -0.53210 -0.51284 Alpha occ. eigenvalues -- -0.49587 -0.49353 -0.48383 -0.46088 Alpha virt. eigenvalues -- -0.34228 -0.25322 -0.22604 -0.19076 -0.15859 Alpha virt. eigenvalues -- -0.14339 -0.12085 -0.11394 -0.09511 -0.09151 Alpha virt. eigenvalues -- -0.08594 -0.08508 -0.07619 -0.05864 -0.05318 Alpha virt. eigenvalues -- -0.05041 -0.04705 -0.03691 -0.02673 -0.01888 Alpha virt. eigenvalues -- -0.01408 -0.01023 -0.00555 -0.00270 0.00540 Alpha virt. eigenvalues -- 0.01208 0.01800 0.02291 0.03403 0.03634 Alpha virt. eigenvalues -- 0.04314 0.04414 0.04886 0.05629 0.06507 Alpha virt. eigenvalues -- 0.07246 0.07745 0.08097 0.08337 0.09129 Alpha virt. eigenvalues -- 0.09899 0.10979 0.11500 0.11806 0.12169 Alpha virt. eigenvalues -- 0.13427 0.14066 0.14599 0.15142 0.15903 Alpha virt. eigenvalues -- 0.17245 0.17824 0.19470 0.20971 0.21041 Alpha virt. eigenvalues -- 0.21591 0.22742 0.24160 0.25378 0.26991 Alpha virt. eigenvalues -- 0.27066 0.28205 0.29288 0.29866 0.30739 Alpha virt. eigenvalues -- 0.32317 0.32811 0.33253 0.34329 0.36293 Alpha virt. eigenvalues -- 0.36526 0.37727 0.38681 0.39480 0.40832 Alpha virt. eigenvalues -- 0.41320 0.43391 0.43736 0.45269 0.45680 Alpha virt. eigenvalues -- 0.46648 0.47406 0.48421 0.49397 0.50294 Alpha virt. eigenvalues -- 0.52086 0.54185 0.54528 0.57112 0.58495 Alpha virt. eigenvalues -- 0.59044 0.59158 0.61603 0.61773 0.63036 Alpha virt. eigenvalues -- 0.65157 0.66592 0.67654 0.69589 0.70710 Alpha virt. eigenvalues -- 0.73465 0.75757 0.78925 0.80415 0.82923 Alpha virt. eigenvalues -- 0.84858 0.87155 0.88706 0.89799 0.91877 Alpha virt. eigenvalues -- 0.93437 0.94254 0.95729 0.98126 0.98823 Alpha virt. eigenvalues -- 0.99580 1.00950 1.03178 1.04273 1.06362 Alpha virt. eigenvalues -- 1.07389 1.08359 1.09357 1.10150 1.12233 Alpha virt. eigenvalues -- 1.13036 1.16545 1.17112 1.18308 1.22916 Alpha virt. eigenvalues -- 1.28124 1.28337 1.30228 1.32243 1.33407 Alpha virt. eigenvalues -- 1.34515 1.36159 1.38318 1.38843 1.42707 Alpha virt. eigenvalues -- 1.43545 1.45380 1.50550 1.53759 1.54280 Alpha virt. eigenvalues -- 1.57142 1.60039 1.62683 1.65992 1.68312 Alpha virt. eigenvalues -- 1.70993 1.73134 1.75925 1.76917 1.79036 Alpha virt. eigenvalues -- 1.83428 1.87200 1.88237 1.92078 1.94754 Alpha virt. eigenvalues -- 1.98295 2.03673 2.04212 2.06224 2.08487 Alpha virt. eigenvalues -- 2.12398 2.16513 2.20630 2.22237 2.33435 Alpha virt. eigenvalues -- 2.36742 2.39620 2.43083 2.44639 2.47085 Alpha virt. eigenvalues -- 2.47990 2.53324 2.55941 2.56326 2.58898 Alpha virt. eigenvalues -- 2.60756 2.64067 2.66077 2.69719 2.72564 Alpha virt. eigenvalues -- 2.77041 2.84681 2.87769 2.89466 2.92428 Alpha virt. eigenvalues -- 2.93888 2.97827 2.98886 3.03963 3.06314 Alpha virt. eigenvalues -- 3.07488 3.10467 3.11296 3.14520 3.18667 Alpha virt. eigenvalues -- 3.20183 3.24613 3.25973 3.27813 3.31294 Alpha virt. eigenvalues -- 3.35704 3.36680 3.37572 3.38424 3.39152 Alpha virt. eigenvalues -- 3.43724 3.44548 3.49979 3.51615 3.54213 Alpha virt. eigenvalues -- 3.58153 3.58806 3.60838 3.64050 3.65909 Alpha virt. eigenvalues -- 3.69769 3.71116 3.76945 3.81075 3.84552 Alpha virt. eigenvalues -- 4.09068 4.17270 4.22604 4.24735 4.38188 Alpha virt. eigenvalues -- 4.46315 4.53165 4.61221 4.62330 4.74961 Alpha virt. eigenvalues -- 4.78930 4.86287 4.88591 4.93157 4.93975 Alpha virt. eigenvalues -- 5.10735 5.23038 5.78392 6.02908 6.05451 Alpha virt. eigenvalues -- 6.06838 6.15842 6.22465 6.25667 6.55009 Alpha virt. eigenvalues -- 6.58719 6.61726 6.63231 6.75856 6.78896 Alpha virt. eigenvalues -- 6.80213 6.84462 6.97867 7.08777 7.09237 Alpha virt. eigenvalues -- 7.38776 7.51360 7.70565 23.40953 23.68747 Alpha virt. eigenvalues -- 23.69212 23.79733 23.82028 23.97437 35.35917 Alpha virt. eigenvalues -- 47.92819 49.74183 49.81969 289.59007 289.71348 Alpha virt. eigenvalues -- 289.931081020.77157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.493675 -2.186484 0.471242 -1.043992 0.627021 -2.285841 2 C -2.186484 7.827318 -0.562038 0.587202 -1.130576 1.217440 3 C 0.471242 -0.562038 5.976288 0.129710 0.563887 -0.900557 4 C -1.043992 0.587202 0.129710 5.476267 -0.141386 0.443572 5 C 0.627021 -1.130576 0.563887 -0.141386 7.957569 -1.734033 6 C -2.285841 1.217440 -0.900557 0.443572 -1.734033 8.457641 7 Br 0.100855 0.012274 0.000125 0.063058 0.115005 -0.111956 8 H -0.016773 0.001149 0.021560 -0.022415 0.443561 -0.078136 9 H 0.014869 0.002266 -0.042901 0.401349 -0.036434 0.009677 10 H 0.019210 -0.042124 0.417215 -0.053346 0.013460 0.000157 11 H -0.007113 0.388816 -0.040866 0.011137 0.002338 0.003891 12 N -0.191042 0.141818 0.030486 0.027389 -0.132124 0.125728 13 O -0.063356 -0.038050 -0.031495 0.019561 -0.057877 0.171603 14 O -0.137394 -0.020625 0.047171 0.000433 0.022492 0.070046 15 H 0.481114 -0.058752 0.031713 -0.010274 -0.002173 -0.097078 7 8 9 10 11 12 1 C 0.100855 -0.016773 0.014869 0.019210 -0.007113 -0.191042 2 C 0.012274 0.001149 0.002266 -0.042124 0.388816 0.141818 3 C 0.000125 0.021560 -0.042901 0.417215 -0.040866 0.030486 4 C 0.063058 -0.022415 0.401349 -0.053346 0.011137 0.027389 5 C 0.115005 0.443561 -0.036434 0.013460 0.002338 -0.132124 6 C -0.111956 -0.078136 0.009677 0.000157 0.003891 0.125728 7 Br 34.599314 -0.004954 0.000088 -0.000048 0.000025 -0.010975 8 H -0.004954 0.484395 -0.004409 -0.000171 0.000027 0.000695 9 H 0.000088 -0.004409 0.485272 -0.003554 -0.000165 -0.000093 10 H -0.000048 -0.000171 -0.003554 0.495873 -0.004354 -0.000613 11 H 0.000025 0.000027 -0.000165 -0.004354 0.460626 -0.007266 12 N -0.010975 0.000695 -0.000093 -0.000613 -0.007266 5.891377 13 O 0.013708 0.000176 -0.000030 0.000081 -0.000278 0.394326 14 O -0.001102 0.000009 -0.000011 0.000051 0.005868 0.434591 15 H -0.003555 0.000067 -0.000003 -0.000210 -0.002255 -0.001578 13 14 15 1 C -0.063356 -0.137394 0.481114 2 C -0.038050 -0.020625 -0.058752 3 C -0.031495 0.047171 0.031713 4 C 0.019561 0.000433 -0.010274 5 C -0.057877 0.022492 -0.002173 6 C 0.171603 0.070046 -0.097078 7 Br 0.013708 -0.001102 -0.003555 8 H 0.000176 0.000009 0.000067 9 H -0.000030 -0.000011 -0.000003 10 H 0.000081 0.000051 -0.000210 11 H -0.000278 0.005868 -0.002255 12 N 0.394326 0.434591 -0.001578 13 O 7.766225 -0.045930 0.001073 14 O -0.045930 7.739543 -0.015222 15 H 0.001073 -0.015222 0.451823 Mulliken charges: 1 1 C -0.275990 2 C -0.139634 3 C -0.111539 4 C 0.111734 5 C -0.510730 6 C 0.707845 7 Br 0.228137 8 H 0.175219 9 H 0.174079 10 H 0.158372 11 H 0.189569 12 N 0.297282 13 O -0.129738 14 O -0.099919 15 H 0.225312 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050678 2 C 0.049935 3 C 0.046833 4 C 0.285814 5 C -0.335511 6 C 0.707845 7 Br 0.228137 12 N 0.297282 13 O -0.129738 14 O -0.099919 Electronic spatial extent (au): = 1848.4207 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8716 Y= -5.4683 Z= 1.2312 Tot= 6.8123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8177 YY= -54.1622 ZZ= -65.2422 XY= 8.1795 XZ= -0.8030 YZ= 5.4149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5896 YY= 0.2452 ZZ= -10.8348 XY= 8.1795 XZ= -0.8030 YZ= 5.4149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9235 YYY= -36.7954 ZZZ= 5.9462 XYY= 3.7506 XXY= -15.2570 XXZ= 4.3358 XZZ= 17.1768 YZZ= 3.3039 YYZ= -10.0824 XYZ= -3.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -859.3190 YYYY= -779.7187 ZZZZ= -166.3709 XXXY= 42.2900 XXXZ= -2.9817 YYYX= 47.8496 YYYZ= 33.6705 ZZZX= 6.6091 ZZZY= 3.2675 XXYY= -280.9217 XXZZ= -206.8261 YYZZ= -172.0509 XXYZ= 6.6382 YYXZ= 16.0442 ZZXY= -8.9550 N-N= 7.673547634808D+02 E-N=-8.688949418749D+03 KE= 3.006268793372D+03 B after Tr= 0.004931 -0.111777 -0.009788 Rot= 0.999973 0.002200 -0.006129 -0.003269 Ang= 0.83 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 Br,6,B6,5,A5,4,D4,0 H,5,B7,6,A6,1,D5,0 H,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=1.47790731 B2=1.35536891 B3=1.41622663 B4=1.39758981 B5=1.3739721 B6=1.85035497 B7=1.08192917 B8=1.08497322 B9=1.08206655 B10=1.08372286 B11=1.64390879 B12=1.19990347 B13=1.20097114 B14=1.09499709 A1=121.08670295 A2=119.32059664 A3=123.05762107 A4=119.44034289 A5=121.0065494 A6=120.506896 A7=118.18904591 A8=119.76752869 A9=122.12997442 A10=105.22833717 A11=116.82673982 A12=112.91891151 A13=110.56311648 D1=-1.10806679 D2=1.82043146 D3=-1.06111011 D4=178.35374473 D5=-179.93950524 D6=178.79906353 D7=-179.33603358 D8=177.70115436 D9=125.68215614 D10=-115.02005292 D11=64.02665651 D12=-127.46380356 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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) ortho-nitro arenium from bromobenzene\\1,1\C,0.0320281203 ,0.033944549,0.0103090788\C,0.0092721221,-0.0183542002,1.4871154336\C, 1.1587713736,-0.0170340455,2.2052203028\C,2.4009860264,0.0115226138,1. 5256725614\C,2.5071371447,0.0760467507,0.1336144272\C,1.3654921814,0.0 922564916,-0.6307044641\Br,1.454465279,0.2224991525,-2.4743243152\H,3. 4818214577,0.1196082389,-0.3340003817\H,3.3155732378,-0.0201985549,2.1 085026389\H,1.1386389603,-0.0564052696,3.2863829214\H,-0.9647895443,-0 .076423969,1.9585886558\N,-0.8565004714,-1.2588383939,-0.4812855876\O, -0.2744664057,-2.1188736852,-1.0824045287\O,-2.0090930319,-1.186730733 7,-0.1516455535\H,-0.6041578209,0.8465889594,-0.355607753\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-3010.6888244\RMSD=4.339e-09\RMSF=3.214e-05 \Dipole=1.149665,1.0300549,2.1909977\Quadrupole=-0.7660715,-10.1592373 ,10.9253088,-0.7188325,2.2112848,-0.1165234\PG=C01 [X(C6H5Br1N1O2)]\\@ The archive entry for this job was punched. Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 4 hours 10 minutes 17.5 seconds. Elapsed time: 0 days 0 hours 20 minutes 55.9 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 15 06:15:13 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-13362/700541/Gau-17981.chk" --------------------------------------------------- C6H5O2NBr(+1) ortho-nitro arenium from bromobenzene --------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0320281203,0.033944549,0.0103090788 C,0,0.0092721221,-0.0183542002,1.4871154336 C,0,1.1587713736,-0.0170340455,2.2052203028 C,0,2.4009860264,0.0115226138,1.5256725614 C,0,2.5071371447,0.0760467507,0.1336144272 C,0,1.3654921814,0.0922564916,-0.6307044641 Br,0,1.454465279,0.2224991525,-2.4743243152 H,0,3.4818214577,0.1196082389,-0.3340003817 H,0,3.3155732378,-0.0201985549,2.1085026389 H,0,1.1386389603,-0.0564052696,3.2863829214 H,0,-0.9647895443,-0.076423969,1.9585886558 N,0,-0.8565004714,-1.2588383939,-0.4812855876 O,0,-0.2744664057,-2.1188736852,-1.0824045287 O,0,-2.0090930319,-1.1867307337,-0.1516455535 H,0,-0.6041578209,0.8465889594,-0.355607753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4779 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4807 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.6439 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3554 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0837 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4162 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0821 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3976 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.374 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.8504 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1999 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.201 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.6061 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 105.2283 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.5631 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 112.8468 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 110.4464 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 99.7687 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0867 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 116.7733 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 122.13 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.3206 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.9016 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.7675 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.0576 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.7532 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.189 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.4403 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.0514 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.5069 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.4645 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.5168 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 121.0065 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 116.8267 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 112.9189 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 130.2458 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2207 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.0912 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 125.6822 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -53.1884 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -127.4638 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) 53.6657 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.9752 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -177.77 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -121.0184 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,7) 60.2364 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 128.2757 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,7) -50.4696 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) -115.0201 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,14) 64.0267 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,13) 13.1765 calculate D2E/DX2 analytically ! ! D16 D(6,1,12,14) -167.7767 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) 130.3822 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) -50.5711 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -1.1081 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) -179.9381 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,4) 177.7012 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,10) -1.1289 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 1.8204 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -178.039 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.336 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,9) 0.8045 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.0611 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 178.5204 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) 178.7991 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,8) -1.6194 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.3599 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 178.3537 calculate D2E/DX2 analytically ! ! D33 D(8,5,6,1) -179.9395 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,7) -1.2258 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 0.032028 0.033945 0.010309 2 6 0 0.009272 -0.018354 1.487115 3 6 0 1.158771 -0.017034 2.205220 4 6 0 2.400986 0.011523 1.525673 5 6 0 2.507137 0.076047 0.133614 6 6 0 1.365492 0.092256 -0.630704 7 35 0 1.454465 0.222499 -2.474324 8 1 0 3.481821 0.119608 -0.334000 9 1 0 3.315573 -0.020199 2.108503 10 1 0 1.138639 -0.056405 3.286383 11 1 0 -0.964790 -0.076424 1.958589 12 7 0 -0.856500 -1.258838 -0.481286 13 8 0 -0.274466 -2.118874 -1.082405 14 8 0 -2.009093 -1.186731 -0.151646 15 1 0 -0.604158 0.846589 -0.355608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477907 0.000000 3 C 2.467749 1.355369 0.000000 4 C 2.812257 2.392211 1.416227 0.000000 5 C 2.478536 2.842570 2.473521 1.397590 0.000000 6 C 1.480684 2.517286 2.845549 2.393476 1.373972 7 Br 2.869196 4.223695 4.694992 4.115870 2.816187 8 H 3.467991 3.923531 3.444252 2.153665 1.081929 9 H 3.897052 3.364187 2.158972 1.084973 2.136122 10 H 3.459105 2.124684 1.082067 2.167541 3.439517 11 H 2.191260 1.083723 2.138660 3.394642 3.925309 12 N 1.643909 2.482532 3.580602 4.031491 3.670705 13 O 2.433637 3.330934 4.156967 4.301012 3.746158 14 O 2.383790 2.850340 4.118054 4.868060 4.698118 15 H 1.094997 2.126041 3.226702 3.642450 3.242411 6 7 8 9 10 6 C 0.000000 7 Br 1.850355 0.000000 8 H 2.137202 2.949872 0.000000 9 H 3.364330 4.952265 2.452143 0.000000 10 H 3.926466 5.776096 4.316093 2.475430 0.000000 11 H 3.487564 5.058939 5.006670 4.283356 2.487539 12 N 2.604810 3.392216 4.554431 5.064329 4.429645 13 O 2.789730 3.226247 4.436283 5.241632 5.033582 14 O 3.640485 4.401932 5.647116 5.900944 4.796446 15 H 2.127021 3.019334 4.150204 4.710356 4.137250 11 12 13 14 15 11 H 0.000000 12 N 2.713451 0.000000 13 O 3.727705 1.199903 0.000000 14 O 2.603159 1.200971 2.178103 0.000000 15 H 2.517442 2.124217 3.070977 2.479886 0.000000 Stoichiometry C6H5BrNO2(1+) Framework group C1[X(C6H5BrNO2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818991 0.296782 0.581057 2 6 0 -2.214923 -0.187822 0.553823 3 6 0 -2.517450 -1.424518 0.088975 4 6 0 -1.479419 -2.254874 -0.399592 5 6 0 -0.134117 -1.876198 -0.394775 6 6 0 0.216799 -0.636490 0.082491 7 35 0 1.988750 -0.107978 0.150886 8 1 0 0.622259 -2.559052 -0.758334 9 1 0 -1.735832 -3.230424 -0.799245 10 1 0 -3.540684 -1.775916 0.069474 11 1 0 -2.976911 0.498661 0.903925 12 7 0 -0.840778 1.722397 -0.237223 13 8 0 -0.222810 1.766447 -1.264815 14 8 0 -1.507638 2.562024 0.303754 15 1 0 -0.557430 0.660121 1.580352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2717341 0.8456856 0.5593490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 348 symmetry adapted cartesian basis functions of A symmetry. There are 326 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 767.3547634808 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 326 RedAO= T EigKep= 1.87D-06 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Initial guess from the checkpoint file: "/scratch/webmo-13362/700541/Gau-17981.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -3010.68882441 A.U. after 1 cycles NFock= 1 Conv=0.60D-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 0.14670426D+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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.83D-14 2.08D-09 XBig12= 3.24D+02 1.49D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.83D-14 2.08D-09 XBig12= 8.06D+01 2.79D+00. 45 vectors produced by pass 2 Test12= 2.83D-14 2.08D-09 XBig12= 1.48D+00 1.41D-01. 45 vectors produced by pass 3 Test12= 2.83D-14 2.08D-09 XBig12= 3.70D-02 2.84D-02. 45 vectors produced by pass 4 Test12= 2.83D-14 2.08D-09 XBig12= 1.67D-04 1.32D-03. 45 vectors produced by pass 5 Test12= 2.83D-14 2.08D-09 XBig12= 3.83D-07 6.11D-05. 22 vectors produced by pass 6 Test12= 2.83D-14 2.08D-09 XBig12= 5.95D-10 2.65D-06. 3 vectors produced by pass 7 Test12= 2.83D-14 2.08D-09 XBig12= 8.41D-13 9.39D-08. 1 vectors produced by pass 8 Test12= 2.83D-14 2.08D-09 XBig12= 1.60D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 296 with 48 vectors. Isotropic polarizability for W= 0.000000 111.01 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 -- -483.02547 -62.67920 -56.49914 -56.49567 -56.49457 Alpha occ. eigenvalues -- -19.36073 -19.35836 -14.74943 -10.47326 -10.44900 Alpha occ. eigenvalues -- -10.43082 -10.41915 -10.40049 -10.39339 -8.89745 Alpha occ. eigenvalues -- -6.72873 -6.71732 -6.71399 -2.83933 -2.83643 Alpha occ. eigenvalues -- -2.83391 -2.82475 -2.82460 -1.43784 -1.27514 Alpha occ. eigenvalues -- -1.10436 -1.02853 -1.00202 -0.95173 -0.87783 Alpha occ. eigenvalues -- -0.82569 -0.80712 -0.75066 -0.74217 -0.71994 Alpha occ. eigenvalues -- -0.70985 -0.68723 -0.67779 -0.64902 -0.63473 Alpha occ. eigenvalues -- -0.59287 -0.56917 -0.56783 -0.53210 -0.51284 Alpha occ. eigenvalues -- -0.49587 -0.49353 -0.48383 -0.46088 Alpha virt. eigenvalues -- -0.34228 -0.25322 -0.22604 -0.19076 -0.15859 Alpha virt. eigenvalues -- -0.14339 -0.12085 -0.11394 -0.09511 -0.09151 Alpha virt. eigenvalues -- -0.08594 -0.08508 -0.07619 -0.05864 -0.05318 Alpha virt. eigenvalues -- -0.05041 -0.04705 -0.03691 -0.02673 -0.01888 Alpha virt. eigenvalues -- -0.01408 -0.01023 -0.00555 -0.00270 0.00540 Alpha virt. eigenvalues -- 0.01208 0.01800 0.02291 0.03403 0.03634 Alpha virt. eigenvalues -- 0.04314 0.04414 0.04886 0.05629 0.06507 Alpha virt. eigenvalues -- 0.07246 0.07745 0.08097 0.08337 0.09129 Alpha virt. eigenvalues -- 0.09899 0.10979 0.11500 0.11806 0.12169 Alpha virt. eigenvalues -- 0.13427 0.14066 0.14599 0.15142 0.15903 Alpha virt. eigenvalues -- 0.17245 0.17824 0.19470 0.20971 0.21041 Alpha virt. eigenvalues -- 0.21591 0.22742 0.24160 0.25378 0.26991 Alpha virt. eigenvalues -- 0.27066 0.28205 0.29288 0.29866 0.30739 Alpha virt. eigenvalues -- 0.32317 0.32811 0.33253 0.34329 0.36293 Alpha virt. eigenvalues -- 0.36526 0.37727 0.38681 0.39480 0.40832 Alpha virt. eigenvalues -- 0.41320 0.43391 0.43736 0.45269 0.45680 Alpha virt. eigenvalues -- 0.46648 0.47406 0.48421 0.49397 0.50294 Alpha virt. eigenvalues -- 0.52086 0.54185 0.54528 0.57112 0.58495 Alpha virt. eigenvalues -- 0.59044 0.59158 0.61603 0.61773 0.63036 Alpha virt. eigenvalues -- 0.65157 0.66592 0.67654 0.69589 0.70710 Alpha virt. eigenvalues -- 0.73465 0.75757 0.78925 0.80415 0.82923 Alpha virt. eigenvalues -- 0.84858 0.87155 0.88706 0.89799 0.91877 Alpha virt. eigenvalues -- 0.93437 0.94254 0.95729 0.98126 0.98823 Alpha virt. eigenvalues -- 0.99580 1.00950 1.03178 1.04273 1.06362 Alpha virt. eigenvalues -- 1.07389 1.08359 1.09357 1.10150 1.12233 Alpha virt. eigenvalues -- 1.13036 1.16545 1.17112 1.18308 1.22916 Alpha virt. eigenvalues -- 1.28124 1.28337 1.30228 1.32243 1.33407 Alpha virt. eigenvalues -- 1.34515 1.36159 1.38318 1.38843 1.42707 Alpha virt. eigenvalues -- 1.43545 1.45380 1.50550 1.53759 1.54280 Alpha virt. eigenvalues -- 1.57142 1.60039 1.62683 1.65992 1.68312 Alpha virt. eigenvalues -- 1.70993 1.73134 1.75925 1.76917 1.79036 Alpha virt. eigenvalues -- 1.83428 1.87200 1.88237 1.92078 1.94754 Alpha virt. eigenvalues -- 1.98295 2.03673 2.04212 2.06224 2.08487 Alpha virt. eigenvalues -- 2.12398 2.16513 2.20630 2.22237 2.33435 Alpha virt. eigenvalues -- 2.36742 2.39620 2.43083 2.44639 2.47085 Alpha virt. eigenvalues -- 2.47990 2.53324 2.55941 2.56326 2.58898 Alpha virt. eigenvalues -- 2.60756 2.64067 2.66077 2.69719 2.72564 Alpha virt. eigenvalues -- 2.77041 2.84681 2.87769 2.89466 2.92428 Alpha virt. eigenvalues -- 2.93888 2.97827 2.98886 3.03963 3.06314 Alpha virt. eigenvalues -- 3.07488 3.10467 3.11296 3.14520 3.18667 Alpha virt. eigenvalues -- 3.20183 3.24613 3.25973 3.27813 3.31294 Alpha virt. eigenvalues -- 3.35704 3.36680 3.37572 3.38424 3.39152 Alpha virt. eigenvalues -- 3.43724 3.44548 3.49979 3.51615 3.54213 Alpha virt. eigenvalues -- 3.58153 3.58806 3.60838 3.64050 3.65909 Alpha virt. eigenvalues -- 3.69769 3.71116 3.76945 3.81075 3.84552 Alpha virt. eigenvalues -- 4.09068 4.17270 4.22604 4.24735 4.38188 Alpha virt. eigenvalues -- 4.46315 4.53165 4.61221 4.62330 4.74961 Alpha virt. eigenvalues -- 4.78930 4.86287 4.88591 4.93157 4.93975 Alpha virt. eigenvalues -- 5.10735 5.23038 5.78392 6.02908 6.05451 Alpha virt. eigenvalues -- 6.06838 6.15842 6.22465 6.25667 6.55009 Alpha virt. eigenvalues -- 6.58719 6.61726 6.63231 6.75856 6.78896 Alpha virt. eigenvalues -- 6.80213 6.84462 6.97867 7.08777 7.09237 Alpha virt. eigenvalues -- 7.38776 7.51360 7.70565 23.40953 23.68747 Alpha virt. eigenvalues -- 23.69212 23.79733 23.82028 23.97437 35.35917 Alpha virt. eigenvalues -- 47.92819 49.74183 49.81969 289.59007 289.71348 Alpha virt. eigenvalues -- 289.931081020.77157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.493675 -2.186484 0.471242 -1.043992 0.627021 -2.285840 2 C -2.186484 7.827318 -0.562038 0.587202 -1.130576 1.217440 3 C 0.471242 -0.562038 5.976288 0.129709 0.563887 -0.900557 4 C -1.043992 0.587202 0.129709 5.476267 -0.141386 0.443572 5 C 0.627021 -1.130576 0.563887 -0.141386 7.957569 -1.734032 6 C -2.285840 1.217440 -0.900557 0.443572 -1.734032 8.457639 7 Br 0.100855 0.012274 0.000125 0.063058 0.115005 -0.111955 8 H -0.016773 0.001149 0.021560 -0.022415 0.443561 -0.078136 9 H 0.014869 0.002266 -0.042901 0.401349 -0.036434 0.009677 10 H 0.019210 -0.042124 0.417215 -0.053346 0.013460 0.000157 11 H -0.007113 0.388816 -0.040866 0.011137 0.002338 0.003891 12 N -0.191042 0.141818 0.030486 0.027389 -0.132124 0.125728 13 O -0.063356 -0.038050 -0.031495 0.019561 -0.057876 0.171603 14 O -0.137395 -0.020625 0.047171 0.000433 0.022492 0.070046 15 H 0.481114 -0.058752 0.031713 -0.010274 -0.002173 -0.097078 7 8 9 10 11 12 1 C 0.100855 -0.016773 0.014869 0.019210 -0.007113 -0.191042 2 C 0.012274 0.001149 0.002266 -0.042124 0.388816 0.141818 3 C 0.000125 0.021560 -0.042901 0.417215 -0.040866 0.030486 4 C 0.063058 -0.022415 0.401349 -0.053346 0.011137 0.027389 5 C 0.115005 0.443561 -0.036434 0.013460 0.002338 -0.132124 6 C -0.111955 -0.078136 0.009677 0.000157 0.003891 0.125728 7 Br 34.599314 -0.004954 0.000088 -0.000048 0.000025 -0.010975 8 H -0.004954 0.484395 -0.004409 -0.000171 0.000027 0.000695 9 H 0.000088 -0.004409 0.485272 -0.003554 -0.000165 -0.000093 10 H -0.000048 -0.000171 -0.003554 0.495873 -0.004354 -0.000613 11 H 0.000025 0.000027 -0.000165 -0.004354 0.460626 -0.007266 12 N -0.010975 0.000695 -0.000093 -0.000613 -0.007266 5.891376 13 O 0.013708 0.000176 -0.000030 0.000081 -0.000278 0.394326 14 O -0.001102 0.000009 -0.000011 0.000051 0.005868 0.434591 15 H -0.003555 0.000067 -0.000003 -0.000210 -0.002255 -0.001578 13 14 15 1 C -0.063356 -0.137395 0.481114 2 C -0.038050 -0.020625 -0.058752 3 C -0.031495 0.047171 0.031713 4 C 0.019561 0.000433 -0.010274 5 C -0.057876 0.022492 -0.002173 6 C 0.171603 0.070046 -0.097078 7 Br 0.013708 -0.001102 -0.003555 8 H 0.000176 0.000009 0.000067 9 H -0.000030 -0.000011 -0.000003 10 H 0.000081 0.000051 -0.000210 11 H -0.000278 0.005868 -0.002255 12 N 0.394326 0.434591 -0.001578 13 O 7.766226 -0.045930 0.001073 14 O -0.045930 7.739544 -0.015222 15 H 0.001073 -0.015222 0.451823 Mulliken charges: 1 1 C -0.275990 2 C -0.139634 3 C -0.111540 4 C 0.111734 5 C -0.510730 6 C 0.707847 7 Br 0.228137 8 H 0.175219 9 H 0.174079 10 H 0.158372 11 H 0.189569 12 N 0.297283 13 O -0.129738 14 O -0.099919 15 H 0.225312 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050678 2 C 0.049935 3 C 0.046832 4 C 0.285813 5 C -0.335512 6 C 0.707847 7 Br 0.228137 12 N 0.297283 13 O -0.129738 14 O -0.099919 APT charges: 1 1 C -0.386832 2 C 0.075400 3 C -0.226203 4 C 0.577494 5 C -0.445666 6 C 0.577888 7 Br -0.099250 8 H 0.111123 9 H 0.110208 10 H 0.112612 11 H 0.113749 12 N 1.485036 13 O -0.543068 14 O -0.636707 15 H 0.174215 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.212618 2 C 0.189149 3 C -0.113591 4 C 0.687702 5 C -0.334543 6 C 0.577888 7 Br -0.099250 12 N 1.485036 13 O -0.543068 14 O -0.636707 Electronic spatial extent (au): = 1848.4207 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8715 Y= -5.4683 Z= 1.2312 Tot= 6.8123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8177 YY= -54.1622 ZZ= -65.2422 XY= 8.1794 XZ= -0.8030 YZ= 5.4149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5896 YY= 0.2452 ZZ= -10.8348 XY= 8.1794 XZ= -0.8030 YZ= 5.4149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.9235 YYY= -36.7954 ZZZ= 5.9463 XYY= 3.7507 XXY= -15.2570 XXZ= 4.3358 XZZ= 17.1768 YZZ= 3.3039 YYZ= -10.0824 XYZ= -3.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -859.3192 YYYY= -779.7188 ZZZZ= -166.3709 XXXY= 42.2900 XXXZ= -2.9817 YYYX= 47.8496 YYYZ= 33.6705 ZZZX= 6.6091 ZZZY= 3.2675 XXYY= -280.9217 XXZZ= -206.8261 YYZZ= -172.0509 XXYZ= 6.6382 YYXZ= 16.0442 ZZXY= -8.9550 N-N= 7.673547634808D+02 E-N=-8.688949422319D+03 KE= 3.006268797805D+03 Exact polarizability: 138.745 7.828 124.958 -5.095 7.340 69.326 Approx polarizability: 263.322 19.920 226.842 -20.771 22.458 130.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8682 -0.0112 -0.0111 -0.0099 1.5897 4.6397 Low frequencies --- 44.2497 67.2821 134.1855 Diagonal vibrational polarizability: 18.2733101 93.7382863 9.7326450 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 -- 44.2492 67.2817 134.1854 Red. masses -- 12.6780 5.8024 11.6484 Frc consts -- 0.0146 0.0155 0.1236 IR Inten -- 0.0658 8.6097 0.7225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.08 -0.07 -0.01 -0.11 0.01 -0.12 0.20 2 6 -0.03 0.01 -0.08 -0.08 0.00 -0.26 -0.01 -0.06 0.18 3 6 -0.01 -0.05 0.08 -0.02 -0.07 -0.12 -0.05 0.03 -0.02 4 6 -0.00 -0.10 0.18 0.04 -0.15 0.16 -0.07 0.07 -0.16 5 6 -0.01 -0.07 0.13 0.04 -0.13 0.21 -0.05 -0.01 -0.06 6 6 -0.02 -0.01 -0.02 -0.02 -0.04 0.02 -0.03 -0.09 0.12 7 35 -0.01 -0.02 -0.08 -0.05 0.05 -0.04 -0.11 0.15 -0.04 8 1 -0.00 -0.10 0.20 0.08 -0.17 0.38 -0.08 0.03 -0.20 9 1 0.01 -0.15 0.30 0.09 -0.22 0.31 -0.13 0.17 -0.37 10 1 -0.01 -0.06 0.11 -0.02 -0.07 -0.20 -0.06 0.07 -0.09 11 1 -0.03 0.06 -0.19 -0.12 0.05 -0.43 0.02 -0.09 0.31 12 7 0.03 0.08 0.04 0.09 0.00 0.08 0.19 -0.19 0.05 13 8 0.51 0.34 0.34 0.02 0.01 0.02 0.36 -0.35 0.14 14 8 -0.38 -0.12 -0.17 0.25 0.07 0.19 0.18 -0.08 -0.15 15 1 -0.06 -0.03 -0.05 -0.20 -0.16 -0.01 0.03 -0.07 0.18 4 5 6 A A A Frequencies -- 164.9812 257.0498 264.1044 Red. masses -- 5.4408 6.1020 6.6214 Frc consts -- 0.0873 0.2376 0.2721 IR Inten -- 1.4970 1.6947 39.6914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.16 -0.16 0.07 0.13 0.11 -0.13 0.10 2 6 -0.01 0.07 -0.03 -0.10 -0.14 0.03 0.15 -0.11 0.20 3 6 -0.05 0.17 -0.28 0.09 -0.18 -0.01 0.09 -0.00 -0.08 4 6 -0.01 0.10 -0.06 0.18 -0.03 -0.06 0.02 -0.06 -0.13 5 6 0.03 -0.03 0.28 0.10 0.16 0.02 0.05 -0.20 0.14 6 6 0.03 -0.01 0.21 -0.06 0.15 0.14 0.01 -0.17 0.13 7 35 0.06 -0.02 -0.06 -0.02 -0.07 -0.04 -0.09 0.00 0.00 8 1 0.04 -0.09 0.42 0.22 0.32 -0.03 0.07 -0.21 0.21 9 1 0.00 0.14 -0.17 0.31 -0.03 -0.15 -0.05 0.04 -0.31 10 1 -0.08 0.28 -0.55 0.13 -0.31 -0.02 0.06 0.08 -0.16 11 1 -0.01 0.07 -0.04 -0.23 -0.28 0.05 0.17 -0.21 0.42 12 7 -0.07 -0.04 0.06 -0.05 0.13 0.03 0.03 0.18 -0.15 13 8 -0.09 -0.09 0.05 0.04 -0.07 0.08 -0.00 0.27 -0.13 14 8 -0.15 -0.05 -0.02 0.05 0.29 -0.11 0.05 0.07 -0.01 15 1 -0.06 0.06 0.15 -0.26 0.13 0.14 0.25 0.19 -0.07 7 8 9 A A A Frequencies -- 336.0849 393.7851 431.1372 Red. masses -- 8.9224 3.8040 4.3686 Frc consts -- 0.5938 0.3475 0.4784 IR Inten -- 27.2781 18.1837 32.9203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.17 -0.02 0.07 -0.12 0.16 -0.01 -0.08 0.21 2 6 -0.19 -0.18 0.06 0.07 -0.01 -0.00 -0.05 0.04 -0.15 3 6 -0.29 -0.18 0.04 -0.01 0.07 -0.16 -0.02 -0.04 0.04 4 6 -0.27 -0.05 -0.09 -0.03 -0.15 0.18 0.01 -0.02 0.09 5 6 -0.20 -0.08 0.06 -0.05 -0.04 -0.18 -0.04 0.14 -0.14 6 6 -0.04 -0.10 0.05 0.00 -0.06 -0.10 -0.00 -0.05 0.30 7 35 0.18 0.07 0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 8 1 -0.29 -0.16 0.03 -0.08 -0.04 -0.24 -0.06 0.31 -0.51 9 1 -0.23 0.02 -0.30 -0.03 -0.33 0.63 0.06 -0.04 0.10 10 1 -0.29 -0.18 0.10 -0.05 0.20 -0.30 -0.03 -0.03 -0.04 11 1 -0.14 -0.19 0.18 0.09 0.01 -0.01 -0.09 0.15 -0.45 12 7 -0.06 0.08 -0.08 -0.03 0.10 0.04 0.09 0.01 -0.08 13 8 0.04 0.08 0.00 -0.03 -0.06 0.06 -0.00 0.12 -0.11 14 8 0.07 0.14 -0.03 -0.04 0.15 -0.07 0.02 -0.14 0.03 15 1 -0.22 -0.03 -0.06 0.16 -0.07 0.11 -0.21 0.18 0.16 10 11 12 A A A Frequencies -- 471.3539 603.3002 663.6254 Red. masses -- 3.6547 6.9477 5.5711 Frc consts -- 0.4784 1.4899 1.4456 IR Inten -- 1.5902 1.7956 34.0915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.01 0.19 0.20 0.03 -0.01 -0.10 0.07 2 6 -0.09 -0.09 0.19 0.30 -0.19 -0.09 -0.16 -0.02 0.01 3 6 -0.08 0.05 -0.19 -0.04 -0.16 -0.06 -0.10 -0.03 0.00 4 6 0.05 0.01 0.12 -0.18 -0.21 -0.08 0.04 0.10 0.00 5 6 0.01 0.13 0.00 -0.27 0.20 0.14 0.07 -0.01 0.04 6 6 -0.05 0.15 -0.08 -0.03 0.21 -0.01 0.02 0.04 -0.13 7 35 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 8 1 0.05 0.10 0.14 -0.17 0.25 0.27 0.04 -0.11 0.16 9 1 0.18 -0.18 0.48 0.07 -0.26 -0.12 0.10 0.06 0.05 10 1 -0.05 -0.02 -0.27 -0.15 0.15 0.09 -0.03 -0.25 0.10 11 1 -0.07 -0.24 0.53 0.27 -0.24 -0.07 -0.10 -0.09 0.28 12 7 -0.01 -0.08 -0.11 0.13 0.03 0.07 0.38 0.09 0.23 13 8 0.07 0.08 -0.06 -0.02 -0.02 -0.04 -0.13 0.06 -0.11 14 8 0.08 -0.13 0.06 -0.03 -0.06 -0.00 -0.08 -0.04 -0.15 15 1 0.04 0.14 -0.08 0.05 0.10 0.11 -0.09 -0.58 0.28 13 14 15 A A A Frequencies -- 682.2192 730.5193 785.7829 Red. masses -- 5.2795 2.1531 6.1597 Frc consts -- 1.4477 0.6770 2.2409 IR Inten -- 27.5742 23.0503 222.7343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.30 -0.01 0.02 0.01 -0.16 -0.05 -0.18 0.08 2 6 -0.11 0.12 0.08 0.05 -0.03 -0.05 0.01 0.08 -0.10 3 6 0.20 0.08 -0.06 -0.06 0.02 -0.07 0.06 0.01 0.02 4 6 -0.02 -0.24 -0.10 -0.01 0.06 0.01 0.00 0.04 -0.07 5 6 -0.06 -0.16 -0.10 0.01 0.05 -0.05 -0.00 0.02 0.03 6 6 -0.20 -0.09 0.10 0.10 -0.08 0.17 -0.12 0.06 -0.08 7 35 0.04 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 8 1 0.09 -0.02 -0.06 -0.05 -0.04 -0.01 0.09 -0.08 0.43 9 1 -0.22 -0.30 0.17 0.09 -0.11 0.38 0.01 -0.06 0.18 10 1 0.22 0.00 0.23 -0.00 -0.19 0.47 0.12 -0.19 0.50 11 1 -0.30 -0.25 0.38 0.18 -0.21 0.59 0.05 -0.06 0.26 12 7 0.12 0.00 0.07 0.00 0.01 0.03 0.03 0.32 -0.14 13 8 -0.02 -0.00 -0.04 -0.01 -0.03 0.02 0.14 -0.23 -0.10 14 8 -0.03 -0.05 0.00 -0.02 0.03 -0.00 -0.14 -0.06 0.23 15 1 -0.09 0.18 0.04 -0.20 -0.04 -0.08 0.00 0.08 -0.05 16 17 18 A A A Frequencies -- 821.8590 902.9081 926.6671 Red. masses -- 2.4314 1.6852 2.7724 Frc consts -- 0.9676 0.8094 1.4027 IR Inten -- 59.8385 13.3079 19.3586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.16 0.06 0.11 0.04 -0.10 -0.17 -0.16 2 6 0.02 0.07 -0.11 -0.06 -0.03 0.04 0.07 -0.01 0.09 3 6 0.06 0.03 0.01 -0.08 -0.06 0.03 0.13 0.03 0.05 4 6 -0.02 0.01 -0.10 -0.00 0.04 -0.06 -0.00 -0.00 -0.02 5 6 -0.03 0.01 0.01 0.03 -0.00 -0.11 -0.07 0.13 -0.07 6 6 -0.04 0.04 -0.05 0.07 -0.04 0.02 -0.11 -0.00 0.11 7 35 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 8 1 0.06 -0.15 0.49 0.06 -0.39 0.65 0.09 -0.05 0.62 9 1 -0.00 -0.16 0.30 0.07 -0.13 0.30 -0.01 -0.07 0.16 10 1 0.12 -0.17 0.61 -0.07 -0.07 -0.12 0.06 0.27 -0.38 11 1 0.06 -0.05 0.19 -0.14 0.09 -0.36 0.10 0.19 -0.25 12 7 -0.08 -0.13 -0.02 0.00 0.01 -0.00 0.05 0.00 0.04 13 8 -0.03 0.09 0.05 0.02 -0.01 -0.01 -0.04 0.01 0.02 14 8 0.08 -0.00 -0.07 -0.01 0.01 0.02 0.01 -0.01 -0.04 15 1 -0.08 -0.09 0.18 0.17 0.20 -0.02 -0.07 -0.24 -0.14 19 20 21 A A A Frequencies -- 1015.2172 1025.6138 1038.4327 Red. masses -- 1.5464 2.1665 3.5956 Frc consts -- 0.9390 1.3427 2.2845 IR Inten -- 4.6235 2.8112 34.5612 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.05 -0.02 0.02 0.01 0.09 -0.08 -0.02 2 6 -0.06 0.03 0.11 0.00 -0.09 0.02 -0.21 0.15 -0.03 3 6 -0.04 0.03 -0.08 0.18 -0.02 -0.07 0.14 -0.03 0.06 4 6 0.01 -0.07 -0.07 -0.02 0.18 0.03 -0.02 -0.13 -0.04 5 6 -0.00 0.03 0.06 -0.14 -0.01 0.05 -0.15 0.11 0.04 6 6 0.02 0.01 0.02 0.02 -0.05 -0.03 0.27 0.02 -0.00 7 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 8 1 0.07 0.24 -0.18 -0.45 -0.19 -0.23 -0.25 -0.03 0.09 9 1 0.13 -0.17 0.09 -0.09 0.10 0.31 0.07 -0.12 -0.14 10 1 0.04 -0.25 0.51 0.29 -0.33 0.07 0.14 -0.01 -0.48 11 1 -0.04 0.34 -0.44 -0.29 -0.22 -0.39 -0.25 -0.15 0.51 12 7 0.01 0.01 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 13 8 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.00 14 8 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.02 0.01 15 1 0.35 0.07 -0.18 0.01 0.04 -0.01 0.23 -0.07 -0.07 22 23 24 A A A Frequencies -- 1050.5676 1079.1989 1126.9484 Red. masses -- 1.4905 1.8848 1.4483 Frc consts -- 0.9692 1.2933 1.0837 IR Inten -- 1.6585 40.6073 83.1236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.10 -0.02 -0.02 -0.09 -0.06 0.01 2 6 0.01 0.01 -0.01 -0.03 0.03 -0.09 0.02 -0.01 -0.02 3 6 -0.01 -0.03 0.09 -0.02 -0.07 0.02 0.01 0.01 0.01 4 6 -0.02 0.04 -0.15 0.04 0.07 0.02 -0.03 -0.02 -0.00 5 6 0.03 -0.04 0.08 -0.03 0.01 0.01 0.03 -0.01 -0.00 6 6 -0.00 0.01 -0.00 -0.18 -0.05 0.02 0.09 0.04 -0.03 7 35 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.02 0.19 -0.38 0.03 0.09 -0.00 -0.02 -0.08 -0.01 9 1 0.08 -0.33 0.70 0.15 0.06 0.01 -0.13 0.01 0.00 10 1 -0.09 0.21 -0.34 0.03 -0.22 -0.25 -0.04 0.17 0.07 11 1 0.05 0.03 0.03 0.02 -0.10 0.29 -0.04 -0.08 -0.01 12 7 -0.00 0.00 -0.00 0.01 0.00 0.02 0.06 0.02 0.03 13 8 0.00 -0.00 -0.00 -0.04 -0.00 0.06 -0.05 -0.01 0.05 14 8 -0.00 0.00 0.00 0.02 -0.01 -0.03 0.02 -0.03 -0.03 15 1 -0.06 -0.03 0.02 0.66 0.38 -0.32 -0.17 0.87 -0.33 25 26 27 A A A Frequencies -- 1195.1255 1204.0302 1308.9854 Red. masses -- 1.2213 1.1115 1.4656 Frc consts -- 1.0278 0.9494 1.4795 IR Inten -- 21.9158 18.0424 30.4720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.04 -0.00 0.00 -0.12 0.02 0.02 2 6 0.02 0.05 0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.03 3 6 -0.02 -0.02 -0.01 -0.02 0.04 0.02 -0.00 -0.02 -0.01 4 6 0.07 -0.01 -0.01 0.05 0.00 -0.01 0.01 -0.02 -0.01 5 6 -0.08 -0.02 0.00 -0.02 0.01 0.00 0.04 -0.03 -0.02 6 6 -0.01 -0.02 -0.03 -0.00 -0.03 -0.00 0.03 0.12 0.07 7 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.31 -0.24 -0.05 -0.19 -0.15 -0.04 -0.36 -0.42 -0.15 9 1 0.54 -0.09 -0.10 0.55 -0.09 -0.10 -0.27 0.02 0.04 10 1 0.04 -0.21 -0.10 -0.19 0.53 0.25 0.00 -0.03 -0.00 11 1 0.37 0.41 0.10 -0.27 -0.31 -0.08 0.28 0.21 0.09 12 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 13 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 14 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 15 1 -0.33 0.17 0.04 0.24 -0.09 -0.04 0.61 -0.21 -0.09 28 29 30 A A A Frequencies -- 1339.8856 1378.5141 1440.6154 Red. masses -- 5.2596 2.9807 1.6794 Frc consts -- 5.5634 3.3373 2.0535 IR Inten -- 212.7236 28.0507 28.8894 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.05 -0.05 0.24 -0.09 -0.06 0.01 0.05 0.02 2 6 -0.01 0.04 0.05 -0.12 -0.07 -0.00 -0.12 -0.07 -0.01 3 6 -0.04 0.00 0.00 0.01 0.04 0.01 0.07 -0.09 -0.05 4 6 -0.00 -0.03 -0.01 0.10 -0.02 -0.02 0.05 0.04 0.01 5 6 0.04 -0.04 -0.02 0.01 -0.06 -0.02 -0.04 0.03 0.02 6 6 -0.01 0.10 0.04 -0.13 0.18 0.07 0.01 -0.08 -0.04 7 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.25 -0.32 -0.12 -0.40 -0.45 -0.14 0.07 0.15 0.06 9 1 0.02 -0.04 -0.02 -0.27 0.05 0.05 -0.23 0.10 0.07 10 1 -0.00 -0.11 -0.05 -0.09 0.33 0.14 -0.17 0.62 0.28 11 1 -0.31 -0.19 -0.12 -0.05 0.01 -0.01 0.39 0.43 0.13 12 7 -0.04 0.27 -0.16 -0.00 -0.07 0.03 -0.00 0.04 -0.03 13 8 -0.13 -0.03 0.25 0.03 0.00 -0.04 -0.02 -0.01 0.04 14 8 0.16 -0.22 -0.11 -0.04 0.07 0.03 0.02 -0.03 -0.01 15 1 -0.33 -0.43 0.24 -0.43 0.22 -0.00 0.03 -0.02 0.04 31 32 33 A A A Frequencies -- 1468.4239 1544.6110 1632.2005 Red. masses -- 4.3250 2.8322 5.1709 Frc consts -- 5.4946 3.9812 8.1163 IR Inten -- 411.9572 14.4304 111.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.06 0.02 2 6 0.02 0.17 0.07 0.07 0.05 0.01 -0.13 -0.31 -0.11 3 6 0.06 -0.21 -0.10 -0.14 0.04 0.03 0.05 0.34 0.13 4 6 -0.21 -0.02 0.02 0.26 -0.09 -0.07 -0.12 -0.10 -0.03 5 6 0.28 0.22 0.06 -0.04 0.15 0.07 0.16 0.18 0.06 6 6 -0.11 -0.12 -0.04 -0.01 -0.15 -0.06 -0.04 -0.14 -0.05 7 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.51 -0.53 -0.18 -0.35 -0.10 -0.00 -0.25 -0.20 -0.06 9 1 0.02 -0.07 -0.04 -0.76 0.09 0.14 0.20 -0.18 -0.11 10 1 -0.10 0.21 0.09 -0.11 -0.10 -0.03 0.32 -0.33 -0.17 11 1 -0.16 0.02 0.04 -0.17 -0.19 -0.06 0.39 0.16 0.01 12 7 0.01 -0.04 -0.00 -0.00 0.00 0.00 0.02 0.03 -0.03 13 8 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.03 14 8 -0.02 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 15 1 -0.17 0.01 0.04 -0.07 0.03 0.01 0.07 0.04 0.00 34 35 36 A A A Frequencies -- 1693.8755 3052.2620 3181.3854 Red. masses -- 13.5090 1.0817 1.0914 Frc consts -- 22.8368 5.9375 6.5085 IR Inten -- 295.4142 32.8311 2.5078 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.02 -0.02 -0.03 -0.07 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 3 6 0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 4 6 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.08 -0.03 5 6 0.03 0.03 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 6 6 -0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.05 -0.02 -0.00 0.00 -0.00 0.13 -0.12 -0.06 9 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.23 0.86 0.35 10 1 0.02 0.01 0.01 0.00 0.00 -0.00 -0.19 -0.07 -0.00 11 1 0.06 0.08 0.02 0.01 -0.01 -0.00 0.08 -0.07 -0.04 12 7 -0.47 0.29 0.58 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 8 0.20 0.01 -0.32 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 8 0.20 -0.25 -0.17 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.05 0.23 -0.08 0.24 0.35 0.90 -0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 3193.1064 3206.6070 3209.8511 Red. masses -- 1.0907 1.0940 1.0979 Frc consts -- 6.5519 6.6279 6.6645 IR Inten -- 12.1973 12.1512 7.8098 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 -0.06 0.05 0.03 -0.01 0.01 0.01 -0.02 0.02 0.01 3 6 0.03 0.01 -0.00 -0.03 -0.01 -0.00 -0.07 -0.03 -0.00 4 6 0.00 0.01 0.01 0.01 0.01 0.00 -0.00 -0.02 -0.01 5 6 0.00 -0.00 -0.00 -0.06 0.05 0.03 0.02 -0.02 -0.01 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 -0.03 0.03 0.01 0.63 -0.57 -0.30 -0.26 0.24 0.13 9 1 -0.04 -0.15 -0.06 -0.03 -0.10 -0.04 0.05 0.19 0.08 10 1 -0.33 -0.11 -0.00 0.35 0.12 0.01 0.79 0.27 0.02 11 1 0.65 -0.58 -0.30 0.11 -0.10 -0.05 0.23 -0.21 -0.11 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 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 ------------------- - 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 35 and mass 78.91834 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 1419.118351 2134.056870 3226.502765 X 0.998409 0.055403 -0.010484 Y -0.055195 0.998291 0.019188 Z 0.011529 -0.018578 0.999761 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06103 0.04059 0.02684 Rotational constants (GHZ): 1.27173 0.84569 0.55935 Zero-point vibrational energy 269557.8 (Joules/Mol) 64.42587 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.66 96.80 193.06 237.37 369.84 (Kelvin) 379.99 483.55 566.57 620.31 678.17 868.01 954.81 981.56 1051.05 1130.57 1182.47 1299.08 1333.27 1460.67 1475.63 1494.07 1511.53 1552.73 1621.43 1719.52 1732.33 1883.34 1927.80 1983.37 2072.72 2112.73 2222.35 2348.37 2437.11 4391.52 4577.30 4594.17 4613.59 4618.26 Zero-point correction= 0.102669 (Hartree/Particle) Thermal correction to Energy= 0.111626 Thermal correction to Enthalpy= 0.112570 Thermal correction to Gibbs Free Energy= 0.066490 Sum of electronic and zero-point Energies= -3010.586155 Sum of electronic and thermal Energies= -3010.577198 Sum of electronic and thermal Enthalpies= -3010.576254 Sum of electronic and thermal Free Energies= -3010.622334 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.047 31.871 96.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.813 Rotational 0.889 2.981 30.658 Vibrational 68.269 25.909 24.512 Vibration 1 0.595 1.980 5.059 Vibration 2 0.598 1.970 4.231 Vibration 3 0.613 1.919 2.885 Vibration 4 0.623 1.885 2.492 Vibration 5 0.667 1.751 1.682 Vibration 6 0.671 1.739 1.634 Vibration 7 0.717 1.603 1.231 Vibration 8 0.761 1.483 0.986 Vibration 9 0.792 1.402 0.855 Vibration 10 0.828 1.314 0.734 Vibration 11 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.260989D-30 -30.583377 -70.420828 Total V=0 0.437639D+17 16.641116 38.317586 Vib (Bot) 0.206765D-44 -44.684522 -102.889914 Vib (Bot) 1 0.467424D+01 0.669711 1.542067 Vib (Bot) 2 0.306647D+01 0.486639 1.120527 Vib (Bot) 3 0.151766D+01 0.181175 0.417171 Vib (Bot) 4 0.122348D+01 0.087597 0.201700 Vib (Bot) 5 0.756709D+00 -0.121071 -0.278776 Vib (Bot) 6 0.733940D+00 -0.134339 -0.309327 Vib (Bot) 7 0.553855D+00 -0.256604 -0.590852 Vib (Bot) 8 0.454672D+00 -0.342302 -0.788179 Vib (Bot) 9 0.403778D+00 -0.393857 -0.906889 Vib (Bot) 10 0.357442D+00 -0.446795 -1.028783 Vib (Bot) 11 0.246664D+00 -0.607894 -1.399729 Vib (V=0) 0.346714D+03 2.539971 5.848500 Vib (V=0) 1 0.520091D+01 0.716079 1.648833 Vib (V=0) 2 0.360697D+01 0.557142 1.282867 Vib (V=0) 3 0.209790D+01 0.321786 0.740939 Vib (V=0) 4 0.182171D+01 0.260478 0.599773 Vib (V=0) 5 0.140698D+01 0.148287 0.341444 Vib (V=0) 6 0.138807D+01 0.142411 0.327914 Vib (V=0) 7 0.124616D+01 0.095574 0.220067 Vib (V=0) 8 0.117582D+01 0.070339 0.161962 Vib (V=0) 9 0.114268D+01 0.057924 0.133376 Vib (V=0) 10 0.111463D+01 0.047129 0.108518 Vib (V=0) 11 0.105753D+01 0.024294 0.055939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112803D+09 8.052321 18.541154 Rotational 0.111898D+07 6.048824 13.927932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075652 0.000047000 -0.000003737 2 6 -0.000035283 0.000001548 -0.000008928 3 6 0.000049638 -0.000004136 -0.000003146 4 6 -0.000043859 -0.000000473 0.000033952 5 6 -0.000039708 0.000006902 -0.000057013 6 6 0.000038205 -0.000026630 0.000059278 7 35 -0.000008082 0.000001878 -0.000024811 8 1 -0.000000385 0.000009234 0.000008606 9 1 0.000009206 0.000001868 0.000000136 10 1 -0.000004777 -0.000003437 -0.000002355 11 1 0.000003461 0.000006204 0.000000429 12 7 0.000027928 -0.000103727 -0.000046606 13 8 -0.000039675 0.000056012 0.000031870 14 8 -0.000020860 0.000001774 0.000004055 15 1 -0.000011459 0.000005982 0.000008270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103727 RMS 0.000032163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075648 RMS 0.000015059 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 --- 0.00180 0.00272 0.01169 0.01268 0.01965 Eigenvalues --- 0.02202 0.02325 0.02671 0.02852 0.03159 Eigenvalues --- 0.04385 0.05649 0.07772 0.09094 0.11248 Eigenvalues --- 0.11604 0.12406 0.12742 0.15323 0.16480 Eigenvalues --- 0.17599 0.18717 0.19141 0.22967 0.24215 Eigenvalues --- 0.29051 0.30198 0.33340 0.34383 0.35601 Eigenvalues --- 0.35790 0.36011 0.36205 0.36233 0.41187 Eigenvalues --- 0.45280 0.53189 0.63281 0.83049 Angle between quadratic step and forces= 71.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050293 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79284 -0.00000 0.00000 -0.00017 -0.00017 2.79267 R2 2.79809 -0.00002 0.00000 -0.00025 -0.00025 2.79784 R3 3.10654 0.00006 0.00000 0.00152 0.00152 3.10806 R4 2.06924 0.00001 0.00000 -0.00001 -0.00001 2.06924 R5 2.56128 0.00001 0.00000 0.00010 0.00010 2.56138 R6 2.04794 -0.00000 0.00000 -0.00002 -0.00002 2.04792 R7 2.67628 -0.00003 0.00000 -0.00015 -0.00015 2.67613 R8 2.04481 -0.00000 0.00000 -0.00001 -0.00001 2.04480 R9 2.64106 0.00002 0.00000 0.00011 0.00011 2.64117 R10 2.05030 0.00001 0.00000 0.00002 0.00002 2.05032 R11 2.59643 -0.00005 0.00000 -0.00013 -0.00013 2.59630 R12 2.04455 -0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 3.49666 0.00002 0.00000 0.00019 0.00019 3.49686 R14 2.26749 -0.00008 0.00000 -0.00026 -0.00026 2.26723 R15 2.26951 0.00002 0.00000 -0.00005 -0.00005 2.26945 A1 2.03516 0.00001 0.00000 0.00013 0.00013 2.03529 A2 1.83658 -0.00001 0.00000 -0.00023 -0.00023 1.83635 A3 1.92969 -0.00001 0.00000 0.00019 0.00019 1.92988 A4 1.96955 0.00000 0.00000 -0.00002 -0.00002 1.96953 A5 1.92765 0.00000 0.00000 0.00034 0.00034 1.92799 A6 1.74129 -0.00000 0.00000 -0.00053 -0.00053 1.74076 A7 2.11336 -0.00001 0.00000 -0.00006 -0.00006 2.11330 A8 2.03808 0.00001 0.00000 0.00009 0.00009 2.03817 A9 2.13157 0.00000 0.00000 -0.00003 -0.00003 2.13154 A10 2.08254 -0.00001 0.00000 -0.00003 -0.00003 2.08251 A11 2.11013 -0.00000 0.00000 -0.00004 -0.00004 2.11009 A12 2.09034 0.00001 0.00000 0.00008 0.00008 2.09041 A13 2.14776 0.00000 0.00000 -0.00000 -0.00000 2.14776 A14 2.07263 0.00000 0.00000 0.00007 0.00007 2.07270 A15 2.06279 -0.00001 0.00000 -0.00007 -0.00007 2.06272 A16 2.08463 0.00000 0.00000 -0.00002 -0.00002 2.08461 A17 2.09529 -0.00001 0.00000 -0.00009 -0.00009 2.09521 A18 2.10324 0.00001 0.00000 0.00010 0.00010 2.10335 A19 2.10250 0.00000 0.00000 -0.00001 -0.00001 2.10249 A20 2.06851 -0.00002 0.00000 -0.00007 -0.00007 2.06844 A21 2.11196 0.00002 0.00000 0.00008 0.00008 2.11204 A22 2.03901 0.00000 0.00000 -0.00001 -0.00001 2.03900 A23 1.97081 -0.00000 0.00000 -0.00022 -0.00022 1.97059 A24 2.27322 -0.00000 0.00000 0.00023 0.00023 2.27345 D1 -0.00385 -0.00000 0.00000 -0.00020 -0.00020 -0.00405 D2 -3.12573 -0.00000 0.00000 -0.00018 -0.00018 -3.12592 D3 2.19357 0.00000 0.00000 -0.00032 -0.00032 2.19325 D4 -0.92831 0.00000 0.00000 -0.00030 -0.00030 -0.92862 D5 -2.22466 -0.00000 0.00000 -0.00096 -0.00096 -2.22562 D6 0.93664 -0.00001 0.00000 -0.00095 -0.00095 0.93570 D7 0.01702 -0.00001 0.00000 -0.00017 -0.00017 0.01686 D8 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D9 -2.11217 -0.00000 0.00000 0.00006 0.00006 -2.11211 D10 1.05132 0.00000 0.00000 0.00022 0.00022 1.05154 D11 2.23883 -0.00001 0.00000 0.00052 0.00052 2.23935 D12 -0.88086 -0.00000 0.00000 0.00067 0.00067 -0.88019 D13 -2.00748 -0.00001 0.00000 -0.00152 -0.00152 -2.00900 D14 1.11748 -0.00000 0.00000 -0.00121 -0.00121 1.11626 D15 0.22997 -0.00000 0.00000 -0.00154 -0.00154 0.22844 D16 -2.92826 0.00000 0.00000 -0.00123 -0.00123 -2.92949 D17 2.27560 0.00000 0.00000 -0.00145 -0.00145 2.27415 D18 -0.88263 0.00001 0.00000 -0.00114 -0.00114 -0.88378 D19 -0.01934 0.00001 0.00000 0.00040 0.00040 -0.01894 D20 -3.14051 0.00000 0.00000 0.00020 0.00020 -3.14031 D21 3.10147 0.00001 0.00000 0.00038 0.00038 3.10185 D22 -0.01970 0.00000 0.00000 0.00019 0.00019 -0.01951 D23 0.03177 -0.00000 0.00000 -0.00025 -0.00025 0.03152 D24 -3.10737 -0.00000 0.00000 -0.00031 -0.00031 -3.10767 D25 -3.13000 -0.00000 0.00000 -0.00006 -0.00006 -3.13006 D26 0.01404 -0.00000 0.00000 -0.00012 -0.00012 0.01392 D27 -0.01852 -0.00000 0.00000 -0.00012 -0.00012 -0.01864 D28 3.11577 -0.00000 0.00000 -0.00019 -0.00019 3.11558 D29 3.12063 -0.00000 0.00000 -0.00006 -0.00006 3.12057 D30 -0.02826 -0.00000 0.00000 -0.00013 -0.00013 -0.02839 D31 -0.00628 0.00001 0.00000 0.00032 0.00032 -0.00597 D32 3.11286 0.00000 0.00000 0.00016 0.00016 3.11302 D33 -3.14054 0.00001 0.00000 0.00038 0.00038 -3.14015 D34 -0.02139 0.00000 0.00000 0.00023 0.00023 -0.02117 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-8.686276D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4778 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4806 -DE/DX = 0.0 ! ! R3 R(1,12) 1.6447 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3554 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4161 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0821 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3976 -DE/DX = 0.0 ! ! R10 R(4,9) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3739 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R13 R(6,7) 1.8505 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1998 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.2009 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6135 -DE/DX = 0.0 ! ! A2 A(2,1,12) 105.2151 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.5739 -DE/DX = 0.0 ! ! A4 A(6,1,12) 112.8458 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.4659 -DE/DX = 0.0 ! ! A6 A(12,1,15) 99.7382 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0831 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.7785 -DE/DX = 0.0 ! ! A9 A(3,2,11) 122.1283 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.3189 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.899 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.772 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.0576 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.7571 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.1852 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.4393 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.0465 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.5129 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.4638 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.5127 -DE/DX = 0.0 ! ! A21 A(5,6,7) 121.0111 -DE/DX = 0.0 ! ! A22 A(1,12,13) 116.8261 -DE/DX = 0.0 ! ! A23 A(1,12,14) 112.9064 -DE/DX = 0.0 ! ! A24 A(13,12,14) 130.2592 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2321 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.1018 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 125.6639 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -53.2058 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -127.5188 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 53.6115 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.9657 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -177.7708 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -121.0148 -DE/DX = 0.0 ! ! D10 D(12,1,6,7) 60.2487 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 128.3055 -DE/DX = 0.0 ! ! D12 D(15,1,6,7) -50.431 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) -115.1069 -DE/DX = 0.0 ! ! D14 D(2,1,12,14) 63.9571 -DE/DX = 0.0 ! ! D15 D(6,1,12,13) 13.0886 -DE/DX = 0.0 ! ! D16 D(6,1,12,14) -167.8474 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) 130.2993 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) -50.6367 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -1.0854 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) -179.9264 -DE/DX = 0.0 ! ! D21 D(11,2,3,4) 177.723 -DE/DX = 0.0 ! ! D22 D(11,2,3,10) -1.118 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 1.8062 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -178.0565 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.3395 -DE/DX = 0.0 ! ! D26 D(10,3,4,9) 0.7978 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.0679 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 178.5097 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) 178.7956 -DE/DX = 0.0 ! ! D30 D(9,4,5,8) -1.6268 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.3419 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 178.3627 -DE/DX = 0.0 ! ! D33 D(8,5,6,1) -179.9175 -DE/DX = 0.0 ! ! D34 D(8,5,6,7) -1.2129 -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 0.268015D+01 0.681227D+01 0.227233D+02 x 0.114967D+01 0.292216D+01 0.974727D+01 y 0.103006D+01 0.261814D+01 0.873319D+01 z 0.219100D+01 0.556896D+01 0.185760D+02 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 0.111010D+03 0.164499D+02 0.183030D+02 aniso 0.668984D+02 0.991331D+01 0.110300D+02 xx 0.119212D+03 0.176654D+02 0.196554D+02 yx 0.137684D+02 0.204026D+01 0.227010D+01 yy 0.715857D+02 0.106079D+02 0.118029D+02 zx 0.450683D+00 0.667844D-01 0.743077D-01 zy 0.196798D+01 0.291625D+00 0.324477D+00 zz 0.142231D+03 0.210765D+02 0.234507D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04022177 0.04595553 0.06654109 6 -1.18657352 -1.11350867 2.29152909 6 0.18342011 -1.82979551 4.33363230 6 2.83916214 -1.49960910 4.31153431 6 4.13680342 -0.39476518 2.29394779 6 2.81460620 0.38417388 0.19954995 35 4.43784672 1.93401705 -2.48181843 1 6.16380263 -0.14659176 2.39328596 1 3.92549722 -2.13474726 5.93024210 1 -0.72042325 -2.67991946 5.95893289 1 -3.21315600 -1.38977960 2.18811925 7 -0.84877562 -1.68916963 -2.35205330 8 0.77444899 -2.84550809 -3.43350108 8 -3.08591966 -1.60582123 -2.72474559 1 -0.88296475 1.83163192 -0.42423346 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.268015D+01 0.681227D+01 0.227233D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.268015D+01 0.681227D+01 0.227233D+02 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 0.111010D+03 0.164499D+02 0.183030D+02 aniso 0.668984D+02 0.991331D+01 0.110300D+02 xx 0.120616D+03 0.178735D+02 0.198869D+02 yx 0.184009D+02 0.272673D+01 0.303389D+01 yy 0.787593D+02 0.116709D+02 0.129857D+02 zx -0.241380D+01 -0.357688D+00 -0.397982D+00 zy -0.180231D+02 -0.267074D+01 -0.297160D+01 zz 0.133653D+03 0.198053D+02 0.220364D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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) ortho-nitro arenium from bromoben zene\\1,1\C,0.0320281203,0.033944549,0.0103090788\C,0.0092721221,-0.01 83542002,1.4871154336\C,1.1587713736,-0.0170340455,2.2052203028\C,2.40 09860264,0.0115226138,1.5256725614\C,2.5071371447,0.0760467507,0.13361 44272\C,1.3654921814,0.0922564916,-0.6307044641\Br,1.454465279,0.22249 91525,-2.4743243152\H,3.4818214577,0.1196082389,-0.3340003817\H,3.3155 732378,-0.0201985549,2.1085026389\H,1.1386389603,-0.0564052696,3.28638 29214\H,-0.9647895443,-0.076423969,1.9585886558\N,-0.8565004714,-1.258 8383939,-0.4812855876\O,-0.2744664057,-2.1188736852,-1.0824045287\O,-2 .0090930319,-1.1867307337,-0.1516455535\H,-0.6041578209,0.8465889594,- 0.355607753\\Version=ES64L-G16RevC.01\State=1-A\HF=-3010.6888244\RMSD= 5.982e-09\RMSF=3.216e-05\ZeroPoint=0.1026692\Thermal=0.1116263\ETot=-3 010.5771981\HTot=-3010.5762539\GTot=-3010.6223341\Dipole=1.1496653,1.0 30057,2.190997\DipoleDeriv=-0.647534,-0.3943431,-0.0441933,-0.4488255, -0.3212903,-0.1719049,-0.3361318,-0.2381805,-0.1916719,0.381763,0.0290 83,-0.1442086,-0.0680419,-0.0621147,-0.0098867,0.5927569,0.2458658,-0. 0934488,-0.8866764,-0.1963802,0.5378309,0.0183188,-0.0201658,0.0510836 ,-0.0971012,-0.0279595,0.2282337,0.5879048,0.076879,-0.4404446,0.00076 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BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 2 hours 0 minutes 16.8 seconds. Elapsed time: 0 days 0 hours 10 minutes 2.5 seconds. File lengths (MBytes): RWF= 174 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 15 06:25:16 2022.