Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556782/Gau-18448.inp" -scrdir="/scratch/webmo-13362/556782/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18449. 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 14-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; --------------------------------------------------------- C8H9ONBr(+1) meta brominated arenium acetanilide in water --------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 9 A9 4 D8 0 Br 8 B11 9 A10 4 D9 0 H 7 B12 8 A11 9 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51008 B2 1.4103 B3 1.38651 B4 1.42154 B5 1.40822 B6 1.37085 B7 1.47062 B8 1.46839 B9 1.08232 B10 1.09512 B11 2.03185 B12 1.08514 B13 1.08469 B14 1.08892 B15 1.01283 B16 1.21494 B17 1.09583 B18 1.09681 B19 1.09013 A1 114.07662 A2 126.42159 A3 118.4219 A4 124.11893 A5 119.66477 A6 119.65778 A7 118.39327 A8 118.87763 A9 112.65164 A10 104.58412 A11 118.29204 A12 121.08426 A13 117.6601 A14 116.77587 A15 121.1731 A16 111.60887 A17 110.46457 A18 108.47589 D1 -178.17638 D2 175.8684 D3 179.68361 D4 0.24235 D5 -0.5331 D6 0.33204 D7 -179.58386 D8 -135.34571 D9 113.84635 D10 179.94932 D11 179.16901 D12 179.72778 D13 -1.75378 D14 1.2516 D15 -51.83981 D16 68.4575 D17 -172.37598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 estimate D2E/DX2 ! ! R2 R(1,18) 1.0958 estimate D2E/DX2 ! ! R3 R(1,19) 1.0968 estimate D2E/DX2 ! ! R4 R(1,20) 1.0901 estimate D2E/DX2 ! ! R5 R(2,3) 1.4103 estimate D2E/DX2 ! ! R6 R(2,17) 1.2149 estimate D2E/DX2 ! ! R7 R(3,4) 1.3865 estimate D2E/DX2 ! ! R8 R(3,16) 1.0128 estimate D2E/DX2 ! ! R9 R(4,5) 1.4215 estimate D2E/DX2 ! ! R10 R(4,9) 1.3908 estimate D2E/DX2 ! ! R11 R(5,6) 1.4082 estimate D2E/DX2 ! ! R12 R(5,15) 1.0889 estimate D2E/DX2 ! ! R13 R(6,7) 1.3709 estimate D2E/DX2 ! ! R14 R(6,14) 1.0847 estimate D2E/DX2 ! ! R15 R(7,8) 1.4706 estimate D2E/DX2 ! ! R16 R(7,13) 1.0851 estimate D2E/DX2 ! ! R17 R(8,9) 1.4684 estimate D2E/DX2 ! ! R18 R(8,11) 1.0951 estimate D2E/DX2 ! ! R19 R(8,12) 2.0319 estimate D2E/DX2 ! ! R20 R(9,10) 1.0823 estimate D2E/DX2 ! ! A1 A(2,1,18) 111.6089 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.4646 estimate D2E/DX2 ! ! A3 A(2,1,20) 108.4759 estimate D2E/DX2 ! ! A4 A(18,1,19) 108.0998 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.3489 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.7996 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.0766 estimate D2E/DX2 ! ! A8 A(1,2,17) 124.7476 estimate D2E/DX2 ! ! A9 A(3,2,17) 121.1731 estimate D2E/DX2 ! ! A10 A(2,3,4) 126.4216 estimate D2E/DX2 ! ! A11 A(2,3,16) 116.7628 estimate D2E/DX2 ! ! A12 A(4,3,16) 116.7759 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.4219 estimate D2E/DX2 ! ! A14 A(3,4,9) 124.3317 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.2436 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.1189 estimate D2E/DX2 ! ! A17 A(4,5,15) 118.219 estimate D2E/DX2 ! ! A18 A(6,5,15) 117.6601 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6648 estimate D2E/DX2 ! ! A20 A(5,6,14) 119.2503 estimate D2E/DX2 ! ! A21 A(7,6,14) 121.0843 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.6578 estimate D2E/DX2 ! ! A23 A(6,7,13) 122.049 estimate D2E/DX2 ! ! A24 A(8,7,13) 118.292 estimate D2E/DX2 ! ! A25 A(7,8,9) 118.3933 estimate D2E/DX2 ! ! A26 A(7,8,11) 113.3421 estimate D2E/DX2 ! ! A27 A(7,8,12) 102.8228 estimate D2E/DX2 ! ! A28 A(9,8,11) 112.6516 estimate D2E/DX2 ! ! A29 A(9,8,12) 104.5841 estimate D2E/DX2 ! ! A30 A(11,8,12) 102.7264 estimate D2E/DX2 ! ! A31 A(4,9,8) 120.9187 estimate D2E/DX2 ! ! A32 A(4,9,10) 120.2032 estimate D2E/DX2 ! ! A33 A(8,9,10) 118.8776 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -51.8398 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 128.7558 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 68.4575 estimate D2E/DX2 ! ! D4 D(19,1,2,17) -110.9469 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -172.376 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 8.2197 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.1764 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -0.5539 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 1.2516 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 178.8741 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 175.8684 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -4.7644 estimate D2E/DX2 ! ! D13 D(16,3,4,5) -1.7538 estimate D2E/DX2 ! ! D14 D(16,3,4,9) 177.6134 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.6836 estimate D2E/DX2 ! ! D16 D(3,4,5,15) 0.2009 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.2714 estimate D2E/DX2 ! ! D18 D(9,4,5,15) -179.2114 estimate D2E/DX2 ! ! D19 D(3,4,9,8) -179.8408 estimate D2E/DX2 ! ! D20 D(3,4,9,10) -0.0748 estimate D2E/DX2 ! ! D21 D(5,4,9,8) -0.4668 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 179.2992 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.2424 estimate D2E/DX2 ! ! D24 D(4,5,6,14) -179.4652 estimate D2E/DX2 ! ! D25 D(15,5,6,7) 179.7278 estimate D2E/DX2 ! ! D26 D(15,5,6,14) 0.0202 estimate D2E/DX2 ! ! D27 D(5,6,7,8) -0.5331 estimate D2E/DX2 ! ! D28 D(5,6,7,13) 179.8645 estimate D2E/DX2 ! ! D29 D(14,6,7,8) 179.169 estimate D2E/DX2 ! ! D30 D(14,6,7,13) -0.4334 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.332 estimate D2E/DX2 ! ! D32 D(6,7,8,11) 135.5738 estimate D2E/DX2 ! ! D33 D(6,7,8,12) -114.2875 estimate D2E/DX2 ! ! D34 D(13,7,8,9) 179.9493 estimate D2E/DX2 ! ! D35 D(13,7,8,11) -44.809 estimate D2E/DX2 ! ! D36 D(13,7,8,12) 65.3298 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.1852 estimate D2E/DX2 ! ! D38 D(7,8,9,10) -179.5839 estimate D2E/DX2 ! ! D39 D(11,8,9,4) -135.3457 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 44.8853 estimate D2E/DX2 ! ! D41 D(12,8,9,4) 113.8464 estimate D2E/DX2 ! ! D42 D(12,8,9,10) -65.9227 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= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510078 3 7 0 1.287609 0.000000 2.085423 4 6 0 1.584271 -0.035504 3.439354 5 6 0 2.948167 -0.119298 3.831185 6 6 0 3.384678 -0.156185 5.169532 7 6 0 2.464367 -0.115314 6.184713 8 6 0 1.031974 -0.021523 5.865044 9 6 0 0.632930 0.018130 4.452470 10 1 0 -0.418770 0.093988 4.208347 11 1 0 0.409349 -0.697688 6.460376 12 35 0 0.526771 1.807755 6.590952 13 1 0 2.757471 -0.143664 7.229131 14 1 0 4.447493 -0.211837 5.379034 15 1 0 3.707150 -0.148962 3.050927 16 1 0 2.072921 -0.008743 1.445863 17 8 0 -0.998228 -0.010378 2.202548 18 1 0 0.629490 0.801083 -0.403561 19 1 0 0.377320 -0.955803 -0.383474 20 1 0 -1.024802 0.137175 -0.345468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510078 0.000000 3 N 2.450903 1.410305 0.000000 4 C 3.786863 2.496654 1.386505 0.000000 5 C 4.835690 3.754125 2.412337 1.421536 0.000000 6 C 6.180979 4.987188 3.732804 2.499910 1.408218 7 C 6.658610 5.285699 4.266408 2.884084 2.402743 8 C 5.955180 4.475618 3.788317 2.487810 2.796057 9 C 4.497268 3.009751 2.455982 1.390803 2.401084 10 H 4.230176 2.732189 2.725321 2.149487 3.394703 11 H 6.510821 5.015953 4.516451 3.308399 3.700376 12 Br 6.854641 5.418555 4.913923 3.801115 4.146444 13 H 7.738516 6.350737 5.351530 3.968692 3.403381 14 H 6.982770 5.898634 4.569203 3.462874 2.156938 15 H 4.803468 4.017383 2.609323 2.161103 1.088916 16 H 2.527369 2.073934 1.012832 2.052681 2.543234 17 O 2.418219 1.214941 2.288860 2.863498 4.270638 18 H 1.095835 2.167950 2.696275 4.047157 4.914920 19 H 1.096805 2.154407 2.799578 4.113112 5.007229 20 H 1.090131 2.124168 3.357871 4.600213 5.770155 6 7 8 9 10 6 C 0.000000 7 C 1.370852 0.000000 8 C 2.457048 1.470624 0.000000 9 C 2.848979 2.524408 1.468391 0.000000 10 H 3.930990 3.501758 2.205141 1.082324 0.000000 11 H 3.288174 2.153659 1.095118 2.143378 2.526691 12 Br 3.747683 2.759982 2.031854 2.790542 3.083480 13 H 2.153020 1.085137 2.202951 3.499957 4.389775 14 H 1.084695 2.142714 3.455169 3.932213 5.014435 15 H 2.143019 3.371389 3.884850 3.382761 4.292070 16 H 3.950717 4.756185 4.540142 3.333764 3.721612 17 O 5.294726 5.278088 4.187567 2.779144 2.090429 18 H 6.290215 6.900139 6.335147 4.918747 4.782105 19 H 6.365491 6.942858 6.351805 4.939660 4.777096 20 H 7.067164 7.408193 6.544156 5.077644 4.594168 11 12 13 14 15 11 H 0.000000 12 Br 2.511589 0.000000 13 H 2.532115 3.031721 0.000000 14 H 4.208558 4.573790 2.506727 0.000000 15 H 4.775033 5.145418 4.284777 2.443797 0.000000 16 H 5.327989 5.671171 5.825205 4.598878 2.294907 17 O 4.536824 4.988919 6.276112 6.307656 4.783256 18 H 7.029112 7.067330 7.979903 7.002968 4.723142 19 H 6.848791 7.503479 8.017260 7.094102 4.851172 20 H 7.005234 7.301516 8.471070 7.927027 5.831702 16 17 18 19 20 16 H 0.000000 17 O 3.162994 0.000000 18 H 2.481871 3.178009 0.000000 19 H 2.668044 3.077901 1.775005 0.000000 20 H 3.581347 2.552424 1.783488 1.778199 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.504802 -0.563238 -0.368764 2 6 0 3.055390 -0.598934 0.053452 3 7 0 2.329966 0.563385 -0.280814 4 6 0 0.999268 0.816748 0.014901 5 6 0 0.460359 2.087153 -0.326293 6 6 0 -0.873852 2.469166 -0.087495 7 6 0 -1.734525 1.588065 0.514285 8 6 0 -1.258127 0.249333 0.893199 9 6 0 0.141607 -0.097833 0.616807 10 1 0 0.498704 -1.083387 0.886231 11 1 0 -1.579285 -0.058364 1.893930 12 35 0 -2.337389 -0.973166 -0.318873 13 1 0 -2.769428 1.842586 0.718534 14 1 0 -1.204189 3.457471 -0.388649 15 1 0 1.114487 2.810809 -0.810211 16 1 0 2.840355 1.299251 -0.753923 17 8 0 2.527564 -1.522722 0.640050 18 1 0 4.610208 -0.304609 -1.428412 19 1 0 5.057490 0.179138 0.219790 20 1 0 4.940455 -1.546769 -0.191963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4046452 0.4293989 0.3488309 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 833.7610597412 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.504802 -0.563238 -0.368764 2 C 2 1.9255 1.100 3.055390 -0.598934 0.053452 3 N 3 1.8300 1.100 2.329966 0.563385 -0.280814 4 C 4 1.9255 1.100 0.999268 0.816748 0.014901 5 C 5 1.9255 1.100 0.460359 2.087153 -0.326293 6 C 6 1.9255 1.100 -0.873852 2.469166 -0.087495 7 C 7 1.9255 1.100 -1.734525 1.588065 0.514285 8 C 8 1.9255 1.100 -1.258127 0.249333 0.893199 9 C 9 1.9255 1.100 0.141607 -0.097833 0.616807 10 H 10 1.4430 1.100 0.498704 -1.083387 0.886231 11 H 11 1.4430 1.100 -1.579285 -0.058364 1.893930 12 Br 12 2.0945 1.100 -2.337389 -0.973166 -0.318873 13 H 13 1.4430 1.100 -2.769428 1.842586 0.718534 14 H 14 1.4430 1.100 -1.204189 3.457471 -0.388649 15 H 15 1.4430 1.100 1.114487 2.810809 -0.810211 16 H 16 1.4430 1.100 2.840355 1.299251 -0.753923 17 O 17 1.7500 1.100 2.527564 -1.522722 0.640050 18 H 18 1.4430 1.100 4.610208 -0.304609 -1.428412 19 H 19 1.4430 1.100 5.057490 0.179138 0.219790 20 H 20 1.4430 1.100 4.940455 -1.546769 -0.191963 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Inv3: Mode=1 IEnd= 9430587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1767 1569. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1761 1662. Error on total polarization charges = 0.00729 SCF Done: E(RB3LYP) = -3011.74703632 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95207 -61.91358 -56.43517 -56.43015 -56.43010 Alpha occ. eigenvalues -- -19.15537 -14.40644 -10.32743 -10.30370 -10.30115 Alpha occ. eigenvalues -- -10.29378 -10.28289 -10.27173 -10.25591 -10.20258 Alpha occ. eigenvalues -- -8.62419 -6.58021 -6.56402 -6.56391 -2.69525 Alpha occ. eigenvalues -- -2.69086 -2.69076 -2.67788 -2.67788 -1.07612 Alpha occ. eigenvalues -- -0.98081 -0.92106 -0.84509 -0.81687 -0.76940 Alpha occ. eigenvalues -- -0.75468 -0.68351 -0.67361 -0.61293 -0.58631 Alpha occ. eigenvalues -- -0.55468 -0.52450 -0.50789 -0.49934 -0.48088 Alpha occ. eigenvalues -- -0.47552 -0.45771 -0.44449 -0.42846 -0.41767 Alpha occ. eigenvalues -- -0.41152 -0.40609 -0.37817 -0.35062 -0.32066 Alpha occ. eigenvalues -- -0.31580 -0.28692 -0.27049 Alpha virt. eigenvalues -- -0.18034 -0.05760 -0.04732 0.00269 0.05815 Alpha virt. eigenvalues -- 0.06838 0.08759 0.11560 0.12231 0.13048 Alpha virt. eigenvalues -- 0.14195 0.15129 0.15836 0.17356 0.17573 Alpha virt. eigenvalues -- 0.19011 0.20900 0.25060 0.25588 0.26658 Alpha virt. eigenvalues -- 0.29451 0.30975 0.33450 0.37655 0.39683 Alpha virt. eigenvalues -- 0.41508 0.43255 0.43750 0.44813 0.45471 Alpha virt. eigenvalues -- 0.46893 0.48144 0.49260 0.49927 0.50684 Alpha virt. eigenvalues -- 0.51330 0.53543 0.54089 0.54984 0.55427 Alpha virt. eigenvalues -- 0.55950 0.56723 0.57805 0.59506 0.61106 Alpha virt. eigenvalues -- 0.63613 0.65496 0.70319 0.71129 0.72295 Alpha virt. eigenvalues -- 0.74241 0.77963 0.78393 0.79418 0.80888 Alpha virt. eigenvalues -- 0.82035 0.83007 0.84465 0.85745 0.86861 Alpha virt. eigenvalues -- 0.88300 0.89025 0.91064 0.92896 0.94254 Alpha virt. eigenvalues -- 0.97325 0.98905 1.00774 1.04211 1.04747 Alpha virt. eigenvalues -- 1.07650 1.09998 1.18722 1.20043 1.21595 Alpha virt. eigenvalues -- 1.26879 1.27412 1.30891 1.34204 1.36426 Alpha virt. eigenvalues -- 1.38869 1.40913 1.41733 1.43404 1.45666 Alpha virt. eigenvalues -- 1.51371 1.52589 1.56908 1.61909 1.66111 Alpha virt. eigenvalues -- 1.68998 1.73111 1.76702 1.78360 1.80084 Alpha virt. eigenvalues -- 1.80895 1.83156 1.84773 1.86881 1.88778 Alpha virt. eigenvalues -- 1.91462 1.93116 1.94748 2.01502 2.02300 Alpha virt. eigenvalues -- 2.06529 2.07560 2.08891 2.12563 2.16460 Alpha virt. eigenvalues -- 2.17951 2.21059 2.23277 2.29083 2.31935 Alpha virt. eigenvalues -- 2.33675 2.37616 2.41479 2.45821 2.47720 Alpha virt. eigenvalues -- 2.53731 2.56923 2.58844 2.62369 2.64234 Alpha virt. eigenvalues -- 2.66790 2.70120 2.74291 2.87869 2.93173 Alpha virt. eigenvalues -- 2.95662 3.21715 3.28712 4.00144 4.01491 Alpha virt. eigenvalues -- 4.06532 4.09995 4.14003 4.17682 4.29013 Alpha virt. eigenvalues -- 4.33240 4.46884 4.65970 8.58768 73.10941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284788 0.366822 -0.112864 0.004819 -0.000336 0.000001 2 C 0.366822 4.293836 0.234563 -0.022923 0.003890 -0.000060 3 N -0.112864 0.234563 7.233427 0.283904 -0.053228 0.005193 4 C 0.004819 -0.022923 0.283904 4.454628 0.444782 -0.020914 5 C -0.000336 0.003890 -0.053228 0.444782 5.003433 0.485435 6 C 0.000001 -0.000060 0.005193 -0.020914 0.485435 4.797508 7 C -0.000000 -0.000007 -0.000180 -0.024963 -0.018306 0.558167 8 C 0.000008 0.000426 0.004772 -0.010963 -0.043644 -0.024381 9 C 0.000516 -0.003405 -0.074437 0.559476 -0.042434 -0.027014 10 H 0.000497 -0.000069 -0.010813 -0.019964 0.005235 -0.000067 11 H -0.000000 0.000000 -0.000064 0.000689 0.000207 0.001998 12 Br 0.000000 0.000023 -0.000144 0.000007 -0.001921 0.001069 13 H 0.000000 0.000000 0.000002 0.000218 0.004170 -0.026405 14 H -0.000000 0.000000 -0.000051 0.003517 -0.033892 0.372678 15 H -0.000005 0.000093 -0.006613 -0.037402 0.353264 -0.030669 16 H 0.001772 -0.014218 0.301619 -0.026604 -0.003311 0.000052 17 O -0.068712 0.592707 -0.094367 -0.006306 0.000369 -0.000001 18 H 0.356769 -0.022224 0.002267 0.000041 0.000002 -0.000000 19 H 0.358040 -0.020399 0.000723 -0.000143 0.000009 -0.000000 20 H 0.359989 -0.022534 0.004718 -0.000096 0.000003 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000008 0.000516 0.000497 -0.000000 0.000000 2 C -0.000007 0.000426 -0.003405 -0.000069 0.000000 0.000023 3 N -0.000180 0.004772 -0.074437 -0.010813 -0.000064 -0.000144 4 C -0.024963 -0.010963 0.559476 -0.019964 0.000689 0.000007 5 C -0.018306 -0.043644 -0.042434 0.005235 0.000207 -0.001921 6 C 0.558167 -0.024381 -0.027014 -0.000067 0.001998 0.001069 7 C 4.934977 0.339735 -0.045989 0.003178 -0.028611 -0.032388 8 C 0.339735 5.199876 0.308714 -0.035281 0.355849 0.220462 9 C -0.045989 0.308714 5.122731 0.334640 -0.028505 -0.041150 10 H 0.003178 -0.035281 0.334640 0.432665 -0.002390 0.000294 11 H -0.028611 0.355849 -0.028505 -0.002390 0.432286 -0.028265 12 Br -0.032388 0.220462 -0.041150 0.000294 -0.028265 34.864176 13 H 0.365468 -0.039549 0.003270 -0.000056 -0.002260 -0.000527 14 H -0.037340 0.004583 -0.000099 0.000005 -0.000109 -0.000204 15 H 0.004530 0.000110 0.005464 -0.000093 0.000009 -0.000005 16 H 0.000009 -0.000066 0.004726 -0.000107 0.000002 0.000004 17 O -0.000010 0.001140 -0.008682 0.031790 0.000000 -0.000031 18 H 0.000000 -0.000000 -0.000026 -0.000018 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000014 -0.000011 -0.000000 0.000000 20 H 0.000000 -0.000000 -0.000005 0.000004 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000005 0.001772 -0.068712 0.356769 2 C 0.000000 0.000000 0.000093 -0.014218 0.592707 -0.022224 3 N 0.000002 -0.000051 -0.006613 0.301619 -0.094367 0.002267 4 C 0.000218 0.003517 -0.037402 -0.026604 -0.006306 0.000041 5 C 0.004170 -0.033892 0.353264 -0.003311 0.000369 0.000002 6 C -0.026405 0.372678 -0.030669 0.000052 -0.000001 -0.000000 7 C 0.365468 -0.037340 0.004530 0.000009 -0.000010 0.000000 8 C -0.039549 0.004583 0.000110 -0.000066 0.001140 -0.000000 9 C 0.003270 -0.000099 0.005464 0.004726 -0.008682 -0.000026 10 H -0.000056 0.000005 -0.000093 -0.000107 0.031790 -0.000018 11 H -0.002260 -0.000109 0.000009 0.000002 0.000000 0.000000 12 Br -0.000527 -0.000204 -0.000005 0.000004 -0.000031 -0.000000 13 H 0.451083 -0.003941 -0.000105 -0.000000 0.000000 -0.000000 14 H -0.003941 0.472608 -0.004771 -0.000011 -0.000000 0.000000 15 H -0.000105 -0.004771 0.463401 0.005177 0.000004 -0.000004 16 H -0.000000 -0.000011 0.005177 0.341037 0.002903 0.000762 17 O 0.000000 -0.000000 0.000004 0.002903 8.040491 0.001443 18 H -0.000000 0.000000 -0.000004 0.000762 0.001443 0.500876 19 H -0.000000 0.000000 -0.000002 0.000370 0.000717 -0.023098 20 H -0.000000 0.000000 0.000000 -0.000134 0.003068 -0.020004 19 20 1 C 0.358040 0.359989 2 C -0.020399 -0.022534 3 N 0.000723 0.004718 4 C -0.000143 -0.000096 5 C 0.000009 0.000003 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C -0.000000 -0.000000 9 C -0.000014 -0.000005 10 H -0.000011 0.000004 11 H -0.000000 0.000000 12 Br 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000000 0.000000 15 H -0.000002 0.000000 16 H 0.000370 -0.000134 17 O 0.000717 0.003068 18 H -0.023098 -0.020004 19 H 0.492702 -0.019184 20 H -0.019184 0.495764 Mulliken charges: 1 1 C -0.552105 2 C 0.613479 3 N -0.718427 4 C 0.418198 5 C -0.103725 6 C -0.092591 7 C -0.018268 8 C -0.281791 9 C -0.067779 10 H 0.260563 11 H 0.299165 12 Br 0.018600 13 H 0.248632 14 H 0.227027 15 H 0.247615 16 H 0.386018 17 O -0.496526 18 H 0.203213 19 H 0.210290 20 H 0.198411 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059809 2 C 0.613479 3 N -0.332410 4 C 0.418198 5 C 0.143891 6 C 0.134436 7 C 0.230364 8 C 0.017374 9 C 0.192784 12 Br 0.018600 17 O -0.496526 Electronic spatial extent (au): = 2929.2348 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5348 Y= 8.7228 Z= -0.2459 Tot= 8.8602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5426 YY= -57.8737 ZZ= -69.6180 XY= 4.3099 XZ= -10.2934 YZ= -0.8699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.1355 YY= -1.1956 ZZ= -12.9399 XY= 4.3099 XZ= -10.2934 YZ= -0.8699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.2619 YYY= 23.5588 ZZZ= -4.3000 XYY= -32.5495 XXY= 17.2269 XXZ= -18.2446 XZZ= -23.5984 YZZ= -8.9620 YYZ= -17.2074 XYZ= -5.1536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.8395 YYYY= -646.1278 ZZZZ= -165.6262 XXXY= 69.3558 XXXZ= -43.0969 YYYX= 65.5354 YYYZ= -17.8148 ZZZX= 4.7403 ZZZY= 3.1258 XXYY= -489.9392 XXZZ= -417.1941 YYZZ= -157.3704 XXYZ= 22.5020 YYXZ= -8.3041 ZZXY= 31.2208 N-N= 8.337610597412D+02 E-N=-8.805336447229D+03 KE= 2.991735563150D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000879392 0.000040458 -0.001045103 2 6 0.019457197 -0.000069275 0.002317311 3 7 -0.009042866 0.000181605 -0.006513603 4 6 -0.004320619 -0.000228635 0.006203886 5 6 0.002389178 -0.000107648 -0.001201771 6 6 -0.001103000 -0.000402453 0.000854529 7 6 0.002082935 0.000118472 -0.000814172 8 6 -0.000724340 0.000556407 -0.000051240 9 6 0.002305323 0.000032261 -0.004369655 10 1 0.001622171 -0.000240862 0.001472243 11 1 0.000710348 0.000012997 -0.000308141 12 35 -0.000630546 0.000218676 0.000676074 13 1 -0.000278750 -0.000050533 -0.000707344 14 1 -0.000786729 -0.000128099 -0.000352749 15 1 -0.000706536 0.000089408 0.000557319 16 1 0.000192612 -0.000003018 0.000342725 17 8 -0.010460629 0.000096634 0.001755792 18 1 0.000057321 -0.000778147 0.000739607 19 1 0.000398283 0.000560011 0.000644622 20 1 -0.000281960 0.000101739 -0.000200329 ------------------------------------------------------------------- Cartesian Forces: Max 0.019457197 RMS 0.003488465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009594296 RMS 0.002048829 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00633 0.00984 0.01253 0.01555 0.01567 Eigenvalues --- 0.01702 0.01716 0.01868 0.01870 0.01892 Eigenvalues --- 0.02008 0.02049 0.02251 0.04633 0.07170 Eigenvalues --- 0.07466 0.07670 0.12513 0.13073 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17089 0.22000 0.22002 Eigenvalues --- 0.22368 0.23473 0.24998 0.24999 0.25000 Eigenvalues --- 0.31343 0.34038 0.34147 0.34228 0.34326 Eigenvalues --- 0.34798 0.34938 0.35284 0.35381 0.35433 Eigenvalues --- 0.35715 0.41086 0.42948 0.43955 0.45502 Eigenvalues --- 0.45768 0.47932 0.49848 0.97660 RFO step: Lambda=-1.23892901D-03 EMin= 6.32634311D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04613971 RMS(Int)= 0.00063852 Iteration 2 RMS(Cart)= 0.00109494 RMS(Int)= 0.00001674 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85363 -0.00014 0.00000 -0.00044 -0.00044 2.85320 R2 2.07083 -0.00081 0.00000 -0.00237 -0.00237 2.06846 R3 2.07266 -0.00057 0.00000 -0.00167 -0.00167 2.07099 R4 2.06005 0.00034 0.00000 0.00097 0.00097 2.06102 R5 2.66509 -0.00929 0.00000 -0.02108 -0.02108 2.64401 R6 2.29591 0.00959 0.00000 0.00981 0.00981 2.30572 R7 2.62012 0.00204 0.00000 0.00424 0.00424 2.62435 R8 1.91397 -0.00007 0.00000 -0.00015 -0.00015 1.91383 R9 2.68631 0.00068 0.00000 0.00159 0.00159 2.68791 R10 2.62824 -0.00429 0.00000 -0.00913 -0.00913 2.61911 R11 2.66115 -0.00122 0.00000 -0.00271 -0.00271 2.65843 R12 2.05775 -0.00089 0.00000 -0.00255 -0.00255 2.05520 R13 2.59054 -0.00216 0.00000 -0.00418 -0.00418 2.58635 R14 2.04978 -0.00083 0.00000 -0.00234 -0.00234 2.04743 R15 2.77908 0.00042 0.00000 0.00119 0.00119 2.78027 R16 2.05061 -0.00075 0.00000 -0.00213 -0.00213 2.04849 R17 2.77486 0.00033 0.00000 0.00087 0.00087 2.77573 R18 2.06947 -0.00058 0.00000 -0.00170 -0.00170 2.06777 R19 3.83965 0.00060 0.00000 0.00456 0.00456 3.84420 R20 2.04530 -0.00192 0.00000 -0.00537 -0.00537 2.03992 A1 1.94794 -0.00074 0.00000 -0.00567 -0.00569 1.94225 A2 1.92797 -0.00073 0.00000 -0.00552 -0.00554 1.92243 A3 1.89326 0.00060 0.00000 0.00581 0.00582 1.89908 A4 1.88670 0.00011 0.00000 -0.00315 -0.00320 1.88350 A5 1.90850 0.00036 0.00000 0.00408 0.00408 1.91258 A6 1.89891 0.00042 0.00000 0.00477 0.00477 1.90368 A7 1.99101 -0.00337 0.00000 -0.01343 -0.01343 1.97758 A8 2.17726 -0.00350 0.00000 -0.01395 -0.01395 2.16331 A9 2.11487 0.00688 0.00000 0.02737 0.02737 2.14223 A10 2.20647 0.00626 0.00000 0.02822 0.02822 2.23469 A11 2.03790 -0.00275 0.00000 -0.01189 -0.01189 2.02600 A12 2.03812 -0.00350 0.00000 -0.01656 -0.01656 2.02156 A13 2.06685 -0.00501 0.00000 -0.01979 -0.01980 2.04706 A14 2.17000 0.00446 0.00000 0.01788 0.01788 2.18788 A15 2.04629 0.00055 0.00000 0.00193 0.00193 2.04822 A16 2.16628 -0.00005 0.00000 -0.00026 -0.00026 2.16602 A17 2.06331 -0.00010 0.00000 -0.00063 -0.00063 2.06268 A18 2.05356 0.00015 0.00000 0.00090 0.00090 2.05446 A19 2.08854 -0.00012 0.00000 -0.00038 -0.00038 2.08817 A20 2.08131 -0.00014 0.00000 -0.00103 -0.00103 2.08028 A21 2.11332 0.00026 0.00000 0.00142 0.00142 2.11474 A22 2.08842 -0.00007 0.00000 -0.00018 -0.00022 2.08821 A23 2.13016 0.00011 0.00000 0.00062 0.00058 2.13074 A24 2.06459 -0.00004 0.00000 -0.00034 -0.00038 2.06420 A25 2.06635 -0.00012 0.00000 0.00018 0.00016 2.06652 A26 1.97819 -0.00039 0.00000 -0.00602 -0.00602 1.97217 A27 1.79460 0.00047 0.00000 0.00657 0.00654 1.80114 A28 1.96614 0.00013 0.00000 -0.00198 -0.00200 1.96414 A29 1.82534 0.00039 0.00000 0.00626 0.00624 1.83158 A30 1.79291 -0.00039 0.00000 -0.00290 -0.00288 1.79003 A31 2.11043 -0.00020 0.00000 -0.00125 -0.00127 2.10916 A32 2.09794 0.00119 0.00000 0.00741 0.00738 2.10533 A33 2.07481 -0.00099 0.00000 -0.00612 -0.00615 2.06866 D1 -0.90478 0.00042 0.00000 0.00547 0.00545 -0.89932 D2 2.24721 0.00041 0.00000 0.00706 0.00703 2.25424 D3 1.19481 -0.00042 0.00000 -0.00601 -0.00598 1.18883 D4 -1.93639 -0.00043 0.00000 -0.00442 -0.00441 -1.94080 D5 -3.00853 0.00003 0.00000 0.00011 0.00012 -3.00841 D6 0.14346 0.00003 0.00000 0.00170 0.00169 0.14515 D7 -3.10976 0.00029 0.00000 0.01649 0.01651 -3.09325 D8 -0.00967 0.00017 0.00000 0.00943 0.00944 -0.00023 D9 0.02184 0.00023 0.00000 0.01470 0.01469 0.03653 D10 3.12194 0.00011 0.00000 0.00764 0.00762 3.12956 D11 3.06948 -0.00006 0.00000 -0.00258 -0.00258 3.06690 D12 -0.08315 0.00003 0.00000 -0.00042 -0.00041 -0.08356 D13 -0.03061 0.00004 0.00000 0.00438 0.00438 -0.02623 D14 3.09994 0.00014 0.00000 0.00655 0.00655 3.10649 D15 3.13607 0.00017 0.00000 0.00170 0.00169 3.13776 D16 0.00351 0.00006 0.00000 0.00090 0.00089 0.00440 D17 0.00474 0.00005 0.00000 -0.00043 -0.00042 0.00432 D18 -3.12783 -0.00006 0.00000 -0.00122 -0.00122 -3.12905 D19 -3.13881 0.00003 0.00000 -0.00614 -0.00618 3.13819 D20 -0.00131 0.00023 0.00000 0.00773 0.00776 0.00645 D21 -0.00815 0.00009 0.00000 -0.00413 -0.00413 -0.01228 D22 3.12936 0.00030 0.00000 0.00974 0.00980 3.13917 D23 0.00423 -0.00012 0.00000 -0.00251 -0.00252 0.00171 D24 -3.13226 -0.00020 0.00000 -0.00400 -0.00401 -3.13626 D25 3.13684 -0.00001 0.00000 -0.00173 -0.00174 3.13511 D26 0.00035 -0.00009 0.00000 -0.00322 -0.00322 -0.00287 D27 -0.00930 0.00006 0.00000 0.00977 0.00976 0.00046 D28 3.13923 -0.00019 0.00000 -0.00690 -0.00691 3.13232 D29 3.12709 0.00014 0.00000 0.01127 0.01127 3.13836 D30 -0.00756 -0.00012 0.00000 -0.00540 -0.00540 -0.01297 D31 0.00580 0.00008 0.00000 -0.01398 -0.01397 -0.00818 D32 2.36621 -0.00032 0.00000 -0.02421 -0.02419 2.34202 D33 -1.99469 -0.00068 0.00000 -0.02642 -0.02643 -2.02112 D34 3.14071 0.00032 0.00000 0.00207 0.00207 -3.14041 D35 -0.78206 -0.00008 0.00000 -0.00816 -0.00815 -0.79021 D36 1.14022 -0.00044 0.00000 -0.01037 -0.01038 1.12984 D37 0.00323 -0.00015 0.00000 0.01119 0.01118 0.01441 D38 -3.13433 -0.00036 0.00000 -0.00253 -0.00250 -3.13683 D39 -2.36223 0.00047 0.00000 0.02306 0.02304 -2.33919 D40 0.78340 0.00026 0.00000 0.00934 0.00936 0.79276 D41 1.98699 0.00065 0.00000 0.02390 0.02389 2.01089 D42 -1.15057 0.00044 0.00000 0.01018 0.01021 -1.14035 Item Value Threshold Converged? Maximum Force 0.009594 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.126479 0.001800 NO RMS Displacement 0.046219 0.001200 NO Predicted change in Energy=-6.248099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039253 -0.011405 -0.012031 2 6 0 -0.019646 0.012460 1.496477 3 7 0 1.242700 0.009702 2.099883 4 6 0 1.543208 -0.025097 3.455280 5 6 0 2.915997 -0.114165 3.816776 6 6 0 3.381216 -0.154321 5.143802 7 6 0 2.484828 -0.108704 6.177039 8 6 0 1.045059 -0.018788 5.887950 9 6 0 0.616035 0.029847 4.483993 10 1 0 -0.439609 0.100336 4.269690 11 1 0 0.444872 -0.711064 6.486152 12 35 0 0.529135 1.792420 6.657097 13 1 0 2.798986 -0.145596 7.213874 14 1 0 4.446942 -0.217622 5.328458 15 1 0 3.655863 -0.146057 3.020296 16 1 0 2.036617 -0.007808 1.471345 17 8 0 -1.057604 0.020181 2.137810 18 1 0 0.696419 0.775008 -0.396468 19 1 0 0.428043 -0.975364 -0.359405 20 1 0 -0.968154 0.129268 -0.405544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509846 0.000000 3 N 2.430826 1.399152 0.000000 4 C 3.779460 2.506160 1.388747 0.000000 5 C 4.790196 3.744039 2.400622 1.422379 0.000000 6 C 6.145873 4.989655 3.723653 2.499215 1.406783 7 C 6.655441 5.309871 4.263813 2.881251 2.399329 8 C 5.985105 4.518806 3.793326 2.483158 2.792717 9 C 4.533057 3.054447 2.465176 1.385972 2.399113 10 H 4.309864 2.806208 2.747079 2.147222 3.392822 11 H 6.548315 5.063212 4.516125 3.295918 3.686233 12 Br 6.926113 5.486476 4.945246 3.818814 4.171283 13 H 7.736139 6.376386 5.347808 3.964660 3.399258 14 H 6.927559 5.889603 4.554397 3.460857 2.153991 15 H 4.721547 3.982025 2.587426 2.160359 1.087565 16 H 2.487947 2.056517 1.012754 2.044444 2.507124 17 O 2.413692 1.220133 2.300641 2.915820 4.315841 18 H 1.094580 2.162746 2.667562 4.024076 4.844438 19 H 1.095921 2.149539 2.771664 4.086371 4.936808 20 H 1.090646 2.128613 3.343552 4.608333 5.742288 6 7 8 9 10 6 C 0.000000 7 C 1.368640 0.000000 8 C 2.455557 1.471255 0.000000 9 C 2.848770 2.525468 1.468851 0.000000 10 H 3.927802 3.497715 2.199363 1.079482 0.000000 11 H 3.276276 2.149373 1.094219 2.141702 2.520591 12 Br 3.770176 2.769379 2.034266 2.799392 3.082422 13 H 2.150412 1.084013 2.202366 3.499758 4.383743 14 H 1.083455 2.140525 3.453314 3.930675 5.010037 15 H 2.141208 3.367157 3.880198 3.378447 4.288891 16 H 3.913611 4.728069 4.526556 3.330993 3.738199 17 O 5.363727 5.374087 4.299566 2.881968 2.221094 18 H 6.226265 6.869523 6.343940 4.937674 4.849616 19 H 6.299256 6.906994 6.350212 4.950181 4.830991 20 H 7.056393 7.437077 6.609313 5.140731 4.705105 11 12 13 14 15 11 H 0.000000 12 Br 2.510728 0.000000 13 H 2.528079 3.036137 0.000000 14 H 4.195271 4.599430 2.505143 0.000000 15 H 4.758345 5.173049 4.280226 2.441012 0.000000 16 H 5.308155 5.692569 5.794552 4.553132 2.245066 17 O 4.658351 5.107106 6.377084 6.366853 4.798249 18 H 7.045718 7.128527 7.948938 6.915672 4.613128 19 H 6.850678 7.543351 7.979000 7.005534 4.746467 20 H 7.085074 7.408701 8.504259 7.894452 5.761399 16 17 18 19 20 16 H 0.000000 17 O 3.165306 0.000000 18 H 2.428509 3.173157 0.000000 19 H 2.622083 3.071537 1.771215 0.000000 20 H 3.545441 2.547263 1.785459 1.780929 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.531106 -0.511730 -0.371013 2 6 0 3.083558 -0.614373 0.045766 3 7 0 2.336366 0.527640 -0.262674 4 6 0 1.002345 0.781717 0.027930 5 6 0 0.493856 2.065707 -0.312615 6 6 0 -0.833525 2.473571 -0.087349 7 6 0 -1.718170 1.607250 0.495804 8 6 0 -1.270550 0.259676 0.880864 9 6 0 0.123883 -0.116420 0.613227 10 1 0 0.453223 -1.106231 0.890877 11 1 0 -1.597546 -0.028912 1.884410 12 35 0 -2.380422 -0.957227 -0.313109 13 1 0 -2.747378 1.882936 0.695330 14 1 0 -1.137461 3.470513 -0.383330 15 1 0 1.168492 2.776990 -0.783509 16 1 0 2.838935 1.278336 -0.720439 17 8 0 2.603551 -1.585079 0.607948 18 1 0 4.622262 -0.214127 -1.420407 19 1 0 5.047040 0.238956 0.238352 20 1 0 5.009209 -1.480761 -0.223004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4159299 0.4203638 0.3426580 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.7643668709 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.531106 -0.511730 -0.371013 2 C 2 1.9255 1.100 3.083558 -0.614373 0.045766 3 N 3 1.8300 1.100 2.336366 0.527640 -0.262674 4 C 4 1.9255 1.100 1.002345 0.781717 0.027930 5 C 5 1.9255 1.100 0.493856 2.065707 -0.312615 6 C 6 1.9255 1.100 -0.833525 2.473571 -0.087349 7 C 7 1.9255 1.100 -1.718170 1.607250 0.495804 8 C 8 1.9255 1.100 -1.270550 0.259676 0.880864 9 C 9 1.9255 1.100 0.123883 -0.116420 0.613227 10 H 10 1.4430 1.100 0.453223 -1.106231 0.890877 11 H 11 1.4430 1.100 -1.597546 -0.028912 1.884410 12 Br 12 2.0945 1.100 -2.380422 -0.957227 -0.313109 13 H 13 1.4430 1.100 -2.747378 1.882936 0.695330 14 H 14 1.4430 1.100 -1.137461 3.470513 -0.383330 15 H 15 1.4430 1.100 1.168492 2.776990 -0.783509 16 H 16 1.4430 1.100 2.838935 1.278336 -0.720439 17 O 17 1.7500 1.100 2.603551 -1.585079 0.607948 18 H 18 1.4430 1.100 4.622262 -0.214127 -1.420407 19 H 19 1.4430 1.100 5.047040 0.238956 0.238352 20 H 20 1.4430 1.100 5.009209 -1.480761 -0.223004 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.69D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.002511 -0.000748 0.002468 Ang= -0.41 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Inv3: Mode=1 IEnd= 9419952. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1207 96. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-13 for 1375 1341. Error on total polarization charges = 0.00730 SCF Done: E(RB3LYP) = -3011.74742250 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000833584 0.000064504 -0.001329393 2 6 0.006220880 -0.000135931 0.001299614 3 7 -0.004579792 0.000096215 -0.001800619 4 6 -0.001601971 -0.000113949 0.002721961 5 6 0.001506091 0.000122995 0.000230562 6 6 0.000313833 -0.000225516 -0.000536078 7 6 -0.000535873 -0.000672388 -0.000101812 8 6 -0.000464663 0.001995037 0.000128423 9 6 0.001488910 -0.000724209 -0.003942323 10 1 -0.001219550 0.000209527 -0.000338743 11 1 0.000099221 -0.000428108 0.000061009 12 35 -0.000151547 -0.000562044 0.000183509 13 1 -0.000116114 0.000334595 0.000103803 14 1 0.000068257 -0.000022310 -0.000031414 15 1 0.000009687 -0.000011597 0.000142653 16 1 -0.000130831 -0.000080226 -0.000096908 17 8 -0.000626701 0.000130792 0.003622054 18 1 0.000159594 0.000077243 -0.000257910 19 1 0.000129219 -0.000069211 -0.000082539 20 1 0.000264932 0.000014583 0.000024153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220880 RMS 0.001409751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006349313 RMS 0.001479196 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.86D-04 DEPred=-6.25D-04 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 5.0454D-01 2.7906D-01 Trust test= 6.18D-01 RLast= 9.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.00996 0.01213 0.01547 0.01569 Eigenvalues --- 0.01702 0.01717 0.01864 0.01870 0.01892 Eigenvalues --- 0.02010 0.02049 0.02250 0.04563 0.07164 Eigenvalues --- 0.07429 0.07522 0.12437 0.13080 0.15841 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.17151 0.22000 0.22214 Eigenvalues --- 0.22901 0.23085 0.24822 0.25000 0.30786 Eigenvalues --- 0.33583 0.34048 0.34139 0.34214 0.34408 Eigenvalues --- 0.34784 0.34972 0.35289 0.35407 0.35444 Eigenvalues --- 0.35719 0.41084 0.42812 0.44935 0.45502 Eigenvalues --- 0.46311 0.49271 0.54386 0.94120 RFO step: Lambda=-3.32654590D-04 EMin= 6.32614155D-03 Quartic linear search produced a step of -0.26962. Iteration 1 RMS(Cart)= 0.02049724 RMS(Int)= 0.00012253 Iteration 2 RMS(Cart)= 0.00019039 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85320 0.00162 0.00012 0.00352 0.00364 2.85684 R2 2.06846 0.00023 0.00064 -0.00077 -0.00014 2.06832 R3 2.07099 0.00013 0.00045 -0.00062 -0.00017 2.07082 R4 2.06102 -0.00024 -0.00026 0.00001 -0.00025 2.06077 R5 2.64401 -0.00617 0.00568 -0.02160 -0.01592 2.62810 R6 2.30572 0.00244 -0.00265 0.00715 0.00451 2.31022 R7 2.62435 -0.00148 -0.00114 0.00003 -0.00111 2.62324 R8 1.91383 -0.00004 0.00004 -0.00015 -0.00011 1.91372 R9 2.68791 0.00097 -0.00043 0.00254 0.00211 2.69002 R10 2.61911 -0.00327 0.00246 -0.01013 -0.00767 2.61144 R11 2.65843 -0.00034 0.00073 -0.00187 -0.00114 2.65730 R12 2.05520 -0.00009 0.00069 -0.00157 -0.00088 2.05432 R13 2.58635 0.00095 0.00113 -0.00076 0.00036 2.58672 R14 2.04743 0.00007 0.00063 -0.00112 -0.00049 2.04694 R15 2.78027 0.00026 -0.00032 0.00118 0.00086 2.78113 R16 2.04849 0.00005 0.00057 -0.00103 -0.00046 2.04803 R17 2.77573 -0.00011 -0.00023 0.00006 -0.00018 2.77555 R18 2.06777 0.00025 0.00046 -0.00039 0.00007 2.06785 R19 3.84420 -0.00040 -0.00123 0.00018 -0.00105 3.84316 R20 2.03992 0.00127 0.00145 -0.00029 0.00115 2.04108 A1 1.94225 0.00024 0.00153 -0.00189 -0.00035 1.94191 A2 1.92243 -0.00000 0.00149 -0.00295 -0.00145 1.92098 A3 1.89908 0.00006 -0.00157 0.00331 0.00174 1.90082 A4 1.88350 -0.00017 0.00086 -0.00247 -0.00160 1.88190 A5 1.91258 -0.00012 -0.00110 0.00162 0.00052 1.91310 A6 1.90368 -0.00001 -0.00129 0.00243 0.00114 1.90482 A7 1.97758 0.00289 0.00362 0.00128 0.00490 1.98248 A8 2.16331 0.00173 0.00376 -0.00238 0.00137 2.16468 A9 2.14223 -0.00462 -0.00738 0.00114 -0.00624 2.13600 A10 2.23469 -0.00635 -0.00761 -0.00598 -0.01359 2.22110 A11 2.02600 0.00302 0.00321 0.00354 0.00674 2.03275 A12 2.02156 0.00332 0.00447 0.00243 0.00690 2.02846 A13 2.04706 0.00364 0.00534 0.00018 0.00552 2.05258 A14 2.18788 -0.00545 -0.00482 -0.00621 -0.01103 2.17685 A15 2.04822 0.00180 -0.00052 0.00604 0.00552 2.05374 A16 2.16602 -0.00125 0.00007 -0.00394 -0.00387 2.16215 A17 2.06268 0.00073 0.00017 0.00203 0.00220 2.06488 A18 2.05446 0.00052 -0.00024 0.00191 0.00167 2.05612 A19 2.08817 -0.00039 0.00010 -0.00081 -0.00070 2.08746 A20 2.08028 0.00014 0.00028 -0.00049 -0.00021 2.08007 A21 2.11474 0.00025 -0.00038 0.00129 0.00091 2.11565 A22 2.08821 0.00045 0.00006 0.00179 0.00186 2.09006 A23 2.13074 -0.00007 -0.00016 0.00003 -0.00012 2.13062 A24 2.06420 -0.00037 0.00010 -0.00185 -0.00174 2.06246 A25 2.06652 -0.00046 -0.00004 -0.00137 -0.00142 2.06510 A26 1.97217 -0.00011 0.00162 -0.00555 -0.00394 1.96823 A27 1.80114 0.00033 -0.00176 0.00648 0.00472 1.80586 A28 1.96414 0.00017 0.00054 -0.00187 -0.00134 1.96280 A29 1.83158 0.00044 -0.00168 0.00691 0.00522 1.83680 A30 1.79003 -0.00026 0.00078 -0.00230 -0.00152 1.78851 A31 2.10916 -0.00014 0.00034 -0.00174 -0.00139 2.10777 A32 2.10533 -0.00002 -0.00199 0.00402 0.00203 2.10736 A33 2.06866 0.00016 0.00166 -0.00232 -0.00066 2.06800 D1 -0.89932 0.00005 -0.00147 0.00541 0.00395 -0.89537 D2 2.25424 0.00002 -0.00189 0.00211 0.00022 2.25446 D3 1.18883 -0.00000 0.00161 -0.00083 0.00078 1.18960 D4 -1.94080 -0.00004 0.00119 -0.00413 -0.00295 -1.94375 D5 -3.00841 0.00002 -0.00003 0.00241 0.00237 -3.00604 D6 0.14515 -0.00002 -0.00046 -0.00089 -0.00135 0.14380 D7 -3.09325 -0.00003 -0.00445 0.00444 -0.00001 -3.09326 D8 -0.00023 0.00002 -0.00255 0.00417 0.00163 0.00141 D9 0.03653 0.00005 -0.00396 0.00767 0.00371 0.04024 D10 3.12956 0.00010 -0.00205 0.00740 0.00535 3.13491 D11 3.06690 0.00020 0.00070 0.00781 0.00851 3.07541 D12 -0.08356 0.00025 0.00011 0.00936 0.00946 -0.07410 D13 -0.02623 0.00016 -0.00118 0.00805 0.00687 -0.01936 D14 3.10649 0.00021 -0.00177 0.00960 0.00783 3.11432 D15 3.13776 0.00005 -0.00046 0.00108 0.00063 3.13839 D16 0.00440 -0.00000 -0.00024 0.00059 0.00036 0.00476 D17 0.00432 0.00004 0.00011 -0.00028 -0.00018 0.00414 D18 -3.12905 -0.00001 0.00033 -0.00077 -0.00044 -3.12949 D19 3.13819 0.00004 0.00167 -0.00232 -0.00065 3.13755 D20 0.00645 0.00003 -0.00209 0.00322 0.00113 0.00758 D21 -0.01228 0.00010 0.00111 -0.00080 0.00031 -0.01196 D22 3.13917 0.00008 -0.00264 0.00474 0.00209 3.14125 D23 0.00171 -0.00007 0.00068 -0.00170 -0.00101 0.00069 D24 -3.13626 -0.00006 0.00108 -0.00110 -0.00002 -3.13628 D25 3.13511 -0.00001 0.00047 -0.00122 -0.00075 3.13436 D26 -0.00287 -0.00000 0.00087 -0.00062 0.00025 -0.00261 D27 0.00046 -0.00005 -0.00263 0.00463 0.00200 0.00246 D28 3.13232 0.00002 0.00186 0.00061 0.00247 3.13479 D29 3.13836 -0.00006 -0.00304 0.00401 0.00098 3.13934 D30 -0.01297 0.00002 0.00146 -0.00001 0.00145 -0.01152 D31 -0.00818 0.00019 0.00377 -0.00560 -0.00183 -0.01001 D32 2.34202 -0.00018 0.00652 -0.01668 -0.01016 2.33186 D33 -2.02112 -0.00035 0.00712 -0.01811 -0.01099 -2.03211 D34 -3.14041 0.00012 -0.00056 -0.00173 -0.00229 3.14048 D35 -0.79021 -0.00026 0.00220 -0.01282 -0.01062 -0.80083 D36 1.12984 -0.00042 0.00280 -0.01425 -0.01145 1.11839 D37 0.01441 -0.00022 -0.00301 0.00363 0.00062 0.01503 D38 -3.13683 -0.00021 0.00067 -0.00176 -0.00110 -3.13793 D39 -2.33919 0.00027 -0.00621 0.01624 0.01003 -2.32916 D40 0.79276 0.00028 -0.00252 0.01084 0.00831 0.80107 D41 2.01089 0.00025 -0.00644 0.01599 0.00955 2.02044 D42 -1.14035 0.00026 -0.00275 0.01059 0.00783 -1.13252 Item Value Threshold Converged? Maximum Force 0.006349 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.069686 0.001800 NO RMS Displacement 0.020535 0.001200 NO Predicted change in Energy=-2.306431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025954 -0.011116 0.000206 2 6 0 -0.004480 0.017468 1.511403 3 7 0 1.258412 0.007010 2.093745 4 6 0 1.558904 -0.026279 3.448580 5 6 0 2.930815 -0.114430 3.817943 6 6 0 3.383450 -0.153035 5.148722 7 6 0 2.476659 -0.105585 6.173016 8 6 0 1.038739 -0.017900 5.871971 9 6 0 0.623196 0.028943 4.464002 10 1 0 -0.431244 0.096779 4.240054 11 1 0 0.439082 -0.717865 6.461767 12 35 0 0.501267 1.783360 6.648225 13 1 0 2.780610 -0.138949 7.212755 14 1 0 4.447221 -0.215628 5.343111 15 1 0 3.676452 -0.146899 3.027526 16 1 0 2.047654 -0.016790 1.459645 17 8 0 -1.031200 0.038731 2.174686 18 1 0 0.684863 0.766683 -0.398310 19 1 0 0.400238 -0.979669 -0.350029 20 1 0 -0.986431 0.138404 -0.376544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511773 0.000000 3 N 2.429441 1.390729 0.000000 4 C 3.773784 2.489727 1.388158 0.000000 5 C 4.798333 3.735436 2.405107 1.423495 0.000000 6 C 6.148182 4.973655 3.724821 2.497102 1.406181 7 C 6.642173 5.282219 4.258786 2.875955 2.398480 8 C 5.958473 4.483761 3.784689 2.478601 2.794334 9 C 4.503752 3.018602 2.453997 1.381912 2.400636 10 H 4.265791 2.762961 2.733064 2.145289 3.395030 11 H 6.513212 5.024298 4.502928 3.288098 3.682753 12 Br 6.902335 5.455374 4.946916 3.825065 4.185070 13 H 7.721744 6.347174 5.342533 3.959075 3.398222 14 H 6.938016 5.878263 4.558120 3.459404 2.153107 15 H 4.744390 3.984333 2.596643 2.162370 1.087101 16 H 2.493445 2.053073 1.012696 2.048128 2.520134 17 O 2.418351 1.222518 2.291261 2.887156 4.292005 18 H 1.094508 2.164144 2.667658 4.023842 4.857720 19 H 1.095832 2.150118 2.771647 4.084225 4.952216 20 H 1.090514 2.131477 3.340495 4.597545 5.744776 6 7 8 9 10 6 C 0.000000 7 C 1.368832 0.000000 8 C 2.457442 1.471710 0.000000 9 C 2.849730 2.524708 1.468756 0.000000 10 H 3.929374 3.497599 2.199353 1.080092 0.000000 11 H 3.272983 2.147087 1.094257 2.140720 2.521334 12 Br 3.782210 2.774186 2.033712 2.804225 3.084384 13 H 2.150313 1.083770 2.201471 3.498323 4.382754 14 H 1.083196 2.141021 3.454931 3.931389 5.011363 15 H 2.141346 3.366797 3.881371 3.378870 4.289846 16 H 3.925838 4.733688 4.526205 3.325257 3.726729 17 O 5.326425 5.320953 4.237660 2.824551 2.151525 18 H 6.236812 6.866856 6.329077 4.918348 4.817560 19 H 6.310241 6.901135 6.328188 4.923607 4.787376 20 H 7.050487 7.412777 6.570364 5.102330 4.650047 11 12 13 14 15 11 H 0.000000 12 Br 2.508936 0.000000 13 H 2.526238 3.034694 0.000000 14 H 4.191517 4.611923 2.505802 0.000000 15 H 4.754007 5.188176 4.280040 2.441463 0.000000 16 H 5.300965 5.705543 5.800899 4.569329 2.264544 17 O 4.594913 5.040312 6.320095 6.333776 4.787878 18 H 7.023172 7.121868 7.946109 6.934277 4.639029 19 H 6.816936 7.524633 7.972998 7.026640 4.778594 20 H 7.037597 7.366581 8.477322 7.897111 5.780274 16 17 18 19 20 16 H 0.000000 17 O 3.161283 0.000000 18 H 2.433727 3.177278 0.000000 19 H 2.629836 3.075767 1.770053 0.000000 20 H 3.549838 2.553569 1.785618 1.781472 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.516663 -0.545813 -0.353707 2 6 0 3.060035 -0.616608 0.044637 3 7 0 2.342360 0.534184 -0.263178 4 6 0 1.009180 0.794863 0.022585 5 6 0 0.501376 2.080976 -0.315628 6 6 0 -0.826662 2.483869 -0.089055 7 6 0 -1.708450 1.611624 0.490032 8 6 0 -1.257877 0.263703 0.872164 9 6 0 0.137707 -0.106815 0.603268 10 1 0 0.470327 -1.096595 0.879490 11 1 0 -1.579493 -0.020910 1.878622 12 35 0 -2.373033 -0.960821 -0.308070 13 1 0 -2.738972 1.882079 0.688613 14 1 0 -1.133302 3.480746 -0.381497 15 1 0 1.175003 2.794525 -0.783457 16 1 0 2.858003 1.281041 -0.712477 17 8 0 2.547038 -1.580967 0.593633 18 1 0 4.627917 -0.241724 -1.399222 19 1 0 5.040881 0.189474 0.267097 20 1 0 4.971125 -1.526249 -0.207317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4089026 0.4247528 0.3446112 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 831.9720268964 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.516663 -0.545813 -0.353707 2 C 2 1.9255 1.100 3.060035 -0.616608 0.044637 3 N 3 1.8300 1.100 2.342360 0.534184 -0.263178 4 C 4 1.9255 1.100 1.009180 0.794863 0.022585 5 C 5 1.9255 1.100 0.501376 2.080976 -0.315628 6 C 6 1.9255 1.100 -0.826662 2.483869 -0.089055 7 C 7 1.9255 1.100 -1.708450 1.611624 0.490032 8 C 8 1.9255 1.100 -1.257877 0.263703 0.872164 9 C 9 1.9255 1.100 0.137707 -0.106815 0.603268 10 H 10 1.4430 1.100 0.470327 -1.096595 0.879490 11 H 11 1.4430 1.100 -1.579493 -0.020910 1.878622 12 Br 12 2.0945 1.100 -2.373033 -0.960821 -0.308070 13 H 13 1.4430 1.100 -2.738972 1.882079 0.688613 14 H 14 1.4430 1.100 -1.133302 3.480746 -0.381497 15 H 15 1.4430 1.100 1.175003 2.794525 -0.783457 16 H 16 1.4430 1.100 2.858003 1.281041 -0.712477 17 O 17 1.7500 1.100 2.547038 -1.580967 0.593633 18 H 18 1.4430 1.100 4.627917 -0.241724 -1.399222 19 H 19 1.4430 1.100 5.040881 0.189474 0.267097 20 H 20 1.4430 1.100 4.971125 -1.526249 -0.207317 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001015 0.000281 0.001382 Ang= 0.20 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Inv3: Mode=1 IEnd= 9473187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1753 1664. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-13 for 1371 1345. Error on total polarization charges = 0.00729 SCF Done: E(RB3LYP) = -3011.74766431 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000775443 -0.000138144 -0.000258270 2 6 0.001190679 0.000512531 -0.000354468 3 7 -0.000529778 -0.000145961 -0.001060986 4 6 0.000869514 -0.000164646 0.000796618 5 6 -0.000076831 0.000227391 -0.000009888 6 6 0.000215022 -0.000190526 -0.000262812 7 6 -0.000679645 -0.000375628 0.000192469 8 6 0.000325554 0.001825297 0.000268072 9 6 -0.000511779 -0.000439206 0.000642654 10 1 -0.000224355 0.000262897 -0.000225491 11 1 -0.000023125 -0.000528789 0.000096429 12 35 0.000038216 -0.000766419 -0.000097537 13 1 0.000084299 0.000246234 0.000259441 14 1 0.000227883 -0.000045010 0.000126625 15 1 0.000055096 -0.000010829 -0.000196744 16 1 0.000070607 -0.000123042 0.000061829 17 8 -0.000538163 -0.000169762 0.000308690 18 1 0.000113742 0.000219770 -0.000196220 19 1 -0.000023091 -0.000189502 -0.000164382 20 1 0.000191599 -0.000006657 0.000073969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825297 RMS 0.000456681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001607444 RMS 0.000303802 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.42D-04 DEPred=-2.31D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.0454D-01 1.3974D-01 Trust test= 1.05D+00 RLast= 4.66D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.00997 0.01161 0.01559 0.01574 Eigenvalues --- 0.01711 0.01718 0.01833 0.01870 0.01893 Eigenvalues --- 0.02008 0.02046 0.02250 0.04393 0.07220 Eigenvalues --- 0.07351 0.07453 0.12350 0.13074 0.15941 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16088 0.17177 0.22000 0.22122 Eigenvalues --- 0.22759 0.23135 0.24563 0.25302 0.30633 Eigenvalues --- 0.34017 0.34081 0.34167 0.34319 0.34737 Eigenvalues --- 0.34946 0.35077 0.35386 0.35400 0.35475 Eigenvalues --- 0.36947 0.41122 0.41629 0.43108 0.45502 Eigenvalues --- 0.45843 0.50277 0.58341 0.93080 RFO step: Lambda=-5.09427576D-05 EMin= 6.32380683D-03 Quartic linear search produced a step of 0.06069. Iteration 1 RMS(Cart)= 0.00730711 RMS(Int)= 0.00003526 Iteration 2 RMS(Cart)= 0.00004226 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85684 0.00052 0.00022 0.00194 0.00216 2.85900 R2 2.06832 0.00029 -0.00001 0.00075 0.00074 2.06906 R3 2.07082 0.00021 -0.00001 0.00054 0.00053 2.07136 R4 2.06077 -0.00020 -0.00002 -0.00056 -0.00057 2.06020 R5 2.62810 0.00014 -0.00097 -0.00178 -0.00274 2.62535 R6 2.31022 0.00062 0.00027 0.00151 0.00178 2.31200 R7 2.62324 0.00161 -0.00007 0.00376 0.00369 2.62693 R8 1.91372 0.00002 -0.00001 0.00002 0.00002 1.91373 R9 2.69002 0.00006 0.00013 0.00040 0.00053 2.69054 R10 2.61144 0.00088 -0.00047 0.00105 0.00059 2.61202 R11 2.65730 0.00032 -0.00007 0.00056 0.00049 2.65779 R12 2.05432 0.00019 -0.00005 0.00036 0.00031 2.05463 R13 2.58672 0.00061 0.00002 0.00102 0.00104 2.58776 R14 2.04694 0.00025 -0.00003 0.00059 0.00056 2.04751 R15 2.78113 -0.00017 0.00005 -0.00045 -0.00040 2.78073 R16 2.04803 0.00026 -0.00003 0.00064 0.00061 2.04864 R17 2.77555 0.00029 -0.00001 0.00086 0.00085 2.77640 R18 2.06785 0.00040 0.00000 0.00115 0.00115 2.06900 R19 3.84316 -0.00073 -0.00006 -0.00573 -0.00579 3.83737 R20 2.04108 0.00028 0.00007 0.00057 0.00064 2.04172 A1 1.94191 0.00014 -0.00002 0.00071 0.00068 1.94259 A2 1.92098 0.00015 -0.00009 0.00079 0.00070 1.92169 A3 1.90082 -0.00010 0.00011 -0.00060 -0.00049 1.90033 A4 1.88190 -0.00004 -0.00010 0.00014 0.00004 1.88194 A5 1.91310 -0.00007 0.00003 -0.00058 -0.00055 1.91255 A6 1.90482 -0.00007 0.00007 -0.00048 -0.00041 1.90441 A7 1.98248 0.00122 0.00030 0.00462 0.00489 1.98737 A8 2.16468 -0.00065 0.00008 -0.00353 -0.00346 2.16122 A9 2.13600 -0.00057 -0.00038 -0.00117 -0.00157 2.13443 A10 2.22110 -0.00015 -0.00082 0.00027 -0.00056 2.22054 A11 2.03275 0.00016 0.00041 0.00061 0.00102 2.03377 A12 2.02846 -0.00001 0.00042 -0.00082 -0.00040 2.02805 A13 2.05258 0.00010 0.00033 -0.00051 -0.00018 2.05240 A14 2.17685 -0.00005 -0.00067 0.00024 -0.00043 2.17641 A15 2.05374 -0.00005 0.00033 0.00026 0.00060 2.05434 A16 2.16215 -0.00002 -0.00023 -0.00024 -0.00048 2.16167 A17 2.06488 -0.00009 0.00013 -0.00059 -0.00045 2.06443 A18 2.05612 0.00011 0.00010 0.00083 0.00093 2.05706 A19 2.08746 0.00002 -0.00004 -0.00001 -0.00005 2.08741 A20 2.08007 0.00007 -0.00001 0.00040 0.00039 2.08046 A21 2.11565 -0.00009 0.00006 -0.00040 -0.00035 2.11530 A22 2.09006 0.00005 0.00011 0.00015 0.00027 2.09033 A23 2.13062 -0.00003 -0.00001 -0.00004 -0.00004 2.13058 A24 2.06246 -0.00002 -0.00011 -0.00011 -0.00021 2.06225 A25 2.06510 0.00005 -0.00009 0.00018 0.00008 2.06518 A26 1.96823 -0.00018 -0.00024 -0.00356 -0.00381 1.96442 A27 1.80586 0.00012 0.00029 0.00329 0.00357 1.80943 A28 1.96280 -0.00004 -0.00008 -0.00194 -0.00204 1.96077 A29 1.83680 0.00017 0.00032 0.00367 0.00398 1.84078 A30 1.78851 -0.00007 -0.00009 -0.00028 -0.00037 1.78814 A31 2.10777 -0.00004 -0.00008 -0.00039 -0.00047 2.10731 A32 2.10736 -0.00015 0.00012 -0.00048 -0.00036 2.10700 A33 2.06800 0.00019 -0.00004 0.00088 0.00084 2.06883 D1 -0.89537 -0.00011 0.00024 -0.00396 -0.00372 -0.89910 D2 2.25446 0.00000 0.00001 0.00753 0.00754 2.26201 D3 1.18960 0.00003 0.00005 -0.00282 -0.00277 1.18683 D4 -1.94375 0.00013 -0.00018 0.00868 0.00849 -1.93525 D5 -3.00604 -0.00004 0.00014 -0.00330 -0.00315 -3.00919 D6 0.14380 0.00007 -0.00008 0.00820 0.00812 0.15191 D7 -3.09326 0.00002 -0.00000 0.00408 0.00409 -3.08918 D8 0.00141 0.00004 0.00010 0.00554 0.00564 0.00705 D9 0.04024 -0.00009 0.00022 -0.00722 -0.00700 0.03324 D10 3.13491 -0.00006 0.00032 -0.00576 -0.00544 3.12947 D11 3.07541 0.00012 0.00052 0.00786 0.00838 3.08378 D12 -0.07410 0.00012 0.00057 0.00667 0.00725 -0.06685 D13 -0.01936 0.00009 0.00042 0.00637 0.00679 -0.01257 D14 3.11432 0.00009 0.00048 0.00519 0.00566 3.11998 D15 3.13839 0.00005 0.00004 -0.00055 -0.00052 3.13787 D16 0.00476 -0.00000 0.00002 -0.00058 -0.00056 0.00420 D17 0.00414 0.00005 -0.00001 0.00055 0.00054 0.00468 D18 -3.12949 -0.00000 -0.00003 0.00052 0.00049 -3.12899 D19 3.13755 0.00003 -0.00004 -0.00088 -0.00092 3.13663 D20 0.00758 -0.00001 0.00007 -0.00176 -0.00169 0.00589 D21 -0.01196 0.00003 0.00002 -0.00207 -0.00205 -0.01401 D22 3.14125 -0.00001 0.00013 -0.00295 -0.00282 3.13843 D23 0.00069 -0.00005 -0.00006 -0.00092 -0.00098 -0.00029 D24 -3.13628 -0.00005 -0.00000 0.00068 0.00068 -3.13560 D25 3.13436 -0.00001 -0.00005 -0.00090 -0.00095 3.13341 D26 -0.00261 0.00000 0.00002 0.00070 0.00071 -0.00190 D27 0.00246 -0.00002 0.00012 0.00276 0.00289 0.00535 D28 3.13479 0.00003 0.00015 0.00385 0.00400 3.13879 D29 3.13934 -0.00003 0.00006 0.00113 0.00119 3.14053 D30 -0.01152 0.00002 0.00009 0.00221 0.00230 -0.00921 D31 -0.01001 0.00010 -0.00011 -0.00420 -0.00431 -0.01432 D32 2.33186 -0.00013 -0.00062 -0.01122 -0.01183 2.32003 D33 -2.03211 -0.00022 -0.00067 -0.01124 -0.01191 -2.04402 D34 3.14048 0.00004 -0.00014 -0.00524 -0.00538 3.13510 D35 -0.80083 -0.00018 -0.00064 -0.01226 -0.01290 -0.81373 D36 1.11839 -0.00027 -0.00069 -0.01228 -0.01298 1.10541 D37 0.01503 -0.00010 0.00004 0.00387 0.00391 0.01894 D38 -3.13793 -0.00006 -0.00007 0.00473 0.00466 -3.13327 D39 -2.32916 0.00018 0.00061 0.01157 0.01217 -2.31699 D40 0.80107 0.00023 0.00050 0.01242 0.01292 0.81399 D41 2.02044 0.00019 0.00058 0.01077 0.01135 2.03179 D42 -1.13252 0.00023 0.00048 0.01162 0.01210 -1.12042 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.024485 0.001800 NO RMS Displacement 0.007301 0.001200 NO Predicted change in Energy=-2.635910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022628 -0.011949 -0.002224 2 6 0 0.000006 0.025780 1.510053 3 7 0 1.261468 0.006178 2.091793 4 6 0 1.561379 -0.026597 3.448769 5 6 0 2.933340 -0.114785 3.819013 6 6 0 3.384706 -0.152242 5.150532 7 6 0 2.476551 -0.102374 6.174240 8 6 0 1.038954 -0.017037 5.872009 9 6 0 0.624374 0.030524 4.463312 10 1 0 -0.429873 0.101087 4.237668 11 1 0 0.444013 -0.725727 6.457279 12 35 0 0.488310 1.771941 6.659334 13 1 0 2.779768 -0.131121 7.214669 14 1 0 4.448517 -0.214309 5.346528 15 1 0 3.679140 -0.148205 3.028563 16 1 0 2.051154 -0.024186 1.458512 17 8 0 -1.026374 0.049843 2.175500 18 1 0 0.684532 0.759298 -0.409496 19 1 0 0.388048 -0.985293 -0.349406 20 1 0 -0.990480 0.142406 -0.374173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512917 0.000000 3 N 2.433097 1.389277 0.000000 4 C 3.778535 2.489830 1.390110 0.000000 5 C 4.804651 3.735706 2.406881 1.423774 0.000000 6 C 6.154198 4.974031 3.726812 2.497260 1.406442 7 C 6.646700 5.282456 4.260820 2.876017 2.399147 8 C 5.961507 4.484184 3.786831 2.478934 2.795183 9 C 4.506098 3.018543 2.455725 1.382223 2.401574 10 H 4.265468 2.762309 2.733939 2.145635 3.396038 11 H 6.512467 5.023639 4.501265 3.284573 3.678375 12 Br 6.911981 5.459177 4.957633 3.833269 4.195871 13 H 7.726550 6.347782 5.344899 3.959470 3.399167 14 H 6.945401 5.879238 4.560614 3.460099 2.153827 15 H 4.751244 3.983990 2.597405 2.162469 1.087266 16 H 2.499764 2.052404 1.012705 2.049636 2.521591 17 O 2.417997 1.223460 2.289789 2.885052 4.290404 18 H 1.094901 2.165939 2.675162 4.033944 4.868413 19 H 1.096114 2.151845 2.775847 4.089247 4.961049 20 H 1.090210 2.131893 3.342276 4.599503 5.748505 6 7 8 9 10 6 C 0.000000 7 C 1.369383 0.000000 8 C 2.457919 1.471500 0.000000 9 C 2.850457 2.524974 1.469205 0.000000 10 H 3.930459 3.498429 2.200563 1.080431 0.000000 11 H 3.268662 2.144735 1.094868 2.140175 2.524672 12 Br 3.790524 2.775153 2.030649 2.805987 3.082091 13 H 2.151059 1.084094 2.201405 3.498830 4.383863 14 H 1.083494 2.141562 3.455455 3.932439 5.012757 15 H 2.142303 3.368027 3.882393 3.379652 4.290463 16 H 3.927566 4.735522 4.528086 3.326788 3.727586 17 O 5.324405 5.318230 4.234883 2.821246 2.147318 18 H 6.247861 6.877455 6.339213 4.927372 4.824031 19 H 6.318486 6.906471 6.329866 4.924428 4.784398 20 H 7.053470 7.413631 6.569537 5.101131 4.645973 11 12 13 14 15 11 H 0.000000 12 Br 2.506219 0.000000 13 H 2.526449 3.029987 0.000000 14 H 4.187047 4.620810 2.506311 0.000000 15 H 4.749281 5.201044 4.281664 2.443210 0.000000 16 H 5.297427 5.719887 5.803073 4.571670 2.265122 17 O 4.593166 5.036334 6.317649 6.332426 4.786314 18 H 7.029633 7.143690 7.956806 6.946028 4.648816 19 H 6.811862 7.532253 7.979046 7.037435 4.789851 20 H 7.034213 7.369696 8.478214 7.901667 5.785189 16 17 18 19 20 16 H 0.000000 17 O 3.160812 0.000000 18 H 2.443554 3.180052 0.000000 19 H 2.637843 3.073638 1.770624 0.000000 20 H 3.555000 2.551605 1.785348 1.781196 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.522022 -0.553870 -0.344385 2 6 0 3.059853 -0.619473 0.038598 3 7 0 2.348220 0.535800 -0.259754 4 6 0 1.012554 0.797416 0.023017 5 6 0 0.507332 2.085439 -0.312959 6 6 0 -0.821466 2.488565 -0.089655 7 6 0 -1.706480 1.614199 0.482574 8 6 0 -1.257918 0.265644 0.864022 9 6 0 0.138192 -0.106135 0.597149 10 1 0 0.469078 -1.098151 0.868718 11 1 0 -1.577247 -0.013253 1.873468 12 35 0 -2.377839 -0.961041 -0.304120 13 1 0 -2.738778 1.883533 0.675137 14 1 0 -1.127036 3.486606 -0.380342 15 1 0 1.183946 2.799526 -0.776015 16 1 0 2.867351 1.285894 -0.699565 17 8 0 2.540596 -1.585200 0.581366 18 1 0 4.646650 -0.241626 -1.386394 19 1 0 5.045032 0.172420 0.288410 20 1 0 4.968512 -1.538216 -0.202027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4081119 0.4242467 0.3437653 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 831.6237666290 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.522022 -0.553870 -0.344385 2 C 2 1.9255 1.100 3.059853 -0.619473 0.038598 3 N 3 1.8300 1.100 2.348220 0.535800 -0.259754 4 C 4 1.9255 1.100 1.012554 0.797416 0.023017 5 C 5 1.9255 1.100 0.507332 2.085439 -0.312959 6 C 6 1.9255 1.100 -0.821466 2.488565 -0.089655 7 C 7 1.9255 1.100 -1.706480 1.614199 0.482574 8 C 8 1.9255 1.100 -1.257918 0.265644 0.864022 9 C 9 1.9255 1.100 0.138192 -0.106135 0.597149 10 H 10 1.4430 1.100 0.469078 -1.098151 0.868718 11 H 11 1.4430 1.100 -1.577247 -0.013253 1.873468 12 Br 12 2.0945 1.100 -2.377839 -0.961041 -0.304120 13 H 13 1.4430 1.100 -2.738778 1.883533 0.675137 14 H 14 1.4430 1.100 -1.127036 3.486606 -0.380342 15 H 15 1.4430 1.100 1.183946 2.799526 -0.776015 16 H 16 1.4430 1.100 2.867351 1.285894 -0.699565 17 O 17 1.7500 1.100 2.540596 -1.585200 0.581366 18 H 18 1.4430 1.100 4.646650 -0.241626 -1.386394 19 H 19 1.4430 1.100 5.045032 0.172420 0.288410 20 H 20 1.4430 1.100 4.968512 -1.538216 -0.202027 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000037 0.000071 0.000645 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Inv3: Mode=1 IEnd= 9547968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 937 875. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1313 1274. Error on total polarization charges = 0.00730 SCF Done: E(RB3LYP) = -3011.74769533 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000087649 0.000398952 0.000182723 2 6 -0.000797197 -0.001049549 -0.000222679 3 7 0.000481523 0.000147757 -0.000031927 4 6 0.000494352 -0.000050556 -0.000106152 5 6 -0.000349862 0.000109850 -0.000029494 6 6 0.000043291 -0.000130658 -0.000013602 7 6 -0.000114533 -0.000327088 -0.000057183 8 6 0.000188206 0.001385032 0.000211776 9 6 -0.000343685 -0.000321874 0.000485085 10 1 0.000026982 0.000129733 -0.000130489 11 1 0.000013684 -0.000445851 -0.000092579 12 35 -0.000071939 -0.000328202 -0.000049943 13 1 0.000036930 0.000098824 0.000023879 14 1 0.000025957 -0.000027527 0.000048451 15 1 0.000042056 0.000012056 -0.000041182 16 1 0.000101087 -0.000028172 0.000047565 17 8 0.000158602 0.000401456 -0.000260881 18 1 0.000029093 0.000017900 -0.000125303 19 1 -0.000043872 -0.000030446 0.000053757 20 1 -0.000008322 0.000038361 0.000108178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385032 RMS 0.000313937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654485 RMS 0.000144716 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.10D-05 DEPred=-2.64D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 5.0454D-01 1.3610D-01 Trust test= 1.18D+00 RLast= 4.54D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00530 0.00674 0.01559 0.01572 0.01641 Eigenvalues --- 0.01695 0.01743 0.01866 0.01881 0.01931 Eigenvalues --- 0.02014 0.02052 0.02250 0.03758 0.07211 Eigenvalues --- 0.07237 0.07453 0.12381 0.12713 0.15881 Eigenvalues --- 0.15988 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16007 0.16146 0.17252 0.21990 0.22297 Eigenvalues --- 0.23071 0.23118 0.24705 0.25577 0.31609 Eigenvalues --- 0.33986 0.34065 0.34167 0.34313 0.34735 Eigenvalues --- 0.34929 0.34979 0.35396 0.35439 0.35544 Eigenvalues --- 0.36935 0.41124 0.42913 0.44798 0.45515 Eigenvalues --- 0.46653 0.50337 0.59455 0.94386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.02307068D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37599 -1.37599 Iteration 1 RMS(Cart)= 0.01920008 RMS(Int)= 0.00024318 Iteration 2 RMS(Cart)= 0.00029067 RMS(Int)= 0.00003355 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85900 -0.00024 0.00297 -0.00063 0.00234 2.86134 R2 2.06906 0.00007 0.00102 0.00001 0.00104 2.07010 R3 2.07136 -0.00001 0.00073 -0.00021 0.00052 2.07188 R4 2.06020 -0.00002 -0.00079 0.00002 -0.00077 2.05943 R5 2.62535 0.00065 -0.00378 -0.00157 -0.00534 2.62001 R6 2.31200 -0.00026 0.00245 0.00070 0.00315 2.31515 R7 2.62693 0.00023 0.00508 0.00014 0.00521 2.63214 R8 1.91373 0.00005 0.00002 0.00010 0.00012 1.91386 R9 2.69054 -0.00026 0.00073 -0.00038 0.00034 2.69088 R10 2.61202 0.00042 0.00081 -0.00071 0.00009 2.61212 R11 2.65779 0.00006 0.00068 -0.00025 0.00042 2.65821 R12 2.05463 0.00006 0.00043 -0.00010 0.00033 2.05496 R13 2.58776 0.00003 0.00143 -0.00023 0.00120 2.58896 R14 2.04751 0.00004 0.00077 -0.00014 0.00063 2.04814 R15 2.78073 -0.00003 -0.00055 0.00014 -0.00040 2.78033 R16 2.04864 0.00003 0.00084 -0.00016 0.00068 2.04932 R17 2.77640 0.00004 0.00117 0.00006 0.00123 2.77763 R18 2.06900 0.00023 0.00159 0.00061 0.00220 2.07120 R19 3.83737 -0.00030 -0.00797 -0.00196 -0.00993 3.82744 R20 2.04172 0.00001 0.00088 -0.00014 0.00074 2.04246 A1 1.94259 0.00021 0.00094 0.00145 0.00239 1.94498 A2 1.92169 -0.00008 0.00097 -0.00122 -0.00025 1.92144 A3 1.90033 -0.00020 -0.00068 -0.00115 -0.00182 1.89851 A4 1.88194 -0.00000 0.00006 0.00004 0.00009 1.88203 A5 1.91255 -0.00000 -0.00075 0.00034 -0.00041 1.91215 A6 1.90441 0.00007 -0.00056 0.00054 -0.00002 1.90439 A7 1.98737 0.00009 0.00673 0.00018 0.00676 1.99413 A8 2.16122 -0.00019 -0.00477 -0.00071 -0.00564 2.15558 A9 2.13443 0.00010 -0.00216 0.00132 -0.00100 2.13343 A10 2.22054 0.00004 -0.00077 -0.00052 -0.00129 2.21925 A11 2.03377 0.00007 0.00141 0.00108 0.00248 2.03625 A12 2.02805 -0.00011 -0.00056 -0.00039 -0.00096 2.02710 A13 2.05240 -0.00008 -0.00024 -0.00044 -0.00068 2.05172 A14 2.17641 0.00012 -0.00059 -0.00030 -0.00090 2.17552 A15 2.05434 -0.00005 0.00082 0.00074 0.00156 2.05590 A16 2.16167 0.00007 -0.00066 -0.00029 -0.00096 2.16071 A17 2.06443 -0.00004 -0.00062 0.00022 -0.00040 2.06403 A18 2.05706 -0.00003 0.00128 0.00007 0.00136 2.05841 A19 2.08741 0.00001 -0.00007 -0.00019 -0.00026 2.08715 A20 2.08046 0.00003 0.00054 0.00016 0.00070 2.08115 A21 2.11530 -0.00004 -0.00048 0.00002 -0.00046 2.11484 A22 2.09033 0.00003 0.00037 0.00034 0.00072 2.09105 A23 2.13058 -0.00005 -0.00006 -0.00028 -0.00035 2.13023 A24 2.06225 0.00002 -0.00030 -0.00007 -0.00037 2.06188 A25 2.06518 -0.00002 0.00011 -0.00028 -0.00023 2.06495 A26 1.96442 -0.00009 -0.00524 -0.00330 -0.00862 1.95581 A27 1.80943 0.00022 0.00491 0.00441 0.00928 1.81871 A28 1.96077 -0.00012 -0.00280 -0.00323 -0.00612 1.95465 A29 1.84078 0.00005 0.00548 0.00317 0.00860 1.84938 A30 1.78814 0.00001 -0.00051 0.00101 0.00056 1.78871 A31 2.10731 -0.00003 -0.00064 -0.00035 -0.00097 2.10633 A32 2.10700 -0.00012 -0.00050 -0.00020 -0.00071 2.10629 A33 2.06883 0.00015 0.00115 0.00054 0.00168 2.07051 D1 -0.89910 0.00017 -0.00512 0.02715 0.02202 -0.87708 D2 2.26201 -0.00018 0.01038 -0.01775 -0.00736 2.25465 D3 1.18683 0.00026 -0.00381 0.02734 0.02351 1.21034 D4 -1.93525 -0.00009 0.01169 -0.01757 -0.00587 -1.94112 D5 -3.00919 0.00017 -0.00433 0.02656 0.02222 -2.98697 D6 0.15191 -0.00018 0.01117 -0.01834 -0.00716 0.14476 D7 -3.08918 -0.00022 0.00562 -0.02411 -0.01851 -3.10769 D8 0.00705 -0.00015 0.00777 -0.01944 -0.01169 -0.00464 D9 0.03324 0.00013 -0.00963 0.02000 0.01039 0.04363 D10 3.12947 0.00019 -0.00748 0.02467 0.01721 -3.13650 D11 3.08378 0.00010 0.01153 0.00779 0.01931 3.10310 D12 -0.06685 0.00011 0.00997 0.00759 0.01756 -0.04929 D13 -0.01257 0.00003 0.00934 0.00310 0.01245 -0.00012 D14 3.11998 0.00004 0.00779 0.00290 0.01069 3.13067 D15 3.13787 0.00005 -0.00071 0.00059 -0.00012 3.13775 D16 0.00420 0.00002 -0.00077 0.00074 -0.00002 0.00418 D17 0.00468 0.00004 0.00074 0.00078 0.00152 0.00620 D18 -3.12899 0.00001 0.00068 0.00093 0.00162 -3.12738 D19 3.13663 0.00003 -0.00126 -0.00092 -0.00218 3.13445 D20 0.00589 0.00002 -0.00232 0.00030 -0.00203 0.00387 D21 -0.01401 0.00005 -0.00282 -0.00113 -0.00395 -0.01796 D22 3.13843 0.00003 -0.00388 0.00009 -0.00379 3.13464 D23 -0.00029 -0.00005 -0.00135 -0.00105 -0.00240 -0.00269 D24 -3.13560 -0.00005 0.00093 -0.00048 0.00046 -3.13514 D25 3.13341 -0.00001 -0.00130 -0.00120 -0.00250 3.13091 D26 -0.00190 -0.00002 0.00098 -0.00063 0.00036 -0.00154 D27 0.00535 -0.00004 0.00397 0.00162 0.00560 0.01094 D28 3.13879 -0.00002 0.00550 0.00037 0.00587 -3.13853 D29 3.14053 -0.00003 0.00164 0.00104 0.00268 -3.13998 D30 -0.00921 -0.00001 0.00317 -0.00022 0.00295 -0.00626 D31 -0.01432 0.00012 -0.00594 -0.00195 -0.00789 -0.02222 D32 2.32003 -0.00019 -0.01628 -0.01112 -0.02736 2.29267 D33 -2.04402 -0.00010 -0.01639 -0.00897 -0.02539 -2.06940 D34 3.13510 0.00010 -0.00741 -0.00074 -0.00816 3.12695 D35 -0.81373 -0.00021 -0.01775 -0.00991 -0.02762 -0.84135 D36 1.10541 -0.00012 -0.01786 -0.00776 -0.02565 1.07976 D37 0.01894 -0.00012 0.00538 0.00171 0.00709 0.02603 D38 -3.13327 -0.00011 0.00641 0.00052 0.00693 -3.12634 D39 -2.31699 0.00017 0.01675 0.01090 0.02763 -2.28936 D40 0.81399 0.00018 0.01778 0.00970 0.02746 0.84145 D41 2.03179 0.00019 0.01562 0.00945 0.02509 2.05688 D42 -1.12042 0.00020 0.01665 0.00825 0.02492 -1.09550 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.071036 0.001800 NO RMS Displacement 0.019161 0.001200 NO Predicted change in Energy=-3.543794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018102 -0.007564 -0.004503 2 6 0 0.006732 0.020477 1.509351 3 7 0 1.265718 -0.012631 2.089094 4 6 0 1.565204 -0.035849 3.449187 5 6 0 2.937562 -0.117261 3.820201 6 6 0 3.387650 -0.144628 5.152632 7 6 0 2.477698 -0.088130 6.175248 8 6 0 1.040007 -0.013465 5.871673 9 6 0 0.626376 0.026745 4.461788 10 1 0 -0.427695 0.096057 4.233074 11 1 0 0.458974 -0.741504 6.449295 12 35 0 0.453462 1.750983 6.674737 13 1 0 2.780388 -0.103667 7.216488 14 1 0 4.451651 -0.201584 5.350981 15 1 0 3.683388 -0.153269 3.029651 16 1 0 2.056091 -0.055801 1.457309 17 8 0 -1.018850 0.078350 2.177004 18 1 0 0.699851 0.745888 -0.413817 19 1 0 0.350458 -0.989846 -0.360501 20 1 0 -0.992606 0.179932 -0.366419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514156 0.000000 3 N 2.437154 1.386451 0.000000 4 C 3.784481 2.488970 1.392869 0.000000 5 C 4.812862 3.734805 2.408888 1.423954 0.000000 6 C 6.161873 4.973064 3.728978 2.496971 1.406663 7 C 6.651724 5.280916 4.262775 2.875203 2.399702 8 C 5.964375 4.483153 3.789307 2.478865 2.796431 9 C 4.507652 3.016766 2.457638 1.382273 2.402905 10 H 4.262221 2.759186 2.734248 2.145584 3.397194 11 H 6.510341 5.018783 4.493711 3.274499 3.666771 12 Br 6.920568 5.465842 4.979780 3.851353 4.220126 13 H 7.731893 6.346652 5.347212 3.959018 3.399949 14 H 6.955229 5.879179 4.563527 3.460616 2.154731 15 H 4.760425 3.982374 2.597990 2.162522 1.087438 16 H 2.508509 2.051438 1.012771 2.051571 2.522703 17 O 2.416945 1.225124 2.288069 2.882504 4.288538 18 H 1.095450 2.169150 2.675841 4.035189 4.866137 19 H 1.096392 2.152962 2.791625 4.110893 4.993274 20 H 1.089802 2.131341 3.341655 4.598674 5.749986 6 7 8 9 10 6 C 0.000000 7 C 1.370018 0.000000 8 C 2.458791 1.471288 0.000000 9 C 2.851538 2.525181 1.469859 0.000000 10 H 3.931969 3.499611 2.202533 1.080824 0.000000 11 H 3.258027 2.139450 1.096032 2.137385 2.529689 12 Br 3.810460 2.780173 2.025395 2.810701 3.078463 13 H 2.151731 1.084455 2.201270 3.499307 4.385481 14 H 1.083829 2.142143 3.456274 3.933895 5.014612 15 H 2.143498 3.369379 3.883825 3.380643 4.290851 16 H 3.928912 4.736850 4.529992 3.328331 3.727885 17 O 5.321778 5.314088 4.230591 2.815966 2.139440 18 H 6.245209 6.875472 6.340324 4.928903 4.825686 19 H 6.350871 6.932119 6.345770 4.935996 4.783895 20 H 7.053503 7.410012 6.563742 5.094718 4.634814 11 12 13 14 15 11 H 0.000000 12 Br 2.502667 0.000000 13 H 2.526734 3.024534 0.000000 14 H 4.176036 4.642238 2.506556 0.000000 15 H 4.736753 5.229269 4.283395 2.445636 0.000000 16 H 5.285915 5.749299 5.804743 4.573909 2.264919 17 O 4.594409 5.019463 6.313774 6.330788 4.784527 18 H 7.026568 7.163695 7.954365 6.943098 4.644077 19 H 6.815187 7.550982 8.006287 7.075463 4.827154 20 H 7.029231 7.357798 8.474455 7.904060 5.788716 16 17 18 19 20 16 H 0.000000 17 O 3.160889 0.000000 18 H 2.446059 3.179921 0.000000 19 H 2.661965 3.074895 1.771353 0.000000 20 H 3.560352 2.545586 1.785207 1.781078 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.524642 -0.575610 -0.336387 2 6 0 3.059637 -0.621206 0.043550 3 7 0 2.361227 0.542450 -0.239951 4 6 0 1.020308 0.805650 0.029761 5 6 0 0.521385 2.095864 -0.307982 6 6 0 -0.809495 2.499888 -0.097693 7 6 0 -1.702487 1.623117 0.459789 8 6 0 -1.259340 0.274241 0.845592 9 6 0 0.138901 -0.099936 0.589862 10 1 0 0.466257 -1.094448 0.858123 11 1 0 -1.575062 0.012216 1.861933 12 35 0 -2.384898 -0.964009 -0.295494 13 1 0 -2.738170 1.891391 0.637080 14 1 0 -1.111676 3.499240 -0.388670 15 1 0 1.204945 2.809734 -0.761478 16 1 0 2.888198 1.297606 -0.661552 17 8 0 2.522103 -1.599376 0.548693 18 1 0 4.660250 -0.233340 -1.368119 19 1 0 5.062754 0.117640 0.320814 20 1 0 4.947236 -1.573910 -0.224670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4023774 0.4241218 0.3423507 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 831.0026524170 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.524642 -0.575610 -0.336387 2 C 2 1.9255 1.100 3.059637 -0.621206 0.043550 3 N 3 1.8300 1.100 2.361227 0.542450 -0.239951 4 C 4 1.9255 1.100 1.020308 0.805650 0.029761 5 C 5 1.9255 1.100 0.521385 2.095864 -0.307982 6 C 6 1.9255 1.100 -0.809495 2.499888 -0.097693 7 C 7 1.9255 1.100 -1.702487 1.623117 0.459789 8 C 8 1.9255 1.100 -1.259340 0.274241 0.845592 9 C 9 1.9255 1.100 0.138901 -0.099936 0.589862 10 H 10 1.4430 1.100 0.466257 -1.094448 0.858123 11 H 11 1.4430 1.100 -1.575062 0.012216 1.861933 12 Br 12 2.0945 1.100 -2.384898 -0.964009 -0.295494 13 H 13 1.4430 1.100 -2.738170 1.891391 0.637080 14 H 14 1.4430 1.100 -1.111676 3.499240 -0.388670 15 H 15 1.4430 1.100 1.204945 2.809734 -0.761478 16 H 16 1.4430 1.100 2.888198 1.297606 -0.661552 17 O 17 1.7500 1.100 2.522103 -1.599376 0.548693 18 H 18 1.4430 1.100 4.660250 -0.233340 -1.368119 19 H 19 1.4430 1.100 5.062754 0.117640 0.320814 20 H 20 1.4430 1.100 4.947236 -1.573910 -0.224670 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.69D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000416 0.000170 0.001452 Ang= 0.17 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Inv3: Mode=1 IEnd= 9569388. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1038 283. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1336 1304. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74768833 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001104930 -0.000876460 0.000713366 2 6 -0.004016900 0.003183571 -0.000319520 3 7 0.002143876 -0.000862230 0.001795200 4 6 0.000092775 -0.000016592 -0.001673282 5 6 -0.000671438 -0.000025560 -0.000015366 6 6 -0.000165739 -0.000018224 0.000377803 7 6 0.000586913 -0.000177886 -0.000278209 8 6 0.000053603 0.000548442 0.000066062 9 6 -0.000171660 -0.000056698 0.000552343 10 1 0.000308911 -0.000051028 0.000013942 11 1 0.000021691 -0.000203131 -0.000271917 12 35 -0.000171721 0.000146224 -0.000023278 13 1 -0.000026894 -0.000088384 -0.000227485 14 1 -0.000197679 -0.000012066 -0.000052029 15 1 0.000044359 -0.000005513 0.000137431 16 1 0.000014032 -0.000177709 -0.000007642 17 8 0.001475029 -0.001220677 -0.001055639 18 1 -0.000094557 -0.000236170 0.000298105 19 1 -0.000072161 0.000160250 -0.000126623 20 1 -0.000257369 -0.000010161 0.000096738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016900 RMS 0.000889194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892702 RMS 0.000422124 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 7.00D-06 DEPred=-3.54D-05 R=-1.98D-01 Trust test=-1.98D-01 RLast= 1.00D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00424 0.00667 0.01554 0.01571 0.01683 Eigenvalues --- 0.01716 0.01745 0.01868 0.01893 0.02005 Eigenvalues --- 0.02044 0.02247 0.03059 0.03727 0.07149 Eigenvalues --- 0.07207 0.07451 0.12302 0.12784 0.15838 Eigenvalues --- 0.15938 0.15998 0.15999 0.16000 0.16005 Eigenvalues --- 0.16100 0.16343 0.17340 0.21993 0.22220 Eigenvalues --- 0.23055 0.23131 0.24818 0.26456 0.31790 Eigenvalues --- 0.33809 0.34064 0.34103 0.34218 0.34411 Eigenvalues --- 0.34829 0.34962 0.35329 0.35410 0.35545 Eigenvalues --- 0.36075 0.41102 0.42876 0.45480 0.45576 Eigenvalues --- 0.47816 0.54666 0.56764 0.96128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.13308175D-05. EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49270 0.26230 0.24500 Iteration 1 RMS(Cart)= 0.00487974 RMS(Int)= 0.00002571 Iteration 2 RMS(Cart)= 0.00004074 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86134 -0.00096 -0.00172 -0.00007 -0.00179 2.85955 R2 2.07010 -0.00034 -0.00071 0.00016 -0.00055 2.06955 R3 2.07188 -0.00012 -0.00040 0.00010 -0.00030 2.07158 R4 2.05943 0.00021 0.00053 -0.00019 0.00034 2.05977 R5 2.62001 0.00189 0.00338 -0.00202 0.00136 2.62137 R6 2.31515 -0.00187 -0.00203 0.00124 -0.00080 2.31435 R7 2.63214 -0.00143 -0.00355 0.00161 -0.00193 2.63021 R8 1.91386 0.00002 -0.00007 0.00012 0.00005 1.91391 R9 2.69088 -0.00050 -0.00030 -0.00039 -0.00069 2.69020 R10 2.61212 0.00013 -0.00019 -0.00024 -0.00043 2.61168 R11 2.65821 -0.00011 -0.00033 0.00002 -0.00031 2.65790 R12 2.05496 -0.00007 -0.00024 0.00006 -0.00018 2.05478 R13 2.58896 -0.00066 -0.00086 0.00007 -0.00079 2.58817 R14 2.04814 -0.00020 -0.00046 0.00007 -0.00039 2.04775 R15 2.78033 0.00011 0.00030 -0.00002 0.00028 2.78061 R16 2.04932 -0.00023 -0.00050 0.00006 -0.00044 2.04888 R17 2.77763 -0.00026 -0.00083 0.00042 -0.00042 2.77721 R18 2.07120 -0.00002 -0.00140 0.00145 0.00005 2.07125 R19 3.82744 0.00016 0.00646 -0.00588 0.00058 3.82802 R20 2.04246 -0.00031 -0.00053 0.00009 -0.00044 2.04202 A1 1.94498 -0.00028 -0.00138 0.00092 -0.00046 1.94451 A2 1.92144 0.00035 -0.00005 0.00066 0.00061 1.92205 A3 1.89851 -0.00025 0.00104 -0.00212 -0.00107 1.89744 A4 1.88203 -0.00002 -0.00006 0.00002 -0.00004 1.88199 A5 1.91215 0.00023 0.00034 0.00042 0.00076 1.91291 A6 1.90439 -0.00002 0.00011 0.00012 0.00023 1.90463 A7 1.99413 -0.00126 -0.00463 0.00191 -0.00276 1.99137 A8 2.15558 0.00055 0.00371 -0.00235 0.00132 2.15690 A9 2.13343 0.00072 0.00089 0.00054 0.00139 2.13482 A10 2.21925 0.00051 0.00079 -0.00063 0.00017 2.21942 A11 2.03625 -0.00025 -0.00151 0.00157 0.00007 2.03631 A12 2.02710 -0.00026 0.00058 -0.00081 -0.00022 2.02688 A13 2.05172 -0.00021 0.00039 -0.00051 -0.00012 2.05160 A14 2.17552 0.00046 0.00056 -0.00037 0.00019 2.17571 A15 2.05590 -0.00024 -0.00094 0.00087 -0.00007 2.05583 A16 2.16071 0.00024 0.00061 -0.00037 0.00025 2.16096 A17 2.06403 0.00001 0.00031 0.00008 0.00039 2.06442 A18 2.05841 -0.00025 -0.00092 0.00028 -0.00064 2.05778 A19 2.08715 0.00004 0.00014 -0.00023 -0.00008 2.08707 A20 2.08115 -0.00004 -0.00045 0.00039 -0.00006 2.08109 A21 2.11484 -0.00000 0.00032 -0.00017 0.00014 2.11499 A22 2.09105 -0.00007 -0.00043 0.00043 -0.00001 2.09104 A23 2.13023 -0.00002 0.00019 -0.00036 -0.00016 2.13006 A24 2.06188 0.00008 0.00024 -0.00008 0.00016 2.06204 A25 2.06495 -0.00001 0.00010 -0.00027 -0.00014 2.06481 A26 1.95581 0.00003 0.00530 -0.00655 -0.00120 1.95460 A27 1.81871 0.00030 -0.00558 0.00813 0.00257 1.82128 A28 1.95465 -0.00020 0.00360 -0.00594 -0.00229 1.95236 A29 1.84938 -0.00014 -0.00534 0.00620 0.00089 1.85027 A30 1.78871 0.00008 -0.00019 0.00128 0.00105 1.78975 A31 2.10633 0.00004 0.00061 -0.00055 0.00005 2.10638 A32 2.10629 -0.00007 0.00045 -0.00067 -0.00022 2.10607 A33 2.07051 0.00003 -0.00106 0.00121 0.00016 2.07066 D1 -0.87708 -0.00044 -0.01026 -0.00055 -0.01080 -0.88788 D2 2.25465 0.00040 0.00189 0.01205 0.01393 2.26857 D3 1.21034 -0.00041 -0.01125 0.00049 -0.01074 1.19959 D4 -1.94112 0.00043 0.00090 0.01310 0.01398 -1.92714 D5 -2.98697 -0.00039 -0.01050 -0.00026 -0.01075 -2.99772 D6 0.14476 0.00045 0.00164 0.01234 0.01398 0.15873 D7 -3.10769 0.00036 0.00839 0.00187 0.01028 -3.09741 D8 -0.00464 0.00033 0.00455 0.00618 0.01073 0.00609 D9 0.04363 -0.00047 -0.00356 -0.01053 -0.01410 0.02953 D10 -3.13650 -0.00050 -0.00740 -0.00623 -0.01364 3.13304 D11 3.10310 0.00002 -0.01185 0.01430 0.00245 3.10555 D12 -0.04929 0.00003 -0.01068 0.01321 0.00253 -0.04676 D13 -0.00012 0.00005 -0.00798 0.00997 0.00199 0.00186 D14 3.13067 0.00006 -0.00681 0.00888 0.00207 3.13274 D15 3.13775 0.00003 0.00019 0.00011 0.00030 3.13806 D16 0.00418 0.00002 0.00015 0.00039 0.00054 0.00471 D17 0.00620 0.00001 -0.00090 0.00113 0.00023 0.00643 D18 -3.12738 -0.00000 -0.00094 0.00140 0.00046 -3.12692 D19 3.13445 0.00003 0.00133 -0.00168 -0.00035 3.13410 D20 0.00387 0.00007 0.00144 0.00008 0.00152 0.00539 D21 -0.01796 0.00004 0.00250 -0.00278 -0.00027 -0.01823 D22 3.13464 0.00008 0.00262 -0.00101 0.00160 3.13624 D23 -0.00269 -0.00002 0.00146 -0.00165 -0.00019 -0.00288 D24 -3.13514 -0.00004 -0.00040 -0.00017 -0.00058 -3.13572 D25 3.13091 -0.00000 0.00150 -0.00192 -0.00042 3.13049 D26 -0.00154 -0.00002 -0.00036 -0.00045 -0.00081 -0.00234 D27 0.01094 -0.00004 -0.00355 0.00373 0.00019 0.01113 D28 -3.13853 -0.00007 -0.00396 0.00216 -0.00180 -3.14033 D29 -3.13998 -0.00002 -0.00165 0.00224 0.00058 -3.13940 D30 -0.00626 -0.00005 -0.00206 0.00066 -0.00140 -0.00767 D31 -0.02222 0.00009 0.00506 -0.00530 -0.00023 -0.02245 D32 2.29267 -0.00020 0.01678 -0.02199 -0.00523 2.28743 D33 -2.06940 0.00006 0.01580 -0.01899 -0.00318 -2.07258 D34 3.12695 0.00012 0.00546 -0.00378 0.00168 3.12863 D35 -0.84135 -0.00017 0.01717 -0.02047 -0.00332 -0.84468 D36 1.07976 0.00008 0.01619 -0.01747 -0.00127 1.07849 D37 0.02603 -0.00010 -0.00456 0.00483 0.00028 0.02631 D38 -3.12634 -0.00013 -0.00465 0.00309 -0.00156 -3.12790 D39 -2.28936 0.00009 -0.01700 0.02179 0.00480 -2.28456 D40 0.84145 0.00006 -0.01710 0.02005 0.00296 0.84441 D41 2.05688 0.00017 -0.01551 0.01967 0.00414 2.06102 D42 -1.09550 0.00014 -0.01561 0.01793 0.00231 -1.09319 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.020888 0.001800 NO RMS Displacement 0.004897 0.001200 NO Predicted change in Energy=-3.542311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020011 -0.010024 -0.002740 2 6 0 0.005332 0.031530 1.509830 3 7 0 1.264892 -0.006986 2.089712 4 6 0 1.564442 -0.032164 3.448707 5 6 0 2.936448 -0.116195 3.819042 6 6 0 3.387221 -0.146132 5.151013 7 6 0 2.478168 -0.089457 6.173859 8 6 0 1.040300 -0.012136 5.871076 9 6 0 0.626297 0.030732 4.461609 10 1 0 -0.427577 0.100505 4.233239 11 1 0 0.460129 -0.743975 6.444802 12 35 0 0.450722 1.748761 6.680455 13 1 0 2.781366 -0.108574 7.214649 14 1 0 4.451027 -0.205547 5.348553 15 1 0 3.682202 -0.152048 3.028550 16 1 0 2.055093 -0.052564 1.457839 17 8 0 -1.021092 0.078552 2.176268 18 1 0 0.700664 0.741416 -0.416767 19 1 0 0.355446 -0.994282 -0.349793 20 1 0 -0.990929 0.171822 -0.367430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513211 0.000000 3 N 2.434767 1.387169 0.000000 4 C 3.781302 2.488800 1.391845 0.000000 5 C 4.808627 3.734397 2.407614 1.423590 0.000000 6 C 6.157743 4.972620 3.727628 2.496669 1.406499 7 C 6.648249 5.280409 4.261349 2.874827 2.399145 8 C 5.961771 4.482582 3.788032 2.478507 2.795898 9 C 4.505514 3.016389 2.456649 1.382043 2.402348 10 H 4.260994 2.758465 2.733261 2.145048 3.396348 11 H 6.504089 5.016193 4.489722 3.271508 3.663451 12 Br 6.924155 5.466500 4.982012 3.854382 4.224284 13 H 7.728227 6.345940 5.345558 3.958416 3.399155 14 H 6.950430 5.878453 4.561900 3.460036 2.154377 15 H 4.756105 3.982410 2.597277 2.162363 1.087342 16 H 2.505327 2.052145 1.012797 2.050539 2.521134 17 O 2.416571 1.224703 2.289221 2.883807 4.289376 18 H 1.095158 2.167764 2.675985 4.035645 4.865830 19 H 1.096233 2.152456 2.784426 4.100725 4.981144 20 H 1.089984 2.129864 3.340396 4.597220 5.747503 6 7 8 9 10 6 C 0.000000 7 C 1.369599 0.000000 8 C 2.458552 1.471434 0.000000 9 C 2.851186 2.525009 1.469637 0.000000 10 H 3.931389 3.499349 2.202240 1.080588 0.000000 11 H 3.255637 2.138758 1.096060 2.135611 2.528275 12 Br 3.814818 2.783204 2.025699 2.811712 3.078477 13 H 2.151061 1.084222 2.201317 3.498993 4.385183 14 H 1.083622 2.141677 3.455936 3.933327 5.013818 15 H 2.142872 3.368469 3.883191 3.380181 4.290145 16 H 3.927194 4.735103 4.528587 3.327317 3.726920 17 O 5.322857 5.315428 4.231922 2.817616 2.140998 18 H 6.245439 6.876498 6.341937 4.930432 4.827655 19 H 6.337972 6.919732 6.335049 4.926825 4.776596 20 H 7.051419 7.408870 6.563436 5.094600 4.635581 11 12 13 14 15 11 H 0.000000 12 Br 2.503868 0.000000 13 H 2.526765 3.027698 0.000000 14 H 4.173600 4.647120 2.505890 0.000000 15 H 4.733171 5.233732 4.282151 2.444661 0.000000 16 H 5.281265 5.752782 5.802712 4.571822 2.263739 17 O 4.592487 5.024294 6.314980 6.331524 4.785450 18 H 7.024626 7.172711 7.955521 6.942686 4.643066 19 H 6.800009 7.547036 7.993143 7.061659 4.815586 20 H 7.025009 7.364630 8.473296 7.901251 5.785821 16 17 18 19 20 16 H 0.000000 17 O 3.161685 0.000000 18 H 2.445206 3.182399 0.000000 19 H 2.653896 3.070311 1.770963 0.000000 20 H 3.558119 2.545587 1.785597 1.781245 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.524776 -0.574248 -0.331712 2 6 0 3.057841 -0.627536 0.035808 3 7 0 2.361477 0.539432 -0.242579 4 6 0 1.022013 0.804059 0.027686 5 6 0 0.525494 2.095589 -0.307021 6 6 0 -0.804336 2.501886 -0.095560 7 6 0 -1.698705 1.625926 0.459955 8 6 0 -1.258095 0.275222 0.842816 9 6 0 0.139134 -0.100975 0.585791 10 1 0 0.465183 -1.095934 0.853033 11 1 0 -1.570267 0.014802 1.860695 12 35 0 -2.388367 -0.962814 -0.294377 13 1 0 -2.733144 1.896547 0.639509 14 1 0 -1.104264 3.502475 -0.383836 15 1 0 1.209791 2.809315 -0.759397 16 1 0 2.889945 1.295416 -0.660872 17 8 0 2.523123 -1.602382 0.549277 18 1 0 4.666608 -0.231287 -1.362068 19 1 0 5.054257 0.121536 0.329545 20 1 0 4.950700 -1.570893 -0.216159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4023557 0.4238335 0.3420587 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.8772184751 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.524776 -0.574248 -0.331712 2 C 2 1.9255 1.100 3.057841 -0.627536 0.035808 3 N 3 1.8300 1.100 2.361477 0.539432 -0.242579 4 C 4 1.9255 1.100 1.022013 0.804059 0.027686 5 C 5 1.9255 1.100 0.525494 2.095589 -0.307021 6 C 6 1.9255 1.100 -0.804336 2.501886 -0.095560 7 C 7 1.9255 1.100 -1.698705 1.625926 0.459955 8 C 8 1.9255 1.100 -1.258095 0.275222 0.842816 9 C 9 1.9255 1.100 0.139134 -0.100975 0.585791 10 H 10 1.4430 1.100 0.465183 -1.095934 0.853033 11 H 11 1.4430 1.100 -1.570267 0.014802 1.860695 12 Br 12 2.0945 1.100 -2.388367 -0.962814 -0.294377 13 H 13 1.4430 1.100 -2.733144 1.896547 0.639509 14 H 14 1.4430 1.100 -1.104264 3.502475 -0.383836 15 H 15 1.4430 1.100 1.209791 2.809315 -0.759397 16 H 16 1.4430 1.100 2.889945 1.295416 -0.660872 17 O 17 1.7500 1.100 2.523123 -1.602382 0.549277 18 H 18 1.4430 1.100 4.666608 -0.231287 -1.362068 19 H 19 1.4430 1.100 5.054257 0.121536 0.329545 20 H 20 1.4430 1.100 4.950700 -1.570893 -0.216159 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000061 0.000429 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1781 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1781 1649. Error on total polarization charges = 0.00730 SCF Done: E(RB3LYP) = -3011.74772683 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000554286 0.000264318 0.000356304 2 6 -0.003079241 -0.000350650 -0.000278622 3 7 0.001605075 -0.000054085 0.001378328 4 6 0.000233156 0.000032496 -0.001357721 5 6 -0.000409291 0.000044079 0.000001491 6 6 -0.000084882 -0.000051475 0.000285530 7 6 0.000246531 -0.000144259 -0.000100745 8 6 0.000077275 0.000531312 0.000102033 9 6 -0.000199876 -0.000052985 0.000631547 10 1 0.000123012 0.000037944 0.000010470 11 1 -0.000020353 -0.000146525 -0.000096630 12 35 -0.000056309 -0.000115510 -0.000088672 13 1 -0.000008727 -0.000003074 -0.000055496 14 1 -0.000054213 -0.000025223 -0.000017000 15 1 0.000045357 -0.000024579 0.000044020 16 1 -0.000067250 -0.000008666 -0.000061713 17 8 0.001322765 0.000111429 -0.000761055 18 1 -0.000050411 -0.000098755 0.000023392 19 1 -0.000078796 0.000037320 0.000062609 20 1 -0.000098106 0.000016888 -0.000078070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079241 RMS 0.000579239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594715 RMS 0.000274727 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.85D-05 DEPred=-3.54D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 2.5227D-01 1.2454D-01 Trust test= 1.09D+00 RLast= 4.15D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00368 0.00677 0.01555 0.01571 0.01674 Eigenvalues --- 0.01713 0.01750 0.01868 0.01894 0.02005 Eigenvalues --- 0.02045 0.02248 0.03502 0.04128 0.07149 Eigenvalues --- 0.07210 0.07488 0.12256 0.12781 0.15820 Eigenvalues --- 0.15995 0.15999 0.15999 0.16001 0.16031 Eigenvalues --- 0.16163 0.16553 0.17330 0.22005 0.22334 Eigenvalues --- 0.23071 0.23930 0.25104 0.26504 0.31499 Eigenvalues --- 0.34040 0.34077 0.34200 0.34331 0.34709 Eigenvalues --- 0.34861 0.34973 0.35388 0.35419 0.35723 Eigenvalues --- 0.36325 0.41428 0.42971 0.45420 0.45521 Eigenvalues --- 0.47764 0.53032 0.57092 0.97668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.71645193D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44228 -0.10245 -0.45162 0.11179 Iteration 1 RMS(Cart)= 0.00566074 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85955 -0.00037 -0.00024 -0.00063 -0.00086 2.85869 R2 2.06955 -0.00011 0.00003 -0.00022 -0.00019 2.06935 R3 2.07158 -0.00008 -0.00001 -0.00006 -0.00008 2.07150 R4 2.05977 0.00012 -0.00005 0.00028 0.00023 2.06001 R5 2.62137 0.00159 -0.00091 0.00433 0.00342 2.62479 R6 2.31435 -0.00152 0.00052 -0.00191 -0.00139 2.31296 R7 2.63021 -0.00066 0.00050 -0.00131 -0.00081 2.62940 R8 1.91391 -0.00001 0.00006 -0.00008 -0.00002 1.91389 R9 2.69020 -0.00020 -0.00025 -0.00024 -0.00049 2.68971 R10 2.61168 0.00047 -0.00022 0.00146 0.00124 2.61292 R11 2.65790 0.00013 -0.00005 0.00049 0.00043 2.65833 R12 2.05478 0.00000 -0.00000 0.00012 0.00012 2.05489 R13 2.58817 -0.00029 -0.00006 -0.00030 -0.00036 2.58781 R14 2.04775 -0.00005 -0.00002 0.00001 -0.00001 2.04774 R15 2.78061 0.00001 0.00003 -0.00010 -0.00006 2.78054 R16 2.04888 -0.00006 -0.00003 0.00001 -0.00002 2.04886 R17 2.77721 -0.00007 0.00014 -0.00016 -0.00001 2.77720 R18 2.07125 0.00006 0.00064 0.00007 0.00071 2.07197 R19 3.82802 -0.00013 -0.00247 -0.00084 -0.00331 3.82471 R20 2.04202 -0.00012 -0.00002 -0.00006 -0.00007 2.04194 A1 1.94451 0.00004 0.00053 0.00003 0.00056 1.94508 A2 1.92205 -0.00008 0.00011 -0.00010 0.00001 1.92206 A3 1.89744 0.00005 -0.00104 0.00080 -0.00023 1.89720 A4 1.88199 0.00002 0.00001 0.00016 0.00017 1.88217 A5 1.91291 -0.00002 0.00026 -0.00021 0.00006 1.91296 A6 1.90463 -0.00002 0.00014 -0.00073 -0.00059 1.90404 A7 1.99137 -0.00055 0.00053 -0.00131 -0.00079 1.99058 A8 2.15690 0.00037 -0.00095 0.00209 0.00114 2.15803 A9 2.13482 0.00018 0.00045 -0.00077 -0.00033 2.13449 A10 2.21942 0.00043 -0.00030 0.00113 0.00082 2.22024 A11 2.03631 -0.00030 0.00076 -0.00147 -0.00072 2.03560 A12 2.02688 -0.00013 -0.00038 0.00038 -0.00000 2.02687 A13 2.05160 -0.00004 -0.00027 0.00069 0.00042 2.05202 A14 2.17571 0.00037 -0.00017 0.00084 0.00066 2.17637 A15 2.05583 -0.00033 0.00043 -0.00152 -0.00109 2.05475 A16 2.16096 0.00019 -0.00017 0.00083 0.00066 2.16161 A17 2.06442 -0.00003 0.00009 -0.00007 0.00002 2.06444 A18 2.05778 -0.00016 0.00008 -0.00076 -0.00068 2.05710 A19 2.08707 0.00008 -0.00012 0.00029 0.00017 2.08724 A20 2.08109 -0.00005 0.00017 -0.00021 -0.00005 2.08104 A21 2.11499 -0.00003 -0.00005 -0.00007 -0.00012 2.11486 A22 2.09104 -0.00007 0.00021 -0.00055 -0.00033 2.09071 A23 2.13006 0.00002 -0.00019 0.00025 0.00006 2.13012 A24 2.06204 0.00005 -0.00003 0.00029 0.00026 2.06230 A25 2.06481 0.00004 -0.00015 0.00028 0.00011 2.06492 A26 1.95460 -0.00001 -0.00303 0.00048 -0.00259 1.95201 A27 1.82128 0.00018 0.00389 0.00022 0.00410 1.82538 A28 1.95236 -0.00011 -0.00286 -0.00032 -0.00322 1.94914 A29 1.85027 -0.00010 0.00287 -0.00087 0.00198 1.85225 A30 1.78975 0.00002 0.00070 0.00012 0.00084 1.79060 A31 2.10638 0.00010 -0.00026 0.00066 0.00042 2.10680 A32 2.10607 -0.00006 -0.00030 -0.00042 -0.00073 2.10534 A33 2.07066 -0.00004 0.00055 -0.00025 0.00029 2.07096 D1 -0.88788 0.00011 0.00312 0.00195 0.00507 -0.88281 D2 2.26857 -0.00004 0.00282 0.00141 0.00423 2.27280 D3 1.19959 0.00011 0.00355 0.00211 0.00565 1.20525 D4 -1.92714 -0.00004 0.00324 0.00157 0.00481 -1.92233 D5 -2.99772 0.00007 0.00315 0.00165 0.00480 -2.99292 D6 0.15873 -0.00009 0.00284 0.00111 0.00396 0.16269 D7 -3.09741 -0.00012 -0.00220 -0.00202 -0.00423 -3.10163 D8 0.00609 -0.00007 0.00014 -0.00082 -0.00068 0.00541 D9 0.02953 0.00003 -0.00192 -0.00146 -0.00338 0.02615 D10 3.13304 0.00008 0.00042 -0.00026 0.00016 3.13320 D11 3.10555 0.00004 0.00671 0.00032 0.00703 3.11258 D12 -0.04676 0.00005 0.00628 0.00054 0.00682 -0.03995 D13 0.00186 -0.00001 0.00435 -0.00084 0.00351 0.00538 D14 3.13274 0.00001 0.00392 -0.00062 0.00330 3.13604 D15 3.13806 0.00003 0.00015 0.00033 0.00048 3.13853 D16 0.00471 0.00001 0.00029 -0.00007 0.00022 0.00493 D17 0.00643 0.00002 0.00056 0.00011 0.00066 0.00709 D18 -3.12692 -0.00001 0.00070 -0.00029 0.00041 -3.12651 D19 3.13410 0.00000 -0.00079 -0.00068 -0.00147 3.13263 D20 0.00539 0.00002 0.00017 -0.00036 -0.00019 0.00520 D21 -0.01823 0.00002 -0.00123 -0.00044 -0.00168 -0.01991 D22 3.13624 0.00003 -0.00027 -0.00012 -0.00039 3.13585 D23 -0.00288 -0.00002 -0.00079 0.00015 -0.00064 -0.00352 D24 -3.13572 -0.00002 -0.00017 -0.00003 -0.00020 -3.13592 D25 3.13049 0.00000 -0.00093 0.00055 -0.00038 3.13011 D26 -0.00234 -0.00000 -0.00031 0.00037 0.00005 -0.00229 D27 0.01113 -0.00001 0.00166 -0.00007 0.00159 0.01272 D28 -3.14033 -0.00001 0.00075 -0.00037 0.00038 -3.13994 D29 -3.13940 -0.00001 0.00104 0.00011 0.00115 -3.13825 D30 -0.00767 -0.00001 0.00012 -0.00019 -0.00006 -0.00773 D31 -0.02245 0.00005 -0.00230 -0.00026 -0.00256 -0.02501 D32 2.28743 -0.00010 -0.01029 0.00007 -0.01021 2.27722 D33 -2.07258 0.00002 -0.00870 0.00053 -0.00819 -2.08077 D34 3.12863 0.00005 -0.00143 0.00003 -0.00140 3.12723 D35 -0.84468 -0.00009 -0.00941 0.00035 -0.00905 -0.85372 D36 1.07849 0.00002 -0.00782 0.00081 -0.00702 1.07147 D37 0.02631 -0.00005 0.00209 0.00054 0.00264 0.02895 D38 -3.12790 -0.00006 0.00114 0.00022 0.00137 -3.12654 D39 -2.28456 0.00005 0.01015 -0.00014 0.01000 -2.27456 D40 0.84441 0.00004 0.00920 -0.00045 0.00873 0.85314 D41 2.06102 0.00013 0.00909 0.00034 0.00944 2.07046 D42 -1.09319 0.00012 0.00814 0.00002 0.00817 -1.08502 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.020548 0.001800 NO RMS Displacement 0.005660 0.001200 NO Predicted change in Energy=-8.442065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020215 -0.008918 -0.003448 2 6 0 0.003808 0.032616 1.508647 3 7 0 1.264539 -0.011858 2.089888 4 6 0 1.564483 -0.033886 3.448414 5 6 0 2.936252 -0.116445 3.818966 6 6 0 3.387859 -0.143809 5.150952 7 6 0 2.479692 -0.085143 6.174217 8 6 0 1.041624 -0.010416 5.871900 9 6 0 0.626907 0.031043 4.462608 10 1 0 -0.427002 0.100203 4.234396 11 1 0 0.466019 -0.749308 6.441893 12 35 0 0.439848 1.741792 6.686759 13 1 0 2.783614 -0.101898 7.214823 14 1 0 4.451802 -0.202454 5.347947 15 1 0 3.682150 -0.153517 3.028581 16 1 0 2.054335 -0.061658 1.457841 17 8 0 -1.021830 0.085183 2.174525 18 1 0 0.708491 0.735680 -0.416963 19 1 0 0.346004 -0.996495 -0.350130 20 1 0 -0.988650 0.182520 -0.369340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512754 0.000000 3 N 2.435242 1.388978 0.000000 4 C 3.781631 2.490547 1.391418 0.000000 5 C 4.808916 3.736177 2.407338 1.423332 0.000000 6 C 6.158495 4.974868 3.727736 2.497082 1.406729 7 C 6.649690 5.283125 4.261891 2.875802 2.399299 8 C 5.963472 4.485186 3.788577 2.479359 2.795603 9 C 4.507252 3.018963 2.457278 1.382699 2.401896 10 H 4.262773 2.760412 2.733639 2.145172 3.395732 11 H 6.503025 5.016170 4.485690 3.267930 3.658184 12 Br 6.928200 5.470307 4.988650 3.860663 4.231940 13 H 7.729712 6.348689 5.346088 3.959387 3.399317 14 H 6.950816 5.880488 4.561790 3.460239 2.154547 15 H 4.756456 3.984350 2.597317 2.162194 1.087403 16 H 2.505152 2.053321 1.012789 2.050148 2.521049 17 O 2.416253 1.223965 2.289992 2.885479 4.290834 18 H 1.095055 2.167684 2.674379 4.033125 4.861289 19 H 1.096191 2.152027 2.786916 4.103686 4.986505 20 H 1.090108 2.129385 3.341024 4.597887 5.747707 6 7 8 9 10 6 C 0.000000 7 C 1.369408 0.000000 8 C 2.458125 1.471401 0.000000 9 C 2.850833 2.525058 1.469631 0.000000 10 H 3.931003 3.499447 2.202389 1.080549 0.000000 11 H 3.251201 2.137205 1.096437 2.133636 2.528280 12 Br 3.821644 2.785921 2.023947 2.812206 3.075765 13 H 2.150914 1.084210 2.201440 3.499107 4.385412 14 H 1.083615 2.141425 3.455535 3.932960 5.013415 15 H 2.142699 3.368323 3.882952 3.380090 4.289929 16 H 3.927354 4.735576 4.529032 3.327878 3.727263 17 O 5.325121 5.318572 4.235277 2.820742 2.144089 18 H 6.241330 6.874195 6.341723 4.930860 4.829940 19 H 6.343647 6.924614 6.337973 4.929217 4.776836 20 H 7.052230 7.410747 6.565997 5.097125 4.638600 11 12 13 14 15 11 H 0.000000 12 Br 2.503243 0.000000 13 H 2.527411 3.028413 0.000000 14 H 4.169201 4.654921 2.505632 0.000000 15 H 4.727490 5.242803 4.281898 2.444221 0.000000 16 H 5.276020 5.761995 5.803129 4.571718 2.263945 17 O 4.595704 5.024054 6.318307 6.333561 4.786838 18 H 7.021958 7.179646 7.953102 6.937338 4.637359 19 H 6.797578 7.551479 7.998172 7.067967 4.822465 20 H 7.026895 7.366171 8.475281 7.901525 5.785772 16 17 18 19 20 16 H 0.000000 17 O 3.161960 0.000000 18 H 2.441707 3.183233 0.000000 19 H 2.657268 3.068367 1.770959 0.000000 20 H 3.557804 2.545942 1.785650 1.780940 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.525926 -0.577916 -0.329778 2 6 0 3.058964 -0.631363 0.035722 3 7 0 2.364738 0.540530 -0.236263 4 6 0 1.024877 0.805743 0.029220 5 6 0 0.530277 2.097873 -0.304913 6 6 0 -0.800025 2.505479 -0.097458 7 6 0 -1.697578 1.629774 0.452833 8 6 0 -1.259397 0.278475 0.836250 9 6 0 0.137953 -0.099378 0.582370 10 1 0 0.462096 -1.095142 0.848777 11 1 0 -1.568898 0.023479 1.856721 12 35 0 -2.391423 -0.963631 -0.291603 13 1 0 -2.732381 1.901317 0.628781 14 1 0 -1.097680 3.506914 -0.385123 15 1 0 1.216540 2.812092 -0.753668 16 1 0 2.896222 1.297822 -0.648302 17 8 0 2.521104 -1.607843 0.540979 18 1 0 4.670232 -0.223458 -1.355781 19 1 0 5.056849 0.108147 0.340351 20 1 0 4.948851 -1.577176 -0.225133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4004945 0.4235336 0.3414492 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.5925815758 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.525926 -0.577916 -0.329778 2 C 2 1.9255 1.100 3.058964 -0.631363 0.035722 3 N 3 1.8300 1.100 2.364738 0.540530 -0.236263 4 C 4 1.9255 1.100 1.024877 0.805743 0.029220 5 C 5 1.9255 1.100 0.530277 2.097873 -0.304913 6 C 6 1.9255 1.100 -0.800025 2.505479 -0.097458 7 C 7 1.9255 1.100 -1.697578 1.629774 0.452833 8 C 8 1.9255 1.100 -1.259397 0.278475 0.836250 9 C 9 1.9255 1.100 0.137953 -0.099378 0.582370 10 H 10 1.4430 1.100 0.462096 -1.095142 0.848777 11 H 11 1.4430 1.100 -1.568898 0.023479 1.856721 12 Br 12 2.0945 1.100 -2.391423 -0.963631 -0.291603 13 H 13 1.4430 1.100 -2.732381 1.901317 0.628781 14 H 14 1.4430 1.100 -1.097680 3.506914 -0.385123 15 H 15 1.4430 1.100 1.216540 2.812092 -0.753668 16 H 16 1.4430 1.100 2.896222 1.297822 -0.648302 17 O 17 1.7500 1.100 2.521104 -1.607843 0.540979 18 H 18 1.4430 1.100 4.670232 -0.223458 -1.355781 19 H 19 1.4430 1.100 5.056849 0.108147 0.340351 20 H 20 1.4430 1.100 4.948851 -1.577176 -0.225133 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000084 0.000029 0.000438 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Inv3: Mode=1 IEnd= 9590832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1438 852. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 938 374. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74774240 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000333929 0.000201897 0.000153428 2 6 -0.001442767 -0.000296919 0.000047613 3 7 0.000708002 0.000001481 0.000797167 4 6 -0.000122610 0.000022206 -0.000810409 5 6 -0.000104721 -0.000010258 -0.000002124 6 6 -0.000108957 -0.000029875 0.000207792 7 6 0.000216607 -0.000122236 -0.000085738 8 6 -0.000011093 0.000274802 0.000042145 9 6 0.000057668 -0.000054029 0.000057361 10 1 0.000048351 0.000027019 0.000059501 11 1 -0.000000541 -0.000048815 -0.000057814 12 35 -0.000070152 0.000005216 -0.000011780 13 1 -0.000028597 -0.000002959 -0.000045752 14 1 -0.000041623 -0.000026572 -0.000044043 15 1 0.000006984 -0.000024893 0.000047009 16 1 -0.000059432 0.000013214 -0.000052099 17 8 0.000709116 0.000112895 -0.000322347 18 1 -0.000016390 -0.000066849 0.000028046 19 1 -0.000038555 0.000008016 0.000065147 20 1 -0.000035218 0.000016661 -0.000073103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442767 RMS 0.000290164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762248 RMS 0.000140776 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.56D-05 DEPred=-8.44D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 2.5227D-01 9.5983D-02 Trust test= 1.84D+00 RLast= 3.20D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00270 0.00681 0.01564 0.01572 0.01666 Eigenvalues --- 0.01718 0.01752 0.01870 0.01894 0.02006 Eigenvalues --- 0.02045 0.02248 0.03444 0.04159 0.07153 Eigenvalues --- 0.07306 0.07473 0.12160 0.12885 0.15794 Eigenvalues --- 0.15997 0.15999 0.16002 0.16004 0.16082 Eigenvalues --- 0.16223 0.16938 0.17107 0.20913 0.22062 Eigenvalues --- 0.22475 0.23191 0.24596 0.26101 0.31242 Eigenvalues --- 0.34053 0.34074 0.34092 0.34340 0.34672 Eigenvalues --- 0.34951 0.35074 0.35397 0.35407 0.35577 Eigenvalues --- 0.36370 0.41121 0.42164 0.43658 0.45521 Eigenvalues --- 0.45700 0.50803 0.63771 0.91821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.24237152D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01886 -0.76061 -0.07951 -0.30541 0.12667 Iteration 1 RMS(Cart)= 0.00848103 RMS(Int)= 0.00005406 Iteration 2 RMS(Cart)= 0.00005668 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85869 -0.00018 -0.00120 0.00038 -0.00081 2.85788 R2 2.06935 -0.00007 -0.00025 -0.00004 -0.00029 2.06907 R3 2.07150 -0.00004 -0.00013 0.00008 -0.00005 2.07145 R4 2.06001 0.00006 0.00026 -0.00002 0.00024 2.06025 R5 2.62479 0.00050 0.00323 -0.00086 0.00237 2.62716 R6 2.31296 -0.00076 -0.00129 -0.00005 -0.00134 2.31162 R7 2.62940 -0.00067 -0.00086 -0.00085 -0.00171 2.62769 R8 1.91389 -0.00002 0.00002 -0.00007 -0.00005 1.91384 R9 2.68971 -0.00006 -0.00068 0.00034 -0.00035 2.68936 R10 2.61292 0.00002 0.00109 -0.00046 0.00064 2.61356 R11 2.65833 0.00004 0.00037 0.00008 0.00044 2.65878 R12 2.05489 -0.00003 0.00009 -0.00009 -0.00000 2.05489 R13 2.58781 -0.00020 -0.00049 -0.00009 -0.00058 2.58723 R14 2.04774 -0.00005 -0.00007 -0.00002 -0.00009 2.04765 R15 2.78054 0.00004 -0.00001 0.00009 0.00008 2.78063 R16 2.04886 -0.00005 -0.00009 -0.00002 -0.00012 2.04874 R17 2.77720 -0.00005 -0.00001 0.00004 0.00003 2.77724 R18 2.07197 0.00001 0.00099 -0.00011 0.00087 2.07284 R19 3.82471 0.00001 -0.00427 0.00057 -0.00370 3.82101 R20 2.04194 -0.00006 -0.00014 0.00002 -0.00012 2.04182 A1 1.94508 0.00000 0.00079 -0.00044 0.00036 1.94544 A2 1.92206 -0.00010 0.00003 -0.00070 -0.00067 1.92139 A3 1.89720 0.00009 -0.00078 0.00135 0.00057 1.89777 A4 1.88217 0.00003 0.00018 -0.00006 0.00012 1.88229 A5 1.91296 -0.00001 0.00025 -0.00003 0.00022 1.91319 A6 1.90404 -0.00001 -0.00049 -0.00014 -0.00063 1.90341 A7 1.99058 -0.00043 -0.00093 -0.00084 -0.00178 1.98880 A8 2.15803 0.00035 0.00093 0.00095 0.00187 2.15991 A9 2.13449 0.00008 0.00004 -0.00011 -0.00008 2.13441 A10 2.22024 0.00007 0.00072 -0.00032 0.00039 2.22064 A11 2.03560 -0.00011 -0.00040 -0.00038 -0.00078 2.03481 A12 2.02687 0.00004 -0.00018 0.00070 0.00052 2.02739 A13 2.05202 0.00006 0.00030 0.00036 0.00066 2.05268 A14 2.17637 0.00007 0.00062 -0.00024 0.00038 2.17675 A15 2.05475 -0.00013 -0.00092 -0.00012 -0.00104 2.05371 A16 2.16161 0.00006 0.00062 -0.00013 0.00049 2.16210 A17 2.06444 0.00001 0.00011 0.00004 0.00015 2.06459 A18 2.05710 -0.00007 -0.00073 0.00009 -0.00064 2.05646 A19 2.08724 0.00004 0.00011 0.00019 0.00030 2.08754 A20 2.08104 -0.00006 0.00001 -0.00048 -0.00047 2.08058 A21 2.11486 0.00002 -0.00013 0.00029 0.00016 2.11502 A22 2.09071 -0.00004 -0.00024 -0.00015 -0.00039 2.09033 A23 2.13012 0.00003 -0.00004 0.00029 0.00025 2.13038 A24 2.06230 0.00001 0.00026 -0.00014 0.00012 2.06242 A25 2.06492 -0.00001 0.00002 -0.00005 -0.00005 2.06486 A26 1.95201 -0.00001 -0.00401 -0.00002 -0.00408 1.94793 A27 1.82538 0.00014 0.00605 0.00032 0.00635 1.83172 A28 1.94914 -0.00005 -0.00471 0.00027 -0.00449 1.94465 A29 1.85225 -0.00005 0.00328 -0.00001 0.00324 1.85549 A30 1.79060 -0.00001 0.00127 -0.00059 0.00071 1.79131 A31 2.10680 0.00008 0.00032 0.00027 0.00060 2.10740 A32 2.10534 0.00001 -0.00088 0.00061 -0.00027 2.10507 A33 2.07096 -0.00009 0.00053 -0.00087 -0.00035 2.07061 D1 -0.88281 0.00009 0.00678 0.00153 0.00831 -0.87450 D2 2.27280 -0.00002 0.00563 0.00142 0.00705 2.27985 D3 1.20525 0.00007 0.00754 0.00072 0.00826 1.21350 D4 -1.92233 -0.00004 0.00639 0.00061 0.00699 -1.91533 D5 -2.99292 0.00005 0.00648 0.00095 0.00744 -2.98549 D6 0.16269 -0.00006 0.00533 0.00084 0.00617 0.16886 D7 -3.10163 -0.00007 -0.00548 0.00119 -0.00429 -3.10592 D8 0.00541 -0.00004 -0.00073 0.00139 0.00066 0.00607 D9 0.02615 0.00004 -0.00434 0.00131 -0.00303 0.02312 D10 3.13320 0.00007 0.00041 0.00151 0.00192 3.13512 D11 3.11258 0.00002 0.01018 -0.00024 0.00994 3.12252 D12 -0.03995 0.00003 0.00982 -0.00028 0.00954 -0.03041 D13 0.00538 -0.00001 0.00546 -0.00042 0.00503 0.01041 D14 3.13604 0.00000 0.00509 -0.00046 0.00463 3.14067 D15 3.13853 0.00001 0.00061 -0.00052 0.00009 3.13862 D16 0.00493 0.00001 0.00043 -0.00033 0.00010 0.00503 D17 0.00709 0.00000 0.00094 -0.00048 0.00045 0.00755 D18 -3.12651 -0.00001 0.00076 -0.00029 0.00047 -3.12604 D19 3.13263 0.00001 -0.00186 0.00059 -0.00128 3.13135 D20 0.00520 0.00002 0.00005 0.00008 0.00013 0.00533 D21 -0.01991 0.00002 -0.00222 0.00055 -0.00167 -0.02158 D22 3.13585 0.00003 -0.00031 0.00005 -0.00026 3.13559 D23 -0.00352 -0.00001 -0.00101 0.00020 -0.00080 -0.00433 D24 -3.13592 -0.00001 -0.00036 0.00029 -0.00007 -3.13599 D25 3.13011 -0.00000 -0.00083 0.00001 -0.00081 3.12930 D26 -0.00229 -0.00000 -0.00018 0.00010 -0.00008 -0.00237 D27 0.01272 -0.00001 0.00231 -0.00000 0.00230 0.01503 D28 -3.13994 -0.00001 0.00047 0.00031 0.00078 -3.13916 D29 -3.13825 -0.00001 0.00165 -0.00010 0.00155 -3.13670 D30 -0.00773 -0.00001 -0.00019 0.00022 0.00003 -0.00770 D31 -0.02501 0.00004 -0.00353 0.00009 -0.00344 -0.02845 D32 2.27722 -0.00005 -0.01515 0.00042 -0.01471 2.26251 D33 -2.08077 0.00000 -0.01219 -0.00011 -0.01232 -2.09309 D34 3.12723 0.00003 -0.00176 -0.00022 -0.00198 3.12525 D35 -0.85372 -0.00006 -0.01338 0.00012 -0.01325 -0.86697 D36 1.07147 0.00000 -0.01042 -0.00041 -0.01086 1.06061 D37 0.02895 -0.00004 0.00353 -0.00037 0.00316 0.03210 D38 -3.12654 -0.00005 0.00164 0.00013 0.00177 -3.12476 D39 -2.27456 0.00003 0.01482 -0.00058 0.01423 -2.26033 D40 0.85314 0.00003 0.01293 -0.00007 0.01284 0.86599 D41 2.07046 0.00009 0.01373 0.00000 0.01374 2.08420 D42 -1.08502 0.00009 0.01184 0.00051 0.01236 -1.07267 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.032695 0.001800 NO RMS Displacement 0.008480 0.001200 NO Predicted change in Energy=-6.222169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020705 -0.007816 -0.003035 2 6 0 0.002317 0.035215 1.508564 3 7 0 1.263986 -0.017918 2.090035 4 6 0 1.564654 -0.036251 3.447531 5 6 0 2.936304 -0.116872 3.818238 6 6 0 3.388657 -0.140609 5.150289 7 6 0 2.481518 -0.079141 6.173891 8 6 0 1.043126 -0.008132 5.872003 9 6 0 0.627889 0.031059 4.462779 10 1 0 -0.426163 0.099162 4.235216 11 1 0 0.474444 -0.757216 6.436504 12 35 0 0.422547 1.731180 6.695488 13 1 0 2.786041 -0.092342 7.214307 14 1 0 4.452780 -0.198059 5.346402 15 1 0 3.682347 -0.155381 3.028062 16 1 0 2.052747 -0.073322 1.457205 17 8 0 -1.022028 0.096989 2.174341 18 1 0 0.720946 0.725485 -0.416250 19 1 0 0.331891 -1.000783 -0.347646 20 1 0 -0.984548 0.197982 -0.371450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512323 0.000000 3 N 2.434500 1.390231 0.000000 4 C 3.780343 2.491104 1.390515 0.000000 5 C 4.807779 3.737112 2.406891 1.423147 0.000000 6 C 6.157718 4.975980 3.727524 2.497452 1.406964 7 C 6.649444 5.284391 4.261926 2.876721 2.399449 8 C 5.963339 4.486063 3.788424 2.480090 2.795335 9 C 4.507070 3.019726 2.457017 1.383036 2.401269 10 H 4.263086 2.760854 2.733517 2.145259 3.395103 11 H 6.498856 5.013526 4.479032 3.262255 3.650494 12 Br 6.932228 5.473305 4.997756 3.870070 4.244153 13 H 7.729441 6.349874 5.346060 3.960245 3.399480 14 H 6.949530 5.881330 4.561226 3.460226 2.154432 15 H 4.755728 3.985953 2.597549 2.162122 1.087402 16 H 2.503156 2.053943 1.012762 2.049636 2.521319 17 O 2.416452 1.223257 2.290452 2.886120 4.291448 18 H 1.094904 2.167443 2.670019 4.027516 4.852656 19 H 1.096165 2.151146 2.788748 4.105289 4.991879 20 H 1.090237 2.129519 3.340872 4.597599 5.746799 6 7 8 9 10 6 C 0.000000 7 C 1.369102 0.000000 8 C 2.457629 1.471445 0.000000 9 C 2.850260 2.525072 1.469650 0.000000 10 H 3.930356 3.499266 2.202134 1.080485 0.000000 11 H 3.244563 2.134735 1.096899 2.130848 2.527874 12 Br 3.832628 2.790821 2.021992 2.813817 3.071926 13 H 2.150731 1.084147 2.201505 3.499108 4.385192 14 H 1.083568 2.141205 3.455152 3.932312 5.012700 15 H 2.142504 3.368093 3.882676 3.379776 4.289740 16 H 3.927856 4.736139 4.529241 3.327851 3.727209 17 O 5.326055 5.319986 4.236580 2.821971 2.145289 18 H 6.233230 6.868551 6.339094 4.929078 4.831591 19 H 6.349096 6.928259 6.338395 4.928743 4.773589 20 H 7.051892 7.411606 6.567698 5.098783 4.641436 11 12 13 14 15 11 H 0.000000 12 Br 2.502375 0.000000 13 H 2.527947 3.029936 0.000000 14 H 4.162708 4.667416 2.505647 0.000000 15 H 4.719144 5.256941 4.281587 2.443377 0.000000 16 H 5.268032 5.775239 5.803646 4.571823 2.264933 17 O 4.597295 5.019775 6.319691 6.334236 4.787867 18 H 7.015654 7.188691 7.947255 6.927314 4.626997 19 H 6.790017 7.554970 8.001953 7.074481 4.830700 20 H 7.027752 7.366969 8.476164 7.900330 5.784588 16 17 18 19 20 16 H 0.000000 17 O 3.161887 0.000000 18 H 2.433438 3.184984 0.000000 19 H 2.660642 3.065717 1.770895 0.000000 20 H 3.555664 2.548069 1.785770 1.780622 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.525998 -0.584512 -0.325508 2 6 0 3.058301 -0.637640 0.035277 3 7 0 2.369508 0.540995 -0.227636 4 6 0 1.029691 0.808153 0.031300 5 6 0 0.538689 2.101668 -0.301994 6 6 0 -0.792097 2.511395 -0.100308 7 6 0 -1.694425 1.636281 0.442298 8 6 0 -1.260219 0.283864 0.826462 9 6 0 0.137338 -0.096460 0.577349 10 1 0 0.457866 -1.093564 0.842856 11 1 0 -1.566100 0.037057 1.850527 12 35 0 -2.395698 -0.964599 -0.287307 13 1 0 -2.729702 1.909175 0.612900 14 1 0 -1.085878 3.514148 -0.387187 15 1 0 1.228072 2.816101 -0.745593 16 1 0 2.906196 1.299305 -0.630897 17 8 0 2.514409 -1.616518 0.527554 18 1 0 4.674929 -0.212074 -1.344293 19 1 0 5.057818 0.086766 0.358692 20 1 0 4.944740 -1.587270 -0.237490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3974363 0.4234103 0.3407301 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.2687935613 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.525998 -0.584512 -0.325508 2 C 2 1.9255 1.100 3.058301 -0.637640 0.035277 3 N 3 1.8300 1.100 2.369508 0.540995 -0.227636 4 C 4 1.9255 1.100 1.029691 0.808153 0.031300 5 C 5 1.9255 1.100 0.538689 2.101668 -0.301994 6 C 6 1.9255 1.100 -0.792097 2.511395 -0.100308 7 C 7 1.9255 1.100 -1.694425 1.636281 0.442298 8 C 8 1.9255 1.100 -1.260219 0.283864 0.826462 9 C 9 1.9255 1.100 0.137338 -0.096460 0.577349 10 H 10 1.4430 1.100 0.457866 -1.093564 0.842856 11 H 11 1.4430 1.100 -1.566100 0.037057 1.850527 12 Br 12 2.0945 1.100 -2.395698 -0.964599 -0.287307 13 H 13 1.4430 1.100 -2.729702 1.909175 0.612900 14 H 14 1.4430 1.100 -1.085878 3.514148 -0.387187 15 H 15 1.4430 1.100 1.228072 2.816101 -0.745593 16 H 16 1.4430 1.100 2.906196 1.299305 -0.630897 17 O 17 1.7500 1.100 2.514409 -1.616518 0.527554 18 H 18 1.4430 1.100 4.674929 -0.212074 -1.344293 19 H 19 1.4430 1.100 5.057818 0.086766 0.358692 20 H 20 1.4430 1.100 4.944740 -1.587270 -0.237490 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000165 0.000051 0.000815 Ang= 0.10 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Inv3: Mode=1 IEnd= 9558675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1777 1631. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1149 79. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74775149 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000027832 0.000083188 -0.000049077 2 6 -0.000035269 -0.000146236 0.000102706 3 7 0.000022290 0.000021709 0.000134175 4 6 -0.000155497 0.000020103 -0.000135927 5 6 0.000086442 -0.000030601 0.000034771 6 6 -0.000060553 -0.000021568 0.000045797 7 6 0.000051792 -0.000006906 0.000002874 8 6 -0.000006419 -0.000033176 -0.000047795 9 6 0.000095621 0.000020096 -0.000152474 10 1 -0.000011986 0.000018222 0.000059019 11 1 -0.000013661 0.000051681 0.000014441 12 35 -0.000014756 0.000027829 0.000018570 13 1 -0.000015336 -0.000009912 -0.000007375 14 1 -0.000005276 -0.000038633 -0.000025732 15 1 -0.000011962 -0.000035614 0.000018262 16 1 -0.000021309 0.000018795 -0.000023632 17 8 0.000045936 0.000071026 0.000014438 18 1 0.000010261 -0.000010481 0.000001310 19 1 -0.000011084 -0.000019386 0.000037694 20 1 0.000022935 0.000019863 -0.000042044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155497 RMS 0.000055730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188132 RMS 0.000035802 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.09D-06 DEPred=-6.22D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 2.5227D-01 1.3874D-01 Trust test= 1.46D+00 RLast= 4.62D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00251 0.00683 0.01570 0.01574 0.01678 Eigenvalues --- 0.01719 0.01757 0.01871 0.01894 0.02008 Eigenvalues --- 0.02045 0.02248 0.03450 0.03984 0.07136 Eigenvalues --- 0.07271 0.07467 0.12109 0.12847 0.15321 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16075 Eigenvalues --- 0.16171 0.16505 0.17217 0.20296 0.22075 Eigenvalues --- 0.22446 0.23178 0.24553 0.25816 0.31664 Eigenvalues --- 0.34051 0.34079 0.34102 0.34339 0.34689 Eigenvalues --- 0.34950 0.35057 0.35400 0.35431 0.35635 Eigenvalues --- 0.36484 0.40678 0.42224 0.43531 0.45526 Eigenvalues --- 0.45702 0.50539 0.62775 0.91549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-6.42788118D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24964 -0.28772 -0.03597 0.01776 0.05132 RFO-DIIS coefs: 0.00496 Iteration 1 RMS(Cart)= 0.00113673 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85788 0.00005 -0.00018 0.00029 0.00011 2.85799 R2 2.06907 -0.00001 -0.00009 0.00004 -0.00004 2.06903 R3 2.07145 0.00001 -0.00002 0.00005 0.00003 2.07149 R4 2.06025 -0.00000 0.00007 -0.00007 0.00000 2.06025 R5 2.62716 -0.00007 0.00067 -0.00060 0.00007 2.62723 R6 2.31162 -0.00002 -0.00041 0.00029 -0.00012 2.31150 R7 2.62769 -0.00019 -0.00056 0.00010 -0.00047 2.62722 R8 1.91384 -0.00000 -0.00002 0.00001 -0.00001 1.91383 R9 2.68936 0.00006 -0.00004 0.00018 0.00014 2.68950 R10 2.61356 -0.00010 0.00014 -0.00026 -0.00013 2.61343 R11 2.65878 -0.00002 0.00009 -0.00008 0.00001 2.65879 R12 2.05489 -0.00002 -0.00001 -0.00003 -0.00005 2.05485 R13 2.58723 -0.00004 -0.00014 0.00003 -0.00012 2.58711 R14 2.04765 -0.00001 -0.00003 0.00002 -0.00001 2.04763 R15 2.78063 0.00001 0.00003 -0.00000 0.00002 2.78065 R16 2.04874 -0.00001 -0.00004 0.00000 -0.00003 2.04871 R17 2.77724 -0.00000 -0.00003 0.00003 -0.00000 2.77723 R18 2.07284 -0.00002 0.00006 -0.00003 0.00003 2.07286 R19 3.82101 0.00003 -0.00025 0.00014 -0.00011 3.82090 R20 2.04182 -0.00000 -0.00004 0.00002 -0.00002 2.04181 A1 1.94544 -0.00000 -0.00004 0.00001 -0.00003 1.94541 A2 1.92139 -0.00007 -0.00020 -0.00029 -0.00050 1.92089 A3 1.89777 0.00007 0.00033 0.00022 0.00056 1.89833 A4 1.88229 0.00002 0.00002 0.00004 0.00006 1.88235 A5 1.91319 -0.00002 0.00002 -0.00004 -0.00002 1.91317 A6 1.90341 -0.00000 -0.00015 0.00007 -0.00008 1.90333 A7 1.98880 -0.00011 -0.00062 0.00006 -0.00056 1.98824 A8 2.15991 0.00010 0.00066 -0.00019 0.00048 2.16039 A9 2.13441 0.00001 -0.00005 0.00013 0.00009 2.13449 A10 2.22064 -0.00003 0.00013 -0.00011 0.00002 2.22065 A11 2.03481 -0.00002 -0.00032 0.00006 -0.00025 2.03456 A12 2.02739 0.00005 0.00020 0.00004 0.00024 2.02763 A13 2.05268 0.00004 0.00020 -0.00001 0.00019 2.05287 A14 2.17675 -0.00003 0.00011 -0.00010 0.00001 2.17676 A15 2.05371 -0.00002 -0.00030 0.00011 -0.00019 2.05351 A16 2.16210 -0.00000 0.00014 -0.00006 0.00007 2.16218 A17 2.06459 0.00000 0.00003 -0.00003 0.00000 2.06460 A18 2.05646 -0.00000 -0.00017 0.00010 -0.00007 2.05639 A19 2.08754 0.00001 0.00009 0.00000 0.00009 2.08763 A20 2.08058 -0.00004 -0.00015 -0.00011 -0.00026 2.08032 A21 2.11502 0.00002 0.00006 0.00011 0.00017 2.11519 A22 2.09033 -0.00002 -0.00012 -0.00004 -0.00017 2.09015 A23 2.13038 0.00002 0.00009 0.00003 0.00013 2.13050 A24 2.06242 0.00000 0.00003 0.00001 0.00004 2.06246 A25 2.06486 0.00001 0.00001 0.00008 0.00009 2.06495 A26 1.94793 -0.00001 -0.00033 -0.00003 -0.00034 1.94759 A27 1.83172 0.00002 0.00070 -0.00004 0.00066 1.83239 A28 1.94465 0.00001 -0.00047 0.00020 -0.00027 1.94438 A29 1.85549 -0.00000 0.00016 0.00014 0.00031 1.85580 A30 1.79131 -0.00003 0.00004 -0.00044 -0.00041 1.79090 A31 2.10740 0.00002 0.00019 -0.00009 0.00010 2.10750 A32 2.10507 0.00005 0.00002 0.00035 0.00037 2.10544 A33 2.07061 -0.00007 -0.00021 -0.00026 -0.00047 2.07014 D1 -0.87450 0.00004 0.00146 0.00058 0.00204 -0.87246 D2 2.27985 0.00000 0.00094 0.00058 0.00153 2.28138 D3 1.21350 0.00002 0.00133 0.00043 0.00177 1.21527 D4 -1.91533 -0.00002 0.00082 0.00044 0.00125 -1.91408 D5 -2.98549 0.00002 0.00123 0.00048 0.00171 -2.98377 D6 0.16886 -0.00002 0.00072 0.00048 0.00120 0.17006 D7 -3.10592 -0.00000 -0.00065 0.00097 0.00033 -3.10560 D8 0.00607 -0.00000 0.00003 0.00059 0.00061 0.00669 D9 0.02312 0.00003 -0.00013 0.00097 0.00084 0.02396 D10 3.13512 0.00003 0.00054 0.00058 0.00112 3.13624 D11 3.12252 -0.00002 0.00090 -0.00122 -0.00031 3.12221 D12 -0.03041 -0.00001 0.00091 -0.00066 0.00025 -0.03015 D13 0.01041 -0.00002 0.00024 -0.00083 -0.00059 0.00982 D14 3.14067 -0.00001 0.00025 -0.00027 -0.00002 3.14065 D15 3.13862 0.00001 -0.00001 0.00042 0.00041 3.13904 D16 0.00503 0.00000 -0.00002 0.00012 0.00010 0.00514 D17 0.00755 -0.00000 -0.00002 -0.00010 -0.00011 0.00743 D18 -3.12604 -0.00001 -0.00003 -0.00040 -0.00043 -3.12647 D19 3.13135 -0.00001 -0.00011 -0.00057 -0.00068 3.13067 D20 0.00533 -0.00000 0.00005 -0.00023 -0.00018 0.00515 D21 -0.02158 0.00000 -0.00010 -0.00001 -0.00011 -0.02170 D22 3.13559 0.00001 0.00006 0.00033 0.00039 3.13597 D23 -0.00433 -0.00000 -0.00002 -0.00005 -0.00007 -0.00440 D24 -3.13599 -0.00000 0.00000 -0.00019 -0.00018 -3.13617 D25 3.12930 0.00000 -0.00001 0.00025 0.00024 3.12954 D26 -0.00237 0.00000 0.00001 0.00012 0.00013 -0.00223 D27 0.01503 0.00000 0.00017 0.00029 0.00047 0.01549 D28 -3.13916 -0.00000 -0.00004 -0.00006 -0.00009 -3.13925 D29 -3.13670 0.00001 0.00014 0.00043 0.00057 -3.13612 D30 -0.00770 0.00000 -0.00006 0.00008 0.00002 -0.00768 D31 -0.02845 -0.00000 -0.00028 -0.00039 -0.00067 -0.02912 D32 2.26251 0.00001 -0.00130 -0.00005 -0.00135 2.26116 D33 -2.09309 -0.00002 -0.00104 -0.00059 -0.00163 -2.09472 D34 3.12525 0.00000 -0.00008 -0.00006 -0.00014 3.12511 D35 -0.86697 0.00001 -0.00110 0.00029 -0.00081 -0.86779 D36 1.06061 -0.00001 -0.00084 -0.00025 -0.00109 1.05952 D37 0.03210 -0.00000 0.00025 0.00025 0.00050 0.03260 D38 -3.12476 -0.00001 0.00009 -0.00008 0.00002 -3.12475 D39 -2.26033 -0.00001 0.00120 0.00000 0.00121 -2.25912 D40 0.86599 -0.00001 0.00104 -0.00032 0.00073 0.86671 D41 2.08420 0.00003 0.00130 0.00035 0.00165 2.08585 D42 -1.07267 0.00002 0.00114 0.00003 0.00116 -1.07150 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004220 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-3.179048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020904 -0.008314 -0.002861 2 6 0 0.001939 0.035538 1.508766 3 7 0 1.263735 -0.017478 2.090063 4 6 0 1.564588 -0.035521 3.447269 5 6 0 2.936284 -0.116463 3.818029 6 6 0 3.388690 -0.140442 5.150063 7 6 0 2.481745 -0.078831 6.173747 8 6 0 1.043340 -0.008005 5.871816 9 6 0 0.628038 0.031716 4.462627 10 1 0 -0.426136 0.099704 4.235633 11 1 0 0.475191 -0.758041 6.435613 12 35 0 0.420732 1.729629 6.697164 13 1 0 2.786262 -0.092291 7.214143 14 1 0 4.452845 -0.198303 5.345847 15 1 0 3.682312 -0.155335 3.027889 16 1 0 2.052245 -0.072757 1.456918 17 8 0 -1.022262 0.098318 2.174554 18 1 0 0.722907 0.723252 -0.416104 19 1 0 0.330415 -1.002226 -0.346311 20 1 0 -0.983613 0.199083 -0.372391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512381 0.000000 3 N 2.434142 1.390269 0.000000 4 C 3.779827 2.490926 1.390267 0.000000 5 C 4.807321 3.737135 2.406882 1.423223 0.000000 6 C 6.157278 4.975952 3.727486 2.497572 1.406969 7 C 6.649150 5.284370 4.261899 2.876932 2.399464 8 C 5.962986 4.485824 3.788181 2.480098 2.795182 9 C 4.506750 3.019489 2.456744 1.382968 2.401138 10 H 4.263373 2.761009 2.733655 2.145410 3.395142 11 H 6.497878 5.012740 4.478174 3.261752 3.649706 12 Br 6.933300 5.474012 4.998842 3.871173 4.245642 13 H 7.729127 6.349813 5.346015 3.960436 3.399512 14 H 6.948876 5.881194 4.561057 3.460221 2.154271 15 H 4.755310 3.986140 2.597698 2.162173 1.087378 16 H 2.502290 2.053819 1.012756 2.049558 2.521562 17 O 2.416754 1.223194 2.290487 2.886088 4.291529 18 H 1.094882 2.167457 2.668717 4.026141 4.850983 19 H 1.096183 2.150852 2.788680 4.104747 4.991679 20 H 1.090238 2.129979 3.340832 4.597626 5.746719 6 7 8 9 10 6 C 0.000000 7 C 1.369041 0.000000 8 C 2.457465 1.471458 0.000000 9 C 2.850159 2.525150 1.469648 0.000000 10 H 3.930235 3.499133 2.201829 1.080477 0.000000 11 H 3.243848 2.134517 1.096912 2.130670 2.527455 12 Br 3.833988 2.791464 2.021933 2.814079 3.071315 13 H 2.150736 1.084129 2.201528 3.499164 4.384961 14 H 1.083561 2.141243 3.455080 3.932192 5.012567 15 H 2.142442 3.368031 3.882499 3.379653 4.289876 16 H 3.928102 4.736346 4.529172 3.327697 3.727381 17 O 5.326083 5.320055 4.236479 2.821915 2.145557 18 H 6.231740 6.867531 6.338403 4.928412 4.831954 19 H 6.348689 6.927629 6.337337 4.927830 4.772927 20 H 7.051937 7.412008 6.568222 5.099298 4.642688 11 12 13 14 15 11 H 0.000000 12 Br 2.501975 0.000000 13 H 2.527921 3.030246 0.000000 14 H 4.162046 4.669144 2.505846 0.000000 15 H 4.718206 5.258762 4.281542 2.443051 0.000000 16 H 5.267269 5.776730 5.803860 4.571915 2.265367 17 O 4.596993 5.019702 6.319703 6.334183 4.788062 18 H 7.014387 7.190459 7.946271 6.925444 4.625049 19 H 6.787864 7.555246 8.001227 7.073994 4.830907 20 H 7.028024 7.368404 8.476577 7.900078 5.784321 16 17 18 19 20 16 H 0.000000 17 O 3.161781 0.000000 18 H 2.430840 3.185541 0.000000 19 H 2.660874 3.065240 1.770930 0.000000 20 H 3.554814 2.549231 1.785742 1.780588 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.526232 -0.584848 -0.324379 2 6 0 3.058236 -0.638582 0.035341 3 7 0 2.370007 0.540467 -0.227401 4 6 0 1.030367 0.807945 0.030795 5 6 0 0.539882 2.101941 -0.301719 6 6 0 -0.790789 2.512094 -0.100100 7 6 0 -1.693700 1.637086 0.441552 8 6 0 -1.259940 0.284400 0.825324 9 6 0 0.137443 -0.096466 0.576071 10 1 0 0.457076 -1.093877 0.841470 11 1 0 -1.565415 0.038015 1.849627 12 35 0 -2.396568 -0.964412 -0.286773 13 1 0 -2.728877 1.910287 0.612155 14 1 0 -1.083765 3.515271 -0.386292 15 1 0 1.229683 2.816526 -0.744361 16 1 0 2.907362 1.298553 -0.630178 17 8 0 2.513619 -1.617807 0.525966 18 1 0 4.675876 -0.209633 -1.342017 19 1 0 5.057291 0.084716 0.362118 20 1 0 4.945270 -1.587689 -0.238720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3973361 0.4233511 0.3406290 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.2282439078 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.526232 -0.584848 -0.324379 2 C 2 1.9255 1.100 3.058236 -0.638582 0.035341 3 N 3 1.8300 1.100 2.370007 0.540467 -0.227401 4 C 4 1.9255 1.100 1.030367 0.807945 0.030795 5 C 5 1.9255 1.100 0.539882 2.101941 -0.301719 6 C 6 1.9255 1.100 -0.790789 2.512094 -0.100100 7 C 7 1.9255 1.100 -1.693700 1.637086 0.441552 8 C 8 1.9255 1.100 -1.259940 0.284400 0.825324 9 C 9 1.9255 1.100 0.137443 -0.096466 0.576071 10 H 10 1.4430 1.100 0.457076 -1.093877 0.841470 11 H 11 1.4430 1.100 -1.565415 0.038015 1.849627 12 Br 12 2.0945 1.100 -2.396568 -0.964412 -0.286773 13 H 13 1.4430 1.100 -2.728877 1.910287 0.612155 14 H 14 1.4430 1.100 -1.083765 3.515271 -0.386292 15 H 15 1.4430 1.100 1.229683 2.816526 -0.744361 16 H 16 1.4430 1.100 2.907362 1.298553 -0.630178 17 O 17 1.7500 1.100 2.513619 -1.617807 0.525966 18 H 18 1.4430 1.100 4.675876 -0.209633 -1.342017 19 H 19 1.4430 1.100 5.057291 0.084716 0.362118 20 H 20 1.4430 1.100 4.945270 -1.587689 -0.238720 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000003 0.000131 Ang= -0.02 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. Inv3: Mode=1 IEnd= 9558675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1397 805. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1748 613. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74775238 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001846 0.000026581 -0.000027298 2 6 0.000044668 -0.000032198 0.000025844 3 7 -0.000015996 0.000023768 0.000003058 4 6 -0.000041186 -0.000017886 -0.000002723 5 6 0.000028789 -0.000039686 0.000016877 6 6 -0.000013105 -0.000011886 -0.000000012 7 6 -0.000012734 -0.000019410 0.000011718 8 6 0.000010887 0.000000517 -0.000025365 9 6 0.000024343 0.000016131 -0.000046557 10 1 -0.000004521 0.000024415 0.000018574 11 1 -0.000013744 0.000027799 0.000009289 12 35 0.000004304 0.000026799 0.000010390 13 1 -0.000006839 -0.000004123 0.000001260 14 1 -0.000001859 -0.000031788 -0.000003624 15 1 -0.000005465 -0.000025927 0.000002600 16 1 0.000000318 0.000001024 -0.000004154 17 8 -0.000007448 0.000027789 0.000012322 18 1 0.000012803 -0.000005564 -0.000004656 19 1 -0.000014343 -0.000007339 0.000012936 20 1 0.000012973 0.000020983 -0.000010480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046557 RMS 0.000019358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034067 RMS 0.000009240 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.90D-07 DEPred=-3.18D-07 R= 2.80D+00 Trust test= 2.80D+00 RLast= 6.03D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00225 0.00639 0.01474 0.01575 0.01639 Eigenvalues --- 0.01718 0.01746 0.01891 0.01895 0.02026 Eigenvalues --- 0.02063 0.02251 0.03419 0.04022 0.06752 Eigenvalues --- 0.07268 0.07466 0.12127 0.12641 0.14855 Eigenvalues --- 0.15909 0.15998 0.16002 0.16006 0.16020 Eigenvalues --- 0.16179 0.16346 0.17226 0.20987 0.22058 Eigenvalues --- 0.22470 0.23250 0.24619 0.26113 0.31216 Eigenvalues --- 0.34044 0.34075 0.34081 0.34341 0.34611 Eigenvalues --- 0.34943 0.35029 0.35385 0.35412 0.35646 Eigenvalues --- 0.36081 0.40881 0.42516 0.43990 0.45528 Eigenvalues --- 0.45795 0.50933 0.59257 0.91975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.38553270D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34691 -0.09713 -0.45024 0.13948 0.01021 RFO-DIIS coefs: 0.06103 -0.01025 Iteration 1 RMS(Cart)= 0.00051028 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85799 0.00002 0.00002 0.00007 0.00009 2.85808 R2 2.06903 -0.00000 -0.00006 0.00004 -0.00002 2.06901 R3 2.07149 0.00000 0.00001 0.00000 0.00002 2.07150 R4 2.06025 -0.00000 0.00003 -0.00003 -0.00001 2.06025 R5 2.62723 -0.00003 0.00009 -0.00012 -0.00003 2.62720 R6 2.31150 0.00002 -0.00019 0.00018 -0.00001 2.31149 R7 2.62722 -0.00002 -0.00054 0.00040 -0.00014 2.62709 R8 1.91383 0.00000 -0.00002 0.00002 0.00000 1.91383 R9 2.68950 0.00002 0.00009 -0.00001 0.00008 2.68958 R10 2.61343 -0.00002 -0.00011 0.00004 -0.00007 2.61336 R11 2.65879 -0.00001 0.00003 -0.00004 -0.00001 2.65878 R12 2.05485 -0.00000 -0.00004 0.00002 -0.00002 2.05483 R13 2.58711 0.00001 -0.00011 0.00009 -0.00003 2.58709 R14 2.04763 0.00000 -0.00003 0.00003 -0.00000 2.04763 R15 2.78065 -0.00001 0.00004 -0.00005 -0.00001 2.78064 R16 2.04871 -0.00000 -0.00004 0.00003 -0.00001 2.04870 R17 2.77723 0.00000 -0.00002 0.00002 -0.00000 2.77723 R18 2.07286 -0.00000 -0.00002 0.00003 0.00001 2.07287 R19 3.82090 0.00002 0.00011 -0.00007 0.00004 3.82094 R20 2.04181 0.00000 -0.00002 0.00002 -0.00001 2.04180 A1 1.94541 0.00001 -0.00012 0.00015 0.00003 1.94544 A2 1.92089 -0.00002 -0.00036 0.00011 -0.00025 1.92064 A3 1.89833 0.00002 0.00053 -0.00032 0.00022 1.89855 A4 1.88235 0.00001 0.00001 0.00003 0.00005 1.88240 A5 1.91317 -0.00001 0.00001 -0.00002 -0.00002 1.91315 A6 1.90333 0.00000 -0.00009 0.00005 -0.00003 1.90330 A7 1.98824 0.00000 -0.00060 0.00047 -0.00014 1.98810 A8 2.16039 0.00001 0.00058 -0.00045 0.00013 2.16051 A9 2.13449 -0.00001 0.00003 -0.00002 0.00001 2.13451 A10 2.22065 -0.00002 -0.00001 -0.00002 -0.00003 2.22063 A11 2.03456 0.00000 -0.00026 0.00019 -0.00007 2.03449 A12 2.02763 0.00001 0.00027 -0.00018 0.00010 2.02773 A13 2.05287 0.00001 0.00019 -0.00012 0.00006 2.05293 A14 2.17676 -0.00001 -0.00001 0.00001 0.00001 2.17676 A15 2.05351 -0.00000 -0.00018 0.00011 -0.00007 2.05345 A16 2.16218 -0.00000 0.00004 -0.00002 0.00002 2.16220 A17 2.06460 -0.00000 0.00003 -0.00004 -0.00002 2.06458 A18 2.05639 0.00000 -0.00007 0.00007 -0.00001 2.05638 A19 2.08763 0.00000 0.00009 -0.00005 0.00004 2.08767 A20 2.08032 -0.00001 -0.00022 0.00011 -0.00011 2.08021 A21 2.11519 0.00001 0.00013 -0.00006 0.00008 2.11527 A22 2.09015 -0.00000 -0.00012 0.00005 -0.00008 2.09008 A23 2.13050 0.00000 0.00012 -0.00007 0.00005 2.13056 A24 2.06246 0.00000 -0.00000 0.00002 0.00002 2.06248 A25 2.06495 0.00000 0.00002 0.00003 0.00005 2.06501 A26 1.94759 -0.00000 -0.00015 -0.00001 -0.00014 1.94745 A27 1.83239 0.00000 0.00040 -0.00015 0.00026 1.83264 A28 1.94438 0.00000 -0.00014 0.00005 -0.00008 1.94430 A29 1.85580 0.00001 0.00007 0.00009 0.00017 1.85597 A30 1.79090 -0.00001 -0.00023 -0.00002 -0.00026 1.79064 A31 2.10750 0.00001 0.00014 -0.00011 0.00003 2.10752 A32 2.10544 0.00002 0.00025 -0.00005 0.00020 2.10564 A33 2.07014 -0.00002 -0.00039 0.00016 -0.00023 2.06991 D1 -0.87246 0.00001 0.00127 0.00001 0.00128 -0.87117 D2 2.28138 0.00001 0.00104 0.00013 0.00117 2.28255 D3 1.21527 0.00001 0.00098 0.00022 0.00120 1.21647 D4 -1.91408 0.00000 0.00075 0.00033 0.00108 -1.91300 D5 -2.98377 0.00000 0.00099 0.00015 0.00114 -2.98263 D6 0.17006 -0.00000 0.00076 0.00027 0.00103 0.17109 D7 -3.10560 0.00000 0.00024 0.00011 0.00035 -3.10524 D8 0.00669 0.00000 0.00051 -0.00020 0.00031 0.00700 D9 0.02396 0.00001 0.00047 -0.00001 0.00047 0.02443 D10 3.13624 0.00001 0.00074 -0.00031 0.00043 3.13667 D11 3.12221 -0.00001 -0.00008 -0.00045 -0.00052 3.12168 D12 -0.03015 -0.00001 0.00013 -0.00060 -0.00047 -0.03062 D13 0.00982 -0.00001 -0.00034 -0.00015 -0.00048 0.00934 D14 3.14065 -0.00001 -0.00012 -0.00030 -0.00042 3.14022 D15 3.13904 -0.00000 0.00005 -0.00010 -0.00005 3.13899 D16 0.00514 0.00000 -0.00002 0.00006 0.00004 0.00517 D17 0.00743 -0.00000 -0.00014 0.00004 -0.00010 0.00733 D18 -3.12647 0.00000 -0.00022 0.00020 -0.00002 -3.12648 D19 3.13067 0.00000 -0.00014 0.00001 -0.00013 3.13054 D20 0.00515 0.00000 -0.00000 0.00001 0.00001 0.00516 D21 -0.02170 0.00000 0.00007 -0.00014 -0.00007 -0.02177 D22 3.13597 0.00000 0.00021 -0.00014 0.00007 3.13604 D23 -0.00440 0.00000 0.00003 0.00008 0.00011 -0.00429 D24 -3.13617 0.00000 -0.00002 0.00006 0.00004 -3.13612 D25 3.12954 -0.00000 0.00010 -0.00008 0.00002 3.12956 D26 -0.00223 -0.00000 0.00005 -0.00009 -0.00004 -0.00227 D27 0.01549 -0.00000 0.00015 -0.00009 0.00006 0.01555 D28 -3.13925 -0.00000 -0.00006 0.00005 -0.00001 -3.13927 D29 -3.13612 -0.00000 0.00020 -0.00008 0.00012 -3.13600 D30 -0.00768 0.00000 -0.00002 0.00007 0.00005 -0.00763 D31 -0.02912 0.00000 -0.00021 -0.00001 -0.00022 -0.02934 D32 2.26116 0.00001 -0.00051 0.00008 -0.00043 2.26073 D33 -2.09472 -0.00001 -0.00064 -0.00002 -0.00065 -2.09537 D34 3.12511 -0.00000 -0.00001 -0.00014 -0.00015 3.12496 D35 -0.86779 0.00000 -0.00030 -0.00005 -0.00036 -0.86815 D36 1.05952 -0.00001 -0.00044 -0.00016 -0.00059 1.05894 D37 0.03260 -0.00000 0.00010 0.00013 0.00022 0.03283 D38 -3.12475 -0.00000 -0.00003 0.00013 0.00009 -3.12465 D39 -2.25912 -0.00000 0.00040 0.00006 0.00046 -2.25866 D40 0.86671 -0.00000 0.00027 0.00006 0.00033 0.86704 D41 2.08585 0.00001 0.00070 0.00001 0.00071 2.08656 D42 -1.07150 0.00001 0.00057 0.00001 0.00058 -1.07092 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002029 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-6.404980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020942 -0.008556 -0.002834 2 6 0 0.001866 0.035559 1.508831 3 7 0 1.263700 -0.017092 2.090042 4 6 0 1.564584 -0.035230 3.447164 5 6 0 2.936298 -0.116398 3.817967 6 6 0 3.388700 -0.140437 5.149997 7 6 0 2.481803 -0.078795 6.173703 8 6 0 1.043418 -0.007944 5.871718 9 6 0 0.628110 0.032044 4.462540 10 1 0 -0.426110 0.100139 4.235813 11 1 0 0.475413 -0.758299 6.435247 12 35 0 0.420070 1.729031 6.697945 13 1 0 2.786296 -0.092309 7.214099 14 1 0 4.452868 -0.198432 5.345661 15 1 0 3.682322 -0.155322 3.027838 16 1 0 2.052147 -0.072027 1.456788 17 8 0 -1.022298 0.098352 2.174662 18 1 0 0.723757 0.722178 -0.416149 19 1 0 0.329539 -1.002917 -0.345835 20 1 0 -0.983265 0.199686 -0.372722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512429 0.000000 3 N 2.434061 1.390253 0.000000 4 C 3.779686 2.490830 1.390194 0.000000 5 C 4.807229 3.737124 2.406901 1.423265 0.000000 6 C 6.157179 4.975913 3.727487 2.497620 1.406965 7 C 6.649089 5.284336 4.261910 2.877014 2.399474 8 C 5.962870 4.485700 3.788097 2.480085 2.795112 9 C 4.506647 3.019369 2.456651 1.382931 2.401092 10 H 4.263543 2.761116 2.733776 2.145496 3.395184 11 H 6.497504 5.012388 4.477900 3.261558 3.649404 12 Br 6.933899 5.474454 4.999342 3.871706 4.246326 13 H 7.729057 6.349763 5.346019 3.960510 3.399529 14 H 6.948699 5.881109 4.561001 3.460218 2.154197 15 H 4.755231 3.986173 2.597749 2.162191 1.087368 16 H 2.502062 2.053761 1.012757 2.049553 2.521678 17 O 2.416872 1.223186 2.290474 2.886011 4.291509 18 H 1.094874 2.167515 2.668156 4.025649 4.850390 19 H 1.096191 2.150718 2.788908 4.104704 4.991829 20 H 1.090236 2.130179 3.340816 4.597635 5.746717 6 7 8 9 10 6 C 0.000000 7 C 1.369027 0.000000 8 C 2.457393 1.471450 0.000000 9 C 2.850123 2.525182 1.469647 0.000000 10 H 3.930189 3.499057 2.201677 1.080473 0.000000 11 H 3.243587 2.134415 1.096917 2.130618 2.527286 12 Br 3.834555 2.791739 2.021954 2.814264 3.071059 13 H 2.150750 1.084123 2.201529 3.499187 4.384836 14 H 1.083560 2.141277 3.455050 3.932149 5.012518 15 H 2.142427 3.368022 3.882420 3.379599 4.289951 16 H 3.928212 4.736448 4.529155 3.327650 3.727516 17 O 5.326025 5.320003 4.236355 2.821813 2.145643 18 H 6.231213 6.867201 6.338181 4.928188 4.832171 19 H 6.348741 6.927527 6.337000 4.927551 4.772760 20 H 7.051963 7.412148 6.568378 5.099450 4.643159 11 12 13 14 15 11 H 0.000000 12 Br 2.501776 0.000000 13 H 2.527911 3.030300 0.000000 14 H 4.161826 4.669823 2.505950 0.000000 15 H 4.717868 5.259539 4.281544 2.442929 0.000000 16 H 5.267078 5.777301 5.803966 4.571955 2.265526 17 O 4.596692 5.019923 6.319626 6.334095 4.788080 18 H 7.013923 7.191406 7.945952 6.924756 4.624301 19 H 6.787061 7.555566 8.001092 7.074049 4.831278 20 H 7.028081 7.369028 8.476716 7.899997 5.784250 16 17 18 19 20 16 H 0.000000 17 O 3.161737 0.000000 18 H 2.429666 3.185933 0.000000 19 H 2.661462 3.064827 1.770961 0.000000 20 H 3.554527 2.549698 1.785723 1.780570 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.526400 -0.585072 -0.323986 2 6 0 3.058265 -0.638909 0.035349 3 7 0 2.370210 0.540182 -0.227573 4 6 0 1.030670 0.807836 0.030565 5 6 0 0.540400 2.102071 -0.301508 6 6 0 -0.790228 2.512364 -0.099911 7 6 0 -1.693352 1.637377 0.441385 8 6 0 -1.259766 0.284558 0.824859 9 6 0 0.137529 -0.096533 0.575463 10 1 0 0.456726 -1.094132 0.840664 11 1 0 -1.565084 0.038235 1.849228 12 35 0 -2.397019 -0.964300 -0.286584 13 1 0 -2.728501 1.910667 0.611976 14 1 0 -1.082895 3.515708 -0.385826 15 1 0 1.230348 2.816688 -0.743846 16 1 0 2.907743 1.298106 -0.630420 17 8 0 2.513414 -1.618150 0.525666 18 1 0 4.676396 -0.208575 -1.341090 19 1 0 5.057227 0.083588 0.363584 20 1 0 4.945415 -1.588017 -0.239465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3973289 0.4233042 0.3405791 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.2050397314 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.526400 -0.585072 -0.323986 2 C 2 1.9255 1.100 3.058265 -0.638909 0.035349 3 N 3 1.8300 1.100 2.370210 0.540182 -0.227573 4 C 4 1.9255 1.100 1.030670 0.807836 0.030565 5 C 5 1.9255 1.100 0.540400 2.102071 -0.301508 6 C 6 1.9255 1.100 -0.790228 2.512364 -0.099911 7 C 7 1.9255 1.100 -1.693352 1.637377 0.441385 8 C 8 1.9255 1.100 -1.259766 0.284558 0.824859 9 C 9 1.9255 1.100 0.137529 -0.096533 0.575463 10 H 10 1.4430 1.100 0.456726 -1.094132 0.840664 11 H 11 1.4430 1.100 -1.565084 0.038235 1.849228 12 Br 12 2.0945 1.100 -2.397019 -0.964300 -0.286584 13 H 13 1.4430 1.100 -2.728501 1.910667 0.611976 14 H 14 1.4430 1.100 -1.082895 3.515708 -0.385826 15 H 15 1.4430 1.100 1.230348 2.816688 -0.743846 16 H 16 1.4430 1.100 2.907743 1.298106 -0.630420 17 O 17 1.7500 1.100 2.513414 -1.618150 0.525666 18 H 18 1.4430 1.100 4.676396 -0.208575 -1.341090 19 H 19 1.4430 1.100 5.057227 0.083588 0.363584 20 H 20 1.4430 1.100 4.945415 -1.588017 -0.239465 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000011 -0.000004 0.000057 Ang= -0.01 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. Inv3: Mode=1 IEnd= 9569388. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1439 1110. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1773 1644. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74775266 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000002260 0.000007984 -0.000004436 2 6 0.000037236 0.000010254 -0.000008158 3 7 -0.000012929 0.000018511 -0.000035093 4 6 0.000009865 -0.000024301 0.000033042 5 6 -0.000004812 -0.000025304 0.000004485 6 6 0.000005257 -0.000016868 -0.000011889 7 6 -0.000026733 -0.000011775 0.000009565 8 6 0.000011121 0.000013765 -0.000007819 9 6 -0.000009805 0.000017298 0.000007736 10 1 0.000000540 0.000025499 -0.000003326 11 1 -0.000014216 0.000014970 0.000004649 12 35 0.000016113 0.000018823 -0.000000873 13 1 -0.000003131 -0.000006094 0.000003770 14 1 -0.000002389 -0.000030910 0.000006637 15 1 -0.000001879 -0.000027281 -0.000001563 16 1 0.000006995 -0.000009497 0.000004178 17 8 -0.000014548 0.000011715 0.000000695 18 1 0.000014449 -0.000006070 -0.000006431 19 1 -0.000015017 -0.000001390 0.000001853 20 1 0.000006142 0.000020673 0.000002977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037236 RMS 0.000014786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035762 RMS 0.000006901 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.83D-07 DEPred=-6.40D-08 R= 4.42D+00 Trust test= 4.42D+00 RLast= 3.53D-03 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00198 0.00473 0.01340 0.01576 0.01616 Eigenvalues --- 0.01718 0.01747 0.01892 0.01902 0.02032 Eigenvalues --- 0.02069 0.02250 0.03434 0.04122 0.06800 Eigenvalues --- 0.07308 0.07477 0.12106 0.12890 0.15684 Eigenvalues --- 0.15915 0.15998 0.16002 0.16008 0.16071 Eigenvalues --- 0.16296 0.16873 0.17203 0.21242 0.22061 Eigenvalues --- 0.22531 0.23271 0.24605 0.26526 0.31680 Eigenvalues --- 0.34059 0.34072 0.34134 0.34343 0.34650 Eigenvalues --- 0.34953 0.35037 0.35376 0.35407 0.35576 Eigenvalues --- 0.36133 0.41302 0.42256 0.43743 0.45532 Eigenvalues --- 0.45764 0.50850 0.63593 0.91919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.18087840D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.96346 -0.96346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043476 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85808 0.00000 0.00009 -0.00005 0.00004 2.85812 R2 2.06901 0.00000 -0.00001 0.00001 -0.00001 2.06901 R3 2.07150 0.00000 0.00002 -0.00001 0.00001 2.07151 R4 2.06025 -0.00000 -0.00000 -0.00000 -0.00001 2.06024 R5 2.62720 -0.00001 -0.00003 -0.00001 -0.00004 2.62716 R6 2.31149 0.00002 -0.00001 0.00003 0.00001 2.31150 R7 2.62709 0.00004 -0.00013 0.00013 -0.00000 2.62708 R8 1.91383 0.00000 0.00000 0.00000 0.00001 1.91384 R9 2.68958 -0.00000 0.00008 -0.00005 0.00003 2.68961 R10 2.61336 0.00001 -0.00007 0.00004 -0.00002 2.61334 R11 2.65878 -0.00000 -0.00001 -0.00000 -0.00001 2.65877 R12 2.05483 0.00000 -0.00002 0.00001 -0.00000 2.05483 R13 2.58709 0.00001 -0.00002 0.00004 0.00001 2.58710 R14 2.04763 0.00000 -0.00000 0.00001 0.00000 2.04764 R15 2.78064 -0.00001 -0.00001 -0.00002 -0.00003 2.78061 R16 2.04870 0.00000 -0.00001 0.00001 -0.00000 2.04869 R17 2.77723 0.00000 -0.00000 -0.00000 -0.00000 2.77723 R18 2.07287 0.00000 0.00001 0.00000 0.00001 2.07288 R19 3.82094 0.00000 0.00004 0.00002 0.00005 3.82099 R20 2.04180 0.00000 -0.00001 0.00000 -0.00000 2.04179 A1 1.94544 0.00001 0.00003 0.00006 0.00009 1.94553 A2 1.92064 -0.00000 -0.00024 0.00010 -0.00014 1.92050 A3 1.89855 -0.00001 0.00021 -0.00018 0.00003 1.89857 A4 1.88240 -0.00000 0.00005 -0.00000 0.00004 1.88244 A5 1.91315 0.00000 -0.00002 0.00002 0.00000 1.91315 A6 1.90330 0.00000 -0.00003 0.00001 -0.00003 1.90327 A7 1.98810 0.00003 -0.00013 0.00016 0.00003 1.98813 A8 2.16051 -0.00002 0.00012 -0.00014 -0.00002 2.16049 A9 2.13451 -0.00001 0.00001 -0.00003 -0.00001 2.13449 A10 2.22063 -0.00001 -0.00003 -0.00003 -0.00006 2.22057 A11 2.03449 0.00001 -0.00007 0.00009 0.00002 2.03451 A12 2.02773 -0.00000 0.00009 -0.00006 0.00003 2.02776 A13 2.05293 -0.00001 0.00006 -0.00006 0.00000 2.05293 A14 2.17676 0.00000 0.00001 0.00001 0.00001 2.17678 A15 2.05345 0.00000 -0.00007 0.00005 -0.00002 2.05343 A16 2.16220 -0.00000 0.00002 -0.00001 0.00001 2.16221 A17 2.06458 -0.00000 -0.00002 -0.00001 -0.00003 2.06455 A18 2.05638 0.00000 -0.00001 0.00002 0.00002 2.05640 A19 2.08767 -0.00000 0.00003 -0.00003 0.00001 2.08768 A20 2.08021 0.00000 -0.00011 0.00007 -0.00003 2.08017 A21 2.11527 -0.00000 0.00007 -0.00005 0.00003 2.11530 A22 2.09008 0.00000 -0.00007 0.00004 -0.00003 2.09005 A23 2.13056 -0.00000 0.00005 -0.00004 0.00001 2.13057 A24 2.06248 0.00000 0.00002 -0.00000 0.00002 2.06249 A25 2.06501 0.00000 0.00005 -0.00002 0.00003 2.06504 A26 1.94745 -0.00000 -0.00013 0.00009 -0.00004 1.94741 A27 1.83264 -0.00000 0.00025 -0.00017 0.00007 1.83271 A28 1.94430 -0.00000 -0.00007 0.00007 -0.00001 1.94430 A29 1.85597 0.00000 0.00016 -0.00007 0.00008 1.85605 A30 1.79064 -0.00000 -0.00025 0.00009 -0.00016 1.79049 A31 2.10752 -0.00000 0.00003 -0.00003 -0.00001 2.10752 A32 2.10564 0.00000 0.00020 -0.00010 0.00010 2.10574 A33 2.06991 0.00000 -0.00023 0.00013 -0.00009 2.06981 D1 -0.87117 0.00000 0.00124 0.00009 0.00133 -0.86985 D2 2.28255 0.00001 0.00113 0.00023 0.00136 2.28391 D3 1.21647 0.00001 0.00115 0.00019 0.00135 1.21782 D4 -1.91300 0.00001 0.00104 0.00034 0.00138 -1.91161 D5 -2.98263 0.00000 0.00110 0.00015 0.00125 -2.98138 D6 0.17109 0.00001 0.00099 0.00029 0.00128 0.17237 D7 -3.10524 0.00000 0.00034 0.00003 0.00037 -3.10487 D8 0.00700 -0.00000 0.00030 -0.00023 0.00007 0.00707 D9 0.02443 -0.00000 0.00045 -0.00011 0.00034 0.02476 D10 3.13667 -0.00000 0.00041 -0.00037 0.00004 3.13670 D11 3.12168 -0.00001 -0.00051 -0.00031 -0.00082 3.12086 D12 -0.03062 -0.00001 -0.00045 -0.00047 -0.00092 -0.03154 D13 0.00934 -0.00000 -0.00046 -0.00005 -0.00051 0.00882 D14 3.14022 -0.00001 -0.00041 -0.00021 -0.00062 3.13960 D15 3.13899 -0.00000 -0.00005 -0.00003 -0.00008 3.13891 D16 0.00517 -0.00000 0.00003 -0.00007 -0.00004 0.00514 D17 0.00733 0.00000 -0.00010 0.00012 0.00002 0.00735 D18 -3.12648 0.00000 -0.00002 0.00008 0.00006 -3.12642 D19 3.13054 0.00000 -0.00012 0.00010 -0.00002 3.13051 D20 0.00516 0.00000 0.00001 0.00001 0.00002 0.00518 D21 -0.02177 -0.00000 -0.00007 -0.00006 -0.00013 -0.02190 D22 3.13604 -0.00000 0.00007 -0.00016 -0.00009 3.13595 D23 -0.00429 0.00000 0.00010 -0.00003 0.00008 -0.00421 D24 -3.13612 0.00000 0.00004 -0.00002 0.00002 -3.13610 D25 3.12956 -0.00000 0.00002 0.00001 0.00003 3.12959 D26 -0.00227 -0.00000 -0.00004 0.00002 -0.00002 -0.00229 D27 0.01555 -0.00000 0.00006 -0.00011 -0.00006 0.01549 D28 -3.13927 -0.00000 -0.00001 -0.00000 -0.00002 -3.13928 D29 -3.13600 -0.00000 0.00012 -0.00012 -0.00000 -3.13601 D30 -0.00763 0.00000 0.00005 -0.00001 0.00004 -0.00760 D31 -0.02934 0.00000 -0.00021 0.00016 -0.00005 -0.02939 D32 2.26073 0.00000 -0.00041 0.00034 -0.00007 2.26066 D33 -2.09537 -0.00000 -0.00063 0.00040 -0.00023 -2.09560 D34 3.12496 -0.00000 -0.00014 0.00006 -0.00009 3.12487 D35 -0.86815 0.00000 -0.00035 0.00024 -0.00011 -0.86826 D36 1.05894 -0.00000 -0.00056 0.00029 -0.00027 1.05866 D37 0.03283 0.00000 0.00022 -0.00007 0.00015 0.03297 D38 -3.12465 0.00000 0.00009 0.00002 0.00011 -3.12455 D39 -2.25866 0.00000 0.00045 -0.00026 0.00019 -2.25847 D40 0.86704 0.00000 0.00032 -0.00017 0.00015 0.86719 D41 2.08656 0.00000 0.00069 -0.00036 0.00033 2.08688 D42 -1.07092 0.00000 0.00056 -0.00027 0.00029 -1.07064 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001848 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-3.590450D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020924 -0.008763 -0.002858 2 6 0 0.001913 0.035361 1.508830 3 7 0 1.263772 -0.016595 2.089996 4 6 0 1.564612 -0.034959 3.447123 5 6 0 2.936323 -0.116316 3.817961 6 6 0 3.388693 -0.140504 5.149994 7 6 0 2.481780 -0.078916 6.173699 8 6 0 1.043430 -0.007896 5.871659 9 6 0 0.628145 0.032380 4.462483 10 1 0 -0.426080 0.100702 4.235856 11 1 0 0.475379 -0.758340 6.435032 12 35 0 0.419963 1.728806 6.698438 13 1 0 2.786243 -0.092557 7.214101 14 1 0 4.452861 -0.198617 5.345638 15 1 0 3.682344 -0.155232 3.027832 16 1 0 2.052247 -0.071049 1.456731 17 8 0 -1.022263 0.097573 2.174708 18 1 0 0.724278 0.721389 -0.416275 19 1 0 0.328728 -1.003421 -0.345726 20 1 0 -0.983132 0.200185 -0.372750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512451 0.000000 3 N 2.434085 1.390231 0.000000 4 C 3.779686 2.490774 1.390193 0.000000 5 C 4.807263 3.737092 2.406914 1.423281 0.000000 6 C 6.157199 4.975869 3.727496 2.497634 1.406959 7 C 6.649104 5.284297 4.261931 2.877037 2.399481 8 C 5.962840 4.485633 3.788087 2.480068 2.795080 9 C 4.506626 3.019312 2.456647 1.382918 2.401084 10 H 4.263624 2.761180 2.733875 2.145544 3.395215 11 H 6.497293 5.012145 4.477844 3.261489 3.649315 12 Br 6.934389 5.474903 4.999618 3.871969 4.246609 13 H 7.729069 6.349723 5.346040 3.960533 3.399537 14 H 6.948706 5.881053 4.560990 3.460220 2.154172 15 H 4.755264 3.986134 2.597739 2.162188 1.087367 16 H 2.502110 2.053754 1.012760 2.049573 2.521715 17 O 2.416886 1.223193 2.290451 2.885919 4.291437 18 H 1.094871 2.167596 2.667783 4.025427 4.850118 19 H 1.096197 2.150641 2.789422 4.105001 4.992274 20 H 1.090233 2.130217 3.340762 4.597578 5.746682 6 7 8 9 10 6 C 0.000000 7 C 1.369035 0.000000 8 C 2.457365 1.471435 0.000000 9 C 2.850119 2.525194 1.469646 0.000000 10 H 3.930180 3.499020 2.201614 1.080471 0.000000 11 H 3.243524 2.134375 1.096922 2.130616 2.527243 12 Br 3.834756 2.791827 2.021982 2.814373 3.070965 13 H 2.150764 1.084122 2.201526 3.499199 4.384782 14 H 1.083563 2.141302 3.455038 3.932146 5.012511 15 H 2.142432 3.368034 3.882387 3.379579 4.289985 16 H 3.928243 4.736490 4.529160 3.327658 3.727618 17 O 5.325931 5.319905 4.236232 2.821704 2.145641 18 H 6.230995 6.867099 6.338125 4.928109 4.832276 19 H 6.349090 6.927715 6.337014 4.927617 4.772810 20 H 7.051923 7.412118 6.568325 5.099398 4.643216 11 12 13 14 15 11 H 0.000000 12 Br 2.501670 0.000000 13 H 2.527906 3.030273 0.000000 14 H 4.161782 4.670042 2.505996 0.000000 15 H 4.717773 5.259856 4.281562 2.442909 0.000000 16 H 5.267102 5.777484 5.804009 4.571960 2.265538 17 O 4.596290 5.020466 6.319522 6.333996 4.788012 18 H 7.013698 7.192123 7.945869 6.924477 4.623904 19 H 6.786770 7.556034 8.001253 7.074448 4.831880 20 H 7.027939 7.369333 8.476685 7.899938 5.784198 16 17 18 19 20 16 H 0.000000 17 O 3.161730 0.000000 18 H 2.428911 3.186337 0.000000 19 H 2.662459 3.064303 1.770991 0.000000 20 H 3.554447 2.549824 1.785720 1.780554 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.526573 -0.585191 -0.323897 2 6 0 3.058395 -0.638955 0.035364 3 7 0 2.370282 0.539970 -0.228034 4 6 0 1.030802 0.807694 0.030328 5 6 0 0.540613 2.102073 -0.301377 6 6 0 -0.789963 2.512426 -0.099607 7 6 0 -1.693128 1.637405 0.441584 8 6 0 -1.259609 0.284476 0.824682 9 6 0 0.137601 -0.096733 0.574998 10 1 0 0.456593 -1.094481 0.839878 11 1 0 -1.564789 0.038001 1.849062 12 35 0 -2.397351 -0.964168 -0.286553 13 1 0 -2.728241 1.910740 0.612317 14 1 0 -1.082527 3.515874 -0.385273 15 1 0 1.230607 2.816720 -0.743593 16 1 0 2.907757 1.297773 -0.631194 17 8 0 2.513576 -1.618036 0.526051 18 1 0 4.676790 -0.207822 -1.340642 19 1 0 5.057444 0.082715 0.364380 20 1 0 4.945358 -1.588298 -0.240209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3974297 0.4232487 0.3405474 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.1900332932 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.526573 -0.585191 -0.323897 2 C 2 1.9255 1.100 3.058395 -0.638955 0.035364 3 N 3 1.8300 1.100 2.370282 0.539970 -0.228034 4 C 4 1.9255 1.100 1.030802 0.807694 0.030328 5 C 5 1.9255 1.100 0.540613 2.102073 -0.301377 6 C 6 1.9255 1.100 -0.789963 2.512426 -0.099607 7 C 7 1.9255 1.100 -1.693128 1.637405 0.441584 8 C 8 1.9255 1.100 -1.259609 0.284476 0.824682 9 C 9 1.9255 1.100 0.137601 -0.096733 0.574998 10 H 10 1.4430 1.100 0.456593 -1.094481 0.839878 11 H 11 1.4430 1.100 -1.564789 0.038001 1.849062 12 Br 12 2.0945 1.100 -2.397351 -0.964168 -0.286553 13 H 13 1.4430 1.100 -2.728241 1.910740 0.612317 14 H 14 1.4430 1.100 -1.082527 3.515874 -0.385273 15 H 15 1.4430 1.100 1.230607 2.816720 -0.743593 16 H 16 1.4430 1.100 2.907757 1.297773 -0.631194 17 O 17 1.7500 1.100 2.513576 -1.618036 0.526051 18 H 18 1.4430 1.100 4.676790 -0.207822 -1.340642 19 H 19 1.4430 1.100 5.057444 0.082715 0.364380 20 H 20 1.4430 1.100 4.945358 -1.588298 -0.240209 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000016 -0.000007 0.000027 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. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1779 1652. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 944 380. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74775287 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000003586 0.000005041 0.000009261 2 6 0.000017820 0.000024734 -0.000020098 3 7 -0.000004197 0.000013008 -0.000033323 4 6 0.000026683 -0.000019107 0.000032398 5 6 -0.000019455 -0.000020182 -0.000002847 6 6 0.000008753 -0.000020074 -0.000008204 7 6 -0.000018157 -0.000004482 0.000002274 8 6 0.000002827 0.000019559 0.000005800 9 6 -0.000020405 0.000017896 0.000027417 10 1 0.000003411 0.000023819 -0.000013008 11 1 -0.000012725 0.000008829 -0.000000036 12 35 0.000021621 0.000013717 -0.000008958 13 1 -0.000002537 -0.000009402 0.000003197 14 1 -0.000004610 -0.000030818 0.000010137 15 1 -0.000000064 -0.000026721 0.000000104 16 1 0.000006252 -0.000015573 0.000006234 17 8 -0.000011564 0.000007512 -0.000007003 18 1 0.000014744 -0.000008613 -0.000005757 19 1 -0.000014325 0.000001382 -0.000002201 20 1 0.000002343 0.000019475 0.000004613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033323 RMS 0.000015060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040637 RMS 0.000007612 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.10D-07 DEPred=-3.59D-08 R= 5.86D+00 Trust test= 5.86D+00 RLast= 3.68D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00111 0.00297 0.01356 0.01576 0.01596 Eigenvalues --- 0.01721 0.01801 0.01881 0.01900 0.02039 Eigenvalues --- 0.02089 0.02252 0.03407 0.04051 0.07190 Eigenvalues --- 0.07287 0.07576 0.12123 0.13175 0.15639 Eigenvalues --- 0.15974 0.15999 0.16003 0.16008 0.16147 Eigenvalues --- 0.16268 0.17121 0.18477 0.20616 0.22217 Eigenvalues --- 0.22446 0.23221 0.24577 0.25954 0.32652 Eigenvalues --- 0.34070 0.34079 0.34198 0.34363 0.34699 Eigenvalues --- 0.34958 0.35038 0.35400 0.35423 0.35873 Eigenvalues --- 0.36240 0.40819 0.42724 0.43931 0.45539 Eigenvalues --- 0.45749 0.50564 0.69880 0.91825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.38516779D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00116950 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85812 -0.00001 0.00008 -0.00004 0.00004 2.85816 R2 2.06901 -0.00000 -0.00001 -0.00001 -0.00002 2.06898 R3 2.07151 -0.00000 0.00002 0.00000 0.00002 2.07153 R4 2.06024 0.00000 -0.00001 0.00001 -0.00000 2.06024 R5 2.62716 0.00001 -0.00009 0.00002 -0.00006 2.62709 R6 2.31150 0.00001 0.00002 0.00000 0.00003 2.31152 R7 2.62708 0.00004 -0.00001 0.00004 0.00004 2.62712 R8 1.91384 0.00000 0.00001 -0.00000 0.00001 1.91385 R9 2.68961 -0.00001 0.00006 -0.00003 0.00003 2.68964 R10 2.61334 0.00002 -0.00005 0.00003 -0.00002 2.61331 R11 2.65877 0.00000 -0.00002 0.00001 -0.00002 2.65875 R12 2.05483 0.00000 -0.00001 0.00000 -0.00000 2.05482 R13 2.58710 0.00001 0.00003 -0.00001 0.00002 2.58712 R14 2.04764 0.00000 0.00001 -0.00000 0.00001 2.04764 R15 2.78061 -0.00000 -0.00006 0.00001 -0.00005 2.78056 R16 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04870 R17 2.77723 0.00000 -0.00000 0.00001 0.00000 2.77723 R18 2.07288 0.00001 0.00002 0.00003 0.00005 2.07293 R19 3.82099 -0.00001 0.00011 -0.00016 -0.00006 3.82094 R20 2.04179 -0.00000 -0.00001 0.00000 -0.00000 2.04179 A1 1.94553 0.00001 0.00018 0.00009 0.00027 1.94580 A2 1.92050 0.00001 -0.00028 -0.00001 -0.00028 1.92022 A3 1.89857 -0.00002 0.00006 -0.00006 -0.00000 1.89857 A4 1.88244 -0.00000 0.00009 -0.00001 0.00007 1.88251 A5 1.91315 0.00000 0.00001 0.00003 0.00004 1.91319 A6 1.90327 0.00000 -0.00006 -0.00004 -0.00010 1.90317 A7 1.98813 0.00002 0.00006 0.00004 0.00010 1.98823 A8 2.16049 -0.00002 -0.00003 -0.00005 -0.00009 2.16041 A9 2.13449 0.00000 -0.00003 0.00001 -0.00002 2.13447 A10 2.22057 0.00000 -0.00011 0.00002 -0.00009 2.22048 A11 2.03451 0.00000 0.00004 0.00001 0.00005 2.03455 A12 2.02776 -0.00001 0.00006 -0.00003 0.00003 2.02779 A13 2.05293 -0.00001 0.00000 -0.00002 -0.00001 2.05292 A14 2.17678 0.00001 0.00003 0.00000 0.00003 2.17681 A15 2.05343 0.00000 -0.00003 0.00001 -0.00002 2.05341 A16 2.16221 0.00000 0.00001 0.00000 0.00002 2.16223 A17 2.06455 -0.00000 -0.00005 0.00001 -0.00004 2.06452 A18 2.05640 0.00000 0.00004 -0.00002 0.00002 2.05642 A19 2.08768 -0.00000 0.00001 -0.00002 -0.00000 2.08767 A20 2.08017 0.00001 -0.00007 0.00005 -0.00002 2.08015 A21 2.11530 -0.00000 0.00005 -0.00003 0.00002 2.11532 A22 2.09005 0.00000 -0.00006 0.00002 -0.00004 2.09001 A23 2.13057 -0.00000 0.00003 -0.00003 0.00000 2.13057 A24 2.06249 0.00000 0.00003 0.00000 0.00003 2.06253 A25 2.06504 -0.00000 0.00007 -0.00001 0.00006 2.06510 A26 1.94741 0.00000 -0.00009 -0.00007 -0.00016 1.94725 A27 1.83271 -0.00000 0.00015 0.00008 0.00022 1.83294 A28 1.94430 -0.00000 -0.00001 -0.00009 -0.00010 1.94419 A29 1.85605 0.00000 0.00017 0.00004 0.00021 1.85626 A30 1.79049 0.00000 -0.00031 0.00010 -0.00022 1.79027 A31 2.10752 -0.00001 -0.00001 -0.00002 -0.00003 2.10749 A32 2.10574 -0.00001 0.00020 -0.00008 0.00012 2.10587 A33 2.06981 0.00001 -0.00019 0.00009 -0.00010 2.06972 D1 -0.86985 -0.00000 0.00266 0.00091 0.00357 -0.86628 D2 2.28391 0.00001 0.00272 0.00107 0.00380 2.28771 D3 1.21782 0.00000 0.00270 0.00095 0.00364 1.22146 D4 -1.91161 0.00001 0.00276 0.00111 0.00388 -1.90774 D5 -2.98138 -0.00000 0.00250 0.00085 0.00335 -2.97803 D6 0.17237 0.00001 0.00257 0.00102 0.00358 0.17595 D7 -3.10487 0.00000 0.00074 0.00017 0.00091 -3.10396 D8 0.00707 -0.00000 0.00014 -0.00009 0.00005 0.00712 D9 0.02476 -0.00000 0.00068 0.00001 0.00069 0.02545 D10 3.13670 -0.00001 0.00007 -0.00025 -0.00018 3.13653 D11 3.12086 -0.00001 -0.00163 -0.00021 -0.00184 3.11902 D12 -0.03154 -0.00001 -0.00184 -0.00019 -0.00203 -0.03358 D13 0.00882 -0.00000 -0.00103 0.00005 -0.00098 0.00785 D14 3.13960 -0.00000 -0.00124 0.00007 -0.00117 3.13843 D15 3.13891 -0.00000 -0.00015 0.00011 -0.00004 3.13887 D16 0.00514 0.00000 -0.00007 0.00010 0.00003 0.00517 D17 0.00735 0.00000 0.00004 0.00009 0.00014 0.00749 D18 -3.12642 0.00000 0.00013 0.00009 0.00021 -3.12621 D19 3.13051 0.00000 -0.00005 -0.00017 -0.00021 3.13030 D20 0.00518 -0.00000 0.00003 -0.00004 -0.00000 0.00517 D21 -0.02190 -0.00000 -0.00026 -0.00015 -0.00041 -0.02230 D22 3.13595 -0.00000 -0.00018 -0.00002 -0.00020 3.13576 D23 -0.00421 0.00000 0.00015 -0.00004 0.00011 -0.00410 D24 -3.13610 0.00000 0.00005 -0.00005 -0.00000 -3.13610 D25 3.12959 -0.00000 0.00007 -0.00003 0.00003 3.12963 D26 -0.00229 -0.00000 -0.00004 -0.00004 -0.00008 -0.00237 D27 0.01549 -0.00000 -0.00012 0.00004 -0.00008 0.01542 D28 -3.13928 -0.00000 -0.00003 -0.00010 -0.00013 -3.13941 D29 -3.13601 -0.00000 -0.00001 0.00005 0.00004 -3.13597 D30 -0.00760 -0.00000 0.00007 -0.00009 -0.00002 -0.00761 D31 -0.02939 0.00000 -0.00010 -0.00009 -0.00019 -0.02958 D32 2.26066 -0.00000 -0.00014 -0.00032 -0.00046 2.26020 D33 -2.09560 0.00000 -0.00046 -0.00020 -0.00067 -2.09627 D34 3.12487 0.00000 -0.00018 0.00004 -0.00014 3.12474 D35 -0.86826 -0.00000 -0.00022 -0.00019 -0.00041 -0.86867 D36 1.05866 0.00000 -0.00054 -0.00007 -0.00061 1.05805 D37 0.03297 0.00000 0.00029 0.00015 0.00044 0.03342 D38 -3.12455 0.00000 0.00022 0.00002 0.00024 -3.12431 D39 -2.25847 0.00000 0.00037 0.00037 0.00074 -2.25773 D40 0.86719 0.00000 0.00029 0.00024 0.00054 0.86773 D41 2.08688 -0.00000 0.00065 0.00028 0.00093 2.08781 D42 -1.07064 -0.00000 0.00058 0.00015 0.00072 -1.06991 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004651 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-6.925815D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020886 -0.009319 -0.002924 2 6 0 0.002031 0.034995 1.508783 3 7 0 1.263941 -0.015373 2.089898 4 6 0 1.564689 -0.034188 3.447059 5 6 0 2.936378 -0.115958 3.817954 6 6 0 3.388695 -0.140575 5.149987 7 6 0 2.481744 -0.079156 6.173684 8 6 0 1.043458 -0.007773 5.871563 9 6 0 0.628220 0.033290 4.462394 10 1 0 -0.425993 0.102109 4.235874 11 1 0 0.475418 -0.758678 6.434382 12 35 0 0.419578 1.728044 6.699816 13 1 0 2.786158 -0.093247 7.214096 14 1 0 4.452851 -0.198989 5.345630 15 1 0 3.682403 -0.154782 3.027826 16 1 0 2.052492 -0.068937 1.456645 17 8 0 -1.022205 0.095850 2.174719 18 1 0 0.725881 0.719024 -0.416705 19 1 0 0.326267 -1.004866 -0.345416 20 1 0 -0.982732 0.201762 -0.372792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512474 0.000000 3 N 2.434159 1.390198 0.000000 4 C 3.779726 2.490703 1.390212 0.000000 5 C 4.807345 3.737037 2.406935 1.423298 0.000000 6 C 6.157261 4.975810 3.727519 2.497655 1.406951 7 C 6.649150 5.284252 4.261974 2.877064 2.399482 8 C 5.962822 4.485560 3.788094 2.480040 2.795024 9 C 4.506632 3.019260 2.456673 1.382907 2.401076 10 H 4.263746 2.761293 2.734025 2.145605 3.395254 11 H 6.496695 5.011541 4.477590 3.261211 3.648987 12 Br 6.935713 5.476092 5.000380 3.872618 4.247324 13 H 7.729111 6.349678 5.346084 3.960561 3.399539 14 H 6.948764 5.880981 4.560992 3.460232 2.154154 15 H 4.755346 3.986056 2.597711 2.162178 1.087365 16 H 2.502263 2.053756 1.012764 2.049611 2.521753 17 O 2.416863 1.223206 2.290421 2.885789 4.291323 18 H 1.094860 2.167800 2.666816 4.024872 4.849311 19 H 1.096208 2.150463 2.790893 4.105943 4.993644 20 H 1.090233 2.130233 3.340589 4.597422 5.746540 6 7 8 9 10 6 C 0.000000 7 C 1.369046 0.000000 8 C 2.457325 1.471408 0.000000 9 C 2.850128 2.525215 1.469648 0.000000 10 H 3.930183 3.498986 2.201553 1.080469 0.000000 11 H 3.243286 2.134259 1.096947 2.130564 2.527238 12 Br 3.835279 2.792010 2.021952 2.814566 3.070776 13 H 2.150775 1.084123 2.201524 3.499224 4.384733 14 H 1.083566 2.141330 3.455015 3.932157 5.012518 15 H 2.142437 3.368045 3.882330 3.379554 4.290022 16 H 3.928275 4.736541 4.529171 3.327690 3.727769 17 O 5.325800 5.319775 4.236077 2.821572 2.145662 18 H 6.230373 6.866831 6.338091 4.928019 4.832586 19 H 6.350190 6.928325 6.337143 4.927877 4.772788 20 H 7.051784 7.412008 6.568205 5.099272 4.643242 11 12 13 14 15 11 H 0.000000 12 Br 2.501472 0.000000 13 H 2.527899 3.030229 0.000000 14 H 4.161562 4.670607 2.506034 0.000000 15 H 4.717422 5.260663 4.281576 2.442900 0.000000 16 H 5.266951 5.778096 5.804058 4.571962 2.265521 17 O 4.595413 5.021882 6.319391 6.333864 4.787895 18 H 7.013111 7.194221 7.945668 6.923695 4.622699 19 H 6.785905 7.557301 8.001770 7.075743 4.833741 20 H 7.027536 7.370061 8.476581 7.899780 5.784014 16 17 18 19 20 16 H 0.000000 17 O 3.161731 0.000000 18 H 2.426978 3.187417 0.000000 19 H 2.665191 3.062847 1.771037 0.000000 20 H 3.554252 2.550017 1.785735 1.780500 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.527069 -0.585419 -0.323537 2 6 0 3.058765 -0.639094 0.035319 3 7 0 2.370494 0.539477 -0.229075 4 6 0 1.031102 0.807335 0.029710 5 6 0 0.541153 2.102059 -0.301073 6 6 0 -0.789290 2.512598 -0.098858 7 6 0 -1.692569 1.637473 0.442003 8 6 0 -1.259270 0.284239 0.824169 9 6 0 0.137725 -0.097284 0.573745 10 1 0 0.456344 -1.095370 0.837789 11 1 0 -1.563949 0.037534 1.848669 12 35 0 -2.398214 -0.963829 -0.286427 13 1 0 -2.727565 1.910983 0.613170 14 1 0 -1.081627 3.516314 -0.383830 15 1 0 1.231258 2.816789 -0.742975 16 1 0 2.907876 1.297128 -0.632655 17 8 0 2.514042 -1.617868 0.526757 18 1 0 4.678037 -0.205399 -1.339170 19 1 0 5.058058 0.080205 0.366874 20 1 0 4.945149 -1.589022 -0.242318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3977120 0.4231031 0.3404597 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.1525745138 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.527069 -0.585419 -0.323537 2 C 2 1.9255 1.100 3.058765 -0.639094 0.035319 3 N 3 1.8300 1.100 2.370494 0.539477 -0.229075 4 C 4 1.9255 1.100 1.031102 0.807335 0.029710 5 C 5 1.9255 1.100 0.541153 2.102059 -0.301073 6 C 6 1.9255 1.100 -0.789290 2.512598 -0.098858 7 C 7 1.9255 1.100 -1.692569 1.637473 0.442003 8 C 8 1.9255 1.100 -1.259270 0.284239 0.824169 9 C 9 1.9255 1.100 0.137725 -0.097284 0.573745 10 H 10 1.4430 1.100 0.456344 -1.095370 0.837789 11 H 11 1.4430 1.100 -1.563949 0.037534 1.848669 12 Br 12 2.0945 1.100 -2.398214 -0.963829 -0.286427 13 H 13 1.4430 1.100 -2.727565 1.910983 0.613170 14 H 14 1.4430 1.100 -1.081627 3.516314 -0.383830 15 H 15 1.4430 1.100 1.231258 2.816789 -0.742975 16 H 16 1.4430 1.100 2.907876 1.297128 -0.632655 17 O 17 1.7500 1.100 2.514042 -1.617868 0.526757 18 H 18 1.4430 1.100 4.678037 -0.205399 -1.339170 19 H 19 1.4430 1.100 5.058058 0.080205 0.366874 20 H 20 1.4430 1.100 4.945149 -1.589022 -0.242318 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000018 0.000067 Ang= -0.01 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. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1786 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1786 1659. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74775339 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000012710 0.000005766 0.000025900 2 6 -0.000012198 0.000034652 -0.000030998 3 7 0.000007896 0.000006472 -0.000019396 4 6 0.000043914 -0.000012087 0.000021892 5 6 -0.000034877 -0.000009301 -0.000014024 6 6 0.000009585 -0.000022746 0.000000123 7 6 -0.000001105 -0.000000542 -0.000009041 8 6 -0.000014931 0.000023335 0.000025806 9 6 -0.000027788 0.000012063 0.000045229 10 1 0.000006360 0.000021834 -0.000023477 11 1 -0.000008748 0.000002288 -0.000007970 12 35 0.000027195 0.000013344 -0.000017428 13 1 -0.000003328 -0.000012143 0.000002069 14 1 -0.000007773 -0.000029918 0.000012725 15 1 0.000001979 -0.000027297 0.000002796 16 1 0.000003846 -0.000024003 0.000007068 17 8 -0.000003175 0.000007535 -0.000015297 18 1 0.000014084 -0.000010971 -0.000004625 19 1 -0.000012196 0.000004420 -0.000005523 20 1 -0.000001448 0.000017298 0.000004173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045229 RMS 0.000017828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032348 RMS 0.000009275 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.16D-07 DEPred=-6.93D-08 R= 7.46D+00 Trust test= 7.46D+00 RLast= 9.76D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00082 0.00268 0.01432 0.01576 0.01578 Eigenvalues --- 0.01734 0.01843 0.01878 0.01902 0.02038 Eigenvalues --- 0.02115 0.02252 0.03412 0.03970 0.07215 Eigenvalues --- 0.07301 0.07749 0.12144 0.13193 0.15380 Eigenvalues --- 0.15981 0.15998 0.16003 0.16006 0.16161 Eigenvalues --- 0.16232 0.16997 0.17718 0.20573 0.22130 Eigenvalues --- 0.22447 0.23442 0.24602 0.25846 0.32122 Eigenvalues --- 0.34059 0.34069 0.34090 0.34438 0.34541 Eigenvalues --- 0.34944 0.35060 0.35391 0.35410 0.35860 Eigenvalues --- 0.36145 0.40637 0.42895 0.44571 0.45541 Eigenvalues --- 0.45913 0.50928 0.63363 0.91973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.98149231D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57934 -0.57934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066985 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85816 -0.00002 0.00002 -0.00005 -0.00003 2.85813 R2 2.06898 -0.00000 -0.00001 -0.00000 -0.00001 2.06897 R3 2.07153 -0.00000 0.00001 -0.00000 0.00001 2.07154 R4 2.06024 0.00000 -0.00000 0.00001 0.00001 2.06025 R5 2.62709 0.00003 -0.00004 0.00005 0.00001 2.62710 R6 2.31152 -0.00000 0.00001 -0.00001 0.00001 2.31153 R7 2.62712 0.00003 0.00002 0.00004 0.00007 2.62719 R8 1.91385 -0.00000 0.00000 -0.00000 0.00000 1.91385 R9 2.68964 -0.00002 0.00002 -0.00005 -0.00003 2.68962 R10 2.61331 0.00003 -0.00001 0.00004 0.00003 2.61335 R11 2.65875 0.00001 -0.00001 0.00001 0.00000 2.65875 R12 2.05482 0.00000 -0.00000 0.00001 0.00001 2.05483 R13 2.58712 -0.00000 0.00001 0.00000 0.00001 2.58713 R14 2.04764 -0.00000 0.00000 -0.00000 0.00000 2.04765 R15 2.78056 0.00000 -0.00003 0.00002 -0.00001 2.78055 R16 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R17 2.77723 0.00000 0.00000 0.00001 0.00001 2.77724 R18 2.07293 0.00000 0.00003 0.00000 0.00003 2.07296 R19 3.82094 -0.00001 -0.00003 -0.00006 -0.00009 3.82084 R20 2.04179 -0.00000 -0.00000 0.00001 0.00000 2.04179 A1 1.94580 0.00001 0.00016 0.00004 0.00019 1.94599 A2 1.92022 0.00001 -0.00016 0.00006 -0.00010 1.92012 A3 1.89857 -0.00002 -0.00000 -0.00008 -0.00008 1.89849 A4 1.88251 -0.00001 0.00004 -0.00002 0.00002 1.88253 A5 1.91319 0.00001 0.00002 0.00002 0.00004 1.91323 A6 1.90317 -0.00000 -0.00006 -0.00002 -0.00008 1.90309 A7 1.98823 0.00001 0.00006 0.00004 0.00010 1.98833 A8 2.16041 -0.00002 -0.00005 -0.00004 -0.00009 2.16032 A9 2.13447 0.00001 -0.00001 0.00000 -0.00001 2.13446 A10 2.22048 0.00002 -0.00005 0.00003 -0.00002 2.22045 A11 2.03455 -0.00000 0.00003 0.00001 0.00003 2.03459 A12 2.02779 -0.00002 0.00002 -0.00004 -0.00003 2.02776 A13 2.05292 -0.00001 -0.00001 -0.00002 -0.00002 2.05289 A14 2.17681 0.00001 0.00002 -0.00001 0.00001 2.17681 A15 2.05341 0.00001 -0.00001 0.00003 0.00002 2.05343 A16 2.16223 0.00000 0.00001 -0.00001 0.00000 2.16223 A17 2.06452 0.00000 -0.00002 0.00002 -0.00000 2.06451 A18 2.05642 -0.00000 0.00001 -0.00001 0.00000 2.05642 A19 2.08767 -0.00000 -0.00000 -0.00001 -0.00001 2.08766 A20 2.08015 0.00001 -0.00001 0.00005 0.00004 2.08019 A21 2.11532 -0.00001 0.00001 -0.00004 -0.00003 2.11529 A22 2.09001 0.00001 -0.00002 0.00004 0.00002 2.09003 A23 2.13057 -0.00001 0.00000 -0.00003 -0.00002 2.13055 A24 2.06253 -0.00000 0.00002 -0.00002 0.00000 2.06253 A25 2.06510 -0.00000 0.00003 -0.00004 -0.00001 2.06509 A26 1.94725 0.00000 -0.00009 0.00001 -0.00008 1.94717 A27 1.83294 -0.00000 0.00013 -0.00006 0.00007 1.83301 A28 1.94419 -0.00000 -0.00006 -0.00002 -0.00008 1.94411 A29 1.85626 -0.00000 0.00012 -0.00005 0.00008 1.85634 A30 1.79027 0.00001 -0.00012 0.00017 0.00005 1.79032 A31 2.10749 -0.00001 -0.00002 -0.00000 -0.00002 2.10747 A32 2.10587 -0.00002 0.00007 -0.00012 -0.00005 2.10582 A33 2.06972 0.00003 -0.00006 0.00012 0.00007 2.06978 D1 -0.86628 -0.00000 0.00207 0.00003 0.00209 -0.86418 D2 2.28771 0.00001 0.00220 0.00015 0.00235 2.29005 D3 1.22146 0.00000 0.00211 0.00006 0.00218 1.22364 D4 -1.90774 0.00001 0.00225 0.00018 0.00243 -1.90531 D5 -2.97803 -0.00000 0.00194 0.00003 0.00197 -2.97606 D6 0.17595 0.00000 0.00208 0.00015 0.00223 0.17818 D7 -3.10396 0.00000 0.00053 -0.00003 0.00050 -3.10346 D8 0.00712 -0.00000 0.00003 -0.00013 -0.00010 0.00701 D9 0.02545 -0.00000 0.00040 -0.00015 0.00025 0.02570 D10 3.13653 -0.00001 -0.00010 -0.00025 -0.00035 3.13617 D11 3.11902 0.00000 -0.00107 0.00023 -0.00084 3.11818 D12 -0.03358 -0.00000 -0.00118 0.00017 -0.00101 -0.03459 D13 0.00785 0.00001 -0.00057 0.00032 -0.00024 0.00761 D14 3.13843 0.00000 -0.00068 0.00027 -0.00041 3.13802 D15 3.13887 0.00000 -0.00003 0.00003 0.00000 3.13887 D16 0.00517 0.00000 0.00002 -0.00001 0.00001 0.00518 D17 0.00749 0.00000 0.00008 0.00008 0.00016 0.00765 D18 -3.12621 0.00000 0.00012 0.00004 0.00017 -3.12604 D19 3.13030 -0.00000 -0.00012 0.00005 -0.00008 3.13022 D20 0.00517 -0.00000 -0.00000 -0.00001 -0.00002 0.00516 D21 -0.02230 -0.00000 -0.00024 -0.00001 -0.00025 -0.02255 D22 3.13576 -0.00000 -0.00011 -0.00007 -0.00019 3.13557 D23 -0.00410 -0.00000 0.00007 -0.00006 0.00001 -0.00410 D24 -3.13610 -0.00000 -0.00000 -0.00003 -0.00003 -3.13613 D25 3.12963 -0.00000 0.00002 -0.00002 0.00000 3.12963 D26 -0.00237 0.00000 -0.00005 0.00001 -0.00004 -0.00241 D27 0.01542 -0.00000 -0.00004 -0.00003 -0.00008 0.01534 D28 -3.13941 -0.00000 -0.00008 -0.00001 -0.00009 -3.13950 D29 -3.13597 -0.00000 0.00002 -0.00006 -0.00004 -3.13601 D30 -0.00761 -0.00000 -0.00001 -0.00004 -0.00005 -0.00766 D31 -0.02958 0.00000 -0.00011 0.00010 -0.00001 -0.02959 D32 2.26020 -0.00001 -0.00027 0.00004 -0.00022 2.25998 D33 -2.09627 0.00001 -0.00039 0.00022 -0.00016 -2.09643 D34 3.12474 0.00000 -0.00008 0.00008 -0.00000 3.12474 D35 -0.86867 -0.00001 -0.00024 0.00002 -0.00021 -0.86888 D36 1.05805 0.00001 -0.00035 0.00020 -0.00015 1.05790 D37 0.03342 0.00000 0.00026 -0.00008 0.00018 0.03360 D38 -3.12431 0.00000 0.00014 -0.00002 0.00012 -3.12419 D39 -2.25773 0.00000 0.00043 -0.00004 0.00039 -2.25734 D40 0.86773 0.00000 0.00031 0.00002 0.00033 0.86806 D41 2.08781 -0.00001 0.00054 -0.00021 0.00033 2.08814 D42 -1.06991 -0.00001 0.00042 -0.00015 0.00027 -1.06964 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-2.990768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020859 -0.009591 -0.002966 2 6 0 0.002106 0.034837 1.508723 3 7 0 1.264044 -0.014737 2.089860 4 6 0 1.564742 -0.033808 3.447065 5 6 0 2.936407 -0.115677 3.817965 6 6 0 3.388701 -0.140552 5.150002 7 6 0 2.481715 -0.079310 6.173687 8 6 0 1.043444 -0.007747 5.871562 9 6 0 0.628240 0.033701 4.462390 10 1 0 -0.425942 0.102765 4.235794 11 1 0 0.475432 -0.758933 6.434067 12 35 0 0.419496 1.727696 6.700427 13 1 0 2.786117 -0.093684 7.214100 14 1 0 4.452844 -0.199055 5.345695 15 1 0 3.682445 -0.154366 3.027838 16 1 0 2.052653 -0.067986 1.456650 17 8 0 -1.022183 0.094889 2.174658 18 1 0 0.726885 0.717599 -0.416999 19 1 0 0.324662 -1.005678 -0.345306 20 1 0 -0.982508 0.202869 -0.372739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512458 0.000000 3 N 2.434227 1.390203 0.000000 4 C 3.779798 2.490725 1.390247 0.000000 5 C 4.807410 3.737027 2.406934 1.423283 0.000000 6 C 6.157320 4.975811 3.727527 2.497642 1.406951 7 C 6.649190 5.284258 4.261987 2.877044 2.399478 8 C 5.962866 4.485595 3.788137 2.480044 2.795035 9 C 4.506683 3.019303 2.456723 1.382923 2.401089 10 H 4.263724 2.761296 2.734025 2.145593 3.395245 11 H 6.496426 5.011300 4.477485 3.261071 3.648858 12 Br 6.936322 5.476658 5.000666 3.872835 4.247523 13 H 7.729151 6.349690 5.346099 3.960543 3.399531 14 H 6.948854 5.880997 4.561017 3.460237 2.154180 15 H 4.755413 3.986026 2.597684 2.162164 1.087368 16 H 2.502415 2.053783 1.012765 2.049628 2.521726 17 O 2.416796 1.223211 2.290425 2.885786 4.291297 18 H 1.094852 2.167919 2.666309 4.024625 4.848841 19 H 1.096213 2.150381 2.791852 4.106629 4.994610 20 H 1.090237 2.130165 3.340471 4.597325 5.746422 6 7 8 9 10 6 C 0.000000 7 C 1.369053 0.000000 8 C 2.457339 1.471402 0.000000 9 C 2.850143 2.525208 1.469653 0.000000 10 H 3.930201 3.499007 2.201601 1.080470 0.000000 11 H 3.243201 2.134211 1.096964 2.130523 2.527331 12 Br 3.835407 2.792037 2.021903 2.814606 3.070762 13 H 2.150769 1.084125 2.201523 3.499224 4.384772 14 H 1.083568 2.141322 3.455017 3.932174 5.012537 15 H 2.142441 3.368048 3.882343 3.379567 4.290002 16 H 3.928248 4.736524 4.529192 3.327726 3.727764 17 O 5.325786 5.319763 4.236089 2.821588 2.145658 18 H 6.230023 6.866705 6.338166 4.928071 4.832754 19 H 6.350998 6.928802 6.337346 4.928124 4.772686 20 H 7.051672 7.411893 6.568116 5.099177 4.643099 11 12 13 14 15 11 H 0.000000 12 Br 2.501479 0.000000 13 H 2.527899 3.030211 0.000000 14 H 4.161469 4.670713 2.505997 0.000000 15 H 4.717290 5.260884 4.281574 2.442943 0.000000 16 H 5.266850 5.778310 5.804038 4.571954 2.265462 17 O 4.595044 5.022657 6.319390 6.333862 4.787857 18 H 7.012880 7.195314 7.945584 6.923271 4.621966 19 H 6.785537 7.557955 8.002194 7.076723 4.835033 20 H 7.027323 7.370237 8.476474 7.899689 5.783886 16 17 18 19 20 16 H 0.000000 17 O 3.161753 0.000000 18 H 2.425978 3.188055 0.000000 19 H 2.666882 3.061937 1.771047 0.000000 20 H 3.554185 2.549994 1.785757 1.780459 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.527322 -0.585440 -0.323392 2 6 0 3.058980 -0.639097 0.035247 3 7 0 2.370548 0.539280 -0.229621 4 6 0 1.031177 0.807171 0.029427 5 6 0 0.541303 2.102003 -0.300982 6 6 0 -0.789075 2.512615 -0.098490 7 6 0 -1.692348 1.637430 0.442301 8 6 0 -1.259149 0.284041 0.824009 9 6 0 0.137753 -0.097585 0.573200 10 1 0 0.456342 -1.095805 0.836777 11 1 0 -1.563513 0.037247 1.848599 12 35 0 -2.398582 -0.963665 -0.286403 13 1 0 -2.727276 1.911030 0.613745 14 1 0 -1.081395 3.516426 -0.383148 15 1 0 1.231416 2.816772 -0.742819 16 1 0 2.907849 1.296938 -0.633297 17 8 0 2.514401 -1.617711 0.527175 18 1 0 4.678746 -0.203797 -1.338341 19 1 0 5.058456 0.078755 0.368291 20 1 0 4.944924 -1.589367 -0.243684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3978800 0.4230313 0.3404220 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.1372610343 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.527322 -0.585440 -0.323392 2 C 2 1.9255 1.100 3.058980 -0.639097 0.035247 3 N 3 1.8300 1.100 2.370548 0.539280 -0.229621 4 C 4 1.9255 1.100 1.031177 0.807171 0.029427 5 C 5 1.9255 1.100 0.541303 2.102003 -0.300982 6 C 6 1.9255 1.100 -0.789075 2.512615 -0.098490 7 C 7 1.9255 1.100 -1.692348 1.637430 0.442301 8 C 8 1.9255 1.100 -1.259149 0.284041 0.824009 9 C 9 1.9255 1.100 0.137753 -0.097585 0.573200 10 H 10 1.4430 1.100 0.456342 -1.095805 0.836777 11 H 11 1.4430 1.100 -1.563513 0.037247 1.848599 12 Br 12 2.0945 1.100 -2.398582 -0.963665 -0.286403 13 H 13 1.4430 1.100 -2.727276 1.911030 0.613745 14 H 14 1.4430 1.100 -1.081395 3.516426 -0.383148 15 H 15 1.4430 1.100 1.231416 2.816772 -0.742819 16 H 16 1.4430 1.100 2.907849 1.296938 -0.633297 17 O 17 1.7500 1.100 2.514401 -1.617711 0.527175 18 H 18 1.4430 1.100 4.678746 -0.203797 -1.338341 19 H 19 1.4430 1.100 5.058456 0.078755 0.368291 20 H 20 1.4430 1.100 4.944924 -1.589367 -0.243684 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000009 0.000021 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. Inv3: Mode=1 IEnd= 9558675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1769 1519. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1769 1519. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74775365 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000014756 0.000013203 0.000020242 2 6 -0.000010313 0.000017335 -0.000018398 3 7 0.000004197 0.000004017 -0.000003844 4 6 0.000025660 -0.000003183 0.000008033 5 6 -0.000023961 -0.000009995 -0.000012777 6 6 0.000002062 -0.000022537 0.000007688 7 6 0.000010031 0.000001157 -0.000010951 8 6 -0.000021619 0.000014153 0.000023828 9 6 -0.000014579 0.000010210 0.000025408 10 1 0.000005091 0.000019781 -0.000017368 11 1 -0.000008054 0.000007251 -0.000007484 12 35 0.000025256 0.000014758 -0.000016485 13 1 -0.000005161 -0.000012481 0.000000840 14 1 -0.000008349 -0.000030265 0.000009144 15 1 0.000000839 -0.000027103 0.000005019 16 1 0.000000626 -0.000023198 0.000004116 17 8 0.000000693 0.000016759 -0.000011236 18 1 0.000012948 -0.000010392 -0.000003269 19 1 -0.000010375 0.000003843 -0.000001848 20 1 0.000000252 0.000016688 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030265 RMS 0.000014050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019404 RMS 0.000006038 Search for a local minimum. Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.59D-07 DEPred=-2.99D-08 R= 8.67D+00 Trust test= 8.67D+00 RLast= 5.72D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00066 0.00257 0.01479 0.01568 0.01583 Eigenvalues --- 0.01729 0.01831 0.01888 0.01915 0.02041 Eigenvalues --- 0.02143 0.02248 0.03447 0.04015 0.06918 Eigenvalues --- 0.07334 0.07540 0.12145 0.12989 0.14694 Eigenvalues --- 0.15969 0.15989 0.16003 0.16003 0.16091 Eigenvalues --- 0.16167 0.16544 0.17245 0.20594 0.22077 Eigenvalues --- 0.22502 0.23522 0.24622 0.26454 0.31188 Eigenvalues --- 0.34046 0.34070 0.34117 0.34427 0.34630 Eigenvalues --- 0.34946 0.35189 0.35354 0.35407 0.35634 Eigenvalues --- 0.36511 0.40663 0.42754 0.44430 0.45545 Eigenvalues --- 0.45971 0.52080 0.59389 0.91944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.16128561D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85346 -0.85346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059848 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85813 -0.00002 -0.00002 -0.00003 -0.00005 2.85808 R2 2.06897 -0.00000 -0.00001 -0.00001 -0.00002 2.06895 R3 2.07154 -0.00000 0.00001 -0.00000 0.00001 2.07155 R4 2.06025 0.00000 0.00001 0.00001 0.00001 2.06026 R5 2.62710 0.00001 0.00001 0.00001 0.00002 2.62712 R6 2.31153 -0.00000 0.00001 -0.00000 0.00000 2.31154 R7 2.62719 0.00001 0.00006 -0.00000 0.00005 2.62724 R8 1.91385 -0.00000 0.00000 -0.00000 -0.00000 1.91385 R9 2.68962 -0.00002 -0.00002 -0.00002 -0.00005 2.68957 R10 2.61335 0.00001 0.00003 0.00001 0.00003 2.61338 R11 2.65875 0.00000 0.00000 0.00001 0.00001 2.65876 R12 2.05483 0.00000 0.00000 -0.00000 0.00000 2.05483 R13 2.58713 -0.00001 0.00001 -0.00001 -0.00000 2.58713 R14 2.04765 -0.00000 0.00000 -0.00001 -0.00000 2.04764 R15 2.78055 0.00001 -0.00001 0.00002 0.00001 2.78056 R16 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 R17 2.77724 -0.00000 0.00001 0.00000 0.00001 2.77725 R18 2.07296 -0.00000 0.00003 -0.00001 0.00002 2.07298 R19 3.82084 -0.00001 -0.00008 -0.00005 -0.00013 3.82071 R20 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 A1 1.94599 0.00001 0.00017 0.00001 0.00018 1.94617 A2 1.92012 0.00000 -0.00009 0.00001 -0.00008 1.92004 A3 1.89849 -0.00001 -0.00007 -0.00000 -0.00007 1.89842 A4 1.88253 -0.00000 0.00002 -0.00002 -0.00000 1.88253 A5 1.91323 0.00000 0.00003 0.00001 0.00005 1.91328 A6 1.90309 -0.00000 -0.00007 -0.00001 -0.00008 1.90301 A7 1.98833 -0.00001 0.00008 -0.00002 0.00006 1.98839 A8 2.16032 -0.00001 -0.00008 0.00001 -0.00007 2.16025 A9 2.13446 0.00001 -0.00001 0.00002 0.00001 2.13447 A10 2.22045 0.00002 -0.00002 0.00003 0.00001 2.22046 A11 2.03459 -0.00001 0.00003 -0.00002 0.00001 2.03460 A12 2.02776 -0.00001 -0.00002 -0.00002 -0.00004 2.02773 A13 2.05289 -0.00001 -0.00002 -0.00000 -0.00002 2.05287 A14 2.17681 0.00000 0.00001 -0.00001 -0.00001 2.17680 A15 2.05343 0.00001 0.00001 0.00001 0.00003 2.05346 A16 2.16223 0.00000 0.00000 -0.00001 -0.00001 2.16222 A17 2.06451 0.00000 -0.00000 0.00002 0.00002 2.06453 A18 2.05642 -0.00000 0.00000 -0.00001 -0.00001 2.05642 A19 2.08766 -0.00000 -0.00001 -0.00000 -0.00001 2.08765 A20 2.08019 0.00001 0.00003 0.00002 0.00005 2.08024 A21 2.11529 -0.00001 -0.00002 -0.00002 -0.00004 2.11526 A22 2.09003 0.00001 0.00002 0.00002 0.00004 2.09007 A23 2.13055 -0.00000 -0.00002 -0.00001 -0.00003 2.13052 A24 2.06253 -0.00000 0.00000 -0.00002 -0.00001 2.06252 A25 2.06509 -0.00001 -0.00001 -0.00003 -0.00004 2.06505 A26 1.94717 0.00000 -0.00007 0.00002 -0.00005 1.94712 A27 1.83301 -0.00000 0.00006 -0.00003 0.00003 1.83303 A28 1.94411 -0.00000 -0.00007 -0.00000 -0.00007 1.94404 A29 1.85634 -0.00000 0.00007 -0.00004 0.00002 1.85637 A30 1.79032 0.00001 0.00004 0.00011 0.00015 1.79047 A31 2.10747 -0.00000 -0.00002 0.00001 -0.00001 2.10746 A32 2.10582 -0.00001 -0.00004 -0.00006 -0.00010 2.10572 A33 2.06978 0.00002 0.00006 0.00005 0.00011 2.06990 D1 -0.86418 0.00000 0.00179 0.00010 0.00189 -0.86229 D2 2.29005 0.00000 0.00200 0.00007 0.00207 2.29213 D3 1.22364 0.00000 0.00186 0.00010 0.00195 1.22559 D4 -1.90531 0.00000 0.00207 0.00006 0.00213 -1.90318 D5 -2.97606 -0.00000 0.00168 0.00008 0.00177 -2.97430 D6 0.17818 0.00000 0.00190 0.00005 0.00195 0.18012 D7 -3.10346 -0.00000 0.00043 -0.00008 0.00034 -3.10312 D8 0.00701 -0.00000 -0.00009 -0.00009 -0.00018 0.00683 D9 0.02570 -0.00000 0.00021 -0.00005 0.00016 0.02586 D10 3.13617 -0.00000 -0.00030 -0.00006 -0.00036 3.13581 D11 3.11818 0.00000 -0.00072 0.00030 -0.00042 3.11777 D12 -0.03459 0.00000 -0.00086 0.00032 -0.00054 -0.03513 D13 0.00761 0.00001 -0.00021 0.00031 0.00011 0.00771 D14 3.13802 0.00001 -0.00035 0.00033 -0.00002 3.13800 D15 3.13887 0.00000 0.00000 0.00003 0.00003 3.13890 D16 0.00518 0.00000 0.00001 0.00003 0.00003 0.00521 D17 0.00765 0.00000 0.00014 0.00001 0.00014 0.00780 D18 -3.12604 0.00000 0.00014 0.00001 0.00015 -3.12589 D19 3.13022 -0.00000 -0.00007 0.00002 -0.00005 3.13017 D20 0.00516 -0.00000 -0.00001 0.00000 -0.00001 0.00515 D21 -0.02255 -0.00000 -0.00021 0.00004 -0.00018 -0.02273 D22 3.13557 -0.00000 -0.00016 0.00002 -0.00014 3.13543 D23 -0.00410 -0.00000 0.00001 -0.00004 -0.00003 -0.00412 D24 -3.13613 -0.00000 -0.00003 -0.00001 -0.00004 -3.13617 D25 3.12963 -0.00000 0.00000 -0.00004 -0.00004 3.12959 D26 -0.00241 0.00000 -0.00003 -0.00001 -0.00004 -0.00245 D27 0.01534 0.00000 -0.00007 0.00002 -0.00005 0.01529 D28 -3.13950 -0.00000 -0.00008 -0.00002 -0.00009 -3.13960 D29 -3.13601 0.00000 -0.00003 -0.00001 -0.00004 -3.13605 D30 -0.00766 -0.00000 -0.00004 -0.00004 -0.00008 -0.00774 D31 -0.02959 -0.00000 -0.00001 0.00003 0.00002 -0.02957 D32 2.25998 -0.00001 -0.00019 0.00001 -0.00018 2.25980 D33 -2.09643 0.00001 -0.00014 0.00013 -0.00001 -2.09644 D34 3.12474 0.00000 -0.00000 0.00006 0.00006 3.12479 D35 -0.86888 -0.00000 -0.00018 0.00005 -0.00014 -0.86902 D36 1.05790 0.00001 -0.00013 0.00016 0.00003 1.05793 D37 0.03360 0.00000 0.00015 -0.00005 0.00010 0.03370 D38 -3.12419 0.00000 0.00010 -0.00004 0.00006 -3.12413 D39 -2.25734 0.00000 0.00033 -0.00005 0.00029 -2.25706 D40 0.86806 0.00000 0.00028 -0.00003 0.00025 0.86830 D41 2.08814 -0.00001 0.00028 -0.00015 0.00013 2.08827 D42 -1.06964 -0.00001 0.00023 -0.00014 0.00009 -1.06955 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003017 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-2.080663D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020857 -0.009764 -0.002977 2 6 0 0.002144 0.034780 1.508681 3 7 0 1.264094 -0.014322 2.089856 4 6 0 1.564776 -0.033558 3.447090 5 6 0 2.936425 -0.115376 3.817966 6 6 0 3.388714 -0.140433 5.150006 7 6 0 2.481705 -0.079396 6.173680 8 6 0 1.043420 -0.007797 5.871591 9 6 0 0.628242 0.033888 4.462413 10 1 0 -0.425909 0.103039 4.235691 11 1 0 0.475492 -0.759242 6.433856 12 35 0 0.419426 1.727402 6.700767 13 1 0 2.786110 -0.094002 7.214091 14 1 0 4.452847 -0.198918 5.345752 15 1 0 3.682479 -0.153869 3.027842 16 1 0 2.052733 -0.067524 1.456682 17 8 0 -1.022198 0.094360 2.174581 18 1 0 0.727969 0.716238 -0.417215 19 1 0 0.323066 -1.006391 -0.345172 20 1 0 -0.982230 0.204118 -0.372709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512430 0.000000 3 N 2.434257 1.390213 0.000000 4 C 3.779842 2.490766 1.390274 0.000000 5 C 4.807421 3.737024 2.406921 1.423259 0.000000 6 C 6.157334 4.975822 3.727523 2.497618 1.406955 7 C 6.649189 5.284267 4.261975 2.877005 2.399470 8 C 5.962901 4.485649 3.788173 2.480057 2.795070 9 C 4.506720 3.019359 2.456757 1.382941 2.401104 10 H 4.263640 2.761244 2.733951 2.145548 3.395215 11 H 6.496247 5.011175 4.477402 3.260971 3.648785 12 Br 6.936626 5.476938 5.000756 3.872882 4.247547 13 H 7.729152 6.349705 5.346089 3.960507 3.399517 14 H 6.948900 5.881027 4.561039 3.460234 2.154215 15 H 4.755428 3.986013 2.597667 2.162154 1.087370 16 H 2.502491 2.053798 1.012764 2.049629 2.521679 17 O 2.416726 1.223213 2.290441 2.885841 4.291317 18 H 1.094842 2.168014 2.665812 4.024337 4.848260 19 H 1.096217 2.150302 2.792686 4.107249 4.995525 20 H 1.090244 2.130093 3.340347 4.597237 5.746276 6 7 8 9 10 6 C 0.000000 7 C 1.369051 0.000000 8 C 2.457372 1.471410 0.000000 9 C 2.850154 2.525192 1.469658 0.000000 10 H 3.930216 3.499043 2.201677 1.080471 0.000000 11 H 3.243156 2.134191 1.096975 2.130487 2.527446 12 Br 3.835406 2.792012 2.021835 2.814573 3.070789 13 H 2.150752 1.084127 2.201524 3.499212 4.384833 14 H 1.083566 2.141297 3.455028 3.932186 5.012551 15 H 2.142442 3.368042 3.882380 3.379587 4.289959 16 H 3.928206 4.736479 4.529205 3.327743 3.727686 17 O 5.325827 5.319805 4.236166 2.821663 2.145649 18 H 6.229558 6.866478 6.338203 4.928115 4.832906 19 H 6.351776 6.929248 6.337526 4.928304 4.772431 20 H 7.051542 7.411777 6.568063 5.099117 4.642958 11 12 13 14 15 11 H 0.000000 12 Br 2.501555 0.000000 13 H 2.527898 3.030215 0.000000 14 H 4.161404 4.670680 2.505935 0.000000 15 H 4.717221 5.260900 4.281559 2.442991 0.000000 16 H 5.266728 5.778397 5.803990 4.571944 2.265407 17 O 4.594903 5.023093 6.319443 6.333913 4.787865 18 H 7.012700 7.196063 7.945393 6.922718 4.621107 19 H 6.785244 7.558317 8.002593 7.077692 4.836287 20 H 7.027257 7.370149 8.476367 7.899576 5.783719 16 17 18 19 20 16 H 0.000000 17 O 3.161770 0.000000 18 H 2.425031 3.188608 0.000000 19 H 2.668314 3.061134 1.771041 0.000000 20 H 3.554077 2.549966 1.785785 1.780418 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.527461 -0.585358 -0.323272 2 6 0 3.059103 -0.639078 0.035174 3 7 0 2.370540 0.539180 -0.229930 4 6 0 1.031173 0.807082 0.029273 5 6 0 0.541332 2.101941 -0.300972 6 6 0 -0.789010 2.512590 -0.098293 7 6 0 -1.692248 1.637371 0.442497 8 6 0 -1.259114 0.283885 0.823964 9 6 0 0.137743 -0.097771 0.572919 10 1 0 0.456413 -1.096041 0.836212 11 1 0 -1.563236 0.037091 1.848638 12 35 0 -2.398749 -0.963572 -0.286396 13 1 0 -2.727126 1.911038 0.614154 14 1 0 -1.081367 3.516436 -0.382784 15 1 0 1.231417 2.816723 -0.742835 16 1 0 2.907812 1.296917 -0.633496 17 8 0 2.514650 -1.617645 0.527340 18 1 0 4.679285 -0.202080 -1.337534 19 1 0 5.058735 0.077438 0.369649 20 1 0 4.944649 -1.589586 -0.245088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3979959 0.4229950 0.3404052 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.1327094525 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.527461 -0.585358 -0.323272 2 C 2 1.9255 1.100 3.059103 -0.639078 0.035174 3 N 3 1.8300 1.100 2.370540 0.539180 -0.229930 4 C 4 1.9255 1.100 1.031173 0.807082 0.029273 5 C 5 1.9255 1.100 0.541332 2.101941 -0.300972 6 C 6 1.9255 1.100 -0.789010 2.512590 -0.098293 7 C 7 1.9255 1.100 -1.692248 1.637371 0.442497 8 C 8 1.9255 1.100 -1.259114 0.283885 0.823964 9 C 9 1.9255 1.100 0.137743 -0.097771 0.572919 10 H 10 1.4430 1.100 0.456413 -1.096041 0.836212 11 H 11 1.4430 1.100 -1.563236 0.037091 1.848638 12 Br 12 2.0945 1.100 -2.398749 -0.963572 -0.286396 13 H 13 1.4430 1.100 -2.727126 1.911038 0.614154 14 H 14 1.4430 1.100 -1.081367 3.516436 -0.382784 15 H 15 1.4430 1.100 1.231417 2.816723 -0.742835 16 H 16 1.4430 1.100 2.907812 1.296917 -0.633496 17 O 17 1.7500 1.100 2.514650 -1.617645 0.527340 18 H 18 1.4430 1.100 4.679285 -0.202080 -1.337534 19 H 19 1.4430 1.100 5.058735 0.077438 0.369649 20 H 20 1.4430 1.100 4.944649 -1.589586 -0.245088 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000027 -0.000005 0.000006 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. Inv3: Mode=1 IEnd= 9569388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 935 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1749 612. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74775384 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0067 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000010825 0.000016692 0.000006181 2 6 -0.000000473 0.000004941 -0.000002608 3 7 -0.000001051 -0.000000149 0.000007350 4 6 0.000002425 0.000002980 -0.000003671 5 6 -0.000006056 -0.000011250 -0.000005233 6 6 -0.000005304 -0.000021050 0.000009925 7 6 0.000010952 -0.000002186 -0.000006571 8 6 -0.000018662 0.000002021 0.000012528 9 6 0.000000632 0.000007509 0.000000087 10 1 0.000001270 0.000018974 -0.000006673 11 1 -0.000009013 0.000015397 -0.000003602 12 35 0.000019919 0.000019275 -0.000010346 13 1 -0.000006506 -0.000010333 0.000000752 14 1 -0.000006679 -0.000030801 0.000004350 15 1 -0.000000879 -0.000028261 0.000005308 16 1 -0.000001500 -0.000018938 0.000000881 17 8 0.000002815 0.000023945 -0.000003377 18 1 0.000011956 -0.000007124 -0.000002415 19 1 -0.000008929 0.000001808 0.000002124 20 1 0.000004258 0.000016550 -0.000004989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030801 RMS 0.000010957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010317 RMS 0.000003214 Search for a local minimum. Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.91D-07 DEPred=-2.08D-08 R= 9.17D+00 Trust test= 9.17D+00 RLast= 4.94D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00063 0.00248 0.01268 0.01576 0.01618 Eigenvalues --- 0.01678 0.01785 0.01898 0.01910 0.02041 Eigenvalues --- 0.02147 0.02252 0.03430 0.04109 0.06320 Eigenvalues --- 0.07337 0.07384 0.12118 0.12970 0.15163 Eigenvalues --- 0.15875 0.15985 0.16002 0.16006 0.16036 Eigenvalues --- 0.16172 0.16718 0.17213 0.20556 0.22099 Eigenvalues --- 0.22507 0.23331 0.24614 0.26543 0.31510 Eigenvalues --- 0.34060 0.34078 0.34152 0.34377 0.34726 Eigenvalues --- 0.34947 0.35177 0.35372 0.35409 0.35579 Eigenvalues --- 0.36731 0.40796 0.42372 0.43940 0.45554 Eigenvalues --- 0.45805 0.51172 0.65006 0.91860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.62421211D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37357 -0.37357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027581 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85808 -0.00001 -0.00002 -0.00001 -0.00003 2.85805 R2 2.06895 -0.00000 -0.00001 -0.00000 -0.00001 2.06894 R3 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 R4 2.06026 0.00000 0.00001 0.00000 0.00001 2.06027 R5 2.62712 -0.00000 0.00001 0.00000 0.00001 2.62713 R6 2.31154 -0.00000 0.00000 -0.00000 -0.00000 2.31154 R7 2.62724 -0.00001 0.00002 -0.00001 0.00001 2.62725 R8 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91384 R9 2.68957 -0.00000 -0.00002 -0.00001 -0.00003 2.68954 R10 2.61338 -0.00000 0.00001 -0.00000 0.00001 2.61339 R11 2.65876 0.00000 0.00000 0.00000 0.00001 2.65877 R12 2.05483 -0.00000 0.00000 -0.00000 0.00000 2.05483 R13 2.58713 -0.00001 -0.00000 -0.00001 -0.00001 2.58712 R14 2.04764 -0.00000 -0.00000 -0.00000 -0.00000 2.04764 R15 2.78056 0.00001 0.00001 0.00002 0.00002 2.78058 R16 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R17 2.77725 -0.00000 0.00000 0.00000 0.00000 2.77726 R18 2.07298 -0.00000 0.00001 -0.00002 -0.00001 2.07297 R19 3.82071 -0.00000 -0.00005 0.00003 -0.00002 3.82069 R20 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04180 A1 1.94617 0.00000 0.00007 0.00001 0.00007 1.94625 A2 1.92004 -0.00000 -0.00003 -0.00000 -0.00003 1.92001 A3 1.89842 0.00000 -0.00003 0.00001 -0.00002 1.89840 A4 1.88253 -0.00000 -0.00000 -0.00001 -0.00001 1.88252 A5 1.91328 -0.00000 0.00002 0.00001 0.00002 1.91330 A6 1.90301 -0.00000 -0.00003 -0.00001 -0.00004 1.90297 A7 1.98839 -0.00001 0.00002 -0.00002 0.00000 1.98839 A8 2.16025 0.00000 -0.00003 0.00001 -0.00001 2.16023 A9 2.13447 0.00001 0.00000 0.00001 0.00001 2.13449 A10 2.22046 0.00001 0.00000 0.00002 0.00002 2.22049 A11 2.03460 -0.00000 0.00000 -0.00002 -0.00001 2.03459 A12 2.02773 -0.00000 -0.00001 -0.00000 -0.00002 2.02771 A13 2.05287 0.00000 -0.00001 0.00001 -0.00000 2.05287 A14 2.17680 -0.00000 -0.00000 -0.00001 -0.00002 2.17679 A15 2.05346 0.00000 0.00001 0.00001 0.00002 2.05348 A16 2.16222 -0.00000 -0.00000 -0.00001 -0.00001 2.16220 A17 2.06453 0.00000 0.00001 0.00001 0.00002 2.06455 A18 2.05642 -0.00000 -0.00000 -0.00000 -0.00001 2.05641 A19 2.08765 -0.00000 -0.00001 0.00000 -0.00001 2.08764 A20 2.08024 0.00000 0.00002 0.00001 0.00003 2.08027 A21 2.11526 -0.00000 -0.00001 -0.00001 -0.00002 2.11524 A22 2.09007 0.00000 0.00001 0.00001 0.00003 2.09010 A23 2.13052 -0.00000 -0.00001 -0.00000 -0.00001 2.13051 A24 2.06252 -0.00000 -0.00000 -0.00001 -0.00002 2.06250 A25 2.06505 -0.00000 -0.00001 -0.00002 -0.00004 2.06502 A26 1.94712 0.00000 -0.00002 0.00006 0.00004 1.94715 A27 1.83303 -0.00000 0.00001 -0.00008 -0.00007 1.83296 A28 1.94404 0.00000 -0.00003 0.00004 0.00002 1.94406 A29 1.85637 -0.00000 0.00001 -0.00007 -0.00006 1.85630 A30 1.79047 0.00001 0.00006 0.00007 0.00013 1.79060 A31 2.10746 0.00000 -0.00000 0.00001 0.00001 2.10746 A32 2.10572 -0.00001 -0.00004 -0.00003 -0.00007 2.10565 A33 2.06990 0.00000 0.00004 0.00002 0.00007 2.06996 D1 -0.86229 0.00000 0.00071 0.00007 0.00077 -0.86152 D2 2.29213 0.00000 0.00077 0.00003 0.00080 2.29293 D3 1.22559 0.00000 0.00073 0.00006 0.00079 1.22638 D4 -1.90318 0.00000 0.00080 0.00002 0.00082 -1.90236 D5 -2.97430 0.00000 0.00066 0.00005 0.00071 -2.97359 D6 0.18012 -0.00000 0.00073 0.00001 0.00074 0.18086 D7 -3.10312 -0.00000 0.00013 -0.00007 0.00006 -3.10306 D8 0.00683 -0.00000 -0.00007 -0.00006 -0.00012 0.00671 D9 0.02586 0.00000 0.00006 -0.00003 0.00003 0.02590 D10 3.13581 0.00000 -0.00013 -0.00002 -0.00015 3.13566 D11 3.11777 0.00000 -0.00016 0.00023 0.00007 3.11784 D12 -0.03513 0.00001 -0.00020 0.00024 0.00004 -0.03509 D13 0.00771 0.00000 0.00004 0.00022 0.00026 0.00797 D14 3.13800 0.00001 -0.00001 0.00023 0.00023 3.13822 D15 3.13890 0.00000 0.00001 0.00001 0.00002 3.13892 D16 0.00521 -0.00000 0.00001 -0.00002 -0.00001 0.00520 D17 0.00780 -0.00000 0.00005 -0.00000 0.00005 0.00785 D18 -3.12589 -0.00000 0.00006 -0.00003 0.00002 -3.12587 D19 3.13017 -0.00000 -0.00002 0.00006 0.00004 3.13022 D20 0.00515 -0.00000 -0.00000 0.00001 0.00000 0.00515 D21 -0.02273 0.00000 -0.00007 0.00008 0.00001 -0.02272 D22 3.13543 0.00000 -0.00005 0.00002 -0.00003 3.13540 D23 -0.00412 -0.00000 -0.00001 -0.00003 -0.00004 -0.00417 D24 -3.13617 0.00000 -0.00001 -0.00001 -0.00003 -3.13620 D25 3.12959 -0.00000 -0.00001 -0.00000 -0.00002 3.12958 D26 -0.00245 0.00000 -0.00002 0.00002 0.00000 -0.00245 D27 0.01529 0.00000 -0.00002 -0.00001 -0.00003 0.01526 D28 -3.13960 0.00000 -0.00003 0.00001 -0.00002 -3.13962 D29 -3.13605 0.00000 -0.00002 -0.00003 -0.00004 -3.13609 D30 -0.00774 -0.00000 -0.00003 -0.00001 -0.00004 -0.00779 D31 -0.02957 -0.00000 0.00001 0.00008 0.00008 -0.02949 D32 2.25980 -0.00000 -0.00007 0.00018 0.00011 2.25991 D33 -2.09644 0.00001 -0.00000 0.00024 0.00024 -2.09620 D34 3.12479 -0.00000 0.00002 0.00006 0.00008 3.12488 D35 -0.86902 -0.00000 -0.00005 0.00016 0.00011 -0.86890 D36 1.05793 0.00001 0.00001 0.00023 0.00024 1.05817 D37 0.03370 0.00000 0.00004 -0.00011 -0.00008 0.03362 D38 -3.12413 0.00000 0.00002 -0.00006 -0.00004 -3.12416 D39 -2.25706 0.00000 0.00011 -0.00022 -0.00011 -2.25717 D40 0.86830 0.00000 0.00009 -0.00017 -0.00008 0.86823 D41 2.08827 -0.00000 0.00005 -0.00029 -0.00024 2.08803 D42 -1.06955 -0.00000 0.00003 -0.00023 -0.00020 -1.06975 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-8.120999D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3902 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2232 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3903 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0128 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4233 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.407 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0874 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3691 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4714 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0841 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4697 -DE/DX = 0.0 ! ! R18 R(8,11) 1.097 -DE/DX = 0.0 ! ! R19 R(8,12) 2.0218 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0805 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.5075 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.0102 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.7714 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.861 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.6229 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.0345 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.9264 -DE/DX = 0.0 ! ! A8 A(1,2,17) 123.773 -DE/DX = 0.0 ! ! A9 A(3,2,17) 122.2964 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.2232 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.5738 -DE/DX = 0.0 ! ! A12 A(4,3,16) 116.1802 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.6208 -DE/DX = 0.0 ! ! A14 A(3,4,9) 124.7217 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.6544 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.8859 -DE/DX = 0.0 ! ! A17 A(4,5,15) 118.2887 -DE/DX = 0.0 ! ! A18 A(6,5,15) 117.8239 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.6133 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.1891 -DE/DX = 0.0 ! ! A21 A(7,6,14) 121.1953 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.7523 -DE/DX = 0.0 ! ! A23 A(6,7,13) 122.0698 -DE/DX = 0.0 ! ! A24 A(8,7,13) 118.1737 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.3189 -DE/DX = 0.0 ! ! A26 A(7,8,11) 111.5617 -DE/DX = 0.0 ! ! A27 A(7,8,12) 105.0252 -DE/DX = 0.0 ! ! A28 A(9,8,11) 111.3854 -DE/DX = 0.0 ! ! A29 A(9,8,12) 106.3619 -DE/DX = 0.0 ! ! A30 A(11,8,12) 102.5864 -DE/DX = 0.0 ! ! A31 A(4,9,8) 120.7485 -DE/DX = 0.0 ! ! A32 A(4,9,10) 120.6486 -DE/DX = 0.0 ! ! A33 A(8,9,10) 118.5963 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -49.4058 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 131.3291 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 70.2211 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -109.044 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -170.4146 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 10.3203 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.7954 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 0.3915 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 1.4819 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 179.6688 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 178.635 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -2.0128 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 0.4419 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 179.7941 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.8455 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.2986 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.4466 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -179.1003 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.3458 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.295 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -1.3022 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 179.647 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.2363 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) -179.6894 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 179.3125 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) -0.1406 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.8759 -DE/DX = 0.0 ! ! D28 D(5,6,7,13) -179.8856 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) -179.6822 -DE/DX = 0.0 ! ! D30 D(14,6,7,13) -0.4437 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -1.6945 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 129.477 -DE/DX = 0.0 ! ! D33 D(6,7,8,12) -120.1171 -DE/DX = 0.0 ! ! D34 D(13,7,8,9) 179.0376 -DE/DX = 0.0 ! ! D35 D(13,7,8,11) -49.791 -DE/DX = 0.0 ! ! D36 D(13,7,8,12) 60.6149 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 1.9308 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -178.9992 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) -129.3198 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 49.7501 -DE/DX = 0.0 ! ! D41 D(12,8,9,4) 119.6491 -DE/DX = 0.0 ! ! D42 D(12,8,9,10) -61.2809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020857 -0.009764 -0.002977 2 6 0 0.002144 0.034780 1.508681 3 7 0 1.264094 -0.014322 2.089856 4 6 0 1.564776 -0.033558 3.447090 5 6 0 2.936425 -0.115376 3.817966 6 6 0 3.388714 -0.140433 5.150006 7 6 0 2.481705 -0.079396 6.173680 8 6 0 1.043420 -0.007797 5.871591 9 6 0 0.628242 0.033888 4.462413 10 1 0 -0.425909 0.103039 4.235691 11 1 0 0.475492 -0.759242 6.433856 12 35 0 0.419426 1.727402 6.700767 13 1 0 2.786110 -0.094002 7.214091 14 1 0 4.452847 -0.198918 5.345752 15 1 0 3.682479 -0.153869 3.027842 16 1 0 2.052733 -0.067524 1.456682 17 8 0 -1.022198 0.094360 2.174581 18 1 0 0.727969 0.716238 -0.417215 19 1 0 0.323066 -1.006391 -0.345172 20 1 0 -0.982230 0.204118 -0.372709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512430 0.000000 3 N 2.434257 1.390213 0.000000 4 C 3.779842 2.490766 1.390274 0.000000 5 C 4.807421 3.737024 2.406921 1.423259 0.000000 6 C 6.157334 4.975822 3.727523 2.497618 1.406955 7 C 6.649189 5.284267 4.261975 2.877005 2.399470 8 C 5.962901 4.485649 3.788173 2.480057 2.795070 9 C 4.506720 3.019359 2.456757 1.382941 2.401104 10 H 4.263640 2.761244 2.733951 2.145548 3.395215 11 H 6.496247 5.011175 4.477402 3.260971 3.648785 12 Br 6.936626 5.476938 5.000756 3.872882 4.247547 13 H 7.729152 6.349705 5.346089 3.960507 3.399517 14 H 6.948900 5.881027 4.561039 3.460234 2.154215 15 H 4.755428 3.986013 2.597667 2.162154 1.087370 16 H 2.502491 2.053798 1.012764 2.049629 2.521679 17 O 2.416726 1.223213 2.290441 2.885841 4.291317 18 H 1.094842 2.168014 2.665812 4.024337 4.848260 19 H 1.096217 2.150302 2.792686 4.107249 4.995525 20 H 1.090244 2.130093 3.340347 4.597237 5.746276 6 7 8 9 10 6 C 0.000000 7 C 1.369051 0.000000 8 C 2.457372 1.471410 0.000000 9 C 2.850154 2.525192 1.469658 0.000000 10 H 3.930216 3.499043 2.201677 1.080471 0.000000 11 H 3.243156 2.134191 1.096975 2.130487 2.527446 12 Br 3.835406 2.792012 2.021835 2.814573 3.070789 13 H 2.150752 1.084127 2.201524 3.499212 4.384833 14 H 1.083566 2.141297 3.455028 3.932186 5.012551 15 H 2.142442 3.368042 3.882380 3.379587 4.289959 16 H 3.928206 4.736479 4.529205 3.327743 3.727686 17 O 5.325827 5.319805 4.236166 2.821663 2.145649 18 H 6.229558 6.866478 6.338203 4.928115 4.832906 19 H 6.351776 6.929248 6.337526 4.928304 4.772431 20 H 7.051542 7.411777 6.568063 5.099117 4.642958 11 12 13 14 15 11 H 0.000000 12 Br 2.501555 0.000000 13 H 2.527898 3.030215 0.000000 14 H 4.161404 4.670680 2.505935 0.000000 15 H 4.717221 5.260900 4.281559 2.442991 0.000000 16 H 5.266728 5.778397 5.803990 4.571944 2.265407 17 O 4.594903 5.023093 6.319443 6.333913 4.787865 18 H 7.012700 7.196063 7.945393 6.922718 4.621107 19 H 6.785244 7.558317 8.002593 7.077692 4.836287 20 H 7.027257 7.370149 8.476367 7.899576 5.783719 16 17 18 19 20 16 H 0.000000 17 O 3.161770 0.000000 18 H 2.425031 3.188608 0.000000 19 H 2.668314 3.061134 1.771041 0.000000 20 H 3.554077 2.549966 1.785785 1.780418 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.527461 -0.585358 -0.323272 2 6 0 3.059103 -0.639078 0.035174 3 7 0 2.370540 0.539180 -0.229930 4 6 0 1.031173 0.807082 0.029273 5 6 0 0.541332 2.101941 -0.300972 6 6 0 -0.789010 2.512590 -0.098293 7 6 0 -1.692248 1.637371 0.442497 8 6 0 -1.259114 0.283885 0.823964 9 6 0 0.137743 -0.097771 0.572919 10 1 0 0.456413 -1.096041 0.836212 11 1 0 -1.563236 0.037091 1.848638 12 35 0 -2.398749 -0.963572 -0.286396 13 1 0 -2.727126 1.911038 0.614154 14 1 0 -1.081367 3.516436 -0.382784 15 1 0 1.231417 2.816723 -0.742835 16 1 0 2.907812 1.296917 -0.633496 17 8 0 2.514650 -1.617645 0.527340 18 1 0 4.679285 -0.202080 -1.337534 19 1 0 5.058735 0.077438 0.369649 20 1 0 4.944649 -1.589586 -0.245088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3979959 0.4229950 0.3404052 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95021 -61.91181 -56.43334 -56.42840 -56.42832 Alpha occ. eigenvalues -- -19.15205 -14.40839 -10.32521 -10.30425 -10.30253 Alpha occ. eigenvalues -- -10.29652 -10.28443 -10.27288 -10.25732 -10.20127 Alpha occ. eigenvalues -- -8.62249 -6.57843 -6.56240 -6.56222 -2.69350 Alpha occ. eigenvalues -- -2.68917 -2.68901 -2.67625 -2.67625 -1.07077 Alpha occ. eigenvalues -- -0.98303 -0.92287 -0.84682 -0.82000 -0.77073 Alpha occ. eigenvalues -- -0.75375 -0.68573 -0.67554 -0.61526 -0.58740 Alpha occ. eigenvalues -- -0.55653 -0.52396 -0.51044 -0.49905 -0.48257 Alpha occ. eigenvalues -- -0.47524 -0.45930 -0.44204 -0.42764 -0.41846 Alpha occ. eigenvalues -- -0.41133 -0.40731 -0.37717 -0.34953 -0.31975 Alpha occ. eigenvalues -- -0.31477 -0.28420 -0.27352 Alpha virt. eigenvalues -- -0.18096 -0.05886 -0.04614 0.00386 0.05709 Alpha virt. eigenvalues -- 0.06595 0.08813 0.11564 0.12137 0.13040 Alpha virt. eigenvalues -- 0.14122 0.15142 0.15740 0.17229 0.17677 Alpha virt. eigenvalues -- 0.18962 0.21060 0.24894 0.25496 0.26901 Alpha virt. eigenvalues -- 0.29279 0.31014 0.34119 0.37343 0.39803 Alpha virt. eigenvalues -- 0.42014 0.43429 0.44030 0.44767 0.45438 Alpha virt. eigenvalues -- 0.47093 0.48138 0.49308 0.50129 0.50741 Alpha virt. eigenvalues -- 0.51421 0.53273 0.53629 0.55066 0.55616 Alpha virt. eigenvalues -- 0.56356 0.56605 0.57458 0.59338 0.61357 Alpha virt. eigenvalues -- 0.63352 0.65244 0.70171 0.70768 0.72337 Alpha virt. eigenvalues -- 0.74763 0.77936 0.78717 0.79280 0.80987 Alpha virt. eigenvalues -- 0.81900 0.83131 0.84689 0.85883 0.86654 Alpha virt. eigenvalues -- 0.88490 0.89615 0.91616 0.92609 0.94371 Alpha virt. eigenvalues -- 0.96982 0.98416 1.00559 1.02220 1.04143 Alpha virt. eigenvalues -- 1.07285 1.09422 1.18246 1.19771 1.21625 Alpha virt. eigenvalues -- 1.26246 1.27049 1.31172 1.33914 1.36592 Alpha virt. eigenvalues -- 1.38797 1.40771 1.41492 1.43236 1.45744 Alpha virt. eigenvalues -- 1.50880 1.52550 1.56635 1.62054 1.66673 Alpha virt. eigenvalues -- 1.69231 1.73136 1.77069 1.78816 1.79813 Alpha virt. eigenvalues -- 1.80846 1.83507 1.84610 1.86671 1.88896 Alpha virt. eigenvalues -- 1.91191 1.93397 1.94477 2.01745 2.02900 Alpha virt. eigenvalues -- 2.06764 2.07321 2.09141 2.13280 2.16440 Alpha virt. eigenvalues -- 2.18004 2.20991 2.23397 2.29455 2.31698 Alpha virt. eigenvalues -- 2.33487 2.37576 2.41106 2.45231 2.47841 Alpha virt. eigenvalues -- 2.53721 2.56927 2.58821 2.62218 2.64925 Alpha virt. eigenvalues -- 2.66625 2.70120 2.75050 2.88139 2.92808 Alpha virt. eigenvalues -- 2.95061 3.22326 3.29484 4.00811 4.01346 Alpha virt. eigenvalues -- 4.06411 4.09687 4.12833 4.17562 4.28437 Alpha virt. eigenvalues -- 4.32939 4.46677 4.66076 8.58909 73.10743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289526 0.366140 -0.114836 0.005344 -0.000373 0.000001 2 C 0.366140 4.300152 0.234569 -0.023716 0.004202 -0.000070 3 N -0.114836 0.234569 7.229143 0.280505 -0.051629 0.005210 4 C 0.005344 -0.023716 0.280505 4.460149 0.440362 -0.020851 5 C -0.000373 0.004202 -0.051629 0.440362 5.004267 0.485480 6 C 0.000001 -0.000070 0.005210 -0.020851 0.485480 4.795518 7 C -0.000000 -0.000005 -0.000178 -0.025128 -0.017793 0.557084 8 C 0.000008 0.000433 0.004819 -0.010148 -0.044168 -0.024078 9 C 0.000558 -0.002731 -0.075472 0.561795 -0.043030 -0.026977 10 H 0.000499 0.000712 -0.011357 -0.019904 0.005272 -0.000091 11 H -0.000000 -0.000001 -0.000068 0.000098 0.000250 0.001527 12 Br -0.000000 0.000013 -0.000117 0.001061 -0.001356 0.002321 13 H 0.000000 0.000000 0.000002 0.000213 0.004210 -0.026216 14 H -0.000000 0.000000 -0.000051 0.003547 -0.034135 0.372750 15 H -0.000007 0.000118 -0.006611 -0.037531 0.353180 -0.030177 16 H 0.001378 -0.014873 0.301630 -0.026944 -0.003267 0.000067 17 O -0.070796 0.589481 -0.092343 -0.006382 0.000347 -0.000001 18 H 0.356014 -0.023058 0.002581 0.000052 0.000003 -0.000000 19 H 0.358156 -0.020776 0.000570 -0.000179 0.000009 -0.000000 20 H 0.360399 -0.022240 0.004714 -0.000103 0.000003 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000008 0.000558 0.000499 -0.000000 -0.000000 2 C -0.000005 0.000433 -0.002731 0.000712 -0.000001 0.000013 3 N -0.000178 0.004819 -0.075472 -0.011357 -0.000068 -0.000117 4 C -0.025128 -0.010148 0.561795 -0.019904 0.000098 0.001061 5 C -0.017793 -0.044168 -0.043030 0.005272 0.000250 -0.001356 6 C 0.557084 -0.024078 -0.026977 -0.000091 0.001527 0.002321 7 C 4.933045 0.341195 -0.045225 0.003247 -0.027953 -0.034455 8 C 0.341195 5.198073 0.307403 -0.034926 0.350945 0.226968 9 C -0.045225 0.307403 5.118808 0.333688 -0.027341 -0.042139 10 H 0.003247 -0.034926 0.333688 0.435201 -0.002195 0.000188 11 H -0.027953 0.350945 -0.027341 -0.002195 0.431153 -0.029070 12 Br -0.034455 0.226968 -0.042139 0.000188 -0.029070 34.865005 13 H 0.364967 -0.039573 0.003315 -0.000057 -0.002041 -0.000538 14 H -0.037039 0.004613 -0.000117 0.000005 -0.000118 -0.000172 15 H 0.004532 0.000106 0.005438 -0.000090 0.000009 -0.000002 16 H 0.000009 -0.000070 0.004744 -0.000100 0.000002 0.000003 17 O -0.000007 0.001021 -0.006854 0.031711 -0.000003 -0.000026 18 H 0.000000 -0.000000 -0.000029 -0.000016 0.000000 0.000000 19 H 0.000000 -0.000000 -0.000014 -0.000013 -0.000000 0.000000 20 H 0.000000 -0.000000 -0.000005 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000007 0.001378 -0.070796 0.356014 2 C 0.000000 0.000000 0.000118 -0.014873 0.589481 -0.023058 3 N 0.000002 -0.000051 -0.006611 0.301630 -0.092343 0.002581 4 C 0.000213 0.003547 -0.037531 -0.026944 -0.006382 0.000052 5 C 0.004210 -0.034135 0.353180 -0.003267 0.000347 0.000003 6 C -0.026216 0.372750 -0.030177 0.000067 -0.000001 -0.000000 7 C 0.364967 -0.037039 0.004532 0.000009 -0.000007 0.000000 8 C -0.039573 0.004613 0.000106 -0.000070 0.001021 -0.000000 9 C 0.003315 -0.000117 0.005438 0.004744 -0.006854 -0.000029 10 H -0.000057 0.000005 -0.000090 -0.000100 0.031711 -0.000016 11 H -0.002041 -0.000118 0.000009 0.000002 -0.000003 0.000000 12 Br -0.000538 -0.000172 -0.000002 0.000003 -0.000026 0.000000 13 H 0.450107 -0.003967 -0.000105 -0.000000 0.000000 -0.000000 14 H -0.003967 0.470691 -0.004722 -0.000012 -0.000000 0.000000 15 H -0.000105 -0.004722 0.459748 0.005359 0.000004 -0.000005 16 H -0.000000 -0.000012 0.005359 0.339907 0.002877 0.001057 17 O 0.000000 -0.000000 0.000004 0.002877 8.052932 0.001621 18 H -0.000000 0.000000 -0.000005 0.001057 0.001621 0.505427 19 H -0.000000 0.000000 -0.000002 0.000390 0.000648 -0.023666 20 H -0.000000 0.000000 0.000000 -0.000125 0.003226 -0.020048 19 20 1 C 0.358156 0.360399 2 C -0.020776 -0.022240 3 N 0.000570 0.004714 4 C -0.000179 -0.000103 5 C 0.000009 0.000003 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C -0.000000 -0.000000 9 C -0.000014 -0.000005 10 H -0.000013 0.000002 11 H -0.000000 0.000000 12 Br 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000000 0.000000 15 H -0.000002 0.000000 16 H 0.000390 -0.000125 17 O 0.000648 0.003226 18 H -0.023666 -0.020048 19 H 0.494505 -0.018913 20 H -0.018913 0.495719 Mulliken charges: 1 1 C -0.552011 2 C 0.611649 3 N -0.711083 4 C 0.417761 5 C -0.101832 6 C -0.091497 7 C -0.016296 8 C -0.282621 9 C -0.065815 10 H 0.258222 11 H 0.304804 12 Br 0.012318 13 H 0.249682 14 H 0.228725 15 H 0.250756 16 H 0.387968 17 O -0.507457 18 H 0.200068 19 H 0.209285 20 H 0.197372 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054715 2 C 0.611649 3 N -0.323115 4 C 0.417761 5 C 0.148924 6 C 0.137229 7 C 0.233386 8 C 0.022184 9 C 0.192408 12 Br 0.012318 17 O -0.507457 Electronic spatial extent (au): = 2976.8753 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6888 Y= 9.3429 Z= 0.0231 Tot= 9.4943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8438 YY= -57.6408 ZZ= -70.0490 XY= 5.2445 XZ= -9.1316 YZ= -0.7783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0007 YY= -0.7962 ZZ= -13.2045 XY= 5.2445 XZ= -9.1316 YZ= -0.7783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.1491 YYY= 28.7917 ZZZ= -2.8243 XYY= -33.6624 XXY= 19.4258 XXZ= -15.9082 XZZ= -23.5133 YZZ= -9.2747 YYZ= -16.2097 XYZ= -5.2627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2026.0238 YYYY= -662.3194 ZZZZ= -148.8498 XXXY= 77.5806 XXXZ= -33.3236 YYYX= 73.5981 YYYZ= -17.0971 ZZZX= 5.5692 ZZZY= 3.1231 XXYY= -501.3678 XXZZ= -423.4465 YYZZ= -159.8140 XXYZ= 20.7368 YYXZ= -8.7338 ZZXY= 29.5232 N-N= 8.301327094525D+02 E-N=-8.798098302493D+03 KE= 2.991759637981D+03 B after Tr= 0.003204 -0.113321 -0.028503 Rot= 0.999875 0.010797 -0.002404 0.011263 Ang= 1.81 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 H,9,B9,8,A8,7,D7,0 H,8,B10,9,A9,4,D8,0 Br,8,B11,9,A10,4,D9,0 H,7,B12,8,A11,9,D10,0 H,6,B13,7,A12,8,D11,0 H,5,B14,6,A13,7,D12,0 H,3,B15,4,A14,5,D13,0 O,2,B16,3,A15,4,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.5124297 B2=1.39021339 B3=1.39027398 B4=1.42325897 B5=1.40695493 B6=1.36905122 B7=1.4714096 B8=1.46965779 B9=1.08047123 B10=1.09697508 B11=2.02183473 B12=1.08412665 B13=1.0835661 B14=1.08737028 B15=1.01276444 B16=1.22321273 B17=1.09484212 B18=1.09621747 B19=1.0902437 A1=113.92638442 A2=127.22324662 A3=117.62080767 A4=123.88591174 A5=119.613272 A6=119.75229586 A7=118.31885181 A8=118.59625441 A9=111.38541116 A10=106.36192217 A11=118.17368488 A12=121.19530748 A13=117.82391476 A14=116.1801889 A15=122.29638502 A16=111.5074721 A17=110.01023017 A18=108.77141155 D1=-177.79541293 D2=178.6349755 D3=179.84554089 D4=-0.23632607 D5=0.87591709 D6=-1.69447855 D7=-178.99921119 D8=-129.31983443 D9=119.64914593 D10=179.03755626 D11=-179.68221949 D12=179.31254637 D13=0.4418803 D14=1.48190075 D15=-49.40579103 D16=70.22106937 D17=-170.41458066 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H9Br1N1O1(1+)\BESSELMAN\14 -Jan-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom= Connectivity\\C8H9ONBr(+1) meta brominated arenium acetanilide in wate r\\1,1\C,0.0208571804,-0.0097640559,-0.002976675\C,0.0021440338,0.0347 798209,1.5086811093\N,1.2640939461,-0.0143222697,2.089856353\C,1.56477 56107,-0.0335575004,3.4470896685\C,2.9364250878,-0.1153761892,3.817966 3616\C,3.3887139075,-0.140433135,5.1500058295\C,2.481704593,-0.0793960 032,6.173680488\C,1.043420305,-0.0077969442,5.8715909325\C,0.628241848 3,0.0338879627,4.4624127157\H,-0.4259087488,0.1030385551,4.2356908608\ H,0.4754917752,-0.7592417833,6.4338561394\Br,0.4194260117,1.7274015553 ,6.7007669989\H,2.7861100306,-0.0940018037,7.2140912683\H,4.452846547, -0.1989180861,5.3457524417\H,3.6824785499,-0.1538686597,3.0278418857\H ,2.0527332625,-0.0675240615,1.4566822719\O,-1.0221982594,0.0943601149, 2.1745808294\H,0.727968743,0.7162380784,-0.4172150103\H,0.3230660673,- 1.0063908205,-0.3451719827\H,-0.9822300996,0.2041176068,-0.3727088263\ \Version=ES64L-G16RevC.01\State=1-A\HF=-3011.7477538\RMSD=2.646e-09\RM SF=1.096e-05\Dipole=3.323047,-1.5615942,-0.6867112\Quadrupole=-2.62949 92,-9.9183639,12.5478631,-4.2547758,-3.7742393,0.672954\PG=C01 [X(C8H9 Br1N1O1)]\\@ The archive entry for this job was punched. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 1 hours 26 minutes 9.9 seconds. Elapsed time: 0 days 0 hours 7 minutes 21.7 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:14:09 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.chk" --------------------------------------------------------- C8H9ONBr(+1) meta brominated arenium acetanilide in water --------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0208571804,-0.0097640559,-0.002976675 C,0,0.0021440338,0.0347798209,1.5086811093 N,0,1.2640939461,-0.0143222697,2.089856353 C,0,1.5647756107,-0.0335575004,3.4470896685 C,0,2.9364250878,-0.1153761892,3.8179663616 C,0,3.3887139075,-0.140433135,5.1500058295 C,0,2.481704593,-0.0793960032,6.173680488 C,0,1.043420305,-0.0077969442,5.8715909325 C,0,0.6282418483,0.0338879627,4.4624127157 H,0,-0.4259087488,0.1030385551,4.2356908608 H,0,0.4754917752,-0.7592417833,6.4338561394 Br,0,0.4194260117,1.7274015553,6.7007669989 H,0,2.7861100306,-0.0940018037,7.2140912683 H,0,4.452846547,-0.1989180861,5.3457524417 H,0,3.6824785499,-0.1538686597,3.0278418857 H,0,2.0527332625,-0.0675240615,1.4566822719 O,0,-1.0221982594,0.0943601149,2.1745808294 H,0,0.727968743,0.7162380784,-0.4172150103 H,0,0.3230660673,-1.0063908205,-0.3451719827 H,0,-0.9822300996,0.2041176068,-0.3727088263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0948 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3902 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.2232 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3903 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0128 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4233 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.407 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3691 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4714 calculate D2E/DX2 analytically ! ! R16 R(7,13) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4697 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.097 calculate D2E/DX2 analytically ! ! R19 R(8,12) 2.0218 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.5075 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.0102 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.7714 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.861 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.6229 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.0345 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.9264 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 123.773 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 122.2964 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.2232 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 116.5738 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 116.1802 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.6208 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 124.7217 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.6544 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 123.8859 calculate D2E/DX2 analytically ! ! A17 A(4,5,15) 118.2887 calculate D2E/DX2 analytically ! ! A18 A(6,5,15) 117.8239 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.6133 calculate D2E/DX2 analytically ! ! A20 A(5,6,14) 119.1891 calculate D2E/DX2 analytically ! ! A21 A(7,6,14) 121.1953 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.7523 calculate D2E/DX2 analytically ! ! A23 A(6,7,13) 122.0698 calculate D2E/DX2 analytically ! ! A24 A(8,7,13) 118.1737 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 118.3189 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 111.5617 calculate D2E/DX2 analytically ! ! A27 A(7,8,12) 105.0252 calculate D2E/DX2 analytically ! ! A28 A(9,8,11) 111.3854 calculate D2E/DX2 analytically ! ! A29 A(9,8,12) 106.3619 calculate D2E/DX2 analytically ! ! A30 A(11,8,12) 102.5864 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 120.7485 calculate D2E/DX2 analytically ! ! A32 A(4,9,10) 120.6486 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 118.5963 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -49.4058 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 131.3291 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 70.2211 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -109.044 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -170.4146 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 10.3203 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.7954 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 0.3915 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) 1.4819 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 179.6688 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 178.635 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -2.0128 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) 0.4419 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) 179.7941 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.8455 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,15) 0.2986 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.4466 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,15) -179.1003 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 179.3458 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.295 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -1.3022 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 179.647 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.2363 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,14) -179.6894 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) 179.3125 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,14) -0.1406 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.8759 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,13) -179.8856 calculate D2E/DX2 analytically ! ! D29 D(14,6,7,8) -179.6822 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,13) -0.4437 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -1.6945 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,11) 129.477 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,12) -120.1171 calculate D2E/DX2 analytically ! ! D34 D(13,7,8,9) 179.0376 calculate D2E/DX2 analytically ! ! D35 D(13,7,8,11) -49.791 calculate D2E/DX2 analytically ! ! D36 D(13,7,8,12) 60.6149 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 1.9308 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) -178.9992 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) -129.3198 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 49.7501 calculate D2E/DX2 analytically ! ! D41 D(12,8,9,4) 119.6491 calculate D2E/DX2 analytically ! ! D42 D(12,8,9,10) -61.2809 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 0.020857 -0.009764 -0.002977 2 6 0 0.002144 0.034780 1.508681 3 7 0 1.264094 -0.014322 2.089856 4 6 0 1.564776 -0.033558 3.447090 5 6 0 2.936425 -0.115376 3.817966 6 6 0 3.388714 -0.140433 5.150006 7 6 0 2.481705 -0.079396 6.173680 8 6 0 1.043420 -0.007797 5.871591 9 6 0 0.628242 0.033888 4.462413 10 1 0 -0.425909 0.103039 4.235691 11 1 0 0.475492 -0.759242 6.433856 12 35 0 0.419426 1.727402 6.700767 13 1 0 2.786110 -0.094002 7.214091 14 1 0 4.452847 -0.198918 5.345752 15 1 0 3.682479 -0.153869 3.027842 16 1 0 2.052733 -0.067524 1.456682 17 8 0 -1.022198 0.094360 2.174581 18 1 0 0.727969 0.716238 -0.417215 19 1 0 0.323066 -1.006391 -0.345172 20 1 0 -0.982230 0.204118 -0.372709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512430 0.000000 3 N 2.434257 1.390213 0.000000 4 C 3.779842 2.490766 1.390274 0.000000 5 C 4.807421 3.737024 2.406921 1.423259 0.000000 6 C 6.157334 4.975822 3.727523 2.497618 1.406955 7 C 6.649189 5.284267 4.261975 2.877005 2.399470 8 C 5.962901 4.485649 3.788173 2.480057 2.795070 9 C 4.506720 3.019359 2.456757 1.382941 2.401104 10 H 4.263640 2.761244 2.733951 2.145548 3.395215 11 H 6.496247 5.011175 4.477402 3.260971 3.648785 12 Br 6.936626 5.476938 5.000756 3.872882 4.247547 13 H 7.729152 6.349705 5.346089 3.960507 3.399517 14 H 6.948900 5.881027 4.561039 3.460234 2.154215 15 H 4.755428 3.986013 2.597667 2.162154 1.087370 16 H 2.502491 2.053798 1.012764 2.049629 2.521679 17 O 2.416726 1.223213 2.290441 2.885841 4.291317 18 H 1.094842 2.168014 2.665812 4.024337 4.848260 19 H 1.096217 2.150302 2.792686 4.107249 4.995525 20 H 1.090244 2.130093 3.340347 4.597237 5.746276 6 7 8 9 10 6 C 0.000000 7 C 1.369051 0.000000 8 C 2.457372 1.471410 0.000000 9 C 2.850154 2.525192 1.469658 0.000000 10 H 3.930216 3.499043 2.201677 1.080471 0.000000 11 H 3.243156 2.134191 1.096975 2.130487 2.527446 12 Br 3.835406 2.792012 2.021835 2.814573 3.070789 13 H 2.150752 1.084127 2.201524 3.499212 4.384833 14 H 1.083566 2.141297 3.455028 3.932186 5.012551 15 H 2.142442 3.368042 3.882380 3.379587 4.289959 16 H 3.928206 4.736479 4.529205 3.327743 3.727686 17 O 5.325827 5.319805 4.236166 2.821663 2.145649 18 H 6.229558 6.866478 6.338203 4.928115 4.832906 19 H 6.351776 6.929248 6.337526 4.928304 4.772431 20 H 7.051542 7.411777 6.568063 5.099117 4.642958 11 12 13 14 15 11 H 0.000000 12 Br 2.501555 0.000000 13 H 2.527898 3.030215 0.000000 14 H 4.161404 4.670680 2.505935 0.000000 15 H 4.717221 5.260900 4.281559 2.442991 0.000000 16 H 5.266728 5.778397 5.803990 4.571944 2.265407 17 O 4.594903 5.023093 6.319443 6.333913 4.787865 18 H 7.012700 7.196063 7.945393 6.922718 4.621107 19 H 6.785244 7.558317 8.002593 7.077692 4.836287 20 H 7.027257 7.370149 8.476367 7.899576 5.783719 16 17 18 19 20 16 H 0.000000 17 O 3.161770 0.000000 18 H 2.425031 3.188608 0.000000 19 H 2.668314 3.061134 1.771041 0.000000 20 H 3.554077 2.549966 1.785785 1.780418 0.000000 Stoichiometry C8H9BrNO(1+) Framework group C1[X(C8H9BrNO)] Deg. of freedom 54 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 4.527461 -0.585358 -0.323272 2 6 0 3.059103 -0.639078 0.035174 3 7 0 2.370540 0.539180 -0.229930 4 6 0 1.031173 0.807082 0.029273 5 6 0 0.541332 2.101941 -0.300972 6 6 0 -0.789010 2.512590 -0.098293 7 6 0 -1.692248 1.637371 0.442497 8 6 0 -1.259114 0.283885 0.823964 9 6 0 0.137743 -0.097771 0.572919 10 1 0 0.456413 -1.096041 0.836212 11 1 0 -1.563236 0.037091 1.848638 12 35 0 -2.398749 -0.963572 -0.286396 13 1 0 -2.727126 1.911038 0.614154 14 1 0 -1.081367 3.516436 -0.382784 15 1 0 1.231417 2.816723 -0.742835 16 1 0 2.907812 1.296917 -0.633496 17 8 0 2.514650 -1.617645 0.527340 18 1 0 4.679285 -0.202080 -1.337534 19 1 0 5.058735 0.077438 0.369649 20 1 0 4.944649 -1.589586 -0.245088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3979959 0.4229950 0.3404052 Standard basis: 6-31G(d) (6D, 7F) There are 198 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 399 primitive gaussians, 198 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 830.1327094525 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 4.527461 -0.585358 -0.323272 2 C 2 1.9255 1.100 3.059103 -0.639078 0.035174 3 N 3 1.8300 1.100 2.370540 0.539180 -0.229930 4 C 4 1.9255 1.100 1.031173 0.807082 0.029273 5 C 5 1.9255 1.100 0.541332 2.101941 -0.300972 6 C 6 1.9255 1.100 -0.789010 2.512590 -0.098293 7 C 7 1.9255 1.100 -1.692248 1.637371 0.442497 8 C 8 1.9255 1.100 -1.259114 0.283885 0.823964 9 C 9 1.9255 1.100 0.137743 -0.097771 0.572919 10 H 10 1.4430 1.100 0.456413 -1.096041 0.836212 11 H 11 1.4430 1.100 -1.563236 0.037091 1.848638 12 Br 12 2.0945 1.100 -2.398749 -0.963572 -0.286396 13 H 13 1.4430 1.100 -2.727126 1.911038 0.614154 14 H 14 1.4430 1.100 -1.081367 3.516436 -0.382784 15 H 15 1.4430 1.100 1.231417 2.816723 -0.742835 16 H 16 1.4430 1.100 2.907812 1.296917 -0.633496 17 O 17 1.7500 1.100 2.514650 -1.617645 0.527340 18 H 18 1.4430 1.100 4.679285 -0.202080 -1.337534 19 H 19 1.4430 1.100 5.058735 0.077438 0.369649 20 H 20 1.4430 1.100 4.944649 -1.589586 -0.245088 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 5.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556782/Gau-18449.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. Inv3: Mode=1 IEnd= 9569388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1166 1003. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1749 612. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -3011.74775384 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 198 NOA= 53 NOB= 53 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.19702488D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92563498D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=206373199. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.22D-14 1.59D-09 XBig12= 2.30D+02 1.01D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.22D-14 1.59D-09 XBig12= 2.81D+01 1.13D+00. 60 vectors produced by pass 2 Test12= 1.22D-14 1.59D-09 XBig12= 2.92D-01 7.70D-02. 60 vectors produced by pass 3 Test12= 1.22D-14 1.59D-09 XBig12= 1.34D-03 6.07D-03. 60 vectors produced by pass 4 Test12= 1.22D-14 1.59D-09 XBig12= 2.66D-06 2.20D-04. 46 vectors produced by pass 5 Test12= 1.22D-14 1.59D-09 XBig12= 2.69D-09 5.46D-06. 5 vectors produced by pass 6 Test12= 1.22D-14 1.59D-09 XBig12= 2.06D-12 1.85D-07. 2 vectors produced by pass 7 Test12= 1.22D-14 1.59D-09 XBig12= 1.82D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 63 vectors. Isotropic polarizability for W= 0.000000 147.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95021 -61.91181 -56.43334 -56.42840 -56.42832 Alpha occ. eigenvalues -- -19.15205 -14.40839 -10.32521 -10.30425 -10.30253 Alpha occ. eigenvalues -- -10.29652 -10.28443 -10.27288 -10.25732 -10.20127 Alpha occ. eigenvalues -- -8.62249 -6.57843 -6.56240 -6.56222 -2.69350 Alpha occ. eigenvalues -- -2.68917 -2.68901 -2.67625 -2.67625 -1.07077 Alpha occ. eigenvalues -- -0.98303 -0.92287 -0.84682 -0.82000 -0.77073 Alpha occ. eigenvalues -- -0.75375 -0.68573 -0.67554 -0.61526 -0.58740 Alpha occ. eigenvalues -- -0.55653 -0.52396 -0.51044 -0.49905 -0.48257 Alpha occ. eigenvalues -- -0.47524 -0.45930 -0.44204 -0.42764 -0.41846 Alpha occ. eigenvalues -- -0.41133 -0.40731 -0.37717 -0.34953 -0.31975 Alpha occ. eigenvalues -- -0.31477 -0.28420 -0.27352 Alpha virt. eigenvalues -- -0.18096 -0.05886 -0.04614 0.00386 0.05709 Alpha virt. eigenvalues -- 0.06595 0.08813 0.11564 0.12137 0.13040 Alpha virt. eigenvalues -- 0.14122 0.15142 0.15740 0.17229 0.17677 Alpha virt. eigenvalues -- 0.18962 0.21060 0.24894 0.25496 0.26901 Alpha virt. eigenvalues -- 0.29279 0.31014 0.34119 0.37343 0.39803 Alpha virt. eigenvalues -- 0.42014 0.43429 0.44030 0.44767 0.45438 Alpha virt. eigenvalues -- 0.47093 0.48138 0.49308 0.50129 0.50741 Alpha virt. eigenvalues -- 0.51421 0.53273 0.53629 0.55066 0.55616 Alpha virt. eigenvalues -- 0.56356 0.56605 0.57458 0.59338 0.61357 Alpha virt. eigenvalues -- 0.63352 0.65244 0.70171 0.70768 0.72337 Alpha virt. eigenvalues -- 0.74763 0.77936 0.78717 0.79280 0.80987 Alpha virt. eigenvalues -- 0.81900 0.83131 0.84689 0.85883 0.86654 Alpha virt. eigenvalues -- 0.88490 0.89615 0.91616 0.92609 0.94371 Alpha virt. eigenvalues -- 0.96982 0.98416 1.00559 1.02220 1.04143 Alpha virt. eigenvalues -- 1.07285 1.09422 1.18246 1.19771 1.21625 Alpha virt. eigenvalues -- 1.26246 1.27049 1.31172 1.33914 1.36592 Alpha virt. eigenvalues -- 1.38797 1.40771 1.41492 1.43236 1.45744 Alpha virt. eigenvalues -- 1.50880 1.52550 1.56635 1.62054 1.66673 Alpha virt. eigenvalues -- 1.69231 1.73136 1.77069 1.78816 1.79813 Alpha virt. eigenvalues -- 1.80846 1.83507 1.84610 1.86671 1.88896 Alpha virt. eigenvalues -- 1.91191 1.93397 1.94477 2.01745 2.02900 Alpha virt. eigenvalues -- 2.06764 2.07321 2.09141 2.13280 2.16440 Alpha virt. eigenvalues -- 2.18004 2.20991 2.23397 2.29455 2.31698 Alpha virt. eigenvalues -- 2.33487 2.37576 2.41106 2.45231 2.47841 Alpha virt. eigenvalues -- 2.53721 2.56927 2.58821 2.62218 2.64925 Alpha virt. eigenvalues -- 2.66625 2.70120 2.75050 2.88139 2.92808 Alpha virt. eigenvalues -- 2.95061 3.22326 3.29484 4.00811 4.01346 Alpha virt. eigenvalues -- 4.06411 4.09687 4.12833 4.17562 4.28437 Alpha virt. eigenvalues -- 4.32939 4.46677 4.66076 8.58909 73.10743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289526 0.366140 -0.114836 0.005344 -0.000373 0.000001 2 C 0.366140 4.300152 0.234569 -0.023716 0.004202 -0.000070 3 N -0.114836 0.234569 7.229143 0.280505 -0.051629 0.005210 4 C 0.005344 -0.023716 0.280505 4.460148 0.440362 -0.020851 5 C -0.000373 0.004202 -0.051629 0.440362 5.004267 0.485479 6 C 0.000001 -0.000070 0.005210 -0.020851 0.485479 4.795518 7 C -0.000000 -0.000005 -0.000178 -0.025128 -0.017793 0.557084 8 C 0.000008 0.000433 0.004819 -0.010148 -0.044168 -0.024078 9 C 0.000558 -0.002731 -0.075472 0.561795 -0.043030 -0.026977 10 H 0.000499 0.000712 -0.011357 -0.019904 0.005272 -0.000091 11 H -0.000000 -0.000001 -0.000068 0.000098 0.000250 0.001527 12 Br -0.000000 0.000013 -0.000117 0.001061 -0.001356 0.002321 13 H 0.000000 0.000000 0.000002 0.000213 0.004210 -0.026216 14 H -0.000000 0.000000 -0.000051 0.003547 -0.034135 0.372750 15 H -0.000007 0.000118 -0.006611 -0.037531 0.353180 -0.030177 16 H 0.001378 -0.014873 0.301630 -0.026944 -0.003267 0.000067 17 O -0.070796 0.589481 -0.092343 -0.006382 0.000347 -0.000001 18 H 0.356014 -0.023058 0.002581 0.000052 0.000003 -0.000000 19 H 0.358156 -0.020776 0.000570 -0.000179 0.000009 -0.000000 20 H 0.360399 -0.022240 0.004714 -0.000103 0.000003 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000008 0.000558 0.000499 -0.000000 -0.000000 2 C -0.000005 0.000433 -0.002731 0.000712 -0.000001 0.000013 3 N -0.000178 0.004819 -0.075472 -0.011357 -0.000068 -0.000117 4 C -0.025128 -0.010148 0.561795 -0.019904 0.000098 0.001061 5 C -0.017793 -0.044168 -0.043030 0.005272 0.000250 -0.001356 6 C 0.557084 -0.024078 -0.026977 -0.000091 0.001527 0.002321 7 C 4.933044 0.341195 -0.045225 0.003247 -0.027953 -0.034455 8 C 0.341195 5.198073 0.307403 -0.034926 0.350945 0.226968 9 C -0.045225 0.307403 5.118809 0.333688 -0.027341 -0.042139 10 H 0.003247 -0.034926 0.333688 0.435200 -0.002195 0.000188 11 H -0.027953 0.350945 -0.027341 -0.002195 0.431153 -0.029070 12 Br -0.034455 0.226968 -0.042139 0.000188 -0.029070 34.865005 13 H 0.364967 -0.039573 0.003315 -0.000057 -0.002041 -0.000538 14 H -0.037039 0.004613 -0.000117 0.000005 -0.000118 -0.000172 15 H 0.004532 0.000106 0.005438 -0.000090 0.000009 -0.000002 16 H 0.000009 -0.000070 0.004744 -0.000100 0.000002 0.000003 17 O -0.000007 0.001021 -0.006854 0.031711 -0.000003 -0.000026 18 H 0.000000 -0.000000 -0.000029 -0.000016 0.000000 0.000000 19 H 0.000000 -0.000000 -0.000014 -0.000013 -0.000000 0.000000 20 H 0.000000 -0.000000 -0.000005 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000007 0.001378 -0.070796 0.356014 2 C 0.000000 0.000000 0.000118 -0.014873 0.589481 -0.023058 3 N 0.000002 -0.000051 -0.006611 0.301630 -0.092343 0.002581 4 C 0.000213 0.003547 -0.037531 -0.026944 -0.006382 0.000052 5 C 0.004210 -0.034135 0.353180 -0.003267 0.000347 0.000003 6 C -0.026216 0.372750 -0.030177 0.000067 -0.000001 -0.000000 7 C 0.364967 -0.037039 0.004532 0.000009 -0.000007 0.000000 8 C -0.039573 0.004613 0.000106 -0.000070 0.001021 -0.000000 9 C 0.003315 -0.000117 0.005438 0.004744 -0.006854 -0.000029 10 H -0.000057 0.000005 -0.000090 -0.000100 0.031711 -0.000016 11 H -0.002041 -0.000118 0.000009 0.000002 -0.000003 0.000000 12 Br -0.000538 -0.000172 -0.000002 0.000003 -0.000026 0.000000 13 H 0.450107 -0.003967 -0.000105 -0.000000 0.000000 -0.000000 14 H -0.003967 0.470691 -0.004722 -0.000012 -0.000000 0.000000 15 H -0.000105 -0.004722 0.459748 0.005359 0.000004 -0.000005 16 H -0.000000 -0.000012 0.005359 0.339907 0.002877 0.001057 17 O 0.000000 -0.000000 0.000004 0.002877 8.052932 0.001621 18 H -0.000000 0.000000 -0.000005 0.001057 0.001621 0.505427 19 H -0.000000 0.000000 -0.000002 0.000390 0.000648 -0.023666 20 H -0.000000 0.000000 0.000000 -0.000125 0.003226 -0.020048 19 20 1 C 0.358156 0.360399 2 C -0.020776 -0.022240 3 N 0.000570 0.004714 4 C -0.000179 -0.000103 5 C 0.000009 0.000003 6 C -0.000000 -0.000000 7 C 0.000000 0.000000 8 C -0.000000 -0.000000 9 C -0.000014 -0.000005 10 H -0.000013 0.000002 11 H -0.000000 0.000000 12 Br 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H 0.000000 0.000000 15 H -0.000002 0.000000 16 H 0.000390 -0.000125 17 O 0.000648 0.003226 18 H -0.023666 -0.020048 19 H 0.494505 -0.018913 20 H -0.018913 0.495719 Mulliken charges: 1 1 C -0.552011 2 C 0.611649 3 N -0.711083 4 C 0.417761 5 C -0.101833 6 C -0.091497 7 C -0.016296 8 C -0.282621 9 C -0.065815 10 H 0.258222 11 H 0.304804 12 Br 0.012318 13 H 0.249682 14 H 0.228725 15 H 0.250756 16 H 0.387968 17 O -0.507457 18 H 0.200068 19 H 0.209285 20 H 0.197372 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054715 2 C 0.611649 3 N -0.323115 4 C 0.417761 5 C 0.148923 6 C 0.137228 7 C 0.233386 8 C 0.022184 9 C 0.192407 12 Br 0.012318 17 O -0.507457 APT charges: 1 1 C -0.137468 2 C 1.437528 3 N -1.169574 4 C 0.383627 5 C 0.520366 6 C -0.341790 7 C 0.214424 8 C 0.009432 9 C 0.011657 10 H 0.194035 11 H 0.193293 12 Br -0.105870 13 H 0.114930 14 H 0.105285 15 H 0.099964 16 H 0.265763 17 O -0.877325 18 H 0.027341 19 H 0.030150 20 H 0.024233 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055745 2 C 1.437528 3 N -0.903811 4 C 0.383627 5 C 0.620330 6 C -0.236506 7 C 0.329354 8 C 0.202724 9 C 0.205692 12 Br -0.105870 17 O -0.877325 Electronic spatial extent (au): = 2976.8753 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6888 Y= 9.3429 Z= 0.0231 Tot= 9.4943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8438 YY= -57.6408 ZZ= -70.0490 XY= 5.2445 XZ= -9.1316 YZ= -0.7783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0007 YY= -0.7962 ZZ= -13.2045 XY= 5.2445 XZ= -9.1316 YZ= -0.7783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.1491 YYY= 28.7917 ZZZ= -2.8243 XYY= -33.6624 XXY= 19.4258 XXZ= -15.9082 XZZ= -23.5133 YZZ= -9.2747 YYZ= -16.2097 XYZ= -5.2627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2026.0238 YYYY= -662.3194 ZZZZ= -148.8498 XXXY= 77.5806 XXXZ= -33.3236 YYYX= 73.5981 YYYZ= -17.0971 ZZZX= 5.5692 ZZZY= 3.1231 XXYY= -501.3678 XXZZ= -423.4465 YYZZ= -159.8140 XXYZ= 20.7368 YYXZ= -8.7338 ZZXY= 29.5232 N-N= 8.301327094525D+02 E-N=-8.798098300945D+03 KE= 2.991759637352D+03 Exact polarizability: 196.947 8.078 166.030 -10.848 -13.935 80.759 Approx polarizability: 223.680 20.392 224.403 -13.571 -23.110 106.740 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -8.0654 -0.0074 -0.0035 0.0061 14.1472 18.2207 Low frequencies --- 43.8394 46.5017 81.6837 Diagonal vibrational polarizability: 124.2015048 98.6543914 106.8132592 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 -- 43.2456 46.0727 81.6235 Red. masses -- 5.8895 6.6534 1.9177 Frc consts -- 0.0065 0.0083 0.0075 IR Inten -- 13.0659 4.1239 3.1478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 -0.22 0.11 0.11 0.03 0.03 0.06 0.13 2 6 -0.07 -0.02 0.01 0.11 0.05 0.06 -0.00 -0.01 -0.03 3 7 -0.10 -0.06 -0.07 0.00 -0.07 -0.19 -0.03 -0.03 -0.07 4 6 -0.07 -0.03 0.03 0.01 -0.09 -0.12 -0.02 -0.04 -0.04 5 6 -0.11 -0.06 -0.06 0.00 -0.07 -0.02 -0.05 -0.06 -0.09 6 6 -0.09 -0.06 -0.00 0.03 -0.06 0.10 -0.04 -0.05 -0.04 7 6 -0.05 -0.02 0.12 0.06 -0.07 0.14 -0.00 -0.03 0.07 8 6 -0.03 0.00 0.18 0.06 -0.11 -0.01 0.01 -0.02 0.08 9 6 -0.02 0.02 0.19 0.03 -0.13 -0.16 0.01 -0.02 0.04 10 1 0.01 0.05 0.27 0.02 -0.16 -0.28 0.02 -0.01 0.06 11 1 -0.12 -0.08 0.12 0.14 -0.19 -0.00 0.01 -0.05 0.06 12 35 0.12 0.05 -0.07 -0.11 0.05 -0.02 0.02 0.04 0.00 13 1 -0.05 -0.02 0.15 0.09 -0.05 0.27 0.01 -0.02 0.12 14 1 -0.12 -0.08 -0.07 0.02 -0.03 0.19 -0.06 -0.07 -0.07 15 1 -0.14 -0.10 -0.17 -0.02 -0.06 -0.04 -0.08 -0.08 -0.17 16 1 -0.14 -0.11 -0.23 -0.05 -0.08 -0.29 -0.03 -0.02 -0.06 17 8 -0.00 0.06 0.24 0.21 0.11 0.27 -0.00 -0.03 -0.07 18 1 -0.27 -0.22 -0.29 0.06 -0.10 -0.06 0.19 0.52 0.33 19 1 -0.00 -0.02 -0.38 0.05 0.31 -0.12 -0.02 -0.30 0.51 20 1 -0.13 -0.09 -0.15 0.20 0.16 0.25 -0.04 -0.00 -0.27 4 5 6 A A A Frequencies -- 93.0355 115.8928 193.8916 Red. masses -- 1.5587 5.2063 4.2412 Frc consts -- 0.0079 0.0412 0.0939 IR Inten -- 1.2408 2.6842 13.2042 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.08 0.06 0.09 -0.19 0.01 0.20 -0.02 2 6 0.00 -0.01 -0.01 0.11 0.02 0.02 0.01 -0.07 -0.03 3 7 -0.01 -0.01 0.01 0.07 0.04 0.25 -0.12 -0.16 -0.11 4 6 -0.01 -0.02 -0.01 0.03 -0.04 0.15 -0.07 -0.09 0.02 5 6 -0.03 -0.04 -0.05 -0.00 -0.10 -0.03 0.06 -0.02 0.10 6 6 -0.02 -0.04 -0.03 -0.02 -0.12 -0.18 0.09 0.10 0.05 7 6 -0.00 -0.02 0.03 -0.01 -0.08 -0.10 -0.02 0.13 -0.11 8 6 0.01 -0.01 0.05 -0.00 -0.04 0.04 -0.12 0.11 -0.01 9 6 0.00 -0.01 0.04 0.03 -0.04 0.16 -0.12 0.02 0.11 10 1 0.01 -0.00 0.06 0.05 -0.00 0.27 -0.18 0.01 0.20 11 1 -0.01 -0.03 0.04 -0.08 -0.01 0.02 -0.22 0.21 -0.02 12 35 0.01 0.02 0.00 -0.08 0.05 -0.01 0.02 -0.02 0.00 13 1 0.00 -0.01 0.06 -0.02 -0.09 -0.17 -0.04 0.17 -0.25 14 1 -0.04 -0.05 -0.07 -0.04 -0.17 -0.33 0.20 0.14 0.08 15 1 -0.04 -0.05 -0.10 0.01 -0.12 -0.06 0.15 -0.06 0.17 16 1 -0.01 0.01 0.05 0.02 0.07 0.24 -0.14 -0.15 -0.10 17 8 -0.01 -0.05 -0.11 0.18 -0.05 -0.03 0.15 -0.12 0.01 18 1 -0.00 -0.44 -0.11 -0.11 0.26 -0.15 -0.04 0.28 0.00 19 1 -0.11 0.49 -0.24 0.16 -0.03 -0.16 -0.14 0.28 0.02 20 1 0.17 0.16 0.59 0.08 0.08 -0.43 0.22 0.28 -0.05 7 8 9 A A A Frequencies -- 266.3782 287.4546 336.5160 Red. masses -- 3.5578 4.7932 4.9641 Frc consts -- 0.1487 0.2334 0.3312 IR Inten -- 1.4724 2.3163 6.7294 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 0.09 -0.09 0.04 0.19 -0.21 0.03 2 6 -0.00 0.02 -0.07 0.05 0.05 -0.07 0.14 -0.05 -0.02 3 7 -0.01 -0.01 -0.18 0.04 0.04 -0.11 0.04 -0.02 -0.00 4 6 0.02 -0.01 0.03 0.05 0.02 0.04 -0.01 0.08 -0.04 5 6 0.03 0.05 0.23 0.03 -0.02 -0.09 -0.14 0.08 0.02 6 6 -0.05 -0.09 -0.06 0.09 0.06 0.10 -0.20 0.03 0.02 7 6 -0.06 -0.16 -0.19 0.05 0.07 0.06 -0.20 0.04 0.03 8 6 0.04 -0.06 0.03 0.00 0.05 0.08 -0.10 0.07 -0.00 9 6 0.07 -0.02 0.09 0.08 0.13 0.32 -0.07 0.12 -0.06 10 1 0.11 0.02 0.18 0.14 0.21 0.57 -0.08 0.10 -0.07 11 1 -0.01 0.01 0.03 -0.19 0.01 0.01 -0.03 0.03 0.01 12 35 -0.00 0.04 0.01 -0.08 -0.07 -0.05 0.01 0.01 0.00 13 1 -0.13 -0.29 -0.44 0.05 0.10 -0.01 -0.21 0.01 0.05 14 1 -0.10 -0.12 -0.13 0.11 0.08 0.13 -0.20 0.03 0.02 15 1 0.08 0.17 0.51 -0.01 -0.10 -0.30 -0.21 0.16 0.04 16 1 -0.03 0.00 -0.18 -0.00 0.05 -0.16 0.05 -0.03 -0.02 17 8 -0.03 0.07 -0.01 -0.02 0.11 -0.04 0.24 -0.10 -0.02 18 1 0.16 -0.11 0.04 0.24 -0.17 0.03 0.34 -0.32 0.02 19 1 -0.02 -0.04 0.07 0.09 -0.11 0.05 0.27 -0.28 0.03 20 1 -0.03 -0.06 0.15 -0.04 -0.14 0.15 -0.02 -0.30 0.14 10 11 12 A A A Frequencies -- 363.7965 411.2108 508.6230 Red. masses -- 4.7533 3.3256 3.0465 Frc consts -- 0.3707 0.3313 0.4644 IR Inten -- 1.7418 0.9177 13.4972 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.09 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 2 6 0.09 0.14 -0.05 -0.00 0.00 0.03 -0.02 -0.05 -0.11 3 7 0.01 0.07 0.03 0.01 0.02 0.05 0.00 -0.03 -0.07 4 6 -0.06 -0.21 0.04 -0.03 -0.05 -0.09 0.11 0.11 0.34 5 6 0.00 -0.21 0.05 -0.09 -0.07 -0.13 -0.03 -0.04 -0.03 6 6 0.06 -0.03 -0.00 0.01 0.06 0.25 -0.01 -0.00 0.03 7 6 -0.05 0.09 -0.02 -0.05 -0.11 -0.16 -0.03 -0.00 -0.01 8 6 -0.15 0.05 -0.02 -0.01 -0.08 -0.17 -0.03 -0.03 -0.13 9 6 -0.18 -0.16 -0.04 0.04 -0.01 0.06 0.01 -0.00 -0.01 10 1 -0.37 -0.24 -0.10 0.13 0.08 0.33 -0.14 -0.17 -0.46 11 1 -0.15 0.12 0.00 0.00 0.07 -0.12 -0.01 0.01 -0.11 12 35 0.03 0.02 0.02 0.02 0.04 0.02 0.01 0.01 0.01 13 1 -0.01 0.20 0.00 -0.14 -0.27 -0.41 -0.04 -0.03 -0.03 14 1 0.23 0.01 -0.01 0.05 0.14 0.48 -0.03 -0.05 -0.12 15 1 0.07 -0.28 0.06 -0.15 -0.12 -0.32 -0.18 -0.22 -0.54 16 1 -0.15 0.18 0.01 0.01 0.02 0.06 -0.04 -0.08 -0.22 17 8 -0.05 0.21 -0.07 0.00 -0.01 0.00 -0.01 0.01 0.03 18 1 0.23 -0.17 -0.02 -0.04 -0.00 -0.01 0.14 0.03 0.03 19 1 0.23 -0.17 -0.02 0.02 -0.02 -0.02 -0.19 0.07 0.10 20 1 -0.10 -0.17 0.06 -0.02 -0.01 -0.02 0.10 0.06 0.09 13 14 15 A A A Frequencies -- 526.8076 568.0384 609.0970 Red. masses -- 4.4304 1.5733 4.3501 Frc consts -- 0.7244 0.2991 0.9509 IR Inten -- 43.3124 104.4905 18.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.10 0.06 0.01 -0.00 -0.00 -0.01 -0.00 0.01 2 6 -0.09 0.13 -0.06 0.03 0.05 0.13 0.00 0.05 0.05 3 7 -0.20 0.07 0.03 -0.04 -0.05 -0.14 -0.03 0.00 0.02 4 6 -0.17 0.03 0.08 0.01 0.02 0.06 -0.01 0.11 -0.01 5 6 -0.01 0.08 -0.03 -0.00 0.00 -0.01 0.19 0.09 -0.10 6 6 0.06 0.13 -0.06 0.00 0.00 0.00 0.16 -0.17 0.11 7 6 0.19 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.14 -0.05 8 6 0.07 -0.08 -0.00 -0.00 -0.01 -0.01 -0.19 -0.08 0.21 9 6 0.00 -0.13 0.03 -0.00 -0.00 0.01 -0.16 0.14 -0.09 10 1 0.12 -0.13 -0.10 -0.02 -0.03 -0.08 -0.08 0.11 -0.32 11 1 -0.03 0.02 -0.01 -0.01 -0.00 -0.00 -0.10 -0.08 0.24 12 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.18 -0.07 -0.00 -0.00 -0.01 -0.02 -0.02 0.02 -0.45 14 1 -0.05 0.10 -0.05 -0.02 -0.01 -0.04 0.00 -0.25 0.02 15 1 0.10 -0.06 -0.09 -0.02 -0.04 -0.11 0.06 0.07 -0.34 16 1 -0.24 0.08 -0.01 0.20 0.29 0.81 -0.08 -0.10 -0.25 17 8 0.22 -0.03 -0.03 -0.01 -0.01 -0.03 0.03 0.00 -0.04 18 1 0.20 -0.26 0.05 -0.20 -0.03 -0.04 -0.04 -0.05 -0.01 19 1 -0.01 -0.22 0.10 0.24 -0.06 -0.13 0.12 -0.05 -0.05 20 1 -0.49 -0.24 0.26 -0.07 -0.05 -0.12 -0.11 -0.05 -0.02 16 17 18 A A A Frequencies -- 622.4090 651.0287 668.6266 Red. masses -- 1.7671 3.0378 5.0170 Frc consts -- 0.4033 0.7586 1.3215 IR Inten -- 23.2023 3.6828 0.7438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.07 -0.00 -0.03 0.32 0.01 -0.07 2 6 -0.05 -0.06 -0.19 0.01 -0.06 -0.07 0.07 -0.10 -0.02 3 7 0.01 0.02 0.02 0.01 -0.01 0.04 -0.11 -0.11 0.07 4 6 -0.00 -0.00 -0.04 -0.02 -0.02 0.01 -0.16 0.05 0.02 5 6 0.04 0.00 -0.02 -0.06 0.01 -0.01 -0.00 0.19 -0.06 6 6 0.02 -0.06 -0.00 -0.02 0.14 0.08 -0.02 0.11 -0.07 7 6 -0.01 -0.01 0.02 0.00 -0.00 -0.10 0.16 -0.06 0.01 8 6 -0.05 -0.03 -0.02 0.14 0.12 0.26 -0.08 -0.18 -0.06 9 6 -0.03 0.04 -0.00 -0.00 -0.09 -0.08 -0.07 -0.03 0.06 10 1 0.02 0.08 0.12 -0.06 -0.15 -0.26 0.11 0.02 0.05 11 1 -0.02 -0.05 -0.01 0.14 0.15 0.26 -0.17 -0.09 -0.06 12 35 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.01 13 1 0.02 0.07 0.06 -0.13 -0.25 -0.50 0.20 -0.02 0.18 14 1 0.03 -0.04 0.06 -0.09 0.05 -0.18 -0.22 0.11 0.11 15 1 0.05 0.06 0.08 -0.10 -0.13 -0.29 0.10 0.16 0.05 16 1 0.19 0.26 0.72 0.05 0.07 0.26 -0.14 -0.10 0.05 17 8 0.04 0.03 0.08 -0.04 0.02 0.04 -0.17 0.05 0.03 18 1 0.28 0.02 0.05 0.14 0.04 0.00 0.27 0.06 -0.06 19 1 -0.33 0.04 0.18 -0.08 0.04 0.05 0.23 0.06 -0.06 20 1 0.06 0.04 0.18 0.17 0.05 0.02 0.48 0.06 -0.12 19 20 21 A A A Frequencies -- 803.9294 834.9571 916.3462 Red. masses -- 1.3740 4.4857 1.6194 Frc consts -- 0.5232 1.8425 0.8012 IR Inten -- 39.3456 3.4934 31.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.11 -0.03 0.03 -0.01 -0.01 0.00 2 6 -0.00 -0.00 -0.00 0.04 -0.05 0.01 0.01 0.00 0.01 3 7 -0.01 -0.00 -0.00 0.24 0.13 -0.10 0.01 -0.00 -0.03 4 6 0.01 0.02 0.05 0.05 -0.03 -0.03 0.03 0.04 0.12 5 6 -0.02 -0.01 -0.06 -0.04 0.07 -0.02 -0.02 -0.02 -0.06 6 6 -0.01 -0.03 -0.02 -0.05 0.19 -0.06 -0.01 0.03 -0.02 7 6 -0.02 -0.07 -0.11 0.05 0.03 -0.05 0.00 0.02 0.02 8 6 0.03 0.05 0.06 -0.24 -0.20 0.12 -0.03 -0.03 0.04 9 6 0.00 0.01 0.01 0.00 -0.14 0.07 -0.05 -0.06 -0.14 10 1 -0.06 -0.07 -0.19 -0.00 -0.24 -0.24 0.21 0.27 0.77 11 1 -0.01 0.26 0.10 -0.43 -0.02 0.11 0.31 0.01 0.15 12 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.14 0.14 0.53 0.08 0.16 -0.01 -0.03 0.00 -0.13 14 1 0.14 0.20 0.65 -0.11 0.21 0.06 0.05 0.10 0.16 15 1 0.04 0.08 0.19 0.02 0.03 -0.01 0.07 0.05 0.21 16 1 -0.00 0.00 0.00 0.29 0.11 -0.08 0.00 -0.01 -0.06 17 8 -0.00 0.00 -0.00 0.02 -0.05 0.01 0.00 -0.00 -0.01 18 1 0.01 -0.00 -0.00 -0.30 0.10 0.05 -0.03 0.01 0.01 19 1 0.00 -0.00 0.00 -0.22 0.09 0.01 -0.03 0.01 0.00 20 1 0.00 -0.00 0.00 0.14 0.07 -0.07 0.02 0.01 -0.01 22 23 24 A A A Frequencies -- 955.1510 960.6079 996.8798 Red. masses -- 3.4776 4.0815 3.3147 Frc consts -- 1.8693 2.2190 1.9408 IR Inten -- 18.8697 1.2499 4.7774 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.01 0.19 0.02 -0.05 0.01 0.07 -0.02 2 6 -0.03 -0.05 0.03 -0.17 -0.01 0.03 -0.03 0.02 -0.01 3 7 0.03 0.21 -0.09 -0.08 0.22 -0.06 0.00 -0.07 0.03 4 6 -0.05 0.01 0.00 -0.05 0.09 -0.01 0.03 0.01 -0.03 5 6 -0.09 -0.07 0.08 -0.00 -0.07 0.00 -0.13 -0.20 0.12 6 6 0.02 -0.05 0.02 0.09 -0.07 -0.00 -0.01 0.11 -0.04 7 6 0.22 -0.12 0.01 -0.13 0.12 -0.02 0.11 0.01 -0.05 8 6 0.02 0.10 -0.06 -0.02 -0.06 0.04 -0.07 -0.16 0.06 9 6 -0.15 0.10 -0.01 0.14 -0.09 0.00 0.02 0.24 -0.04 10 1 -0.38 0.10 0.22 0.37 -0.06 -0.14 0.23 0.24 -0.31 11 1 0.01 0.33 0.00 0.01 -0.15 0.02 0.32 0.04 0.23 12 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.24 -0.19 0.08 -0.10 0.34 -0.13 0.14 0.06 -0.02 14 1 -0.18 -0.15 -0.11 0.43 0.02 -0.00 0.24 0.17 -0.08 15 1 -0.12 -0.12 -0.02 0.02 -0.05 0.08 -0.07 -0.29 0.09 16 1 -0.02 0.25 -0.09 -0.01 0.18 -0.06 0.05 -0.10 0.04 17 8 0.00 -0.10 0.03 -0.04 -0.17 0.07 -0.01 0.00 0.00 18 1 -0.15 0.10 0.04 0.28 -0.04 -0.06 0.22 -0.10 -0.06 19 1 -0.06 0.09 -0.04 0.27 -0.03 -0.06 0.15 -0.10 0.02 20 1 0.38 0.06 -0.13 0.16 0.00 -0.04 -0.30 -0.05 0.10 25 26 27 A A A Frequencies -- 1006.5747 1027.8222 1048.1386 Red. masses -- 1.2224 1.6964 1.4502 Frc consts -- 0.7297 1.0559 0.9387 IR Inten -- 9.1519 59.4188 1.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.03 -0.14 0.05 -0.00 -0.00 0.00 2 6 -0.01 0.01 0.00 0.08 -0.02 -0.01 0.00 -0.00 -0.00 3 7 0.01 -0.01 0.00 -0.08 0.01 0.02 -0.00 -0.01 -0.00 4 6 -0.00 -0.01 -0.02 -0.05 0.02 -0.01 0.01 0.02 0.04 5 6 0.03 0.05 0.04 -0.01 -0.03 0.03 -0.04 -0.05 -0.14 6 6 0.01 0.00 0.06 0.04 -0.00 -0.00 0.03 0.03 0.11 7 6 -0.04 -0.01 -0.06 -0.05 0.03 -0.03 0.00 -0.01 -0.02 8 6 -0.04 -0.02 -0.01 0.02 -0.06 0.01 0.00 0.00 -0.00 9 6 0.02 -0.05 -0.00 0.04 0.05 -0.00 0.01 0.01 0.02 10 1 0.12 0.03 0.20 0.22 0.07 -0.13 -0.04 -0.05 -0.18 11 1 0.25 0.49 0.21 0.19 -0.06 0.06 -0.04 0.04 -0.01 12 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.10 0.21 0.47 -0.01 0.14 0.06 0.03 0.02 0.07 14 1 -0.12 -0.17 -0.40 0.20 0.02 -0.09 -0.11 -0.18 -0.50 15 1 -0.08 -0.05 -0.27 -0.01 -0.07 -0.03 0.17 0.27 0.72 16 1 0.02 -0.02 0.00 -0.20 0.09 0.02 -0.00 -0.01 -0.01 17 8 -0.00 -0.00 0.00 0.03 0.06 -0.03 0.00 0.00 -0.00 18 1 0.05 -0.02 -0.01 -0.45 0.20 0.11 -0.01 0.00 0.00 19 1 0.03 -0.02 0.00 -0.30 0.18 -0.04 -0.00 0.00 -0.00 20 1 -0.06 -0.01 0.02 0.53 0.08 -0.18 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 1052.2202 1066.8623 1102.0096 Red. masses -- 1.2773 1.7141 1.6997 Frc consts -- 0.8332 1.1495 1.2162 IR Inten -- 15.7903 13.3949 3.4972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.03 0.05 0.15 0.01 0.00 -0.01 2 6 0.00 -0.00 -0.01 -0.04 -0.06 -0.17 -0.02 0.00 0.01 3 7 -0.00 -0.00 0.00 0.01 0.01 0.02 0.01 0.05 -0.02 4 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.01 5 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.11 0.01 -0.03 6 6 -0.01 -0.04 -0.03 -0.00 0.01 0.00 -0.02 0.10 -0.02 7 6 0.02 0.03 0.09 -0.00 -0.00 -0.01 -0.10 -0.02 -0.01 8 6 -0.04 -0.01 -0.04 0.00 0.00 0.00 0.06 -0.07 -0.01 9 6 0.03 -0.02 0.06 -0.01 0.00 -0.01 -0.08 0.05 0.06 10 1 -0.06 -0.12 -0.22 -0.01 0.01 0.04 -0.45 -0.07 -0.01 11 1 0.45 0.61 0.28 -0.01 -0.05 -0.02 0.61 -0.31 0.11 12 35 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.10 -0.11 -0.40 0.00 0.00 0.03 -0.12 -0.22 0.22 14 1 -0.01 0.02 0.21 -0.00 0.00 -0.01 0.01 0.11 -0.05 15 1 0.02 0.11 0.13 0.01 -0.01 -0.01 0.31 -0.16 -0.01 16 1 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.02 0.07 -0.03 17 8 0.00 0.00 0.00 0.01 0.01 0.03 -0.00 -0.03 0.01 18 1 -0.04 -0.00 0.00 -0.57 -0.17 -0.03 0.04 -0.00 -0.00 19 1 0.02 0.01 -0.02 0.60 0.02 -0.28 0.01 -0.01 -0.00 20 1 0.01 -0.00 -0.02 -0.18 -0.08 -0.31 0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1169.7616 1213.1474 1257.8399 Red. masses -- 1.2367 1.2356 2.5465 Frc consts -- 0.9970 1.0714 2.3738 IR Inten -- 1.7659 3.9681 128.3764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.02 0.02 -0.00 -0.06 0.09 -0.02 2 6 0.03 -0.02 0.00 0.05 -0.03 -0.00 0.24 -0.15 -0.01 3 7 0.01 -0.01 0.00 0.02 0.00 -0.00 0.05 0.07 -0.04 4 6 -0.00 -0.00 -0.00 -0.02 0.03 -0.00 -0.15 0.04 0.02 5 6 -0.08 0.04 0.01 -0.05 0.04 0.00 0.01 -0.01 0.00 6 6 0.02 -0.05 0.02 0.07 -0.01 -0.02 0.01 -0.03 0.01 7 6 0.04 0.03 -0.05 -0.02 -0.00 0.01 -0.02 0.02 -0.00 8 6 0.02 -0.01 -0.00 0.03 -0.04 0.00 0.05 0.02 -0.02 9 6 -0.01 -0.02 0.03 -0.04 -0.02 0.01 -0.05 -0.00 0.02 10 1 -0.33 -0.11 0.06 -0.16 -0.04 0.06 0.49 0.11 -0.20 11 1 0.38 -0.35 0.02 -0.05 0.07 0.01 0.09 -0.02 -0.02 12 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.17 0.60 -0.19 -0.09 -0.33 0.12 -0.01 0.07 -0.02 14 1 -0.10 -0.08 0.06 0.71 0.12 -0.21 -0.14 -0.07 0.06 15 1 -0.28 0.22 -0.02 -0.36 0.31 -0.03 0.28 -0.26 0.03 16 1 -0.01 0.01 -0.00 -0.02 0.03 -0.01 -0.16 0.22 -0.05 17 8 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.05 -0.02 0.02 18 1 0.02 -0.02 -0.01 0.01 -0.04 -0.02 -0.02 -0.13 -0.08 19 1 0.01 -0.02 0.02 0.01 -0.04 0.03 -0.02 -0.13 0.15 20 1 -0.08 -0.01 0.03 -0.12 -0.02 0.04 -0.46 -0.06 0.16 34 35 36 A A A Frequencies -- 1280.8979 1338.0484 1372.3031 Red. masses -- 2.4668 1.3693 2.5668 Frc consts -- 2.3846 1.4445 2.8480 IR Inten -- 288.2262 55.6400 196.3888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.10 -0.09 0.01 -0.03 0.04 -0.01 -0.05 0.04 -0.00 3 7 -0.16 0.08 0.01 0.02 0.00 -0.01 0.07 -0.01 -0.01 4 6 0.19 -0.10 -0.01 0.02 -0.13 0.04 -0.03 -0.11 0.05 5 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.02 0.03 -0.02 6 6 -0.02 0.05 -0.01 0.01 0.01 -0.00 -0.02 0.00 0.00 7 6 -0.01 -0.01 0.02 0.02 0.02 -0.02 -0.07 0.04 0.03 8 6 -0.03 -0.05 0.03 -0.03 0.05 -0.01 0.23 -0.17 -0.00 9 6 0.10 0.05 -0.06 -0.05 0.01 0.02 -0.12 0.09 -0.02 10 1 -0.32 -0.02 0.14 0.55 0.13 -0.22 0.08 0.16 -0.04 11 1 -0.25 0.18 0.02 0.23 -0.20 0.01 -0.47 0.50 -0.05 12 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.01 0.03 -0.03 -0.02 -0.22 0.10 -0.01 0.49 -0.23 14 1 -0.18 0.03 0.03 -0.16 -0.02 0.05 -0.05 0.00 0.01 15 1 -0.11 0.16 -0.02 -0.41 0.42 -0.04 -0.08 0.13 -0.02 16 1 -0.61 0.39 0.02 -0.21 0.17 -0.01 -0.04 0.07 -0.02 17 8 -0.02 -0.02 0.01 -0.01 -0.03 0.01 0.00 -0.02 0.01 18 1 -0.02 -0.04 -0.03 0.03 0.03 0.02 0.09 0.03 0.03 19 1 -0.00 -0.05 0.06 0.02 0.02 -0.04 0.07 0.02 -0.07 20 1 -0.20 -0.05 0.08 0.04 0.01 -0.01 0.08 0.03 -0.03 37 38 39 A A A Frequencies -- 1420.0947 1445.4290 1486.9545 Red. masses -- 1.2947 2.3842 1.2638 Frc consts -- 1.5383 2.9349 1.6464 IR Inten -- 35.0591 234.6120 196.1998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 0.03 -0.02 0.01 0.00 0.02 -0.04 0.02 2 6 0.04 -0.03 -0.00 0.02 -0.04 0.01 0.01 0.01 -0.01 3 7 -0.01 0.01 0.00 -0.05 0.01 0.01 0.03 -0.02 -0.00 4 6 -0.01 -0.00 0.00 0.03 0.14 -0.06 -0.04 -0.01 0.01 5 6 -0.01 0.01 -0.00 0.06 -0.12 0.03 -0.05 0.02 0.01 6 6 0.01 0.00 -0.00 0.02 -0.04 0.01 0.09 -0.01 -0.02 7 6 0.00 -0.01 0.00 0.02 0.20 -0.08 -0.03 0.02 -0.00 8 6 -0.02 0.01 -0.00 0.06 -0.11 0.02 -0.01 -0.01 0.01 9 6 0.02 0.00 -0.00 -0.08 -0.04 0.03 0.05 0.02 -0.02 10 1 -0.00 -0.00 0.00 -0.13 -0.06 0.06 -0.12 -0.01 0.04 11 1 0.02 -0.02 0.00 -0.09 0.06 0.02 -0.02 0.01 0.01 12 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.11 -0.46 0.20 -0.06 -0.14 0.07 14 1 0.03 0.00 -0.01 -0.56 -0.16 0.20 -0.20 -0.07 0.07 15 1 0.04 -0.04 0.00 -0.30 0.19 0.01 0.01 -0.05 0.01 16 1 -0.06 0.04 0.00 0.19 -0.15 0.01 -0.06 0.05 0.00 17 8 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.01 18 1 0.57 0.03 0.14 0.05 -0.05 -0.01 0.21 0.42 0.21 19 1 0.51 -0.12 -0.35 0.06 -0.07 0.01 -0.08 0.49 -0.41 20 1 0.42 0.22 -0.06 0.08 0.05 -0.00 -0.39 -0.20 -0.06 40 41 42 A A A Frequencies -- 1487.6595 1498.6031 1575.4239 Red. masses -- 2.3169 1.0494 1.8479 Frc consts -- 3.0211 1.3885 2.7022 IR Inten -- 399.1737 19.0672 376.2321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.01 -0.02 -0.05 -0.00 -0.00 -0.00 2 6 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.03 -0.09 0.02 3 7 0.04 -0.01 -0.01 0.01 -0.00 0.00 -0.12 0.10 -0.00 4 6 -0.09 -0.10 0.06 -0.00 0.00 0.00 0.08 -0.08 0.01 5 6 -0.12 0.06 0.01 -0.00 0.00 0.00 -0.03 0.02 0.00 6 6 0.22 0.00 -0.06 0.01 -0.00 -0.00 0.07 0.04 -0.03 7 6 -0.07 0.01 0.02 -0.00 0.00 -0.00 -0.04 -0.06 0.03 8 6 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 0.02 -0.01 9 6 0.11 0.07 -0.06 0.00 0.00 -0.00 -0.06 -0.00 0.02 10 1 -0.18 0.02 0.05 -0.01 -0.00 0.01 0.23 0.07 -0.09 11 1 -0.04 0.01 0.01 -0.00 0.00 0.00 0.03 0.01 -0.01 12 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.14 -0.24 0.12 -0.01 -0.01 0.01 -0.01 0.11 -0.04 14 1 -0.41 -0.12 0.15 -0.02 -0.01 0.01 -0.07 0.02 0.01 15 1 0.00 -0.06 0.02 0.00 -0.01 0.00 -0.05 0.04 -0.00 16 1 0.06 -0.03 -0.01 -0.01 -0.00 -0.01 0.73 -0.51 -0.01 17 8 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.04 -0.02 18 1 -0.16 -0.37 -0.18 -0.32 0.49 0.11 0.05 0.10 0.04 19 1 0.01 -0.35 0.34 0.30 -0.25 -0.03 0.01 0.08 -0.08 20 1 0.28 0.15 -0.01 0.04 0.06 0.70 -0.11 -0.04 0.03 43 44 45 A A A Frequencies -- 1604.6984 1645.7889 1781.1278 Red. masses -- 3.1193 4.1850 7.6072 Frc consts -- 4.7325 6.6787 14.2189 IR Inten -- 161.3715 95.8288 256.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.03 0.02 2 6 -0.03 -0.00 0.01 -0.04 0.04 -0.00 0.33 0.46 -0.25 3 7 -0.03 0.00 0.01 0.02 -0.07 0.02 -0.10 0.00 0.03 4 6 0.17 -0.10 -0.01 0.22 0.18 -0.12 0.07 -0.01 -0.02 5 6 -0.17 0.19 -0.02 -0.13 -0.02 0.04 -0.02 0.01 0.00 6 6 -0.04 -0.16 0.07 0.21 0.10 -0.09 0.01 0.00 -0.00 7 6 0.08 0.17 -0.09 -0.11 -0.14 0.08 -0.00 0.00 0.00 8 6 0.02 -0.04 0.01 0.05 0.03 -0.03 0.01 -0.01 0.00 9 6 -0.08 -0.00 0.02 -0.20 -0.12 0.10 -0.02 -0.00 0.00 10 1 0.19 0.05 -0.07 0.30 -0.04 -0.07 -0.09 -0.02 0.03 11 1 0.04 -0.06 0.01 0.05 0.04 -0.02 -0.01 0.01 0.00 12 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.32 0.12 -0.06 0.21 -0.06 -0.01 -0.01 0.00 14 1 0.22 -0.14 -0.01 -0.27 0.01 0.06 -0.02 -0.01 0.01 15 1 0.57 -0.48 0.02 0.09 -0.23 0.07 0.01 -0.03 0.01 16 1 -0.10 0.05 0.00 -0.55 0.33 0.02 0.44 -0.38 0.03 17 8 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.17 -0.29 0.15 18 1 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 -0.17 -0.08 -0.02 19 1 0.00 -0.00 0.01 0.01 -0.03 0.03 -0.08 -0.06 0.09 20 1 0.01 -0.00 -0.00 0.05 0.01 -0.02 0.20 0.08 -0.06 46 47 48 A A A Frequencies -- 3067.7336 3087.1307 3131.5977 Red. masses -- 1.0389 1.0821 1.1007 Frc consts -- 5.7603 6.0760 6.3600 IR Inten -- 0.9761 52.7460 4.9931 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.09 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.02 0.02 -0.08 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 -0.29 -0.24 0.92 0.00 -0.00 0.00 12 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.07 -0.20 0.55 -0.00 -0.00 0.00 -0.11 -0.27 0.68 19 1 -0.34 -0.43 -0.46 -0.00 -0.00 -0.00 0.32 0.40 0.41 20 1 -0.14 0.35 -0.03 -0.00 0.00 -0.00 -0.04 0.09 -0.02 49 50 51 A A A Frequencies -- 3184.4603 3216.8800 3245.7021 Red. masses -- 1.1022 1.0910 1.0902 Frc consts -- 6.5854 6.6521 6.7666 IR Inten -- 7.3424 1.4251 2.4781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.05 -0.06 0.03 -0.01 -0.01 0.00 6 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.06 0.02 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.01 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 12 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.03 0.01 0.00 0.57 -0.15 -0.09 14 1 -0.00 0.00 -0.00 0.04 -0.14 0.04 -0.21 0.73 -0.21 15 1 -0.00 -0.00 0.00 0.62 0.65 -0.40 0.09 0.09 -0.05 16 1 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 17 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.04 0.10 -0.29 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.11 0.12 0.14 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.35 0.85 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 3257.2819 3286.5726 3603.6409 Red. masses -- 1.0979 1.0923 1.0781 Frc consts -- 6.8634 6.9517 8.2487 IR Inten -- 3.7589 40.1978 80.8267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.05 0.03 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.05 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.07 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.02 -0.08 0.02 0.00 0.00 -0.00 10 1 0.01 -0.02 0.00 -0.28 0.92 -0.25 0.00 -0.00 0.00 11 1 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.76 -0.20 -0.13 0.02 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.16 -0.55 0.16 0.00 -0.01 0.00 0.00 -0.00 0.00 15 1 -0.04 -0.04 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.53 0.75 -0.40 17 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 213.98675 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1290.948869 4266.577759 5301.744316 X 0.999273 -0.034928 -0.015307 Y 0.034662 0.999249 -0.017323 Z 0.015901 0.016780 0.999733 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06709 0.02030 0.01634 Rotational constants (GHZ): 1.39800 0.42300 0.34041 Zero-point vibrational energy 411659.1 (Joules/Mol) 98.38888 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.22 66.29 117.44 133.86 166.74 (Kelvin) 278.97 383.26 413.58 484.17 523.42 591.64 731.80 757.96 817.28 876.35 895.51 936.69 962.00 1156.68 1201.32 1318.42 1374.25 1382.10 1434.29 1448.24 1478.81 1508.04 1513.91 1534.98 1585.55 1683.03 1745.45 1809.75 1842.93 1925.15 1974.44 2043.20 2079.65 2139.40 2140.41 2156.16 2266.68 2308.80 2367.92 2562.65 4413.78 4441.69 4505.67 4581.73 4628.37 4669.84 4686.50 4728.64 5184.84 Zero-point correction= 0.156793 (Hartree/Particle) Thermal correction to Energy= 0.167817 Thermal correction to Enthalpy= 0.168762 Thermal correction to Gibbs Free Energy= 0.117511 Sum of electronic and zero-point Energies= -3011.590961 Sum of electronic and thermal Energies= -3011.579936 Sum of electronic and thermal Enthalpies= -3011.578992 Sum of electronic and thermal Free Energies= -3011.630243 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.307 39.488 107.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.986 Rotational 0.889 2.981 31.746 Vibrational 103.530 33.527 34.133 Vibration 1 0.595 1.980 5.105 Vibration 2 0.595 1.979 4.979 Vibration 3 0.600 1.962 3.851 Vibration 4 0.602 1.954 3.595 Vibration 5 0.608 1.936 3.168 Vibration 6 0.635 1.848 2.190 Vibration 7 0.672 1.735 1.620 Vibration 8 0.685 1.697 1.489 Vibration 9 0.717 1.603 1.229 Vibration 10 0.737 1.547 1.106 Vibration 11 0.775 1.446 0.922 Vibration 12 0.864 1.231 0.637 Vibration 13 0.882 1.191 0.594 Vibration 14 0.924 1.100 0.508 Vibration 15 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.888408D-54 -54.051388 -124.457920 Total V=0 0.116995D+19 18.068168 41.603495 Vib (Bot) 0.373275D-68 -68.427971 -157.561227 Vib (Bot) 1 0.478312D+01 0.679711 1.565093 Vib (Bot) 2 0.448853D+01 0.652104 1.501524 Vib (Bot) 3 0.252245D+01 0.401822 0.925230 Vib (Bot) 4 0.220877D+01 0.344151 0.792438 Vib (Bot) 5 0.176498D+01 0.246740 0.568139 Vib (Bot) 6 0.103075D+01 0.013154 0.030289 Vib (Bot) 7 0.726847D+00 -0.138557 -0.319040 Vib (Bot) 8 0.666184D+00 -0.176406 -0.406190 Vib (Bot) 9 0.552996D+00 -0.257278 -0.592404 Vib (Bot) 10 0.502549D+00 -0.298822 -0.688063 Vib (Bot) 11 0.429856D+00 -0.366677 -0.844305 Vib (Bot) 12 0.320652D+00 -0.493967 -1.137400 Vib (Bot) 13 0.304483D+00 -0.516438 -1.189141 Vib (Bot) 14 0.271466D+00 -0.566284 -1.303918 Vib (Bot) 15 0.242852D+00 -0.614657 -1.415301 Vib (V=0) 0.491569D+04 3.691585 8.500188 Vib (V=0) 1 0.530918D+01 0.725028 1.669438 Vib (V=0) 2 0.501629D+01 0.700383 1.612690 Vib (V=0) 3 0.307153D+01 0.487354 1.122175 Vib (V=0) 4 0.276466D+01 0.441642 1.016918 Vib (V=0) 5 0.233444D+01 0.368182 0.847770 Vib (V=0) 6 0.164562D+01 0.216330 0.498119 Vib (V=0) 7 0.138222D+01 0.140576 0.323688 Vib (V=0) 8 0.133295D+01 0.124813 0.287392 Vib (V=0) 9 0.124552D+01 0.095352 0.219556 Vib (V=0) 10 0.120891D+01 0.082394 0.189720 Vib (V=0) 11 0.115938D+01 0.064224 0.147882 Vib (V=0) 12 0.109398D+01 0.039011 0.089826 Vib (V=0) 13 0.108541D+01 0.035595 0.081962 Vib (V=0) 14 0.106894D+01 0.028954 0.066668 Vib (V=0) 15 0.105586D+01 0.023605 0.054353 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123037D+09 8.090034 18.627992 Rotational 0.193441D+07 6.286549 14.475315 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010827 0.000016690 0.000006183 2 6 -0.000000494 0.000004941 -0.000002607 3 7 -0.000001034 -0.000000145 0.000007398 4 6 0.000002419 0.000002974 -0.000003766 5 6 -0.000006055 -0.000011252 -0.000005249 6 6 -0.000005310 -0.000021048 0.000009970 7 6 0.000010917 -0.000002184 -0.000006562 8 6 -0.000018599 0.000002028 0.000012605 9 6 0.000000619 0.000007506 0.000000083 10 1 0.000001249 0.000018983 -0.000006680 11 1 -0.000009018 0.000015396 -0.000003610 12 35 0.000019918 0.000019272 -0.000010355 13 1 -0.000006513 -0.000010338 0.000000726 14 1 -0.000006669 -0.000030803 0.000004340 15 1 -0.000000867 -0.000028260 0.000005306 16 1 -0.000001501 -0.000018937 0.000000881 17 8 0.000002828 0.000023942 -0.000003381 18 1 0.000011955 -0.000007125 -0.000002414 19 1 -0.000008929 0.000001809 0.000002124 20 1 0.000004259 0.000016549 -0.000004989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030803 RMS 0.000010958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010365 RMS 0.000003214 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 --- 0.00050 0.00224 0.00414 0.00751 0.00913 Eigenvalues --- 0.01246 0.01429 0.01838 0.02130 0.02270 Eigenvalues --- 0.02416 0.03005 0.03170 0.03876 0.04226 Eigenvalues --- 0.05631 0.05852 0.08631 0.09416 0.11120 Eigenvalues --- 0.11363 0.12308 0.12668 0.13005 0.13486 Eigenvalues --- 0.14280 0.14354 0.14499 0.17610 0.18085 Eigenvalues --- 0.20055 0.21109 0.22069 0.23312 0.30038 Eigenvalues --- 0.30957 0.31180 0.34054 0.34296 0.34615 Eigenvalues --- 0.35351 0.35746 0.36506 0.37015 0.37235 Eigenvalues --- 0.37287 0.38017 0.40466 0.43229 0.45008 Eigenvalues --- 0.46383 0.52533 0.59787 0.82603 Angle between quadratic step and forces= 73.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00110801 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85808 -0.00001 0.00000 -0.00002 -0.00002 2.85806 R2 2.06895 -0.00000 0.00000 -0.00003 -0.00003 2.06892 R3 2.07155 -0.00000 0.00000 0.00002 0.00002 2.07157 R4 2.06026 0.00000 0.00000 0.00001 0.00001 2.06028 R5 2.62712 -0.00000 0.00000 -0.00002 -0.00002 2.62711 R6 2.31154 -0.00000 0.00000 0.00000 0.00000 2.31154 R7 2.62724 -0.00001 0.00000 -0.00002 -0.00002 2.62722 R8 1.91385 -0.00000 0.00000 -0.00001 -0.00001 1.91384 R9 2.68957 -0.00000 0.00000 -0.00001 -0.00001 2.68956 R10 2.61338 -0.00000 0.00000 -0.00001 -0.00001 2.61337 R11 2.65876 0.00000 0.00000 0.00001 0.00001 2.65877 R12 2.05483 -0.00000 0.00000 -0.00000 -0.00000 2.05483 R13 2.58713 -0.00001 0.00000 -0.00001 -0.00001 2.58712 R14 2.04764 -0.00000 0.00000 -0.00001 -0.00001 2.04764 R15 2.78056 0.00001 0.00000 0.00004 0.00004 2.78060 R16 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R17 2.77725 -0.00000 0.00000 -0.00000 -0.00000 2.77725 R18 2.07298 -0.00000 0.00000 -0.00007 -0.00007 2.07292 R19 3.82071 -0.00000 0.00000 0.00016 0.00016 3.82088 R20 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04180 A1 1.94617 0.00000 0.00000 0.00020 0.00020 1.94637 A2 1.92004 -0.00000 0.00000 -0.00019 -0.00019 1.91986 A3 1.89842 0.00000 0.00000 0.00003 0.00003 1.89845 A4 1.88253 -0.00000 0.00000 0.00001 0.00001 1.88254 A5 1.91328 -0.00000 0.00000 0.00005 0.00005 1.91333 A6 1.90301 -0.00000 0.00000 -0.00011 -0.00011 1.90290 A7 1.98839 -0.00001 0.00000 -0.00002 -0.00002 1.98837 A8 2.16025 0.00000 0.00000 -0.00001 -0.00001 2.16024 A9 2.13447 0.00001 0.00000 0.00003 0.00003 2.13450 A10 2.22046 0.00001 0.00000 0.00004 0.00004 2.22051 A11 2.03460 -0.00000 0.00000 -0.00004 -0.00004 2.03456 A12 2.02773 -0.00000 0.00000 0.00000 0.00000 2.02773 A13 2.05287 0.00000 0.00000 0.00001 0.00001 2.05288 A14 2.17680 -0.00000 0.00000 -0.00004 -0.00004 2.17677 A15 2.05346 0.00000 0.00000 0.00002 0.00002 2.05348 A16 2.16222 -0.00000 0.00000 -0.00002 -0.00002 2.16219 A17 2.06453 0.00000 0.00000 0.00003 0.00003 2.06456 A18 2.05642 -0.00000 0.00000 -0.00000 -0.00000 2.05641 A19 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A20 2.08024 0.00000 0.00000 0.00001 0.00001 2.08025 A21 2.11526 -0.00000 0.00000 -0.00001 -0.00001 2.11525 A22 2.09007 0.00000 0.00000 0.00003 0.00003 2.09010 A23 2.13052 -0.00000 0.00000 0.00000 0.00000 2.13052 A24 2.06252 -0.00000 0.00000 -0.00003 -0.00003 2.06249 A25 2.06505 -0.00000 0.00000 -0.00004 -0.00004 2.06501 A26 1.94712 0.00000 0.00000 0.00025 0.00025 1.94736 A27 1.83303 -0.00000 0.00000 -0.00032 -0.00032 1.83272 A28 1.94404 0.00000 0.00000 0.00021 0.00021 1.94425 A29 1.85637 -0.00000 0.00000 -0.00028 -0.00028 1.85608 A30 1.79047 0.00001 0.00000 0.00013 0.00013 1.79060 A31 2.10746 0.00000 0.00000 0.00002 0.00002 2.10748 A32 2.10572 -0.00001 0.00000 -0.00007 -0.00007 2.10565 A33 2.06990 0.00000 0.00000 0.00004 0.00004 2.06994 D1 -0.86229 0.00000 0.00000 0.00238 0.00238 -0.85991 D2 2.29213 0.00000 0.00000 0.00248 0.00248 2.29461 D3 1.22559 0.00000 0.00000 0.00240 0.00240 1.22799 D4 -1.90318 0.00000 0.00000 0.00250 0.00250 -1.90068 D5 -2.97430 0.00000 0.00000 0.00217 0.00217 -2.97212 D6 0.18012 -0.00000 0.00000 0.00227 0.00227 0.18240 D7 -3.10312 -0.00000 0.00000 -0.00022 -0.00022 -3.10334 D8 0.00683 -0.00000 0.00000 0.00010 0.00010 0.00693 D9 0.02586 0.00000 0.00000 -0.00032 -0.00032 0.02554 D10 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D11 3.11777 0.00000 0.00000 0.00105 0.00105 3.11882 D12 -0.03513 0.00001 0.00000 0.00114 0.00114 -0.03399 D13 0.00771 0.00000 0.00000 0.00073 0.00073 0.00844 D14 3.13800 0.00001 0.00000 0.00082 0.00082 3.13882 D15 3.13890 0.00000 0.00000 -0.00004 -0.00004 3.13885 D16 0.00521 -0.00000 0.00000 -0.00008 -0.00008 0.00513 D17 0.00780 -0.00000 0.00000 -0.00013 -0.00013 0.00766 D18 -3.12589 -0.00000 0.00000 -0.00017 -0.00017 -3.12606 D19 3.13017 -0.00000 0.00000 0.00031 0.00031 3.13048 D20 0.00515 -0.00000 0.00000 0.00009 0.00009 0.00524 D21 -0.02273 0.00000 0.00000 0.00040 0.00040 -0.02232 D22 3.13543 0.00000 0.00000 0.00018 0.00018 3.13561 D23 -0.00412 -0.00000 0.00000 -0.00009 -0.00009 -0.00421 D24 -3.13617 0.00000 0.00000 -0.00000 -0.00000 -3.13617 D25 3.12959 -0.00000 0.00000 -0.00005 -0.00005 3.12955 D26 -0.00245 0.00000 0.00000 0.00004 0.00004 -0.00242 D27 0.01529 0.00000 0.00000 0.00002 0.00002 0.01531 D28 -3.13960 0.00000 0.00000 0.00011 0.00011 -3.13949 D29 -3.13605 0.00000 0.00000 -0.00007 -0.00007 -3.13611 D30 -0.00774 -0.00000 0.00000 0.00002 0.00002 -0.00772 D31 -0.02957 -0.00000 0.00000 0.00025 0.00025 -0.02933 D32 2.25980 -0.00000 0.00000 0.00078 0.00078 2.26058 D33 -2.09644 0.00001 0.00000 0.00088 0.00088 -2.09556 D34 3.12479 -0.00000 0.00000 0.00016 0.00016 3.12496 D35 -0.86902 -0.00000 0.00000 0.00070 0.00070 -0.86832 D36 1.05793 0.00001 0.00000 0.00079 0.00079 1.05872 D37 0.03370 0.00000 0.00000 -0.00047 -0.00047 0.03323 D38 -3.12413 0.00000 0.00000 -0.00025 -0.00025 -3.12438 D39 -2.25706 0.00000 0.00000 -0.00102 -0.00102 -2.25808 D40 0.86830 0.00000 0.00000 -0.00081 -0.00081 0.86750 D41 2.08827 -0.00000 0.00000 -0.00112 -0.00112 2.08715 D42 -1.06955 -0.00000 0.00000 -0.00091 -0.00091 -1.07046 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005470 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-2.938640D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3902 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2232 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3903 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0128 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4233 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3829 -DE/DX = 0.0 ! ! R11 R(5,6) 1.407 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0874 -DE/DX = 0.0 ! ! R13 R(6,7) 1.369 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4714 -DE/DX = 0.0 ! ! R16 R(7,13) 1.0841 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4697 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0969 -DE/DX = 0.0 ! ! R19 R(8,12) 2.0219 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0805 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.5189 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.9996 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.7731 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.8616 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.6257 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.0282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.9252 -DE/DX = 0.0 ! ! A8 A(1,2,17) 123.7724 -DE/DX = 0.0 ! ! A9 A(3,2,17) 122.2981 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.2258 -DE/DX = 0.0 ! ! A11 A(2,3,16) 116.5716 -DE/DX = 0.0 ! ! A12 A(4,3,16) 116.1803 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.6216 -DE/DX = 0.0 ! ! A14 A(3,4,9) 124.7197 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.6558 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.8845 -DE/DX = 0.0 ! ! A17 A(4,5,15) 118.2903 -DE/DX = 0.0 ! ! A18 A(6,5,15) 117.8237 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.6135 -DE/DX = 0.0 ! ! A20 A(5,6,14) 119.1895 -DE/DX = 0.0 ! ! A21 A(7,6,14) 121.1947 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.7539 -DE/DX = 0.0 ! ! A23 A(6,7,13) 122.0699 -DE/DX = 0.0 ! ! A24 A(8,7,13) 118.172 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.3164 -DE/DX = 0.0 ! ! A26 A(7,8,11) 111.5757 -DE/DX = 0.0 ! ! A27 A(7,8,12) 105.0069 -DE/DX = 0.0 ! ! A28 A(9,8,11) 111.3976 -DE/DX = 0.0 ! ! A29 A(9,8,12) 106.3456 -DE/DX = 0.0 ! ! A30 A(11,8,12) 102.594 -DE/DX = 0.0 ! ! A31 A(4,9,8) 120.7499 -DE/DX = 0.0 ! ! A32 A(4,9,10) 120.6449 -DE/DX = 0.0 ! ! A33 A(8,9,10) 118.5988 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -49.2694 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 131.4713 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 70.3586 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -108.9008 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -170.2901 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 10.4506 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.8083 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 0.3972 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) 1.4633 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 179.6688 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 178.6951 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -1.9472 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 0.4835 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) 179.8412 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.8431 -DE/DX = 0.0 ! ! D16 D(3,4,5,15) 0.2939 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.4392 -DE/DX = 0.0 ! ! D18 D(9,4,5,15) -179.11 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 179.3635 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.3 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) -1.279 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 179.6574 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.2413 -DE/DX = 0.0 ! ! D24 D(4,5,6,14) -179.6896 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) 179.3098 -DE/DX = 0.0 ! ! D26 D(15,5,6,14) -0.1384 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.8771 -DE/DX = 0.0 ! ! D28 D(5,6,7,13) -179.8794 -DE/DX = 0.0 ! ! D29 D(14,6,7,8) -179.686 -DE/DX = 0.0 ! ! D30 D(14,6,7,13) -0.4425 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -1.6803 -DE/DX = 0.0 ! ! D32 D(6,7,8,11) 129.522 -DE/DX = 0.0 ! ! D33 D(6,7,8,12) -120.0668 -DE/DX = 0.0 ! ! D34 D(13,7,8,9) 179.0468 -DE/DX = 0.0 ! ! D35 D(13,7,8,11) -49.7509 -DE/DX = 0.0 ! ! D36 D(13,7,8,12) 60.6604 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 1.9039 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -179.0137 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) -129.3784 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 49.704 -DE/DX = 0.0 ! ! D41 D(12,8,9,4) 119.5847 -DE/DX = 0.0 ! ! D42 D(12,8,9,10) -61.3329 -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 0.373534D+01 0.949430D+01 0.316696D+02 x 0.332305D+01 0.844634D+01 0.281740D+02 y -0.156159D+01 -0.396918D+01 -0.132397D+02 z -0.686710D+00 -0.174544D+01 -0.582217D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.147912D+03 0.219183D+02 0.243874D+02 aniso 0.109521D+03 0.162293D+02 0.180575D+02 xx 0.161970D+03 0.240015D+02 0.267053D+02 yx -0.207920D+02 -0.308106D+01 -0.342814D+01 yy 0.868956D+02 0.128766D+02 0.143271D+02 zx -0.278759D+01 -0.413078D+00 -0.459611D+00 zy 0.222563D+02 0.329805D+01 0.366957D+01 zz 0.194870D+03 0.288767D+02 0.321297D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00226392 0.00099335 0.04381182 6 2.55830080 1.13458970 -0.54800250 7 4.29666766 0.92363028 1.41040239 6 6.75529785 1.84834348 1.45957181 6 8.18941477 1.45881667 3.70130384 6 10.69720015 2.28299814 4.01869852 6 11.88623508 3.53187264 2.09003069 6 10.51995241 4.03176309 -0.27954768 6 7.91560304 3.09782584 -0.52089213 1 6.91518993 3.43315121 -2.26893566 1 10.66333952 6.02351059 -0.83599925 35 12.55319461 2.26232055 -2.98747197 1 13.81732197 4.19662310 2.25187015 1 11.65812404 1.90009612 5.78585835 1 7.30557363 0.45369270 5.26043350 1 3.69462568 0.04091055 2.99821954 8 3.07150301 2.17282017 -2.54847857 1 0.17981004 -1.91545831 0.80292430 1 -0.97538636 1.15654710 1.45810251 1 -1.12066101 -0.04010120 -1.68304380 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.373534D+01 0.949430D+01 0.316696D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.373534D+01 0.949430D+01 0.316696D+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 0.147912D+03 0.219183D+02 0.243874D+02 aniso 0.109521D+03 0.162293D+02 0.180575D+02 xx 0.187064D+03 0.277201D+02 0.308428D+02 yx 0.267051D+02 0.395729D+01 0.440308D+01 yy 0.869114D+02 0.128789D+02 0.143298D+02 zx -0.100496D+02 -0.148919D+01 -0.165695D+01 zy -0.178451D+02 -0.264437D+01 -0.294226D+01 zz 0.169760D+03 0.251558D+02 0.279896D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H9Br1N1O1(1+)\BESSELMAN\14 -Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq\\C8H9ONBr(+1) meta brominated arenium acetanilide in water \\1,1\C,0.0208571804,-0.0097640559,-0.002976675\C,0.0021440338,0.03477 98209,1.5086811093\N,1.2640939461,-0.0143222697,2.089856353\C,1.564775 6107,-0.0335575004,3.4470896685\C,2.9364250878,-0.1153761892,3.8179663 616\C,3.3887139075,-0.140433135,5.1500058295\C,2.481704593,-0.07939600 32,6.173680488\C,1.043420305,-0.0077969442,5.8715909325\C,0.6282418483 ,0.0338879627,4.4624127157\H,-0.4259087488,0.1030385551,4.2356908608\H ,0.4754917752,-0.7592417833,6.4338561394\Br,0.4194260117,1.7274015553, 6.7007669989\H,2.7861100306,-0.0940018037,7.2140912683\H,4.452846547,- 0.1989180861,5.3457524417\H,3.6824785499,-0.1538686597,3.0278418857\H, 2.0527332625,-0.0675240615,1.4566822719\O,-1.0221982594,0.0943601149,2 .1745808294\H,0.727968743,0.7162380784,-0.4172150103\H,0.3230660673,-1 .0063908205,-0.3451719827\H,-0.9822300996,0.2041176068,-0.3727088263\\ Version=ES64L-G16RevC.01\State=1-A\HF=-3011.7477538\RMSD=2.253e-09\RMS F=1.096e-05\ZeroPoint=0.1567927\Thermal=0.1678174\ETot=-3011.5799364\H Tot=-3011.5789923\GTot=-3011.6302426\Dipole=3.3230472,-1.561594,-0.686 7101\DipoleDeriv=0.006799,0.0106783,0.0221453,0.0045669,0.0209294,-0.0 991327,-0.0137899,-0.0353174,-0.4401339,2.2166665,0.0135913,1.1614262, 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IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 34 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 54.6 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:17:04 2021.