Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126958/Gau-73049.inp" -scrdir="/scratch/webmo-1704971/126958/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 73050. 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 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C4H5NBr(+1) 2-position bromonium arenium pyrrole ------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 Br 1 B10 2 A9 3 D8 0 Variables: B1 1.84227 B2 1.66526 B3 1.41856 B4 1.47564 B5 1.08325 B6 1.08134 B7 1.08464 B8 0.90771 B9 1.09242 B10 1.96292 A1 91.19361 A2 115.69911 A3 106.20133 A4 120.00524 A5 125.30842 A6 119.56101 A7 129.94784 A8 107.99176 A9 111.10813 D1 0.92654 D2 -0.91433 D3 -179.28948 D4 179.92731 D5 -179.33574 D6 -157.51873 D7 121.21377 D8 -122.14699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8423 estimate D2E/DX2 ! ! R2 R(1,5) 1.4756 estimate D2E/DX2 ! ! R3 R(1,10) 1.0924 estimate D2E/DX2 ! ! R4 R(1,11) 1.9629 estimate D2E/DX2 ! ! R5 R(2,3) 1.6653 estimate D2E/DX2 ! ! R6 R(2,9) 0.9077 estimate D2E/DX2 ! ! R7 R(3,4) 1.4186 estimate D2E/DX2 ! ! R8 R(3,8) 1.0846 estimate D2E/DX2 ! ! R9 R(4,5) 1.3563 estimate D2E/DX2 ! ! R10 R(4,7) 1.0813 estimate D2E/DX2 ! ! R11 R(5,6) 1.0833 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.2013 estimate D2E/DX2 ! ! A2 A(2,1,10) 107.9918 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.1081 estimate D2E/DX2 ! ! A4 A(5,1,10) 113.5494 estimate D2E/DX2 ! ! A5 A(5,1,11) 111.3481 estimate D2E/DX2 ! ! A6 A(10,1,11) 106.6543 estimate D2E/DX2 ! ! A7 A(1,2,3) 91.1936 estimate D2E/DX2 ! ! A8 A(1,2,9) 134.3858 estimate D2E/DX2 ! ! A9 A(3,2,9) 129.9478 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.6991 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.561 estimate D2E/DX2 ! ! A12 A(4,3,8) 124.7393 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.1097 estimate D2E/DX2 ! ! A14 A(3,4,7) 122.5819 estimate D2E/DX2 ! ! A15 A(5,4,7) 125.3084 estimate D2E/DX2 ! ! A16 A(1,5,4) 114.7857 estimate D2E/DX2 ! ! A17 A(1,5,6) 120.0052 estimate D2E/DX2 ! ! A18 A(4,5,6) 125.2091 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.9143 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 155.875 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 121.2138 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -81.997 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -122.147 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 34.6423 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.751 estimate D2E/DX2 ! ! D8 D(2,1,5,6) -179.2895 estimate D2E/DX2 ! ! D9 D(10,1,5,4) -117.7719 estimate D2E/DX2 ! ! D10 D(10,1,5,6) 62.1876 estimate D2E/DX2 ! ! D11 D(11,1,5,4) 121.8295 estimate D2E/DX2 ! ! D12 D(11,1,5,6) -58.211 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.9265 estimate D2E/DX2 ! ! D14 D(1,2,3,8) -179.3357 estimate D2E/DX2 ! ! D15 D(9,2,3,4) -157.5187 estimate D2E/DX2 ! ! D16 D(9,2,3,8) 22.219 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.6524 estimate D2E/DX2 ! ! D18 D(2,3,4,7) 179.2851 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 179.6252 estimate D2E/DX2 ! ! D20 D(8,3,4,7) -0.4373 estimate D2E/DX2 ! ! D21 D(3,4,5,1) -0.1372 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 179.9057 estimate D2E/DX2 ! ! D23 D(7,4,5,1) 179.9273 estimate D2E/DX2 ! ! D24 D(7,4,5,6) -0.0298 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= 63 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 7 0 0.000000 0.000000 1.842267 3 6 0 1.664896 0.000000 1.876956 4 6 0 2.306539 0.020670 0.611970 5 6 0 1.416861 0.022612 -0.411724 6 1 0 1.675127 0.038368 -1.463623 7 1 0 3.382482 0.034133 0.504944 8 1 0 2.180234 -0.010938 2.831284 9 1 0 -0.596185 0.255657 2.477196 10 1 0 -0.538444 -0.888596 -0.337427 11 35 0 -0.974375 1.550461 -0.706905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.842267 0.000000 3 C 2.508953 1.665257 0.000000 4 C 2.386432 2.614227 1.418564 0.000000 5 C 1.475643 2.662420 2.302192 1.356275 0.000000 6 H 2.224795 3.706269 3.340815 2.169580 1.083254 7 H 3.420134 3.637414 2.198564 1.081336 2.168889 8 H 3.573473 2.394095 1.084636 2.223131 3.331811 9 H 2.560722 0.907707 2.353324 3.458337 3.528813 10 H 1.092420 2.414662 3.247738 3.134015 2.158481 11 Br 1.962919 3.138728 4.005748 3.852803 2.852975 6 7 8 9 10 6 H 0.000000 7 H 2.605827 0.000000 8 H 4.324788 2.619025 0.000000 9 H 4.553693 4.446194 2.811574 0.000000 10 H 2.650939 4.115177 4.266406 3.038873 0.000000 11 Br 3.143073 4.769700 4.990822 3.458040 2.505104 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.253946 -0.016085 0.721599 2 7 0 1.241366 1.462964 0.240596 3 6 0 2.461467 0.498215 -0.354126 4 6 0 2.237460 -0.899909 -0.268141 5 6 0 1.045872 -1.191353 0.310357 6 1 0 0.661556 -2.189835 0.479986 7 1 0 2.950676 -1.627300 -0.630787 8 1 0 3.349666 0.957148 -0.774744 9 1 0 1.039427 2.328183 0.054723 10 1 0 0.073787 0.033924 1.797900 11 35 0 -1.507347 -0.002516 -0.144840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6026416 1.3204434 1.1493247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 367.4622390792 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.94D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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) = -2783.96708342 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0015 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.00377 -62.65746 -56.47812 -56.47313 -56.47287 Alpha occ. eigenvalues -- -14.57908 -10.50235 -10.49730 -10.44409 -10.41530 Alpha occ. eigenvalues -- -8.87562 -6.70899 -6.69313 -6.69232 -2.81868 Alpha occ. eigenvalues -- -2.81441 -2.81379 -2.80120 -2.80119 -1.10770 Alpha occ. eigenvalues -- -1.03179 -0.99692 -0.91716 -0.84749 -0.76519 Alpha occ. eigenvalues -- -0.74988 -0.68571 -0.64959 -0.63766 -0.61024 Alpha occ. eigenvalues -- -0.58264 -0.54405 -0.49175 -0.46499 -0.46086 Alpha virt. eigenvalues -- -0.33636 -0.22874 -0.20738 -0.17278 -0.16539 Alpha virt. eigenvalues -- -0.13467 -0.11613 -0.11574 -0.10001 -0.09355 Alpha virt. eigenvalues -- -0.08381 -0.06698 -0.06327 -0.05248 -0.04323 Alpha virt. eigenvalues -- -0.03640 -0.03336 -0.02397 -0.02024 -0.00929 Alpha virt. eigenvalues -- -0.00325 0.01267 0.01743 0.01904 0.03145 Alpha virt. eigenvalues -- 0.04034 0.04394 0.05861 0.06412 0.07441 Alpha virt. eigenvalues -- 0.07970 0.09552 0.11012 0.11673 0.14327 Alpha virt. eigenvalues -- 0.16124 0.16567 0.18497 0.19712 0.21355 Alpha virt. eigenvalues -- 0.22572 0.23685 0.25011 0.27649 0.28122 Alpha virt. eigenvalues -- 0.28313 0.30471 0.31309 0.32761 0.35319 Alpha virt. eigenvalues -- 0.37611 0.39105 0.39182 0.42075 0.42261 Alpha virt. eigenvalues -- 0.43717 0.45263 0.47606 0.48355 0.49617 Alpha virt. eigenvalues -- 0.50939 0.53172 0.57266 0.58783 0.60079 Alpha virt. eigenvalues -- 0.61120 0.61904 0.63191 0.64979 0.65516 Alpha virt. eigenvalues -- 0.67913 0.71977 0.73638 0.77473 0.80416 Alpha virt. eigenvalues -- 0.85361 0.89996 0.93961 0.95142 0.96538 Alpha virt. eigenvalues -- 1.00592 1.01687 1.02987 1.03991 1.05775 Alpha virt. eigenvalues -- 1.11577 1.15852 1.17677 1.19621 1.21809 Alpha virt. eigenvalues -- 1.22555 1.25984 1.30726 1.37647 1.43959 Alpha virt. eigenvalues -- 1.47084 1.51626 1.62915 1.64928 1.66666 Alpha virt. eigenvalues -- 1.67633 1.70533 1.74805 1.77140 1.78916 Alpha virt. eigenvalues -- 1.82884 1.85612 1.88347 1.89644 1.92609 Alpha virt. eigenvalues -- 1.98209 2.01470 2.07155 2.10260 2.14812 Alpha virt. eigenvalues -- 2.24343 2.35125 2.41019 2.47151 2.49333 Alpha virt. eigenvalues -- 2.53521 2.54593 2.57012 2.59639 2.63120 Alpha virt. eigenvalues -- 2.70410 2.74608 2.78453 2.84703 2.87493 Alpha virt. eigenvalues -- 2.91697 2.95735 2.99041 3.01380 3.13037 Alpha virt. eigenvalues -- 3.15387 3.16710 3.18473 3.22482 3.28030 Alpha virt. eigenvalues -- 3.30373 3.32929 3.34419 3.35794 3.40949 Alpha virt. eigenvalues -- 3.43855 3.46268 3.47317 3.53873 3.58237 Alpha virt. eigenvalues -- 3.62717 3.65613 3.74914 3.79673 3.96156 Alpha virt. eigenvalues -- 4.14206 4.25291 4.58252 4.66472 4.69216 Alpha virt. eigenvalues -- 4.77278 4.86749 5.13428 5.21755 6.03030 Alpha virt. eigenvalues -- 6.04190 6.10396 6.13169 6.17776 6.63071 Alpha virt. eigenvalues -- 7.39325 7.40281 7.55126 23.39191 23.59032 Alpha virt. eigenvalues -- 23.62592 23.87108 35.41836 47.84372 289.59470 Alpha virt. eigenvalues -- 289.60469 289.792711020.66082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111751 0.245309 -0.094585 0.013475 0.226526 -0.026582 2 N 0.245309 6.422173 0.368619 -0.009470 -0.082398 0.003033 3 C -0.094585 0.368619 4.873566 0.375473 0.032937 0.012206 4 C 0.013475 -0.009470 0.375473 4.859354 0.389071 -0.024577 5 C 0.226526 -0.082398 0.032937 0.389071 5.035441 0.394142 6 H -0.026582 0.003033 0.012206 -0.024577 0.394142 0.456906 7 H 0.007148 0.002867 -0.034169 0.405495 -0.025163 -0.002580 8 H 0.010222 -0.019920 0.374950 -0.013197 -0.005192 -0.000068 9 H -0.019168 0.398210 -0.016650 0.001075 0.007820 -0.000026 10 H 0.408315 -0.022136 -0.000948 -0.008697 -0.024859 -0.001512 11 Br 0.235451 -0.023041 0.008525 -0.000093 0.011463 -0.002950 7 8 9 10 11 1 C 0.007148 0.010222 -0.019168 0.408315 0.235451 2 N 0.002867 -0.019920 0.398210 -0.022136 -0.023041 3 C -0.034169 0.374950 -0.016650 -0.000948 0.008525 4 C 0.405495 -0.013197 0.001075 -0.008697 -0.000093 5 C -0.025163 -0.005192 0.007820 -0.024859 0.011463 6 H -0.002580 -0.000068 -0.000026 -0.001512 -0.002950 7 H 0.474796 -0.002150 -0.000045 -0.000151 -0.000419 8 H -0.002150 0.443737 -0.000222 -0.000149 -0.000551 9 H -0.000045 -0.000222 0.354097 0.000009 0.004335 10 H -0.000151 -0.000149 0.000009 0.457281 -0.036483 11 Br -0.000419 -0.000551 0.004335 -0.036483 34.633847 Mulliken charges: 1 1 C -0.117863 2 N -0.283247 3 C 0.100075 4 C 0.012091 5 C 0.040213 6 H 0.192008 7 H 0.174372 8 H 0.212541 9 H 0.270563 10 H 0.229331 11 Br 0.169917 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111468 2 N -0.012684 3 C 0.312615 4 C 0.186463 5 C 0.232221 11 Br 0.169917 Electronic spatial extent (au): = 929.0451 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4854 Y= -0.4024 Z= 0.3158 Tot= 6.5056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3162 YY= -33.6207 ZZ= -43.6414 XY= -0.3769 XZ= -3.8116 YZ= -1.5480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2099 YY= -0.0946 ZZ= -10.1153 XY= -0.3769 XZ= -3.8116 YZ= -1.5480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9061 YYY= 6.3430 ZZZ= 0.7891 XYY= 2.5100 XXY= 1.1074 XXZ= -21.7331 XZZ= -14.1784 YZZ= -0.4081 YYZ= -2.3885 XYZ= -1.7248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.7321 YYYY= -160.8621 ZZZZ= -84.5321 XXXY= 6.8263 XXXZ= -37.5320 YYYX= 3.0551 YYYZ= -4.7893 ZZZX= 2.6140 ZZZY= -1.6044 XXYY= -136.8342 XXZZ= -138.7806 YYZZ= -56.0867 XXYZ= -3.2348 YYXZ= -6.7603 ZZXY= -0.3546 N-N= 3.674622390792D+02 E-N=-7.361384331321D+03 KE= 2.779673739206D+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 -0.023004228 0.012273629 0.042907757 2 7 0.257634981 -0.052489897 -0.195831809 3 6 -0.116869788 0.008204164 0.009642584 4 6 -0.018856205 -0.001925226 0.015358220 5 6 -0.010854119 0.002424693 0.015572719 6 1 -0.001832939 -0.002023298 -0.000838532 7 1 0.000200329 -0.000846274 0.002146174 8 1 -0.006283390 -0.000474649 0.002452933 9 1 -0.085238454 0.041815721 0.093374745 10 1 -0.000730782 0.000126988 0.008967944 11 35 0.005834595 -0.007085852 0.006247265 ------------------------------------------------------------------- Cartesian Forces: Max 0.257634981 RMS 0.065777090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140453966 RMS 0.030677999 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00398 0.00884 0.01103 0.01695 0.01716 Eigenvalues --- 0.02294 0.05766 0.07381 0.09365 0.12508 Eigenvalues --- 0.13468 0.15309 0.15492 0.16000 0.16000 Eigenvalues --- 0.16000 0.19987 0.22002 0.22451 0.33923 Eigenvalues --- 0.34534 0.35440 0.35604 0.35833 0.41054 Eigenvalues --- 0.51389 0.68432 RFO step: Lambda=-1.25129322D-01 EMin= 3.98219219D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.04183267 RMS(Int)= 0.00271792 Iteration 2 RMS(Cart)= 0.00346219 RMS(Int)= 0.00055438 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00055438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48138 -0.07692 0.00000 -0.14779 -0.14687 3.33451 R2 2.78856 -0.01820 0.00000 -0.01895 -0.01934 2.76923 R3 2.06437 -0.00251 0.00000 -0.00268 -0.00268 2.06170 R4 3.70938 -0.01074 0.00000 -0.01922 -0.01922 3.69016 R5 3.14688 -0.14045 0.00000 -0.21683 -0.21612 2.93076 R6 1.71532 0.13308 0.00000 0.08237 0.08237 1.79768 R7 2.68070 -0.02009 0.00000 -0.02028 -0.02076 2.65994 R8 2.04966 -0.00082 0.00000 -0.00086 -0.00086 2.04881 R9 2.56299 0.00255 0.00000 -0.00000 -0.00111 2.56188 R10 2.04343 -0.00002 0.00000 -0.00002 -0.00002 2.04341 R11 2.04705 0.00035 0.00000 0.00036 0.00036 2.04742 A1 1.85356 -0.02842 0.00000 -0.03760 -0.03703 1.81653 A2 1.88481 0.00198 0.00000 -0.00538 -0.00533 1.87948 A3 1.93920 0.00670 0.00000 0.00600 0.00577 1.94498 A4 1.98181 0.01103 0.00000 0.01732 0.01674 1.99855 A5 1.94339 0.00982 0.00000 0.01261 0.01239 1.95578 A6 1.86147 -0.00076 0.00000 0.00694 0.00678 1.86825 A7 1.59163 0.05080 0.00000 0.08068 0.08271 1.67434 A8 2.34548 -0.02336 0.00000 -0.03727 -0.03809 2.30739 A9 2.26802 -0.02739 0.00000 -0.04397 -0.04491 2.22310 A10 2.01933 -0.01322 0.00000 -0.02067 -0.02040 1.99893 A11 2.08673 -0.00025 0.00000 -0.00171 -0.00186 2.08488 A12 2.17711 0.01348 0.00000 0.02241 0.02227 2.19938 A13 1.95668 -0.00170 0.00000 -0.00871 -0.01022 1.94646 A14 2.13946 -0.00136 0.00000 0.00047 0.00123 2.14068 A15 2.18704 0.00306 0.00000 0.00824 0.00899 2.19604 A16 2.00339 -0.00742 0.00000 -0.01355 -0.01494 1.98845 A17 2.09449 0.00167 0.00000 0.00318 0.00387 2.09836 A18 2.18531 0.00575 0.00000 0.01037 0.01106 2.19637 D1 -0.01596 0.00161 0.00000 0.00567 0.00570 -0.01025 D2 2.72053 0.00112 0.00000 0.00321 0.00327 2.72380 D3 2.11558 -0.00032 0.00000 0.00197 0.00223 2.11781 D4 -1.43112 -0.00082 0.00000 -0.00049 -0.00020 -1.43132 D5 -2.13187 0.00366 0.00000 0.01050 0.01046 -2.12140 D6 0.60462 0.00317 0.00000 0.00803 0.00803 0.61266 D7 0.01311 -0.00171 0.00000 -0.00448 -0.00428 0.00882 D8 -3.12919 -0.00254 0.00000 -0.00697 -0.00688 -3.13607 D9 -2.05551 0.00819 0.00000 0.01690 0.01714 -2.03837 D10 1.08538 0.00736 0.00000 0.01440 0.01454 1.09992 D11 2.12633 -0.00585 0.00000 -0.01367 -0.01359 2.11273 D12 -1.01597 -0.00668 0.00000 -0.01617 -0.01619 -1.03216 D13 0.01617 -0.00172 0.00000 -0.00661 -0.00664 0.00953 D14 -3.13000 0.00003 0.00000 -0.00023 -0.00037 -3.13037 D15 -2.74922 -0.00129 0.00000 -0.00448 -0.00442 -2.75364 D16 0.38779 0.00046 0.00000 0.00190 0.00185 0.38964 D17 -0.01139 0.00153 0.00000 0.00605 0.00589 -0.00549 D18 3.12912 0.00183 0.00000 0.00627 0.00624 3.13536 D19 3.13505 -0.00027 0.00000 -0.00063 -0.00078 3.13428 D20 -0.00763 0.00003 0.00000 -0.00040 -0.00043 -0.00806 D21 -0.00239 0.00008 0.00000 -0.00068 -0.00064 -0.00303 D22 3.13995 0.00096 0.00000 0.00197 0.00214 -3.14110 D23 3.14032 -0.00023 0.00000 -0.00090 -0.00099 3.13933 D24 -0.00052 0.00065 0.00000 0.00175 0.00178 0.00126 Item Value Threshold Converged? Maximum Force 0.140454 0.000450 NO RMS Force 0.030678 0.000300 NO Maximum Displacement 0.160332 0.001800 NO RMS Displacement 0.044276 0.001200 NO Predicted change in Energy=-5.266812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007640 -0.000844 0.006948 2 7 0 0.084844 -0.006276 1.769795 3 6 0 1.632945 0.001796 1.862469 4 6 0 2.292704 0.021695 0.619246 5 6 0 1.411894 0.022721 -0.411317 6 1 0 1.667276 0.035853 -1.464152 7 1 0 3.370322 0.034955 0.530790 8 1 0 2.108782 -0.009456 2.836584 9 1 0 -0.535048 0.267456 2.437450 10 1 0 -0.542181 -0.890571 -0.303491 11 35 0 -0.982044 1.545040 -0.659383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.764546 0.000000 3 C 2.466694 1.550893 0.000000 4 C 2.365785 2.489818 1.407580 0.000000 5 C 1.465411 2.553263 2.284601 1.355687 0.000000 6 H 2.218079 3.600595 3.326972 2.175295 1.083446 7 H 3.403428 3.511581 2.189280 1.081323 2.173282 8 H 3.524446 2.287875 1.084181 2.225171 3.321979 9 H 2.504763 0.951293 2.258622 3.370823 3.459183 10 H 1.091004 2.339584 3.196697 3.117731 2.159662 11 Br 1.952749 3.073393 3.947088 3.831377 2.847795 6 7 8 9 10 6 H 0.000000 7 H 2.623006 0.000000 8 H 4.323576 2.628715 0.000000 9 H 4.486242 4.352163 2.688090 0.000000 10 H 2.662160 4.106130 4.202861 2.975539 0.000000 11 Br 3.153442 4.758146 4.918481 3.379705 2.500468 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.255932 -0.035145 0.718338 2 7 0 1.232847 1.359213 0.254630 3 6 0 2.409030 0.540718 -0.338606 4 6 0 2.234988 -0.855058 -0.285662 5 6 0 1.054050 -1.187520 0.291174 6 1 0 0.686594 -2.194358 0.449633 7 1 0 2.970683 -1.549616 -0.667240 8 1 0 3.269095 1.060951 -0.744925 9 1 0 1.006748 2.264101 0.067506 10 1 0 0.084868 0.023065 1.794274 11 35 0 -1.496341 0.002954 -0.142661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9397955 1.3432021 1.1794084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 372.4165835019 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.76D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999932 -0.011394 -0.000743 -0.002374 Ang= -1.34 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) = -2784.02426489 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.020092663 0.008734901 0.051797148 2 7 0.196689848 -0.027042975 -0.133286575 3 6 -0.121210557 0.004885321 0.010888929 4 6 -0.006578420 -0.002017895 0.002726048 5 6 -0.002851496 0.001398736 0.009471095 6 1 -0.000782531 -0.001736459 0.000026994 7 1 -0.000376860 -0.000708695 0.000657978 8 1 -0.003682686 0.000432199 0.001093554 9 1 -0.044589377 0.020219031 0.046425671 10 1 -0.000025183 -0.000340672 0.005950209 11 35 0.003499926 -0.003823492 0.004248950 ------------------------------------------------------------------- Cartesian Forces: Max 0.196689848 RMS 0.049232888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127287358 RMS 0.023604682 Search for a local minimum. Step number 2 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.72D-02 DEPred=-5.27D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0658D-01 Trust test= 1.09D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05586788 RMS(Int)= 0.03421919 Iteration 2 RMS(Cart)= 0.03946072 RMS(Int)= 0.00461734 Iteration 3 RMS(Cart)= 0.00359836 RMS(Int)= 0.00350032 Iteration 4 RMS(Cart)= 0.00000683 RMS(Int)= 0.00350032 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00350032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33451 -0.06973 -0.29374 0.00000 -0.28717 3.04734 R2 2.76923 -0.00925 -0.03867 0.00000 -0.04099 2.72823 R3 2.06170 -0.00140 -0.00535 0.00000 -0.00535 2.05635 R4 3.69016 -0.00625 -0.03844 0.00000 -0.03844 3.65172 R5 2.93076 -0.12729 -0.43223 0.00000 -0.42702 2.50374 R6 1.79768 0.06746 0.16473 0.00000 0.16473 1.96241 R7 2.65994 -0.00527 -0.04151 0.00000 -0.04447 2.61547 R8 2.04881 -0.00064 -0.00172 0.00000 -0.00172 2.04709 R9 2.56188 -0.00267 -0.00222 0.00000 -0.00966 2.55221 R10 2.04341 -0.00044 -0.00005 0.00000 -0.00005 2.04336 R11 2.04742 -0.00023 0.00072 0.00000 0.00072 2.04814 A1 1.81653 -0.01893 -0.07406 0.00000 -0.06979 1.74675 A2 1.87948 0.00158 -0.01065 0.00000 -0.01046 1.86902 A3 1.94498 0.00380 0.01155 0.00000 0.00987 1.95484 A4 1.99855 0.00615 0.03347 0.00000 0.02983 2.02838 A5 1.95578 0.00745 0.02477 0.00000 0.02322 1.97900 A6 1.86825 -0.00028 0.01357 0.00000 0.01277 1.88102 A7 1.67434 0.04338 0.16542 0.00000 0.17727 1.85161 A8 2.30739 -0.02157 -0.07617 0.00000 -0.08086 2.22653 A9 2.22310 -0.02117 -0.08983 0.00000 -0.09515 2.12795 A10 1.99893 -0.00647 -0.04081 0.00000 -0.03856 1.96036 A11 2.08488 -0.00064 -0.00371 0.00000 -0.00488 2.08000 A12 2.19938 0.00711 0.04453 0.00000 0.04335 2.24273 A13 1.94646 -0.00720 -0.02044 0.00000 -0.03010 1.91636 A14 2.14068 0.00295 0.00245 0.00000 0.00728 2.14797 A15 2.19604 0.00424 0.01799 0.00000 0.02282 2.21886 A16 1.98845 -0.01077 -0.02988 0.00000 -0.03876 1.94968 A17 2.09836 0.00459 0.00775 0.00000 0.01219 2.11055 A18 2.19637 0.00617 0.02212 0.00000 0.02654 2.22291 D1 -0.01025 0.00138 0.01141 0.00000 0.01165 0.00140 D2 2.72380 0.00251 0.00655 0.00000 0.00695 2.73076 D3 2.11781 -0.00078 0.00446 0.00000 0.00602 2.12383 D4 -1.43132 0.00035 -0.00040 0.00000 0.00132 -1.42999 D5 -2.12140 0.00196 0.02093 0.00000 0.02065 -2.10076 D6 0.61266 0.00309 0.01607 0.00000 0.01595 0.62860 D7 0.00882 -0.00113 -0.00857 0.00000 -0.00720 0.00163 D8 -3.13607 -0.00187 -0.01377 0.00000 -0.01306 3.13405 D9 -2.03837 0.00593 0.03428 0.00000 0.03553 -2.00284 D10 1.09992 0.00518 0.02909 0.00000 0.02966 1.12958 D11 2.11273 -0.00431 -0.02718 0.00000 -0.02649 2.08625 D12 -1.03216 -0.00505 -0.03238 0.00000 -0.03236 -1.06452 D13 0.00953 -0.00162 -0.01328 0.00000 -0.01346 -0.00393 D14 -3.13037 -0.00040 -0.00074 0.00000 -0.00169 -3.13206 D15 -2.75364 -0.00132 -0.00885 0.00000 -0.00840 -2.76205 D16 0.38964 -0.00010 0.00370 0.00000 0.00337 0.39301 D17 -0.00549 0.00147 0.01179 0.00000 0.01069 0.00519 D18 3.13536 0.00149 0.01248 0.00000 0.01218 -3.13565 D19 3.13428 0.00015 -0.00155 0.00000 -0.00251 3.13176 D20 -0.00806 0.00016 -0.00085 0.00000 -0.00102 -0.00908 D21 -0.00303 -0.00016 -0.00127 0.00000 -0.00105 -0.00408 D22 -3.14110 0.00063 0.00428 0.00000 0.00532 -3.13577 D23 3.13933 -0.00018 -0.00198 0.00000 -0.00262 3.13671 D24 0.00126 0.00062 0.00357 0.00000 0.00376 0.00502 Item Value Threshold Converged? Maximum Force 0.127287 0.000450 NO RMS Force 0.023605 0.000300 NO Maximum Displacement 0.312657 0.001800 NO RMS Displacement 0.092214 0.001200 NO Predicted change in Energy=-7.900743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032129 -0.003294 0.029631 2 7 0 0.250295 -0.015941 1.627335 3 6 0 1.561101 0.004725 1.819112 4 6 0 2.266314 0.024107 0.628362 5 6 0 1.406119 0.022990 -0.412844 6 1 0 1.651269 0.030512 -1.468558 7 1 0 3.346563 0.037051 0.582549 8 1 0 1.946987 -0.008032 2.831242 9 1 0 -0.416822 0.294853 2.359982 10 1 0 -0.537096 -0.895803 -0.222415 11 35 0 -0.989726 1.531201 -0.549456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.612581 0.000000 3 C 2.353734 1.324922 0.000000 4 C 2.313182 2.250308 1.384047 0.000000 5 C 1.443718 2.345161 2.237405 1.350573 0.000000 6 H 2.206201 3.398447 3.289007 2.185267 1.083829 7 H 3.360479 3.268221 2.172098 1.081297 2.180901 8 H 3.393483 2.080437 1.083272 2.226136 3.289011 9 H 2.391858 1.038465 2.070965 3.204845 3.329503 10 H 1.088172 2.194475 3.062877 3.070694 2.157899 11 Br 1.932409 2.944439 3.800916 3.776293 2.834332 6 7 8 9 10 6 H 0.000000 7 H 2.661034 0.000000 8 H 4.310129 2.649050 0.000000 9 H 4.359426 4.169988 2.429284 0.000000 10 H 2.683258 4.074431 4.035298 2.846208 0.000000 11 Br 3.173590 4.724121 4.735255 3.212725 2.490418 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.268065 -0.075038 0.706502 2 7 0 1.211477 1.159480 0.274813 3 6 0 2.279274 0.623012 -0.297403 4 6 0 2.223257 -0.759669 -0.322728 5 6 0 1.073545 -1.181453 0.246753 6 1 0 0.742842 -2.204824 0.381042 7 1 0 3.006325 -1.374258 -0.744971 8 1 0 3.065011 1.272877 -0.663150 9 1 0 0.925933 2.141220 0.092993 10 1 0 0.119348 -0.002937 1.782050 11 35 0 -1.468704 0.011727 -0.136297 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6413338 1.4036969 1.2492910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 384.0999079258 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.41D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999657 -0.025396 -0.001998 -0.006065 Ang= -3.00 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) = -2784.08949739 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0013 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 -0.015521988 0.001194861 0.053634493 2 7 0.009048523 0.013242052 -0.026882827 3 6 -0.045110065 -0.001777407 0.027019485 4 6 0.028665250 -0.002327032 -0.027567175 5 6 0.016080312 -0.000471603 -0.009332022 6 1 0.001324785 -0.001144277 0.001849241 7 1 -0.001061630 -0.000500388 -0.002315512 8 1 0.002935143 0.002623066 -0.000270269 9 1 0.005233021 -0.012084444 -0.016691399 10 1 0.000249637 -0.001699188 -0.000303678 11 35 -0.001842987 0.002944361 0.000859662 ------------------------------------------------------------------- Cartesian Forces: Max 0.053634493 RMS 0.016784434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041087989 RMS 0.009413718 Search for a local minimum. Step number 3 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00817 0.01134 0.01669 0.01711 Eigenvalues --- 0.02302 0.06495 0.07766 0.08485 0.11983 Eigenvalues --- 0.12861 0.14581 0.15513 0.15998 0.15999 Eigenvalues --- 0.16026 0.21827 0.22236 0.24819 0.34378 Eigenvalues --- 0.34557 0.35443 0.35607 0.35834 0.43904 Eigenvalues --- 0.51003 0.61803 RFO step: Lambda=-1.95382337D-02 EMin= 3.69000318D-03 Quartic linear search produced a step of 0.11589. Iteration 1 RMS(Cart)= 0.05692622 RMS(Int)= 0.01095958 Iteration 2 RMS(Cart)= 0.01440534 RMS(Int)= 0.00114071 Iteration 3 RMS(Cart)= 0.00004056 RMS(Int)= 0.00114031 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04734 -0.04109 -0.03328 -0.24865 -0.28138 2.76596 R2 2.72823 0.02191 -0.00475 0.06637 0.06132 2.78955 R3 2.05635 0.00133 -0.00062 0.00422 0.00360 2.05995 R4 3.65172 0.00305 -0.00445 0.02345 0.01899 3.67072 R5 2.50374 -0.01557 -0.04949 -0.01977 -0.06871 2.43503 R6 1.96241 -0.01875 0.01909 -0.02994 -0.01085 1.95156 R7 2.61547 0.03427 -0.00515 0.08354 0.07829 2.69376 R8 2.04709 0.00076 -0.00020 0.00235 0.00215 2.04924 R9 2.55221 -0.00328 -0.00112 -0.00588 -0.00769 2.54452 R10 2.04336 -0.00097 -0.00001 -0.00270 -0.00270 2.04065 R11 2.04814 -0.00151 0.00008 -0.00433 -0.00424 2.04390 A1 1.74675 0.00738 -0.00809 0.04373 0.03605 1.78280 A2 1.86902 -0.00216 -0.00121 -0.00710 -0.00778 1.86124 A3 1.95484 -0.00442 0.00114 -0.01685 -0.01668 1.93816 A4 2.02838 -0.00412 0.00346 -0.03295 -0.02902 1.99935 A5 1.97900 0.00129 0.00269 0.01442 0.01636 1.99536 A6 1.88102 0.00169 0.00148 -0.00114 0.00024 1.88126 A7 1.85161 0.01034 0.02054 0.03766 0.05781 1.90942 A8 2.22653 -0.01089 -0.00937 -0.04196 -0.05479 2.17175 A9 2.12795 0.00158 -0.01103 0.04122 0.02944 2.15739 A10 1.96036 0.00057 -0.00447 0.00239 -0.00155 1.95882 A11 2.08000 0.00267 -0.00057 0.01934 0.01853 2.09853 A12 2.24273 -0.00324 0.00502 -0.02178 -0.01709 2.22564 A13 1.91636 -0.01330 -0.00349 -0.06218 -0.06625 1.85011 A14 2.14797 0.00906 0.00084 0.04626 0.04732 2.19528 A15 2.21886 0.00425 0.00264 0.01593 0.01882 2.23768 A16 1.94968 -0.00499 -0.00449 -0.02178 -0.02703 1.92265 A17 2.11055 0.00422 0.00141 0.02197 0.02372 2.13427 A18 2.22291 0.00076 0.00308 -0.00031 0.00309 2.22601 D1 0.00140 0.00118 0.00135 0.02412 0.02580 0.02720 D2 2.73076 0.00524 0.00081 0.13191 0.13004 2.86080 D3 2.12383 -0.00082 0.00070 0.00498 0.00702 2.13085 D4 -1.42999 0.00324 0.00015 0.11277 0.11125 -1.31874 D5 -2.10076 -0.00258 0.00239 -0.01028 -0.00653 -2.10728 D6 0.62860 0.00147 0.00185 0.09751 0.09771 0.72632 D7 0.00163 -0.00011 -0.00083 -0.00311 -0.00327 -0.00164 D8 3.13405 -0.00051 -0.00151 -0.01554 -0.01679 3.11726 D9 -2.00284 -0.00040 0.00412 -0.00800 -0.00348 -2.00632 D10 1.12958 -0.00081 0.00344 -0.02043 -0.01700 1.11258 D11 2.08625 -0.00034 -0.00307 0.00961 0.00705 2.09330 D12 -1.06452 -0.00074 -0.00375 -0.00282 -0.00646 -1.07099 D13 -0.00393 -0.00183 -0.00156 -0.03708 -0.03909 -0.04302 D14 -3.13206 -0.00134 -0.00020 -0.03249 -0.03278 3.11835 D15 -2.76205 -0.00179 -0.00097 -0.11315 -0.11764 -2.87968 D16 0.39301 -0.00131 0.00039 -0.10856 -0.11133 0.28169 D17 0.00519 0.00180 0.00124 0.03661 0.03605 0.04125 D18 -3.13565 0.00093 0.00141 0.01971 0.02053 -3.11512 D19 3.13176 0.00132 -0.00029 0.03191 0.02953 -3.12189 D20 -0.00908 0.00045 -0.00012 0.01502 0.01401 0.00493 D21 -0.00408 -0.00088 -0.00012 -0.01809 -0.01752 -0.02161 D22 -3.13577 -0.00046 0.00062 -0.00480 -0.00323 -3.13900 D23 3.13671 0.00003 -0.00030 -0.00032 -0.00147 3.13524 D24 0.00502 0.00045 0.00044 0.01297 0.01282 0.01784 Item Value Threshold Converged? Maximum Force 0.041088 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.215992 0.001800 NO RMS Displacement 0.068450 0.001200 NO Predicted change in Energy=-1.372327D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050623 0.013746 0.100952 2 7 0 0.261849 -0.000104 1.549246 3 6 0 1.525877 0.029261 1.797763 4 6 0 2.310153 0.008637 0.607609 5 6 0 1.433811 0.017118 -0.414654 6 1 0 1.655810 0.004591 -1.473136 7 1 0 3.389062 0.003068 0.562458 8 1 0 1.880726 0.046556 2.822327 9 1 0 -0.463491 0.230161 2.247366 10 1 0 -0.520392 -0.883045 -0.139836 11 35 0 -1.006895 1.552379 -0.435158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463681 0.000000 3 C 2.248506 1.288561 0.000000 4 C 2.315643 2.254397 1.425476 0.000000 5 C 1.476168 2.287071 2.214365 1.346502 0.000000 6 H 2.248213 3.328355 3.273572 2.181212 1.081585 7 H 3.370203 3.279210 2.235648 1.079867 2.185852 8 H 3.279670 2.060018 1.084411 2.256285 3.267820 9 H 2.217711 1.032721 2.049412 3.229702 3.275896 10 H 1.090079 2.060214 2.962062 3.060353 2.169039 11 Br 1.942460 2.820953 3.704154 3.804381 2.883487 6 7 8 9 10 6 H 0.000000 7 H 2.673538 0.000000 8 H 4.301553 2.717348 0.000000 9 H 4.287710 4.211015 2.420669 0.000000 10 H 2.702118 4.069673 3.924785 2.634616 0.000000 11 Br 3.250084 4.766554 4.606199 3.039652 2.501038 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.305001 -0.054834 0.685512 2 7 0 1.100840 1.106969 0.286495 3 6 0 2.174780 0.708009 -0.303313 4 6 0 2.278232 -0.713424 -0.331749 5 6 0 1.153197 -1.179092 0.243158 6 1 0 0.873824 -2.211565 0.403705 7 1 0 3.097856 -1.278579 -0.749994 8 1 0 2.884581 1.429769 -0.692149 9 1 0 0.733963 2.069754 0.216091 10 1 0 0.171283 0.014272 1.765149 11 35 0 -1.455276 -0.009611 -0.134569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7737091 1.4340728 1.2770670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 388.0450398442 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.43D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999859 -0.006916 -0.001313 -0.015266 Ang= -1.93 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) = -2784.10172127 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0013 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 -0.008018001 -0.005878356 0.008686887 2 7 -0.018919756 0.015739033 0.005161858 3 6 0.017083305 -0.003602257 0.020651655 4 6 0.001437706 0.000202768 -0.004590463 5 6 0.003439193 -0.001099459 -0.010407089 6 1 -0.000445566 -0.000236739 0.000500142 7 1 -0.000958997 -0.000155385 0.000814078 8 1 0.001438544 0.001280264 -0.000602246 9 1 0.007148884 -0.008729750 -0.011227104 10 1 -0.000571858 -0.000225471 -0.007001394 11 35 -0.001633452 0.002705352 -0.001986325 ------------------------------------------------------------------- Cartesian Forces: Max 0.020651655 RMS 0.007795358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018418957 RMS 0.004315894 Search for a local minimum. Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.22D-02 DEPred=-1.37D-02 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 8.4853D-01 1.2926D+00 Trust test= 8.91D-01 RLast= 4.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00690 0.01112 0.01628 0.01710 Eigenvalues --- 0.02295 0.06393 0.07460 0.08510 0.13066 Eigenvalues --- 0.13985 0.15166 0.15555 0.15984 0.15996 Eigenvalues --- 0.16075 0.22244 0.23240 0.31385 0.34161 Eigenvalues --- 0.34673 0.35442 0.35600 0.35838 0.39032 Eigenvalues --- 0.51530 0.59254 RFO step: Lambda=-5.27199444D-03 EMin= 3.38789011D-03 Quartic linear search produced a step of -0.01044. Iteration 1 RMS(Cart)= 0.03601088 RMS(Int)= 0.00462819 Iteration 2 RMS(Cart)= 0.00319201 RMS(Int)= 0.00253224 Iteration 3 RMS(Cart)= 0.00001828 RMS(Int)= 0.00253211 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00253211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76596 0.00465 0.00294 -0.02101 -0.01676 2.74919 R2 2.78955 0.00609 -0.00064 0.02112 0.01962 2.80917 R3 2.05995 0.00203 -0.00004 0.00578 0.00574 2.06569 R4 3.67072 0.00358 -0.00020 0.02140 0.02120 3.69192 R5 2.43503 0.01842 0.00072 0.04552 0.04779 2.48282 R6 1.95156 -0.01456 0.00011 -0.02384 -0.02372 1.92784 R7 2.69376 0.00744 -0.00082 0.02423 0.02320 2.71696 R8 2.04924 -0.00008 -0.00002 -0.00014 -0.00016 2.04908 R9 2.54452 0.00610 0.00008 0.01213 0.01046 2.55498 R10 2.04065 -0.00099 0.00003 -0.00292 -0.00289 2.03777 R11 2.04390 -0.00058 0.00004 -0.00192 -0.00188 2.04202 A1 1.78280 -0.00008 -0.00038 -0.00466 -0.00275 1.78004 A2 1.86124 0.00496 0.00008 0.05301 0.05231 1.91355 A3 1.93816 0.00060 0.00017 0.00278 0.00238 1.94054 A4 1.99935 -0.00331 0.00030 -0.02942 -0.02884 1.97052 A5 1.99536 -0.00056 -0.00017 -0.00582 -0.00777 1.98759 A6 1.88126 -0.00096 -0.00000 -0.00962 -0.01009 1.87118 A7 1.90942 0.00325 -0.00060 0.03063 0.02534 1.93476 A8 2.17175 -0.00399 0.00057 -0.00137 -0.01214 2.15961 A9 2.15739 0.00162 -0.00031 0.03999 0.02899 2.18638 A10 1.95882 -0.00817 0.00002 -0.03924 -0.03645 1.92237 A11 2.09853 0.00570 -0.00019 0.02962 0.02787 2.12641 A12 2.22564 0.00248 0.00018 0.01012 0.00876 2.23440 A13 1.85011 0.00471 0.00069 0.01647 0.01690 1.86702 A14 2.19528 -0.00315 -0.00049 -0.01177 -0.01215 2.18313 A15 2.23768 -0.00157 -0.00020 -0.00457 -0.00465 2.23303 A16 1.92265 0.00031 0.00028 -0.00184 -0.00231 1.92034 A17 2.13427 -0.00052 -0.00025 -0.00054 -0.00042 2.13384 A18 2.22601 0.00020 -0.00003 0.00215 0.00248 2.22849 D1 0.02720 -0.00089 -0.00027 -0.03170 -0.03249 -0.00529 D2 2.86080 0.00251 -0.00136 0.20813 0.20392 3.06472 D3 2.13085 -0.00255 -0.00007 -0.04449 -0.04383 2.08701 D4 -1.31874 0.00085 -0.00116 0.19534 0.19258 -1.12616 D5 -2.10728 -0.00048 0.00007 -0.02346 -0.02288 -2.13016 D6 0.72632 0.00293 -0.00102 0.21637 0.21354 0.93985 D7 -0.00164 0.00084 0.00003 0.01891 0.01861 0.01697 D8 3.11726 0.00085 0.00018 0.00905 0.00934 3.12660 D9 -2.00632 -0.00351 0.00004 -0.02802 -0.02854 -2.03486 D10 1.11258 -0.00350 0.00018 -0.03788 -0.03780 1.07478 D11 2.09330 0.00122 -0.00007 0.01630 0.01580 2.10910 D12 -1.07099 0.00123 0.00007 0.00643 0.00653 -1.06445 D13 -0.04302 0.00082 0.00041 0.03478 0.03556 -0.00746 D14 3.11835 0.00027 0.00034 0.00995 0.01145 3.12980 D15 -2.87968 -0.00135 0.00123 -0.19385 -0.19645 -3.07614 D16 0.28169 -0.00190 0.00116 -0.21867 -0.22056 0.06112 D17 0.04125 -0.00026 -0.00038 -0.02236 -0.02281 0.01844 D18 -3.11512 -0.00051 -0.00021 -0.01284 -0.01257 -3.12769 D19 -3.12189 0.00037 -0.00031 0.00488 0.00341 -3.11848 D20 0.00493 0.00012 -0.00015 0.01440 0.01365 0.01858 D21 -0.02161 -0.00061 0.00018 -0.00101 -0.00002 -0.02163 D22 -3.13900 -0.00061 0.00003 0.00956 0.00993 -3.12907 D23 3.13524 -0.00034 0.00002 -0.01076 -0.01057 3.12467 D24 0.01784 -0.00034 -0.00013 -0.00020 -0.00062 0.01723 Item Value Threshold Converged? Maximum Force 0.018419 0.000450 NO RMS Force 0.004316 0.000300 NO Maximum Displacement 0.187074 0.001800 NO RMS Displacement 0.036905 0.001200 NO Predicted change in Energy=-3.317549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039771 0.028531 0.112718 2 7 0 0.262309 0.051940 1.550217 3 6 0 1.547145 0.045764 1.824752 4 6 0 2.313120 0.007713 0.608626 5 6 0 1.429538 0.015026 -0.414720 6 1 0 1.644452 -0.017176 -1.473234 7 1 0 3.389836 -0.016807 0.554801 8 1 0 1.914183 0.071448 2.844744 9 1 0 -0.486714 0.131165 2.238277 10 1 0 -0.526269 -0.866917 -0.156871 11 35 0 -1.010237 1.571683 -0.464373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454811 0.000000 3 C 2.281125 1.313853 0.000000 4 C 2.326902 2.257072 1.437751 0.000000 5 C 1.486549 2.285775 2.242769 1.352038 0.000000 6 H 2.256621 3.325110 3.300022 2.186751 1.080591 7 H 3.379412 3.282834 2.238795 1.078339 2.187179 8 H 3.313491 2.098777 1.084325 2.272319 3.295781 9 H 2.192196 1.020167 2.077229 3.241924 3.274738 10 H 1.093118 2.092918 3.009794 3.068077 2.160901 11 Br 1.953681 2.826228 3.756158 3.826491 2.894504 6 7 8 9 10 6 H 0.000000 7 H 2.675685 0.000000 8 H 4.327302 2.725652 0.000000 9 H 4.282429 4.228904 2.477029 0.000000 10 H 2.677108 4.070018 3.980706 2.595085 0.000000 11 Br 3.254174 4.787761 4.664031 3.107005 2.505105 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.305925 -0.040829 0.685276 2 7 0 1.101486 1.102474 0.265257 3 6 0 2.216170 0.710830 -0.309463 4 6 0 2.287236 -0.725079 -0.325011 5 6 0 1.150770 -1.182695 0.246862 6 1 0 0.863867 -2.210717 0.415785 7 1 0 3.104889 -1.300846 -0.728437 8 1 0 2.937750 1.419532 -0.700389 9 1 0 0.791430 2.070607 0.350842 10 1 0 0.161364 -0.009815 1.768349 11 35 0 -1.466580 -0.007413 -0.135684 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7584405 1.4118268 1.2585530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 385.8098881593 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.53D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000711 0.000477 0.001786 Ang= 0.23 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) = -2784.10422054 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0013 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 0.002062489 -0.003266517 0.002256436 2 7 0.006181546 0.003062469 0.010030167 3 6 -0.008805976 -0.000211164 -0.004267500 4 6 -0.003642748 0.000556090 -0.000786073 5 6 0.001787418 -0.001055439 -0.001312782 6 1 0.000034792 0.000557792 0.000099522 7 1 0.000269432 0.000302462 0.000442722 8 1 -0.000933993 -0.000392795 -0.000602481 9 1 0.003546337 -0.001268695 -0.003756792 10 1 -0.000481267 0.001171902 -0.001313087 11 35 -0.000018029 0.000543895 -0.000790131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010030167 RMS 0.003108451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010493191 RMS 0.001852252 Search for a local minimum. Step number 5 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.50D-03 DEPred=-3.32D-03 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 1.4270D+00 1.4485D+00 Trust test= 7.53D-01 RLast= 4.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00613 0.01102 0.01628 0.01726 Eigenvalues --- 0.02297 0.06076 0.07410 0.08060 0.13752 Eigenvalues --- 0.14294 0.15351 0.15678 0.15993 0.16010 Eigenvalues --- 0.16064 0.21654 0.23265 0.32616 0.34475 Eigenvalues --- 0.35367 0.35588 0.35794 0.37393 0.39725 Eigenvalues --- 0.52768 0.57183 RFO step: Lambda=-9.10162144D-04 EMin= 3.54610000D-03 Quartic linear search produced a step of -0.01738. Iteration 1 RMS(Cart)= 0.01878609 RMS(Int)= 0.00095167 Iteration 2 RMS(Cart)= 0.00062661 RMS(Int)= 0.00061165 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00061165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74919 0.00190 0.00029 0.02048 0.02111 2.77031 R2 2.80917 -0.00066 -0.00034 -0.00106 -0.00154 2.80763 R3 2.06569 -0.00039 -0.00010 -0.00070 -0.00080 2.06490 R4 3.69192 0.00067 -0.00037 0.00591 0.00555 3.69747 R5 2.48282 -0.01049 -0.00083 -0.03808 -0.03859 2.44424 R6 1.92784 -0.00524 0.00041 -0.00866 -0.00825 1.91958 R7 2.71696 -0.00047 -0.00040 0.00073 0.00020 2.71715 R8 2.04908 -0.00089 0.00000 -0.00241 -0.00241 2.04667 R9 2.55498 -0.00282 -0.00018 -0.00388 -0.00447 2.55051 R10 2.03777 0.00024 0.00005 0.00049 0.00054 2.03831 R11 2.04202 -0.00011 0.00003 -0.00038 -0.00035 2.04168 A1 1.78004 0.00077 0.00005 0.00304 0.00364 1.78369 A2 1.91355 0.00088 -0.00091 0.01866 0.01749 1.93103 A3 1.94054 0.00027 -0.00004 0.00117 0.00101 1.94155 A4 1.97052 -0.00023 0.00050 -0.00077 -0.00047 1.97005 A5 1.98759 -0.00115 0.00013 -0.01050 -0.01061 1.97698 A6 1.87118 -0.00040 0.00018 -0.00941 -0.00921 1.86196 A7 1.93476 -0.00093 -0.00044 -0.00443 -0.00622 1.92854 A8 2.15961 0.00015 0.00021 0.00343 0.00084 2.16045 A9 2.18638 0.00081 -0.00050 0.00980 0.00646 2.19284 A10 1.92237 0.00207 0.00063 0.00755 0.00874 1.93111 A11 2.12641 -0.00172 -0.00048 -0.00707 -0.00784 2.11857 A12 2.23440 -0.00035 -0.00015 -0.00052 -0.00096 2.23344 A13 1.86702 0.00089 -0.00029 0.00659 0.00613 1.87315 A14 2.18313 -0.00092 0.00021 -0.00635 -0.00608 2.17706 A15 2.23303 0.00002 0.00008 -0.00020 -0.00006 2.23297 A16 1.92034 -0.00279 0.00004 -0.01234 -0.01250 1.90784 A17 2.13384 0.00145 0.00001 0.00666 0.00669 2.14053 A18 2.22849 0.00135 -0.00004 0.00624 0.00622 2.23471 D1 -0.00529 -0.00043 0.00056 -0.02375 -0.02317 -0.02846 D2 3.06472 0.00002 -0.00354 0.10548 0.10167 -3.11680 D3 2.08701 0.00011 0.00076 -0.01462 -0.01366 2.07335 D4 -1.12616 0.00056 -0.00335 0.11461 0.11118 -1.01498 D5 -2.13016 0.00035 0.00040 -0.01372 -0.01329 -2.14345 D6 0.93985 0.00079 -0.00371 0.11551 0.11155 1.05140 D7 0.01697 0.00016 -0.00032 0.00319 0.00282 0.01979 D8 3.12660 0.00052 -0.00016 0.02089 0.02061 -3.13598 D9 -2.03486 -0.00122 0.00050 -0.02024 -0.01980 -2.05466 D10 1.07478 -0.00086 0.00066 -0.00254 -0.00202 1.07276 D11 2.10910 0.00040 -0.00027 0.00127 0.00104 2.11014 D12 -1.06445 0.00076 -0.00011 0.01897 0.01883 -1.04563 D13 -0.00746 0.00052 -0.00062 0.03509 0.03437 0.02691 D14 3.12980 0.00035 -0.00020 0.02689 0.02655 -3.12684 D15 -3.07614 0.00009 0.00341 -0.09622 -0.09301 3.11403 D16 0.06112 -0.00007 0.00383 -0.10442 -0.10083 -0.03971 D17 0.01844 -0.00035 0.00040 -0.03194 -0.03181 -0.01337 D18 -3.12769 -0.00037 0.00022 -0.02201 -0.02204 3.13346 D19 -3.11848 -0.00017 -0.00006 -0.02308 -0.02332 3.14138 D20 0.01858 -0.00019 -0.00024 -0.01315 -0.01355 0.00502 D21 -0.02163 0.00013 0.00000 0.01619 0.01601 -0.00561 D22 -3.12907 -0.00025 -0.00017 -0.00270 -0.00298 -3.13205 D23 3.12467 0.00016 0.00018 0.00591 0.00585 3.13053 D24 0.01723 -0.00022 0.00001 -0.01299 -0.01314 0.00409 Item Value Threshold Converged? Maximum Force 0.010493 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.082380 0.001800 NO RMS Displacement 0.018823 0.001200 NO Predicted change in Energy=-4.902080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042669 0.031834 0.116989 2 7 0 0.272226 0.081294 1.564043 3 6 0 1.539106 0.050437 1.822958 4 6 0 2.304442 0.014058 0.606254 5 6 0 1.427780 0.007236 -0.419922 6 1 0 1.642034 -0.025452 -1.478368 7 1 0 3.381766 -0.008431 0.558279 8 1 0 1.907165 0.064899 2.841447 9 1 0 -0.472998 0.087572 2.254297 10 1 0 -0.532829 -0.857371 -0.151532 11 35 0 -0.994227 1.576293 -0.489506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465984 0.000000 3 C 2.269361 1.293434 0.000000 4 C 2.314155 2.247616 1.437856 0.000000 5 C 1.485736 2.297152 2.246057 1.349674 0.000000 6 H 2.259738 3.338268 3.303802 2.187692 1.080408 7 H 3.368372 3.269381 2.235683 1.078626 2.185219 8 H 3.301532 2.074862 1.083050 2.270793 3.296917 9 H 2.199342 1.015800 2.058153 3.230422 3.281899 10 H 1.092696 2.114806 3.002605 3.063288 2.159529 11 Br 1.956616 2.838308 3.754131 3.810838 2.886676 6 7 8 9 10 6 H 0.000000 7 H 2.678598 0.000000 8 H 4.328887 2.718949 0.000000 9 H 4.291728 4.212470 2.451619 0.000000 10 H 2.680040 4.067995 3.970148 2.585442 0.000000 11 Br 3.239338 4.770589 4.668793 3.164874 2.499967 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.310374 -0.031537 0.685043 2 7 0 1.117880 1.108317 0.240322 3 6 0 2.217511 0.699346 -0.304219 4 6 0 2.268642 -0.737436 -0.325999 5 6 0 1.137395 -1.188701 0.255603 6 1 0 0.837239 -2.213178 0.421842 7 1 0 3.080684 -1.317389 -0.735483 8 1 0 2.953034 1.398063 -0.683424 9 1 0 0.857738 2.078400 0.392358 10 1 0 0.157533 0.003278 1.766437 11 35 0 -1.466141 -0.004498 -0.134473 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7383365 1.4159551 1.2600894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.0098543125 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.51D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 0.002672 -0.000399 0.002673 Ang= 0.44 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) = -2784.10430805 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0013 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 -0.000838223 -0.000910933 0.001625323 2 7 -0.011490913 -0.002802514 -0.004581695 3 6 0.009591486 0.001745306 0.001744396 4 6 0.001564545 -0.000729654 -0.001317692 5 6 0.000446233 0.000411494 0.002393017 6 1 -0.000183737 0.000428920 0.000153671 7 1 0.000163905 0.000262327 0.000332206 8 1 0.000629963 -0.000507352 0.000084207 9 1 0.000549032 0.001130539 -0.001566728 10 1 -0.000531825 0.000740307 0.001210765 11 35 0.000099534 0.000231560 -0.000077470 ------------------------------------------------------------------- Cartesian Forces: Max 0.011490913 RMS 0.002920500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010397720 RMS 0.001682297 Search for a local minimum. Step number 6 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.75D-05 DEPred=-4.90D-04 R= 1.79D-01 Trust test= 1.79D-01 RLast= 2.52D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00705 0.01092 0.01607 0.01692 Eigenvalues --- 0.02297 0.05640 0.07525 0.08113 0.13774 Eigenvalues --- 0.14563 0.15671 0.15965 0.16000 0.16019 Eigenvalues --- 0.16958 0.22465 0.23338 0.32658 0.34533 Eigenvalues --- 0.35381 0.35584 0.35820 0.38223 0.48799 Eigenvalues --- 0.54110 0.56740 RFO step: Lambda=-1.33312575D-04 EMin= 4.46151641D-03 Quartic linear search produced a step of -0.44409. Iteration 1 RMS(Cart)= 0.01053207 RMS(Int)= 0.00025114 Iteration 2 RMS(Cart)= 0.00020580 RMS(Int)= 0.00012228 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77031 -0.00394 -0.00938 -0.00684 -0.01628 2.75403 R2 2.80763 0.00150 0.00068 0.00275 0.00344 2.81108 R3 2.06490 -0.00062 0.00035 -0.00125 -0.00090 2.06400 R4 3.69747 0.00015 -0.00246 0.00481 0.00235 3.69982 R5 2.44424 0.01040 0.01714 0.00203 0.01912 2.46336 R6 1.91958 -0.00146 0.00366 -0.00854 -0.00487 1.91471 R7 2.71715 -0.00042 -0.00009 0.00048 0.00042 2.71757 R8 2.04667 0.00029 0.00107 -0.00109 -0.00002 2.04665 R9 2.55051 0.00004 0.00198 -0.00270 -0.00065 2.54986 R10 2.03831 0.00014 -0.00024 0.00043 0.00019 2.03849 R11 2.04168 -0.00020 0.00015 -0.00063 -0.00048 2.04120 A1 1.78369 -0.00010 -0.00162 0.00329 0.00158 1.78527 A2 1.93103 -0.00069 -0.00777 0.00762 -0.00011 1.93092 A3 1.94155 0.00003 -0.00045 -0.00010 -0.00053 1.94102 A4 1.97005 0.00110 0.00021 0.00616 0.00638 1.97643 A5 1.97698 -0.00034 0.00471 -0.00959 -0.00477 1.97221 A6 1.86196 -0.00002 0.00409 -0.00648 -0.00237 1.85960 A7 1.92854 -0.00041 0.00276 -0.00215 0.00079 1.92933 A8 2.16045 -0.00053 -0.00037 -0.00380 -0.00379 2.15666 A9 2.19284 0.00098 -0.00287 0.00672 0.00422 2.19706 A10 1.93111 -0.00094 -0.00388 0.00131 -0.00268 1.92842 A11 2.11857 0.00107 0.00348 -0.00038 0.00308 2.12165 A12 2.23344 -0.00012 0.00043 -0.00075 -0.00034 2.23309 A13 1.87315 -0.00116 -0.00272 -0.00028 -0.00297 1.87018 A14 2.17706 0.00023 0.00270 -0.00307 -0.00040 2.17666 A15 2.23297 0.00093 0.00003 0.00338 0.00338 2.23634 A16 1.90784 0.00263 0.00555 -0.00186 0.00370 1.91154 A17 2.14053 -0.00147 -0.00297 0.00064 -0.00235 2.13818 A18 2.23471 -0.00116 -0.00276 0.00154 -0.00125 2.23346 D1 -0.02846 0.00013 0.01029 0.01036 0.02063 -0.00783 D2 -3.11680 -0.00063 -0.04515 -0.00501 -0.04988 3.11651 D3 2.07335 0.00103 0.00607 0.02301 0.02894 2.10229 D4 -1.01498 0.00027 -0.04937 0.00764 -0.04157 -1.05656 D5 -2.14345 0.00058 0.00590 0.01978 0.02558 -2.11787 D6 1.05140 -0.00019 -0.04954 0.00441 -0.04493 1.00647 D7 0.01979 0.00006 -0.00125 -0.01116 -0.01243 0.00736 D8 -3.13598 0.00015 -0.00915 0.01109 0.00194 -3.13404 D9 -2.05466 0.00041 0.00879 -0.02514 -0.01634 -2.07100 D10 1.07276 0.00050 0.00090 -0.00289 -0.00198 1.07078 D11 2.11014 -0.00014 -0.00046 -0.01399 -0.01444 2.09570 D12 -1.04563 -0.00005 -0.00836 0.00826 -0.00007 -1.04570 D13 0.02691 -0.00018 -0.01526 -0.00600 -0.02127 0.00564 D14 -3.12684 -0.00002 -0.01179 0.00904 -0.00278 -3.12961 D15 3.11403 0.00054 0.04131 0.00931 0.05094 -3.11822 D16 -0.03971 0.00070 0.04478 0.02435 0.06943 0.02972 D17 -0.01337 0.00022 0.01413 -0.00153 0.01271 -0.00066 D18 3.13346 -0.00002 0.00979 -0.00543 0.00442 3.13788 D19 3.14138 0.00004 0.01036 -0.01782 -0.00731 3.13408 D20 0.00502 -0.00020 0.00602 -0.02172 -0.01559 -0.01057 D21 -0.00561 -0.00010 -0.00711 0.00828 0.00115 -0.00446 D22 -3.13205 -0.00019 0.00132 -0.01549 -0.01420 3.13693 D23 3.13053 0.00014 -0.00260 0.01231 0.00980 3.14032 D24 0.00409 0.00005 0.00584 -0.01146 -0.00556 -0.00147 Item Value Threshold Converged? Maximum Force 0.010398 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.037366 0.001800 NO RMS Displacement 0.010546 0.001200 NO Predicted change in Energy=-2.431620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041139 0.022922 0.120252 2 7 0 0.266575 0.061520 1.559564 3 6 0 1.543194 0.052077 1.823017 4 6 0 2.308125 0.014264 0.605841 5 6 0 1.428125 0.000249 -0.416947 6 1 0 1.640227 -0.023388 -1.475810 7 1 0 3.385715 0.003259 0.557604 8 1 0 1.912001 0.065523 2.841240 9 1 0 -0.480464 0.105821 2.242638 10 1 0 -0.541933 -0.858830 -0.154498 11 35 0 -0.985569 1.578949 -0.477962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457371 0.000000 3 C 2.270777 1.303554 0.000000 4 C 2.318426 2.253830 1.438078 0.000000 5 C 1.487558 2.293371 2.243517 1.349330 0.000000 6 H 2.259788 3.332811 3.301117 2.186499 1.080156 7 H 3.373107 3.276638 2.235741 1.078725 2.186760 8 H 3.302380 2.085698 1.083041 2.270804 3.294569 9 H 2.187113 1.013223 2.067405 3.234767 3.275249 10 H 1.092220 2.106831 3.014643 3.076238 2.165185 11 Br 1.957859 2.832308 3.744394 3.804115 2.884776 6 7 8 9 10 6 H 0.000000 7 H 2.679965 0.000000 8 H 4.326510 2.718585 0.000000 9 H 4.282626 4.218673 2.466544 0.000000 10 H 2.684334 4.083712 3.981289 2.584684 0.000000 11 Br 3.233881 4.760601 4.658699 3.134789 2.498841 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.310586 -0.026960 0.693738 2 7 0 1.111787 1.108504 0.254731 3 6 0 2.210618 0.699881 -0.315225 4 6 0 2.266091 -0.737056 -0.329425 5 6 0 1.140191 -1.184670 0.264447 6 1 0 0.837550 -2.208434 0.428925 7 1 0 3.073427 -1.316530 -0.749028 8 1 0 2.943872 1.398504 -0.698947 9 1 0 0.827030 2.073800 0.371937 10 1 0 0.148777 0.010580 1.773254 11 35 0 -1.462231 -0.006418 -0.136870 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7059952 1.4204652 1.2657503 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.2244982757 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.52D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000978 0.000118 -0.000737 Ang= 0.14 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) = -2784.10453937 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0013 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 0.000347975 -0.001647614 -0.000615781 2 7 0.000610549 0.000260951 -0.000704539 3 6 0.000308902 -0.000687625 -0.000753533 4 6 -0.000024862 -0.000229933 0.000549273 5 6 -0.000507038 0.001246250 0.000578382 6 1 -0.000109247 -0.000157893 -0.000060663 7 1 0.000039116 0.000082549 0.000165979 8 1 0.000044011 0.000355582 0.000141799 9 1 -0.000397396 -0.000074044 0.000495710 10 1 -0.000306750 0.000448914 0.000468220 11 35 -0.000005259 0.000402863 -0.000264848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647614 RMS 0.000527128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804379 RMS 0.000257968 Search for a local minimum. Step number 7 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -2.31D-04 DEPred=-2.43D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.4000D+00 4.0593D-01 Trust test= 9.51D-01 RLast= 1.35D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00744 0.01186 0.01621 0.01751 Eigenvalues --- 0.02286 0.05109 0.07618 0.08097 0.13119 Eigenvalues --- 0.14625 0.15747 0.15915 0.16000 0.16025 Eigenvalues --- 0.16940 0.22198 0.23416 0.32808 0.34352 Eigenvalues --- 0.35441 0.35590 0.35805 0.38034 0.49907 Eigenvalues --- 0.54719 0.56630 RFO step: Lambda=-3.40928607D-05 EMin= 4.49617699D-03 Quartic linear search produced a step of -0.02244. Iteration 1 RMS(Cart)= 0.00320817 RMS(Int)= 0.00001473 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75403 -0.00008 0.00037 -0.00162 -0.00126 2.75277 R2 2.81108 -0.00042 -0.00008 -0.00123 -0.00131 2.80976 R3 2.06400 -0.00032 0.00002 -0.00125 -0.00123 2.06276 R4 3.69982 0.00040 -0.00005 0.00242 0.00237 3.70219 R5 2.46336 0.00000 -0.00043 0.00103 0.00060 2.46396 R6 1.91471 0.00062 0.00011 0.00076 0.00087 1.91559 R7 2.71757 -0.00080 -0.00001 -0.00283 -0.00283 2.71474 R8 2.04665 0.00015 0.00000 0.00033 0.00033 2.04698 R9 2.54986 0.00025 0.00001 -0.00009 -0.00007 2.54979 R10 2.03849 0.00003 -0.00000 0.00023 0.00022 2.03872 R11 2.04120 0.00004 0.00001 0.00008 0.00009 2.04129 A1 1.78527 -0.00035 -0.00004 -0.00134 -0.00139 1.78388 A2 1.93092 -0.00013 0.00000 -0.00182 -0.00181 1.92911 A3 1.94102 0.00024 0.00001 -0.00031 -0.00030 1.94072 A4 1.97643 0.00068 -0.00014 0.00924 0.00910 1.98553 A5 1.97221 -0.00037 0.00011 -0.00493 -0.00482 1.96739 A6 1.85960 -0.00006 0.00005 -0.00087 -0.00081 1.85879 A7 1.92933 0.00017 -0.00002 0.00020 0.00019 1.92951 A8 2.15666 0.00001 0.00009 0.00039 0.00049 2.15714 A9 2.19706 -0.00018 -0.00009 -0.00049 -0.00058 2.19648 A10 1.92842 0.00006 0.00006 0.00071 0.00076 1.92918 A11 2.12165 -0.00005 -0.00007 -0.00054 -0.00064 2.12100 A12 2.23309 -0.00002 0.00001 -0.00009 -0.00012 2.23298 A13 1.87018 -0.00018 0.00007 -0.00153 -0.00146 1.86872 A14 2.17666 -0.00008 0.00001 -0.00068 -0.00068 2.17598 A15 2.23634 0.00026 -0.00008 0.00220 0.00211 2.23846 A16 1.91154 0.00029 -0.00008 0.00191 0.00183 1.91337 A17 2.13818 -0.00027 0.00005 -0.00178 -0.00172 2.13646 A18 2.23346 -0.00003 0.00003 -0.00013 -0.00010 2.23336 D1 -0.00783 -0.00025 -0.00046 -0.00594 -0.00640 -0.01423 D2 3.11651 -0.00025 0.00112 0.00004 0.00116 3.11767 D3 2.10229 0.00029 -0.00065 0.00324 0.00260 2.10488 D4 -1.05656 0.00028 0.00093 0.00922 0.01015 -1.04640 D5 -2.11787 0.00028 -0.00057 0.00080 0.00023 -2.11765 D6 1.00647 0.00027 0.00101 0.00678 0.00779 1.01426 D7 0.00736 0.00021 0.00028 0.00499 0.00527 0.01263 D8 -3.13404 0.00003 -0.00004 0.00279 0.00275 -3.13129 D9 -2.07100 0.00025 0.00037 0.00347 0.00383 -2.06716 D10 1.07078 0.00007 0.00004 0.00127 0.00131 1.07210 D11 2.09570 0.00009 0.00032 0.00138 0.00171 2.09741 D12 -1.04570 -0.00009 0.00000 -0.00082 -0.00081 -1.04651 D13 0.00564 0.00020 0.00048 0.00485 0.00533 0.01097 D14 -3.12961 -0.00008 0.00006 -0.00813 -0.00807 -3.13768 D15 -3.11822 0.00021 -0.00114 -0.00131 -0.00245 -3.12067 D16 0.02972 -0.00008 -0.00156 -0.01429 -0.01585 0.01388 D17 -0.00066 -0.00006 -0.00029 -0.00146 -0.00174 -0.00241 D18 3.13788 -0.00014 -0.00010 -0.00656 -0.00666 3.13122 D19 3.13408 0.00025 0.00016 0.01257 0.01273 -3.13638 D20 -0.01057 0.00017 0.00035 0.00746 0.00782 -0.00275 D21 -0.00446 -0.00010 -0.00003 -0.00245 -0.00248 -0.00694 D22 3.13693 0.00009 0.00032 -0.00010 0.00022 3.13715 D23 3.14032 -0.00002 -0.00022 0.00289 0.00267 -3.14019 D24 -0.00147 0.00017 0.00012 0.00524 0.00537 0.00390 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.009834 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-1.715607D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040869 0.020358 0.119826 2 7 0 0.266838 0.061111 1.558321 3 6 0 1.543776 0.048029 1.821652 4 6 0 2.308606 0.012465 0.606115 5 6 0 1.427733 0.001416 -0.415908 6 1 0 1.639017 -0.020156 -1.475027 7 1 0 3.386400 0.005190 0.559113 8 1 0 1.912312 0.069793 2.840014 9 1 0 -0.480007 0.102885 2.242451 10 1 0 -0.547137 -0.858654 -0.150557 11 35 0 -0.981275 1.579933 -0.481063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456705 0.000000 3 C 2.270618 1.303873 0.000000 4 C 2.319304 2.253415 1.436579 0.000000 5 C 1.486863 2.291030 2.241052 1.349293 0.000000 6 H 2.258157 3.330267 3.298759 2.186451 1.080203 7 H 3.374282 3.276158 2.234078 1.078842 2.187934 8 H 3.302145 2.085760 1.083214 2.269502 3.292494 9 H 2.187158 1.013685 2.067796 3.234522 3.273628 10 H 1.091568 2.104468 3.013901 3.080044 2.170309 11 Br 1.959112 2.832613 3.745012 3.802924 2.880847 6 7 8 9 10 6 H 0.000000 7 H 2.681737 0.000000 8 H 4.324622 2.716546 0.000000 9 H 4.280776 4.218089 2.466043 0.000000 10 H 2.690087 4.089324 3.981761 2.579835 0.000000 11 Br 3.227100 4.757979 4.656492 3.138546 2.498883 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.311005 -0.023541 0.696454 2 7 0 1.112810 1.108496 0.251941 3 6 0 2.212332 0.696230 -0.314780 4 6 0 2.264964 -0.739327 -0.327687 5 6 0 1.137112 -1.182363 0.265828 6 1 0 0.831170 -2.204966 0.431722 7 1 0 3.069940 -1.320217 -0.750157 8 1 0 2.942456 1.393011 -0.708186 9 1 0 0.831591 2.075348 0.368863 10 1 0 0.147108 0.023312 1.774630 11 35 0 -1.461840 -0.006627 -0.137124 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7114323 1.4208523 1.2665164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.2914259821 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.52D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001331 0.000025 0.000327 Ang= 0.16 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) = -2784.10455393 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0013 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 0.000258056 -0.000595096 -0.000010507 2 7 0.000374862 -0.000219308 0.000254770 3 6 -0.000249300 0.000633020 0.000303789 4 6 0.000108541 -0.000076440 0.000184006 5 6 -0.000241103 0.000172278 -0.000658048 6 1 -0.000013055 -0.000071044 -0.000036538 7 1 -0.000075362 -0.000013471 -0.000029413 8 1 -0.000011068 -0.000213718 0.000054756 9 1 -0.000090392 -0.000013117 0.000205483 10 1 -0.000058263 0.000110033 -0.000119988 11 35 -0.000002915 0.000286863 -0.000148310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658048 RMS 0.000249161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495883 RMS 0.000145673 Search for a local minimum. Step number 8 out of a maximum of 63 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 5 6 7 8 DE= -1.46D-05 DEPred=-1.72D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 2.4000D+00 9.8505D-02 Trust test= 8.48D-01 RLast= 3.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00410 0.00748 0.01466 0.01634 0.01763 Eigenvalues --- 0.02306 0.04184 0.07344 0.08280 0.12362 Eigenvalues --- 0.14617 0.15600 0.15995 0.16007 0.16018 Eigenvalues --- 0.17324 0.23422 0.24899 0.32582 0.34404 Eigenvalues --- 0.35422 0.35589 0.35876 0.39604 0.50797 Eigenvalues --- 0.55482 0.56323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.42926262D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00992 -0.00992 Iteration 1 RMS(Cart)= 0.00528391 RMS(Int)= 0.00001930 Iteration 2 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75277 0.00050 -0.00001 0.00266 0.00265 2.75542 R2 2.80976 -0.00014 -0.00001 -0.00087 -0.00088 2.80888 R3 2.06276 -0.00003 -0.00001 -0.00071 -0.00072 2.06204 R4 3.70219 0.00028 0.00002 0.00297 0.00300 3.70518 R5 2.46396 -0.00024 0.00001 0.00007 0.00007 2.46404 R6 1.91559 0.00020 0.00001 -0.00002 -0.00001 1.91558 R7 2.71474 0.00028 -0.00003 -0.00070 -0.00073 2.71401 R8 2.04698 0.00004 0.00000 0.00020 0.00020 2.04718 R9 2.54979 0.00038 -0.00000 0.00054 0.00054 2.55034 R10 2.03872 -0.00007 0.00000 -0.00006 -0.00005 2.03866 R11 2.04129 0.00003 0.00000 0.00009 0.00010 2.04138 A1 1.78388 0.00016 -0.00001 -0.00009 -0.00012 1.78376 A2 1.92911 0.00004 -0.00002 0.00049 0.00047 1.92958 A3 1.94072 0.00003 -0.00000 0.00019 0.00018 1.94090 A4 1.98553 -0.00004 0.00009 0.00496 0.00506 1.99058 A5 1.96739 -0.00024 -0.00005 -0.00474 -0.00478 1.96261 A6 1.85879 0.00004 -0.00001 -0.00073 -0.00074 1.85805 A7 1.92951 0.00001 0.00000 -0.00046 -0.00047 1.92904 A8 2.15714 0.00008 0.00000 0.00068 0.00069 2.15783 A9 2.19648 -0.00009 -0.00001 -0.00026 -0.00026 2.19622 A10 1.92918 -0.00011 0.00001 0.00009 0.00007 1.92925 A11 2.12100 0.00003 -0.00001 -0.00025 -0.00027 2.12074 A12 2.23298 0.00008 -0.00000 0.00023 0.00021 2.23319 A13 1.86872 0.00020 -0.00001 0.00064 0.00062 1.86934 A14 2.17598 -0.00007 -0.00001 -0.00100 -0.00101 2.17497 A15 2.23846 -0.00013 0.00002 0.00034 0.00036 2.23882 A16 1.91337 -0.00026 0.00002 -0.00004 -0.00002 1.91335 A17 2.13646 0.00011 -0.00002 -0.00051 -0.00053 2.13593 A18 2.23336 0.00015 -0.00000 0.00055 0.00055 2.23391 D1 -0.01423 0.00002 -0.00006 0.00997 0.00990 -0.00433 D2 3.11767 -0.00003 0.00001 0.00562 0.00563 3.12331 D3 2.10488 0.00009 0.00003 0.01597 0.01599 2.12088 D4 -1.04640 0.00004 0.00010 0.01163 0.01172 -1.03468 D5 -2.11765 0.00020 0.00000 0.01549 0.01550 -2.10215 D6 1.01426 0.00015 0.00008 0.01115 0.01123 1.02548 D7 0.01263 0.00002 0.00005 -0.00453 -0.00448 0.00816 D8 -3.13129 -0.00001 0.00003 -0.00349 -0.00347 -3.13476 D9 -2.06716 -0.00012 0.00004 -0.00751 -0.00748 -2.07464 D10 1.07210 -0.00015 0.00001 -0.00648 -0.00647 1.06563 D11 2.09741 0.00004 0.00002 -0.00666 -0.00664 2.09077 D12 -1.04651 0.00001 -0.00001 -0.00562 -0.00563 -1.05214 D13 0.01097 -0.00006 0.00005 -0.01177 -0.01171 -0.00074 D14 -3.13768 0.00008 -0.00008 -0.00156 -0.00163 -3.13931 D15 -3.12067 -0.00001 -0.00002 -0.00731 -0.00733 -3.12800 D16 0.01388 0.00013 -0.00016 0.00290 0.00274 0.01662 D17 -0.00241 0.00007 -0.00002 0.00855 0.00853 0.00613 D18 3.13122 0.00006 -0.00007 0.00492 0.00486 3.13608 D19 -3.13638 -0.00008 0.00013 -0.00249 -0.00236 -3.13874 D20 -0.00275 -0.00009 0.00008 -0.00612 -0.00604 -0.00879 D21 -0.00694 -0.00005 -0.00002 -0.00185 -0.00187 -0.00881 D22 3.13715 -0.00002 0.00000 -0.00295 -0.00295 3.13420 D23 -3.14019 -0.00004 0.00003 0.00196 0.00199 -3.13820 D24 0.00390 -0.00001 0.00005 0.00086 0.00091 0.00481 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.019937 0.001800 NO RMS Displacement 0.005284 0.001200 NO Predicted change in Energy=-7.155552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040494 0.018101 0.119299 2 7 0 0.266742 0.055972 1.559249 3 6 0 1.543987 0.053373 1.821594 4 6 0 2.307942 0.013065 0.606112 5 6 0 1.426960 -0.000994 -0.416161 6 1 0 1.637765 -0.023900 -1.475399 7 1 0 3.385740 0.008205 0.559556 8 1 0 1.912877 0.076441 2.839912 9 1 0 -0.479695 0.092334 2.244124 10 1 0 -0.553264 -0.856150 -0.152404 11 35 0 -0.972415 1.585921 -0.480942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458107 0.000000 3 C 2.271463 1.303913 0.000000 4 C 2.319123 2.253178 1.436192 0.000000 5 C 1.486395 2.291636 2.241472 1.349581 0.000000 6 H 2.257455 3.330941 3.299231 2.187050 1.080254 7 H 3.374107 3.275640 2.233122 1.078814 2.188362 8 H 3.303173 2.085732 1.083320 2.269351 3.293041 9 H 2.188833 1.013679 2.067690 3.234237 3.274318 10 H 1.091186 2.105738 3.020325 3.085026 2.173050 11 Br 1.960698 2.835248 3.739339 3.796881 2.877411 6 7 8 9 10 6 H 0.000000 7 H 2.682814 0.000000 8 H 4.325235 2.715512 0.000000 9 H 4.281589 4.217397 2.465688 0.000000 10 H 2.691387 4.095089 3.988174 2.578446 0.000000 11 Br 3.223896 4.750299 4.650969 3.146357 2.499467 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.311301 -0.021729 0.701871 2 7 0 1.116248 1.109429 0.256204 3 6 0 2.208438 0.693695 -0.322133 4 6 0 2.259944 -0.741557 -0.329134 5 6 0 1.134029 -1.182093 0.270543 6 1 0 0.826830 -2.203837 0.439702 7 1 0 3.061823 -1.323954 -0.755330 8 1 0 2.938466 1.388517 -0.719455 9 1 0 0.840289 2.077275 0.377306 10 1 0 0.143111 0.028374 1.778852 11 35 0 -1.460187 -0.006351 -0.138325 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6835769 1.4232438 1.2693011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.3169633920 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.52D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000730 -0.000082 0.000419 Ang= 0.10 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) = -2784.10455296 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0013 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 0.000063792 -0.000500908 0.000764695 2 7 0.000247857 0.000661872 -0.000478942 3 6 -0.000507544 -0.000873976 0.000467966 4 6 0.000253708 0.000622390 -0.000136850 5 6 -0.000006471 -0.000060965 -0.000434681 6 1 0.000044140 -0.000076954 0.000018089 7 1 -0.000055432 0.000027022 -0.000123522 8 1 -0.000000836 -0.000007339 -0.000033720 9 1 -0.000116444 0.000202860 0.000140624 10 1 0.000048491 -0.000036956 -0.000245445 11 35 0.000028739 0.000042953 0.000061786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873976 RMS 0.000332375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459280 RMS 0.000147429 Search for a local minimum. Step number 9 out of a maximum of 63 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 5 6 7 8 9 DE= 9.66D-07 DEPred=-7.16D-06 R=-1.35D-01 Trust test=-1.35D-01 RLast= 3.90D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00578 0.00773 0.01210 0.01730 0.02212 Eigenvalues --- 0.02775 0.03235 0.07383 0.08805 0.12123 Eigenvalues --- 0.14614 0.15564 0.16000 0.16018 0.16198 Eigenvalues --- 0.18004 0.23533 0.24493 0.32671 0.34390 Eigenvalues --- 0.35428 0.35595 0.35881 0.40541 0.49838 Eigenvalues --- 0.55112 0.58039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.64760004D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44038 0.30176 0.25786 Iteration 1 RMS(Cart)= 0.00390194 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75542 -0.00029 -0.00116 -0.00087 -0.00202 2.75340 R2 2.80888 0.00007 0.00083 -0.00071 0.00013 2.80900 R3 2.06204 0.00006 0.00072 -0.00136 -0.00063 2.06141 R4 3.70518 0.00000 -0.00229 0.00587 0.00358 3.70877 R5 2.46404 -0.00022 -0.00020 0.00056 0.00036 2.46440 R6 1.91558 0.00019 -0.00022 -0.00033 -0.00055 1.91503 R7 2.71401 0.00046 0.00114 -0.00055 0.00059 2.71460 R8 2.04718 -0.00003 -0.00020 0.00034 0.00014 2.04732 R9 2.55034 0.00005 -0.00029 0.00076 0.00047 2.55081 R10 2.03866 -0.00005 -0.00003 -0.00011 -0.00014 2.03853 R11 2.04138 -0.00001 -0.00008 0.00007 -0.00001 2.04137 A1 1.78376 0.00023 0.00043 0.00023 0.00065 1.78441 A2 1.92958 0.00012 0.00020 0.00276 0.00296 1.93254 A3 1.94090 -0.00017 -0.00002 -0.00125 -0.00127 1.93964 A4 1.99058 -0.00009 -0.00518 0.01028 0.00509 1.99568 A5 1.96261 -0.00015 0.00392 -0.00994 -0.00602 1.95659 A6 1.85805 0.00006 0.00062 -0.00193 -0.00131 1.85674 A7 1.92904 0.00005 0.00022 0.00013 0.00034 1.92938 A8 2.15783 0.00000 -0.00051 -0.00002 -0.00052 2.15731 A9 2.19622 -0.00005 0.00030 -0.00014 0.00017 2.19639 A10 1.92925 -0.00006 -0.00024 -0.00020 -0.00044 1.92881 A11 2.12074 0.00004 0.00031 0.00003 0.00035 2.12109 A12 2.23319 0.00002 -0.00009 0.00017 0.00009 2.23328 A13 1.86934 -0.00001 0.00003 -0.00008 -0.00005 1.86928 A14 2.17497 0.00013 0.00074 -0.00113 -0.00039 2.17458 A15 2.23882 -0.00012 -0.00075 0.00121 0.00047 2.23929 A16 1.91335 -0.00020 -0.00046 -0.00008 -0.00054 1.91281 A17 2.13593 0.00015 0.00074 -0.00084 -0.00010 2.13583 A18 2.23391 0.00005 -0.00028 0.00091 0.00063 2.23454 D1 -0.00433 -0.00024 -0.00389 -0.00411 -0.00800 -0.01233 D2 3.12331 -0.00012 -0.00345 -0.00579 -0.00924 3.11406 D3 2.12088 -0.00016 -0.00962 0.00943 -0.00019 2.12069 D4 -1.03468 -0.00003 -0.00918 0.00775 -0.00142 -1.03610 D5 -2.10215 -0.00011 -0.00873 0.00801 -0.00072 -2.10287 D6 1.02548 0.00001 -0.00829 0.00633 -0.00196 1.02352 D7 0.00816 0.00006 0.00115 0.00099 0.00214 0.01030 D8 -3.13476 0.00010 0.00123 0.00115 0.00239 -3.13237 D9 -2.07464 -0.00019 0.00320 -0.00761 -0.00441 -2.07906 D10 1.06563 -0.00015 0.00328 -0.00745 -0.00417 1.06146 D11 2.09077 -0.00008 0.00327 -0.00512 -0.00184 2.08893 D12 -1.05214 -0.00004 0.00336 -0.00495 -0.00160 -1.05374 D13 -0.00074 0.00034 0.00518 0.00567 0.01085 0.01011 D14 -3.13931 0.00010 0.00299 0.00249 0.00549 -3.13382 D15 -3.12800 0.00021 0.00474 0.00740 0.01213 -3.11587 D16 0.01662 -0.00003 0.00255 0.00422 0.00677 0.02339 D17 0.00613 -0.00029 -0.00433 -0.00492 -0.00924 -0.00311 D18 3.13608 -0.00018 -0.00100 -0.00532 -0.00633 3.12975 D19 -3.13874 -0.00003 -0.00196 -0.00148 -0.00344 3.14101 D20 -0.00879 0.00008 0.00136 -0.00188 -0.00052 -0.00931 D21 -0.00881 0.00013 0.00169 0.00212 0.00380 -0.00501 D22 3.13420 0.00008 0.00159 0.00194 0.00354 3.13774 D23 -3.13820 0.00000 -0.00180 0.00256 0.00075 -3.13744 D24 0.00481 -0.00004 -0.00190 0.00239 0.00049 0.00530 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.013050 0.001800 NO RMS Displacement 0.003903 0.001200 NO Predicted change in Energy=-7.956632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040464 0.013976 0.120560 2 7 0 0.266811 0.056221 1.559288 3 6 0 1.544154 0.049398 1.822031 4 6 0 2.308040 0.016062 0.605926 5 6 0 1.426551 -0.001159 -0.416190 6 1 0 1.636348 -0.023690 -1.475631 7 1 0 3.385780 0.015111 0.559459 8 1 0 1.913201 0.069666 2.840433 9 1 0 -0.479536 0.099191 2.243450 10 1 0 -0.556404 -0.857806 -0.150915 11 35 0 -0.968274 1.585399 -0.483471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457036 0.000000 3 C 2.270978 1.304104 0.000000 4 C 2.318940 2.253248 1.436504 0.000000 5 C 1.486461 2.291463 2.241879 1.349830 0.000000 6 H 2.257452 3.330577 3.299760 2.187608 1.080248 7 H 3.373984 3.275563 2.233125 1.078742 2.188774 8 H 3.302719 2.086172 1.083397 2.269756 3.293545 9 H 2.187310 1.013390 2.067703 3.234034 3.273671 10 H 1.090850 2.106638 3.021238 3.088931 2.176310 11 Br 1.962594 2.834904 3.739911 3.792603 2.873478 6 7 8 9 10 6 H 0.000000 7 H 2.683953 0.000000 8 H 4.325941 2.715567 0.000000 9 H 4.280610 4.217056 2.466263 0.000000 10 H 2.694213 4.099686 3.988398 2.579677 0.000000 11 Br 3.218323 4.744606 4.652815 3.143847 2.499896 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.312609 -0.017808 0.705254 2 7 0 1.116990 1.109903 0.253373 3 6 0 2.210510 0.691198 -0.320722 4 6 0 2.255832 -0.744556 -0.330702 5 6 0 1.130416 -1.181435 0.273131 6 1 0 0.820371 -2.201921 0.444646 7 1 0 3.054732 -1.329144 -0.759304 8 1 0 2.943166 1.383805 -0.717283 9 1 0 0.839486 2.077938 0.366767 10 1 0 0.141350 0.036682 1.781198 11 35 0 -1.459264 -0.006316 -0.138612 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6773447 1.4246241 1.2706133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.3663327748 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.53D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001125 0.000020 0.000418 Ang= 0.14 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) = -2784.10455531 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0013 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 0.000060930 0.000929013 0.000162714 2 7 0.000430827 -0.000080266 -0.000228252 3 6 -0.000429993 0.000136497 0.000107282 4 6 0.000018810 -0.000059568 -0.000009486 5 6 0.000014998 -0.000395982 -0.000160644 6 1 0.000077369 -0.000045208 0.000038070 7 1 -0.000012786 -0.000027916 -0.000160854 8 1 -0.000046207 0.000079110 -0.000086548 9 1 -0.000280069 -0.000148953 0.000364734 10 1 0.000157217 -0.000235206 -0.000177358 11 35 0.000008903 -0.000151521 0.000150341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929013 RMS 0.000245087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446207 RMS 0.000138579 Search for a local minimum. Step number 10 out of a maximum of 63 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 5 6 7 8 9 10 DE= -2.35D-06 DEPred=-7.96D-06 R= 2.95D-01 Trust test= 2.95D-01 RLast= 2.85D-02 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00545 0.00733 0.01485 0.01777 0.02253 Eigenvalues --- 0.03053 0.04898 0.07531 0.08835 0.12455 Eigenvalues --- 0.14604 0.15517 0.16000 0.16010 0.16237 Eigenvalues --- 0.18280 0.23692 0.24174 0.32647 0.34444 Eigenvalues --- 0.35443 0.35602 0.35856 0.40261 0.48308 Eigenvalues --- 0.55505 0.57803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.00189017D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47296 0.30973 0.20436 0.01295 Iteration 1 RMS(Cart)= 0.00231327 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75340 -0.00001 0.00051 -0.00005 0.00045 2.75385 R2 2.80900 -0.00002 0.00014 0.00001 0.00015 2.80916 R3 2.06141 0.00015 0.00051 0.00024 0.00074 2.06215 R4 3.70877 -0.00017 -0.00257 -0.00026 -0.00284 3.70593 R5 2.46440 -0.00031 -0.00021 -0.00054 -0.00075 2.46365 R6 1.91503 0.00045 0.00028 0.00047 0.00075 1.91578 R7 2.71460 0.00022 -0.00012 0.00062 0.00050 2.71510 R8 2.04732 -0.00010 -0.00012 -0.00007 -0.00019 2.04713 R9 2.55081 -0.00013 -0.00037 0.00011 -0.00025 2.55056 R10 2.03853 -0.00001 0.00008 -0.00008 0.00000 2.03853 R11 2.04137 -0.00002 -0.00002 -0.00001 -0.00002 2.04135 A1 1.78441 0.00015 -0.00030 0.00040 0.00010 1.78451 A2 1.93254 0.00002 -0.00164 0.00061 -0.00102 1.93152 A3 1.93964 -0.00012 0.00063 -0.00026 0.00037 1.94001 A4 1.99568 -0.00035 -0.00390 -0.00172 -0.00561 1.99006 A5 1.95659 0.00022 0.00427 0.00060 0.00487 1.96146 A6 1.85674 0.00006 0.00086 0.00037 0.00122 1.85797 A7 1.92938 -0.00009 -0.00008 0.00003 -0.00005 1.92933 A8 2.15731 0.00011 0.00012 0.00025 0.00037 2.15767 A9 2.19639 -0.00003 -0.00002 -0.00026 -0.00028 2.19610 A10 1.92881 0.00005 0.00021 -0.00015 0.00006 1.92887 A11 2.12109 -0.00004 -0.00012 0.00009 -0.00003 2.12106 A12 2.23328 -0.00001 -0.00009 0.00006 -0.00003 2.23325 A13 1.86928 0.00001 -0.00009 0.00022 0.00014 1.86942 A14 2.17458 0.00016 0.00043 0.00051 0.00094 2.17552 A15 2.23929 -0.00017 -0.00035 -0.00071 -0.00107 2.23822 A16 1.91281 -0.00013 0.00026 -0.00049 -0.00023 1.91258 A17 2.13583 0.00015 0.00019 0.00049 0.00068 2.13651 A18 2.23454 -0.00002 -0.00045 0.00000 -0.00045 2.23409 D1 -0.01233 0.00019 0.00215 0.00040 0.00255 -0.00979 D2 3.11406 0.00019 0.00363 0.00143 0.00507 3.11913 D3 2.12069 -0.00012 -0.00341 -0.00109 -0.00450 2.11619 D4 -1.03610 -0.00011 -0.00193 -0.00005 -0.00198 -1.03808 D5 -2.10287 -0.00010 -0.00299 -0.00041 -0.00340 -2.10627 D6 1.02352 -0.00010 -0.00151 0.00063 -0.00088 1.02265 D7 0.01030 -0.00012 -0.00022 -0.00130 -0.00152 0.00878 D8 -3.13237 -0.00008 -0.00054 -0.00124 -0.00178 -3.13415 D9 -2.07906 -0.00007 0.00390 -0.00142 0.00248 -2.07657 D10 1.06146 -0.00002 0.00358 -0.00136 0.00222 1.06369 D11 2.08893 -0.00007 0.00239 -0.00109 0.00130 2.09023 D12 -1.05374 -0.00002 0.00208 -0.00103 0.00105 -1.05269 D13 0.01011 -0.00018 -0.00324 0.00058 -0.00266 0.00745 D14 -3.13382 -0.00008 -0.00243 -0.00001 -0.00244 -3.13626 D15 -3.11587 -0.00019 -0.00477 -0.00049 -0.00526 -3.12113 D16 0.02339 -0.00009 -0.00396 -0.00108 -0.00504 0.01835 D17 -0.00311 0.00010 0.00304 -0.00143 0.00161 -0.00150 D18 3.12975 0.00009 0.00237 0.00020 0.00257 3.13232 D19 3.14101 -0.00001 0.00216 -0.00079 0.00137 -3.14081 D20 -0.00931 -0.00002 0.00149 0.00084 0.00232 -0.00699 D21 -0.00501 0.00003 -0.00157 0.00166 0.00009 -0.00492 D22 3.13774 -0.00003 -0.00123 0.00159 0.00037 3.13810 D23 -3.13744 0.00004 -0.00087 -0.00006 -0.00093 -3.13837 D24 0.00530 -0.00002 -0.00053 -0.00013 -0.00065 0.00465 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.007875 0.001800 NO RMS Displacement 0.002313 0.001200 NO Predicted change in Energy=-5.004296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040715 0.017178 0.120140 2 7 0 0.266785 0.057536 1.559209 3 6 0 1.543694 0.050383 1.822081 4 6 0 2.307967 0.015071 0.605959 5 6 0 1.426937 -0.000934 -0.416396 6 1 0 1.637581 -0.024633 -1.475629 7 1 0 3.385670 0.011189 0.558782 8 1 0 1.912527 0.071562 2.840434 9 1 0 -0.479808 0.097486 2.243875 10 1 0 -0.552494 -0.857328 -0.152176 11 35 0 -0.972441 1.584859 -0.481340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457277 0.000000 3 C 2.270826 1.303706 0.000000 4 C 2.318719 2.253201 1.436771 0.000000 5 C 1.486543 2.291809 2.242107 1.349697 0.000000 6 H 2.257921 3.331078 3.299900 2.187237 1.080235 7 H 3.373598 3.275736 2.233906 1.078742 2.188094 8 H 3.302519 2.085713 1.083295 2.269898 3.293629 9 H 2.188069 1.013787 2.067533 3.234386 3.274508 10 H 1.091244 2.106427 3.019211 3.085140 2.172871 11 Br 1.961094 2.834120 3.740495 3.795726 2.876799 6 7 8 9 10 6 H 0.000000 7 H 2.682523 0.000000 8 H 4.325881 2.716566 0.000000 9 H 4.281701 4.217690 2.465730 0.000000 10 H 2.690973 4.094987 3.986838 2.580313 0.000000 11 Br 3.223553 4.748834 4.652665 3.143527 2.499796 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.311899 -0.020844 0.702028 2 7 0 1.115521 1.109366 0.254285 3 6 0 2.209896 0.693765 -0.319535 4 6 0 2.258739 -0.742135 -0.330448 5 6 0 1.133386 -1.182314 0.270804 6 1 0 0.826175 -2.203866 0.440984 7 1 0 3.059817 -1.325315 -0.756898 8 1 0 2.941035 1.388332 -0.715187 9 1 0 0.837844 2.077262 0.371913 10 1 0 0.143658 0.028848 1.779080 11 35 0 -1.460020 -0.006333 -0.138200 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6843642 1.4236083 1.2694445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.3392952756 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.52D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000992 -0.000011 -0.000356 Ang= -0.12 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) = -2784.10456046 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0013 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 0.000009684 -0.000053359 0.000097236 2 7 0.000016241 0.000034410 -0.000135460 3 6 -0.000032540 0.000046417 0.000062054 4 6 0.000054812 -0.000018300 -0.000001236 5 6 -0.000010868 0.000040275 -0.000035057 6 1 0.000019404 -0.000023505 0.000014687 7 1 -0.000002863 -0.000005363 -0.000044790 8 1 -0.000003752 -0.000017540 -0.000020118 9 1 -0.000067676 0.000001925 0.000089443 10 1 0.000009859 -0.000011633 -0.000051151 11 35 0.000007699 0.000006672 0.000024391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135460 RMS 0.000044590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110332 RMS 0.000026104 Search for a local minimum. Step number 11 out of a maximum of 63 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 5 6 7 8 9 10 11 DE= -5.15D-06 DEPred=-5.00D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.2000D+00 4.6788D-02 Trust test= 1.03D+00 RLast= 1.56D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00571 0.00807 0.01495 0.01744 0.02271 Eigenvalues --- 0.03187 0.05000 0.07514 0.08273 0.12222 Eigenvalues --- 0.14604 0.15215 0.15824 0.16000 0.16022 Eigenvalues --- 0.18235 0.23572 0.25306 0.32615 0.34392 Eigenvalues --- 0.35455 0.35592 0.35866 0.39540 0.49542 Eigenvalues --- 0.53546 0.57368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-2.69320025D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02226 -0.01297 0.00773 -0.04439 0.02737 Iteration 1 RMS(Cart)= 0.00028838 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75385 -0.00004 0.00007 -0.00043 -0.00036 2.75350 R2 2.80916 0.00001 0.00003 -0.00001 0.00002 2.80918 R3 2.06215 0.00002 0.00003 0.00003 0.00006 2.06221 R4 3.70593 -0.00001 -0.00004 0.00001 -0.00004 3.70589 R5 2.46365 0.00002 -0.00003 0.00003 0.00000 2.46365 R6 1.91578 0.00011 -0.00001 0.00027 0.00026 1.91604 R7 2.71510 0.00006 0.00008 0.00008 0.00016 2.71527 R8 2.04713 -0.00002 -0.00001 -0.00005 -0.00006 2.04707 R9 2.55056 -0.00001 0.00001 -0.00003 -0.00002 2.55054 R10 2.03853 -0.00000 -0.00001 0.00000 -0.00001 2.03852 R11 2.04135 -0.00001 -0.00000 -0.00003 -0.00003 2.04132 A1 1.78451 0.00003 0.00004 0.00007 0.00011 1.78462 A2 1.93152 0.00003 0.00006 0.00047 0.00053 1.93205 A3 1.94001 -0.00004 0.00001 -0.00038 -0.00037 1.93963 A4 1.99006 -0.00003 -0.00024 -0.00008 -0.00032 1.98974 A5 1.96146 0.00000 0.00010 -0.00014 -0.00004 1.96142 A6 1.85797 0.00001 0.00002 0.00006 0.00009 1.85805 A7 1.92933 -0.00001 -0.00001 0.00002 0.00001 1.92935 A8 2.15767 0.00003 0.00000 0.00014 0.00015 2.15782 A9 2.19610 -0.00001 0.00001 -0.00016 -0.00015 2.19595 A10 1.92887 0.00000 -0.00002 0.00002 -0.00000 1.92887 A11 2.12106 0.00000 0.00002 0.00000 0.00002 2.12108 A12 2.23325 -0.00000 0.00001 -0.00003 -0.00002 2.23323 A13 1.86942 -0.00002 0.00005 -0.00015 -0.00009 1.86933 A14 2.17552 0.00005 0.00002 0.00036 0.00038 2.17589 A15 2.23822 -0.00004 -0.00007 -0.00021 -0.00028 2.23794 A16 1.91258 -0.00000 -0.00006 0.00003 -0.00003 1.91255 A17 2.13651 0.00002 0.00005 0.00012 0.00017 2.13668 A18 2.23409 -0.00002 0.00001 -0.00015 -0.00014 2.23395 D1 -0.00979 -0.00001 0.00033 -0.00056 -0.00023 -0.01002 D2 3.11913 0.00000 0.00009 0.00010 0.00019 3.11932 D3 2.11619 -0.00002 0.00010 -0.00038 -0.00028 2.11590 D4 -1.03808 -0.00001 -0.00014 0.00028 0.00014 -1.03794 D5 -2.10627 -0.00001 0.00018 -0.00025 -0.00007 -2.10634 D6 1.02265 0.00000 -0.00006 0.00041 0.00035 1.02300 D7 0.00878 0.00002 -0.00023 0.00072 0.00049 0.00927 D8 -3.13415 0.00001 -0.00015 -0.00034 -0.00050 -3.13464 D9 -2.07657 -0.00002 -0.00022 0.00016 -0.00006 -2.07663 D10 1.06369 -0.00003 -0.00014 -0.00091 -0.00104 1.06264 D11 2.09023 -0.00002 -0.00015 0.00024 0.00009 2.09033 D12 -1.05269 -0.00003 -0.00007 -0.00083 -0.00089 -1.05358 D13 0.00745 -0.00000 -0.00030 0.00021 -0.00009 0.00735 D14 -3.13626 0.00001 0.00019 0.00058 0.00077 -3.13549 D15 -3.12113 -0.00001 -0.00006 -0.00047 -0.00053 -3.12166 D16 0.01835 0.00000 0.00043 -0.00010 0.00033 0.01868 D17 -0.00150 0.00002 0.00014 0.00027 0.00042 -0.00109 D18 3.13232 0.00001 0.00026 0.00025 0.00051 3.13283 D19 -3.14081 -0.00000 -0.00039 -0.00013 -0.00052 -3.14133 D20 -0.00699 -0.00001 -0.00027 -0.00015 -0.00042 -0.00741 D21 -0.00492 -0.00002 0.00007 -0.00063 -0.00055 -0.00547 D22 3.13810 -0.00001 -0.00002 0.00052 0.00050 3.13860 D23 -3.13837 -0.00001 -0.00005 -0.00060 -0.00066 -3.13902 D24 0.00465 -0.00000 -0.00014 0.00054 0.00040 0.00505 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.344968D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9611 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3037 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0138 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4368 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3497 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0787 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.2451 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.6681 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.1543 -DE/DX = 0.0 ! ! A4 A(5,1,10) 114.0222 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.3835 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.4536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5427 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.6255 -DE/DX = 0.0 ! ! A9 A(3,2,9) 125.8273 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.5161 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.5279 -DE/DX = 0.0 ! ! A12 A(4,3,8) 127.9559 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.1099 -DE/DX = 0.0 ! ! A14 A(3,4,7) 124.6479 -DE/DX = 0.0001 ! ! A15 A(5,4,7) 128.2405 -DE/DX = 0.0 ! ! A16 A(1,5,4) 109.583 -DE/DX = 0.0 ! ! A17 A(1,5,6) 122.4129 -DE/DX = 0.0 ! ! A18 A(4,5,6) 128.004 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5607 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 178.713 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 121.2486 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -59.4778 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -120.6803 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 58.5934 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.5029 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -179.5734 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -118.9789 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 60.9448 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) 119.7616 -DE/DX = 0.0 ! ! D12 D(11,1,5,6) -60.3147 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.4266 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -179.6946 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) -178.8274 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) 1.0514 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0862 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) 179.4685 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -179.9551 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) -0.4004 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.2817 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 179.8001 -DE/DX = 0.0 ! ! D23 D(7,4,5,1) -179.8153 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 0.2665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040715 0.017178 0.120140 2 7 0 0.266785 0.057536 1.559209 3 6 0 1.543694 0.050383 1.822081 4 6 0 2.307967 0.015071 0.605959 5 6 0 1.426937 -0.000934 -0.416396 6 1 0 1.637581 -0.024633 -1.475629 7 1 0 3.385670 0.011189 0.558782 8 1 0 1.912527 0.071562 2.840434 9 1 0 -0.479808 0.097486 2.243875 10 1 0 -0.552494 -0.857328 -0.152176 11 35 0 -0.972441 1.584859 -0.481340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457277 0.000000 3 C 2.270826 1.303706 0.000000 4 C 2.318719 2.253201 1.436771 0.000000 5 C 1.486543 2.291809 2.242107 1.349697 0.000000 6 H 2.257921 3.331078 3.299900 2.187237 1.080235 7 H 3.373598 3.275736 2.233906 1.078742 2.188094 8 H 3.302519 2.085713 1.083295 2.269898 3.293629 9 H 2.188069 1.013787 2.067533 3.234386 3.274508 10 H 1.091244 2.106427 3.019211 3.085140 2.172871 11 Br 1.961094 2.834120 3.740495 3.795726 2.876799 6 7 8 9 10 6 H 0.000000 7 H 2.682523 0.000000 8 H 4.325881 2.716566 0.000000 9 H 4.281701 4.217690 2.465730 0.000000 10 H 2.690973 4.094987 3.986838 2.580313 0.000000 11 Br 3.223553 4.748834 4.652665 3.143527 2.499796 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.311899 -0.020844 0.702028 2 7 0 1.115521 1.109366 0.254285 3 6 0 2.209896 0.693765 -0.319535 4 6 0 2.258739 -0.742135 -0.330448 5 6 0 1.133386 -1.182314 0.270804 6 1 0 0.826175 -2.203866 0.440984 7 1 0 3.059817 -1.325315 -0.756898 8 1 0 2.941035 1.388332 -0.715187 9 1 0 0.837844 2.077262 0.371913 10 1 0 0.143658 0.028848 1.779080 11 35 0 -1.460020 -0.006333 -0.138200 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6843642 1.4236083 1.2694445 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99883 -62.65274 -56.47341 -56.46830 -56.46819 Alpha occ. eigenvalues -- -14.60636 -10.47627 -10.47590 -10.41561 -10.39706 Alpha occ. eigenvalues -- -8.87104 -6.70455 -6.68831 -6.68790 -2.81423 Alpha occ. eigenvalues -- -2.80977 -2.80945 -2.79656 -2.79655 -1.23181 Alpha occ. eigenvalues -- -1.02885 -1.00585 -0.92149 -0.83658 -0.80645 Alpha occ. eigenvalues -- -0.78346 -0.69361 -0.67023 -0.65006 -0.62907 Alpha occ. eigenvalues -- -0.60847 -0.56258 -0.50248 -0.46572 -0.46102 Alpha virt. eigenvalues -- -0.30540 -0.19112 -0.17059 -0.15216 -0.12241 Alpha virt. eigenvalues -- -0.11941 -0.10695 -0.10260 -0.09628 -0.09073 Alpha virt. eigenvalues -- -0.07418 -0.06382 -0.05019 -0.04470 -0.03761 Alpha virt. eigenvalues -- -0.03424 -0.02793 -0.02437 -0.01357 -0.00595 Alpha virt. eigenvalues -- 0.00474 0.01809 0.02415 0.03231 0.04031 Alpha virt. eigenvalues -- 0.05156 0.05526 0.06184 0.06762 0.07806 Alpha virt. eigenvalues -- 0.08928 0.10240 0.10540 0.11953 0.15417 Alpha virt. eigenvalues -- 0.16626 0.18488 0.19502 0.21322 0.22120 Alpha virt. eigenvalues -- 0.23468 0.25386 0.26522 0.27304 0.28536 Alpha virt. eigenvalues -- 0.30340 0.30464 0.33084 0.34916 0.35185 Alpha virt. eigenvalues -- 0.38025 0.39439 0.40348 0.41428 0.43214 Alpha virt. eigenvalues -- 0.45190 0.46168 0.48442 0.48785 0.50245 Alpha virt. eigenvalues -- 0.51084 0.55173 0.58579 0.59304 0.60326 Alpha virt. eigenvalues -- 0.61747 0.63699 0.64741 0.65406 0.66214 Alpha virt. eigenvalues -- 0.67477 0.76143 0.78144 0.79265 0.82266 Alpha virt. eigenvalues -- 0.87525 0.89494 0.93930 0.98623 1.00401 Alpha virt. eigenvalues -- 1.03302 1.04678 1.07850 1.09177 1.11558 Alpha virt. eigenvalues -- 1.15175 1.17677 1.19812 1.23610 1.24071 Alpha virt. eigenvalues -- 1.29946 1.31556 1.33056 1.42968 1.47425 Alpha virt. eigenvalues -- 1.53328 1.57811 1.62800 1.66283 1.67731 Alpha virt. eigenvalues -- 1.68703 1.72995 1.74560 1.79606 1.82939 Alpha virt. eigenvalues -- 1.86021 1.90515 1.91631 1.94954 1.97331 Alpha virt. eigenvalues -- 2.05608 2.07435 2.11269 2.14979 2.25036 Alpha virt. eigenvalues -- 2.28302 2.38008 2.41668 2.47620 2.51215 Alpha virt. eigenvalues -- 2.55066 2.56883 2.59606 2.63989 2.68528 Alpha virt. eigenvalues -- 2.74419 2.80436 2.82798 2.85581 2.89681 Alpha virt. eigenvalues -- 2.95110 3.00855 3.02639 3.09345 3.09983 Alpha virt. eigenvalues -- 3.18915 3.21111 3.24629 3.28214 3.30262 Alpha virt. eigenvalues -- 3.33709 3.34988 3.37399 3.41137 3.42705 Alpha virt. eigenvalues -- 3.44453 3.46293 3.49384 3.53492 3.62349 Alpha virt. eigenvalues -- 3.66399 3.69563 3.72496 3.82455 4.19436 Alpha virt. eigenvalues -- 4.23851 4.58371 4.72208 4.76772 4.78840 Alpha virt. eigenvalues -- 4.85926 5.07141 5.31218 5.33106 6.03836 Alpha virt. eigenvalues -- 6.04696 6.12230 6.14515 6.19416 6.66399 Alpha virt. eigenvalues -- 7.40158 7.40740 7.57295 23.51981 23.65513 Alpha virt. eigenvalues -- 23.79165 23.94607 35.38173 47.86025 289.60442 Alpha virt. eigenvalues -- 289.61104 289.816691020.68020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201027 0.272159 -0.180789 0.069747 0.177877 -0.033440 2 N 0.272159 6.229974 0.412843 -0.016492 -0.111788 0.006224 3 C -0.180789 0.412843 4.904146 0.327899 0.128694 0.008932 4 C 0.069747 -0.016492 0.327899 4.846221 0.399867 -0.027079 5 C 0.177877 -0.111788 0.128694 0.399867 5.052473 0.411596 6 H -0.033440 0.006224 0.008932 -0.027079 0.411596 0.463893 7 H 0.007645 0.004685 -0.042743 0.421254 -0.026273 -0.002258 8 H 0.020093 -0.026027 0.379244 -0.000168 -0.012171 -0.000080 9 H -0.036155 0.386789 -0.025926 -0.001587 0.013863 -0.000069 10 H 0.419490 -0.026264 -0.006002 -0.000416 -0.029501 -0.001998 11 Br 0.250710 -0.026427 0.022319 -0.012381 -0.003078 -0.002717 7 8 9 10 11 1 C 0.007645 0.020093 -0.036155 0.419490 0.250710 2 N 0.004685 -0.026027 0.386789 -0.026264 -0.026427 3 C -0.042743 0.379244 -0.025926 -0.006002 0.022319 4 C 0.421254 -0.000168 -0.001587 -0.000416 -0.012381 5 C -0.026273 -0.012171 0.013863 -0.029501 -0.003078 6 H -0.002258 -0.000080 -0.000069 -0.001998 -0.002717 7 H 0.473932 -0.000857 -0.000082 -0.000179 -0.000269 8 H -0.000857 0.448228 -0.002598 -0.000243 -0.001218 9 H -0.000082 -0.002598 0.351221 -0.002120 0.003706 10 H -0.000179 -0.000243 -0.002120 0.474586 -0.038464 11 Br -0.000269 -0.001218 0.003706 -0.038464 34.658747 Mulliken charges: 1 1 C -0.168364 2 N -0.105677 3 C 0.071382 4 C -0.006864 5 C -0.001559 6 H 0.176998 7 H 0.165146 8 H 0.195798 9 H 0.312958 10 H 0.211111 11 Br 0.149073 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042746 2 N 0.207282 3 C 0.267180 4 C 0.158281 5 C 0.175438 11 Br 0.149073 Electronic spatial extent (au): = 852.6810 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3970 Y= 1.5006 Z= 0.8486 Tot= 6.6252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4265 YY= -33.4655 ZZ= -42.9495 XY= 2.4692 XZ= -2.5745 YZ= -0.0813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8540 YY= 0.8150 ZZ= -8.6690 XY= 2.4692 XZ= -2.5745 YZ= -0.0813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7742 YYY= 9.2299 ZZZ= 1.4901 XYY= 4.0356 XXY= 5.8211 XXZ= -18.1618 XZZ= -12.1358 YZZ= 1.8147 YYZ= 0.6671 XYZ= -0.4026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -551.9160 YYYY= -141.4997 ZZZZ= -83.2560 XXXY= 15.6992 XXXZ= -27.0390 YYYX= 11.6357 YYYZ= 1.2294 ZZZX= 3.9925 ZZZY= 0.3306 XXYY= -120.0510 XXZZ= -128.1086 YYZZ= -47.2295 XXYZ= -0.2834 YYXZ= -3.7779 ZZXY= 2.7054 N-N= 3.863392952756D+02 E-N=-7.399679236278D+03 KE= 2.780432095959D+03 B after Tr= -0.026529 -0.055804 -0.112219 Rot= 0.999573 0.020214 0.021090 0.000816 Ang= 3.35 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,3,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 Br,1,B10,2,A9,3,D8,0 Variables: B1=1.45727712 B2=1.30370648 B3=1.43677139 B4=1.48654256 B5=1.08023536 B6=1.07874215 B7=1.08329492 B8=1.0137871 B9=1.09124401 B10=1.96109384 A1=110.54273084 A2=110.51607877 A3=102.24510781 A4=122.41294395 A5=128.24047138 A6=121.52792386 A7=125.82731409 A8=110.66806934 A9=111.15430185 D1=0.42663015 D2=-0.56067621 D3=-179.57339908 D4=-179.81526214 D5=-179.69456638 D6=-178.82743507 D7=121.24855422 D8=-120.68030619 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H5Br1N1(1+)\BESSELMAN \03-Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H 5NBr(+1) 2-position bromonium arenium pyrrole\\1,1\C,0.0407153604,0.01 71778392,0.120139987\N,0.2667849496,0.0575364916,1.5592092457\C,1.5436 944107,0.050382686,1.8220811501\C,2.3079672873,0.0150706018,0.60595942 39\C,1.4269368564,-0.0009338488,-0.416395857\H,1.6375809731,-0.0246331 539,-1.4756294609\H,3.3856703327,0.0111886171,0.5587819907\H,1.9125271 768,0.0715621012,2.8404335984\H,-0.4798081871,0.0974857915,2.24387487\ H,-0.5524942288,-0.8573275745,-0.1521762719\Br,-0.9724410359,1.5848591 865,-0.4813401579\\Version=ES64L-G16RevC.01\State=1-A\HF=-2784.1045605 \RMSD=7.561e-09\RMSF=4.459e-05\Dipole=1.4827887,-1.4562437,1.573145\Qu adrupole=2.2220284,-5.3893448,3.1673164,-3.0516274,2.6425367,-2.595566 5\PG=C01 [X(C4H5Br1N1)]\\@ The archive entry for this job was punched. Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 24 minutes 37.3 seconds. Elapsed time: 0 days 0 hours 24 minutes 42.9 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:38:54 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.chk" ------------------------------------------------ C4H5NBr(+1) 2-position bromonium arenium pyrrole ------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0407153604,0.0171778392,0.120139987 N,0,0.2667849496,0.0575364916,1.5592092457 C,0,1.5436944107,0.050382686,1.8220811501 C,0,2.3079672873,0.0150706018,0.6059594239 C,0,1.4269368564,-0.0009338488,-0.416395857 H,0,1.6375809731,-0.0246331539,-1.4756294609 H,0,3.3856703327,0.0111886171,0.5587819907 H,0,1.9125271768,0.0715621012,2.8404335984 H,0,-0.4798081871,0.0974857915,2.24387487 H,0,-0.5524942288,-0.8573275745,-0.1521762719 Br,0,-0.9724410359,1.5848591865,-0.4813401579 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0912 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9611 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3037 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0138 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4368 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3497 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0787 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 102.2451 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.6681 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.1543 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 114.0222 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 112.3835 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.4536 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5427 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 123.6255 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 125.8273 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.5161 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.5279 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 127.9559 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 107.1099 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 124.6479 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 128.2405 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 109.583 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 122.4129 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 128.004 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5607 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 178.713 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 121.2486 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) -59.4778 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -120.6803 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 58.5934 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 0.5029 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) -179.5734 calculate D2E/DX2 analytically ! ! D9 D(10,1,5,4) -118.9789 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,6) 60.9448 calculate D2E/DX2 analytically ! ! D11 D(11,1,5,4) 119.7616 calculate D2E/DX2 analytically ! ! D12 D(11,1,5,6) -60.3147 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.4266 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -179.6946 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,4) -178.8274 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,8) 1.0514 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0862 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) 179.4685 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -179.9551 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,7) -0.4004 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,1) -0.2817 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 179.8001 calculate D2E/DX2 analytically ! ! D23 D(7,4,5,1) -179.8153 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 0.2665 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 0.040715 0.017178 0.120140 2 7 0 0.266785 0.057536 1.559209 3 6 0 1.543694 0.050383 1.822081 4 6 0 2.307967 0.015071 0.605959 5 6 0 1.426937 -0.000934 -0.416396 6 1 0 1.637581 -0.024633 -1.475629 7 1 0 3.385670 0.011189 0.558782 8 1 0 1.912527 0.071562 2.840434 9 1 0 -0.479808 0.097486 2.243875 10 1 0 -0.552494 -0.857328 -0.152176 11 35 0 -0.972441 1.584859 -0.481340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457277 0.000000 3 C 2.270826 1.303706 0.000000 4 C 2.318719 2.253201 1.436771 0.000000 5 C 1.486543 2.291809 2.242107 1.349697 0.000000 6 H 2.257921 3.331078 3.299900 2.187237 1.080235 7 H 3.373598 3.275736 2.233906 1.078742 2.188094 8 H 3.302519 2.085713 1.083295 2.269898 3.293629 9 H 2.188069 1.013787 2.067533 3.234386 3.274508 10 H 1.091244 2.106427 3.019211 3.085140 2.172871 11 Br 1.961094 2.834120 3.740495 3.795726 2.876799 6 7 8 9 10 6 H 0.000000 7 H 2.682523 0.000000 8 H 4.325881 2.716566 0.000000 9 H 4.281701 4.217690 2.465730 0.000000 10 H 2.690973 4.094987 3.986838 2.580313 0.000000 11 Br 3.223553 4.748834 4.652665 3.143527 2.499796 11 11 Br 0.000000 Stoichiometry C4H5BrN(1+) Framework group C1[X(C4H5BrN)] Deg. of freedom 27 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 0.311899 -0.020844 0.702028 2 7 0 1.115521 1.109366 0.254285 3 6 0 2.209896 0.693765 -0.319535 4 6 0 2.258739 -0.742135 -0.330448 5 6 0 1.133386 -1.182314 0.270804 6 1 0 0.826175 -2.203866 0.440984 7 1 0 3.059817 -1.325315 -0.756898 8 1 0 2.941035 1.388332 -0.715187 9 1 0 0.837844 2.077262 0.371913 10 1 0 0.143658 0.028848 1.779080 11 35 0 -1.460020 -0.006333 -0.138200 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6843642 1.4236083 1.2694445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 232 symmetry adapted cartesian basis functions of A symmetry. There are 218 symmetry adapted basis functions of A symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 386.3392952756 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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= 218 RedAO= T EigKep= 1.52D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126958/Gau-73050.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) = -2784.10456046 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 218 NOA= 35 NOB= 35 NVA= 183 NVB= 183 **** Warning!!: The largest alpha MO coefficient is 0.68650490D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.78D-14 2.78D-09 XBig12= 9.93D+01 6.50D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.78D-14 2.78D-09 XBig12= 1.73D+01 6.51D-01. 33 vectors produced by pass 2 Test12= 1.78D-14 2.78D-09 XBig12= 4.62D-01 1.18D-01. 33 vectors produced by pass 3 Test12= 1.78D-14 2.78D-09 XBig12= 5.07D-03 7.88D-03. 33 vectors produced by pass 4 Test12= 1.78D-14 2.78D-09 XBig12= 1.40D-05 3.75D-04. 28 vectors produced by pass 5 Test12= 1.78D-14 2.78D-09 XBig12= 2.13D-08 1.83D-05. 10 vectors produced by pass 6 Test12= 1.78D-14 2.78D-09 XBig12= 3.66D-11 1.17D-06. 3 vectors produced by pass 7 Test12= 1.78D-14 2.78D-09 XBig12= 7.25D-14 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 206 with 36 vectors. Isotropic polarizability for W= 0.000000 66.35 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.99883 -62.65274 -56.47341 -56.46830 -56.46819 Alpha occ. eigenvalues -- -14.60636 -10.47627 -10.47590 -10.41561 -10.39706 Alpha occ. eigenvalues -- -8.87104 -6.70455 -6.68831 -6.68790 -2.81423 Alpha occ. eigenvalues -- -2.80977 -2.80945 -2.79656 -2.79655 -1.23181 Alpha occ. eigenvalues -- -1.02885 -1.00585 -0.92149 -0.83658 -0.80645 Alpha occ. eigenvalues -- -0.78346 -0.69361 -0.67022 -0.65006 -0.62907 Alpha occ. eigenvalues -- -0.60846 -0.56258 -0.50248 -0.46572 -0.46102 Alpha virt. eigenvalues -- -0.30540 -0.19112 -0.17058 -0.15216 -0.12241 Alpha virt. eigenvalues -- -0.11941 -0.10695 -0.10260 -0.09628 -0.09073 Alpha virt. eigenvalues -- -0.07418 -0.06382 -0.05019 -0.04470 -0.03761 Alpha virt. eigenvalues -- -0.03424 -0.02793 -0.02437 -0.01357 -0.00595 Alpha virt. eigenvalues -- 0.00474 0.01809 0.02415 0.03231 0.04031 Alpha virt. eigenvalues -- 0.05156 0.05526 0.06184 0.06762 0.07806 Alpha virt. eigenvalues -- 0.08928 0.10240 0.10540 0.11953 0.15417 Alpha virt. eigenvalues -- 0.16626 0.18488 0.19502 0.21322 0.22120 Alpha virt. eigenvalues -- 0.23468 0.25386 0.26522 0.27304 0.28536 Alpha virt. eigenvalues -- 0.30340 0.30464 0.33084 0.34916 0.35185 Alpha virt. eigenvalues -- 0.38025 0.39439 0.40348 0.41428 0.43214 Alpha virt. eigenvalues -- 0.45190 0.46168 0.48442 0.48785 0.50245 Alpha virt. eigenvalues -- 0.51084 0.55173 0.58579 0.59304 0.60326 Alpha virt. eigenvalues -- 0.61747 0.63699 0.64741 0.65406 0.66214 Alpha virt. eigenvalues -- 0.67477 0.76143 0.78144 0.79265 0.82266 Alpha virt. eigenvalues -- 0.87525 0.89494 0.93930 0.98623 1.00401 Alpha virt. eigenvalues -- 1.03302 1.04678 1.07850 1.09177 1.11558 Alpha virt. eigenvalues -- 1.15175 1.17677 1.19812 1.23610 1.24071 Alpha virt. eigenvalues -- 1.29946 1.31556 1.33056 1.42968 1.47425 Alpha virt. eigenvalues -- 1.53328 1.57811 1.62800 1.66283 1.67731 Alpha virt. eigenvalues -- 1.68703 1.72995 1.74560 1.79606 1.82939 Alpha virt. eigenvalues -- 1.86021 1.90515 1.91631 1.94954 1.97331 Alpha virt. eigenvalues -- 2.05608 2.07435 2.11269 2.14979 2.25036 Alpha virt. eigenvalues -- 2.28302 2.38008 2.41668 2.47620 2.51215 Alpha virt. eigenvalues -- 2.55066 2.56883 2.59606 2.63989 2.68528 Alpha virt. eigenvalues -- 2.74419 2.80436 2.82798 2.85581 2.89681 Alpha virt. eigenvalues -- 2.95110 3.00855 3.02639 3.09345 3.09983 Alpha virt. eigenvalues -- 3.18915 3.21111 3.24629 3.28214 3.30262 Alpha virt. eigenvalues -- 3.33709 3.34988 3.37399 3.41137 3.42705 Alpha virt. eigenvalues -- 3.44453 3.46293 3.49384 3.53492 3.62349 Alpha virt. eigenvalues -- 3.66399 3.69563 3.72497 3.82455 4.19436 Alpha virt. eigenvalues -- 4.23851 4.58371 4.72208 4.76772 4.78840 Alpha virt. eigenvalues -- 4.85926 5.07141 5.31218 5.33106 6.03836 Alpha virt. eigenvalues -- 6.04696 6.12230 6.14515 6.19416 6.66399 Alpha virt. eigenvalues -- 7.40158 7.40740 7.57295 23.51981 23.65513 Alpha virt. eigenvalues -- 23.79165 23.94607 35.38173 47.86025 289.60442 Alpha virt. eigenvalues -- 289.61104 289.816691020.68020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201026 0.272159 -0.180789 0.069747 0.177877 -0.033440 2 N 0.272159 6.229974 0.412843 -0.016492 -0.111788 0.006224 3 C -0.180789 0.412843 4.904146 0.327899 0.128694 0.008932 4 C 0.069747 -0.016492 0.327899 4.846220 0.399867 -0.027079 5 C 0.177877 -0.111788 0.128694 0.399867 5.052472 0.411596 6 H -0.033440 0.006224 0.008932 -0.027079 0.411596 0.463893 7 H 0.007645 0.004685 -0.042743 0.421254 -0.026273 -0.002258 8 H 0.020093 -0.026027 0.379244 -0.000168 -0.012171 -0.000080 9 H -0.036155 0.386789 -0.025926 -0.001587 0.013863 -0.000069 10 H 0.419490 -0.026264 -0.006002 -0.000416 -0.029501 -0.001998 11 Br 0.250710 -0.026427 0.022319 -0.012381 -0.003078 -0.002717 7 8 9 10 11 1 C 0.007645 0.020093 -0.036155 0.419490 0.250710 2 N 0.004685 -0.026027 0.386789 -0.026264 -0.026427 3 C -0.042743 0.379244 -0.025926 -0.006002 0.022319 4 C 0.421254 -0.000168 -0.001587 -0.000416 -0.012381 5 C -0.026273 -0.012171 0.013863 -0.029501 -0.003078 6 H -0.002258 -0.000080 -0.000069 -0.001998 -0.002717 7 H 0.473932 -0.000857 -0.000082 -0.000179 -0.000269 8 H -0.000857 0.448228 -0.002598 -0.000243 -0.001218 9 H -0.000082 -0.002598 0.351222 -0.002120 0.003706 10 H -0.000179 -0.000243 -0.002120 0.474586 -0.038464 11 Br -0.000269 -0.001218 0.003706 -0.038464 34.658748 Mulliken charges: 1 1 C -0.168364 2 N -0.105676 3 C 0.071381 4 C -0.006864 5 C -0.001558 6 H 0.176997 7 H 0.165145 8 H 0.195798 9 H 0.312958 10 H 0.211111 11 Br 0.149072 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042747 2 N 0.207282 3 C 0.267179 4 C 0.158282 5 C 0.175439 11 Br 0.149072 APT charges: 1 1 C 0.222301 2 N -0.392201 3 C 0.426201 4 C -0.245958 5 C 0.137176 6 H 0.136716 7 H 0.147815 8 H 0.149447 9 H 0.302369 10 H 0.101958 11 Br 0.014176 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.324260 2 N -0.089832 3 C 0.575648 4 C -0.098143 5 C 0.273892 11 Br 0.014176 Electronic spatial extent (au): = 852.6811 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3970 Y= 1.5006 Z= 0.8486 Tot= 6.6252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4265 YY= -33.4655 ZZ= -42.9495 XY= 2.4692 XZ= -2.5745 YZ= -0.0813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8540 YY= 0.8150 ZZ= -8.6690 XY= 2.4692 XZ= -2.5745 YZ= -0.0813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7742 YYY= 9.2299 ZZZ= 1.4901 XYY= 4.0356 XXY= 5.8211 XXZ= -18.1618 XZZ= -12.1358 YZZ= 1.8147 YYZ= 0.6671 XYZ= -0.4026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -551.9163 YYYY= -141.4998 ZZZZ= -83.2560 XXXY= 15.6992 XXXZ= -27.0389 YYYX= 11.6357 YYYZ= 1.2294 ZZZX= 3.9925 ZZZY= 0.3306 XXYY= -120.0511 XXZZ= -128.1086 YYZZ= -47.2295 XXYZ= -0.2834 YYXZ= -3.7779 ZZXY= 2.7054 N-N= 3.863392952756D+02 E-N=-7.399679237540D+03 KE= 2.780432097216D+03 Exact polarizability: 87.635 1.038 62.435 -5.343 -0.961 48.975 Approx polarizability: 139.173 5.175 103.227 -9.132 -2.836 80.808 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 --- -7.6071 -1.1781 0.0111 0.0121 0.0146 4.1253 Low frequencies --- 132.6053 219.2097 362.1080 Diagonal vibrational polarizability: 12.8416349 3.6757604 8.1391744 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 -- 132.6050 219.2096 362.1080 Red. masses -- 5.2280 3.6292 6.3418 Frc consts -- 0.0542 0.1028 0.4899 IR Inten -- 4.8486 4.2890 2.4159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.24 0.01 0.21 -0.03 -0.16 0.00 -0.13 2 7 -0.03 0.03 0.17 0.17 0.12 0.02 -0.24 0.01 -0.21 3 6 -0.20 -0.01 -0.13 0.17 -0.03 0.10 -0.09 0.00 0.13 4 6 -0.26 -0.01 -0.17 -0.10 -0.03 -0.06 -0.10 -0.00 0.14 5 6 -0.11 0.03 0.14 -0.17 0.12 -0.08 -0.26 -0.01 -0.20 6 1 -0.11 0.04 0.21 -0.37 0.17 -0.18 -0.42 0.00 -0.42 7 1 -0.41 -0.04 -0.40 -0.21 -0.14 -0.13 -0.03 0.01 0.26 8 1 -0.29 -0.03 -0.33 0.36 -0.13 0.28 0.01 -0.01 0.28 9 1 0.02 0.04 0.22 0.42 0.17 0.20 -0.30 0.01 -0.25 10 1 -0.11 0.08 0.22 0.01 0.23 -0.03 0.08 -0.02 -0.08 11 35 0.11 -0.02 -0.04 -0.02 -0.07 0.00 0.14 -0.00 0.05 4 5 6 A A A Frequencies -- 528.0975 665.9471 681.6585 Red. masses -- 2.5442 1.5000 1.8421 Frc consts -- 0.4181 0.3919 0.5043 IR Inten -- 25.9270 41.3289 27.8915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.05 0.00 0.11 0.10 0.00 0.21 2 7 -0.11 -0.03 -0.15 -0.06 -0.02 -0.10 -0.03 -0.02 -0.06 3 6 0.06 0.01 0.15 -0.02 -0.00 -0.05 0.06 -0.00 0.09 4 6 -0.09 0.00 -0.18 0.06 0.00 0.08 0.02 0.00 -0.01 5 6 0.10 -0.03 0.14 0.00 -0.00 -0.01 0.00 0.00 -0.03 6 1 0.23 -0.04 0.32 -0.17 -0.01 -0.38 -0.14 -0.01 -0.36 7 1 -0.14 0.03 -0.32 -0.02 0.01 -0.08 -0.15 -0.00 -0.34 8 1 0.28 0.04 0.62 -0.03 0.02 -0.03 -0.03 0.01 -0.05 9 1 0.08 -0.03 0.26 0.40 0.00 0.77 -0.35 -0.04 -0.67 10 1 0.01 0.19 -0.02 0.09 0.09 0.11 0.12 0.10 0.21 11 35 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 7 8 9 A A A Frequencies -- 820.1644 831.9407 871.9052 Red. masses -- 1.4739 5.9083 5.3488 Frc consts -- 0.5841 2.4093 2.3958 IR Inten -- 79.9679 3.5862 6.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.11 -0.11 0.23 0.05 0.24 0.11 -0.08 2 7 -0.01 0.01 -0.03 -0.16 -0.12 0.07 -0.09 0.34 0.05 3 6 0.00 0.01 -0.01 -0.14 -0.25 0.07 -0.22 -0.10 0.12 4 6 -0.05 0.01 -0.05 0.28 -0.15 -0.16 0.04 -0.16 0.00 5 6 -0.07 0.00 -0.09 0.11 0.30 -0.11 0.09 -0.25 -0.04 6 1 0.20 0.01 0.46 -0.03 0.40 0.22 -0.23 -0.15 0.10 7 1 0.31 -0.00 0.66 0.38 -0.18 0.05 0.23 0.28 -0.26 8 1 0.12 0.00 0.17 -0.28 -0.02 0.24 -0.03 -0.37 0.02 9 1 -0.00 -0.00 0.05 0.11 -0.04 -0.06 -0.04 0.37 0.00 10 1 0.30 -0.11 0.15 -0.11 -0.03 0.07 0.25 -0.03 -0.08 11 35 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 934.2829 978.9770 1021.3376 Red. masses -- 2.7775 1.3160 1.4967 Frc consts -- 1.4284 0.7431 0.9198 IR Inten -- 4.7015 2.3423 1.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.05 -0.15 -0.03 -0.04 0.02 -0.01 0.04 0.02 2 7 -0.06 -0.15 0.05 -0.00 0.03 -0.02 0.03 -0.03 0.05 3 6 0.00 0.05 -0.00 0.01 -0.02 0.01 -0.08 -0.01 -0.15 4 6 -0.02 -0.01 0.05 0.05 0.01 0.09 0.03 0.02 0.07 5 6 -0.08 0.08 0.05 -0.05 0.03 -0.09 -0.01 -0.04 -0.02 6 1 -0.42 0.24 0.30 0.33 0.03 0.58 0.05 -0.07 -0.07 7 1 -0.23 -0.12 -0.19 -0.32 -0.03 -0.56 -0.04 0.10 -0.17 8 1 -0.14 0.24 0.06 0.01 -0.07 -0.08 0.41 0.03 0.81 9 1 -0.40 -0.27 0.20 0.10 0.05 0.04 -0.08 -0.04 -0.17 10 1 0.20 -0.08 -0.16 0.14 -0.23 0.06 0.06 0.21 0.03 11 35 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 14 15 A A A Frequencies -- 1038.4488 1056.5617 1137.1918 Red. masses -- 1.8400 2.0316 1.2301 Frc consts -- 1.1690 1.3362 0.9372 IR Inten -- 4.2531 18.9461 9.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 0.00 0.05 -0.03 -0.04 0.08 0.01 -0.01 2 7 0.01 -0.12 0.00 0.00 -0.04 -0.01 -0.04 0.02 0.01 3 6 0.02 -0.02 0.05 -0.04 -0.18 0.02 -0.02 -0.04 0.01 4 6 -0.01 0.08 0.02 -0.07 0.19 0.02 -0.05 0.01 0.03 5 6 -0.04 -0.13 -0.08 0.01 0.09 0.05 0.03 0.05 -0.04 6 1 0.27 -0.19 0.21 -0.00 0.07 -0.17 0.61 -0.15 -0.26 7 1 0.18 0.43 -0.10 0.12 0.53 -0.04 -0.31 -0.45 0.18 8 1 -0.21 0.03 -0.26 0.27 -0.61 -0.12 0.08 -0.17 -0.02 9 1 0.04 -0.12 0.06 0.09 -0.02 -0.06 -0.14 -0.01 0.07 10 1 -0.25 0.59 -0.07 0.19 -0.28 0.00 -0.31 0.14 -0.10 11 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1140.3996 1227.2723 1271.2351 Red. masses -- 1.1781 1.2342 1.6028 Frc consts -- 0.9027 1.0952 1.5261 IR Inten -- 5.4463 8.0841 13.3651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.04 0.07 -0.02 -0.01 0.02 -0.18 -0.02 2 7 0.01 -0.03 0.02 0.05 -0.02 -0.04 0.04 0.02 0.01 3 6 -0.02 -0.00 0.03 -0.07 -0.03 0.03 -0.08 -0.01 0.04 4 6 -0.03 -0.00 0.01 -0.04 0.03 0.02 0.02 0.00 -0.00 5 6 0.03 -0.01 0.02 -0.00 0.01 0.01 -0.00 0.08 -0.03 6 1 0.26 -0.12 -0.21 0.07 -0.02 -0.05 -0.14 0.16 0.13 7 1 -0.12 -0.15 0.05 -0.06 0.02 0.03 -0.01 -0.04 0.02 8 1 -0.18 0.12 -0.04 -0.41 0.43 0.25 -0.08 -0.07 -0.03 9 1 0.05 -0.01 -0.02 0.58 0.16 -0.32 0.12 0.05 -0.06 10 1 0.87 0.06 0.12 -0.20 -0.21 -0.05 0.17 0.90 -0.05 11 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 1351.5184 1480.2941 1515.4505 Red. masses -- 1.5521 2.2342 3.3277 Frc consts -- 1.6703 2.8845 4.5028 IR Inten -- 4.3002 114.2641 28.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.03 0.03 -0.01 -0.06 0.05 0.04 2 7 0.05 0.04 -0.03 -0.04 -0.11 0.02 0.20 -0.02 -0.11 3 6 0.01 -0.02 -0.00 -0.06 0.22 0.03 -0.13 0.01 0.07 4 6 -0.02 -0.14 0.01 -0.07 -0.16 0.04 -0.17 -0.05 0.09 5 6 -0.09 0.11 0.05 0.05 0.06 -0.03 0.24 0.03 -0.13 6 1 0.48 -0.11 -0.25 0.14 0.04 -0.08 -0.28 0.27 0.15 7 1 0.36 0.52 -0.20 0.14 0.20 -0.08 -0.13 0.09 0.07 8 1 -0.16 0.22 0.08 0.44 -0.43 -0.22 -0.15 0.00 0.10 9 1 -0.31 -0.08 0.17 0.53 0.09 -0.29 -0.57 -0.31 0.31 10 1 -0.00 -0.00 -0.01 -0.01 -0.05 -0.02 -0.13 -0.18 0.04 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 1631.4485 3094.1625 3216.8544 Red. masses -- 4.7588 1.0851 1.0997 Frc consts -- 7.4627 6.1205 6.7048 IR Inten -- 25.0364 25.1673 10.4355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.00 0.02 -0.00 -0.08 0.00 0.00 -0.00 2 7 -0.22 0.06 0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.28 -0.14 -0.15 -0.00 0.00 0.00 -0.06 -0.06 0.03 4 6 -0.24 -0.08 0.13 -0.00 -0.00 0.00 0.01 -0.00 -0.00 5 6 0.22 0.04 -0.12 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 1 -0.15 0.23 0.09 0.01 0.01 -0.00 -0.01 -0.03 0.00 7 1 0.01 0.43 0.00 -0.00 0.00 -0.00 -0.09 0.06 0.05 8 1 -0.11 0.46 0.04 -0.01 -0.01 0.00 0.67 0.63 -0.36 9 1 0.19 0.23 -0.11 0.01 -0.00 -0.00 0.00 -0.02 0.00 10 1 0.05 0.26 -0.00 -0.18 0.05 0.98 -0.00 0.00 0.01 11 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 3238.8798 3256.3169 3581.6859 Red. masses -- 1.0940 1.1057 1.0831 Frc consts -- 6.7616 6.9076 8.1865 IR Inten -- 16.6608 20.1360 194.6751 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 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.01 3 6 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 4 6 -0.03 0.02 0.01 -0.06 0.04 0.03 0.00 0.00 -0.00 5 6 -0.02 -0.08 0.01 0.02 0.04 -0.01 -0.00 0.00 0.00 6 1 0.25 0.84 -0.14 -0.13 -0.42 0.07 -0.00 -0.00 0.00 7 1 0.32 -0.24 -0.17 0.66 -0.48 -0.35 0.00 -0.00 -0.00 8 1 0.05 0.05 -0.03 0.06 0.06 -0.03 0.01 0.01 -0.01 9 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.27 0.95 0.12 10 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 11 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Molecular mass: 145.96054 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 269.994444 1267.723130 1421.677913 X 0.999883 -0.000529 -0.015280 Y 0.000479 0.999994 -0.003318 Z 0.015281 0.003310 0.999878 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32080 0.06832 0.06092 Rotational constants (GHZ): 6.68436 1.42361 1.26944 Zero-point vibrational energy 223019.5 (Joules/Mol) 53.30295 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 190.79 315.39 520.99 759.81 958.15 (Kelvin) 980.75 1180.03 1196.98 1254.48 1344.22 1408.53 1469.48 1494.10 1520.16 1636.17 1640.78 1765.77 1829.02 1944.53 2129.81 2180.40 2347.29 4451.81 4628.34 4660.03 4685.11 5153.25 Zero-point correction= 0.084944 (Hartree/Particle) Thermal correction to Energy= 0.090258 Thermal correction to Enthalpy= 0.091203 Thermal correction to Gibbs Free Energy= 0.054617 Sum of electronic and zero-point Energies= -2784.019617 Sum of electronic and thermal Energies= -2784.014302 Sum of electronic and thermal Enthalpies= -2784.013358 Sum of electronic and thermal Free Energies= -2784.049943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.638 18.987 77.000 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 27.678 Vibrational 54.861 13.025 8.477 Vibration 1 0.613 1.921 2.908 Vibration 2 0.647 1.812 1.966 Vibration 3 0.736 1.550 1.113 Vibration 4 0.883 1.188 0.591 Q Log10(Q) Ln(Q) Total Bot 0.754615D-25 -25.122274 -57.846174 Total V=0 0.889322D+14 13.949059 32.118895 Vib (Bot) 0.435996D-38 -38.360517 -88.328355 Vib (Bot) 1 0.153637D+01 0.186497 0.429425 Vib (Bot) 2 0.902647D+00 -0.044482 -0.102424 Vib (Bot) 3 0.505464D+00 -0.296310 -0.682278 Vib (Bot) 4 0.303376D+00 -0.518019 -1.192784 Vib (V=0) 0.513826D+01 0.710816 1.636714 Vib (V=0) 1 0.211569D+01 0.325451 0.749380 Vib (V=0) 2 0.153188D+01 0.185224 0.426494 Vib (V=0) 3 0.121098D+01 0.083137 0.191431 Vib (V=0) 4 0.108484D+01 0.035365 0.081432 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693118D+08 7.840807 18.054125 Rotational 0.249710D+06 5.397436 12.428055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009820 -0.000053533 0.000097271 2 7 0.000016162 0.000034444 -0.000135486 3 6 -0.000032497 0.000046423 0.000061853 4 6 0.000054665 -0.000018313 -0.000001348 5 6 -0.000010785 0.000040328 -0.000034898 6 1 0.000019378 -0.000023501 0.000014789 7 1 -0.000002956 -0.000005365 -0.000044775 8 1 -0.000003755 -0.000017541 -0.000020097 9 1 -0.000067628 0.000001923 0.000089412 10 1 0.000009903 -0.000011534 -0.000051120 11 35 0.000007694 0.000006668 0.000024400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135486 RMS 0.000044579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110276 RMS 0.000026099 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 --- 0.00640 0.00895 0.01424 0.01681 0.02280 Eigenvalues --- 0.04145 0.04716 0.05800 0.07608 0.09320 Eigenvalues --- 0.09972 0.10566 0.11330 0.11807 0.16968 Eigenvalues --- 0.21061 0.23792 0.26191 0.29205 0.34074 Eigenvalues --- 0.36170 0.36638 0.37135 0.37301 0.45527 Eigenvalues --- 0.49505 0.56259 Angle between quadratic step and forces= 58.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033939 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75385 -0.00004 0.00000 -0.00026 -0.00026 2.75360 R2 2.80916 0.00001 0.00000 0.00001 0.00001 2.80917 R3 2.06215 0.00002 0.00000 0.00003 0.00003 2.06218 R4 3.70593 -0.00001 0.00000 0.00016 0.00016 3.70609 R5 2.46365 0.00002 0.00000 0.00006 0.00006 2.46371 R6 1.91578 0.00011 0.00000 0.00024 0.00024 1.91602 R7 2.71510 0.00006 0.00000 0.00015 0.00015 2.71525 R8 2.04713 -0.00002 0.00000 -0.00006 -0.00006 2.04707 R9 2.55056 -0.00001 0.00000 0.00001 0.00001 2.55057 R10 2.03853 -0.00000 0.00000 -0.00001 -0.00001 2.03852 R11 2.04135 -0.00001 0.00000 -0.00003 -0.00003 2.04132 A1 1.78451 0.00003 0.00000 0.00008 0.00008 1.78460 A2 1.93152 0.00003 0.00000 0.00064 0.00064 1.93216 A3 1.94001 -0.00004 0.00000 -0.00046 -0.00046 1.93955 A4 1.99006 -0.00003 0.00000 -0.00024 -0.00024 1.98982 A5 1.96146 0.00000 0.00000 -0.00008 -0.00008 1.96138 A6 1.85797 0.00001 0.00000 0.00005 0.00005 1.85802 A7 1.92933 -0.00001 0.00000 0.00001 0.00001 1.92935 A8 2.15767 0.00003 0.00000 0.00018 0.00018 2.15786 A9 2.19610 -0.00001 0.00000 -0.00020 -0.00020 2.19590 A10 1.92887 0.00000 0.00000 -0.00002 -0.00002 1.92885 A11 2.12106 0.00000 0.00000 0.00002 0.00002 2.12108 A12 2.23325 -0.00000 0.00000 -0.00000 -0.00000 2.23325 A13 1.86942 -0.00002 0.00000 -0.00007 -0.00007 1.86935 A14 2.17552 0.00005 0.00000 0.00045 0.00045 2.17596 A15 2.23822 -0.00004 0.00000 -0.00037 -0.00037 2.23785 A16 1.91258 -0.00000 0.00000 -0.00001 -0.00001 1.91258 A17 2.13651 0.00002 0.00000 0.00021 0.00021 2.13671 A18 2.23409 -0.00002 0.00000 -0.00020 -0.00020 2.23389 D1 -0.00979 -0.00001 0.00000 0.00010 0.00010 -0.00969 D2 3.11913 0.00000 0.00000 -0.00012 -0.00012 3.11901 D3 2.11619 -0.00002 0.00000 0.00017 0.00018 2.11636 D4 -1.03808 -0.00001 0.00000 -0.00004 -0.00004 -1.03813 D5 -2.10627 -0.00001 0.00000 0.00036 0.00036 -2.10591 D6 1.02265 0.00000 0.00000 0.00014 0.00014 1.02279 D7 0.00878 0.00002 0.00000 0.00009 0.00009 0.00887 D8 -3.13415 0.00001 0.00000 -0.00063 -0.00063 -3.13478 D9 -2.07657 -0.00002 0.00000 -0.00061 -0.00061 -2.07719 D10 1.06369 -0.00003 0.00000 -0.00134 -0.00134 1.06235 D11 2.09023 -0.00002 0.00000 -0.00044 -0.00044 2.08980 D12 -1.05269 -0.00003 0.00000 -0.00116 -0.00116 -1.05385 D13 0.00745 -0.00000 0.00000 -0.00024 -0.00024 0.00720 D14 -3.13626 0.00001 0.00000 0.00013 0.00013 -3.13613 D15 -3.12113 -0.00001 0.00000 -0.00002 -0.00002 -3.12115 D16 0.01835 0.00000 0.00000 0.00035 0.00035 0.01870 D17 -0.00150 0.00002 0.00000 0.00030 0.00030 -0.00120 D18 3.13232 0.00001 0.00000 0.00034 0.00034 3.13266 D19 -3.14081 -0.00000 0.00000 -0.00011 -0.00011 -3.14092 D20 -0.00699 -0.00001 0.00000 -0.00006 -0.00006 -0.00705 D21 -0.00492 -0.00002 0.00000 -0.00023 -0.00023 -0.00514 D22 3.13810 -0.00001 0.00000 0.00055 0.00055 3.13865 D23 -3.13837 -0.00001 0.00000 -0.00028 -0.00028 -3.13865 D24 0.00465 -0.00000 0.00000 0.00050 0.00050 0.00515 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.300328D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9611 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3037 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0138 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4368 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3497 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0787 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.2451 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.6681 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.1543 -DE/DX = 0.0 ! ! A4 A(5,1,10) 114.0222 -DE/DX = 0.0 ! ! A5 A(5,1,11) 112.3835 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.4536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5427 -DE/DX = 0.0 ! ! A8 A(1,2,9) 123.6255 -DE/DX = 0.0 ! ! A9 A(3,2,9) 125.8273 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.5161 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.5279 -DE/DX = 0.0 ! ! A12 A(4,3,8) 127.9559 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.1099 -DE/DX = 0.0 ! ! A14 A(3,4,7) 124.6479 -DE/DX = 0.0001 ! ! A15 A(5,4,7) 128.2405 -DE/DX = 0.0 ! ! A16 A(1,5,4) 109.583 -DE/DX = 0.0 ! ! A17 A(1,5,6) 122.4129 -DE/DX = 0.0 ! ! A18 A(4,5,6) 128.004 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5607 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 178.713 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 121.2486 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -59.4778 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -120.6803 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 58.5934 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.5029 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -179.5734 -DE/DX = 0.0 ! ! D9 D(10,1,5,4) -118.9789 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) 60.9448 -DE/DX = 0.0 ! ! D11 D(11,1,5,4) 119.7616 -DE/DX = 0.0 ! ! D12 D(11,1,5,6) -60.3147 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.4266 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -179.6946 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) -178.8274 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) 1.0514 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0862 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) 179.4685 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -179.9551 -DE/DX = 0.0 ! ! D20 D(8,3,4,7) -0.4004 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.2817 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 179.8001 -DE/DX = 0.0 ! ! D23 D(7,4,5,1) -179.8153 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 0.2665 -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 0.260655D+01 0.662519D+01 0.220993D+02 x 0.148279D+01 0.376888D+01 0.125716D+02 y -0.145625D+01 -0.370141D+01 -0.123466D+02 z 0.157315D+01 0.399854D+01 0.133377D+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 0.663485D+02 0.983184D+01 0.109394D+02 aniso 0.353130D+02 0.523285D+01 0.582233D+01 xx 0.769313D+02 0.114000D+02 0.126843D+02 yx -0.113681D+02 -0.168459D+01 -0.187435D+01 yy 0.529457D+02 0.784575D+01 0.872957D+01 zx 0.100172D+02 0.148439D+01 0.165161D+01 zy -0.602496D+01 -0.892807D+00 -0.993382D+00 zz 0.691685D+02 0.102497D+02 0.114043D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06130465 0.16823208 0.16265524 7 -1.25220962 1.83364613 2.00435469 6 0.38855364 2.57854862 3.68440784 6 2.83546582 1.52712197 3.15628397 6 2.59960729 0.09341292 1.06005155 1 4.04714396 -0.98206161 0.10344412 1 4.51028677 1.87505285 4.26511767 1 -0.14192236 3.82406680 5.21999367 1 -3.09939687 2.33765890 1.94045443 1 -0.99087317 -1.67235173 0.13764046 35 -0.35574123 1.53957275 -3.26760000 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.260655D+01 0.662519D+01 0.220993D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.260655D+01 0.662519D+01 0.220993D+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 0.663485D+02 0.983184D+01 0.109394D+02 aniso 0.353130D+02 0.523285D+01 0.582233D+01 xx 0.621418D+02 0.920846D+01 0.102458D+02 yx -0.368492D+01 -0.546048D+00 -0.607561D+00 yy 0.521191D+02 0.772326D+01 0.859329D+01 zx 0.805728D+01 0.119397D+01 0.132847D+01 zy 0.755914D+01 0.112015D+01 0.124633D+01 zz 0.847846D+02 0.125638D+02 0.139791D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H5Br1N1(1+)\BESSELMAN \03-Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C4H5NBr(+1) 2-position bromonium arenium pyrrole\ \1,1\C,0.0407153604,0.0171778392,0.120139987\N,0.2667849496,0.05753649 16,1.5592092457\C,1.5436944107,0.050382686,1.8220811501\C,2.3079672873 ,0.0150706018,0.6059594239\C,1.4269368564,-0.0009338488,-0.416395857\H 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The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 14 minutes 34.7 seconds. Elapsed time: 0 days 0 hours 14 minutes 37.4 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:53:31 2024.