Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556783/Gau-15840.inp" -scrdir="/scratch/webmo-13362/556783/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15841. 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) ortho 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 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 Br 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 1.50441 B2 1.45484 B3 1.3414 B4 1.51312 B5 1.4876 B6 1.35136 B7 1.43512 B8 1.40997 B9 1.08032 B10 1.08712 B11 1.08459 B12 1.08511 B13 1.09762 B14 1.9933 B15 1.01873 B16 1.20312 B17 1.09675 B18 1.0969 B19 1.09009 A1 112.74265 A2 128.60263 A3 116.41115 A4 116.69148 A5 121.20743 A6 119.40337 A7 119.04186 A8 119.47399 A9 117.82985 A10 121.08982 A11 122.3594 A12 108.9848 A13 108.26367 A14 115.75436 A15 120.68836 A16 110.92692 A17 110.80008 A18 108.58143 D1 -177.1878 D2 -175.6262 D3 -176.15285 D4 -4.46814 D5 1.19231 D6 6.04551 D7 177.35814 D8 -178.20616 D9 -178.75647 D10 179.43732 D11 118.89888 D12 -129.02144 D13 9.87635 D14 3.05182 D15 -59.30844 D16 60.63505 D17 -179.38878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 estimate D2E/DX2 ! ! R2 R(1,18) 1.0968 estimate D2E/DX2 ! ! R3 R(1,19) 1.0969 estimate D2E/DX2 ! ! R4 R(1,20) 1.0901 estimate D2E/DX2 ! ! R5 R(2,3) 1.4548 estimate D2E/DX2 ! ! R6 R(2,17) 1.2031 estimate D2E/DX2 ! ! R7 R(3,4) 1.3414 estimate D2E/DX2 ! ! R8 R(3,16) 1.0187 estimate D2E/DX2 ! ! R9 R(4,5) 1.5131 estimate D2E/DX2 ! ! R10 R(4,9) 1.41 estimate D2E/DX2 ! ! R11 R(5,6) 1.4876 estimate D2E/DX2 ! ! R12 R(5,14) 1.0976 estimate D2E/DX2 ! ! R13 R(5,15) 1.9933 estimate D2E/DX2 ! ! R14 R(6,7) 1.3514 estimate D2E/DX2 ! ! R15 R(6,13) 1.0851 estimate D2E/DX2 ! ! R16 R(7,8) 1.4351 estimate D2E/DX2 ! ! R17 R(7,12) 1.0846 estimate D2E/DX2 ! ! R18 R(8,9) 1.3807 estimate D2E/DX2 ! ! R19 R(8,11) 1.0871 estimate D2E/DX2 ! ! R20 R(9,10) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,18) 110.9269 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.8001 estimate D2E/DX2 ! ! A3 A(2,1,20) 108.5814 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.9989 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.2647 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.2428 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.7427 estimate D2E/DX2 ! ! A8 A(1,2,17) 126.5685 estimate D2E/DX2 ! ! A9 A(3,2,17) 120.6884 estimate D2E/DX2 ! ! A10 A(2,3,4) 128.6026 estimate D2E/DX2 ! ! A11 A(2,3,16) 115.437 estimate D2E/DX2 ! ! A12 A(4,3,16) 115.7544 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.4112 estimate D2E/DX2 ! ! A14 A(3,4,9) 124.5069 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.0419 estimate D2E/DX2 ! ! A16 A(4,5,6) 116.6915 estimate D2E/DX2 ! ! A17 A(4,5,14) 108.5743 estimate D2E/DX2 ! ! A18 A(4,5,15) 109.9034 estimate D2E/DX2 ! ! A19 A(6,5,14) 108.9848 estimate D2E/DX2 ! ! A20 A(6,5,15) 108.2637 estimate D2E/DX2 ! ! A21 A(14,5,15) 103.6265 estimate D2E/DX2 ! ! A22 A(5,6,7) 121.2074 estimate D2E/DX2 ! ! A23 A(5,6,13) 116.4115 estimate D2E/DX2 ! ! A24 A(7,6,13) 122.3594 estimate D2E/DX2 ! ! A25 A(6,7,8) 119.4034 estimate D2E/DX2 ! ! A26 A(6,7,12) 121.0898 estimate D2E/DX2 ! ! A27 A(8,7,12) 119.5068 estimate D2E/DX2 ! ! A28 A(7,8,9) 123.9862 estimate D2E/DX2 ! ! A29 A(7,8,11) 118.1793 estimate D2E/DX2 ! ! A30 A(9,8,11) 117.8298 estimate D2E/DX2 ! ! A31 A(4,9,8) 119.4192 estimate D2E/DX2 ! ! A32 A(4,9,10) 119.474 estimate D2E/DX2 ! ! A33 A(8,9,10) 121.0825 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -59.3084 estimate D2E/DX2 ! ! D2 D(18,1,2,17) 120.435 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 60.635 estimate D2E/DX2 ! ! D4 D(19,1,2,17) -119.6215 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -179.3888 estimate D2E/DX2 ! ! D6 D(20,1,2,17) 0.3546 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.1878 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -2.6757 estimate D2E/DX2 ! ! D9 D(17,2,3,4) 3.0518 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 177.5639 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -175.6262 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 2.0414 estimate D2E/DX2 ! ! D13 D(16,3,4,5) 9.8764 estimate D2E/DX2 ! ! D14 D(16,3,4,9) -172.456 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -176.1528 estimate D2E/DX2 ! ! D16 D(3,4,5,14) 60.269 estimate D2E/DX2 ! ! D17 D(3,4,5,15) -52.4364 estimate D2E/DX2 ! ! D18 D(9,4,5,6) 6.0455 estimate D2E/DX2 ! ! D19 D(9,4,5,14) -117.5326 estimate D2E/DX2 ! ! D20 D(9,4,5,15) 129.762 estimate D2E/DX2 ! ! D21 D(3,4,9,8) 177.9744 estimate D2E/DX2 ! ! D22 D(3,4,9,10) -0.2525 estimate D2E/DX2 ! ! D23 D(5,4,9,8) -4.415 estimate D2E/DX2 ! ! D24 D(5,4,9,10) 177.3581 estimate D2E/DX2 ! ! D25 D(4,5,6,7) -4.4681 estimate D2E/DX2 ! ! D26 D(4,5,6,13) 177.187 estimate D2E/DX2 ! ! D27 D(14,5,6,7) 118.8989 estimate D2E/DX2 ! ! D28 D(14,5,6,13) -59.4459 estimate D2E/DX2 ! ! D29 D(15,5,6,7) -129.0214 estimate D2E/DX2 ! ! D30 D(15,5,6,13) 52.6338 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 1.1923 estimate D2E/DX2 ! ! D32 D(5,6,7,12) -178.7565 estimate D2E/DX2 ! ! D33 D(13,6,7,8) 179.4373 estimate D2E/DX2 ! ! D34 D(13,6,7,12) -0.5115 estimate D2E/DX2 ! ! D35 D(6,7,8,9) 0.7371 estimate D2E/DX2 ! ! D36 D(6,7,8,11) 179.932 estimate D2E/DX2 ! ! D37 D(12,7,8,9) -179.3133 estimate D2E/DX2 ! ! D38 D(12,7,8,11) -0.1184 estimate D2E/DX2 ! ! D39 D(7,8,9,4) 0.9914 estimate D2E/DX2 ! ! D40 D(7,8,9,10) 179.1889 estimate D2E/DX2 ! ! D41 D(11,8,9,4) -178.2062 estimate D2E/DX2 ! ! D42 D(11,8,9,10) -0.0086 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 1.504407 3 7 0 1.341725 0.000000 2.066836 4 6 0 1.708800 -0.051432 3.356007 5 6 0 3.190428 0.067351 3.639186 6 6 0 3.613242 -0.077264 5.058081 7 6 0 2.704637 -0.214131 6.048980 8 6 0 1.307152 -0.245957 5.724044 9 6 0 0.811545 -0.158941 4.438318 10 1 0 -0.250694 -0.200879 4.246007 11 1 0 0.593589 -0.357902 6.536528 12 1 0 3.014279 -0.299398 7.084926 13 1 0 4.680530 -0.038473 5.250038 14 1 0 3.542709 1.034665 3.258436 15 35 0 4.198501 -1.262003 2.548374 16 1 0 2.100534 -0.042947 1.388476 17 8 0 -0.966271 0.004327 2.221206 18 1 0 0.522873 0.880915 -0.391734 19 1 0 0.502832 -0.893660 -0.389519 20 1 0 -1.033206 0.011022 -0.347359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504407 0.000000 3 N 2.464150 1.454837 0.000000 4 C 3.766355 2.520132 1.341399 0.000000 5 C 4.840149 3.839356 2.427864 1.513116 0.000000 6 C 6.216564 5.068539 3.756768 2.554334 1.487598 7 C 6.629561 5.292831 4.214363 2.875807 2.474335 8 C 5.876549 4.424306 3.665632 2.409722 2.826928 9 C 4.514701 3.048229 2.435216 1.409972 2.519703 10 H 4.258142 2.760357 2.706462 2.157325 3.504497 11 H 6.573175 5.079634 4.545981 3.384277 3.913949 12 H 7.705303 6.349623 5.297953 3.958611 3.469676 13 H 7.033615 5.994881 4.613229 3.524018 2.196918 14 H 4.923284 4.086311 2.708279 2.133623 1.097620 15 Br 5.070924 4.506654 3.160016 2.883811 1.993305 16 H 2.518324 2.104169 1.018729 2.006167 2.503144 17 O 2.422282 1.203120 2.313156 2.906353 4.392355 18 H 1.096751 2.155170 2.736987 4.039958 4.901638 19 H 1.096901 2.153699 2.745186 4.024012 4.937325 20 H 1.090089 2.120536 3.386555 4.608407 5.808166 6 7 8 9 10 6 C 0.000000 7 C 1.351361 0.000000 8 C 2.406245 1.435117 0.000000 9 C 2.870590 2.486177 1.380685 0.000000 10 H 3.950284 3.461917 2.147908 1.080321 0.000000 11 H 3.373850 2.171381 1.087122 2.118862 2.446212 12 H 2.125135 1.084588 2.183836 3.446201 4.327726 13 H 1.085107 2.138532 3.412831 3.955054 5.035020 14 H 2.116621 3.170015 3.566081 3.205632 4.109961 15 Br 2.836330 3.947646 4.413290 4.032382 4.878861 16 H 3.969315 4.702610 4.412235 3.313077 3.703876 17 O 5.387621 5.308026 4.183416 2.846554 2.157309 18 H 6.337900 6.887817 6.267988 4.949144 4.824658 19 H 6.325939 6.838419 6.200169 4.893171 4.747194 20 H 7.128538 7.411836 6.511931 5.131734 4.664358 11 12 13 14 15 11 H 0.000000 12 H 2.482722 0.000000 13 H 4.296531 2.492245 0.000000 14 H 4.624115 4.086684 2.532339 0.000000 15 Br 5.451437 4.786365 3.004724 2.491773 0.000000 16 H 5.373315 5.774966 4.644143 2.595740 2.689410 17 O 4.602866 6.292281 6.407965 4.740078 5.327804 18 H 7.038500 7.968732 7.068308 4.739914 5.171709 19 H 6.947330 7.907455 7.070298 5.125121 4.735490 20 H 7.083111 8.468610 7.998755 5.915116 6.113642 16 17 18 19 20 16 H 0.000000 17 O 3.178201 0.000000 18 H 2.551800 3.132636 0.000000 19 H 2.537249 3.127383 1.774689 0.000000 20 H 3.582787 2.569445 1.783273 1.783154 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 3.576319 -1.353442 0.171963 2 6 0 2.778595 -0.087584 0.015513 3 7 0 1.364150 -0.275437 0.299429 4 6 0 0.366769 0.617039 0.209599 5 6 0 -0.996570 0.151632 0.672442 6 6 0 -2.124343 1.105126 0.493771 7 6 0 -1.916262 2.356232 0.027281 8 6 0 -0.586566 2.764335 -0.326157 9 6 0 0.521736 1.945982 -0.235280 10 1 0 1.500555 2.298253 -0.526676 11 1 0 -0.442064 3.774743 -0.700361 12 1 0 -2.737121 3.056428 -0.083397 13 1 0 -3.107690 0.749371 0.783467 14 1 0 -0.929597 -0.127737 1.731799 15 35 0 -1.474136 -1.557816 -0.234742 16 1 0 1.085563 -1.229643 0.522337 17 8 0 3.203077 0.992620 -0.301461 18 1 0 3.493071 -1.745274 1.192943 19 1 0 3.218441 -2.127201 -0.518265 20 1 0 4.621859 -1.134191 -0.044990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9914973 0.6142110 0.3936821 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 853.0805941422 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 3.576319 -1.353442 0.171963 2 C 2 1.9255 1.100 2.778595 -0.087584 0.015513 3 N 3 1.8300 1.100 1.364150 -0.275437 0.299429 4 C 4 1.9255 1.100 0.366769 0.617039 0.209599 5 C 5 1.9255 1.100 -0.996570 0.151632 0.672442 6 C 6 1.9255 1.100 -2.124343 1.105126 0.493771 7 C 7 1.9255 1.100 -1.916262 2.356232 0.027281 8 C 8 1.9255 1.100 -0.586566 2.764335 -0.326157 9 C 9 1.9255 1.100 0.521736 1.945982 -0.235280 10 H 10 1.4430 1.100 1.500555 2.298253 -0.526676 11 H 11 1.4430 1.100 -0.442064 3.774743 -0.700361 12 H 12 1.4430 1.100 -2.737121 3.056428 -0.083397 13 H 13 1.4430 1.100 -3.107690 0.749371 0.783467 14 H 14 1.4430 1.100 -0.929597 -0.127737 1.731799 15 Br 15 2.0945 1.100 -1.474136 -1.557816 -0.234742 16 H 16 1.4430 1.100 1.085563 -1.229643 0.522337 17 O 17 1.7500 1.100 3.203077 0.992620 -0.301461 18 H 18 1.4430 1.100 3.493071 -1.745274 1.192943 19 H 19 1.4430 1.100 3.218441 -2.127201 -0.518265 20 H 20 1.4430 1.100 4.621859 -1.134191 -0.044990 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.73D-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= 9313932. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1325 888. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 771. Iteration 1 A^-1*A deviation from orthogonality is 9.49D-15 for 1379 1364. Error on total polarization charges = 0.00719 SCF Done: E(RB3LYP) = -3011.76888573 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -- -482.94678 -61.90852 -56.42952 -56.42513 -56.42484 Alpha occ. eigenvalues -- -19.18465 -14.44251 -10.35254 -10.33468 -10.30747 Alpha occ. eigenvalues -- -10.27229 -10.26105 -10.24228 -10.24033 -10.21414 Alpha occ. eigenvalues -- -8.61922 -6.57426 -6.55976 -6.55908 -2.68956 Alpha occ. eigenvalues -- -2.68573 -2.68517 -2.67362 -2.67361 -1.10397 Alpha occ. eigenvalues -- -1.01229 -0.90885 -0.84408 -0.81384 -0.77720 Alpha occ. eigenvalues -- -0.75419 -0.68207 -0.67501 -0.61688 -0.59442 Alpha occ. eigenvalues -- -0.54767 -0.52837 -0.50846 -0.49774 -0.49044 Alpha occ. eigenvalues -- -0.47720 -0.46576 -0.45496 -0.42628 -0.41943 Alpha occ. eigenvalues -- -0.41235 -0.40200 -0.38335 -0.36852 -0.31863 Alpha occ. eigenvalues -- -0.31467 -0.30769 -0.28598 Alpha virt. eigenvalues -- -0.15664 -0.05725 -0.03901 -0.00763 0.05476 Alpha virt. eigenvalues -- 0.06640 0.08640 0.10953 0.11819 0.12836 Alpha virt. eigenvalues -- 0.13711 0.14167 0.15486 0.16711 0.17533 Alpha virt. eigenvalues -- 0.19621 0.21761 0.22993 0.25356 0.26824 Alpha virt. eigenvalues -- 0.29314 0.29671 0.32026 0.36414 0.39378 Alpha virt. eigenvalues -- 0.41604 0.42831 0.44114 0.44660 0.47413 Alpha virt. eigenvalues -- 0.47561 0.48066 0.48622 0.49773 0.50340 Alpha virt. eigenvalues -- 0.52578 0.52874 0.54155 0.55123 0.55417 Alpha virt. eigenvalues -- 0.57660 0.58245 0.59119 0.60490 0.61226 Alpha virt. eigenvalues -- 0.63853 0.65352 0.68385 0.70412 0.71494 Alpha virt. eigenvalues -- 0.76969 0.78061 0.79011 0.80477 0.81248 Alpha virt. eigenvalues -- 0.81924 0.83625 0.85132 0.85797 0.87291 Alpha virt. eigenvalues -- 0.88634 0.90732 0.91187 0.91585 0.93464 Alpha virt. eigenvalues -- 0.94795 0.96296 0.98255 1.00451 1.03683 Alpha virt. eigenvalues -- 1.06420 1.11590 1.17784 1.21433 1.21697 Alpha virt. eigenvalues -- 1.24622 1.25948 1.29908 1.33934 1.34361 Alpha virt. eigenvalues -- 1.39328 1.41232 1.43538 1.44096 1.44276 Alpha virt. eigenvalues -- 1.49421 1.54074 1.56746 1.60878 1.64181 Alpha virt. eigenvalues -- 1.69004 1.72895 1.74094 1.74760 1.78410 Alpha virt. eigenvalues -- 1.80952 1.83055 1.86911 1.88011 1.89832 Alpha virt. eigenvalues -- 1.90952 1.93383 1.95773 2.00160 2.02293 Alpha virt. eigenvalues -- 2.06045 2.07583 2.09526 2.13608 2.15376 Alpha virt. eigenvalues -- 2.17317 2.19455 2.25409 2.27302 2.31682 Alpha virt. eigenvalues -- 2.32455 2.34701 2.40763 2.45704 2.48379 Alpha virt. eigenvalues -- 2.53924 2.54176 2.60339 2.62238 2.62545 Alpha virt. eigenvalues -- 2.68296 2.69393 2.76079 2.87399 2.92476 Alpha virt. eigenvalues -- 2.95244 3.19771 3.26943 3.95733 4.02252 Alpha virt. eigenvalues -- 4.05163 4.09293 4.11393 4.17966 4.29030 Alpha virt. eigenvalues -- 4.33205 4.44935 4.65032 8.60739 73.41117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270671 0.372547 -0.108068 0.004494 -0.000290 0.000001 2 C 0.372547 4.316935 0.178157 -0.023130 0.002731 -0.000026 3 N -0.108068 0.178157 7.185021 0.327815 -0.060533 0.004742 4 C 0.004494 -0.023130 0.327815 4.597608 0.312384 -0.018315 5 C -0.000290 0.002731 -0.060533 0.312384 5.268223 0.326747 6 C 0.000001 -0.000026 0.004742 -0.018315 0.326747 4.933993 7 C 0.000000 -0.000004 0.000207 -0.024028 -0.029941 0.598459 8 C 0.000006 0.000417 0.004536 0.007888 -0.041526 -0.011831 9 C 0.000386 -0.002185 -0.056742 0.509111 -0.038911 -0.035849 10 H 0.000400 0.000759 -0.010465 -0.034380 0.004526 -0.000331 11 H -0.000000 -0.000002 -0.000101 0.004104 0.000266 0.004846 12 H 0.000000 0.000000 0.000002 -0.000123 0.005159 -0.038727 13 H -0.000000 0.000000 -0.000069 0.003070 -0.041953 0.366085 14 H 0.000006 -0.000141 -0.006323 -0.025477 0.350263 -0.029064 15 Br -0.000113 0.000369 -0.016526 -0.044436 0.250727 -0.043026 16 H 0.002736 -0.011542 0.290216 -0.034782 -0.007064 0.000536 17 O -0.064117 0.605305 -0.087121 -0.006302 0.000030 0.000001 18 H 0.357267 -0.021601 0.001454 -0.000014 0.000011 -0.000000 19 H 0.357024 -0.021610 0.001344 -0.000035 0.000001 -0.000000 20 H 0.362545 -0.022758 0.004529 -0.000100 0.000002 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000006 0.000386 0.000400 -0.000000 0.000000 2 C -0.000004 0.000417 -0.002185 0.000759 -0.000002 0.000000 3 N 0.000207 0.004536 -0.056742 -0.010465 -0.000101 0.000002 4 C -0.024028 0.007888 0.509111 -0.034380 0.004104 -0.000123 5 C -0.029941 -0.041526 -0.038911 0.004526 0.000266 0.005159 6 C 0.598459 -0.011831 -0.035849 -0.000331 0.004846 -0.038727 7 C 4.817001 0.452470 -0.040109 0.003940 -0.035894 0.372122 8 C 0.452470 4.887366 0.494800 -0.033275 0.363790 -0.037226 9 C -0.040109 0.494800 4.970891 0.353935 -0.035498 0.004361 10 H 0.003940 -0.033275 0.353935 0.464285 -0.004869 -0.000066 11 H -0.035894 0.363790 -0.035498 -0.004869 0.480221 -0.004346 12 H 0.372122 -0.037226 0.004361 -0.000066 -0.004346 0.494340 13 H -0.025485 0.004026 0.000292 0.000007 -0.000121 -0.004641 14 H 0.000483 -0.000057 0.002281 -0.000093 0.000008 -0.000121 15 Br 0.003019 -0.001052 0.005401 -0.000062 -0.000002 -0.000137 16 H -0.000061 0.000001 0.003925 -0.000196 0.000003 -0.000000 17 O -0.000006 0.001074 -0.006973 0.022362 0.000002 0.000000 18 H 0.000000 -0.000000 -0.000018 -0.000009 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000016 -0.000015 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000006 -0.000113 0.002736 -0.064117 0.357267 2 C 0.000000 -0.000141 0.000369 -0.011542 0.605305 -0.021601 3 N -0.000069 -0.006323 -0.016526 0.290216 -0.087121 0.001454 4 C 0.003070 -0.025477 -0.044436 -0.034782 -0.006302 -0.000014 5 C -0.041953 0.350263 0.250727 -0.007064 0.000030 0.000011 6 C 0.366085 -0.029064 -0.043026 0.000536 0.000001 -0.000000 7 C -0.025485 0.000483 0.003019 -0.000061 -0.000006 0.000000 8 C 0.004026 -0.000057 -0.001052 0.000001 0.001074 -0.000000 9 C 0.000292 0.002281 0.005401 0.003925 -0.006973 -0.000018 10 H 0.000007 -0.000093 -0.000062 -0.000196 0.022362 -0.000009 11 H -0.000121 0.000008 -0.000002 0.000003 0.000002 0.000000 12 H -0.004641 -0.000121 -0.000137 -0.000000 0.000000 -0.000000 13 H 0.471743 -0.001566 -0.000439 -0.000005 -0.000000 0.000000 14 H -0.001566 0.437087 -0.032289 0.000559 0.000004 -0.000001 15 Br -0.000439 -0.032289 34.875769 0.021466 -0.000009 0.000000 16 H -0.000005 0.000559 0.021466 0.328470 0.002485 0.000496 17 O -0.000000 0.000004 -0.000009 0.002485 7.965091 0.000984 18 H 0.000000 -0.000001 0.000000 0.000496 0.000984 0.480040 19 H 0.000000 0.000001 0.000052 0.000692 0.000937 -0.022194 20 H 0.000000 -0.000000 -0.000000 -0.000137 0.001894 -0.018242 19 20 1 C 0.357024 0.362545 2 C -0.021610 -0.022758 3 N 0.001344 0.004529 4 C -0.000035 -0.000100 5 C 0.000001 0.000002 6 C -0.000000 -0.000000 7 C 0.000000 -0.000000 8 C -0.000000 -0.000000 9 C -0.000016 -0.000001 10 H -0.000015 0.000002 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H 0.000001 -0.000000 15 Br 0.000052 -0.000000 16 H 0.000692 -0.000137 17 O 0.000937 0.001894 18 H -0.022194 -0.018242 19 H 0.479740 -0.018115 20 H -0.018115 0.477401 Mulliken charges: 1 1 C -0.555494 2 C 0.625779 3 N -0.652075 4 C 0.444649 5 C -0.300851 6 C -0.058240 7 C -0.092173 8 C -0.091405 9 C -0.129081 10 H 0.233545 11 H 0.227593 12 H 0.209402 13 H 0.229057 14 H 0.304443 15 Br -0.018714 16 H 0.402201 17 O -0.435642 18 H 0.221829 19 H 0.222195 20 H 0.212981 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101511 2 C 0.625779 3 N -0.249874 4 C 0.444649 5 C 0.003592 6 C 0.170817 7 C 0.117229 8 C 0.136188 9 C 0.104464 15 Br -0.018714 17 O -0.435642 Electronic spatial extent (au): = 2599.8466 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6955 Y= 1.6912 Z= 2.4438 Tot= 3.0522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9849 YY= -52.6837 ZZ= -70.9407 XY= -16.9614 XZ= 0.1364 YZ= -2.5195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2182 YY= 7.5194 ZZ= -10.7376 XY= -16.9614 XZ= 0.1364 YZ= -2.5195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9082 YYY= -1.2399 ZZZ= -1.0245 XYY= -23.3909 XXY= -35.4238 XXZ= 11.0033 XZZ= -9.8137 YZZ= -18.8824 YYZ= -14.5641 XYZ= -1.9876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1674.6005 YYYY= -893.4137 ZZZZ= -126.4470 XXXY= -96.3445 XXXZ= 17.4733 YYYX= 13.0007 YYYZ= -22.4489 ZZZX= 6.2142 ZZZY= 4.9918 XXYY= -433.0301 XXZZ= -323.0025 YYZZ= -205.7237 XXYZ= 7.3451 YYXZ= 15.7680 ZZXY= 23.6580 N-N= 8.530805941422D+02 E-N=-8.843226354912D+03 KE= 2.991713962736D+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 -0.001067690 0.000087573 -0.000546306 2 6 0.014106703 0.000035217 -0.000149111 3 7 -0.005173108 -0.001496349 -0.002164740 4 6 -0.000854895 0.000169247 -0.000438051 5 6 -0.000578373 0.000859887 0.000935669 6 6 -0.000043465 -0.000627925 -0.000201380 7 6 -0.000179928 0.000208293 -0.000585226 8 6 -0.000404610 -0.000036664 -0.000090677 9 6 0.001078040 0.000233363 0.000053790 10 1 0.001165651 -0.000052386 0.000607696 11 1 0.000589890 0.000043742 -0.000477654 12 1 -0.000309816 0.000187424 -0.000500302 13 1 -0.000634018 0.000193373 -0.000161358 14 1 -0.000143861 -0.000448001 0.000080753 15 35 0.000379728 -0.000543973 -0.000029773 16 1 -0.000873535 0.001031413 -0.000316474 17 8 -0.007341421 0.000171220 0.002101588 18 1 0.000220396 -0.000665190 0.000933654 19 1 0.000148507 0.000665596 0.000828533 20 1 -0.000084195 -0.000015859 0.000119370 ------------------------------------------------------------------- Cartesian Forces: Max 0.014106703 RMS 0.002258072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007143976 RMS 0.001254752 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 --- 0.00708 0.00803 0.00865 0.00966 0.01477 Eigenvalues --- 0.01672 0.01734 0.01821 0.01950 0.02080 Eigenvalues --- 0.02164 0.02312 0.02467 0.04925 0.06824 Eigenvalues --- 0.07274 0.07482 0.11213 0.14358 0.15970 Eigenvalues --- 0.15991 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17620 0.22000 0.22012 Eigenvalues --- 0.22247 0.23810 0.24975 0.25000 0.25000 Eigenvalues --- 0.30453 0.31919 0.32954 0.33947 0.34027 Eigenvalues --- 0.34044 0.34802 0.35147 0.35384 0.35446 Eigenvalues --- 0.35956 0.37618 0.39204 0.42637 0.44542 Eigenvalues --- 0.47628 0.53280 0.56893 1.03271 RFO step: Lambda=-4.77868219D-04 EMin= 7.07656775D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02698179 RMS(Int)= 0.00026456 Iteration 2 RMS(Cart)= 0.00046801 RMS(Int)= 0.00004677 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84292 -0.00132 0.00000 -0.00414 -0.00414 2.83878 R2 2.07256 -0.00075 0.00000 -0.00221 -0.00221 2.07035 R3 2.07284 -0.00077 0.00000 -0.00226 -0.00226 2.07058 R4 2.05997 0.00004 0.00000 0.00010 0.00010 2.06007 R5 2.74924 -0.00681 0.00000 -0.01809 -0.01809 2.73116 R6 2.27357 0.00714 0.00000 0.00691 0.00691 2.28048 R7 2.53488 -0.00075 0.00000 -0.00133 -0.00133 2.53355 R8 1.92512 -0.00048 0.00000 -0.00108 -0.00108 1.92404 R9 2.85938 -0.00044 0.00000 -0.00123 -0.00123 2.85814 R10 2.66446 -0.00105 0.00000 -0.00235 -0.00235 2.66211 R11 2.81115 -0.00104 0.00000 -0.00292 -0.00292 2.80823 R12 2.07420 -0.00047 0.00000 -0.00138 -0.00138 2.07282 R13 3.76680 0.00057 0.00000 0.00394 0.00394 3.77074 R14 2.55370 -0.00098 0.00000 -0.00181 -0.00181 2.55189 R15 2.05055 -0.00065 0.00000 -0.00183 -0.00183 2.04872 R16 2.71198 -0.00117 0.00000 -0.00305 -0.00305 2.70892 R17 2.04957 -0.00058 0.00000 -0.00163 -0.00163 2.04794 R18 2.60912 -0.00120 0.00000 -0.00256 -0.00256 2.60655 R19 2.05436 -0.00074 0.00000 -0.00212 -0.00212 2.05225 R20 2.04151 -0.00125 0.00000 -0.00347 -0.00347 2.03804 A1 1.93604 -0.00100 0.00000 -0.00717 -0.00719 1.92885 A2 1.93383 -0.00078 0.00000 -0.00579 -0.00582 1.92801 A3 1.89510 0.00033 0.00000 0.00388 0.00389 1.89899 A4 1.88494 0.00033 0.00000 -0.00144 -0.00149 1.88345 A5 1.90703 0.00062 0.00000 0.00562 0.00563 1.91266 A6 1.90665 0.00054 0.00000 0.00520 0.00520 1.91185 A7 1.96773 -0.00176 0.00000 -0.00704 -0.00709 1.96064 A8 2.20904 -0.00218 0.00000 -0.00872 -0.00876 2.20027 A9 2.10641 0.00394 0.00000 0.01569 0.01564 2.12205 A10 2.24454 0.00204 0.00000 0.00988 0.00967 2.25421 A11 2.01476 -0.00181 0.00000 -0.00863 -0.00884 2.00592 A12 2.02029 -0.00018 0.00000 0.00172 0.00152 2.02181 A13 2.03176 -0.00056 0.00000 -0.00248 -0.00249 2.02927 A14 2.17306 0.00118 0.00000 0.00439 0.00438 2.17744 A15 2.07767 -0.00062 0.00000 -0.00216 -0.00217 2.07550 A16 2.03665 0.00021 0.00000 0.00127 0.00126 2.03791 A17 1.89498 -0.00007 0.00000 -0.00016 -0.00016 1.89481 A18 1.91818 0.00022 0.00000 0.00081 0.00082 1.91900 A19 1.90214 -0.00004 0.00000 0.00033 0.00034 1.90248 A20 1.88956 -0.00046 0.00000 -0.00342 -0.00342 1.88614 A21 1.80862 0.00013 0.00000 0.00118 0.00118 1.80980 A22 2.11547 -0.00008 0.00000 -0.00005 -0.00006 2.11541 A23 2.03176 -0.00002 0.00000 -0.00047 -0.00047 2.03129 A24 2.13557 0.00011 0.00000 0.00035 0.00035 2.13592 A25 2.08398 0.00006 0.00000 0.00012 0.00011 2.08409 A26 2.11342 0.00012 0.00000 0.00092 0.00092 2.11434 A27 2.08579 -0.00019 0.00000 -0.00103 -0.00103 2.08476 A28 2.16397 -0.00009 0.00000 -0.00075 -0.00076 2.16321 A29 2.06262 -0.00008 0.00000 -0.00038 -0.00038 2.06224 A30 2.05652 0.00017 0.00000 0.00118 0.00118 2.05770 A31 2.08426 0.00052 0.00000 0.00238 0.00237 2.08663 A32 2.08521 0.00014 0.00000 0.00135 0.00135 2.08656 A33 2.11329 -0.00066 0.00000 -0.00361 -0.00361 2.10968 D1 -1.03513 0.00046 0.00000 0.01617 0.01610 -1.01903 D2 2.10199 0.00032 0.00000 -0.00160 -0.00157 2.10042 D3 1.05828 -0.00029 0.00000 0.00582 0.00579 1.06407 D4 -2.08779 -0.00044 0.00000 -0.01196 -0.01188 -2.09967 D5 -3.13092 0.00010 0.00000 0.01115 0.01109 -3.11983 D6 0.00619 -0.00005 0.00000 -0.00663 -0.00658 -0.00039 D7 -3.09251 -0.00047 0.00000 -0.03045 -0.03049 -3.12300 D8 -0.04670 0.00027 0.00000 0.00901 0.00888 -0.03782 D9 0.05326 -0.00032 0.00000 -0.01379 -0.01366 0.03961 D10 3.09907 0.00042 0.00000 0.02567 0.02571 3.12479 D11 -3.06526 0.00017 0.00000 0.01440 0.01446 -3.05080 D12 0.03563 0.00006 0.00000 0.00704 0.00709 0.04272 D13 0.17237 -0.00050 0.00000 -0.02470 -0.02474 0.14763 D14 -3.00993 -0.00062 0.00000 -0.03205 -0.03211 -3.04203 D15 -3.07445 -0.00011 0.00000 -0.01695 -0.01693 -3.09138 D16 1.05189 -0.00015 0.00000 -0.01819 -0.01818 1.03371 D17 -0.91519 -0.00039 0.00000 -0.01992 -0.01991 -0.93510 D18 0.10551 -0.00005 0.00000 -0.01018 -0.01018 0.09533 D19 -2.05133 -0.00009 0.00000 -0.01142 -0.01143 -2.06276 D20 2.26477 -0.00032 0.00000 -0.01315 -0.01316 2.25162 D21 3.10624 0.00018 0.00000 0.01575 0.01577 3.12201 D22 -0.00441 0.00016 0.00000 0.01125 0.01125 0.00684 D23 -0.07706 0.00006 0.00000 0.00822 0.00822 -0.06884 D24 3.09548 0.00004 0.00000 0.00371 0.00370 3.09918 D25 -0.07798 -0.00006 0.00000 0.00316 0.00317 -0.07482 D26 3.09250 0.00010 0.00000 0.00941 0.00941 3.10191 D27 2.07518 -0.00003 0.00000 0.00416 0.00416 2.07934 D28 -1.03753 0.00013 0.00000 0.01041 0.01041 -1.02712 D29 -2.25185 -0.00013 0.00000 0.00397 0.00398 -2.24787 D30 0.91863 0.00003 0.00000 0.01023 0.01023 0.92886 D31 0.02081 0.00010 0.00000 0.00543 0.00543 0.02624 D32 -3.11989 0.00013 0.00000 0.00475 0.00474 -3.11515 D33 3.13177 -0.00007 0.00000 -0.00122 -0.00121 3.13056 D34 -0.00893 -0.00005 0.00000 -0.00190 -0.00190 -0.01082 D35 0.01286 -0.00008 0.00000 -0.00800 -0.00801 0.00486 D36 3.14041 -0.00003 0.00000 -0.00389 -0.00389 3.13651 D37 -3.12961 -0.00011 0.00000 -0.00733 -0.00733 -3.13694 D38 -0.00207 -0.00006 0.00000 -0.00321 -0.00322 -0.00528 D39 0.01730 0.00003 0.00000 0.00088 0.00088 0.01818 D40 3.12744 0.00006 0.00000 0.00555 0.00555 3.13299 D41 -3.11028 -0.00002 0.00000 -0.00321 -0.00321 -3.11349 D42 -0.00015 0.00001 0.00000 0.00146 0.00146 0.00131 Item Value Threshold Converged? Maximum Force 0.007144 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.082577 0.001800 NO RMS Displacement 0.026894 0.001200 NO Predicted change in Energy=-2.409707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014515 0.019165 0.002982 2 6 0 -0.004251 -0.017295 1.504641 3 7 0 1.325597 -0.026376 2.070514 4 6 0 1.697627 -0.075607 3.357620 5 6 0 3.179612 0.052114 3.631408 6 6 0 3.611037 -0.067004 5.048459 7 6 0 2.709597 -0.193318 6.045977 8 6 0 1.312399 -0.245500 5.729690 9 6 0 0.810192 -0.179683 4.446723 10 1 0 -0.251546 -0.231550 4.264644 11 1 0 0.605523 -0.352160 6.547216 12 1 0 3.024227 -0.255700 7.081145 13 1 0 4.677889 -0.012661 5.233465 14 1 0 3.527058 1.012716 3.231797 15 35 0 4.188319 -1.297052 2.561905 16 1 0 2.081892 -0.042149 1.389037 17 8 0 -0.988363 -0.016041 2.203095 18 1 0 0.554098 0.903760 -0.352887 19 1 0 0.520583 -0.867228 -0.395484 20 1 0 -1.012800 0.046862 -0.360706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502218 0.000000 3 N 2.448612 1.445265 0.000000 4 C 3.754390 2.516609 1.340698 0.000000 5 C 4.815018 3.829483 2.424855 1.512465 0.000000 6 C 6.196711 5.062749 3.754070 2.553458 1.486052 7 C 6.620151 5.293363 4.212794 2.874927 2.472103 8 C 5.877902 4.431330 3.665754 2.409145 2.824507 9 C 4.518791 3.057047 2.436290 1.408729 2.516469 10 H 4.277314 2.779331 2.709923 2.155525 3.500613 11 H 6.581350 5.090336 4.545932 3.382705 3.910410 12 H 7.696383 6.350269 5.295692 3.956885 3.466926 13 H 7.007569 5.985532 4.608938 3.522034 2.194452 14 H 4.873433 4.063759 2.697169 2.132392 1.096889 15 Br 5.069630 4.509239 3.170372 2.885938 1.995389 16 H 2.489770 2.089492 1.018157 2.006016 2.498420 17 O 2.418161 1.206779 2.317778 2.924213 4.406443 18 H 1.095583 2.147209 2.707995 4.004333 4.846981 19 H 1.095706 2.146698 2.726945 4.012217 4.912381 20 H 1.090143 2.121510 3.374062 4.602973 5.789069 6 7 8 9 10 6 C 0.000000 7 C 1.350404 0.000000 8 C 2.404095 1.433500 0.000000 9 C 2.866969 2.483051 1.379329 0.000000 10 H 3.944741 3.455861 2.143006 1.078485 0.000000 11 H 3.370564 2.168779 1.086002 2.117477 2.441156 12 H 2.124092 1.083723 2.181030 3.442079 4.320179 13 H 1.084138 2.137050 3.409835 3.950435 5.028504 14 H 2.114972 3.168970 3.567533 3.206122 4.110088 15 Br 2.833588 3.942538 4.405852 4.026511 4.873091 16 H 3.966141 4.701485 4.413019 3.314450 3.708089 17 O 5.408620 5.336111 4.216993 2.880182 2.199848 18 H 6.281862 6.840703 6.236470 4.927036 4.822820 19 H 6.310925 6.836546 6.207356 4.899343 4.766243 20 H 7.117014 7.413468 6.525714 5.146455 4.695838 11 12 13 14 15 11 H 0.000000 12 H 2.478813 0.000000 13 H 4.292478 2.491503 0.000000 14 H 4.624960 4.084018 2.526359 0.000000 15 Br 5.441686 4.781532 3.004426 2.494204 0.000000 16 H 5.374252 5.773534 4.638933 2.568464 2.717984 17 O 4.639487 6.320893 6.425696 4.744007 5.344883 18 H 7.013658 7.919010 7.003771 4.658360 5.152392 19 H 6.962298 7.908362 7.049720 5.072499 4.731087 20 H 7.106164 8.471734 7.980115 5.869349 6.115505 16 17 18 19 20 16 H 0.000000 17 O 3.176451 0.000000 18 H 2.502638 3.123822 0.000000 19 H 2.510569 3.123148 1.771817 0.000000 20 H 3.556212 2.564689 1.785919 1.785507 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 3.566587 -1.352320 0.210136 2 6 0 2.778631 -0.089504 0.007451 3 7 0 1.371601 -0.269619 0.284246 4 6 0 0.370750 0.617914 0.194503 5 6 0 -0.984878 0.148848 0.673880 6 6 0 -2.115687 1.100413 0.518498 7 6 0 -1.917379 2.352833 0.054053 8 6 0 -0.597100 2.761783 -0.326139 9 6 0 0.512471 1.945498 -0.254888 10 1 0 1.482786 2.302437 -0.561832 11 1 0 -0.461608 3.771818 -0.701468 12 1 0 -2.738918 3.053851 -0.035962 13 1 0 -3.091396 0.743987 0.828834 14 1 0 -0.901988 -0.138120 1.729315 15 35 0 -1.478872 -1.554096 -0.241286 16 1 0 1.102481 -1.217601 0.540267 17 8 0 3.225624 0.981390 -0.323760 18 1 0 3.453987 -1.714334 1.238031 19 1 0 3.210648 -2.138529 -0.464961 20 1 0 4.617948 -1.146726 0.008186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9929964 0.6121641 0.3937278 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 853.0275100498 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 3.566587 -1.352320 0.210136 2 C 2 1.9255 1.100 2.778631 -0.089504 0.007451 3 N 3 1.8300 1.100 1.371601 -0.269619 0.284246 4 C 4 1.9255 1.100 0.370750 0.617914 0.194503 5 C 5 1.9255 1.100 -0.984878 0.148848 0.673880 6 C 6 1.9255 1.100 -2.115687 1.100413 0.518498 7 C 7 1.9255 1.100 -1.917379 2.352833 0.054053 8 C 8 1.9255 1.100 -0.597100 2.761783 -0.326139 9 C 9 1.9255 1.100 0.512471 1.945498 -0.254888 10 H 10 1.4430 1.100 1.482786 2.302437 -0.561832 11 H 11 1.4430 1.100 -0.461608 3.771818 -0.701468 12 H 12 1.4430 1.100 -2.738918 3.053851 -0.035962 13 H 13 1.4430 1.100 -3.091396 0.743987 0.828834 14 H 14 1.4430 1.100 -0.901988 -0.138120 1.729315 15 Br 15 2.0945 1.100 -1.478872 -1.554096 -0.241286 16 H 16 1.4430 1.100 1.102481 -1.217601 0.540267 17 O 17 1.7500 1.100 3.225624 0.981390 -0.323760 18 H 18 1.4430 1.100 3.453987 -1.714334 1.238031 19 H 19 1.4430 1.100 3.210648 -2.138529 -0.464961 20 H 20 1.4430 1.100 4.617948 -1.146726 0.008186 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000066 -0.000343 0.000357 Ang= 0.06 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= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 520. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 835 373. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 520. Iteration 1 A^-1*A deviation from orthogonality is 6.62D-14 for 776 656. Error on total polarization charges = 0.00720 SCF Done: E(RB3LYP) = -3011.76912920 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.001012233 -0.000605760 -0.000765785 2 6 0.005936798 0.002125858 0.000380280 3 7 -0.003259950 -0.001229726 -0.000917653 4 6 0.000301038 0.000547171 0.000988499 5 6 -0.000352802 0.000475984 0.000267954 6 6 0.000256025 -0.000019312 -0.000484579 7 6 -0.000253173 -0.000167730 0.000219008 8 6 0.000073589 0.000097408 0.000488338 9 6 0.000428661 -0.000156603 -0.001621109 10 1 -0.000573370 -0.000117067 -0.000254275 11 1 -0.000013577 0.000027069 -0.000000836 12 1 -0.000002009 0.000015341 0.000044884 13 1 0.000040455 0.000029102 -0.000022562 14 1 0.000213803 -0.000129206 -0.000128393 15 35 -0.000181386 -0.000161173 0.000037506 16 1 -0.000266819 0.000136192 -0.000025234 17 8 -0.001767751 -0.000877057 0.002030093 18 1 0.000123991 0.000046464 -0.000009022 19 1 0.000059790 -0.000003478 -0.000223391 20 1 0.000248919 -0.000033477 -0.000003722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936798 RMS 0.001072241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875314 RMS 0.000661548 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-04 DEPred=-2.41D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6975D-01 Trust test= 1.01D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.00771 0.00912 0.00964 0.01488 Eigenvalues --- 0.01624 0.01695 0.01818 0.01950 0.02081 Eigenvalues --- 0.02164 0.02311 0.02449 0.04912 0.06807 Eigenvalues --- 0.07264 0.07472 0.11225 0.14323 0.15531 Eigenvalues --- 0.15986 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16076 0.17649 0.21912 0.22238 Eigenvalues --- 0.22602 0.23405 0.23880 0.24989 0.28865 Eigenvalues --- 0.30745 0.30764 0.32930 0.33632 0.33958 Eigenvalues --- 0.34036 0.34653 0.34879 0.35229 0.35415 Eigenvalues --- 0.35553 0.38096 0.40921 0.42854 0.44534 Eigenvalues --- 0.48301 0.53970 0.56823 0.97915 RFO step: Lambda=-2.53670764D-04 EMin= 7.06831928D-03 Quartic linear search produced a step of 0.03268. Iteration 1 RMS(Cart)= 0.01771434 RMS(Int)= 0.00027117 Iteration 2 RMS(Cart)= 0.00032542 RMS(Int)= 0.00010593 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83878 0.00099 -0.00014 0.00115 0.00101 2.83979 R2 2.07035 0.00011 -0.00007 -0.00077 -0.00084 2.06951 R3 2.07058 0.00011 -0.00007 -0.00079 -0.00086 2.06972 R4 2.06007 -0.00024 0.00000 -0.00066 -0.00065 2.05942 R5 2.73116 -0.00388 -0.00059 -0.01963 -0.02022 2.71093 R6 2.28048 0.00261 0.00023 0.00605 0.00628 2.28676 R7 2.53355 -0.00047 -0.00004 -0.00151 -0.00156 2.53200 R8 1.92404 -0.00018 -0.00004 -0.00096 -0.00099 1.92304 R9 2.85814 -0.00040 -0.00004 -0.00198 -0.00202 2.85612 R10 2.66211 -0.00114 -0.00008 -0.00393 -0.00401 2.65810 R11 2.80823 -0.00015 -0.00010 -0.00184 -0.00194 2.80629 R12 2.07282 0.00000 -0.00005 -0.00069 -0.00073 2.07209 R13 3.77074 -0.00001 0.00013 0.00192 0.00205 3.77278 R14 2.55189 0.00054 -0.00006 0.00017 0.00012 2.55201 R15 2.04872 0.00003 -0.00006 -0.00081 -0.00087 2.04785 R16 2.70892 0.00010 -0.00010 -0.00125 -0.00135 2.70757 R17 2.04794 0.00004 -0.00005 -0.00069 -0.00075 2.04719 R18 2.60655 0.00043 -0.00008 -0.00043 -0.00052 2.60604 R19 2.05225 0.00001 -0.00007 -0.00103 -0.00110 2.05115 R20 2.03804 0.00062 -0.00011 0.00004 -0.00008 2.03796 A1 1.92885 -0.00013 -0.00024 -0.00464 -0.00488 1.92397 A2 1.92801 0.00028 -0.00019 -0.00111 -0.00131 1.92670 A3 1.89899 0.00012 0.00013 0.00293 0.00305 1.90204 A4 1.88345 -0.00014 -0.00005 -0.00203 -0.00209 1.88135 A5 1.91266 -0.00000 0.00018 0.00277 0.00296 1.91562 A6 1.91185 -0.00013 0.00017 0.00212 0.00229 1.91413 A7 1.96064 0.00148 -0.00023 0.00298 0.00218 1.96283 A8 2.20027 0.00000 -0.00029 -0.00394 -0.00478 2.19549 A9 2.12205 -0.00147 0.00051 0.00218 0.00212 2.12417 A10 2.25421 -0.00180 0.00032 -0.00358 -0.00339 2.25082 A11 2.00592 0.00071 -0.00029 -0.00140 -0.00182 2.00410 A12 2.02181 0.00110 0.00005 0.00629 0.00621 2.02802 A13 2.02927 0.00116 -0.00008 0.00362 0.00355 2.03282 A14 2.17744 -0.00181 0.00014 -0.00519 -0.00504 2.17240 A15 2.07550 0.00065 -0.00007 0.00169 0.00160 2.07710 A16 2.03791 -0.00019 0.00004 -0.00048 -0.00046 2.03745 A17 1.89481 0.00023 -0.00001 0.00304 0.00304 1.89785 A18 1.91900 -0.00023 0.00003 -0.00264 -0.00261 1.91639 A19 1.90248 0.00007 0.00001 0.00225 0.00226 1.90474 A20 1.88614 0.00011 -0.00011 -0.00299 -0.00311 1.88303 A21 1.80980 0.00002 0.00004 0.00103 0.00107 1.81088 A22 2.11541 -0.00011 -0.00000 -0.00002 -0.00003 2.11538 A23 2.03129 0.00003 -0.00002 -0.00038 -0.00039 2.03090 A24 2.13592 0.00008 0.00001 0.00037 0.00039 2.13631 A25 2.08409 -0.00003 0.00000 0.00035 0.00034 2.08444 A26 2.11434 0.00004 0.00003 0.00047 0.00050 2.11484 A27 2.08476 -0.00001 -0.00003 -0.00081 -0.00084 2.08391 A28 2.16321 -0.00020 -0.00002 -0.00117 -0.00120 2.16201 A29 2.06224 0.00012 -0.00001 0.00032 0.00031 2.06255 A30 2.05770 0.00008 0.00004 0.00086 0.00090 2.05860 A31 2.08663 -0.00012 0.00008 0.00060 0.00066 2.08729 A32 2.08656 -0.00009 0.00004 -0.00001 0.00004 2.08661 A33 2.10968 0.00021 -0.00012 -0.00050 -0.00061 2.10907 D1 -1.01903 -0.00026 0.00053 -0.02727 -0.02670 -1.04573 D2 2.10042 0.00031 -0.00005 0.03540 0.03528 2.13570 D3 1.06407 -0.00034 0.00019 -0.03347 -0.03321 1.03086 D4 -2.09967 0.00023 -0.00039 0.02921 0.02877 -2.07090 D5 -3.11983 -0.00025 0.00036 -0.02969 -0.02927 3.13409 D6 -0.00039 0.00031 -0.00021 0.03298 0.03271 0.03233 D7 -3.12300 0.00007 -0.00100 0.00089 0.00000 -3.12300 D8 -0.03782 0.00024 0.00029 0.03067 0.03101 -0.00681 D9 0.03961 -0.00049 -0.00045 -0.05850 -0.05899 -0.01938 D10 3.12479 -0.00031 0.00084 -0.02871 -0.02798 3.09680 D11 -3.05080 -0.00002 0.00047 0.00709 0.00759 -3.04321 D12 0.04272 0.00009 0.00023 0.01004 0.01030 0.05302 D13 0.14763 -0.00018 -0.00081 -0.02271 -0.02355 0.12408 D14 -3.04203 -0.00008 -0.00105 -0.01976 -0.02084 -3.06287 D15 -3.09138 0.00005 -0.00055 -0.01098 -0.01153 -3.10291 D16 1.03371 -0.00009 -0.00059 -0.01617 -0.01676 1.01696 D17 -0.93510 -0.00013 -0.00065 -0.01765 -0.01830 -0.95339 D18 0.09533 0.00003 -0.00033 -0.01355 -0.01389 0.08145 D19 -2.06276 -0.00012 -0.00037 -0.01874 -0.01912 -2.08187 D20 2.25162 -0.00016 -0.00043 -0.02022 -0.02065 2.23096 D21 3.12201 -0.00003 0.00052 0.00928 0.00981 3.13181 D22 0.00684 -0.00005 0.00037 0.00523 0.00560 0.01245 D23 -0.06884 0.00009 0.00027 0.01235 0.01263 -0.05621 D24 3.09918 0.00007 0.00012 0.00830 0.00842 3.10761 D25 -0.07482 -0.00009 0.00010 0.00593 0.00603 -0.06878 D26 3.10191 -0.00011 0.00031 0.00677 0.00707 3.10898 D27 2.07934 0.00014 0.00014 0.01153 0.01167 2.09101 D28 -1.02712 0.00012 0.00034 0.01237 0.01271 -1.01441 D29 -2.24787 0.00026 0.00013 0.01233 0.01246 -2.23540 D30 0.92886 0.00024 0.00033 0.01317 0.01350 0.94236 D31 0.02624 0.00010 0.00018 0.00296 0.00314 0.02938 D32 -3.11515 0.00004 0.00016 0.00145 0.00160 -3.11354 D33 3.13056 0.00012 -0.00004 0.00206 0.00201 3.13258 D34 -0.01082 0.00006 -0.00006 0.00055 0.00048 -0.01034 D35 0.00486 0.00002 -0.00026 -0.00471 -0.00498 -0.00012 D36 3.13651 -0.00006 -0.00013 -0.00389 -0.00402 3.13249 D37 -3.13694 0.00008 -0.00024 -0.00323 -0.00347 -3.14041 D38 -0.00528 0.00000 -0.00011 -0.00241 -0.00251 -0.00779 D39 0.01818 -0.00013 0.00003 -0.00340 -0.00336 0.01482 D40 3.13299 -0.00012 0.00018 0.00072 0.00091 3.13389 D41 -3.11349 -0.00005 -0.00010 -0.00421 -0.00431 -3.11781 D42 0.00131 -0.00004 0.00005 -0.00009 -0.00005 0.00126 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.072895 0.001800 NO RMS Displacement 0.017674 0.001200 NO Predicted change in Energy=-1.287503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011927 0.029788 0.011002 2 6 0 0.004701 -0.005485 1.513323 3 7 0 1.327751 -0.027216 2.067433 4 6 0 1.702064 -0.079276 3.352907 5 6 0 3.182976 0.043408 3.628884 6 6 0 3.609451 -0.064392 5.047264 7 6 0 2.704696 -0.183530 6.042745 8 6 0 1.309408 -0.242918 5.722556 9 6 0 0.812586 -0.185442 4.437388 10 1 0 -0.248268 -0.241629 4.251719 11 1 0 0.600492 -0.347370 6.537827 12 1 0 3.015165 -0.236242 7.079292 13 1 0 4.675195 -0.006942 5.234993 14 1 0 3.540329 0.994903 3.217459 15 35 0 4.182254 -1.331719 2.581807 16 1 0 2.078724 -0.022305 1.380709 17 8 0 -0.979714 -0.054615 2.215364 18 1 0 0.534660 0.924096 -0.344374 19 1 0 0.535719 -0.845088 -0.388757 20 1 0 -1.016909 0.037267 -0.348301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502753 0.000000 3 N 2.442039 1.434563 0.000000 4 C 3.746570 2.504107 1.339874 0.000000 5 C 4.810905 3.818301 2.425897 1.511395 0.000000 6 C 6.189911 5.048409 3.753256 2.551313 1.485027 7 C 6.608967 5.276110 4.209931 2.872520 2.471230 8 C 5.863419 4.413193 3.661529 2.407529 2.824129 9 C 4.503362 3.038950 2.430456 1.406606 2.514916 10 H 4.257353 2.760176 2.702021 2.153606 3.498944 11 H 6.564153 5.071241 4.540465 3.380688 3.909460 12 H 7.684461 6.332152 5.292428 3.954090 3.465788 13 H 7.002679 5.971963 4.608604 3.519516 2.192907 14 H 4.864405 4.050373 2.694956 2.133407 1.096501 15 Br 5.084720 4.511375 3.180329 2.883496 1.996472 16 H 2.480013 2.078327 1.017631 2.008652 2.505590 17 O 2.418613 1.210102 2.312365 2.913167 4.397230 18 H 1.095139 2.143833 2.711236 4.004931 4.855509 19 H 1.095251 2.145885 2.707231 3.993354 4.892733 20 H 1.089797 2.123949 3.367100 4.594054 5.784209 6 7 8 9 10 6 C 0.000000 7 C 1.350466 0.000000 8 C 2.403766 1.432786 0.000000 9 C 2.865146 2.481382 1.379055 0.000000 10 H 3.942881 3.454149 2.142363 1.078444 0.000000 11 H 3.369821 2.167862 1.085421 2.117321 2.440873 12 H 2.124111 1.083328 2.179538 3.439999 4.318008 13 H 1.083675 2.136940 3.409094 3.948137 5.026171 14 H 2.115436 3.173205 3.575573 3.212791 4.117303 15 Br 2.830671 3.934413 4.393522 4.013950 4.858645 16 H 3.973477 4.706635 4.414992 3.312552 3.702120 17 O 5.392605 5.314164 4.192366 2.857769 2.171803 18 H 6.284999 6.836021 6.226540 4.916662 4.805826 19 H 6.293461 6.819556 6.189455 4.878880 4.744768 20 H 7.108141 7.398957 6.507347 5.128301 4.672128 11 12 13 14 15 11 H 0.000000 12 H 2.477132 0.000000 13 H 4.291441 2.491930 0.000000 14 H 4.633485 4.087209 2.522312 0.000000 15 Br 5.426606 4.773839 3.006230 2.495854 0.000000 16 H 5.374635 5.778974 4.647301 2.558252 2.753550 17 O 4.611555 6.296812 6.410805 4.747260 5.330215 18 H 6.998975 7.912655 7.010007 4.661085 5.191934 19 H 6.944745 7.892409 7.033088 5.041631 4.728455 20 H 7.083974 8.455860 7.973405 5.865163 6.122986 16 17 18 19 20 16 H 0.000000 17 O 3.170448 0.000000 18 H 2.501144 3.131049 0.000000 19 H 2.487740 3.114937 1.769741 0.000000 20 H 3.546262 2.565581 1.787134 1.786293 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 3.568082 -1.353153 0.228296 2 6 0 2.773150 -0.094361 0.023865 3 7 0 1.376366 -0.278181 0.294375 4 6 0 0.376141 0.608353 0.200190 5 6 0 -0.980154 0.147579 0.682339 6 6 0 -2.103547 1.107389 0.533818 7 6 0 -1.898406 2.357598 0.066215 8 6 0 -0.579137 2.754320 -0.327509 9 6 0 0.523693 1.929017 -0.260912 10 1 0 1.494302 2.276651 -0.577315 11 1 0 -0.438948 3.760969 -0.708484 12 1 0 -2.713950 3.065728 -0.017696 13 1 0 -3.079096 0.759402 0.852503 14 1 0 -0.897763 -0.149221 1.734686 15 35 0 -1.490618 -1.542899 -0.249116 16 1 0 1.116272 -1.220579 0.576883 17 8 0 3.211688 0.964302 -0.365064 18 1 0 3.473608 -1.696833 1.263809 19 1 0 3.195429 -2.150033 -0.424152 20 1 0 4.614775 -1.152213 0.000884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9980515 0.6115675 0.3951995 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 853.7667556367 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 3.568082 -1.353153 0.228296 2 C 2 1.9255 1.100 2.773150 -0.094361 0.023865 3 N 3 1.8300 1.100 1.376366 -0.278181 0.294375 4 C 4 1.9255 1.100 0.376141 0.608353 0.200190 5 C 5 1.9255 1.100 -0.980154 0.147579 0.682339 6 C 6 1.9255 1.100 -2.103547 1.107389 0.533818 7 C 7 1.9255 1.100 -1.898406 2.357598 0.066215 8 C 8 1.9255 1.100 -0.579137 2.754320 -0.327509 9 C 9 1.9255 1.100 0.523693 1.929017 -0.260912 10 H 10 1.4430 1.100 1.494302 2.276651 -0.577315 11 H 11 1.4430 1.100 -0.438948 3.760969 -0.708484 12 H 12 1.4430 1.100 -2.713950 3.065728 -0.017696 13 H 13 1.4430 1.100 -3.079096 0.759402 0.852503 14 H 14 1.4430 1.100 -0.897763 -0.149221 1.734686 15 Br 15 2.0945 1.100 -1.490618 -1.542899 -0.249116 16 H 16 1.4430 1.100 1.116272 -1.220579 0.576883 17 O 17 1.7500 1.100 3.211688 0.964302 -0.365064 18 H 18 1.4430 1.100 3.473608 -1.696833 1.263809 19 H 19 1.4430 1.100 3.195429 -2.150033 -0.424152 20 H 20 1.4430 1.100 4.614775 -1.152213 0.000884 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.64D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000076 -0.000463 0.002216 Ang= 0.26 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= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1105 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 6.50D-14 for 1366 1350. Error on total polarization charges = 0.00720 SCF Done: E(RB3LYP) = -3011.76909867 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000479320 0.002207317 -0.000097119 2 6 -0.001132276 -0.006214606 -0.000057208 3 7 -0.000058444 0.001655833 -0.001024669 4 6 0.001024565 0.000148684 0.002054215 5 6 -0.000354707 0.000431773 -0.000343722 6 6 0.000116678 0.000239988 -0.000252267 7 6 -0.000144215 -0.000263613 0.000481558 8 6 0.000667664 0.000119492 0.000607872 9 6 -0.000609786 -0.000251454 -0.000637580 10 1 -0.000369551 -0.000085350 -0.000178056 11 1 -0.000282320 0.000002434 0.000286419 12 1 0.000200234 -0.000067093 0.000284414 13 1 0.000358045 -0.000029481 0.000089713 14 1 0.000311453 -0.000053480 -0.000193481 15 35 -0.000398819 -0.000072340 -0.000040735 16 1 0.000456145 -0.000051063 0.000258474 17 8 0.000616106 0.002228861 -0.000221549 18 1 -0.000038625 0.000363303 -0.000935583 19 1 -0.000039111 -0.000412773 -0.000066345 20 1 0.000156283 0.000103568 -0.000014350 ------------------------------------------------------------------- Cartesian Forces: Max 0.006214606 RMS 0.001036509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220919 RMS 0.000552127 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.05D-05 DEPred=-1.29D-04 R=-2.37D-01 Trust test=-2.37D-01 RLast= 1.26D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00614 0.00711 0.00951 0.01387 0.01487 Eigenvalues --- 0.01689 0.01816 0.01949 0.02081 0.02162 Eigenvalues --- 0.02292 0.02373 0.02478 0.04811 0.06797 Eigenvalues --- 0.07379 0.07499 0.11237 0.14298 0.15576 Eigenvalues --- 0.15986 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.16427 0.17773 0.20792 0.22053 Eigenvalues --- 0.22268 0.22843 0.23874 0.25830 0.27666 Eigenvalues --- 0.30702 0.31803 0.32936 0.33637 0.33966 Eigenvalues --- 0.34059 0.34648 0.34882 0.35231 0.35415 Eigenvalues --- 0.35577 0.38099 0.41054 0.42883 0.44536 Eigenvalues --- 0.48686 0.54226 0.58491 0.95688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.02426304D-04. DidBck=T Rises=T En-DIIS coefs: 0.47287 0.52713 Iteration 1 RMS(Cart)= 0.02143776 RMS(Int)= 0.00029089 Iteration 2 RMS(Cart)= 0.00048194 RMS(Int)= 0.00006484 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83979 0.00118 -0.00053 0.00278 0.00225 2.84204 R2 2.06951 0.00059 0.00044 -0.00006 0.00038 2.06990 R3 2.06972 0.00034 0.00045 -0.00041 0.00004 2.06977 R4 2.05942 -0.00015 0.00034 -0.00087 -0.00053 2.05889 R5 2.71093 0.00133 0.01066 -0.01917 -0.00851 2.70242 R6 2.28676 -0.00073 -0.00331 0.00612 0.00281 2.28957 R7 2.53200 0.00222 0.00082 0.00017 0.00099 2.53298 R8 1.92304 0.00016 0.00052 -0.00085 -0.00033 1.92272 R9 2.85612 -0.00032 0.00107 -0.00259 -0.00152 2.85460 R10 2.65810 0.00042 0.00211 -0.00370 -0.00159 2.65651 R11 2.80629 0.00039 0.00102 -0.00148 -0.00046 2.80583 R12 2.07209 0.00013 0.00039 -0.00057 -0.00018 2.07190 R13 3.77278 -0.00013 -0.00108 0.00165 0.00057 3.77335 R14 2.55201 0.00063 -0.00006 0.00067 0.00061 2.55262 R15 2.04785 0.00036 0.00046 -0.00042 0.00004 2.04789 R16 2.70757 0.00042 0.00071 -0.00085 -0.00014 2.70743 R17 2.04719 0.00033 0.00039 -0.00033 0.00007 2.04726 R18 2.60604 0.00133 0.00027 0.00076 0.00103 2.60707 R19 2.05115 0.00040 0.00058 -0.00059 -0.00001 2.05113 R20 2.03796 0.00040 0.00004 0.00048 0.00052 2.03848 A1 1.92397 0.00126 0.00257 -0.00103 0.00155 1.92551 A2 1.92670 -0.00027 0.00069 -0.00205 -0.00136 1.92534 A3 1.90204 -0.00016 -0.00161 0.00228 0.00067 1.90271 A4 1.88135 -0.00021 0.00110 -0.00201 -0.00090 1.88045 A5 1.91562 -0.00054 -0.00156 0.00150 -0.00007 1.91555 A6 1.91413 -0.00008 -0.00121 0.00130 0.00010 1.91423 A7 1.96283 0.00140 -0.00115 0.00542 0.00393 1.96676 A8 2.19549 -0.00051 0.00252 -0.00526 -0.00308 2.19241 A9 2.12417 -0.00083 -0.00112 0.00100 -0.00045 2.12372 A10 2.25082 0.00050 0.00179 -0.00272 -0.00089 2.24993 A11 2.00410 0.00023 0.00096 -0.00106 -0.00006 2.00404 A12 2.02802 -0.00073 -0.00327 0.00439 0.00116 2.02917 A13 2.03282 -0.00090 -0.00187 0.00215 0.00028 2.03309 A14 2.17240 0.00067 0.00266 -0.00402 -0.00136 2.17103 A15 2.07710 0.00023 -0.00084 0.00215 0.00130 2.07841 A16 2.03745 0.00022 0.00024 -0.00030 -0.00005 2.03740 A17 1.89785 0.00016 -0.00160 0.00466 0.00306 1.90091 A18 1.91639 -0.00066 0.00138 -0.00515 -0.00377 1.91261 A19 1.90474 -0.00002 -0.00119 0.00327 0.00208 1.90682 A20 1.88303 0.00024 0.00164 -0.00329 -0.00165 1.88138 A21 1.81088 0.00004 -0.00057 0.00092 0.00036 1.81123 A22 2.11538 0.00003 0.00002 0.00002 0.00004 2.11542 A23 2.03090 0.00002 0.00021 -0.00028 -0.00007 2.03083 A24 2.13631 -0.00005 -0.00020 0.00031 0.00011 2.13642 A25 2.08444 -0.00020 -0.00018 0.00005 -0.00013 2.08430 A26 2.11484 0.00000 -0.00026 0.00038 0.00012 2.11495 A27 2.08391 0.00020 0.00045 -0.00043 0.00001 2.08393 A28 2.16201 0.00006 0.00063 -0.00096 -0.00032 2.16168 A29 2.06255 0.00000 -0.00016 0.00027 0.00011 2.06266 A30 2.05860 -0.00006 -0.00047 0.00068 0.00020 2.05880 A31 2.08729 -0.00034 -0.00035 0.00003 -0.00031 2.08698 A32 2.08661 0.00006 -0.00002 0.00001 -0.00001 2.08659 A33 2.10907 0.00028 0.00032 0.00004 0.00036 2.10943 D1 -1.04573 0.00082 0.01407 0.02277 0.03679 -1.00894 D2 2.13570 -0.00096 -0.01860 -0.01053 -0.02907 2.10663 D3 1.03086 0.00117 0.01751 0.01834 0.03579 1.06665 D4 -2.07090 -0.00061 -0.01516 -0.01495 -0.03006 -2.10097 D5 3.13409 0.00081 0.01543 0.02012 0.03549 -3.11361 D6 0.03233 -0.00098 -0.01724 -0.01317 -0.03036 0.00196 D7 -3.12300 -0.00089 -0.00000 -0.04740 -0.04750 3.11269 D8 -0.00681 -0.00090 -0.01635 -0.01643 -0.03284 -0.03965 D9 -0.01938 0.00082 0.03110 -0.01583 0.01534 -0.00405 D10 3.09680 0.00081 0.01475 0.01515 0.02999 3.12679 D11 -3.04321 -0.00009 -0.00400 0.00478 0.00077 -3.04244 D12 0.05302 0.00004 -0.00543 0.01230 0.00685 0.05987 D13 0.12408 -0.00009 0.01241 -0.02648 -0.01405 0.11003 D14 -3.06287 0.00004 0.01099 -0.01896 -0.00797 -3.07084 D15 -3.10291 0.00020 0.00608 -0.00946 -0.00338 -3.10629 D16 1.01696 -0.00007 0.00883 -0.01754 -0.00871 1.00825 D17 -0.95339 0.00013 0.00964 -0.01844 -0.00879 -0.96219 D18 0.08145 0.00006 0.00732 -0.01637 -0.00905 0.07239 D19 -2.08187 -0.00021 0.01008 -0.02446 -0.01438 -2.09625 D20 2.23096 -0.00000 0.01089 -0.02536 -0.01447 2.21649 D21 3.13181 -0.00005 -0.00517 0.00724 0.00207 3.13389 D22 0.01245 -0.00005 -0.00295 0.00339 0.00043 0.01288 D23 -0.05621 0.00006 -0.00666 0.01493 0.00828 -0.04794 D24 3.10761 0.00006 -0.00444 0.01108 0.00664 3.11425 D25 -0.06878 -0.00011 -0.00318 0.00805 0.00486 -0.06392 D26 3.10898 -0.00023 -0.00373 0.00638 0.00265 3.11164 D27 2.09101 0.00025 -0.00615 0.01686 0.01070 2.10172 D28 -1.01441 0.00014 -0.00670 0.01519 0.00849 -1.00591 D29 -2.23540 0.00041 -0.00657 0.01787 0.01130 -2.22410 D30 0.94236 0.00030 -0.00712 0.01621 0.00909 0.95145 D31 0.02938 0.00006 -0.00165 0.00186 0.00021 0.02959 D32 -3.11354 -0.00003 -0.00084 -0.00019 -0.00104 -3.11458 D33 3.13258 0.00018 -0.00106 0.00361 0.00255 3.13513 D34 -0.01034 0.00009 -0.00025 0.00156 0.00131 -0.00903 D35 -0.00012 0.00005 0.00262 -0.00397 -0.00135 -0.00146 D36 3.13249 -0.00004 0.00212 -0.00424 -0.00212 3.13037 D37 -3.14041 0.00013 0.00183 -0.00196 -0.00012 -3.14053 D38 -0.00779 0.00004 0.00132 -0.00222 -0.00090 -0.00869 D39 0.01482 -0.00011 0.00177 -0.00493 -0.00316 0.01166 D40 3.13389 -0.00012 -0.00048 -0.00102 -0.00150 3.13239 D41 -3.11781 -0.00003 0.00227 -0.00466 -0.00238 -3.12019 D42 0.00126 -0.00003 0.00002 -0.00075 -0.00073 0.00054 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.080908 0.001800 NO RMS Displacement 0.021435 0.001200 NO Predicted change in Energy=-1.533039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010097 0.045919 0.012208 2 6 0 0.010155 -0.041217 1.513625 3 7 0 1.329443 -0.053726 2.065347 4 6 0 1.703684 -0.092658 3.351852 5 6 0 3.183177 0.037963 3.627380 6 6 0 3.608593 -0.050885 5.047136 7 6 0 2.703340 -0.166081 6.043064 8 6 0 1.309083 -0.240043 5.721760 9 6 0 0.813723 -0.199233 4.434805 10 1 0 -0.246432 -0.267286 4.247533 11 1 0 0.599932 -0.343014 6.537005 12 1 0 3.012875 -0.205931 7.080501 13 1 0 4.673822 0.014757 5.235231 14 1 0 3.542132 0.982051 3.200823 15 35 0 4.180394 -1.356165 2.603142 16 1 0 2.079863 -0.039435 1.378406 17 8 0 -0.974701 -0.071030 2.218687 18 1 0 0.544414 0.943717 -0.316787 19 1 0 0.519487 -0.822488 -0.419087 20 1 0 -1.019877 0.080082 -0.341392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503944 0.000000 3 N 2.442536 1.430061 0.000000 4 C 3.747087 2.499953 1.340398 0.000000 5 C 4.810195 3.813437 2.425837 1.510589 0.000000 6 C 6.189431 5.043268 3.753079 2.550376 1.484783 7 C 6.608307 5.271115 4.209804 2.871816 2.471317 8 C 5.862434 4.408531 3.661214 2.407052 2.824171 9 C 4.501698 3.033807 2.429295 1.405765 2.514460 10 H 4.254631 2.755212 2.700171 2.153065 3.498569 11 H 6.562938 5.066880 4.540000 3.380259 3.909503 12 H 7.683807 6.327209 5.292342 3.953434 3.465910 13 H 7.002233 5.966848 4.608440 3.518576 2.192657 14 H 4.849627 4.045810 2.694092 2.134877 1.096404 15 Br 5.105894 4.506332 3.180171 2.879429 1.996772 16 H 2.481474 2.074121 1.017458 2.009684 2.506227 17 O 2.419102 1.211587 2.309306 2.908312 4.391384 18 H 1.095342 2.146145 2.699208 3.984581 4.831140 19 H 1.095272 2.145968 2.723864 4.019322 4.920317 20 H 1.089517 2.125268 3.365947 4.592131 5.780881 6 7 8 9 10 6 C 0.000000 7 C 1.350787 0.000000 8 C 2.403881 1.432710 0.000000 9 C 2.865005 2.481581 1.379602 0.000000 10 H 3.943021 3.454755 2.143296 1.078717 0.000000 11 H 3.370028 2.167857 1.085414 2.117929 2.442079 12 H 2.124498 1.083364 2.179507 3.440352 4.318861 13 H 1.083697 2.137310 3.409266 3.948016 5.026330 14 H 2.116659 3.178068 3.582617 3.219062 4.124277 15 Br 2.829102 3.928238 4.383598 4.003493 4.846284 16 H 3.974510 4.707844 4.415775 3.312132 3.700736 17 O 5.385826 5.306871 4.185184 2.850628 2.164511 18 H 6.257004 6.807372 6.200811 4.894537 4.788004 19 H 6.325942 6.852699 6.218738 4.902580 4.761535 20 H 7.104655 7.394878 6.502949 5.123686 4.666595 11 12 13 14 15 11 H 0.000000 12 H 2.477191 0.000000 13 H 4.291758 2.492482 0.000000 14 H 4.641384 4.091860 2.520951 0.000000 15 Br 5.414929 4.767902 3.008453 2.496368 0.000000 16 H 5.375267 5.780322 4.648296 2.550072 2.765137 17 O 4.604489 6.289373 6.404117 4.740818 5.326761 18 H 6.973753 7.882567 6.981395 4.621835 5.199595 19 H 6.973061 7.927229 7.066172 5.049405 4.777125 20 H 7.079204 8.451591 7.970018 5.845747 6.146210 16 17 18 19 20 16 H 0.000000 17 O 3.168191 0.000000 18 H 2.489553 3.125068 0.000000 19 H 2.505779 3.123321 1.769340 0.000000 20 H 3.546883 2.564932 1.787031 1.786144 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 3.579453 -1.343618 0.258446 2 6 0 2.767999 -0.103935 0.000426 3 7 0 1.377722 -0.286340 0.281377 4 6 0 0.377813 0.602206 0.195727 5 6 0 -0.974543 0.144248 0.688970 6 6 0 -2.096152 1.107755 0.553962 7 6 0 -1.892513 2.357260 0.082904 8 6 0 -0.576982 2.748875 -0.327793 9 6 0 0.524055 1.919402 -0.273082 10 1 0 1.492074 2.262229 -0.603295 11 1 0 -0.438230 3.754085 -0.713053 12 1 0 -2.706716 3.067977 0.007854 13 1 0 -3.069231 0.762568 0.883148 14 1 0 -0.885245 -0.161929 1.737961 15 35 0 -1.496989 -1.536459 -0.254096 16 1 0 1.121507 -1.225229 0.578130 17 8 0 3.206611 0.960638 -0.376730 18 1 0 3.463487 -1.664420 1.299316 19 1 0 3.237170 -2.162527 -0.383311 20 1 0 4.628090 -1.130588 0.053442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0017384 0.6101200 0.3957953 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 854.0563468368 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 3.579453 -1.343618 0.258446 2 C 2 1.9255 1.100 2.767999 -0.103935 0.000426 3 N 3 1.8300 1.100 1.377722 -0.286340 0.281377 4 C 4 1.9255 1.100 0.377813 0.602206 0.195727 5 C 5 1.9255 1.100 -0.974543 0.144248 0.688970 6 C 6 1.9255 1.100 -2.096152 1.107755 0.553962 7 C 7 1.9255 1.100 -1.892513 2.357260 0.082904 8 C 8 1.9255 1.100 -0.576982 2.748875 -0.327793 9 C 9 1.9255 1.100 0.524055 1.919402 -0.273082 10 H 10 1.4430 1.100 1.492074 2.262229 -0.603295 11 H 11 1.4430 1.100 -0.438230 3.754085 -0.713053 12 H 12 1.4430 1.100 -2.706716 3.067977 0.007854 13 H 13 1.4430 1.100 -3.069231 0.762568 0.883148 14 H 14 1.4430 1.100 -0.885245 -0.161929 1.737961 15 Br 15 2.0945 1.100 -1.496989 -1.536459 -0.254096 16 H 16 1.4430 1.100 1.121507 -1.225229 0.578130 17 O 17 1.7500 1.100 3.206611 0.960638 -0.376730 18 H 18 1.4430 1.100 3.463487 -1.664420 1.299316 19 H 19 1.4430 1.100 3.237170 -2.162527 -0.383311 20 H 20 1.4430 1.100 4.628090 -1.130588 0.053442 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.64D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000016 -0.000325 0.000486 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= 9271692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 510 181. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-15 for 1013 880. Error on total polarization charges = 0.00724 SCF Done: E(RB3LYP) = -3011.76916920 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000178898 -0.000839571 0.000277088 2 6 -0.004444652 0.002533818 0.000145110 3 7 0.001575604 0.000182955 -0.000908650 4 6 0.000868847 -0.000629901 0.001845556 5 6 -0.000289227 0.000648078 -0.000539447 6 6 0.000018315 0.000182669 -0.000049856 7 6 -0.000069667 -0.000217774 0.000378054 8 6 0.000721269 0.000082504 0.000378476 9 6 -0.000882338 -0.000221711 0.000002810 10 1 -0.000106376 -0.000027803 -0.000053400 11 1 -0.000288378 0.000002172 0.000278885 12 1 0.000206471 -0.000070593 0.000253097 13 1 0.000333600 0.000042660 0.000105216 14 1 0.000329087 -0.000023309 -0.000166907 15 35 -0.000224033 -0.000174514 -0.000014668 16 1 0.000629936 -0.000459884 0.000299134 17 8 0.001653826 -0.000932551 -0.001396729 18 1 -0.000129784 0.000337842 -0.000299536 19 1 -0.000057936 -0.000358409 -0.000588005 20 1 -0.000023462 -0.000056679 0.000053772 ------------------------------------------------------------------- Cartesian Forces: Max 0.004444652 RMS 0.000866227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003279962 RMS 0.000612389 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= -7.05D-05 DEPred=-1.53D-04 R= 4.60D-01 Trust test= 4.60D-01 RLast= 1.13D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00593 0.00709 0.00965 0.01473 0.01574 Eigenvalues --- 0.01718 0.01816 0.01950 0.02081 0.02160 Eigenvalues --- 0.02314 0.02433 0.03800 0.04662 0.06793 Eigenvalues --- 0.07490 0.07514 0.11249 0.14293 0.15976 Eigenvalues --- 0.15987 0.15999 0.16000 0.16000 0.16041 Eigenvalues --- 0.16377 0.16446 0.17567 0.20512 0.22035 Eigenvalues --- 0.22287 0.22987 0.23874 0.25875 0.28235 Eigenvalues --- 0.30674 0.32917 0.33334 0.33941 0.34051 Eigenvalues --- 0.34472 0.34858 0.35219 0.35413 0.35518 Eigenvalues --- 0.36526 0.38837 0.40953 0.44032 0.44550 Eigenvalues --- 0.48532 0.53970 0.63004 0.97554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.18064353D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65005 0.27695 0.07301 Iteration 1 RMS(Cart)= 0.01090953 RMS(Int)= 0.00005869 Iteration 2 RMS(Cart)= 0.00009478 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84204 0.00052 -0.00086 0.00142 0.00056 2.84260 R2 2.06990 0.00031 -0.00007 0.00074 0.00066 2.07056 R3 2.06977 0.00049 0.00005 0.00080 0.00085 2.07062 R4 2.05889 -0.00000 0.00023 -0.00008 0.00015 2.05904 R5 2.70242 0.00328 0.00445 0.00471 0.00916 2.71159 R6 2.28957 -0.00214 -0.00144 -0.00124 -0.00268 2.28688 R7 2.53298 0.00252 -0.00023 0.00230 0.00206 2.53505 R8 1.92272 0.00026 0.00019 0.00033 0.00052 1.92323 R9 2.85460 -0.00002 0.00068 -0.00013 0.00055 2.85515 R10 2.65651 0.00088 0.00085 0.00102 0.00187 2.65838 R11 2.80583 0.00046 0.00030 0.00081 0.00111 2.80694 R12 2.07190 0.00015 0.00012 0.00030 0.00042 2.07232 R13 3.77335 0.00001 -0.00035 -0.00035 -0.00069 3.77266 R14 2.55262 0.00039 -0.00022 0.00054 0.00031 2.55293 R15 2.04789 0.00034 0.00005 0.00062 0.00067 2.04856 R16 2.70743 0.00033 0.00015 0.00065 0.00080 2.70823 R17 2.04726 0.00030 0.00003 0.00055 0.00058 2.04785 R18 2.60707 0.00112 -0.00032 0.00143 0.00111 2.60818 R19 2.05113 0.00040 0.00008 0.00072 0.00080 2.05194 R20 2.03848 0.00012 -0.00018 0.00050 0.00032 2.03880 A1 1.92551 0.00030 -0.00018 0.00265 0.00247 1.92798 A2 1.92534 0.00067 0.00057 0.00175 0.00232 1.92766 A3 1.90271 -0.00035 -0.00046 -0.00166 -0.00211 1.90060 A4 1.88045 -0.00015 0.00047 0.00050 0.00096 1.88142 A5 1.91555 -0.00018 -0.00019 -0.00167 -0.00187 1.91369 A6 1.91423 -0.00029 -0.00020 -0.00158 -0.00178 1.91245 A7 1.96676 0.00064 -0.00154 0.00222 0.00081 1.96757 A8 2.19241 -0.00047 0.00143 -0.00053 0.00102 2.19343 A9 2.12372 -0.00016 0.00000 -0.00167 -0.00155 2.12217 A10 2.24993 0.00108 0.00056 0.00160 0.00215 2.25208 A11 2.00404 0.00010 0.00015 0.00138 0.00153 2.00557 A12 2.02917 -0.00117 -0.00086 -0.00305 -0.00391 2.02527 A13 2.03309 -0.00131 -0.00036 -0.00233 -0.00269 2.03041 A14 2.17103 0.00131 0.00085 0.00205 0.00290 2.17393 A15 2.07841 0.00000 -0.00057 0.00038 -0.00018 2.07822 A16 2.03740 0.00022 0.00005 0.00023 0.00029 2.03769 A17 1.90091 0.00016 -0.00129 0.00170 0.00041 1.90131 A18 1.91261 -0.00044 0.00151 -0.00236 -0.00085 1.91177 A19 1.90682 -0.00006 -0.00089 0.00086 -0.00003 1.90679 A20 1.88138 0.00005 0.00081 -0.00030 0.00051 1.88188 A21 1.81123 0.00005 -0.00020 -0.00021 -0.00042 1.81082 A22 2.11542 0.00009 -0.00001 0.00016 0.00015 2.11556 A23 2.03083 0.00001 0.00005 0.00015 0.00020 2.03103 A24 2.13642 -0.00010 -0.00007 -0.00020 -0.00027 2.13615 A25 2.08430 -0.00016 0.00002 -0.00037 -0.00035 2.08396 A26 2.11495 -0.00003 -0.00008 -0.00022 -0.00030 2.11466 A27 2.08393 0.00019 0.00006 0.00059 0.00065 2.08457 A28 2.16168 0.00017 0.00020 0.00052 0.00072 2.16240 A29 2.06266 -0.00004 -0.00006 -0.00009 -0.00015 2.06251 A30 2.05880 -0.00013 -0.00014 -0.00044 -0.00058 2.05823 A31 2.08698 -0.00033 0.00006 -0.00076 -0.00070 2.08628 A32 2.08659 0.00013 0.00000 0.00004 0.00004 2.08663 A33 2.10943 0.00020 -0.00008 0.00072 0.00063 2.11006 D1 -1.00894 -0.00067 -0.01092 -0.00275 -0.01368 -1.02262 D2 2.10663 0.00016 0.00760 -0.00191 0.00568 2.11231 D3 1.06665 -0.00025 -0.01010 0.00063 -0.00946 1.05718 D4 -2.10097 0.00058 0.00842 0.00147 0.00990 -2.09107 D5 -3.11361 -0.00042 -0.01028 -0.00128 -0.01157 -3.12517 D6 0.00196 0.00041 0.00824 -0.00044 0.00779 0.00976 D7 3.11269 0.00055 0.01662 0.00414 0.02076 3.13345 D8 -0.03965 0.00026 0.00923 -0.00380 0.00543 -0.03423 D9 -0.00405 -0.00023 -0.00106 0.00332 0.00226 -0.00179 D10 3.12679 -0.00053 -0.00845 -0.00461 -0.01307 3.11372 D11 -3.04244 -0.00005 -0.00082 -0.00376 -0.00458 -3.04702 D12 0.05987 -0.00004 -0.00315 -0.00073 -0.00387 0.05600 D13 0.11003 0.00024 0.00664 0.00424 0.01087 0.12091 D14 -3.07084 0.00025 0.00431 0.00728 0.01158 -3.05926 D15 -3.10629 0.00011 0.00202 0.00067 0.00269 -3.10360 D16 1.00825 -0.00010 0.00427 -0.00209 0.00217 1.01042 D17 -0.96219 -0.00002 0.00441 -0.00152 0.00289 -0.95929 D18 0.07239 0.00007 0.00418 -0.00224 0.00195 0.07434 D19 -2.09625 -0.00014 0.00643 -0.00500 0.00143 -2.09482 D20 2.21649 -0.00005 0.00657 -0.00442 0.00215 2.21864 D21 3.13389 -0.00000 -0.00144 -0.00195 -0.00340 3.13049 D22 0.01288 0.00001 -0.00056 -0.00142 -0.00198 0.01090 D23 -0.04794 -0.00002 -0.00382 0.00110 -0.00272 -0.05066 D24 3.11425 -0.00001 -0.00294 0.00163 -0.00131 3.11294 D25 -0.06392 -0.00007 -0.00214 0.00298 0.00084 -0.06308 D26 3.11164 -0.00016 -0.00145 -0.00036 -0.00180 3.10983 D27 2.10172 0.00026 -0.00460 0.00619 0.00159 2.10330 D28 -1.00591 0.00016 -0.00390 0.00284 -0.00106 -1.00697 D29 -2.22410 0.00031 -0.00486 0.00621 0.00134 -2.22276 D30 0.95145 0.00022 -0.00417 0.00286 -0.00130 0.95015 D31 0.02959 0.00000 -0.00030 -0.00248 -0.00278 0.02681 D32 -3.11458 -0.00005 0.00025 -0.00262 -0.00237 -3.11695 D33 3.13513 0.00010 -0.00104 0.00108 0.00004 3.13517 D34 -0.00903 0.00005 -0.00049 0.00094 0.00045 -0.00859 D35 -0.00146 0.00004 0.00083 0.00120 0.00204 0.00057 D36 3.13037 -0.00000 0.00104 0.00058 0.00161 3.13198 D37 -3.14053 0.00009 0.00030 0.00134 0.00164 -3.13889 D38 -0.00869 0.00005 0.00050 0.00071 0.00121 -0.00748 D39 0.01166 -0.00004 0.00135 -0.00052 0.00083 0.01249 D40 3.13239 -0.00005 0.00046 -0.00107 -0.00062 3.13178 D41 -3.12019 0.00001 0.00115 0.00011 0.00125 -3.11894 D42 0.00054 -0.00001 0.00026 -0.00045 -0.00019 0.00034 Item Value Threshold Converged? Maximum Force 0.003280 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.037361 0.001800 NO RMS Displacement 0.010897 0.001200 NO Predicted change in Energy=-5.913634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011097 0.038059 0.006417 2 6 0 0.006786 -0.027251 1.509233 3 7 0 1.328575 -0.039486 2.067525 4 6 0 1.701355 -0.083544 3.355425 5 6 0 3.181763 0.043328 3.629376 6 6 0 3.609890 -0.054242 5.048359 7 6 0 2.706424 -0.174763 6.045504 8 6 0 1.310961 -0.242461 5.726173 9 6 0 0.812322 -0.192657 4.440171 10 1 0 -0.248517 -0.256845 4.254425 11 1 0 0.602801 -0.348374 6.542466 12 1 0 3.018521 -0.223124 7.082135 13 1 0 4.676006 0.007037 5.234926 14 1 0 3.542040 0.989153 3.207234 15 35 0 4.173653 -1.346484 2.594867 16 1 0 2.082656 -0.034567 1.384067 17 8 0 -0.978300 -0.060143 2.211390 18 1 0 0.539178 0.934743 -0.336558 19 1 0 0.524731 -0.834152 -0.413153 20 1 0 -1.018735 0.061068 -0.348746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504241 0.000000 3 N 2.447433 1.434909 0.000000 4 C 3.753348 2.506623 1.341490 0.000000 5 C 4.814456 3.818438 2.424984 1.510879 0.000000 6 C 6.195241 5.050594 3.753664 2.551350 1.485370 7 C 6.616695 5.280867 4.212017 2.873153 2.472081 8 C 5.872304 4.419250 3.664317 2.407926 2.824559 9 C 4.511471 3.044116 2.432988 1.406755 2.515418 10 H 4.266139 2.766581 2.704995 2.154120 3.499659 11 H 6.574145 5.078562 4.543926 3.381447 3.910316 12 H 7.692763 6.337677 5.294899 3.955095 3.466870 13 H 7.007114 5.973573 4.608676 3.519841 2.193598 14 H 4.859770 4.051456 2.693782 2.135594 1.096626 15 Br 5.093515 4.503526 3.175027 2.878493 1.996404 16 H 2.488885 2.079652 1.017731 2.008493 2.501103 17 O 2.418772 1.210166 2.311449 2.913746 4.396307 18 H 1.095693 2.148445 2.711435 4.002287 4.848351 19 H 1.095724 2.148238 2.726064 4.018712 4.916486 20 H 1.089598 2.124048 3.370214 4.597900 5.785323 6 7 8 9 10 6 C 0.000000 7 C 1.350953 0.000000 8 C 2.404149 1.433133 0.000000 9 C 2.866258 2.482949 1.380190 0.000000 10 H 3.944450 3.456353 2.144347 1.078889 0.000000 11 H 3.370675 2.168488 1.085837 2.118441 2.443001 12 H 2.124731 1.083673 2.180543 3.442124 4.320951 13 H 1.084051 2.137602 3.409854 3.949629 5.028115 14 H 2.117314 3.179424 3.583244 3.219964 4.125220 15 Br 2.829725 3.928433 4.383942 4.004374 4.847373 16 H 3.969870 4.705076 4.415045 3.313384 3.704420 17 O 5.394433 5.318905 4.198530 2.862053 2.178363 18 H 6.277316 6.830715 6.223999 4.915565 4.808063 19 H 6.320964 6.849002 6.217684 4.903976 4.766286 20 H 7.110992 7.403976 6.513391 5.133310 4.677979 11 12 13 14 15 11 H 0.000000 12 H 2.478434 0.000000 13 H 4.292666 2.492471 0.000000 14 H 4.642400 4.093721 2.522294 0.000000 15 Br 5.415787 4.767792 3.009035 2.495822 0.000000 16 H 5.375642 5.777489 4.642878 2.549851 2.749442 17 O 4.619651 6.302801 6.412290 4.746177 5.323940 18 H 6.997958 7.907263 7.001101 4.645277 5.196792 19 H 6.972999 7.922859 7.059851 5.053296 4.756606 20 H 7.091250 8.461572 7.975612 5.857218 6.132450 16 17 18 19 20 16 H 0.000000 17 O 3.170894 0.000000 18 H 2.506478 3.128031 0.000000 19 H 2.509277 3.121926 1.770612 0.000000 20 H 3.553929 2.563323 1.786211 1.785457 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 3.583099 -1.332782 0.244837 2 6 0 2.771699 -0.088371 0.008592 3 7 0 1.376867 -0.274253 0.289402 4 6 0 0.371895 0.609838 0.199910 5 6 0 -0.978575 0.141219 0.689175 6 6 0 -2.108542 1.094992 0.548398 7 6 0 -1.914514 2.345264 0.074851 8 6 0 -0.600061 2.748275 -0.329709 9 6 0 0.509048 1.929066 -0.268901 10 1 0 1.475651 2.280112 -0.595163 11 1 0 -0.468479 3.754579 -0.715817 12 1 0 -2.735571 3.047853 -0.006263 13 1 0 -3.080445 0.741341 0.873210 14 1 0 -0.890815 -0.162919 1.739121 15 35 0 -1.481561 -1.545446 -0.253055 16 1 0 1.119114 -1.216141 0.576087 17 8 0 3.205927 0.976118 -0.369314 18 1 0 3.481288 -1.664972 1.283985 19 1 0 3.234685 -2.145502 -0.402237 20 1 0 4.629428 -1.117922 0.029767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9994169 0.6110249 0.3956454 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 853.8401053884 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 3.583099 -1.332782 0.244837 2 C 2 1.9255 1.100 2.771699 -0.088371 0.008592 3 N 3 1.8300 1.100 1.376867 -0.274253 0.289402 4 C 4 1.9255 1.100 0.371895 0.609838 0.199910 5 C 5 1.9255 1.100 -0.978575 0.141219 0.689175 6 C 6 1.9255 1.100 -2.108542 1.094992 0.548398 7 C 7 1.9255 1.100 -1.914514 2.345264 0.074851 8 C 8 1.9255 1.100 -0.600061 2.748275 -0.329709 9 C 9 1.9255 1.100 0.509048 1.929066 -0.268901 10 H 10 1.4430 1.100 1.475651 2.280112 -0.595163 11 H 11 1.4430 1.100 -0.468479 3.754579 -0.715817 12 H 12 1.4430 1.100 -2.735571 3.047853 -0.006263 13 H 13 1.4430 1.100 -3.080445 0.741341 0.873210 14 H 14 1.4430 1.100 -0.890815 -0.162919 1.739121 15 Br 15 2.0945 1.100 -1.481561 -1.545446 -0.253055 16 H 16 1.4430 1.100 1.119114 -1.216141 0.576087 17 O 17 1.7500 1.100 3.205927 0.976118 -0.369314 18 H 18 1.4430 1.100 3.481288 -1.664972 1.283985 19 H 19 1.4430 1.100 3.234685 -2.145502 -0.402237 20 H 20 1.4430 1.100 4.629428 -1.117922 0.029767 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.000091 0.000232 -0.003139 Ang= -0.36 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= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 930 112. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 7.58D-14 for 769 652. Error on total polarization charges = 0.00722 SCF Done: E(RB3LYP) = -3011.76924016 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000158962 0.000017218 0.000143677 2 6 -0.001159915 0.000027075 0.000145747 3 7 0.000141814 0.000362419 -0.000561033 4 6 0.000209602 -0.000431448 0.000896898 5 6 -0.000180646 0.000740745 -0.000117709 6 6 0.000055229 -0.000026506 -0.000106051 7 6 -0.000102576 -0.000123800 0.000137168 8 6 0.000312091 0.000051141 0.000156895 9 6 -0.000257403 -0.000055935 -0.000348598 10 1 -0.000106414 -0.000010507 -0.000060295 11 1 -0.000092282 0.000007865 0.000063419 12 1 0.000060815 -0.000013797 0.000055956 13 1 0.000088739 0.000067791 0.000024977 14 1 0.000184484 -0.000144645 -0.000094683 15 35 -0.000016610 -0.000278345 -0.000005653 16 1 0.000201190 -0.000120692 0.000130279 17 8 0.000645234 -0.000026624 -0.000275742 18 1 -0.000056858 0.000083692 -0.000129608 19 1 -0.000033621 -0.000112185 -0.000124280 20 1 -0.000051833 -0.000013462 0.000068637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159915 RMS 0.000279972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689923 RMS 0.000156351 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= -7.10D-05 DEPred=-5.91D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 2.5227D-01 1.2713D-01 Trust test= 1.20D+00 RLast= 4.24D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00553 0.00707 0.00963 0.01486 0.01572 Eigenvalues --- 0.01729 0.01817 0.01950 0.02076 0.02158 Eigenvalues --- 0.02310 0.02442 0.03804 0.04409 0.06779 Eigenvalues --- 0.07298 0.07499 0.11238 0.14311 0.15696 Eigenvalues --- 0.15989 0.15990 0.15999 0.16000 0.16016 Eigenvalues --- 0.16161 0.16440 0.17610 0.21851 0.21971 Eigenvalues --- 0.22301 0.23080 0.23828 0.25735 0.28282 Eigenvalues --- 0.30715 0.32937 0.33291 0.33947 0.34048 Eigenvalues --- 0.34323 0.34871 0.35188 0.35406 0.35502 Eigenvalues --- 0.35961 0.39015 0.41525 0.44529 0.46047 Eigenvalues --- 0.47830 0.53461 0.61831 0.96833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.57422959D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26298 -0.55017 -0.27881 -0.43399 Iteration 1 RMS(Cart)= 0.01399473 RMS(Int)= 0.00010591 Iteration 2 RMS(Cart)= 0.00011406 RMS(Int)= 0.00002921 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84260 0.00006 0.00275 -0.00253 0.00022 2.84282 R2 2.07056 0.00009 0.00075 -0.00035 0.00040 2.07096 R3 2.07062 0.00012 0.00073 -0.00016 0.00057 2.07119 R4 2.05904 0.00002 -0.00047 0.00055 0.00008 2.05912 R5 2.71159 0.00050 -0.00327 0.00349 0.00022 2.71181 R6 2.28688 -0.00069 0.00133 -0.00178 -0.00045 2.28643 R7 2.53505 0.00064 0.00264 -0.00014 0.00250 2.53754 R8 1.92323 0.00006 -0.00001 0.00018 0.00017 1.92340 R9 2.85515 0.00000 -0.00127 0.00109 -0.00019 2.85496 R10 2.65838 -0.00004 -0.00051 -0.00006 -0.00057 2.65781 R11 2.80694 0.00009 0.00023 0.00007 0.00030 2.80724 R12 2.07232 -0.00003 0.00008 -0.00040 -0.00032 2.07200 R13 3.77266 0.00018 0.00042 0.00280 0.00321 3.77587 R14 2.55293 0.00020 0.00088 -0.00022 0.00066 2.55359 R15 2.04856 0.00009 0.00049 -0.00010 0.00039 2.04895 R16 2.70823 0.00007 0.00032 -0.00036 -0.00003 2.70820 R17 2.04785 0.00007 0.00046 -0.00017 0.00029 2.04814 R18 2.60818 0.00034 0.00192 -0.00056 0.00136 2.60954 R19 2.05194 0.00011 0.00053 -0.00004 0.00048 2.05242 R20 2.03880 0.00012 0.00074 -0.00034 0.00041 2.03921 A1 1.92798 0.00018 0.00210 0.00023 0.00233 1.93031 A2 1.92766 0.00014 0.00139 0.00021 0.00159 1.92925 A3 1.90060 -0.00020 -0.00087 -0.00215 -0.00302 1.89758 A4 1.88142 -0.00004 -0.00033 0.00111 0.00077 1.88218 A5 1.91369 -0.00005 -0.00112 0.00032 -0.00080 1.91289 A6 1.91245 -0.00004 -0.00119 0.00032 -0.00086 1.91159 A7 1.96757 0.00032 0.00477 -0.00212 0.00252 1.97008 A8 2.19343 0.00001 -0.00298 0.00184 -0.00127 2.19216 A9 2.12217 -0.00033 -0.00136 0.00025 -0.00124 2.12093 A10 2.25208 -0.00028 0.00061 -0.00231 -0.00177 2.25032 A11 2.00557 0.00037 0.00110 0.00239 0.00342 2.00899 A12 2.02527 -0.00009 -0.00142 -0.00024 -0.00173 2.02354 A13 2.03041 -0.00011 -0.00166 0.00012 -0.00154 2.02887 A14 2.17393 -0.00008 0.00050 -0.00101 -0.00051 2.17342 A15 2.07822 0.00019 0.00139 0.00058 0.00193 2.08015 A16 2.03769 -0.00005 0.00013 -0.00078 -0.00071 2.03698 A17 1.90131 0.00016 0.00401 0.00161 0.00562 1.90693 A18 1.91177 -0.00011 -0.00489 0.00016 -0.00475 1.90702 A19 1.90679 0.00003 0.00242 0.00103 0.00344 1.91022 A20 1.88188 -0.00005 -0.00189 -0.00255 -0.00446 1.87743 A21 1.81082 0.00004 0.00020 0.00066 0.00088 1.81170 A22 2.11556 0.00001 0.00020 0.00034 0.00052 2.11608 A23 2.03103 0.00001 0.00003 -0.00012 -0.00008 2.03095 A24 2.13615 -0.00001 -0.00010 -0.00020 -0.00030 2.13585 A25 2.08396 -0.00003 -0.00038 0.00021 -0.00018 2.08378 A26 2.11466 -0.00001 -0.00008 -0.00017 -0.00024 2.11442 A27 2.08457 0.00005 0.00046 -0.00005 0.00042 2.08499 A28 2.16240 0.00004 0.00016 0.00025 0.00039 2.16280 A29 2.06251 0.00002 0.00003 0.00020 0.00023 2.06274 A30 2.05823 -0.00006 -0.00019 -0.00042 -0.00060 2.05763 A31 2.08628 -0.00016 -0.00082 -0.00035 -0.00120 2.08508 A32 2.08663 0.00004 0.00006 0.00018 0.00024 2.08687 A33 2.11006 0.00013 0.00079 0.00021 0.00101 2.11107 D1 -1.02262 -0.00010 -0.00264 -0.00127 -0.00392 -1.02654 D2 2.11231 -0.00007 0.00177 -0.00467 -0.00291 2.10940 D3 1.05718 0.00006 -0.00085 0.00039 -0.00046 1.05672 D4 -2.09107 0.00009 0.00355 -0.00301 0.00054 -2.09053 D5 -3.12517 -0.00003 -0.00201 -0.00044 -0.00245 -3.12762 D6 0.00976 0.00000 0.00240 -0.00385 -0.00145 0.00831 D7 3.13345 0.00004 -0.00763 0.00490 -0.00272 3.13073 D8 -0.03423 -0.00004 -0.00310 -0.00308 -0.00618 -0.04041 D9 -0.00179 0.00001 -0.01181 0.00813 -0.00367 -0.00546 D10 3.11372 -0.00007 -0.00728 0.00016 -0.00713 3.10659 D11 -3.04702 -0.00002 -0.00194 0.00089 -0.00103 -3.04805 D12 0.05600 -0.00005 0.00447 -0.00880 -0.00432 0.05169 D13 0.12091 0.00006 -0.00650 0.00891 0.00239 0.12330 D14 -3.05926 0.00002 -0.00010 -0.00078 -0.00089 -3.06015 D15 -3.10360 0.00002 -0.00401 -0.01298 -0.01699 -3.12058 D16 1.01042 -0.00011 -0.01073 -0.01514 -0.02588 0.98454 D17 -0.95929 -0.00018 -0.01056 -0.01686 -0.02740 -0.98669 D18 0.07434 0.00006 -0.01002 -0.00381 -0.01383 0.06051 D19 -2.09482 -0.00007 -0.01674 -0.00597 -0.02273 -2.11755 D20 2.21864 -0.00014 -0.01656 -0.00769 -0.02425 2.19440 D21 3.13049 0.00002 0.00144 0.00945 0.01089 3.14138 D22 0.01090 0.00002 0.00024 0.00749 0.00773 0.01864 D23 -0.05066 -0.00002 0.00794 -0.00050 0.00745 -0.04321 D24 3.11294 -0.00002 0.00674 -0.00246 0.00429 3.11723 D25 -0.06308 -0.00005 0.00715 0.00546 0.01260 -0.05048 D26 3.10983 -0.00008 0.00268 0.00449 0.00717 3.11701 D27 2.10330 0.00015 0.01470 0.00791 0.02261 2.12592 D28 -1.00697 0.00012 0.01023 0.00695 0.01719 -0.98979 D29 -2.22276 0.00018 0.01516 0.00790 0.02305 -2.19971 D30 0.95015 0.00015 0.01069 0.00693 0.01762 0.96777 D31 0.02681 0.00002 -0.00200 -0.00265 -0.00466 0.02215 D32 -3.11695 -0.00000 -0.00304 -0.00152 -0.00455 -3.12150 D33 3.13517 0.00005 0.00274 -0.00163 0.00110 3.13627 D34 -0.00859 0.00002 0.00171 -0.00049 0.00121 -0.00738 D35 0.00057 0.00002 -0.00055 -0.00206 -0.00261 -0.00203 D36 3.13198 -0.00001 -0.00122 0.00138 0.00017 3.13215 D37 -3.13889 0.00004 0.00047 -0.00318 -0.00271 3.14158 D38 -0.00748 0.00002 -0.00020 0.00027 0.00007 -0.00742 D39 0.01249 -0.00002 -0.00266 0.00363 0.00098 0.01347 D40 3.13178 -0.00003 -0.00146 0.00562 0.00417 3.13595 D41 -3.11894 0.00000 -0.00199 0.00019 -0.00179 -3.12073 D42 0.00034 -0.00000 -0.00078 0.00218 0.00140 0.00174 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.063587 0.001800 NO RMS Displacement 0.013997 0.001200 NO Predicted change in Energy=-1.040613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008084 0.048144 0.006072 2 6 0 0.009095 -0.029106 1.508443 3 7 0 1.331498 -0.040040 2.065611 4 6 0 1.703599 -0.090001 3.354868 5 6 0 3.183787 0.038931 3.628506 6 6 0 3.609745 -0.042625 5.049317 7 6 0 2.705671 -0.165454 6.046104 8 6 0 1.311287 -0.245594 5.725029 9 6 0 0.813263 -0.202915 4.437762 10 1 0 -0.247143 -0.272551 4.250267 11 1 0 0.602364 -0.352991 6.540805 12 1 0 3.017025 -0.206267 7.083445 13 1 0 4.675321 0.026886 5.237279 14 1 0 3.552575 0.973727 3.189911 15 35 0 4.166332 -1.380133 2.621885 16 1 0 2.087375 -0.032145 1.384035 17 8 0 -0.974175 -0.072892 2.212140 18 1 0 0.527201 0.951441 -0.333897 19 1 0 0.524428 -0.817796 -0.423826 20 1 0 -1.024127 0.066675 -0.342518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504357 0.000000 3 N 2.449674 1.435027 0.000000 4 C 3.756101 2.506857 1.342810 0.000000 5 C 4.817386 3.818109 2.424841 1.510780 0.000000 6 C 6.197945 5.050014 3.754053 2.550842 1.485529 7 C 6.618504 5.280196 4.212886 2.872732 2.472882 8 C 5.872912 4.418390 3.665243 2.407443 2.825353 9 C 4.511233 3.042664 2.433556 1.406451 2.516499 10 H 4.263940 2.764511 2.705345 2.154172 3.500698 11 H 6.573950 5.077552 4.544991 3.381135 3.911372 12 H 7.694652 6.337166 5.295970 3.954857 3.467641 13 H 7.010641 5.973359 4.609242 3.519697 2.193849 14 H 4.853550 4.048364 2.687928 2.139496 1.096455 15 Br 5.116002 4.510836 3.184583 2.875197 1.998105 16 H 2.495733 2.082003 1.017821 2.008685 2.498964 17 O 2.417896 1.209929 2.310558 2.911459 4.394001 18 H 1.095904 2.150378 2.718008 4.009427 4.857032 19 H 1.096027 2.149713 2.730121 4.024756 4.922150 20 H 1.089641 2.121976 3.370377 4.597358 5.785874 6 7 8 9 10 6 C 0.000000 7 C 1.351303 0.000000 8 C 2.404307 1.433115 0.000000 9 C 2.867055 2.483823 1.380908 0.000000 10 H 3.945495 3.457689 2.145776 1.079104 0.000000 11 H 3.371231 2.168825 1.086092 2.118913 2.444320 12 H 2.125035 1.083829 2.180913 3.443286 4.322741 13 H 1.084258 2.137922 3.410113 3.950636 5.029365 14 H 2.119819 3.189486 3.596796 3.231942 4.137079 15 Br 2.826860 3.915897 4.366688 3.990779 4.832921 16 H 3.968880 4.704779 4.414987 3.313272 3.704465 17 O 5.390993 5.314989 4.194467 2.857487 2.173108 18 H 6.282455 6.833564 6.225615 4.917631 4.807528 19 H 6.330510 6.858817 6.225350 4.908823 4.768622 20 H 7.110316 7.401336 6.508979 5.128329 4.670381 11 12 13 14 15 11 H 0.000000 12 H 2.479228 0.000000 13 H 4.293304 2.492516 0.000000 14 H 4.657512 4.103512 2.519680 0.000000 15 Br 5.395815 4.754407 3.013148 2.498001 0.000000 16 H 5.375917 5.777356 4.642030 2.533727 2.769730 17 O 4.615330 6.298974 6.409230 4.747938 5.319923 18 H 6.997766 7.909266 7.007119 4.644417 5.236044 19 H 6.980559 7.933860 7.070468 5.043642 4.780799 20 H 7.085319 8.458744 7.976179 5.852093 6.149943 16 17 18 19 20 16 H 0.000000 17 O 3.171831 0.000000 18 H 2.520491 3.128210 0.000000 19 H 2.515634 3.122341 1.771523 0.000000 20 H 3.559803 2.558956 1.785918 1.785195 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 3.596799 -1.323659 0.259903 2 6 0 2.775133 -0.088868 0.008418 3 7 0 1.382307 -0.277013 0.298147 4 6 0 0.373614 0.604000 0.200713 5 6 0 -0.972875 0.136005 0.701119 6 6 0 -2.102188 1.092561 0.572875 7 6 0 -1.912966 2.339299 0.087223 8 6 0 -0.603367 2.737509 -0.337273 9 6 0 0.506932 1.918317 -0.281888 10 1 0 1.470896 2.266325 -0.619717 11 1 0 -0.475261 3.740911 -0.732709 12 1 0 -2.734542 3.042130 0.011553 13 1 0 -3.070693 0.742368 0.911960 14 1 0 -0.879923 -0.181029 1.746616 15 35 0 -1.488144 -1.537915 -0.260605 16 1 0 1.126116 -1.216017 0.595798 17 8 0 3.200913 0.971631 -0.389050 18 1 0 3.507219 -1.640083 1.305302 19 1 0 3.251973 -2.150245 -0.371862 20 1 0 4.639317 -1.102274 0.033052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0043075 0.6081625 0.3961939 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 853.8088114718 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 3.596799 -1.323659 0.259903 2 C 2 1.9255 1.100 2.775133 -0.088868 0.008418 3 N 3 1.8300 1.100 1.382307 -0.277013 0.298147 4 C 4 1.9255 1.100 0.373614 0.604000 0.200713 5 C 5 1.9255 1.100 -0.972875 0.136005 0.701119 6 C 6 1.9255 1.100 -2.102188 1.092561 0.572875 7 C 7 1.9255 1.100 -1.912966 2.339299 0.087223 8 C 8 1.9255 1.100 -0.603367 2.737509 -0.337273 9 C 9 1.9255 1.100 0.506932 1.918317 -0.281888 10 H 10 1.4430 1.100 1.470896 2.266325 -0.619717 11 H 11 1.4430 1.100 -0.475261 3.740911 -0.732709 12 H 12 1.4430 1.100 -2.734542 3.042130 0.011553 13 H 13 1.4430 1.100 -3.070693 0.742368 0.911960 14 H 14 1.4430 1.100 -0.879923 -0.181029 1.746616 15 Br 15 2.0945 1.100 -1.488144 -1.537915 -0.260605 16 H 16 1.4430 1.100 1.126116 -1.216017 0.595798 17 O 17 1.7500 1.100 3.200913 0.971631 -0.389050 18 H 18 1.4430 1.100 3.507219 -1.640083 1.305302 19 H 19 1.4430 1.100 3.251973 -2.150245 -0.371862 20 H 20 1.4430 1.100 4.639317 -1.102274 0.033052 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000090 -0.000528 0.000094 Ang= -0.06 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= 9292800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1271 892. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-13 for 729 657. Error on total polarization charges = 0.00724 SCF Done: E(RB3LYP) = -3011.76926245 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000089673 -0.000037592 -0.000017231 2 6 -0.000417123 -0.000154499 -0.000107762 3 7 0.000597248 0.000002674 0.000276297 4 6 -0.000177972 0.000231234 -0.000138350 5 6 -0.000139968 0.000662310 0.000145143 6 6 0.000040803 -0.000292137 -0.000015509 7 6 0.000041114 -0.000040859 -0.000049528 8 6 -0.000066312 0.000088619 -0.000043504 9 6 0.000099113 -0.000164438 0.000133939 10 1 0.000115040 -0.000022640 0.000077026 11 1 0.000057104 -0.000005304 -0.000033046 12 1 -0.000015729 0.000014164 -0.000045460 13 1 -0.000045308 0.000049311 -0.000015749 14 1 -0.000020246 -0.000280926 -0.000132905 15 35 -0.000101096 -0.000185266 0.000024718 16 1 -0.000111851 0.000052667 -0.000045344 17 8 0.000144847 0.000070195 -0.000109696 18 1 -0.000020976 -0.000067424 0.000083168 19 1 -0.000033287 0.000082579 0.000071865 20 1 -0.000035069 -0.000002668 -0.000058071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662310 RMS 0.000166144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460713 RMS 0.000114760 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= -2.23D-05 DEPred=-1.04D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 2.5227D-01 2.2312D-01 Trust test= 2.14D+00 RLast= 7.44D-02 DXMaxT set to 2.23D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00707 0.00962 0.01544 0.01568 Eigenvalues --- 0.01736 0.01906 0.01957 0.02071 0.02160 Eigenvalues --- 0.02307 0.02491 0.03765 0.03961 0.06730 Eigenvalues --- 0.07449 0.07526 0.11472 0.14228 0.15983 Eigenvalues --- 0.15993 0.15997 0.16000 0.16014 0.16095 Eigenvalues --- 0.16393 0.16698 0.17636 0.21883 0.22178 Eigenvalues --- 0.22924 0.23011 0.23887 0.25971 0.29321 Eigenvalues --- 0.30616 0.32928 0.33189 0.33914 0.34058 Eigenvalues --- 0.34585 0.34890 0.35247 0.35417 0.35614 Eigenvalues --- 0.36384 0.39016 0.42276 0.44558 0.47885 Eigenvalues --- 0.50068 0.55798 0.66107 0.96932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.05181592D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86950 0.45786 -0.58153 -0.37105 -0.37478 Iteration 1 RMS(Cart)= 0.01908058 RMS(Int)= 0.00022149 Iteration 2 RMS(Cart)= 0.00022980 RMS(Int)= 0.00004343 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84282 -0.00007 0.00299 -0.00246 0.00053 2.84336 R2 2.07096 -0.00008 0.00120 -0.00101 0.00019 2.07115 R3 2.07119 -0.00011 0.00134 -0.00105 0.00028 2.07148 R4 2.05912 0.00005 -0.00037 0.00043 0.00006 2.05919 R5 2.71181 0.00028 -0.00157 -0.00031 -0.00188 2.70993 R6 2.28643 -0.00019 0.00049 -0.00015 0.00034 2.28678 R7 2.53754 -0.00014 0.00506 -0.00241 0.00265 2.54019 R8 1.92340 -0.00005 0.00022 -0.00027 -0.00005 1.92335 R9 2.85496 -0.00023 -0.00133 0.00001 -0.00134 2.85362 R10 2.65781 0.00001 -0.00071 -0.00033 -0.00105 2.65676 R11 2.80724 -0.00008 0.00066 -0.00075 -0.00008 2.80716 R12 2.07200 -0.00019 -0.00013 -0.00081 -0.00095 2.07105 R13 3.77587 0.00006 0.00306 0.00096 0.00402 3.77989 R14 2.55359 -0.00010 0.00149 -0.00086 0.00064 2.55423 R15 2.04895 -0.00005 0.00093 -0.00069 0.00024 2.04919 R16 2.70820 -0.00004 0.00042 -0.00072 -0.00029 2.70791 R17 2.04814 -0.00005 0.00080 -0.00065 0.00015 2.04829 R18 2.60954 -0.00010 0.00323 -0.00181 0.00142 2.61096 R19 2.05242 -0.00006 0.00106 -0.00078 0.00028 2.05270 R20 2.03921 -0.00012 0.00114 -0.00101 0.00013 2.03934 A1 1.93031 -0.00011 0.00462 -0.00311 0.00150 1.93181 A2 1.92925 -0.00004 0.00296 -0.00172 0.00123 1.93048 A3 1.89758 0.00011 -0.00378 0.00174 -0.00204 1.89554 A4 1.88218 0.00003 0.00049 -0.00009 0.00038 1.88256 A5 1.91289 0.00001 -0.00211 0.00164 -0.00046 1.91243 A6 1.91159 -0.00000 -0.00219 0.00159 -0.00060 1.91099 A7 1.97008 -0.00022 0.00701 -0.00424 0.00260 1.97269 A8 2.19216 0.00010 -0.00384 0.00185 -0.00215 2.19001 A9 2.12093 0.00012 -0.00268 0.00239 -0.00045 2.12048 A10 2.25032 0.00026 -0.00061 0.00011 -0.00057 2.24975 A11 2.00899 -0.00023 0.00428 -0.00217 0.00204 2.01103 A12 2.02354 -0.00003 -0.00350 0.00208 -0.00148 2.02206 A13 2.02887 -0.00039 -0.00337 0.00020 -0.00313 2.02574 A14 2.17342 0.00046 0.00050 0.00059 0.00112 2.17455 A15 2.08015 -0.00007 0.00301 -0.00075 0.00218 2.08233 A16 2.03698 0.00011 -0.00044 0.00012 -0.00051 2.03647 A17 1.90693 -0.00003 0.00884 -0.00112 0.00770 1.91464 A18 1.90702 -0.00021 -0.00904 0.00064 -0.00847 1.89855 A19 1.91022 0.00014 0.00534 0.00141 0.00670 1.91693 A20 1.87743 -0.00007 -0.00560 -0.00128 -0.00694 1.87048 A21 1.81170 0.00005 0.00088 0.00025 0.00120 1.81290 A22 2.11608 -0.00005 0.00067 -0.00020 0.00042 2.11650 A23 2.03095 0.00002 -0.00001 -0.00008 -0.00009 2.03085 A24 2.13585 0.00003 -0.00039 0.00020 -0.00020 2.13566 A25 2.08378 -0.00001 -0.00059 0.00034 -0.00027 2.08351 A26 2.11442 0.00002 -0.00033 0.00022 -0.00010 2.11432 A27 2.08499 -0.00001 0.00092 -0.00056 0.00036 2.08535 A28 2.16280 0.00001 0.00061 -0.00029 0.00028 2.16308 A29 2.06274 -0.00002 0.00020 -0.00004 0.00018 2.06292 A30 2.05763 0.00001 -0.00080 0.00033 -0.00045 2.05718 A31 2.08508 0.00001 -0.00195 0.00079 -0.00124 2.08385 A32 2.08687 0.00005 0.00027 0.00032 0.00061 2.08748 A33 2.11107 -0.00006 0.00176 -0.00110 0.00069 2.11176 D1 -1.02654 0.00003 -0.00413 0.00059 -0.00355 -1.03008 D2 2.10940 0.00001 -0.00345 -0.00006 -0.00352 2.10587 D3 1.05672 -0.00003 0.00129 -0.00262 -0.00132 1.05540 D4 -2.09053 -0.00005 0.00197 -0.00327 -0.00130 -2.09182 D5 -3.12762 0.00001 -0.00198 -0.00062 -0.00260 -3.13022 D6 0.00831 -0.00001 -0.00130 -0.00127 -0.00257 0.00573 D7 3.13073 0.00001 -0.01023 0.00374 -0.00647 3.12426 D8 -0.04041 -0.00001 -0.01104 0.00427 -0.00678 -0.04719 D9 -0.00546 0.00003 -0.01086 0.00436 -0.00649 -0.01195 D10 3.10659 0.00001 -0.01168 0.00490 -0.00680 3.09979 D11 -3.04805 -0.00013 -0.00356 -0.00379 -0.00733 -3.05538 D12 0.05169 -0.00003 0.00008 -0.00236 -0.00227 0.04942 D13 0.12330 -0.00011 -0.00279 -0.00427 -0.00707 0.11622 D14 -3.06015 -0.00000 0.00084 -0.00284 -0.00201 -3.06217 D15 -3.12058 0.00016 -0.01804 0.00051 -0.01753 -3.13812 D16 0.98454 -0.00009 -0.03239 -0.00055 -0.03298 0.95156 D17 -0.98669 -0.00003 -0.03340 -0.00059 -0.03395 -1.02064 D18 0.06051 0.00005 -0.02140 -0.00087 -0.02229 0.03821 D19 -2.11755 -0.00020 -0.03576 -0.00193 -0.03774 -2.15529 D20 2.19440 -0.00014 -0.03676 -0.00197 -0.03871 2.15569 D21 3.14138 -0.00007 0.01018 -0.00011 0.01007 -3.13174 D22 0.01864 -0.00006 0.00652 -0.00070 0.00582 0.02446 D23 -0.04321 0.00003 0.01376 0.00138 0.01516 -0.02805 D24 3.11723 0.00004 0.01010 0.00079 0.01092 3.12815 D25 -0.05048 -0.00010 0.01796 -0.00113 0.01682 -0.03366 D26 3.11701 -0.00008 0.00847 0.00212 0.01058 3.12758 D27 2.12592 0.00007 0.03413 -0.00135 0.03278 2.15870 D28 -0.98979 0.00008 0.02464 0.00190 0.02654 -0.96324 D29 -2.19971 0.00017 0.03492 -0.00103 0.03386 -2.16586 D30 0.96777 0.00018 0.02543 0.00222 0.02762 0.99539 D31 0.02215 0.00007 -0.00641 0.00249 -0.00394 0.01820 D32 -3.12150 0.00003 -0.00728 0.00206 -0.00522 -3.12672 D33 3.13627 0.00005 0.00367 -0.00097 0.00268 3.13895 D34 -0.00738 0.00001 0.00280 -0.00139 0.00140 -0.00597 D35 -0.00203 0.00001 -0.00243 -0.00200 -0.00442 -0.00645 D36 3.13215 -0.00005 -0.00080 -0.00217 -0.00295 3.12920 D37 3.14158 0.00005 -0.00158 -0.00158 -0.00316 3.13842 D38 -0.00742 -0.00001 0.00005 -0.00175 -0.00170 -0.00912 D39 0.01347 -0.00006 -0.00166 -0.00000 -0.00164 0.01184 D40 3.13595 -0.00007 0.00203 0.00062 0.00267 3.13862 D41 -3.12073 0.00000 -0.00329 0.00017 -0.00310 -3.12383 D42 0.00174 -0.00001 0.00040 0.00079 0.00120 0.00295 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.089507 0.001800 NO RMS Displacement 0.019091 0.001200 NO Predicted change in Energy=-1.795445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007403 0.060526 0.005164 2 6 0 0.011728 -0.033513 1.506856 3 7 0 1.332771 -0.038556 2.064770 4 6 0 1.703729 -0.092902 3.355640 5 6 0 3.183774 0.034912 3.626657 6 6 0 3.609401 -0.027906 5.048473 7 6 0 2.706225 -0.152906 6.046264 8 6 0 1.312968 -0.248888 5.725315 9 6 0 0.814011 -0.214760 4.437348 10 1 0 -0.245766 -0.293831 4.249649 11 1 0 0.604804 -0.360572 6.541374 12 1 0 3.018052 -0.184810 7.083859 13 1 0 4.674511 0.050905 5.236136 14 1 0 3.566203 0.951984 3.164228 15 35 0 4.144509 -1.427498 2.657491 16 1 0 2.090544 -0.022330 1.385490 17 8 0 -0.971543 -0.094279 2.209601 18 1 0 0.514078 0.973861 -0.326990 19 1 0 0.532051 -0.794629 -0.436490 20 1 0 -1.026248 0.070485 -0.339594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504640 0.000000 3 N 2.451203 1.434033 0.000000 4 C 3.758557 2.506870 1.344212 0.000000 5 C 4.817178 3.815772 2.423035 1.510073 0.000000 6 C 6.198159 5.048399 3.753084 2.549803 1.485485 7 C 6.619976 5.280227 4.213282 2.871943 2.473424 8 C 5.875403 4.419843 3.666636 2.406738 2.825743 9 C 4.513386 3.043730 2.435012 1.405894 2.517009 10 H 4.266769 2.767125 2.707516 2.154102 3.501134 11 H 6.576949 5.079870 4.546825 3.380560 3.911914 12 H 7.696241 6.337495 5.296491 3.954177 3.468139 13 H 7.010354 5.971282 4.607906 3.518877 2.193850 14 H 4.841429 4.043807 2.679215 2.144116 1.095954 15 Br 5.134657 4.510769 3.191606 2.868094 2.000234 16 H 2.500328 2.082386 1.017794 2.009004 2.494245 17 O 2.416990 1.210109 2.309533 2.910409 4.392197 18 H 1.096005 2.151778 2.723189 4.014351 4.862121 19 H 1.096178 2.150960 2.732966 4.030570 4.922289 20 H 1.089675 2.120751 3.370138 4.597197 5.784176 6 7 8 9 10 6 C 0.000000 7 C 1.351642 0.000000 8 C 2.404278 1.432964 0.000000 9 C 2.867506 2.484534 1.381659 0.000000 10 H 3.946030 3.458604 2.146920 1.079172 0.000000 11 H 3.371501 2.168924 1.086242 2.119424 2.445389 12 H 2.125349 1.083909 2.181069 3.444229 4.324020 13 H 1.084384 2.138222 3.410153 3.951215 5.030023 14 H 2.124249 3.204134 3.616397 3.249105 4.154672 15 Br 2.821701 3.895770 4.338006 3.966213 4.805693 16 H 3.965401 4.703076 4.414752 3.313669 3.706139 17 O 5.389679 5.315015 4.195609 2.857546 2.174481 18 H 6.283324 6.833262 6.226053 4.919521 4.809368 19 H 6.335832 6.867673 6.235023 4.916304 4.776578 20 H 7.108459 7.400029 6.508229 5.127093 4.669371 11 12 13 14 15 11 H 0.000000 12 H 2.479708 0.000000 13 H 4.293655 2.492689 0.000000 14 H 4.679509 4.117800 2.516565 0.000000 15 Br 5.362126 4.733489 3.019270 2.500631 0.000000 16 H 5.376335 5.775646 4.637858 2.508140 2.794863 17 O 4.617362 6.299480 6.407723 4.753642 5.305852 18 H 6.997383 7.907786 7.007812 4.637299 5.277658 19 H 6.991730 7.944037 7.074856 5.022141 4.798238 20 H 7.084762 8.457493 7.974196 5.843322 6.161428 16 17 18 19 20 16 H 0.000000 17 O 3.171862 0.000000 18 H 2.531842 3.127664 0.000000 19 H 2.518920 3.122993 1.771969 0.000000 20 H 3.563554 2.555100 1.785736 1.784967 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 3.615123 -1.298454 0.281888 2 6 0 2.777079 -0.079366 0.007210 3 7 0 1.389291 -0.272236 0.312654 4 6 0 0.372507 0.600654 0.207212 5 6 0 -0.965898 0.125399 0.720171 6 6 0 -2.100317 1.077634 0.606119 7 6 0 -1.925392 2.320262 0.103910 8 6 0 -0.625318 2.719341 -0.347675 9 6 0 0.491250 1.907031 -0.298574 10 1 0 1.448343 2.255827 -0.654841 11 1 0 -0.508938 3.718090 -0.758623 12 1 0 -2.751790 3.018169 0.034267 13 1 0 -3.061808 0.726099 0.963676 14 1 0 -0.865469 -0.210625 1.758494 15 35 0 -1.484192 -1.532122 -0.272265 16 1 0 1.140873 -1.206773 0.630198 17 8 0 3.189715 0.974813 -0.420342 18 1 0 3.542077 -1.588931 1.336172 19 1 0 3.274383 -2.145565 -0.324663 20 1 0 4.652073 -1.069863 0.037199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0109349 0.6058364 0.3977969 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 854.2045949561 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 3.615123 -1.298454 0.281888 2 C 2 1.9255 1.100 2.777079 -0.079366 0.007210 3 N 3 1.8300 1.100 1.389291 -0.272236 0.312654 4 C 4 1.9255 1.100 0.372507 0.600654 0.207212 5 C 5 1.9255 1.100 -0.965898 0.125399 0.720171 6 C 6 1.9255 1.100 -2.100317 1.077634 0.606119 7 C 7 1.9255 1.100 -1.925392 2.320262 0.103910 8 C 8 1.9255 1.100 -0.625318 2.719341 -0.347675 9 C 9 1.9255 1.100 0.491250 1.907031 -0.298574 10 H 10 1.4430 1.100 1.448343 2.255827 -0.654841 11 H 11 1.4430 1.100 -0.508938 3.718090 -0.758623 12 H 12 1.4430 1.100 -2.751790 3.018169 0.034267 13 H 13 1.4430 1.100 -3.061808 0.726099 0.963676 14 H 14 1.4430 1.100 -0.865469 -0.210625 1.758494 15 Br 15 2.0945 1.100 -1.484192 -1.532122 -0.272265 16 H 16 1.4430 1.100 1.140873 -1.206773 0.630198 17 O 17 1.7500 1.100 3.189715 0.974813 -0.420342 18 H 18 1.4430 1.100 3.542077 -1.588931 1.336172 19 H 19 1.4430 1.100 3.274383 -2.145565 -0.324663 20 H 20 1.4430 1.100 4.652073 -1.069863 0.037199 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000150 -0.000602 -0.002268 Ang= -0.27 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= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 783. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1269 891. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 783. Iteration 1 A^-1*A deviation from orthogonality is 5.51D-14 for 770 654. Error on total polarization charges = 0.00725 SCF Done: E(RB3LYP) = -3011.76927704 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 0.000131822 -0.000129549 -0.000073803 2 6 -0.000702606 -0.000193248 -0.000281653 3 7 0.001137952 -0.000037439 0.001202323 4 6 -0.000480623 0.000138645 -0.001318926 5 6 -0.000020777 0.000537487 0.000431232 6 6 0.000066649 -0.000317500 0.000080733 7 6 0.000177523 0.000032144 -0.000204551 8 6 -0.000413635 0.000045431 -0.000283040 9 6 0.000268744 -0.000018751 0.000543348 10 1 0.000172072 0.000017158 0.000126774 11 1 0.000145701 -0.000004212 -0.000089841 12 1 -0.000066146 0.000024034 -0.000108049 13 1 -0.000133849 0.000031851 -0.000029887 14 1 -0.000132696 -0.000312446 -0.000082594 15 35 0.000037749 -0.000162875 -0.000011518 16 1 -0.000336798 0.000179207 -0.000180147 17 8 0.000160267 0.000124141 0.000009762 18 1 0.000023376 -0.000138768 0.000211908 19 1 -0.000022305 0.000179492 0.000180187 20 1 -0.000012419 0.000005196 -0.000122257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318926 RMS 0.000348574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005129 RMS 0.000190487 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= -1.46D-05 DEPred=-1.80D-05 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.7524D-01 3.1869D-01 Trust test= 8.13D-01 RLast= 1.06D-01 DXMaxT set to 3.19D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00707 0.00992 0.01555 0.01568 Eigenvalues --- 0.01750 0.01924 0.01967 0.02073 0.02168 Eigenvalues --- 0.02306 0.02492 0.03784 0.03985 0.06782 Eigenvalues --- 0.07433 0.07537 0.11551 0.14204 0.15984 Eigenvalues --- 0.15996 0.15998 0.16000 0.16014 0.16120 Eigenvalues --- 0.16391 0.16733 0.17681 0.21916 0.22186 Eigenvalues --- 0.23043 0.23518 0.24567 0.27287 0.29246 Eigenvalues --- 0.30721 0.32934 0.33123 0.33909 0.34061 Eigenvalues --- 0.34556 0.34860 0.35244 0.35418 0.35620 Eigenvalues --- 0.36282 0.39017 0.41913 0.44564 0.47895 Eigenvalues --- 0.49652 0.55114 0.71299 0.97634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.20475312D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65876 -0.97689 -0.00063 0.07498 0.08110 RFO-DIIS coefs: 0.16268 Iteration 1 RMS(Cart)= 0.00510039 RMS(Int)= 0.00001956 Iteration 2 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84336 -0.00019 -0.00061 0.00051 -0.00010 2.84326 R2 2.07115 -0.00016 -0.00017 -0.00007 -0.00024 2.07091 R3 2.07148 -0.00022 -0.00014 -0.00023 -0.00037 2.07111 R4 2.05919 0.00005 0.00020 -0.00013 0.00007 2.05926 R5 2.70993 0.00040 0.00113 0.00018 0.00131 2.71124 R6 2.28678 -0.00014 -0.00048 0.00026 -0.00022 2.28655 R7 2.54019 -0.00101 0.00031 -0.00121 -0.00091 2.53929 R8 1.92335 -0.00013 -0.00001 -0.00023 -0.00024 1.92311 R9 2.85362 -0.00004 -0.00030 0.00022 -0.00007 2.85356 R10 2.65676 0.00010 -0.00007 0.00024 0.00018 2.65694 R11 2.80716 -0.00016 -0.00008 -0.00023 -0.00030 2.80686 R12 2.07105 -0.00027 -0.00049 -0.00039 -0.00088 2.07017 R13 3.77989 0.00013 0.00138 0.00070 0.00207 3.78197 R14 2.55423 -0.00028 -0.00006 -0.00018 -0.00024 2.55399 R15 2.04919 -0.00014 -0.00005 -0.00016 -0.00021 2.04898 R16 2.70791 -0.00005 -0.00018 0.00016 -0.00002 2.70789 R17 2.04829 -0.00012 -0.00007 -0.00012 -0.00019 2.04810 R18 2.61096 -0.00051 -0.00002 -0.00048 -0.00050 2.61046 R19 2.05270 -0.00016 -0.00004 -0.00020 -0.00024 2.05247 R20 2.03934 -0.00019 -0.00026 -0.00001 -0.00027 2.03907 A1 1.93181 -0.00030 -0.00012 -0.00117 -0.00129 1.93052 A2 1.93048 -0.00014 0.00011 -0.00049 -0.00038 1.93010 A3 1.89554 0.00029 -0.00037 0.00182 0.00145 1.89698 A4 1.88256 0.00007 0.00026 -0.00057 -0.00031 1.88225 A5 1.91243 0.00006 0.00008 0.00022 0.00029 1.91272 A6 1.91099 0.00002 0.00005 0.00018 0.00023 1.91122 A7 1.97269 -0.00063 -0.00066 -0.00071 -0.00133 1.97136 A8 2.19001 0.00042 0.00019 0.00106 0.00128 2.19129 A9 2.12048 0.00021 0.00036 -0.00035 0.00004 2.12052 A10 2.24975 0.00019 0.00027 0.00004 0.00033 2.25008 A11 2.01103 -0.00044 0.00008 -0.00172 -0.00162 2.00941 A12 2.02206 0.00025 -0.00047 0.00172 0.00126 2.02332 A13 2.02574 -0.00003 -0.00136 0.00096 -0.00041 2.02532 A14 2.17455 0.00028 0.00113 -0.00028 0.00084 2.17539 A15 2.08233 -0.00025 0.00030 -0.00068 -0.00037 2.08196 A16 2.03647 0.00013 -0.00011 0.00053 0.00046 2.03693 A17 1.91464 -0.00012 0.00192 -0.00022 0.00169 1.91633 A18 1.89855 -0.00005 -0.00245 -0.00019 -0.00263 1.89592 A19 1.91693 0.00014 0.00246 0.00074 0.00320 1.92013 A20 1.87048 -0.00013 -0.00241 -0.00040 -0.00280 1.86769 A21 1.81290 0.00002 0.00038 -0.00062 -0.00025 1.81265 A22 2.11650 -0.00008 0.00006 -0.00033 -0.00026 2.11624 A23 2.03085 0.00004 -0.00002 0.00021 0.00019 2.03104 A24 2.13566 0.00004 -0.00004 0.00012 0.00008 2.13574 A25 2.08351 0.00007 -0.00003 0.00019 0.00016 2.08367 A26 2.11432 0.00001 -0.00000 0.00005 0.00004 2.11436 A27 2.08535 -0.00007 0.00003 -0.00024 -0.00020 2.08515 A28 2.16308 -0.00001 0.00010 -0.00013 -0.00002 2.16306 A29 2.06292 -0.00004 0.00001 -0.00018 -0.00017 2.06275 A30 2.05718 0.00005 -0.00012 0.00031 0.00019 2.05736 A31 2.08385 0.00014 -0.00024 0.00041 0.00019 2.08403 A32 2.08748 0.00002 0.00031 0.00003 0.00033 2.08782 A33 2.11176 -0.00016 -0.00006 -0.00044 -0.00051 2.11125 D1 -1.03008 0.00010 -0.00136 0.00099 -0.00036 -1.03045 D2 2.10587 0.00007 -0.00186 0.00092 -0.00093 2.10494 D3 1.05540 -0.00009 -0.00103 -0.00079 -0.00182 1.05358 D4 -2.09182 -0.00013 -0.00153 -0.00086 -0.00239 -2.09422 D5 -3.13022 0.00003 -0.00114 0.00029 -0.00085 -3.13108 D6 0.00573 -0.00001 -0.00164 0.00021 -0.00143 0.00431 D7 3.12426 0.00004 0.00156 0.00389 0.00545 3.12971 D8 -0.04719 0.00005 -0.00127 0.00555 0.00428 -0.04290 D9 -0.01195 0.00007 0.00203 0.00395 0.00599 -0.00596 D10 3.09979 0.00007 -0.00080 0.00562 0.00483 3.10462 D11 -3.05538 -0.00013 -0.00446 -0.00186 -0.00633 -3.06171 D12 0.04942 -0.00008 -0.00224 -0.00192 -0.00415 0.04526 D13 0.11622 -0.00013 -0.00163 -0.00349 -0.00512 0.11110 D14 -3.06217 -0.00007 0.00060 -0.00354 -0.00294 -3.06511 D15 -3.13812 0.00010 -0.00431 0.00022 -0.00409 3.14098 D16 0.95156 -0.00009 -0.00934 -0.00103 -0.01036 0.94120 D17 -1.02064 -0.00002 -0.00945 -0.00008 -0.00954 -1.03018 D18 0.03821 0.00004 -0.00644 0.00027 -0.00617 0.03205 D19 -2.15529 -0.00015 -0.01147 -0.00099 -0.01244 -2.16774 D20 2.15569 -0.00008 -0.01158 -0.00004 -0.01162 2.14406 D21 -3.13174 -0.00007 0.00215 -0.00008 0.00206 -3.12968 D22 0.02446 -0.00005 0.00099 -0.00001 0.00097 0.02543 D23 -0.02805 -0.00000 0.00442 -0.00011 0.00430 -0.02375 D24 3.12815 0.00002 0.00326 -0.00004 0.00321 3.13136 D25 -0.03366 -0.00006 0.00463 -0.00026 0.00438 -0.02928 D26 3.12758 -0.00002 0.00346 0.00004 0.00351 3.13110 D27 2.15870 0.00000 0.00939 0.00052 0.00991 2.16861 D28 -0.96324 0.00004 0.00822 0.00082 0.00904 -0.95420 D29 -2.16586 0.00002 0.00976 -0.00006 0.00971 -2.15615 D30 0.99539 0.00006 0.00859 0.00024 0.00884 1.00423 D31 0.01820 0.00003 -0.00079 0.00008 -0.00070 0.01750 D32 -3.12672 0.00003 -0.00124 0.00021 -0.00103 -3.12775 D33 3.13895 -0.00001 0.00045 -0.00024 0.00022 3.13917 D34 -0.00597 -0.00001 -0.00000 -0.00011 -0.00011 -0.00608 D35 -0.00645 0.00001 -0.00159 0.00009 -0.00151 -0.00796 D36 3.12920 -0.00003 -0.00134 -0.00030 -0.00166 3.12754 D37 3.13842 0.00001 -0.00115 -0.00004 -0.00118 3.13723 D38 -0.00912 -0.00003 -0.00090 -0.00043 -0.00133 -0.01045 D39 0.01184 -0.00002 -0.00034 -0.00007 -0.00042 0.01142 D40 3.13862 -0.00004 0.00084 -0.00013 0.00070 3.13932 D41 -3.12383 0.00002 -0.00059 0.00033 -0.00027 -3.12410 D42 0.00295 -0.00000 0.00059 0.00026 0.00085 0.00380 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.021737 0.001800 NO RMS Displacement 0.005105 0.001200 NO Predicted change in Energy=-5.347728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008341 0.060156 0.005046 2 6 0 0.010331 -0.032327 1.506788 3 7 0 1.331792 -0.032846 2.065519 4 6 0 1.702782 -0.090374 3.355741 5 6 0 3.183067 0.035465 3.626172 6 6 0 3.609527 -0.025359 5.047660 7 6 0 2.707006 -0.152026 6.045661 8 6 0 1.313806 -0.250885 5.725394 9 6 0 0.814142 -0.216260 4.437998 10 1 0 -0.245559 -0.296978 4.251389 11 1 0 0.606612 -0.365435 6.541731 12 1 0 3.019176 -0.183454 7.083062 13 1 0 4.674460 0.055430 5.234858 14 1 0 3.569722 0.946958 3.157380 15 35 0 4.136058 -1.439000 2.665397 16 1 0 2.088566 -0.011126 1.385473 17 8 0 -0.972993 -0.094710 2.209115 18 1 0 0.512813 0.975043 -0.325775 19 1 0 0.537810 -0.792965 -0.434301 20 1 0 -1.024256 0.065989 -0.343070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504588 0.000000 3 N 2.450657 1.434726 0.000000 4 C 3.757785 2.507266 1.343732 0.000000 5 C 4.815812 3.816102 2.422297 1.510037 0.000000 6 C 6.197081 5.048964 3.752506 2.549999 1.485327 7 C 6.619429 5.280885 4.212713 2.871922 2.472997 8 C 5.875658 4.420797 3.666408 2.406724 2.825396 9 C 4.514065 3.044985 2.435212 1.405990 2.516790 10 H 4.268892 2.769180 2.708474 2.154275 3.500984 11 H 6.577789 5.081060 4.546755 3.380500 3.911435 12 H 7.695634 6.338046 5.295818 3.954046 3.467691 13 H 7.008825 5.971625 4.607161 3.518979 2.193746 14 H 4.838085 4.043850 2.675913 2.144965 1.095485 15 Br 5.134490 4.510291 3.193905 2.866392 2.001332 16 H 2.497597 2.081880 1.017665 2.009246 2.494161 17 O 2.417627 1.209992 2.310082 2.911106 4.392929 18 H 1.095880 2.150714 2.721186 4.013066 4.861167 19 H 1.095983 2.150496 2.730804 4.026812 4.916414 20 H 1.089714 2.121794 3.370761 4.598085 5.784235 6 7 8 9 10 6 C 0.000000 7 C 1.351516 0.000000 8 C 2.404272 1.432952 0.000000 9 C 2.867457 2.484279 1.381395 0.000000 10 H 3.945822 3.458043 2.146260 1.079029 0.000000 11 H 3.371261 2.168705 1.086118 2.119202 2.444698 12 H 2.125176 1.083808 2.180848 3.443780 4.323165 13 H 1.084275 2.138064 3.410052 3.951058 5.029711 14 H 2.126063 3.208459 3.621972 3.253657 4.159400 15 Br 2.819715 3.889045 4.329007 3.958829 4.797723 16 H 3.965494 4.703156 4.415048 3.314234 3.707199 17 O 5.390884 5.316461 4.197386 2.859465 2.177373 18 H 6.282057 6.832274 6.225844 4.919709 4.810780 19 H 6.330605 6.863390 6.232003 4.914086 4.776543 20 H 7.109167 7.401738 6.511005 5.130105 4.674095 11 12 13 14 15 11 H 0.000000 12 H 2.479238 0.000000 13 H 4.293301 2.492568 0.000000 14 H 4.685748 4.122125 2.516184 0.000000 15 Br 5.351214 4.726477 3.020815 2.501116 0.000000 16 H 5.376683 5.775661 4.637785 2.500282 2.805219 17 O 4.619524 6.300845 6.408696 4.756105 5.302613 18 H 6.997737 7.906633 7.006114 4.634421 5.282293 19 H 6.989460 7.939738 7.069018 5.011986 4.793003 20 H 7.088466 8.459255 7.974256 5.842422 6.159928 16 17 18 19 20 16 H 0.000000 17 O 3.171516 0.000000 18 H 2.526637 3.126925 0.000000 19 H 2.515490 3.123738 1.771512 0.000000 20 H 3.561385 2.557753 1.785850 1.784986 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 3.617400 -1.292716 0.282945 2 6 0 2.778237 -0.074714 0.007155 3 7 0 1.391477 -0.268212 0.320036 4 6 0 0.372277 0.600681 0.211078 5 6 0 -0.964317 0.122730 0.726144 6 6 0 -2.101258 1.071894 0.613671 7 6 0 -1.931038 2.312895 0.106190 8 6 0 -0.633646 2.713421 -0.351743 9 6 0 0.485211 1.904745 -0.302216 10 1 0 1.439894 2.255132 -0.662930 11 1 0 -0.521757 3.710258 -0.768216 12 1 0 -2.759239 3.008517 0.036677 13 1 0 -3.060531 0.719416 0.975897 14 1 0 -0.862171 -0.218934 1.761963 15 35 0 -1.481074 -1.531144 -0.275351 16 1 0 1.147988 -1.201104 0.645715 17 8 0 3.187665 0.978436 -0.425655 18 1 0 3.548320 -1.577755 1.338850 19 1 0 3.272622 -2.142273 -0.317521 20 1 0 4.653612 -1.066851 0.032493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0127244 0.6055172 0.3983460 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 854.3566518065 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 3.617400 -1.292716 0.282945 2 C 2 1.9255 1.100 2.778237 -0.074714 0.007155 3 N 3 1.8300 1.100 1.391477 -0.268212 0.320036 4 C 4 1.9255 1.100 0.372277 0.600681 0.211078 5 C 5 1.9255 1.100 -0.964317 0.122730 0.726144 6 C 6 1.9255 1.100 -2.101258 1.071894 0.613671 7 C 7 1.9255 1.100 -1.931038 2.312895 0.106190 8 C 8 1.9255 1.100 -0.633646 2.713421 -0.351743 9 C 9 1.9255 1.100 0.485211 1.904745 -0.302216 10 H 10 1.4430 1.100 1.439894 2.255132 -0.662930 11 H 11 1.4430 1.100 -0.521757 3.710258 -0.768216 12 H 12 1.4430 1.100 -2.759239 3.008517 0.036677 13 H 13 1.4430 1.100 -3.060531 0.719416 0.975897 14 H 14 1.4430 1.100 -0.862171 -0.218934 1.761963 15 Br 15 2.0945 1.100 -1.481074 -1.531144 -0.275351 16 H 16 1.4430 1.100 1.147988 -1.201104 0.645715 17 O 17 1.7500 1.100 3.187665 0.978436 -0.425655 18 H 18 1.4430 1.100 3.548320 -1.577755 1.338850 19 H 19 1.4430 1.100 3.272622 -2.142273 -0.317521 20 H 20 1.4430 1.100 4.653612 -1.066851 0.032493 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000079 -0.000112 -0.000898 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= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 514. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1739 1642. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 514. Iteration 1 A^-1*A deviation from orthogonality is 5.42D-14 for 770 653. Error on total polarization charges = 0.00725 SCF Done: E(RB3LYP) = -3011.76928818 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000070929 -0.000087440 0.000007487 2 6 -0.000508856 -0.000111281 -0.000154089 3 7 0.000634612 -0.000028422 0.000833967 4 6 -0.000250962 0.000066695 -0.000926238 5 6 -0.000006429 0.000256676 0.000286028 6 6 0.000008896 -0.000140747 0.000011800 7 6 0.000139186 0.000025699 -0.000107850 8 6 -0.000280446 -0.000014105 -0.000212661 9 6 0.000142520 0.000002845 0.000336258 10 1 0.000053759 0.000029621 0.000053900 11 1 0.000073959 0.000020990 -0.000037583 12 1 -0.000035771 0.000010977 -0.000042714 13 1 -0.000062717 0.000014948 -0.000030217 14 1 -0.000034046 -0.000142669 -0.000056466 15 35 0.000026721 -0.000113084 -0.000016138 16 1 -0.000178947 0.000104503 -0.000106421 17 8 0.000187554 0.000060736 -0.000004356 18 1 0.000018170 -0.000043038 0.000106193 19 1 -0.000005869 0.000070555 0.000101972 20 1 0.000007737 0.000016542 -0.000042875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926238 RMS 0.000222637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767736 RMS 0.000117735 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= -1.11D-05 DEPred=-5.35D-06 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 5.3598D-01 1.0542D-01 Trust test= 2.08D+00 RLast= 3.51D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00149 0.00707 0.00899 0.01556 0.01573 Eigenvalues --- 0.01757 0.01947 0.01992 0.02079 0.02186 Eigenvalues --- 0.02206 0.02317 0.03771 0.04029 0.06753 Eigenvalues --- 0.07269 0.07513 0.11456 0.14084 0.15072 Eigenvalues --- 0.15994 0.15999 0.16001 0.16006 0.16019 Eigenvalues --- 0.16138 0.16440 0.17542 0.20428 0.21949 Eigenvalues --- 0.22213 0.23086 0.23750 0.26004 0.29286 Eigenvalues --- 0.30796 0.32830 0.33308 0.33900 0.34038 Eigenvalues --- 0.34329 0.34871 0.35190 0.35397 0.35496 Eigenvalues --- 0.35964 0.39012 0.41989 0.44338 0.44848 Eigenvalues --- 0.48303 0.53409 0.68178 0.98116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.33064637D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12475 -0.79432 -0.41612 -0.22268 0.13841 RFO-DIIS coefs: 0.08611 0.08386 Iteration 1 RMS(Cart)= 0.00883780 RMS(Int)= 0.00005392 Iteration 2 RMS(Cart)= 0.00005832 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84326 -0.00016 -0.00059 0.00015 -0.00044 2.84282 R2 2.07091 -0.00005 -0.00044 0.00034 -0.00009 2.07082 R3 2.07111 -0.00010 -0.00057 0.00023 -0.00033 2.07077 R4 2.05926 0.00000 0.00019 -0.00022 -0.00003 2.05923 R5 2.71124 0.00019 0.00115 0.00077 0.00192 2.71316 R6 2.28655 -0.00016 -0.00027 -0.00021 -0.00048 2.28607 R7 2.53929 -0.00077 -0.00103 -0.00067 -0.00170 2.53758 R8 1.92311 -0.00006 -0.00033 0.00004 -0.00029 1.92282 R9 2.85356 -0.00000 -0.00024 0.00018 -0.00007 2.85349 R10 2.65694 0.00008 -0.00007 0.00047 0.00041 2.65734 R11 2.80686 -0.00012 -0.00049 -0.00010 -0.00059 2.80627 R12 2.07017 -0.00010 -0.00132 0.00027 -0.00105 2.06912 R13 3.78197 0.00010 0.00333 0.00016 0.00349 3.78546 R14 2.55399 -0.00013 -0.00032 0.00010 -0.00022 2.55378 R15 2.04898 -0.00007 -0.00033 0.00011 -0.00022 2.04877 R16 2.70789 0.00002 -0.00023 0.00043 0.00021 2.70809 R17 2.04810 -0.00005 -0.00032 0.00017 -0.00015 2.04795 R18 2.61046 -0.00033 -0.00068 -0.00006 -0.00075 2.60971 R19 2.05247 -0.00008 -0.00036 0.00014 -0.00023 2.05224 R20 2.03907 -0.00006 -0.00048 0.00028 -0.00019 2.03888 A1 1.93052 -0.00016 -0.00177 0.00015 -0.00161 1.92891 A2 1.93010 -0.00009 -0.00053 0.00003 -0.00050 1.92960 A3 1.89698 0.00013 0.00149 0.00008 0.00157 1.89855 A4 1.88225 0.00005 -0.00026 0.00012 -0.00013 1.88212 A5 1.91272 0.00003 0.00058 -0.00038 0.00021 1.91293 A6 1.91122 0.00003 0.00048 -0.00001 0.00046 1.91168 A7 1.97136 -0.00035 -0.00195 0.00008 -0.00183 1.96953 A8 2.19129 0.00029 0.00145 0.00047 0.00195 2.19324 A9 2.12052 0.00006 0.00038 -0.00055 -0.00013 2.12039 A10 2.25008 0.00000 0.00011 -0.00007 0.00005 2.25013 A11 2.00941 -0.00019 -0.00175 -0.00019 -0.00192 2.00749 A12 2.02332 0.00019 0.00156 0.00026 0.00183 2.02515 A13 2.02532 0.00009 -0.00088 0.00055 -0.00032 2.02500 A14 2.17539 0.00002 0.00112 -0.00046 0.00066 2.17605 A15 2.08196 -0.00011 -0.00016 -0.00010 -0.00026 2.08170 A16 2.03693 0.00004 0.00037 0.00010 0.00044 2.03737 A17 1.91633 -0.00004 0.00307 0.00021 0.00325 1.91958 A18 1.89592 -0.00002 -0.00423 -0.00010 -0.00434 1.89158 A19 1.92013 0.00007 0.00499 -0.00027 0.00471 1.92484 A20 1.86769 -0.00006 -0.00467 0.00034 -0.00434 1.86335 A21 1.81265 0.00000 0.00002 -0.00033 -0.00030 1.81235 A22 2.11624 -0.00003 -0.00025 0.00005 -0.00020 2.11604 A23 2.03104 0.00000 0.00017 -0.00013 0.00005 2.03109 A24 2.13574 0.00003 0.00009 0.00010 0.00019 2.13593 A25 2.08367 0.00004 0.00021 -0.00001 0.00019 2.08386 A26 2.11436 0.00001 0.00007 0.00007 0.00014 2.11450 A27 2.08515 -0.00005 -0.00028 -0.00006 -0.00033 2.08482 A28 2.16306 -0.00001 -0.00003 -0.00003 -0.00007 2.16299 A29 2.06275 -0.00002 -0.00015 -0.00008 -0.00023 2.06252 A30 2.05736 0.00003 0.00018 0.00012 0.00030 2.05766 A31 2.08403 0.00007 0.00012 0.00001 0.00012 2.08415 A32 2.08782 0.00000 0.00054 -0.00009 0.00046 2.08827 A33 2.11125 -0.00007 -0.00063 0.00009 -0.00054 2.11071 D1 -1.03045 0.00005 -0.00104 0.00032 -0.00072 -1.03116 D2 2.10494 0.00003 -0.00174 0.00042 -0.00132 2.10362 D3 1.05358 -0.00005 -0.00282 0.00059 -0.00224 1.05135 D4 -2.09422 -0.00006 -0.00352 0.00068 -0.00284 -2.09705 D5 -3.13108 0.00002 -0.00162 0.00064 -0.00098 -3.13206 D6 0.00431 0.00000 -0.00231 0.00074 -0.00158 0.00273 D7 3.12971 0.00001 0.00589 -0.00042 0.00546 3.13517 D8 -0.04290 0.00002 0.00442 -0.00051 0.00391 -0.03899 D9 -0.00596 0.00003 0.00655 -0.00052 0.00603 0.00006 D10 3.10462 0.00003 0.00507 -0.00060 0.00448 3.10909 D11 -3.06171 -0.00008 -0.00881 -0.00151 -0.01033 -3.07204 D12 0.04526 -0.00006 -0.00589 -0.00184 -0.00773 0.03754 D13 0.11110 -0.00008 -0.00729 -0.00142 -0.00871 0.10240 D14 -3.06511 -0.00006 -0.00437 -0.00174 -0.00611 -3.07121 D15 3.14098 0.00004 -0.00822 -0.00017 -0.00840 3.13258 D16 0.94120 -0.00005 -0.01812 -0.00006 -0.01819 0.92301 D17 -1.03018 -0.00002 -0.01747 0.00027 -0.01720 -1.04738 D18 0.03205 0.00002 -0.01101 0.00014 -0.01087 0.02118 D19 -2.16774 -0.00007 -0.02091 0.00025 -0.02066 -2.18840 D20 2.14406 -0.00005 -0.02026 0.00058 -0.01967 2.12439 D21 -3.12968 -0.00003 0.00459 -0.00046 0.00412 -3.12555 D22 0.02543 -0.00003 0.00242 -0.00082 0.00160 0.02702 D23 -0.02375 -0.00001 0.00759 -0.00078 0.00680 -0.01694 D24 3.13136 -0.00000 0.00542 -0.00114 0.00427 3.13563 D25 -0.02928 -0.00003 0.00781 0.00064 0.00846 -0.02083 D26 3.13110 -0.00001 0.00634 -0.00027 0.00607 3.13717 D27 2.16861 0.00001 0.01675 0.00077 0.01754 2.18615 D28 -0.95420 0.00003 0.01529 -0.00014 0.01516 -0.93904 D29 -2.15615 0.00002 0.01675 0.00044 0.01718 -2.13896 D30 1.00423 0.00003 0.01529 -0.00048 0.01480 1.01903 D31 0.01750 0.00002 -0.00113 -0.00076 -0.00189 0.01561 D32 -3.12775 0.00001 -0.00172 -0.00056 -0.00228 -3.13003 D33 3.13917 -0.00000 0.00042 0.00021 0.00064 3.13981 D34 -0.00608 -0.00000 -0.00017 0.00041 0.00024 -0.00584 D35 -0.00796 -0.00000 -0.00291 0.00008 -0.00284 -0.01080 D36 3.12754 -0.00001 -0.00265 0.00143 -0.00123 3.12631 D37 3.13723 0.00000 -0.00234 -0.00012 -0.00245 3.13478 D38 -0.01045 -0.00000 -0.00208 0.00123 -0.00085 -0.01130 D39 0.01142 -0.00000 -0.00053 0.00072 0.00018 0.01160 D40 3.13932 -0.00001 0.00168 0.00108 0.00275 -3.14112 D41 -3.12410 0.00000 -0.00079 -0.00063 -0.00142 -3.12552 D42 0.00380 -0.00000 0.00142 -0.00027 0.00115 0.00495 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.041223 0.001800 NO RMS Displacement 0.008845 0.001200 NO Predicted change in Energy=-6.629749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009152 0.061720 0.005546 2 6 0 0.008745 -0.032734 1.506934 3 7 0 1.331030 -0.025507 2.066275 4 6 0 1.702158 -0.087960 3.355290 5 6 0 3.182764 0.034935 3.625122 6 6 0 3.609586 -0.020182 5.046410 7 6 0 2.707717 -0.149161 6.044547 8 6 0 1.314716 -0.253781 5.724754 9 6 0 0.814513 -0.219357 4.437987 10 1 0 -0.245117 -0.302041 4.252431 11 1 0 0.608562 -0.371258 6.541416 12 1 0 3.019951 -0.178565 7.081906 13 1 0 4.674188 0.064348 5.233173 14 1 0 3.577046 0.936574 3.145054 15 35 0 4.123128 -1.460815 2.681104 16 1 0 2.086274 0.005534 1.385119 17 8 0 -0.973992 -0.101710 2.209029 18 1 0 0.508156 0.980949 -0.321342 19 1 0 0.546812 -0.786334 -0.433223 20 1 0 -1.022185 0.060637 -0.346293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504356 0.000000 3 N 2.449811 1.435741 0.000000 4 C 3.756256 2.507412 1.342831 0.000000 5 C 4.813925 3.816503 2.421276 1.510003 0.000000 6 C 6.195172 5.049169 3.751407 2.550052 1.485016 7 C 6.617874 5.280903 4.211556 2.871759 2.472484 8 C 5.874809 4.420908 3.665630 2.406651 2.825140 9 C 4.513773 3.045515 2.435033 1.406204 2.516749 10 H 4.270013 2.770330 2.709241 2.154663 3.501063 11 H 6.577565 5.081377 4.546250 3.380475 3.911046 12 H 7.693993 6.337897 5.294567 3.953790 3.467196 13 H 7.006473 5.971654 4.605869 3.518893 2.193408 14 H 4.832365 4.044226 2.670946 2.146875 1.094932 15 Br 5.138241 4.510680 3.199052 2.863626 2.003178 16 H 2.494156 2.081448 1.017512 2.009443 2.494147 17 O 2.418392 1.209739 2.310695 2.911336 4.393474 18 H 1.095830 2.149315 2.718601 4.010714 4.860355 19 H 1.095807 2.149799 2.727883 4.021863 4.908451 20 H 1.089700 2.122731 3.371279 4.598461 5.783978 6 7 8 9 10 6 C 0.000000 7 C 1.351400 0.000000 8 C 2.404402 1.433061 0.000000 9 C 2.867453 2.483985 1.380999 0.000000 10 H 3.945705 3.457496 2.145494 1.078927 0.000000 11 H 3.371119 2.168561 1.085998 2.118940 2.443974 12 H 2.125088 1.083729 2.180675 3.443244 4.322250 13 H 1.084160 2.137971 3.410119 3.950937 5.029479 14 H 2.128754 3.215837 3.631795 3.261815 4.167659 15 Br 2.816704 3.877702 4.313689 3.946490 4.784704 16 H 3.965627 4.703232 4.415312 3.314808 3.708297 17 O 5.391342 5.316806 4.197812 2.860217 2.178734 18 H 6.279641 6.829331 6.223373 4.917906 4.809666 19 H 6.324077 6.858352 6.228480 4.911396 4.776719 20 H 7.109225 7.402636 6.512878 5.132367 4.677995 11 12 13 14 15 11 H 0.000000 12 H 2.478721 0.000000 13 H 4.293084 2.492654 0.000000 14 H 4.696551 4.129491 2.514904 0.000000 15 Br 5.333040 4.714682 3.023714 2.502185 0.000000 16 H 5.377081 5.775728 4.637703 2.487289 2.824629 17 O 4.620250 6.300985 6.408975 4.760894 5.296286 18 H 6.995427 7.903270 7.003473 4.629898 5.295745 19 H 6.987252 7.934921 7.061653 4.995478 4.789988 20 H 7.091291 8.460155 7.973652 5.840350 6.160697 16 17 18 19 20 16 H 0.000000 17 O 3.171049 0.000000 18 H 2.520694 3.125970 0.000000 19 H 2.510650 3.124588 1.771243 0.000000 20 H 3.558558 2.560928 1.785928 1.785123 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 3.622179 -1.283530 0.288401 2 6 0 2.780063 -0.069299 0.006320 3 7 0 1.395287 -0.263419 0.331996 4 6 0 0.372639 0.599255 0.217187 5 6 0 -0.961286 0.118304 0.736260 6 6 0 -2.100764 1.064411 0.627884 7 6 0 -1.937110 2.302446 0.111388 8 6 0 -0.643886 2.703463 -0.358100 9 6 0 0.477765 1.899365 -0.308240 10 1 0 1.429213 2.251212 -0.675708 11 1 0 -0.538029 3.697427 -0.782625 12 1 0 -2.767413 2.995523 0.042744 13 1 0 -3.056600 0.711580 0.998412 14 1 0 -0.856653 -0.233337 1.767898 15 35 0 -1.478559 -1.528002 -0.281006 16 1 0 1.159331 -1.193032 0.671811 17 8 0 3.183239 0.980629 -0.439289 18 1 0 3.560342 -1.556131 1.347980 19 1 0 3.272193 -2.139558 -0.299407 20 1 0 4.656659 -1.061221 0.027869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0161060 0.6046394 0.3992772 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 854.5929634617 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 3.622179 -1.283530 0.288401 2 C 2 1.9255 1.100 2.780063 -0.069299 0.006320 3 N 3 1.8300 1.100 1.395287 -0.263419 0.331996 4 C 4 1.9255 1.100 0.372639 0.599255 0.217187 5 C 5 1.9255 1.100 -0.961286 0.118304 0.736260 6 C 6 1.9255 1.100 -2.100764 1.064411 0.627884 7 C 7 1.9255 1.100 -1.937110 2.302446 0.111388 8 C 8 1.9255 1.100 -0.643886 2.703463 -0.358100 9 C 9 1.9255 1.100 0.477765 1.899365 -0.308240 10 H 10 1.4430 1.100 1.429213 2.251212 -0.675708 11 H 11 1.4430 1.100 -0.538029 3.697427 -0.782625 12 H 12 1.4430 1.100 -2.767413 2.995523 0.042744 13 H 13 1.4430 1.100 -3.056600 0.711580 0.998412 14 H 14 1.4430 1.100 -0.856653 -0.233337 1.767898 15 Br 15 2.0945 1.100 -1.478559 -1.528002 -0.281006 16 H 16 1.4430 1.100 1.159331 -1.193032 0.671811 17 O 17 1.7500 1.100 3.183239 0.980629 -0.439289 18 H 18 1.4430 1.100 3.560342 -1.556131 1.347980 19 H 19 1.4430 1.100 3.272193 -2.139558 -0.299407 20 H 20 1.4430 1.100 4.656659 -1.061221 0.027869 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000089 -0.000253 -0.001027 Ang= -0.12 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= 9229548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 644 601. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-14 for 701 654. Error on total polarization charges = 0.00723 SCF Done: E(RB3LYP) = -3011.76929322 A.U. after 10 cycles NFock= 10 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 0.000004853 -0.000002563 0.000038102 2 6 -0.000076176 -0.000007799 -0.000004691 3 7 -0.000010097 -0.000028336 0.000154492 4 6 0.000051329 0.000014316 -0.000191775 5 6 -0.000016130 -0.000072350 0.000046459 6 6 -0.000032037 0.000007335 0.000005344 7 6 0.000072034 -0.000019340 -0.000007512 8 6 -0.000063710 0.000045863 -0.000066624 9 6 -0.000016764 0.000010554 0.000104299 10 1 -0.000011688 0.000009753 -0.000017604 11 1 0.000005345 0.000014906 0.000008162 12 1 0.000000351 0.000001325 0.000003103 13 1 0.000010433 0.000006603 -0.000010851 14 1 0.000041040 0.000012762 0.000000610 15 35 -0.000007687 -0.000005405 -0.000012887 16 1 -0.000014158 0.000008874 -0.000036457 17 8 0.000070309 -0.000005776 -0.000020131 18 1 0.000002312 0.000011512 -0.000010830 19 1 -0.000006542 -0.000014699 0.000005586 20 1 -0.000003017 0.000012467 0.000013205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191775 RMS 0.000044558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120057 RMS 0.000026699 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= -5.04D-06 DEPred=-6.63D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 5.3598D-01 1.7553D-01 Trust test= 7.60D-01 RLast= 5.85D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00168 0.00708 0.00917 0.01553 0.01574 Eigenvalues --- 0.01758 0.01947 0.02005 0.02055 0.02139 Eigenvalues --- 0.02182 0.02313 0.03771 0.04041 0.06743 Eigenvalues --- 0.07290 0.07503 0.11556 0.13989 0.14739 Eigenvalues --- 0.15996 0.15999 0.16002 0.16008 0.16042 Eigenvalues --- 0.16146 0.16453 0.17506 0.19989 0.21948 Eigenvalues --- 0.22216 0.23127 0.23748 0.25947 0.29322 Eigenvalues --- 0.30806 0.32826 0.33352 0.33913 0.34037 Eigenvalues --- 0.34374 0.34871 0.35199 0.35403 0.35509 Eigenvalues --- 0.35985 0.39008 0.42208 0.44388 0.44863 Eigenvalues --- 0.48203 0.53375 0.64508 0.98047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.97695811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06076 -0.34296 0.37626 -0.23528 0.02755 RFO-DIIS coefs: 0.05212 0.03263 0.02892 Iteration 1 RMS(Cart)= 0.00148346 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84282 -0.00004 -0.00021 0.00012 -0.00009 2.84273 R2 2.07082 0.00002 -0.00005 0.00009 0.00003 2.07085 R3 2.07077 0.00001 -0.00005 0.00005 0.00001 2.07078 R4 2.05923 -0.00000 0.00001 -0.00002 -0.00001 2.05923 R5 2.71316 -0.00002 -0.00039 0.00056 0.00016 2.71332 R6 2.28607 -0.00007 0.00008 -0.00016 -0.00008 2.28599 R7 2.53758 -0.00012 -0.00020 -0.00005 -0.00025 2.53733 R8 1.92282 0.00002 0.00001 0.00003 0.00005 1.92286 R9 2.85349 0.00001 0.00001 0.00011 0.00012 2.85361 R10 2.65734 0.00005 -0.00004 0.00026 0.00022 2.65756 R11 2.80627 -0.00001 -0.00004 0.00005 0.00001 2.80629 R12 2.06912 0.00003 0.00013 0.00003 0.00015 2.06927 R13 3.78546 -0.00000 -0.00046 0.00008 -0.00039 3.78507 R14 2.55378 -0.00002 -0.00006 -0.00003 -0.00008 2.55369 R15 2.04877 0.00001 -0.00004 0.00005 0.00001 2.04878 R16 2.70809 0.00004 -0.00005 0.00016 0.00012 2.70821 R17 2.04795 0.00000 -0.00003 0.00003 0.00000 2.04795 R18 2.60971 -0.00006 -0.00014 -0.00003 -0.00016 2.60955 R19 2.05224 0.00000 -0.00005 0.00005 -0.00000 2.05224 R20 2.03888 0.00002 -0.00005 0.00006 0.00001 2.03889 A1 1.92891 0.00001 -0.00016 0.00017 0.00001 1.92892 A2 1.92960 -0.00001 -0.00017 0.00011 -0.00006 1.92954 A3 1.89855 -0.00001 0.00003 -0.00000 0.00003 1.89858 A4 1.88212 0.00000 0.00001 0.00000 0.00002 1.88214 A5 1.91293 -0.00000 0.00013 -0.00017 -0.00004 1.91289 A6 1.91168 0.00001 0.00016 -0.00011 0.00005 1.91173 A7 1.96953 0.00000 -0.00024 0.00010 -0.00013 1.96940 A8 2.19324 0.00003 -0.00005 0.00017 0.00013 2.19337 A9 2.12039 -0.00003 0.00026 -0.00027 0.00000 2.12040 A10 2.25013 -0.00004 0.00001 0.00004 0.00006 2.25019 A11 2.00749 -0.00001 -0.00007 -0.00024 -0.00031 2.00718 A12 2.02515 0.00006 0.00005 0.00020 0.00026 2.02541 A13 2.02500 0.00011 0.00020 0.00031 0.00051 2.02551 A14 2.17605 -0.00010 -0.00012 -0.00016 -0.00029 2.17577 A15 2.08170 -0.00001 -0.00009 -0.00016 -0.00023 2.08147 A16 2.03737 -0.00000 -0.00007 0.00012 0.00009 2.03746 A17 1.91958 0.00002 -0.00067 0.00023 -0.00043 1.91915 A18 1.89158 -0.00000 0.00076 -0.00012 0.00065 1.89223 A19 1.92484 -0.00003 -0.00066 -0.00014 -0.00079 1.92405 A20 1.86335 0.00002 0.00064 0.00009 0.00074 1.86409 A21 1.81235 -0.00001 0.00004 -0.00023 -0.00021 1.81214 A22 2.11604 0.00001 0.00001 -0.00002 0.00000 2.11605 A23 2.03109 -0.00001 -0.00005 0.00001 -0.00004 2.03105 A24 2.13593 0.00000 0.00002 0.00000 0.00003 2.13596 A25 2.08386 -0.00000 0.00000 -0.00002 -0.00001 2.08385 A26 2.11450 0.00001 0.00003 0.00002 0.00005 2.11455 A27 2.08482 -0.00001 -0.00004 0.00000 -0.00003 2.08478 A28 2.16299 -0.00000 -0.00006 0.00005 0.00000 2.16299 A29 2.06252 -0.00000 0.00002 -0.00007 -0.00005 2.06247 A30 2.05766 0.00001 0.00004 0.00002 0.00005 2.05771 A31 2.08415 0.00001 0.00009 0.00003 0.00012 2.08427 A32 2.08827 -0.00002 -0.00005 -0.00012 -0.00017 2.08810 A33 2.11071 0.00002 -0.00004 0.00009 0.00005 2.11076 D1 -1.03116 -0.00000 0.00034 0.00013 0.00047 -1.03070 D2 2.10362 -0.00000 0.00039 0.00016 0.00055 2.10417 D3 1.05135 0.00001 0.00015 0.00031 0.00046 1.05180 D4 -2.09705 0.00000 0.00020 0.00034 0.00054 -2.09652 D5 -3.13206 0.00001 0.00026 0.00023 0.00049 -3.13156 D6 0.00273 0.00000 0.00031 0.00027 0.00057 0.00330 D7 3.13517 -0.00002 -0.00087 -0.00037 -0.00124 3.13393 D8 -0.03899 -0.00001 -0.00023 -0.00066 -0.00089 -0.03987 D9 0.00006 -0.00002 -0.00091 -0.00040 -0.00132 -0.00125 D10 3.10909 -0.00001 -0.00027 -0.00069 -0.00096 3.10813 D11 -3.07204 -0.00002 0.00087 -0.00076 0.00010 -3.07193 D12 0.03754 -0.00002 0.00082 -0.00119 -0.00038 0.03716 D13 0.10240 -0.00002 0.00022 -0.00047 -0.00025 0.10215 D14 -3.07121 -0.00003 0.00017 -0.00090 -0.00072 -3.07194 D15 3.13258 -0.00001 0.00163 0.00002 0.00165 3.13423 D16 0.92301 0.00001 0.00315 -0.00010 0.00306 0.92607 D17 -1.04738 0.00001 0.00307 0.00012 0.00318 -1.04420 D18 0.02118 -0.00000 0.00167 0.00042 0.00210 0.02328 D19 -2.18840 0.00002 0.00319 0.00031 0.00351 -2.18489 D20 2.12439 0.00002 0.00311 0.00053 0.00364 2.12803 D21 -3.12555 0.00001 -0.00095 0.00028 -0.00066 -3.12621 D22 0.02702 0.00000 -0.00068 0.00029 -0.00039 0.02663 D23 -0.01694 0.00001 -0.00099 -0.00015 -0.00114 -0.01809 D24 3.13563 -0.00000 -0.00073 -0.00014 -0.00087 3.13476 D25 -0.02083 0.00000 -0.00149 -0.00005 -0.00154 -0.02236 D26 3.13717 0.00000 -0.00080 0.00007 -0.00073 3.13644 D27 2.18615 0.00001 -0.00302 0.00025 -0.00277 2.18337 D28 -0.93904 0.00001 -0.00233 0.00037 -0.00197 -0.94101 D29 -2.13896 -0.00000 -0.00297 -0.00005 -0.00301 -2.14198 D30 1.01903 -0.00000 -0.00229 0.00008 -0.00220 1.01683 D31 0.01561 -0.00001 0.00058 -0.00057 0.00001 0.01563 D32 -3.13003 0.00000 0.00059 -0.00006 0.00053 -3.12951 D33 3.13981 -0.00001 -0.00015 -0.00070 -0.00085 3.13896 D34 -0.00584 -0.00000 -0.00014 -0.00019 -0.00033 -0.00617 D35 -0.01080 0.00001 0.00020 0.00090 0.00109 -0.00970 D36 3.12631 0.00000 0.00015 0.00022 0.00037 3.12668 D37 3.13478 0.00000 0.00019 0.00040 0.00059 3.13537 D38 -0.01130 -0.00000 0.00015 -0.00028 -0.00013 -0.01143 D39 0.01160 -0.00001 0.00003 -0.00051 -0.00048 0.01112 D40 -3.14112 -0.00000 -0.00023 -0.00052 -0.00076 3.14131 D41 -3.12552 -0.00000 0.00008 0.00016 0.00024 -3.12528 D42 0.00495 0.00000 -0.00019 0.00015 -0.00004 0.00491 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006095 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-1.525283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009019 0.061392 0.005719 2 6 0 0.008634 -0.033727 1.507017 3 7 0 1.331069 -0.026397 2.066226 4 6 0 1.702377 -0.088018 3.355090 5 6 0 3.182975 0.034823 3.625343 6 6 0 3.609658 -0.021624 5.046626 7 6 0 2.707602 -0.149940 6.044621 8 6 0 1.314424 -0.252561 5.724675 9 6 0 0.814485 -0.218045 4.437901 10 1 0 -0.245185 -0.299867 4.252150 11 1 0 0.608079 -0.369185 6.541293 12 1 0 3.019657 -0.179833 7.082021 13 1 0 4.674305 0.062178 5.233494 14 1 0 3.576539 0.937921 3.147247 15 35 0 4.125069 -1.457589 2.678208 16 1 0 2.086040 0.004332 1.384719 17 8 0 -0.973957 -0.103349 2.209178 18 1 0 0.508213 0.980674 -0.320792 19 1 0 0.546514 -0.786602 -0.433380 20 1 0 -1.022313 0.060711 -0.346118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504308 0.000000 3 N 2.449737 1.435828 0.000000 4 C 3.756071 2.507406 1.342698 0.000000 5 C 4.814185 3.816863 2.421601 1.510065 0.000000 6 C 6.195340 5.049391 3.751636 2.550181 1.485022 7 C 6.617805 5.280888 4.211619 2.871914 2.472453 8 C 5.874445 4.420590 3.665471 2.406765 2.825114 9 C 4.513435 3.045234 2.434837 1.406322 2.516732 10 H 4.269344 2.769658 2.708805 2.154668 3.501026 11 H 6.577081 5.080925 4.546036 3.380597 3.911021 12 H 7.693906 6.337845 5.294627 3.953944 3.467186 13 H 7.006749 5.971960 4.606155 3.518994 2.193391 14 H 4.833704 4.045293 2.672200 2.146679 1.095013 15 Br 5.137253 4.510444 3.198323 2.864145 2.002973 16 H 2.493775 2.081351 1.017535 2.009500 2.494913 17 O 2.418390 1.209695 2.310736 2.911377 4.393711 18 H 1.095848 2.149297 2.718297 4.010017 4.860141 19 H 1.095812 2.149716 2.727906 4.022008 4.909063 20 H 1.089695 2.122706 3.371261 4.598369 5.784256 6 7 8 9 10 6 C 0.000000 7 C 1.351356 0.000000 8 C 2.404408 1.433122 0.000000 9 C 2.867423 2.483964 1.380912 0.000000 10 H 3.945684 3.457511 2.145449 1.078934 0.000000 11 H 3.371098 2.168582 1.085997 2.118892 2.443981 12 H 2.125080 1.083731 2.180710 3.443199 4.322242 13 H 1.084167 2.137953 3.410150 3.950912 5.029463 14 H 2.128254 3.214540 3.630089 3.260519 4.166353 15 Br 2.817278 3.879677 4.316571 3.948792 4.787143 16 H 3.966315 4.703703 4.415497 3.314850 3.708006 17 O 5.391411 5.316640 4.197341 2.859875 2.177949 18 H 6.279549 6.828915 6.222421 4.916899 4.808242 19 H 6.324438 6.858581 6.228686 4.911665 4.776807 20 H 7.109404 7.402579 6.512527 5.132092 4.677393 11 12 13 14 15 11 H 0.000000 12 H 2.478700 0.000000 13 H 4.293089 2.492686 0.000000 14 H 4.694660 4.128189 2.514845 0.000000 15 Br 5.336410 4.716797 3.023383 2.501870 0.000000 16 H 5.377188 5.776229 4.638484 2.489916 2.822758 17 O 4.619602 6.300747 6.409115 4.761431 5.296605 18 H 6.994306 7.902897 7.003574 4.630739 5.293465 19 H 6.987424 7.935104 7.062050 4.997592 4.789391 20 H 7.090798 8.460062 7.973928 5.841450 6.160140 16 17 18 19 20 16 H 0.000000 17 O 3.170948 0.000000 18 H 2.520228 3.126129 0.000000 19 H 2.510220 3.124385 1.771272 0.000000 20 H 3.558207 2.561014 1.785913 1.785153 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 3.621099 -1.284814 0.288289 2 6 0 2.779749 -0.070158 0.006003 3 7 0 1.394626 -0.263921 0.330796 4 6 0 0.372615 0.599416 0.216864 5 6 0 -0.962144 0.119136 0.734598 6 6 0 -2.101150 1.065672 0.624928 7 6 0 -1.936129 2.304170 0.110097 8 6 0 -0.641794 2.705330 -0.356387 9 6 0 0.479183 1.900460 -0.306269 10 1 0 1.431358 2.252154 -0.672021 11 1 0 -0.534781 3.699852 -0.779311 12 1 0 -2.765969 2.997753 0.040939 13 1 0 -3.057644 0.712951 0.993878 14 1 0 -0.858604 -0.230994 1.766946 15 35 0 -1.478776 -1.528633 -0.280217 16 1 0 1.158295 -1.193906 0.669403 17 8 0 3.183522 0.979703 -0.439104 18 1 0 3.558077 -1.557977 1.347672 19 1 0 3.271344 -2.140364 -0.300362 20 1 0 4.655936 -1.062768 0.028977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0154472 0.6048403 0.3991482 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 854.5540051466 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 3.621099 -1.284814 0.288289 2 C 2 1.9255 1.100 2.779749 -0.070158 0.006003 3 N 3 1.8300 1.100 1.394626 -0.263921 0.330796 4 C 4 1.9255 1.100 0.372615 0.599416 0.216864 5 C 5 1.9255 1.100 -0.962144 0.119136 0.734598 6 C 6 1.9255 1.100 -2.101150 1.065672 0.624928 7 C 7 1.9255 1.100 -1.936129 2.304170 0.110097 8 C 8 1.9255 1.100 -0.641794 2.705330 -0.356387 9 C 9 1.9255 1.100 0.479183 1.900460 -0.306269 10 H 10 1.4430 1.100 1.431358 2.252154 -0.672021 11 H 11 1.4430 1.100 -0.534781 3.699852 -0.779311 12 H 12 1.4430 1.100 -2.765969 2.997753 0.040939 13 H 13 1.4430 1.100 -3.057644 0.712951 0.993878 14 H 14 1.4430 1.100 -0.858604 -0.230994 1.766946 15 Br 15 2.0945 1.100 -1.478776 -1.528633 -0.280217 16 H 16 1.4430 1.100 1.158295 -1.193906 0.669403 17 O 17 1.7500 1.100 3.183522 0.979703 -0.439104 18 H 18 1.4430 1.100 3.558077 -1.557977 1.347672 19 H 19 1.4430 1.100 3.271344 -2.140364 -0.300362 20 H 20 1.4430 1.100 4.655936 -1.062768 0.028977 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000038 0.000059 0.000168 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= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1725. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1360 1147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1727. Iteration 1 A^-1*A deviation from orthogonality is 9.63D-15 for 721 654. Error on total polarization charges = 0.00724 SCF Done: E(RB3LYP) = -3011.76929362 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000002882 0.000008518 0.000016850 2 6 -0.000022931 -0.000001181 0.000011342 3 7 -0.000008624 -0.000006043 0.000035613 4 6 0.000033416 0.000009611 -0.000033928 5 6 -0.000006422 -0.000022064 -0.000015411 6 6 -0.000022365 0.000004574 -0.000002418 7 6 0.000028340 0.000010983 0.000002649 8 6 -0.000011003 -0.000026701 -0.000025098 9 6 -0.000010074 0.000016045 0.000031616 10 1 -0.000004688 0.000009945 -0.000006875 11 1 0.000000027 0.000032962 0.000006807 12 1 0.000003172 0.000001369 0.000002405 13 1 0.000007099 -0.000006995 -0.000012025 14 1 0.000020759 -0.000001701 -0.000008909 15 35 -0.000017951 -0.000016234 -0.000000399 16 1 0.000007124 -0.000003314 0.000004631 17 8 0.000018398 0.000000182 -0.000013550 18 1 -0.000001094 -0.000001377 -0.000004789 19 1 -0.000010394 -0.000012477 0.000000808 20 1 -0.000005672 0.000003899 0.000010680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035613 RMS 0.000015014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048122 RMS 0.000009760 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= -3.97D-07 DEPred=-1.53D-07 R= 2.60D+00 Trust test= 2.60D+00 RLast= 9.85D-03 DXMaxT set to 3.19D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00196 0.00692 0.00821 0.01538 0.01577 Eigenvalues --- 0.01718 0.01764 0.01996 0.02056 0.02181 Eigenvalues --- 0.02205 0.02319 0.03773 0.03959 0.06775 Eigenvalues --- 0.07295 0.07507 0.11451 0.14115 0.15044 Eigenvalues --- 0.15864 0.15997 0.15999 0.16009 0.16069 Eigenvalues --- 0.16151 0.16459 0.17475 0.19828 0.21953 Eigenvalues --- 0.22123 0.23020 0.24044 0.25901 0.28644 Eigenvalues --- 0.30900 0.32827 0.33492 0.33850 0.34043 Eigenvalues --- 0.34359 0.34864 0.35200 0.35404 0.35508 Eigenvalues --- 0.36127 0.39060 0.41314 0.44433 0.44782 Eigenvalues --- 0.48143 0.53419 0.62972 0.97357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.30528508D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37784 -0.02716 -0.80581 0.54667 -0.13292 RFO-DIIS coefs: 0.01452 0.01377 0.00763 0.00547 Iteration 1 RMS(Cart)= 0.00187270 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84273 -0.00002 -0.00015 0.00012 -0.00004 2.84269 R2 2.07085 0.00000 0.00007 -0.00006 0.00001 2.07087 R3 2.07078 0.00001 0.00004 -0.00003 0.00001 2.07079 R4 2.05923 -0.00000 -0.00004 0.00004 0.00000 2.05923 R5 2.71332 -0.00001 -0.00007 0.00012 0.00005 2.71337 R6 2.28599 -0.00003 -0.00005 0.00001 -0.00004 2.28595 R7 2.53733 -0.00005 -0.00020 0.00011 -0.00009 2.53724 R8 1.92286 0.00000 0.00001 -0.00001 -0.00000 1.92286 R9 2.85361 -0.00002 -0.00005 -0.00006 -0.00011 2.85350 R10 2.65756 0.00001 0.00006 0.00001 0.00007 2.65764 R11 2.80629 -0.00001 -0.00010 0.00006 -0.00004 2.80625 R12 2.06927 0.00001 0.00002 -0.00006 -0.00004 2.06924 R13 3.78507 -0.00000 0.00037 -0.00008 0.00029 3.78536 R14 2.55369 0.00000 0.00001 -0.00003 -0.00001 2.55368 R15 2.04878 0.00000 0.00001 -0.00001 0.00001 2.04879 R16 2.70821 0.00002 0.00009 -0.00002 0.00007 2.70828 R17 2.04795 0.00000 0.00002 -0.00002 0.00000 2.04796 R18 2.60955 -0.00002 -0.00006 0.00001 -0.00006 2.60949 R19 2.05224 0.00000 0.00002 -0.00001 0.00001 2.05225 R20 2.03889 0.00001 0.00004 -0.00003 0.00001 2.03890 A1 1.92892 0.00001 0.00001 0.00003 0.00004 1.92896 A2 1.92954 0.00000 -0.00002 0.00007 0.00005 1.92959 A3 1.89858 -0.00001 -0.00013 0.00004 -0.00008 1.89850 A4 1.88214 0.00000 0.00010 -0.00006 0.00004 1.88217 A5 1.91289 0.00000 -0.00005 0.00003 -0.00003 1.91286 A6 1.91173 0.00000 0.00009 -0.00011 -0.00002 1.91171 A7 1.96940 0.00000 -0.00004 0.00006 0.00002 1.96942 A8 2.19337 -0.00001 0.00005 -0.00007 -0.00002 2.19335 A9 2.12040 0.00000 -0.00002 0.00001 -0.00000 2.12039 A10 2.25019 -0.00001 -0.00012 0.00013 0.00002 2.25020 A11 2.00718 0.00001 -0.00004 -0.00003 -0.00006 2.00712 A12 2.02541 -0.00001 0.00016 -0.00011 0.00005 2.02546 A13 2.02551 0.00000 0.00009 -0.00012 -0.00003 2.02548 A14 2.17577 -0.00002 -0.00017 0.00012 -0.00005 2.17572 A15 2.08147 0.00002 0.00008 -0.00000 0.00008 2.08155 A16 2.03746 -0.00001 -0.00004 0.00000 -0.00004 2.03742 A17 1.91915 0.00001 0.00061 -0.00002 0.00059 1.91974 A18 1.89223 -0.00001 -0.00057 -0.00003 -0.00060 1.89163 A19 1.92405 -0.00000 0.00033 0.00002 0.00035 1.92440 A20 1.86409 0.00001 -0.00039 0.00003 -0.00036 1.86372 A21 1.81214 0.00000 0.00000 0.00001 0.00001 1.81215 A22 2.11605 0.00001 0.00006 0.00000 0.00006 2.11611 A23 2.03105 -0.00001 -0.00009 0.00001 -0.00008 2.03097 A24 2.13596 0.00000 0.00004 -0.00001 0.00002 2.13598 A25 2.08385 -0.00000 -0.00002 -0.00001 -0.00003 2.08382 A26 2.11455 0.00001 0.00005 0.00000 0.00005 2.11460 A27 2.08478 -0.00000 -0.00003 0.00001 -0.00002 2.08476 A28 2.16299 -0.00000 -0.00001 0.00001 -0.00001 2.16299 A29 2.06247 0.00000 -0.00002 -0.00000 -0.00002 2.06245 A30 2.05771 0.00000 0.00003 -0.00001 0.00003 2.05774 A31 2.08427 -0.00001 -0.00004 0.00000 -0.00004 2.08423 A32 2.08810 -0.00001 -0.00001 -0.00004 -0.00005 2.08805 A33 2.11076 0.00001 0.00006 0.00003 0.00009 2.11085 D1 -1.03070 -0.00000 -0.00004 0.00010 0.00006 -1.03064 D2 2.10417 -0.00000 0.00000 0.00010 0.00011 2.10428 D3 1.05180 0.00000 0.00008 0.00008 0.00016 1.05197 D4 -2.09652 0.00001 0.00013 0.00009 0.00021 -2.09631 D5 -3.13156 0.00000 0.00010 0.00002 0.00012 -3.13144 D6 0.00330 0.00000 0.00015 0.00002 0.00017 0.00347 D7 3.13393 -0.00001 -0.00145 0.00004 -0.00141 3.13252 D8 -0.03987 -0.00001 -0.00116 -0.00005 -0.00122 -0.04109 D9 -0.00125 -0.00001 -0.00149 0.00003 -0.00146 -0.00271 D10 3.10813 -0.00001 -0.00121 -0.00006 -0.00126 3.10686 D11 -3.07193 -0.00001 -0.00126 -0.00008 -0.00134 -3.07327 D12 0.03716 -0.00001 -0.00103 -0.00011 -0.00114 0.03602 D13 0.10215 -0.00001 -0.00154 0.00001 -0.00153 0.10062 D14 -3.07194 -0.00001 -0.00132 -0.00002 -0.00134 -3.07328 D15 3.13423 -0.00000 -0.00133 -0.00003 -0.00136 3.13287 D16 0.92607 0.00000 -0.00231 -0.00004 -0.00234 0.92372 D17 -1.04420 -0.00000 -0.00232 -0.00002 -0.00234 -1.04654 D18 0.02328 -0.00000 -0.00154 -0.00000 -0.00154 0.02173 D19 -2.18489 0.00000 -0.00251 -0.00001 -0.00252 -2.18741 D20 2.12803 -0.00000 -0.00253 0.00001 -0.00252 2.12551 D21 -3.12621 0.00000 0.00074 0.00008 0.00081 -3.12540 D22 0.02663 -0.00000 0.00020 0.00026 0.00046 0.02709 D23 -0.01809 0.00000 0.00097 0.00004 0.00101 -0.01708 D24 3.13476 0.00000 0.00043 0.00022 0.00066 3.13541 D25 -0.02236 0.00000 0.00129 -0.00008 0.00121 -0.02116 D26 3.13644 -0.00000 0.00090 0.00003 0.00093 3.13737 D27 2.18337 0.00001 0.00241 -0.00010 0.00231 2.18568 D28 -0.94101 0.00000 0.00202 0.00001 0.00203 -0.93898 D29 -2.14198 0.00001 0.00236 -0.00006 0.00230 -2.13967 D30 1.01683 0.00001 0.00198 0.00005 0.00202 1.01885 D31 0.01563 0.00000 -0.00045 0.00013 -0.00033 0.01530 D32 -3.12951 0.00000 -0.00035 0.00006 -0.00029 -3.12979 D33 3.13896 0.00001 -0.00004 0.00001 -0.00003 3.13893 D34 -0.00617 0.00000 0.00006 -0.00005 0.00001 -0.00617 D35 -0.00970 -0.00000 -0.00020 -0.00009 -0.00029 -0.01000 D36 3.12668 0.00001 0.00019 0.00011 0.00030 3.12699 D37 3.13537 -0.00000 -0.00030 -0.00003 -0.00033 3.13504 D38 -0.01143 0.00001 0.00009 0.00017 0.00027 -0.01116 D39 0.01112 0.00000 -0.00008 0.00000 -0.00008 0.01104 D40 3.14131 0.00000 0.00046 -0.00018 0.00028 3.14159 D41 -3.12528 -0.00001 -0.00047 -0.00020 -0.00067 -3.12595 D42 0.00491 -0.00001 0.00007 -0.00038 -0.00031 0.00460 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008067 0.001800 NO RMS Displacement 0.001873 0.001200 NO Predicted change in Energy=-1.128139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008959 0.062698 0.005833 2 6 0 0.008731 -0.035091 1.506939 3 7 0 1.331164 -0.026591 2.066206 4 6 0 1.702505 -0.088423 3.355002 5 6 0 3.183090 0.034097 3.625145 6 6 0 3.609635 -0.020794 5.046511 7 6 0 2.707616 -0.148875 6.044560 8 6 0 1.314469 -0.252374 5.724595 9 6 0 0.814576 -0.218619 4.437814 10 1 0 -0.245052 -0.300821 4.251964 11 1 0 0.608117 -0.368503 6.541284 12 1 0 3.019598 -0.177899 7.082010 13 1 0 4.674243 0.063671 5.233329 14 1 0 3.577845 0.935748 3.145352 15 35 0 4.123388 -1.461480 2.680899 16 1 0 2.086075 0.005465 1.384696 17 8 0 -0.973740 -0.107618 2.208936 18 1 0 0.506695 0.983340 -0.319090 19 1 0 0.547691 -0.783704 -0.434833 20 1 0 -1.022404 0.061069 -0.345913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504288 0.000000 3 N 2.449762 1.435856 0.000000 4 C 3.756044 2.507399 1.342651 0.000000 5 C 4.814078 3.816824 2.421488 1.510007 0.000000 6 C 6.195181 5.049285 3.751490 2.550082 1.485003 7 C 6.617684 5.280808 4.211517 2.871868 2.472473 8 C 5.874340 4.420496 3.665388 2.406745 2.825155 9 C 4.513382 3.045176 2.434802 1.406361 2.516775 10 H 4.269227 2.769509 2.708726 2.154677 3.501033 11 H 6.577009 5.080852 4.545990 3.380610 3.911066 12 H 7.693771 6.337754 5.294525 3.953900 3.467216 13 H 7.006539 5.971829 4.605974 3.518874 2.193323 14 H 4.832778 4.045430 2.671746 2.147040 1.094992 15 Br 5.138834 4.510340 3.198947 2.863629 2.003125 16 H 2.493782 2.081334 1.017534 2.009489 2.494770 17 O 2.418340 1.209673 2.310740 2.911379 4.393743 18 H 1.095855 2.149315 2.718335 4.009686 4.860158 19 H 1.095817 2.149739 2.728048 4.022419 4.908925 20 H 1.089696 2.122627 3.371244 4.598288 5.784135 6 7 8 9 10 6 C 0.000000 7 C 1.351350 0.000000 8 C 2.404416 1.433160 0.000000 9 C 2.867403 2.483968 1.380883 0.000000 10 H 3.945672 3.457562 2.145482 1.078939 0.000000 11 H 3.371107 2.168609 1.086002 2.118886 2.444067 12 H 2.125108 1.083733 2.180731 3.443189 4.322292 13 H 1.084171 2.137965 3.410177 3.950894 5.029453 14 H 2.128471 3.215449 3.631391 3.261699 4.167522 15 Br 2.817026 3.878345 4.314631 3.947111 4.785252 16 H 3.966209 4.703665 4.415493 3.314884 3.707991 17 O 5.391354 5.316587 4.197227 2.859772 2.177678 18 H 6.279027 6.828030 6.221383 4.916058 4.807154 19 H 6.324765 6.859359 6.229672 4.912559 4.777833 20 H 7.109200 7.402383 6.512318 5.131936 4.677148 11 12 13 14 15 11 H 0.000000 12 H 2.478700 0.000000 13 H 4.293123 2.492755 0.000000 14 H 4.696032 4.129059 2.514409 0.000000 15 Br 5.334257 4.715476 3.023975 2.502006 0.000000 16 H 5.377231 5.776199 4.638316 2.488115 2.825369 17 O 4.619478 6.300678 6.409057 4.762606 5.294941 18 H 6.993032 7.901862 7.003113 4.629966 5.296937 19 H 6.988723 7.936009 7.062190 4.995605 4.790904 20 H 7.090601 8.459842 7.973690 5.840915 6.161081 16 17 18 19 20 16 H 0.000000 17 O 3.170904 0.000000 18 H 2.520628 3.126146 0.000000 19 H 2.509999 3.124318 1.771305 0.000000 20 H 3.558194 2.560874 1.785903 1.785146 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 3.622437 -1.282608 0.291061 2 6 0 2.779821 -0.069614 0.005533 3 7 0 1.395096 -0.263489 0.332077 4 6 0 0.372544 0.599056 0.217552 5 6 0 -0.961758 0.118333 0.735878 6 6 0 -2.100975 1.064696 0.627185 7 6 0 -1.936831 2.302919 0.111425 8 6 0 -0.643049 2.704109 -0.356681 9 6 0 0.478216 1.899668 -0.306943 10 1 0 1.430022 2.251357 -0.673670 11 1 0 -0.536674 3.698509 -0.780065 12 1 0 -2.766886 2.996293 0.042736 13 1 0 -3.056970 0.711934 0.997400 14 1 0 -0.857969 -0.233206 1.767699 15 35 0 -1.478526 -1.528186 -0.281195 16 1 0 1.159683 -1.192921 0.672828 17 8 0 3.182334 0.979103 -0.443337 18 1 0 3.560492 -1.552467 1.351362 19 1 0 3.273087 -2.140354 -0.294636 20 1 0 4.656868 -1.060386 0.030276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0158914 0.6046726 0.3992870 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 854.5843187299 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 3.622437 -1.282608 0.291061 2 C 2 1.9255 1.100 2.779821 -0.069614 0.005533 3 N 3 1.8300 1.100 1.395096 -0.263489 0.332077 4 C 4 1.9255 1.100 0.372544 0.599056 0.217552 5 C 5 1.9255 1.100 -0.961758 0.118333 0.735878 6 C 6 1.9255 1.100 -2.100975 1.064696 0.627185 7 C 7 1.9255 1.100 -1.936831 2.302919 0.111425 8 C 8 1.9255 1.100 -0.643049 2.704109 -0.356681 9 C 9 1.9255 1.100 0.478216 1.899668 -0.306943 10 H 10 1.4430 1.100 1.430022 2.251357 -0.673670 11 H 11 1.4430 1.100 -0.536674 3.698509 -0.780065 12 H 12 1.4430 1.100 -2.766886 2.996293 0.042736 13 H 13 1.4430 1.100 -3.056970 0.711934 0.997400 14 H 14 1.4430 1.100 -0.857969 -0.233206 1.767699 15 Br 15 2.0945 1.100 -1.478526 -1.528186 -0.281195 16 H 16 1.4430 1.100 1.159683 -1.192921 0.672828 17 O 17 1.7500 1.100 3.182334 0.979103 -0.443337 18 H 18 1.4430 1.100 3.560492 -1.552467 1.351362 19 H 19 1.4430 1.100 3.273087 -2.140354 -0.294636 20 H 20 1.4430 1.100 4.656868 -1.060386 0.030276 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000011 -0.000044 -0.000145 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= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1741 1644. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-14 for 741 653. Error on total polarization charges = 0.00724 SCF Done: E(RB3LYP) = -3011.76929352 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 -0.000003713 0.000007092 0.000002726 2 6 0.000004065 -0.000002019 0.000004195 3 7 -0.000006569 0.000003353 -0.000010690 4 6 0.000003955 -0.000001729 0.000009992 5 6 0.000003020 -0.000014697 -0.000014832 6 6 0.000002131 0.000001220 0.000001729 7 6 0.000005698 0.000002124 -0.000003419 8 6 0.000002155 0.000010011 0.000000530 9 6 -0.000001063 0.000008212 0.000002765 10 1 0.000000269 0.000009891 0.000001276 11 1 0.000003127 0.000016084 0.000002850 12 1 0.000005699 0.000002725 -0.000001246 13 1 0.000004736 -0.000010798 -0.000006298 14 1 0.000005987 -0.000007980 -0.000002796 15 35 -0.000008871 -0.000013336 0.000001364 16 1 -0.000003083 -0.000005225 -0.000000375 17 8 -0.000006090 0.000008473 0.000003381 18 1 0.000002066 -0.000006723 0.000000173 19 1 -0.000008781 -0.000007449 0.000002362 20 1 -0.000004741 0.000000771 0.000006314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016084 RMS 0.000006391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005836 RMS 0.000001953 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= 9.67D-08 DEPred=-1.13D-07 R=-8.57D-01 Trust test=-8.57D-01 RLast= 8.27D-03 DXMaxT set to 1.59D-01 ITU= -1 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00650 0.00785 0.01549 0.01586 Eigenvalues --- 0.01621 0.01764 0.01998 0.02050 0.02181 Eigenvalues --- 0.02248 0.02335 0.03774 0.03981 0.06784 Eigenvalues --- 0.07269 0.07519 0.11400 0.14114 0.14929 Eigenvalues --- 0.15753 0.15998 0.16000 0.16010 0.16072 Eigenvalues --- 0.16161 0.16489 0.17418 0.19910 0.21951 Eigenvalues --- 0.22159 0.23020 0.24151 0.25972 0.28606 Eigenvalues --- 0.30933 0.32844 0.33561 0.33930 0.34049 Eigenvalues --- 0.34361 0.34867 0.35197 0.35406 0.35516 Eigenvalues --- 0.36024 0.39010 0.41459 0.44472 0.45027 Eigenvalues --- 0.48174 0.53418 0.64900 0.97702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.40374525D-09. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20116 -0.14789 -0.04103 -0.02444 0.01220 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040380 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84269 -0.00000 -0.00002 0.00001 -0.00001 2.84268 R2 2.07087 -0.00000 0.00001 -0.00001 -0.00000 2.07086 R3 2.07079 0.00000 0.00000 0.00000 0.00001 2.07080 R4 2.05923 -0.00000 -0.00000 -0.00000 -0.00000 2.05923 R5 2.71337 -0.00001 0.00003 -0.00005 -0.00002 2.71336 R6 2.28595 0.00000 -0.00002 0.00002 0.00000 2.28595 R7 2.53724 0.00001 -0.00004 0.00005 0.00001 2.53725 R8 1.92286 -0.00000 0.00000 -0.00001 -0.00000 1.92286 R9 2.85350 -0.00000 -0.00002 0.00000 -0.00001 2.85349 R10 2.65764 0.00000 0.00003 -0.00002 0.00001 2.65765 R11 2.80625 0.00000 -0.00001 0.00002 0.00001 2.80625 R12 2.06924 0.00000 -0.00000 -0.00001 -0.00001 2.06923 R13 3.78536 -0.00000 0.00005 -0.00002 0.00004 3.78539 R14 2.55368 0.00000 -0.00001 0.00000 -0.00000 2.55368 R15 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R16 2.70828 0.00000 0.00002 -0.00001 0.00001 2.70829 R17 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R18 2.60949 -0.00000 -0.00002 0.00002 -0.00001 2.60948 R19 2.05225 0.00000 0.00000 0.00000 0.00000 2.05225 R20 2.03890 0.00000 0.00000 -0.00000 0.00000 2.03890 A1 1.92896 -0.00000 0.00001 -0.00001 -0.00000 1.92896 A2 1.92959 0.00000 0.00001 0.00000 0.00001 1.92960 A3 1.89850 -0.00000 -0.00001 -0.00001 -0.00003 1.89847 A4 1.88217 0.00000 0.00001 -0.00001 -0.00000 1.88217 A5 1.91286 0.00000 -0.00001 0.00004 0.00003 1.91289 A6 1.91171 0.00000 0.00000 -0.00001 -0.00001 1.91170 A7 1.96942 -0.00000 -0.00001 -0.00000 -0.00001 1.96941 A8 2.19335 -0.00000 0.00001 -0.00002 -0.00001 2.19334 A9 2.12039 0.00001 -0.00000 0.00003 0.00002 2.12042 A10 2.25020 0.00000 0.00000 0.00000 0.00000 2.25021 A11 2.00712 -0.00000 -0.00003 0.00001 -0.00003 2.00709 A12 2.02546 0.00000 0.00003 -0.00001 0.00002 2.02548 A13 2.02548 -0.00000 0.00002 -0.00003 -0.00001 2.02547 A14 2.17572 -0.00000 -0.00003 0.00001 -0.00002 2.17570 A15 2.08155 0.00000 0.00001 0.00002 0.00002 2.08157 A16 2.03742 -0.00000 -0.00000 -0.00001 -0.00001 2.03741 A17 1.91974 0.00000 0.00011 -0.00001 0.00011 1.91985 A18 1.89163 0.00000 -0.00011 0.00002 -0.00009 1.89154 A19 1.92440 -0.00000 0.00005 -0.00002 0.00003 1.92443 A20 1.86372 0.00000 -0.00005 -0.00001 -0.00006 1.86366 A21 1.81215 0.00000 -0.00001 0.00004 0.00003 1.81217 A22 2.11611 0.00000 0.00001 -0.00001 0.00001 2.11611 A23 2.03097 -0.00000 -0.00002 0.00001 -0.00002 2.03095 A24 2.13598 0.00000 0.00001 0.00000 0.00001 2.13599 A25 2.08382 0.00000 -0.00001 0.00001 0.00000 2.08382 A26 2.11460 -0.00000 0.00001 -0.00001 0.00000 2.11461 A27 2.08476 -0.00000 -0.00001 0.00000 -0.00001 2.08475 A28 2.16299 -0.00000 -0.00000 -0.00000 -0.00000 2.16299 A29 2.06245 0.00000 -0.00001 0.00001 -0.00000 2.06245 A30 2.05774 0.00000 0.00001 -0.00000 0.00001 2.05774 A31 2.08423 -0.00000 -0.00000 -0.00001 -0.00001 2.08422 A32 2.08805 -0.00000 -0.00002 0.00000 -0.00002 2.08804 A33 2.11085 0.00000 0.00002 0.00000 0.00003 2.11088 D1 -1.03064 0.00000 0.00003 0.00010 0.00013 -1.03051 D2 2.10428 0.00000 0.00005 0.00007 0.00011 2.10439 D3 1.05197 0.00000 0.00005 0.00008 0.00013 1.05210 D4 -2.09631 0.00000 0.00007 0.00005 0.00012 -2.09619 D5 -3.13144 0.00000 0.00005 0.00006 0.00011 -3.13133 D6 0.00347 -0.00000 0.00006 0.00003 0.00009 0.00356 D7 3.13252 -0.00000 -0.00035 0.00001 -0.00034 3.13218 D8 -0.04109 -0.00000 -0.00030 -0.00000 -0.00030 -0.04139 D9 -0.00271 -0.00000 -0.00036 0.00004 -0.00033 -0.00304 D10 3.10686 -0.00000 -0.00031 0.00003 -0.00028 3.10658 D11 -3.07327 -0.00000 -0.00031 -0.00001 -0.00032 -3.07359 D12 0.03602 -0.00000 -0.00029 -0.00003 -0.00032 0.03570 D13 0.10062 -0.00000 -0.00037 0.00000 -0.00036 0.10026 D14 -3.07328 -0.00000 -0.00035 -0.00001 -0.00036 -3.07364 D15 3.13287 -0.00000 -0.00024 -0.00006 -0.00030 3.13257 D16 0.92372 0.00000 -0.00040 -0.00001 -0.00042 0.92330 D17 -1.04654 -0.00000 -0.00040 -0.00006 -0.00046 -1.04700 D18 0.02173 -0.00000 -0.00026 -0.00004 -0.00030 0.02144 D19 -2.18741 0.00000 -0.00042 0.00000 -0.00042 -2.18783 D20 2.12551 -0.00000 -0.00041 -0.00004 -0.00046 2.12505 D21 -3.12540 0.00000 0.00015 0.00010 0.00026 -3.12514 D22 0.02709 0.00000 0.00008 0.00009 0.00017 0.02726 D23 -0.01708 0.00000 0.00017 0.00008 0.00026 -0.01682 D24 3.13541 0.00000 0.00010 0.00007 0.00017 3.13558 D25 -0.02116 0.00000 0.00021 -0.00000 0.00021 -0.02095 D26 3.13737 -0.00000 0.00018 -0.00007 0.00011 3.13748 D27 2.18568 0.00000 0.00041 -0.00004 0.00037 2.18605 D28 -0.93898 -0.00000 0.00038 -0.00011 0.00027 -0.93871 D29 -2.13967 0.00000 0.00039 -0.00001 0.00038 -2.13929 D30 1.01885 0.00000 0.00036 -0.00008 0.00028 1.01913 D31 0.01530 -0.00000 -0.00008 0.00000 -0.00008 0.01522 D32 -3.12979 -0.00000 -0.00005 -0.00004 -0.00009 -3.12988 D33 3.13893 0.00000 -0.00005 0.00007 0.00003 3.13896 D34 -0.00617 0.00000 -0.00001 0.00003 0.00002 -0.00615 D35 -0.01000 0.00000 -0.00002 0.00005 0.00003 -0.00997 D36 3.12699 0.00000 0.00009 -0.00005 0.00003 3.12702 D37 3.13504 0.00000 -0.00005 0.00009 0.00004 3.13508 D38 -0.01116 0.00000 0.00005 -0.00001 0.00004 -0.01112 D39 0.01104 -0.00000 -0.00003 -0.00009 -0.00012 0.01092 D40 3.14159 -0.00000 0.00004 -0.00008 -0.00003 3.14156 D41 -3.12595 -0.00000 -0.00014 0.00001 -0.00013 -3.12608 D42 0.00460 -0.00000 -0.00006 0.00002 -0.00004 0.00456 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-5.737280D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008956 0.062991 0.005867 2 6 0 0.008745 -0.035446 1.506925 3 7 0 1.331166 -0.026655 2.066192 4 6 0 1.702527 -0.088540 3.354983 5 6 0 3.183116 0.033916 3.625094 6 6 0 3.609636 -0.020644 5.046482 7 6 0 2.707616 -0.148622 6.044543 8 6 0 1.314470 -0.252241 5.724585 9 6 0 0.814590 -0.218737 4.437796 10 1 0 -0.245026 -0.301048 4.251920 11 1 0 0.608117 -0.368253 6.541292 12 1 0 3.019589 -0.177483 7.082002 13 1 0 4.674243 0.063878 5.233285 14 1 0 3.578083 0.935311 3.145005 15 35 0 4.123095 -1.462243 2.681411 16 1 0 2.086050 0.005724 1.384671 17 8 0 -0.973715 -0.108656 2.208867 18 1 0 0.506442 0.983909 -0.318652 19 1 0 0.547918 -0.783075 -0.435172 20 1 0 -1.022413 0.061209 -0.345858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504282 0.000000 3 N 2.449738 1.435846 0.000000 4 C 3.756025 2.507396 1.342654 0.000000 5 C 4.814036 3.816816 2.421479 1.510000 0.000000 6 C 6.195135 5.049267 3.751478 2.550067 1.485005 7 C 6.617641 5.280786 4.211504 2.871855 2.472480 8 C 5.874307 4.420472 3.665379 2.406740 2.825170 9 C 4.513359 3.045158 2.434799 1.406366 2.516790 10 H 4.269192 2.769466 2.708704 2.154674 3.501038 11 H 6.576987 5.080833 4.545988 3.380612 3.911083 12 H 7.693726 6.337731 5.294512 3.953888 3.467224 13 H 7.006484 5.971809 4.605957 3.518856 2.193317 14 H 4.832576 4.045472 2.671675 2.147107 1.094987 15 Br 5.139165 4.510325 3.199105 2.863548 2.003145 16 H 2.493733 2.081307 1.017531 2.009504 2.494763 17 O 2.418330 1.209674 2.310748 2.911401 4.393776 18 H 1.095853 2.149306 2.718252 4.009534 4.860062 19 H 1.095821 2.149743 2.728089 4.022533 4.908920 20 H 1.089695 2.122601 3.371208 4.598255 5.784089 6 7 8 9 10 6 C 0.000000 7 C 1.351349 0.000000 8 C 2.404423 1.433167 0.000000 9 C 2.867407 2.483969 1.380880 0.000000 10 H 3.945678 3.457576 2.145496 1.078940 0.000000 11 H 3.371113 2.168616 1.086003 2.118887 2.444094 12 H 2.125110 1.083734 2.180734 3.443188 4.322307 13 H 1.084172 2.137971 3.410189 3.950898 5.029460 14 H 2.128489 3.215579 3.631592 3.261905 4.167734 15 Br 2.816986 3.878123 4.314323 3.946821 4.784908 16 H 3.966216 4.703677 4.415511 3.314900 3.707983 17 O 5.391374 5.316598 4.197223 2.859768 2.177628 18 H 6.278822 6.827741 6.221068 4.915802 4.806864 19 H 6.324867 6.859558 6.229927 4.912780 4.778069 20 H 7.109143 7.402323 6.512262 5.131890 4.677085 11 12 13 14 15 11 H 0.000000 12 H 2.478700 0.000000 13 H 4.293134 2.492768 0.000000 14 H 4.696248 4.129185 2.514335 0.000000 15 Br 5.333907 4.715244 3.024049 2.502043 0.000000 16 H 5.377256 5.776213 4.638314 2.487783 2.825953 17 O 4.619468 6.300686 6.409080 4.762886 5.294617 18 H 6.992676 7.901545 7.002930 4.629714 5.297566 19 H 6.989045 7.936233 7.062244 4.995238 4.791267 20 H 7.090551 8.459779 7.973628 5.840782 6.161292 16 17 18 19 20 16 H 0.000000 17 O 3.170891 0.000000 18 H 2.520579 3.126167 0.000000 19 H 2.509956 3.124284 1.771307 0.000000 20 H 3.558139 2.560830 1.785921 1.785142 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 3.622681 -1.282187 0.291706 2 6 0 2.779828 -0.069545 0.005410 3 7 0 1.395201 -0.263412 0.332331 4 6 0 0.372537 0.598987 0.217667 5 6 0 -0.961689 0.118179 0.736090 6 6 0 -2.100936 1.064533 0.627596 7 6 0 -1.936925 2.302719 0.111709 8 6 0 -0.643232 2.703927 -0.356648 9 6 0 0.478062 1.899521 -0.307061 10 1 0 1.429800 2.251182 -0.673996 11 1 0 -0.536963 3.698310 -0.780101 12 1 0 -2.767018 2.996056 0.043093 13 1 0 -3.056857 0.711745 0.997978 14 1 0 -0.857867 -0.233590 1.767825 15 35 0 -1.478506 -1.528098 -0.281388 16 1 0 1.159981 -1.192717 0.673555 17 8 0 3.182114 0.978900 -0.444300 18 1 0 3.560848 -1.551336 1.352192 19 1 0 3.273461 -2.140400 -0.293390 20 1 0 4.657042 -1.059931 0.030680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0159655 0.6046371 0.3993115 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 854.5881069706 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 3.622681 -1.282187 0.291706 2 C 2 1.9255 1.100 2.779828 -0.069545 0.005410 3 N 3 1.8300 1.100 1.395201 -0.263412 0.332331 4 C 4 1.9255 1.100 0.372537 0.598987 0.217667 5 C 5 1.9255 1.100 -0.961689 0.118179 0.736090 6 C 6 1.9255 1.100 -2.100936 1.064533 0.627596 7 C 7 1.9255 1.100 -1.936925 2.302719 0.111709 8 C 8 1.9255 1.100 -0.643232 2.703927 -0.356648 9 C 9 1.9255 1.100 0.478062 1.899521 -0.307061 10 H 10 1.4430 1.100 1.429800 2.251182 -0.673996 11 H 11 1.4430 1.100 -0.536963 3.698310 -0.780101 12 H 12 1.4430 1.100 -2.767018 2.996056 0.043093 13 H 13 1.4430 1.100 -3.056857 0.711745 0.997978 14 H 14 1.4430 1.100 -0.857867 -0.233590 1.767825 15 Br 15 2.0945 1.100 -1.478506 -1.528098 -0.281388 16 H 16 1.4430 1.100 1.159981 -1.192717 0.673555 17 O 17 1.7500 1.100 3.182114 0.978900 -0.444300 18 H 18 1.4430 1.100 3.560848 -1.551336 1.352192 19 H 19 1.4430 1.100 3.273461 -2.140400 -0.293390 20 H 20 1.4430 1.100 4.657042 -1.059931 0.030680 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000004 -0.000008 -0.000022 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= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1090 526. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 773 653. Error on total polarization charges = 0.00723 SCF Done: E(RB3LYP) = -3011.76929348 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 -0.000005285 0.000001656 0.000000234 2 6 -0.000000019 0.000001109 0.000002992 3 7 -0.000001084 0.000002067 -0.000005398 4 6 -0.000000850 -0.000001836 0.000008888 5 6 0.000003221 -0.000008793 -0.000008882 6 6 0.000004744 -0.000005153 -0.000000744 7 6 0.000001330 0.000003574 -0.000002324 8 6 0.000005959 0.000005730 0.000003271 9 6 0.000001519 0.000008289 -0.000002540 10 1 0.000001019 0.000011503 0.000003518 11 1 0.000003715 0.000015798 0.000002224 12 1 0.000005671 0.000004448 -0.000001945 13 1 0.000003665 -0.000010133 -0.000005061 14 1 0.000003858 -0.000009202 -0.000005185 15 35 -0.000008662 -0.000012094 0.000001689 16 1 -0.000002792 -0.000006881 -0.000000773 17 8 -0.000003181 0.000009264 0.000004475 18 1 0.000000918 -0.000005750 -0.000001062 19 1 -0.000009263 -0.000005700 0.000003447 20 1 -0.000004481 0.000002103 0.000003177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015798 RMS 0.000005605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005723 RMS 0.000000981 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= 4.16D-08 DEPred=-5.74D-09 R=-7.26D+00 Trust test=-7.26D+00 RLast= 1.63D-03 DXMaxT set to 7.97D-02 ITU= -1 -1 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00585 0.00839 0.01471 0.01560 Eigenvalues --- 0.01603 0.01777 0.02008 0.02046 0.02177 Eigenvalues --- 0.02268 0.02411 0.03779 0.03975 0.06722 Eigenvalues --- 0.07284 0.07486 0.11422 0.14054 0.14890 Eigenvalues --- 0.15849 0.15998 0.16000 0.16011 0.16088 Eigenvalues --- 0.16181 0.16493 0.17446 0.19828 0.21954 Eigenvalues --- 0.22182 0.23054 0.24066 0.26124 0.28613 Eigenvalues --- 0.30994 0.32746 0.33728 0.34028 0.34079 Eigenvalues --- 0.34389 0.34869 0.35201 0.35409 0.35524 Eigenvalues --- 0.36021 0.39065 0.41722 0.44505 0.45231 Eigenvalues --- 0.48181 0.53422 0.64468 0.97951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.86975767D-10. 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: 1.14290 -0.14290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84268 0.00000 -0.00000 0.00001 0.00000 2.84269 R2 2.07086 -0.00000 -0.00000 -0.00000 -0.00000 2.07086 R3 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 R4 2.05923 0.00000 -0.00000 0.00000 -0.00000 2.05923 R5 2.71336 0.00000 -0.00000 0.00000 0.00000 2.71336 R6 2.28595 0.00000 0.00000 0.00000 0.00000 2.28595 R7 2.53725 0.00001 0.00000 0.00001 0.00001 2.53726 R8 1.92286 -0.00000 -0.00000 -0.00000 -0.00000 1.92285 R9 2.85349 -0.00000 -0.00000 0.00000 -0.00000 2.85348 R10 2.65765 -0.00000 0.00000 -0.00001 -0.00000 2.65764 R11 2.80625 0.00000 0.00000 0.00001 0.00001 2.80626 R12 2.06923 -0.00000 -0.00000 0.00000 -0.00000 2.06922 R13 3.78539 -0.00000 0.00001 -0.00002 -0.00002 3.78538 R14 2.55368 0.00000 -0.00000 0.00000 -0.00000 2.55368 R15 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R16 2.70829 -0.00000 0.00000 -0.00001 -0.00000 2.70829 R17 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R18 2.60948 0.00000 -0.00000 0.00000 0.00000 2.60949 R19 2.05225 -0.00000 0.00000 -0.00000 -0.00000 2.05225 R20 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 A1 1.92896 -0.00000 -0.00000 0.00000 0.00000 1.92896 A2 1.92960 -0.00000 0.00000 -0.00001 -0.00001 1.92960 A3 1.89847 0.00000 -0.00000 0.00001 0.00000 1.89847 A4 1.88217 -0.00000 -0.00000 -0.00000 -0.00000 1.88217 A5 1.91289 0.00000 0.00000 0.00001 0.00001 1.91291 A6 1.91170 -0.00000 -0.00000 -0.00001 -0.00001 1.91169 A7 1.96941 0.00000 -0.00000 0.00000 0.00000 1.96941 A8 2.19334 -0.00000 -0.00000 -0.00000 -0.00000 2.19334 A9 2.12042 0.00000 0.00000 -0.00000 0.00000 2.12042 A10 2.25021 0.00000 0.00000 -0.00000 -0.00000 2.25021 A11 2.00709 -0.00000 -0.00000 -0.00000 -0.00001 2.00709 A12 2.02548 0.00000 0.00000 0.00000 0.00001 2.02549 A13 2.02547 -0.00000 -0.00000 -0.00000 -0.00001 2.02546 A14 2.17570 0.00000 -0.00000 0.00000 -0.00000 2.17570 A15 2.08157 0.00000 0.00000 0.00000 0.00001 2.08158 A16 2.03741 -0.00000 -0.00000 -0.00000 -0.00001 2.03740 A17 1.91985 -0.00000 0.00002 -0.00001 0.00001 1.91986 A18 1.89154 0.00000 -0.00001 0.00000 -0.00001 1.89153 A19 1.92443 0.00000 0.00000 -0.00000 0.00000 1.92443 A20 1.86366 -0.00000 -0.00001 0.00000 -0.00001 1.86366 A21 1.81217 0.00000 0.00000 0.00001 0.00001 1.81219 A22 2.11611 -0.00000 0.00000 -0.00000 -0.00000 2.11611 A23 2.03095 0.00000 -0.00000 0.00000 -0.00000 2.03095 A24 2.13599 0.00000 0.00000 -0.00000 0.00000 2.13599 A25 2.08382 0.00000 0.00000 0.00000 0.00000 2.08383 A26 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11461 A27 2.08475 -0.00000 -0.00000 0.00000 -0.00000 2.08475 A28 2.16299 0.00000 -0.00000 0.00000 -0.00000 2.16298 A29 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06245 A30 2.05774 -0.00000 0.00000 0.00000 0.00000 2.05774 A31 2.08422 -0.00000 -0.00000 -0.00000 -0.00000 2.08422 A32 2.08804 0.00000 -0.00000 0.00000 -0.00000 2.08803 A33 2.11088 -0.00000 0.00000 -0.00000 0.00000 2.11088 D1 -1.03051 0.00000 0.00002 0.00007 0.00009 -1.03042 D2 2.10439 0.00000 0.00002 0.00008 0.00009 2.10448 D3 1.05210 0.00000 0.00002 0.00006 0.00008 1.05218 D4 -2.09619 0.00000 0.00002 0.00007 0.00009 -2.09610 D5 -3.13133 -0.00000 0.00002 0.00005 0.00007 -3.13126 D6 0.00356 -0.00000 0.00001 0.00006 0.00007 0.00364 D7 3.13218 0.00000 -0.00005 0.00005 0.00001 3.13218 D8 -0.04139 -0.00000 -0.00004 0.00001 -0.00003 -0.04142 D9 -0.00304 0.00000 -0.00005 0.00005 0.00000 -0.00303 D10 3.10658 -0.00000 -0.00004 0.00001 -0.00003 3.10655 D11 -3.07359 -0.00000 -0.00005 -0.00005 -0.00010 -3.07369 D12 0.03570 -0.00000 -0.00005 -0.00006 -0.00011 0.03559 D13 0.10026 -0.00000 -0.00005 -0.00001 -0.00006 0.10020 D14 -3.07364 -0.00000 -0.00005 -0.00002 -0.00007 -3.07371 D15 3.13257 -0.00000 -0.00004 -0.00000 -0.00005 3.13252 D16 0.92330 0.00000 -0.00006 0.00001 -0.00005 0.92325 D17 -1.04700 -0.00000 -0.00007 -0.00000 -0.00007 -1.04706 D18 0.02144 -0.00000 -0.00004 0.00000 -0.00004 0.02140 D19 -2.18783 0.00000 -0.00006 0.00002 -0.00004 -2.18787 D20 2.12505 -0.00000 -0.00007 0.00001 -0.00006 2.12500 D21 -3.12514 0.00000 0.00004 0.00002 0.00006 -3.12508 D22 0.02726 0.00000 0.00002 0.00000 0.00003 0.02729 D23 -0.01682 0.00000 0.00004 0.00001 0.00005 -0.01677 D24 3.13558 0.00000 0.00002 -0.00001 0.00002 3.13560 D25 -0.02095 -0.00000 0.00003 -0.00003 -0.00000 -0.02095 D26 3.13748 -0.00000 0.00002 -0.00001 0.00000 3.13748 D27 2.18605 -0.00000 0.00005 -0.00005 0.00001 2.18606 D28 -0.93871 -0.00000 0.00004 -0.00003 0.00001 -0.93869 D29 -2.13929 -0.00000 0.00005 -0.00004 0.00002 -2.13927 D30 1.01913 0.00000 0.00004 -0.00002 0.00003 1.01916 D31 0.01522 0.00000 -0.00001 0.00004 0.00003 0.01525 D32 -3.12988 0.00000 -0.00001 0.00003 0.00002 -3.12986 D33 3.13896 0.00000 0.00000 0.00002 0.00002 3.13898 D34 -0.00615 0.00000 0.00000 0.00001 0.00002 -0.00613 D35 -0.00997 -0.00000 0.00000 -0.00002 -0.00002 -0.00998 D36 3.12702 0.00000 0.00000 0.00003 0.00003 3.12705 D37 3.13508 -0.00000 0.00001 -0.00002 -0.00001 3.13507 D38 -0.01112 0.00000 0.00001 0.00003 0.00004 -0.01108 D39 0.01092 -0.00000 -0.00002 -0.00001 -0.00002 0.01090 D40 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14156 D41 -3.12608 -0.00000 -0.00002 -0.00005 -0.00007 -3.12615 D42 0.00456 -0.00000 -0.00001 -0.00003 -0.00004 0.00452 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-5.577413D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4358 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2097 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3427 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0175 -DE/DX = 0.0 ! ! R9 R(4,5) 1.51 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4064 -DE/DX = 0.0 ! ! R11 R(5,6) 1.485 -DE/DX = 0.0 ! ! R12 R(5,14) 1.095 -DE/DX = 0.0 ! ! R13 R(5,15) 2.0031 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3513 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0842 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4332 -DE/DX = 0.0 ! ! R17 R(7,12) 1.0837 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3809 -DE/DX = 0.0 ! ! R19 R(8,11) 1.086 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0789 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.5212 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.558 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.7744 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.8405 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.6007 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.5323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8388 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.6692 -DE/DX = 0.0 ! ! A9 A(3,2,17) 121.4909 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.9273 -DE/DX = 0.0 ! ! A11 A(2,3,16) 114.998 -DE/DX = 0.0 ! ! A12 A(4,3,16) 116.0517 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.0508 -DE/DX = 0.0 ! ! A14 A(3,4,9) 124.6587 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.2652 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.7348 -DE/DX = 0.0 ! ! A17 A(4,5,14) 109.9993 -DE/DX = 0.0 ! ! A18 A(4,5,15) 108.3771 -DE/DX = 0.0 ! ! A19 A(6,5,14) 110.2615 -DE/DX = 0.0 ! ! A20 A(6,5,15) 106.7801 -DE/DX = 0.0 ! ! A21 A(14,5,15) 103.8299 -DE/DX = 0.0 ! ! A22 A(5,6,7) 121.2444 -DE/DX = 0.0 ! ! A23 A(5,6,13) 116.3651 -DE/DX = 0.0 ! ! A24 A(7,6,13) 122.3832 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.3943 -DE/DX = 0.0 ! ! A26 A(6,7,12) 121.1581 -DE/DX = 0.0 ! ! A27 A(8,7,12) 119.4474 -DE/DX = 0.0 ! ! A28 A(7,8,9) 123.9299 -DE/DX = 0.0 ! ! A29 A(7,8,11) 118.1696 -DE/DX = 0.0 ! ! A30 A(9,8,11) 117.9 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.4171 -DE/DX = 0.0 ! ! A32 A(4,9,10) 119.6356 -DE/DX = 0.0 ! ! A33 A(8,9,10) 120.9443 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -59.0437 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 120.5728 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.2808 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -120.1027 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -179.4123 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 0.2042 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.4607 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -2.3715 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -0.174 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 177.9939 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -176.104 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 2.0452 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 5.7443 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) -176.1065 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.4831 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 52.9014 -DE/DX = 0.0 ! ! D17 D(3,4,5,15) -59.9885 -DE/DX = 0.0 ! ! D18 D(9,4,5,6) 1.2283 -DE/DX = 0.0 ! ! D19 D(9,4,5,14) -125.3535 -DE/DX = 0.0 ! ! D20 D(9,4,5,15) 121.7566 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) -179.0576 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 1.5617 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) -0.9637 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 179.6556 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -1.2003 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 179.7642 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) 125.2517 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) -53.7839 -DE/DX = 0.0 ! ! D29 D(15,5,6,7) -122.5723 -DE/DX = 0.0 ! ! D30 D(15,5,6,13) 58.3921 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.8723 -DE/DX = 0.0 ! ! D32 D(5,6,7,12) -179.3289 -DE/DX = 0.0 ! ! D33 D(13,6,7,8) 179.8491 -DE/DX = 0.0 ! ! D34 D(13,6,7,12) -0.3521 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -0.5711 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) 179.1651 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) 179.6266 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -0.6372 -DE/DX = 0.0 ! ! D39 D(7,8,9,4) 0.6256 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) 179.998 -DE/DX = 0.0 ! ! D41 D(11,8,9,4) -179.1112 -DE/DX = 0.0 ! ! D42 D(11,8,9,10) 0.2611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008956 0.062991 0.005867 2 6 0 0.008745 -0.035446 1.506925 3 7 0 1.331166 -0.026655 2.066192 4 6 0 1.702527 -0.088540 3.354983 5 6 0 3.183116 0.033916 3.625094 6 6 0 3.609636 -0.020644 5.046482 7 6 0 2.707616 -0.148622 6.044543 8 6 0 1.314470 -0.252241 5.724585 9 6 0 0.814590 -0.218737 4.437796 10 1 0 -0.245026 -0.301048 4.251920 11 1 0 0.608117 -0.368253 6.541292 12 1 0 3.019589 -0.177483 7.082002 13 1 0 4.674243 0.063878 5.233285 14 1 0 3.578083 0.935311 3.145005 15 35 0 4.123095 -1.462243 2.681411 16 1 0 2.086050 0.005724 1.384671 17 8 0 -0.973715 -0.108656 2.208867 18 1 0 0.506442 0.983909 -0.318652 19 1 0 0.547918 -0.783075 -0.435172 20 1 0 -1.022413 0.061209 -0.345858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504282 0.000000 3 N 2.449738 1.435846 0.000000 4 C 3.756025 2.507396 1.342654 0.000000 5 C 4.814036 3.816816 2.421479 1.510000 0.000000 6 C 6.195135 5.049267 3.751478 2.550067 1.485005 7 C 6.617641 5.280786 4.211504 2.871855 2.472480 8 C 5.874307 4.420472 3.665379 2.406740 2.825170 9 C 4.513359 3.045158 2.434799 1.406366 2.516790 10 H 4.269192 2.769466 2.708704 2.154674 3.501038 11 H 6.576987 5.080833 4.545988 3.380612 3.911083 12 H 7.693726 6.337731 5.294512 3.953888 3.467224 13 H 7.006484 5.971809 4.605957 3.518856 2.193317 14 H 4.832576 4.045472 2.671675 2.147107 1.094987 15 Br 5.139165 4.510325 3.199105 2.863548 2.003145 16 H 2.493733 2.081307 1.017531 2.009504 2.494763 17 O 2.418330 1.209674 2.310748 2.911401 4.393776 18 H 1.095853 2.149306 2.718252 4.009534 4.860062 19 H 1.095821 2.149743 2.728089 4.022533 4.908920 20 H 1.089695 2.122601 3.371208 4.598255 5.784089 6 7 8 9 10 6 C 0.000000 7 C 1.351349 0.000000 8 C 2.404423 1.433167 0.000000 9 C 2.867407 2.483969 1.380880 0.000000 10 H 3.945678 3.457576 2.145496 1.078940 0.000000 11 H 3.371113 2.168616 1.086003 2.118887 2.444094 12 H 2.125110 1.083734 2.180734 3.443188 4.322307 13 H 1.084172 2.137971 3.410189 3.950898 5.029460 14 H 2.128489 3.215579 3.631592 3.261905 4.167734 15 Br 2.816986 3.878123 4.314323 3.946821 4.784908 16 H 3.966216 4.703677 4.415511 3.314900 3.707983 17 O 5.391374 5.316598 4.197223 2.859768 2.177628 18 H 6.278822 6.827741 6.221068 4.915802 4.806864 19 H 6.324867 6.859558 6.229927 4.912780 4.778069 20 H 7.109143 7.402323 6.512262 5.131890 4.677085 11 12 13 14 15 11 H 0.000000 12 H 2.478700 0.000000 13 H 4.293134 2.492768 0.000000 14 H 4.696248 4.129185 2.514335 0.000000 15 Br 5.333907 4.715244 3.024049 2.502043 0.000000 16 H 5.377256 5.776213 4.638314 2.487783 2.825953 17 O 4.619468 6.300686 6.409080 4.762886 5.294617 18 H 6.992676 7.901545 7.002930 4.629714 5.297566 19 H 6.989045 7.936233 7.062244 4.995238 4.791267 20 H 7.090551 8.459779 7.973628 5.840782 6.161292 16 17 18 19 20 16 H 0.000000 17 O 3.170891 0.000000 18 H 2.520579 3.126167 0.000000 19 H 2.509956 3.124284 1.771307 0.000000 20 H 3.558139 2.560830 1.785921 1.785142 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 3.622681 -1.282187 0.291706 2 6 0 2.779828 -0.069545 0.005410 3 7 0 1.395201 -0.263412 0.332331 4 6 0 0.372537 0.598987 0.217667 5 6 0 -0.961689 0.118179 0.736090 6 6 0 -2.100936 1.064533 0.627596 7 6 0 -1.936925 2.302719 0.111709 8 6 0 -0.643232 2.703927 -0.356648 9 6 0 0.478062 1.899521 -0.307061 10 1 0 1.429800 2.251182 -0.673996 11 1 0 -0.536963 3.698310 -0.780101 12 1 0 -2.767018 2.996056 0.043093 13 1 0 -3.056857 0.711745 0.997978 14 1 0 -0.857867 -0.233590 1.767825 15 35 0 -1.478506 -1.528098 -0.281388 16 1 0 1.159981 -1.192717 0.673555 17 8 0 3.182114 0.978900 -0.444300 18 1 0 3.560848 -1.551336 1.352192 19 1 0 3.273461 -2.140400 -0.293390 20 1 0 4.657042 -1.059931 0.030680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0159655 0.6046371 0.3993115 ********************************************************************** 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 -- -482.94731 -61.90898 -56.43012 -56.42560 -56.42537 Alpha occ. eigenvalues -- -19.18175 -14.44436 -10.35044 -10.33486 -10.30745 Alpha occ. eigenvalues -- -10.27308 -10.26175 -10.24238 -10.24053 -10.21278 Alpha occ. eigenvalues -- -8.61966 -6.57487 -6.56006 -6.55955 -2.69012 Alpha occ. eigenvalues -- -2.68618 -2.68574 -2.67396 -2.67395 -1.09989 Alpha occ. eigenvalues -- -1.01427 -0.91101 -0.84397 -0.81609 -0.77740 Alpha occ. eigenvalues -- -0.75359 -0.68490 -0.67704 -0.61823 -0.59638 Alpha occ. eigenvalues -- -0.54824 -0.52706 -0.50858 -0.49983 -0.49042 Alpha occ. eigenvalues -- -0.47815 -0.46329 -0.45451 -0.42691 -0.42042 Alpha occ. eigenvalues -- -0.41153 -0.40276 -0.38147 -0.36908 -0.31776 Alpha occ. eigenvalues -- -0.31472 -0.30585 -0.28655 Alpha virt. eigenvalues -- -0.15975 -0.05687 -0.04027 -0.00610 0.05235 Alpha virt. eigenvalues -- 0.06658 0.08621 0.11103 0.12018 0.12887 Alpha virt. eigenvalues -- 0.13608 0.14331 0.15837 0.16765 0.17654 Alpha virt. eigenvalues -- 0.19842 0.22030 0.22852 0.25235 0.26487 Alpha virt. eigenvalues -- 0.29175 0.29744 0.32381 0.36783 0.39214 Alpha virt. eigenvalues -- 0.41888 0.42344 0.43708 0.44761 0.47258 Alpha virt. eigenvalues -- 0.47403 0.48026 0.48575 0.49872 0.50251 Alpha virt. eigenvalues -- 0.51879 0.52828 0.54239 0.55262 0.55492 Alpha virt. eigenvalues -- 0.57338 0.57987 0.58698 0.59868 0.61127 Alpha virt. eigenvalues -- 0.63497 0.65288 0.68298 0.70484 0.72395 Alpha virt. eigenvalues -- 0.76964 0.78066 0.78895 0.80473 0.81518 Alpha virt. eigenvalues -- 0.82160 0.83657 0.84713 0.85703 0.87276 Alpha virt. eigenvalues -- 0.88693 0.90038 0.91221 0.91529 0.93694 Alpha virt. eigenvalues -- 0.94536 0.97088 0.98528 1.00619 1.04057 Alpha virt. eigenvalues -- 1.06727 1.11768 1.18344 1.20585 1.21821 Alpha virt. eigenvalues -- 1.24816 1.26363 1.29912 1.34240 1.34579 Alpha virt. eigenvalues -- 1.39247 1.41358 1.43403 1.43890 1.44530 Alpha virt. eigenvalues -- 1.48811 1.53818 1.56908 1.60945 1.64840 Alpha virt. eigenvalues -- 1.69190 1.73779 1.74674 1.75490 1.77492 Alpha virt. eigenvalues -- 1.81238 1.83144 1.86943 1.87543 1.89792 Alpha virt. eigenvalues -- 1.90675 1.93688 1.96329 2.00083 2.02512 Alpha virt. eigenvalues -- 2.06167 2.08059 2.09405 2.13604 2.15622 Alpha virt. eigenvalues -- 2.17042 2.19879 2.25329 2.28121 2.31693 Alpha virt. eigenvalues -- 2.32303 2.35110 2.40655 2.45740 2.48542 Alpha virt. eigenvalues -- 2.54037 2.54539 2.60538 2.62732 2.62902 Alpha virt. eigenvalues -- 2.68555 2.69327 2.76485 2.87930 2.92565 Alpha virt. eigenvalues -- 2.94724 3.20684 3.27846 3.96568 4.02446 Alpha virt. eigenvalues -- 4.05184 4.09571 4.12164 4.18186 4.29242 Alpha virt. eigenvalues -- 4.33474 4.45062 4.65701 8.60336 73.33684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274931 0.372753 -0.110402 0.004819 -0.000319 0.000001 2 C 0.372753 4.320897 0.181616 -0.023736 0.002890 -0.000029 3 N -0.110402 0.181616 7.176637 0.320698 -0.059307 0.004810 4 C 0.004819 -0.023736 0.320698 4.596375 0.308788 -0.019120 5 C -0.000319 0.002890 -0.059307 0.308788 5.276578 0.329067 6 C 0.000001 -0.000029 0.004810 -0.019120 0.329067 4.925241 7 C 0.000000 -0.000003 0.000212 -0.024309 -0.029362 0.599420 8 C 0.000006 0.000442 0.004529 0.008775 -0.042411 -0.011468 9 C 0.000415 -0.002107 -0.057512 0.516466 -0.039707 -0.035508 10 H 0.000414 0.001012 -0.010673 -0.034508 0.004640 -0.000342 11 H -0.000000 -0.000002 -0.000100 0.004111 0.000261 0.004905 12 H 0.000000 0.000000 0.000002 -0.000135 0.005230 -0.039072 13 H -0.000000 0.000000 -0.000070 0.003124 -0.041712 0.366374 14 H 0.000005 -0.000117 -0.005849 -0.028200 0.353566 -0.028297 15 Br -0.000085 0.000216 -0.014775 -0.042776 0.246660 -0.042238 16 H 0.002496 -0.012623 0.295092 -0.034133 -0.005799 0.000487 17 O -0.065926 0.601700 -0.086210 -0.006574 0.000054 0.000001 18 H 0.357270 -0.022533 0.001516 -0.000024 0.000010 -0.000000 19 H 0.356786 -0.022192 0.001446 -0.000025 0.000002 -0.000000 20 H 0.362812 -0.022498 0.004586 -0.000108 0.000002 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000006 0.000415 0.000414 -0.000000 0.000000 2 C -0.000003 0.000442 -0.002107 0.001012 -0.000002 0.000000 3 N 0.000212 0.004529 -0.057512 -0.010673 -0.000100 0.000002 4 C -0.024309 0.008775 0.516466 -0.034508 0.004111 -0.000135 5 C -0.029362 -0.042411 -0.039707 0.004640 0.000261 0.005230 6 C 0.599420 -0.011468 -0.035508 -0.000342 0.004905 -0.039072 7 C 4.814193 0.454366 -0.040700 0.004002 -0.036010 0.372440 8 C 0.454366 4.886000 0.492191 -0.033298 0.364021 -0.037415 9 C -0.040700 0.492191 4.967283 0.353327 -0.035504 0.004429 10 H 0.004002 -0.033298 0.353327 0.465274 -0.004934 -0.000065 11 H -0.036010 0.364021 -0.035504 -0.004934 0.479250 -0.004414 12 H 0.372440 -0.037415 0.004429 -0.000065 -0.004414 0.494186 13 H -0.025766 0.004031 0.000303 0.000007 -0.000121 -0.004622 14 H 0.001160 -0.000056 0.002658 -0.000085 0.000008 -0.000114 15 Br 0.002250 -0.001484 0.005586 -0.000064 -0.000005 -0.000156 16 H -0.000057 0.000000 0.003832 -0.000191 0.000003 -0.000000 17 O -0.000006 0.001054 -0.006561 0.022928 0.000001 0.000000 18 H 0.000000 -0.000000 -0.000020 -0.000011 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000018 -0.000014 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000005 -0.000085 0.002496 -0.065926 0.357270 2 C 0.000000 -0.000117 0.000216 -0.012623 0.601700 -0.022533 3 N -0.000070 -0.005849 -0.014775 0.295092 -0.086210 0.001516 4 C 0.003124 -0.028200 -0.042776 -0.034133 -0.006574 -0.000024 5 C -0.041712 0.353566 0.246660 -0.005799 0.000054 0.000010 6 C 0.366374 -0.028297 -0.042238 0.000487 0.000001 -0.000000 7 C -0.025766 0.001160 0.002250 -0.000057 -0.000006 0.000000 8 C 0.004031 -0.000056 -0.001484 0.000000 0.001054 -0.000000 9 C 0.000303 0.002658 0.005586 0.003832 -0.006561 -0.000020 10 H 0.000007 -0.000085 -0.000064 -0.000191 0.022928 -0.000011 11 H -0.000121 0.000008 -0.000005 0.000003 0.000001 0.000000 12 H -0.004622 -0.000114 -0.000156 -0.000000 0.000000 -0.000000 13 H 0.470686 -0.002024 -0.000217 -0.000005 -0.000000 0.000000 14 H -0.002024 0.439480 -0.032324 0.001001 0.000002 -0.000002 15 Br -0.000217 -0.032324 34.877577 0.014110 -0.000006 0.000001 16 H -0.000005 0.001001 0.014110 0.327415 0.002544 0.000580 17 O -0.000000 0.000002 -0.000006 0.002544 7.977569 0.001013 18 H 0.000000 -0.000002 0.000001 0.000580 0.001013 0.482492 19 H 0.000000 0.000001 0.000047 0.000741 0.001000 -0.022699 20 H 0.000000 0.000000 -0.000000 -0.000129 0.002111 -0.017915 19 20 1 C 0.356786 0.362812 2 C -0.022192 -0.022498 3 N 0.001446 0.004586 4 C -0.000025 -0.000108 5 C 0.000002 0.000002 6 C -0.000000 -0.000000 7 C 0.000000 -0.000000 8 C -0.000000 -0.000000 9 C -0.000018 -0.000001 10 H -0.000014 0.000002 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H 0.000001 0.000000 15 Br 0.000047 -0.000000 16 H 0.000741 -0.000129 17 O 0.001000 0.002111 18 H -0.022699 -0.017915 19 H 0.482155 -0.017846 20 H -0.017846 0.476817 Mulliken charges: 1 1 C -0.555977 2 C 0.624312 3 N -0.646246 4 C 0.450492 5 C -0.309131 6 C -0.054235 7 C -0.091830 8 C -0.089283 9 C -0.128852 10 H 0.232579 11 H 0.228530 12 H 0.209706 13 H 0.230013 14 H 0.299189 15 Br -0.012317 16 H 0.404638 17 O -0.444695 18 H 0.220323 19 H 0.220616 20 H 0.212166 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097129 2 C 0.624312 3 N -0.241608 4 C 0.450492 5 C -0.009942 6 C 0.175778 7 C 0.117876 8 C 0.139247 9 C 0.103727 15 Br -0.012317 17 O -0.444695 Electronic spatial extent (au): = 2585.7969 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7909 Y= 1.6267 Z= 3.1093 Tot= 3.5971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1967 YY= -53.5763 ZZ= -70.1703 XY= -16.8644 XZ= 1.1364 YZ= -2.8144 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1177 YY= 6.7381 ZZ= -9.8558 XY= -16.8644 XZ= 1.1364 YZ= -2.8144 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.2430 YYY= -2.2851 ZZZ= -1.8284 XYY= -25.0475 XXY= -34.2682 XXZ= 16.3009 XZZ= -10.9795 YZZ= -18.7691 YYZ= -14.8417 XYZ= -2.6822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1686.5081 YYYY= -861.0542 ZZZZ= -146.6858 XXXY= -93.3131 XXXZ= 27.5661 YYYX= 10.3787 YYYZ= -21.3737 ZZZX= 8.9084 ZZZY= 4.3448 XXYY= -429.5190 XXZZ= -326.7895 YYZZ= -198.4264 XXYZ= 11.1717 YYXZ= 16.5737 ZZXY= 22.8333 N-N= 8.545881069706D+02 E-N=-8.846260338001D+03 KE= 2.991751780005D+03 B after Tr= -0.037928 0.158715 -0.010570 Rot= 0.999695 -0.015671 -0.004028 -0.018638 Ang= -2.83 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,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 Br,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=1.50428242 B2=1.43584599 B3=1.34265422 B4=1.50999968 B5=1.48500545 B6=1.35134863 B7=1.4331671 B8=1.40636607 B9=1.07894008 B10=1.08600336 B11=1.08373392 B12=1.08417188 B13=1.09498684 B14=2.00314475 B15=1.01753145 B16=1.20967438 B17=1.09585342 B18=1.09582071 B19=1.08969525 A1=112.83878386 A2=128.92732112 A3=116.05076876 A4=116.73483943 A5=121.24439157 A6=119.39425667 A7=119.26519687 A8=119.63564038 A9=117.89997971 A10=121.15809005 A11=122.38316347 A12=110.26147181 A13=106.78010866 A14=116.05171048 A15=121.4909034 A16=110.52120163 A17=110.55801328 A18=108.77436805 D1=179.46065302 D2=-176.10395188 D3=179.48310723 D4=-1.20026331 D5=0.8723097 D6=1.22825607 D7=179.65561661 D8=-179.11124966 D9=-179.32888115 D10=179.84905272 D11=125.25167564 D12=-122.57234755 D13=5.74432678 D14=-0.17397473 D15=-59.04372953 D16=60.28084255 D17=-179.41225239 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\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) ortho brominated arenium acetanilide in wat er\\1,1\C,0.008955961,0.0629910153,0.0058665374\C,0.0087453235,-0.0354 464114,1.506924707\N,1.3311658437,-0.026655234,2.0661924456\C,1.702526 8929,-0.0885397833,3.354983209\C,3.1831158518,0.033916479,3.6250940046 \C,3.6096358441,-0.0206440982,5.0464824181\C,2.7076164105,-0.148622065 6,6.0445433853\C,1.3144697711,-0.2522413449,5.7245849279\C,0.814590128 2,-0.2187366905,4.4377955605\H,-0.2450261607,-0.3010483579,4.251919779 1\H,0.6081172273,-0.3682528543,6.5412921667\H,3.0195885409,-0.17748336 17,7.0820016351\H,4.6742434534,0.0638782602,5.2332852013\H,3.578082578 4,0.9353106998,3.1450045078\Br,4.1230945381,-1.4622425732,2.6814112962 \H,2.0860502636,0.0057238243,1.3846710833\O,-0.9737153132,-0.108656390 5,2.2088673773\H,0.5064423127,0.9839089122,-0.3186519819\H,0.547918425 6,-0.7830749476,-0.4351718628\H,-1.0224131422,0.0612089908,-0.34585825 4\\Version=ES64L-G16RevC.01\State=1-A\HF=-3011.7692935\RMSD=3.252e-09\ RMSF=5.605e-06\Dipole=0.2967304,1.2732174,0.5419556\Quadrupole=-7.8241 681,-8.1107179,15.9348859,1.0127648,3.5807533,-0.2716939\PG=C01 [X(C8H 9Br1N1O1)]\\@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 1 hours 20 minutes 5.2 seconds. Elapsed time: 0 days 0 hours 6 minutes 49.8 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:14:33 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-13362/556783/Gau-15841.chk" ---------------------------------------------------------- C8H9ONBr(+1) ortho brominated arenium acetanilide in water ---------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.008955961,0.0629910153,0.0058665374 C,0,0.0087453235,-0.0354464114,1.506924707 N,0,1.3311658437,-0.026655234,2.0661924456 C,0,1.7025268929,-0.0885397833,3.354983209 C,0,3.1831158518,0.033916479,3.6250940046 C,0,3.6096358441,-0.0206440982,5.0464824181 C,0,2.7076164105,-0.1486220656,6.0445433853 C,0,1.3144697711,-0.2522413449,5.7245849279 C,0,0.8145901282,-0.2187366905,4.4377955605 H,0,-0.2450261607,-0.3010483579,4.2519197791 H,0,0.6081172273,-0.3682528543,6.5412921667 H,0,3.0195885409,-0.1774833617,7.0820016351 H,0,4.6742434534,0.0638782602,5.2332852013 H,0,3.5780825784,0.9353106998,3.1450045078 Br,0,4.1230945381,-1.4622425732,2.6814112962 H,0,2.0860502636,0.0057238243,1.3846710833 O,0,-0.9737153132,-0.1086563905,2.2088673773 H,0,0.5064423127,0.9839089122,-0.3186519819 H,0,0.5479184256,-0.7830749476,-0.4351718628 H,0,-1.0224131422,0.0612089908,-0.345858254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4358 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.2097 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3427 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0175 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.51 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4064 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.485 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.095 calculate D2E/DX2 analytically ! ! R13 R(5,15) 2.0031 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3513 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4332 calculate D2E/DX2 analytically ! ! R17 R(7,12) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.3809 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.086 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0789 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.5212 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.558 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 108.7744 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.8405 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.6007 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.5323 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8388 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 125.6692 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 121.4909 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 128.9273 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 114.998 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 116.0517 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.0508 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 124.6587 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.2652 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.7348 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 109.9993 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 108.3771 calculate D2E/DX2 analytically ! ! A19 A(6,5,14) 110.2615 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 106.7801 calculate D2E/DX2 analytically ! ! A21 A(14,5,15) 103.8299 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 121.2444 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 116.3651 calculate D2E/DX2 analytically ! ! A24 A(7,6,13) 122.3832 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 119.3943 calculate D2E/DX2 analytically ! ! A26 A(6,7,12) 121.1581 calculate D2E/DX2 analytically ! ! A27 A(8,7,12) 119.4474 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 123.9299 calculate D2E/DX2 analytically ! ! A29 A(7,8,11) 118.1696 calculate D2E/DX2 analytically ! ! A30 A(9,8,11) 117.9 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 119.4171 calculate D2E/DX2 analytically ! ! A32 A(4,9,10) 119.6356 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 120.9443 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -59.0437 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,17) 120.5728 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 60.2808 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -120.1027 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -179.4123 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,17) 0.2042 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.4607 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -2.3715 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) -0.174 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 177.9939 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -176.104 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 2.0452 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,5) 5.7443 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,9) -176.1065 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.4831 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,14) 52.9014 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,15) -59.9885 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,6) 1.2283 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,14) -125.3535 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,15) 121.7566 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,8) -179.0576 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,10) 1.5617 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,8) -0.9637 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,10) 179.6556 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -1.2003 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) 179.7642 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,7) 125.2517 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,13) -53.7839 calculate D2E/DX2 analytically ! ! D29 D(15,5,6,7) -122.5723 calculate D2E/DX2 analytically ! ! D30 D(15,5,6,13) 58.3921 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.8723 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,12) -179.3289 calculate D2E/DX2 analytically ! ! D33 D(13,6,7,8) 179.8491 calculate D2E/DX2 analytically ! ! D34 D(13,6,7,12) -0.3521 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,9) -0.5711 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,11) 179.1651 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,9) 179.6266 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,11) -0.6372 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,4) 0.6256 calculate D2E/DX2 analytically ! ! D40 D(7,8,9,10) 179.998 calculate D2E/DX2 analytically ! ! D41 D(11,8,9,4) -179.1112 calculate D2E/DX2 analytically ! ! D42 D(11,8,9,10) 0.2611 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 0.008956 0.062991 0.005867 2 6 0 0.008745 -0.035446 1.506925 3 7 0 1.331166 -0.026655 2.066192 4 6 0 1.702527 -0.088540 3.354983 5 6 0 3.183116 0.033916 3.625094 6 6 0 3.609636 -0.020644 5.046482 7 6 0 2.707616 -0.148622 6.044543 8 6 0 1.314470 -0.252241 5.724585 9 6 0 0.814590 -0.218737 4.437796 10 1 0 -0.245026 -0.301048 4.251920 11 1 0 0.608117 -0.368253 6.541292 12 1 0 3.019589 -0.177483 7.082002 13 1 0 4.674243 0.063878 5.233285 14 1 0 3.578083 0.935311 3.145005 15 35 0 4.123095 -1.462243 2.681411 16 1 0 2.086050 0.005724 1.384671 17 8 0 -0.973715 -0.108656 2.208867 18 1 0 0.506442 0.983909 -0.318652 19 1 0 0.547918 -0.783075 -0.435172 20 1 0 -1.022413 0.061209 -0.345858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504282 0.000000 3 N 2.449738 1.435846 0.000000 4 C 3.756025 2.507396 1.342654 0.000000 5 C 4.814036 3.816816 2.421479 1.510000 0.000000 6 C 6.195135 5.049267 3.751478 2.550067 1.485005 7 C 6.617641 5.280786 4.211504 2.871855 2.472480 8 C 5.874307 4.420472 3.665379 2.406740 2.825170 9 C 4.513359 3.045158 2.434799 1.406366 2.516790 10 H 4.269192 2.769466 2.708704 2.154674 3.501038 11 H 6.576987 5.080833 4.545988 3.380612 3.911083 12 H 7.693726 6.337731 5.294512 3.953888 3.467224 13 H 7.006484 5.971809 4.605957 3.518856 2.193317 14 H 4.832576 4.045472 2.671675 2.147107 1.094987 15 Br 5.139165 4.510325 3.199105 2.863548 2.003145 16 H 2.493733 2.081307 1.017531 2.009504 2.494763 17 O 2.418330 1.209674 2.310748 2.911401 4.393776 18 H 1.095853 2.149306 2.718252 4.009534 4.860062 19 H 1.095821 2.149743 2.728089 4.022533 4.908920 20 H 1.089695 2.122601 3.371208 4.598255 5.784089 6 7 8 9 10 6 C 0.000000 7 C 1.351349 0.000000 8 C 2.404423 1.433167 0.000000 9 C 2.867407 2.483969 1.380880 0.000000 10 H 3.945678 3.457576 2.145496 1.078940 0.000000 11 H 3.371113 2.168616 1.086003 2.118887 2.444094 12 H 2.125110 1.083734 2.180734 3.443188 4.322307 13 H 1.084172 2.137971 3.410189 3.950898 5.029460 14 H 2.128489 3.215579 3.631592 3.261905 4.167734 15 Br 2.816986 3.878123 4.314323 3.946821 4.784908 16 H 3.966216 4.703677 4.415511 3.314900 3.707983 17 O 5.391374 5.316598 4.197223 2.859768 2.177628 18 H 6.278822 6.827741 6.221068 4.915802 4.806864 19 H 6.324867 6.859558 6.229927 4.912780 4.778069 20 H 7.109143 7.402323 6.512262 5.131890 4.677085 11 12 13 14 15 11 H 0.000000 12 H 2.478700 0.000000 13 H 4.293134 2.492768 0.000000 14 H 4.696248 4.129185 2.514335 0.000000 15 Br 5.333907 4.715244 3.024049 2.502043 0.000000 16 H 5.377256 5.776213 4.638314 2.487783 2.825953 17 O 4.619468 6.300686 6.409080 4.762886 5.294617 18 H 6.992676 7.901545 7.002930 4.629714 5.297566 19 H 6.989045 7.936233 7.062244 4.995238 4.791267 20 H 7.090551 8.459779 7.973628 5.840782 6.161292 16 17 18 19 20 16 H 0.000000 17 O 3.170891 0.000000 18 H 2.520579 3.126167 0.000000 19 H 2.509956 3.124284 1.771307 0.000000 20 H 3.558139 2.560830 1.785921 1.785142 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 3.622681 -1.282187 0.291706 2 6 0 2.779828 -0.069545 0.005410 3 7 0 1.395201 -0.263412 0.332331 4 6 0 0.372537 0.598987 0.217667 5 6 0 -0.961689 0.118179 0.736090 6 6 0 -2.100936 1.064533 0.627596 7 6 0 -1.936925 2.302719 0.111709 8 6 0 -0.643232 2.703927 -0.356648 9 6 0 0.478062 1.899521 -0.307061 10 1 0 1.429800 2.251182 -0.673996 11 1 0 -0.536963 3.698310 -0.780101 12 1 0 -2.767018 2.996056 0.043093 13 1 0 -3.056857 0.711745 0.997978 14 1 0 -0.857867 -0.233590 1.767825 15 35 0 -1.478506 -1.528098 -0.281388 16 1 0 1.159981 -1.192717 0.673555 17 8 0 3.182114 0.978900 -0.444300 18 1 0 3.560848 -1.551336 1.352192 19 1 0 3.273461 -2.140400 -0.293390 20 1 0 4.657042 -1.059931 0.030680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0159655 0.6046371 0.3993115 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 854.5881069706 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 3.622681 -1.282187 0.291706 2 C 2 1.9255 1.100 2.779828 -0.069545 0.005410 3 N 3 1.8300 1.100 1.395201 -0.263412 0.332331 4 C 4 1.9255 1.100 0.372537 0.598987 0.217667 5 C 5 1.9255 1.100 -0.961689 0.118179 0.736090 6 C 6 1.9255 1.100 -2.100936 1.064533 0.627596 7 C 7 1.9255 1.100 -1.936925 2.302719 0.111709 8 C 8 1.9255 1.100 -0.643232 2.703927 -0.356648 9 C 9 1.9255 1.100 0.478062 1.899521 -0.307061 10 H 10 1.4430 1.100 1.429800 2.251182 -0.673996 11 H 11 1.4430 1.100 -0.536963 3.698310 -0.780101 12 H 12 1.4430 1.100 -2.767018 2.996056 0.043093 13 H 13 1.4430 1.100 -3.056857 0.711745 0.997978 14 H 14 1.4430 1.100 -0.857867 -0.233590 1.767825 15 Br 15 2.0945 1.100 -1.478506 -1.528098 -0.281388 16 H 16 1.4430 1.100 1.159981 -1.192717 0.673555 17 O 17 1.7500 1.100 3.182114 0.978900 -0.444300 18 H 18 1.4430 1.100 3.560848 -1.551336 1.352192 19 H 19 1.4430 1.100 3.273461 -2.140400 -0.293390 20 H 20 1.4430 1.100 4.657042 -1.059931 0.030680 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 6.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-13362/556783/Gau-15841.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= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1393 775. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 677 653. Error on total polarization charges = 0.00723 SCF Done: E(RB3LYP) = -3011.76929348 A.U. after 1 cycles NFock= 1 Conv=0.35D-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 0.19723473D+02 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= 2.32D+02 1.23D+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= 2.35D+01 8.21D-01. 60 vectors produced by pass 2 Test12= 1.22D-14 1.59D-09 XBig12= 3.02D-01 9.14D-02. 60 vectors produced by pass 3 Test12= 1.22D-14 1.59D-09 XBig12= 9.68D-04 5.27D-03. 60 vectors produced by pass 4 Test12= 1.22D-14 1.59D-09 XBig12= 1.39D-06 1.99D-04. 49 vectors produced by pass 5 Test12= 1.22D-14 1.59D-09 XBig12= 1.14D-09 3.14D-06. 5 vectors produced by pass 6 Test12= 1.22D-14 1.59D-09 XBig12= 9.45D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 1.22D-14 1.59D-09 XBig12= 8.82D-16 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 356 with 63 vectors. Isotropic polarizability for W= 0.000000 149.65 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 -- -482.94731 -61.90898 -56.43012 -56.42560 -56.42537 Alpha occ. eigenvalues -- -19.18175 -14.44436 -10.35044 -10.33486 -10.30745 Alpha occ. eigenvalues -- -10.27308 -10.26175 -10.24238 -10.24053 -10.21278 Alpha occ. eigenvalues -- -8.61966 -6.57487 -6.56006 -6.55955 -2.69012 Alpha occ. eigenvalues -- -2.68618 -2.68574 -2.67396 -2.67395 -1.09989 Alpha occ. eigenvalues -- -1.01427 -0.91101 -0.84397 -0.81609 -0.77740 Alpha occ. eigenvalues -- -0.75359 -0.68490 -0.67704 -0.61823 -0.59638 Alpha occ. eigenvalues -- -0.54824 -0.52706 -0.50858 -0.49983 -0.49042 Alpha occ. eigenvalues -- -0.47815 -0.46329 -0.45451 -0.42691 -0.42042 Alpha occ. eigenvalues -- -0.41153 -0.40276 -0.38147 -0.36908 -0.31776 Alpha occ. eigenvalues -- -0.31472 -0.30585 -0.28655 Alpha virt. eigenvalues -- -0.15975 -0.05687 -0.04027 -0.00610 0.05235 Alpha virt. eigenvalues -- 0.06658 0.08621 0.11103 0.12018 0.12887 Alpha virt. eigenvalues -- 0.13608 0.14331 0.15837 0.16765 0.17654 Alpha virt. eigenvalues -- 0.19842 0.22030 0.22852 0.25235 0.26487 Alpha virt. eigenvalues -- 0.29175 0.29744 0.32381 0.36783 0.39214 Alpha virt. eigenvalues -- 0.41888 0.42344 0.43708 0.44761 0.47258 Alpha virt. eigenvalues -- 0.47403 0.48026 0.48575 0.49872 0.50251 Alpha virt. eigenvalues -- 0.51879 0.52828 0.54239 0.55262 0.55492 Alpha virt. eigenvalues -- 0.57338 0.57987 0.58698 0.59868 0.61127 Alpha virt. eigenvalues -- 0.63497 0.65288 0.68298 0.70484 0.72395 Alpha virt. eigenvalues -- 0.76964 0.78066 0.78895 0.80473 0.81518 Alpha virt. eigenvalues -- 0.82160 0.83657 0.84713 0.85703 0.87276 Alpha virt. eigenvalues -- 0.88693 0.90038 0.91221 0.91529 0.93694 Alpha virt. eigenvalues -- 0.94536 0.97088 0.98528 1.00619 1.04057 Alpha virt. eigenvalues -- 1.06727 1.11768 1.18344 1.20585 1.21821 Alpha virt. eigenvalues -- 1.24816 1.26363 1.29912 1.34240 1.34579 Alpha virt. eigenvalues -- 1.39247 1.41358 1.43403 1.43890 1.44530 Alpha virt. eigenvalues -- 1.48811 1.53818 1.56908 1.60945 1.64840 Alpha virt. eigenvalues -- 1.69190 1.73779 1.74674 1.75490 1.77492 Alpha virt. eigenvalues -- 1.81238 1.83144 1.86943 1.87543 1.89792 Alpha virt. eigenvalues -- 1.90675 1.93688 1.96329 2.00083 2.02512 Alpha virt. eigenvalues -- 2.06167 2.08059 2.09405 2.13604 2.15622 Alpha virt. eigenvalues -- 2.17042 2.19879 2.25329 2.28121 2.31693 Alpha virt. eigenvalues -- 2.32303 2.35110 2.40655 2.45740 2.48542 Alpha virt. eigenvalues -- 2.54037 2.54539 2.60538 2.62732 2.62902 Alpha virt. eigenvalues -- 2.68555 2.69327 2.76485 2.87930 2.92565 Alpha virt. eigenvalues -- 2.94724 3.20684 3.27847 3.96568 4.02446 Alpha virt. eigenvalues -- 4.05184 4.09571 4.12164 4.18186 4.29242 Alpha virt. eigenvalues -- 4.33474 4.45062 4.65701 8.60336 73.33684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274931 0.372753 -0.110402 0.004819 -0.000319 0.000001 2 C 0.372753 4.320896 0.181617 -0.023736 0.002890 -0.000029 3 N -0.110402 0.181617 7.176637 0.320698 -0.059307 0.004810 4 C 0.004819 -0.023736 0.320698 4.596375 0.308788 -0.019120 5 C -0.000319 0.002890 -0.059307 0.308788 5.276578 0.329067 6 C 0.000001 -0.000029 0.004810 -0.019120 0.329067 4.925242 7 C 0.000000 -0.000003 0.000212 -0.024309 -0.029362 0.599420 8 C 0.000006 0.000442 0.004529 0.008775 -0.042411 -0.011468 9 C 0.000415 -0.002107 -0.057512 0.516466 -0.039707 -0.035508 10 H 0.000414 0.001012 -0.010673 -0.034508 0.004640 -0.000342 11 H -0.000000 -0.000002 -0.000100 0.004111 0.000261 0.004905 12 H 0.000000 0.000000 0.000002 -0.000135 0.005230 -0.039072 13 H -0.000000 0.000000 -0.000070 0.003124 -0.041712 0.366374 14 H 0.000005 -0.000117 -0.005849 -0.028200 0.353566 -0.028297 15 Br -0.000085 0.000216 -0.014775 -0.042776 0.246660 -0.042238 16 H 0.002496 -0.012623 0.295092 -0.034133 -0.005799 0.000487 17 O -0.065926 0.601700 -0.086210 -0.006574 0.000054 0.000001 18 H 0.357270 -0.022533 0.001516 -0.000024 0.000010 -0.000000 19 H 0.356786 -0.022192 0.001446 -0.000025 0.000002 -0.000000 20 H 0.362812 -0.022498 0.004586 -0.000108 0.000002 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000006 0.000415 0.000414 -0.000000 0.000000 2 C -0.000003 0.000442 -0.002107 0.001012 -0.000002 0.000000 3 N 0.000212 0.004529 -0.057512 -0.010673 -0.000100 0.000002 4 C -0.024309 0.008775 0.516466 -0.034508 0.004111 -0.000135 5 C -0.029362 -0.042411 -0.039707 0.004640 0.000261 0.005230 6 C 0.599420 -0.011468 -0.035508 -0.000342 0.004905 -0.039072 7 C 4.814193 0.454366 -0.040700 0.004002 -0.036010 0.372440 8 C 0.454366 4.886000 0.492191 -0.033298 0.364021 -0.037415 9 C -0.040700 0.492191 4.967282 0.353327 -0.035504 0.004429 10 H 0.004002 -0.033298 0.353327 0.465274 -0.004934 -0.000065 11 H -0.036010 0.364021 -0.035504 -0.004934 0.479250 -0.004414 12 H 0.372440 -0.037415 0.004429 -0.000065 -0.004414 0.494186 13 H -0.025766 0.004031 0.000303 0.000007 -0.000121 -0.004622 14 H 0.001160 -0.000056 0.002658 -0.000085 0.000008 -0.000114 15 Br 0.002250 -0.001484 0.005586 -0.000064 -0.000005 -0.000156 16 H -0.000057 0.000000 0.003832 -0.000191 0.000003 -0.000000 17 O -0.000006 0.001054 -0.006561 0.022928 0.000001 0.000000 18 H 0.000000 -0.000000 -0.000020 -0.000011 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000018 -0.000014 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000005 -0.000085 0.002496 -0.065926 0.357270 2 C 0.000000 -0.000117 0.000216 -0.012623 0.601700 -0.022533 3 N -0.000070 -0.005849 -0.014775 0.295092 -0.086210 0.001516 4 C 0.003124 -0.028200 -0.042776 -0.034133 -0.006574 -0.000024 5 C -0.041712 0.353566 0.246660 -0.005799 0.000054 0.000010 6 C 0.366374 -0.028297 -0.042238 0.000487 0.000001 -0.000000 7 C -0.025766 0.001160 0.002250 -0.000057 -0.000006 0.000000 8 C 0.004031 -0.000056 -0.001484 0.000000 0.001054 -0.000000 9 C 0.000303 0.002658 0.005586 0.003832 -0.006561 -0.000020 10 H 0.000007 -0.000085 -0.000064 -0.000191 0.022928 -0.000011 11 H -0.000121 0.000008 -0.000005 0.000003 0.000001 0.000000 12 H -0.004622 -0.000114 -0.000156 -0.000000 0.000000 -0.000000 13 H 0.470686 -0.002024 -0.000217 -0.000005 -0.000000 0.000000 14 H -0.002024 0.439480 -0.032324 0.001001 0.000002 -0.000002 15 Br -0.000217 -0.032324 34.877577 0.014110 -0.000006 0.000001 16 H -0.000005 0.001001 0.014110 0.327415 0.002544 0.000580 17 O -0.000000 0.000002 -0.000006 0.002544 7.977570 0.001013 18 H 0.000000 -0.000002 0.000001 0.000580 0.001013 0.482492 19 H 0.000000 0.000001 0.000047 0.000741 0.001000 -0.022699 20 H 0.000000 0.000000 -0.000000 -0.000129 0.002111 -0.017915 19 20 1 C 0.356786 0.362812 2 C -0.022192 -0.022498 3 N 0.001446 0.004586 4 C -0.000025 -0.000108 5 C 0.000002 0.000002 6 C -0.000000 -0.000000 7 C 0.000000 -0.000000 8 C -0.000000 -0.000000 9 C -0.000018 -0.000001 10 H -0.000014 0.000002 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H 0.000000 0.000000 14 H 0.000001 0.000000 15 Br 0.000047 -0.000000 16 H 0.000741 -0.000129 17 O 0.001000 0.002111 18 H -0.022699 -0.017915 19 H 0.482155 -0.017846 20 H -0.017846 0.476817 Mulliken charges: 1 1 C -0.555977 2 C 0.624313 3 N -0.646246 4 C 0.450492 5 C -0.309131 6 C -0.054235 7 C -0.091829 8 C -0.089283 9 C -0.128852 10 H 0.232579 11 H 0.228530 12 H 0.209706 13 H 0.230013 14 H 0.299189 15 Br -0.012317 16 H 0.404638 17 O -0.444696 18 H 0.220323 19 H 0.220616 20 H 0.212166 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097128 2 C 0.624313 3 N -0.241608 4 C 0.450492 5 C -0.009942 6 C 0.175778 7 C 0.117876 8 C 0.139247 9 C 0.103727 15 Br -0.012317 17 O -0.444696 APT charges: 1 1 C -0.195253 2 C 1.673001 3 N -1.476140 4 C 1.089225 5 C 0.074421 6 C 0.069402 7 C -0.323666 8 C 0.827800 9 C -0.701613 10 H 0.160808 11 H 0.083893 12 H 0.085572 13 H 0.096020 14 H 0.121243 15 Br -0.163736 16 H 0.282496 17 O -0.845092 18 H 0.053035 19 H 0.052327 20 H 0.036258 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053632 2 C 1.673001 3 N -1.193645 4 C 1.089225 5 C 0.195664 6 C 0.165422 7 C -0.238093 8 C 0.911692 9 C -0.540805 15 Br -0.163736 17 O -0.845092 Electronic spatial extent (au): = 2585.7969 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7909 Y= 1.6267 Z= 3.1093 Tot= 3.5971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1967 YY= -53.5763 ZZ= -70.1703 XY= -16.8644 XZ= 1.1364 YZ= -2.8144 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1177 YY= 6.7381 ZZ= -9.8558 XY= -16.8644 XZ= 1.1364 YZ= -2.8144 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.2431 YYY= -2.2851 ZZZ= -1.8284 XYY= -25.0475 XXY= -34.2683 XXZ= 16.3009 XZZ= -10.9795 YZZ= -18.7691 YYZ= -14.8417 XYZ= -2.6822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1686.5083 YYYY= -861.0542 ZZZZ= -146.6858 XXXY= -93.3131 XXXZ= 27.5661 YYYX= 10.3787 YYYZ= -21.3737 ZZZX= 8.9084 ZZZY= 4.3448 XXYY= -429.5191 XXZZ= -326.7896 YYZZ= -198.4264 XXYZ= 11.1717 YYXZ= 16.5737 ZZXY= 22.8333 N-N= 8.545881069706D+02 E-N=-8.846260342696D+03 KE= 2.991751782412D+03 Exact polarizability: 192.156 -18.060 177.426 -8.415 -14.685 79.359 Approx polarizability: 220.464 -15.168 224.004 -11.481 -20.646 103.374 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 --- -11.8266 0.0071 0.0083 0.0121 9.4258 13.6526 Low frequencies --- 32.5355 65.9000 73.1164 Diagonal vibrational polarizability: 116.1276273 41.5951824 340.2579994 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 31.3946 65.8882 73.0095 Red. masses -- 4.1564 3.5539 5.2215 Frc consts -- 0.0024 0.0091 0.0164 IR Inten -- 12.6585 6.6317 1.9723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.23 0.06 -0.00 -0.11 -0.12 -0.14 -0.17 2 6 -0.02 0.01 -0.00 0.05 0.03 0.06 -0.07 -0.06 0.01 3 7 -0.04 0.00 -0.09 0.05 -0.01 0.04 -0.02 0.06 0.26 4 6 -0.01 0.04 -0.04 0.02 -0.04 -0.01 -0.02 0.04 0.17 5 6 -0.03 0.04 -0.09 0.05 -0.03 0.07 -0.04 0.03 0.11 6 6 -0.03 0.03 -0.15 0.05 -0.02 0.13 -0.06 -0.01 -0.01 7 6 0.00 0.06 -0.09 0.00 -0.07 0.01 -0.08 -0.06 -0.12 8 6 0.04 0.08 0.03 -0.04 -0.12 -0.16 -0.07 -0.05 -0.07 9 6 0.03 0.08 0.07 -0.03 -0.10 -0.16 -0.04 0.00 0.08 10 1 0.06 0.09 0.15 -0.06 -0.12 -0.26 -0.02 0.01 0.11 11 1 0.07 0.11 0.09 -0.09 -0.17 -0.30 -0.08 -0.08 -0.15 12 1 0.01 0.06 -0.12 -0.00 -0.07 0.02 -0.10 -0.09 -0.22 13 1 -0.06 0.02 -0.24 0.08 0.00 0.24 -0.07 -0.01 -0.01 14 1 -0.06 0.13 -0.05 0.10 -0.09 0.04 -0.12 -0.00 0.10 15 35 0.02 -0.05 0.06 -0.05 0.04 -0.01 0.10 0.05 -0.02 16 1 -0.09 -0.04 -0.23 0.08 0.01 0.10 -0.02 0.10 0.36 17 8 0.04 0.08 0.23 0.04 0.09 0.19 -0.07 -0.11 -0.11 18 1 -0.20 -0.38 -0.31 -0.13 -0.34 -0.21 -0.20 -0.39 -0.24 19 1 -0.05 0.08 -0.50 0.21 0.16 -0.45 -0.10 0.01 -0.40 20 1 -0.05 -0.06 -0.07 0.09 0.12 0.15 -0.09 -0.11 -0.06 4 5 6 A A A Frequencies -- 108.1720 135.5612 190.3725 Red. masses -- 1.2044 4.8773 4.5980 Frc consts -- 0.0083 0.0528 0.0982 IR Inten -- 0.5970 6.7945 4.5925 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.06 -0.19 -0.12 0.12 0.01 0.06 -0.08 2 6 0.00 0.00 0.00 -0.06 -0.06 0.00 -0.07 0.03 0.06 3 7 -0.00 0.00 -0.01 -0.09 0.00 -0.16 -0.03 0.01 0.21 4 6 -0.00 -0.00 -0.01 -0.06 0.04 -0.13 -0.04 -0.04 0.01 5 6 -0.00 0.00 -0.02 -0.00 0.04 -0.01 -0.09 0.02 -0.05 6 6 0.00 0.01 -0.01 -0.01 0.03 0.14 0.00 0.14 -0.01 7 6 0.01 0.02 0.02 -0.04 0.06 0.18 0.14 0.19 0.16 8 6 0.02 0.02 0.03 -0.10 0.03 -0.03 0.13 0.04 -0.01 9 6 0.01 0.01 0.01 -0.10 0.02 -0.20 0.02 -0.11 -0.17 10 1 0.01 0.01 0.01 -0.15 -0.01 -0.35 0.01 -0.22 -0.27 11 1 0.03 0.03 0.06 -0.16 0.02 -0.06 0.20 0.03 -0.03 12 1 0.02 0.03 0.03 -0.03 0.08 0.33 0.23 0.32 0.33 13 1 -0.00 0.00 -0.03 0.02 0.03 0.23 -0.04 0.21 -0.04 14 1 -0.00 0.01 -0.01 0.11 0.03 -0.02 -0.15 0.02 -0.05 15 35 -0.00 -0.01 0.00 0.11 0.01 -0.00 0.02 -0.07 -0.02 16 1 0.00 0.01 0.01 -0.15 0.01 -0.17 0.01 0.05 0.33 17 8 -0.01 -0.02 -0.08 0.04 -0.07 0.08 -0.16 0.04 0.00 18 1 -0.43 -0.32 -0.06 -0.34 -0.09 0.12 0.19 0.03 -0.08 19 1 0.37 0.18 -0.38 -0.20 -0.10 0.10 -0.03 0.07 -0.06 20 1 0.10 0.22 0.57 -0.14 -0.22 0.23 -0.03 0.12 -0.23 7 8 9 A A A Frequencies -- 210.9804 300.1723 342.8211 Red. masses -- 6.4506 4.0366 3.8440 Frc consts -- 0.1692 0.2143 0.2662 IR Inten -- 2.8171 3.6273 6.8340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.00 -0.16 0.03 0.03 0.25 -0.02 -0.03 2 6 0.14 0.08 0.04 -0.05 0.07 -0.05 0.06 -0.11 0.01 3 7 0.13 0.27 0.20 -0.03 0.03 -0.07 -0.02 -0.03 -0.03 4 6 0.05 0.13 -0.02 0.00 0.06 0.11 -0.02 0.04 0.06 5 6 0.05 -0.00 -0.09 0.02 0.01 0.09 -0.09 0.08 -0.01 6 6 0.02 -0.03 -0.00 0.10 0.11 0.20 -0.08 0.15 0.08 7 6 -0.03 0.01 0.09 0.09 0.01 -0.07 -0.11 0.14 0.02 8 6 -0.08 0.08 0.02 0.07 -0.02 -0.17 -0.12 0.03 -0.10 9 6 -0.04 0.12 -0.07 0.10 0.08 0.17 -0.07 0.07 0.09 10 1 -0.05 0.17 -0.06 0.14 0.03 0.22 -0.08 0.09 0.08 11 1 -0.15 0.11 0.06 0.02 -0.12 -0.42 -0.12 -0.06 -0.31 12 1 -0.06 -0.00 0.20 0.09 0.01 -0.10 -0.08 0.17 0.07 13 1 0.04 -0.09 -0.00 0.12 0.27 0.41 -0.05 0.19 0.21 14 1 0.07 -0.04 -0.10 0.04 -0.13 0.04 -0.14 0.04 -0.01 15 35 -0.07 -0.08 -0.02 -0.01 -0.07 -0.03 0.00 -0.03 -0.02 16 1 0.15 0.31 0.32 -0.03 -0.02 -0.20 -0.08 -0.04 -0.11 17 8 0.29 -0.03 -0.08 -0.03 0.07 -0.02 0.09 -0.12 0.03 18 1 -0.13 -0.13 -0.00 -0.29 0.08 0.04 0.39 -0.05 -0.03 19 1 -0.34 -0.01 -0.01 -0.20 0.04 0.04 0.43 -0.09 -0.03 20 1 -0.06 -0.36 -0.04 -0.11 -0.09 0.12 0.18 0.25 -0.10 10 11 12 A A A Frequencies -- 359.2075 452.1601 515.4503 Red. masses -- 5.1585 3.0214 3.1079 Frc consts -- 0.3922 0.3640 0.4865 IR Inten -- 0.6701 13.7625 4.7332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 -0.03 -0.01 0.01 0.02 0.02 -0.01 2 6 0.09 0.12 -0.09 0.01 0.01 -0.01 -0.05 -0.05 -0.07 3 7 0.02 0.00 -0.08 0.03 -0.02 0.01 -0.05 0.04 -0.05 4 6 -0.13 -0.15 0.13 0.06 0.01 0.06 0.02 0.13 0.18 5 6 -0.21 -0.04 0.12 -0.01 -0.05 -0.18 0.05 0.02 0.23 6 6 -0.15 0.07 -0.05 -0.02 -0.08 -0.13 0.02 -0.10 -0.12 7 6 0.01 0.08 0.01 0.03 0.04 0.20 0.09 -0.02 0.08 8 6 0.06 -0.08 0.03 -0.05 -0.12 -0.15 0.02 0.08 -0.01 9 6 -0.07 -0.22 0.03 0.04 0.03 0.13 -0.00 0.05 -0.09 10 1 -0.04 -0.38 -0.06 0.00 0.03 0.04 -0.07 -0.13 -0.43 11 1 0.19 -0.12 -0.04 -0.17 -0.29 -0.59 -0.11 -0.00 -0.25 12 1 0.09 0.16 -0.04 0.07 0.11 0.38 -0.00 -0.14 -0.07 13 1 -0.23 0.14 -0.18 -0.02 -0.17 -0.23 -0.10 -0.20 -0.54 14 1 -0.36 -0.01 0.15 -0.09 0.05 -0.13 -0.07 -0.02 0.22 15 35 0.02 0.02 0.00 0.00 0.03 0.02 -0.02 -0.02 -0.01 16 1 0.22 -0.05 -0.09 -0.01 -0.10 -0.23 -0.11 0.02 -0.14 17 8 0.27 0.07 -0.06 -0.04 0.03 -0.02 0.01 -0.03 0.04 18 1 -0.21 0.10 0.01 -0.09 0.01 0.01 0.01 0.10 0.02 19 1 -0.15 0.06 0.02 -0.07 -0.00 0.02 0.19 -0.08 0.05 20 1 -0.01 -0.13 0.09 -0.00 -0.09 0.05 0.00 0.17 0.04 13 14 15 A A A Frequencies -- 532.4534 589.8688 609.1532 Red. masses -- 4.7025 2.6950 6.0243 Frc consts -- 0.7855 0.5525 1.3171 IR Inten -- 2.0711 0.7003 18.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 -0.05 0.01 0.00 0.02 -0.04 0.06 -0.02 2 6 -0.14 0.01 0.08 0.05 0.11 0.30 -0.08 -0.03 -0.05 3 7 -0.17 0.11 0.01 -0.02 -0.04 -0.11 -0.02 0.01 0.05 4 6 -0.15 0.06 -0.09 -0.01 -0.01 0.01 -0.13 -0.13 0.00 5 6 -0.11 -0.10 -0.08 0.02 -0.01 0.07 0.08 -0.27 -0.03 6 6 -0.06 -0.11 0.06 0.04 -0.00 -0.02 0.34 0.01 -0.09 7 6 0.14 -0.16 0.03 0.01 0.02 0.01 0.06 0.09 -0.04 8 6 0.10 -0.05 -0.05 -0.01 0.04 -0.01 -0.08 0.24 -0.11 9 6 0.13 0.06 0.00 -0.04 0.00 0.02 -0.28 -0.05 0.11 10 1 0.22 -0.02 0.17 -0.06 -0.07 -0.10 -0.18 -0.15 0.30 11 1 -0.04 -0.01 0.00 -0.02 -0.01 -0.13 0.11 0.23 -0.09 12 1 0.20 -0.08 0.11 -0.04 -0.05 -0.06 -0.15 -0.14 0.19 13 1 -0.08 0.03 0.14 0.00 -0.04 -0.16 0.33 0.09 -0.04 14 1 0.07 -0.07 -0.09 0.02 -0.00 0.07 0.01 -0.20 0.00 15 35 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 16 1 -0.19 0.10 -0.02 -0.03 -0.07 -0.20 0.06 -0.00 0.09 17 8 0.17 -0.14 0.00 -0.02 -0.04 -0.10 0.06 -0.05 0.03 18 1 0.27 0.01 -0.08 0.31 -0.46 -0.09 -0.02 0.13 0.00 19 1 0.16 0.12 -0.11 -0.37 0.33 -0.25 0.13 -0.04 0.03 20 1 -0.13 0.51 -0.22 -0.05 -0.12 -0.31 -0.06 0.21 0.01 16 17 18 A A A Frequencies -- 657.2413 700.3084 746.7148 Red. masses -- 5.0930 1.2346 2.4957 Frc consts -- 1.2962 0.3567 0.8199 IR Inten -- 130.4014 147.8124 7.3432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.25 -0.06 -0.01 0.01 0.00 -0.01 0.02 0.00 2 6 -0.16 0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.02 3 7 0.00 -0.13 0.06 -0.02 -0.04 -0.11 -0.00 -0.03 -0.04 4 6 0.13 -0.03 0.02 0.01 0.01 0.03 0.08 0.10 0.25 5 6 0.19 0.21 -0.02 0.01 0.01 0.00 -0.03 -0.06 -0.15 6 6 0.08 0.06 -0.04 -0.00 -0.01 -0.04 0.02 -0.01 -0.02 7 6 -0.14 0.10 0.01 -0.00 0.00 0.01 -0.03 -0.05 -0.10 8 6 -0.07 -0.13 0.08 -0.01 -0.02 -0.02 0.00 0.02 0.05 9 6 0.02 -0.09 0.02 0.01 0.01 0.02 -0.01 -0.02 -0.10 10 1 -0.07 0.02 -0.10 0.02 0.05 0.08 -0.06 -0.07 -0.27 11 1 0.03 -0.18 -0.01 -0.00 0.00 0.03 0.04 0.11 0.28 12 1 -0.15 0.08 -0.10 0.03 0.05 0.13 0.06 0.10 0.35 13 1 0.17 -0.21 -0.07 0.03 0.01 0.08 0.17 0.18 0.55 14 1 0.14 0.21 -0.02 -0.07 0.03 0.02 -0.29 -0.16 -0.16 15 35 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 16 1 -0.01 -0.18 -0.08 0.19 0.29 0.90 -0.05 -0.08 -0.22 17 8 0.15 -0.11 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 18 1 -0.06 0.20 -0.06 0.03 -0.02 -0.00 0.01 -0.03 -0.01 19 1 -0.05 0.20 -0.06 -0.03 0.03 -0.02 -0.04 0.05 -0.03 20 1 -0.25 0.46 -0.12 -0.02 0.02 -0.02 -0.02 0.02 -0.03 19 20 21 A A A Frequencies -- 784.7414 829.0902 882.8759 Red. masses -- 1.5550 4.5999 3.3259 Frc consts -- 0.5642 1.8630 1.5274 IR Inten -- 47.0082 41.8041 50.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 -0.14 0.04 -0.09 0.06 -0.00 2 6 0.01 0.01 0.00 -0.09 0.00 0.02 -0.05 -0.07 0.04 3 7 -0.00 0.01 0.02 0.00 0.31 -0.12 0.21 0.10 -0.08 4 6 -0.02 -0.02 -0.04 -0.11 0.07 0.03 0.12 0.01 -0.01 5 6 0.03 0.08 0.13 0.09 0.08 -0.06 -0.03 -0.20 0.09 6 6 -0.01 -0.06 -0.12 0.12 0.04 -0.04 -0.10 0.05 0.01 7 6 0.01 -0.02 -0.00 -0.02 0.04 -0.02 -0.04 0.09 0.01 8 6 -0.02 -0.02 -0.07 0.02 -0.22 0.10 -0.02 -0.03 -0.06 9 6 -0.01 -0.01 -0.00 -0.05 -0.18 0.08 0.03 -0.00 -0.08 10 1 0.08 0.11 0.34 -0.03 -0.29 0.05 0.14 0.28 0.46 11 1 0.05 0.11 0.26 0.21 -0.28 0.03 0.09 0.09 0.25 12 1 0.14 0.19 0.60 0.04 0.10 -0.07 0.02 0.17 -0.03 13 1 0.11 0.12 0.37 0.19 -0.09 0.02 -0.21 0.09 -0.22 14 1 -0.01 0.25 0.19 0.07 0.10 -0.05 -0.03 -0.26 0.07 15 35 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.05 -0.07 -0.22 0.02 0.32 -0.12 0.22 0.07 -0.18 17 8 0.00 0.01 -0.01 -0.06 0.00 0.01 -0.07 -0.08 0.04 18 1 0.00 -0.01 0.00 0.29 -0.19 0.04 0.06 0.02 -0.01 19 1 -0.00 -0.00 -0.00 0.29 -0.21 0.00 0.05 0.03 -0.04 20 1 0.01 -0.02 0.00 -0.04 0.18 -0.06 -0.17 0.30 -0.08 22 23 24 A A A Frequencies -- 910.8956 963.6208 1004.6361 Red. masses -- 1.6206 5.3430 2.3743 Frc consts -- 0.7923 2.9231 1.4119 IR Inten -- 12.9697 55.4948 87.7867 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.07 0.03 -0.00 0.04 0.15 -0.06 2 6 0.01 0.03 -0.01 -0.02 -0.05 0.02 0.13 -0.09 0.01 3 7 -0.08 -0.04 0.00 0.21 0.02 -0.06 -0.02 0.06 -0.02 4 6 -0.02 0.04 0.09 0.02 -0.05 0.06 -0.00 0.03 -0.02 5 6 0.02 0.04 -0.04 -0.01 0.29 -0.13 -0.05 0.01 0.01 6 6 0.04 0.01 0.05 -0.14 -0.08 0.09 0.07 0.04 -0.03 7 6 0.01 0.01 0.06 0.22 -0.16 0.04 0.10 -0.02 0.01 8 6 -0.01 -0.04 -0.06 0.02 0.19 -0.07 -0.04 -0.11 0.06 9 6 -0.02 -0.05 -0.11 -0.21 -0.11 0.05 -0.08 0.00 0.01 10 1 0.18 0.25 0.70 -0.08 -0.26 0.27 -0.14 0.18 0.03 11 1 0.07 0.11 0.31 -0.04 0.20 -0.06 -0.09 -0.12 0.05 12 1 -0.06 -0.10 -0.18 0.15 -0.29 -0.20 0.11 -0.04 -0.19 13 1 -0.03 -0.19 -0.33 -0.15 -0.07 0.08 0.03 0.22 0.01 14 1 -0.01 -0.10 -0.09 -0.03 0.22 -0.15 -0.12 0.11 0.05 15 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.11 -0.05 -0.03 0.31 -0.00 -0.06 -0.20 0.12 0.00 17 8 0.02 0.03 -0.02 -0.04 -0.05 0.02 -0.05 -0.10 0.04 18 1 -0.01 -0.03 0.00 0.04 0.03 0.00 -0.41 0.23 -0.07 19 1 -0.02 -0.00 0.01 0.05 0.00 -0.02 -0.39 0.27 0.03 20 1 0.06 -0.10 0.02 -0.13 0.21 -0.05 0.18 -0.36 0.10 25 26 27 A A A Frequencies -- 1014.6489 1026.2682 1058.9324 Red. masses -- 1.3310 2.1385 1.4346 Frc consts -- 0.8073 1.3270 0.9478 IR Inten -- 23.5581 80.6848 8.5602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.04 -0.07 0.03 0.01 0.01 0.02 2 6 0.03 -0.02 0.00 -0.05 0.04 -0.01 -0.01 -0.01 -0.03 3 7 -0.01 0.02 -0.01 0.03 -0.05 0.02 -0.01 0.00 0.01 4 6 -0.01 0.01 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 5 6 0.04 0.02 -0.01 -0.09 0.02 0.01 0.02 -0.01 -0.01 6 6 -0.01 0.02 0.09 0.09 0.07 0.02 -0.02 -0.01 -0.02 7 6 -0.03 -0.03 -0.09 0.14 -0.06 -0.05 0.02 0.03 0.07 8 6 0.01 0.00 -0.04 -0.11 -0.11 0.04 -0.03 -0.05 -0.14 9 6 -0.01 -0.01 0.05 -0.05 0.06 0.01 0.01 0.03 0.08 10 1 -0.04 -0.16 -0.16 -0.24 0.37 -0.17 -0.12 -0.16 -0.42 11 1 0.12 0.07 0.15 -0.29 -0.03 0.21 0.19 0.28 0.69 12 1 0.15 0.25 0.58 0.24 0.06 0.14 -0.05 -0.09 -0.32 13 1 -0.15 -0.26 -0.52 -0.11 0.22 -0.38 0.00 0.02 0.07 14 1 0.15 -0.14 -0.08 -0.24 0.03 0.03 0.05 -0.02 -0.01 15 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.05 0.04 0.02 0.09 -0.08 0.00 -0.02 -0.00 -0.02 17 8 -0.01 -0.02 0.01 0.03 0.04 -0.02 0.00 0.00 0.00 18 1 -0.10 0.06 -0.02 0.21 -0.10 0.03 0.04 -0.09 -0.00 19 1 -0.09 0.05 0.01 0.20 -0.13 -0.02 -0.05 0.07 -0.04 20 1 0.05 -0.09 0.03 -0.12 0.22 -0.06 -0.01 -0.02 -0.06 28 29 30 A A A Frequencies -- 1067.2502 1068.2809 1105.6136 Red. masses -- 2.1049 1.7272 1.1681 Frc consts -- 1.4126 1.1614 0.8413 IR Inten -- 3.7890 10.6306 2.4718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.03 -0.05 -0.15 -0.00 0.00 0.01 2 6 -0.01 0.04 0.02 0.03 0.06 0.17 -0.00 -0.00 -0.01 3 7 -0.06 -0.03 0.01 0.00 -0.01 -0.03 0.01 -0.00 -0.00 4 6 0.04 0.04 0.03 -0.00 -0.00 0.00 0.01 0.01 0.04 5 6 0.15 -0.09 -0.01 -0.02 0.01 0.00 -0.03 -0.08 -0.04 6 6 -0.16 0.01 -0.02 0.02 -0.00 -0.00 0.02 0.02 0.05 7 6 0.09 0.03 -0.03 -0.01 0.00 0.02 -0.01 -0.01 -0.01 8 6 -0.01 -0.02 0.03 -0.01 -0.01 -0.03 0.00 0.01 -0.01 9 6 -0.12 -0.02 0.01 0.02 0.01 0.01 0.01 -0.01 -0.01 10 1 -0.18 0.15 0.04 0.01 -0.05 -0.09 0.03 -0.04 -0.00 11 1 0.03 -0.08 -0.08 0.03 0.07 0.16 0.01 0.03 0.04 12 1 0.35 0.32 -0.19 -0.07 -0.07 -0.04 -0.05 -0.05 0.02 13 1 -0.19 0.25 0.13 0.03 -0.02 0.01 -0.03 -0.03 -0.11 14 1 0.63 -0.02 -0.03 -0.06 0.05 0.02 0.22 0.91 0.30 15 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 16 1 -0.13 -0.00 0.06 0.02 -0.00 -0.01 0.01 -0.00 0.00 17 8 0.02 0.02 -0.02 -0.01 -0.01 -0.03 -0.00 0.00 0.00 18 1 -0.02 0.07 0.01 -0.25 0.56 0.01 0.01 -0.02 0.00 19 1 0.07 -0.10 0.05 0.30 -0.45 0.27 -0.01 0.02 -0.01 20 1 0.03 -0.00 0.06 0.06 0.12 0.34 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1174.0560 1206.2886 1212.1786 Red. masses -- 1.8841 1.1749 1.3577 Frc consts -- 1.5301 1.0073 1.1754 IR Inten -- 820.8437 65.9866 46.6942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.02 0.04 -0.00 -0.01 0.05 -0.00 -0.01 2 6 0.21 -0.05 -0.02 -0.08 0.02 0.00 -0.11 0.04 0.01 3 7 -0.07 0.01 0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 4 6 0.04 -0.01 -0.01 0.05 0.02 -0.01 0.05 -0.00 -0.03 5 6 -0.02 0.01 0.00 -0.02 0.02 0.00 -0.03 -0.01 0.01 6 6 0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.01 -0.04 0.04 7 6 -0.02 -0.01 0.01 -0.01 -0.03 0.02 0.01 0.01 -0.01 8 6 0.07 -0.01 -0.01 0.02 -0.00 -0.00 0.05 0.01 -0.01 9 6 -0.06 0.01 0.01 -0.01 -0.03 0.01 -0.06 0.02 0.01 10 1 -0.20 0.31 -0.05 -0.08 0.12 -0.03 -0.24 0.41 -0.09 11 1 0.51 -0.10 -0.10 0.38 -0.07 -0.06 0.49 -0.08 -0.10 12 1 -0.12 -0.12 0.07 -0.38 -0.45 0.27 0.12 0.15 -0.10 13 1 0.02 -0.07 0.01 -0.22 0.50 -0.12 0.15 -0.44 0.10 14 1 -0.01 0.02 0.00 0.19 -0.06 -0.05 -0.34 0.09 0.08 15 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.28 0.07 0.03 0.00 0.01 0.01 0.03 -0.00 -0.02 17 8 -0.02 0.02 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 18 1 0.20 0.05 0.05 -0.05 -0.03 -0.02 -0.07 -0.05 -0.02 19 1 0.16 -0.02 -0.12 -0.04 -0.01 0.04 -0.05 -0.02 0.07 20 1 -0.25 0.47 -0.12 0.08 -0.14 0.04 0.11 -0.21 0.06 34 35 36 A A A Frequencies -- 1292.9599 1359.2666 1389.1896 Red. masses -- 1.5432 2.4106 1.6587 Frc consts -- 1.5200 2.6241 1.8860 IR Inten -- 51.2854 256.7888 4.3035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 2 6 0.01 -0.00 -0.00 0.01 0.02 -0.01 0.03 -0.02 0.00 3 7 0.04 -0.00 -0.01 -0.07 0.09 -0.01 0.04 -0.05 0.01 4 6 -0.14 -0.06 0.09 -0.05 -0.19 0.06 -0.14 0.05 0.00 5 6 -0.07 0.04 -0.00 0.21 -0.02 -0.04 0.10 0.00 -0.02 6 6 0.03 -0.00 -0.03 -0.09 0.08 0.01 0.02 -0.04 0.02 7 6 -0.01 0.01 -0.00 -0.00 -0.04 0.01 -0.04 -0.04 0.02 8 6 0.03 -0.02 0.00 0.06 0.01 -0.02 -0.03 -0.03 0.02 9 6 0.03 0.06 -0.03 0.04 0.02 -0.01 -0.02 0.11 -0.04 10 1 -0.15 0.44 -0.14 -0.17 0.47 -0.14 0.14 -0.21 0.04 11 1 0.03 -0.02 0.01 -0.36 0.09 0.05 0.55 -0.14 -0.07 12 1 -0.01 0.01 0.01 -0.16 -0.21 0.10 0.17 0.20 -0.12 13 1 0.13 -0.15 0.06 -0.13 0.14 -0.05 -0.18 0.37 -0.12 14 1 0.65 -0.10 -0.12 -0.54 0.12 0.08 -0.33 0.08 0.05 15 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.45 -0.12 -0.04 0.17 0.01 -0.07 0.38 -0.16 -0.04 17 8 -0.02 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.00 0.00 18 1 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.02 0.04 0.01 19 1 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.04 20 1 0.00 -0.02 0.00 0.02 -0.02 0.01 -0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1420.1293 1453.1821 1483.3465 Red. masses -- 1.2574 1.9613 1.0739 Frc consts -- 1.4941 2.4403 1.3921 IR Inten -- 83.3686 142.5335 29.1807 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.03 0.02 -0.01 -0.00 0.06 -0.00 -0.01 2 6 -0.04 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.02 0.00 3 7 0.01 -0.00 -0.00 -0.04 0.06 -0.01 0.01 -0.01 -0.00 4 6 -0.00 0.00 -0.00 0.08 -0.10 0.03 -0.02 -0.01 0.01 5 6 -0.00 -0.00 0.00 -0.06 0.05 -0.01 0.01 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.10 -0.10 0.01 -0.00 0.01 -0.00 7 6 0.00 0.00 -0.00 -0.14 -0.06 0.06 0.00 -0.01 0.00 8 6 -0.00 0.00 0.00 0.03 0.07 -0.03 0.00 -0.01 0.00 9 6 0.00 -0.00 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.01 10 1 -0.01 0.03 -0.01 -0.06 0.14 -0.04 0.02 -0.02 0.00 11 1 0.01 0.00 -0.00 -0.07 0.10 -0.02 0.03 -0.02 -0.00 12 1 -0.00 -0.01 0.00 0.38 0.53 -0.30 -0.00 -0.01 0.01 13 1 0.00 -0.01 0.00 -0.19 0.52 -0.16 0.01 -0.01 0.00 14 1 0.00 -0.00 0.00 0.11 0.01 -0.04 0.01 -0.00 -0.00 15 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.01 -0.00 -0.00 -0.10 0.08 -0.00 -0.05 0.01 0.01 17 8 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 18 1 -0.28 0.54 0.17 -0.04 -0.03 -0.01 -0.39 -0.42 -0.14 19 1 -0.37 0.35 -0.37 -0.03 -0.02 0.04 -0.34 -0.19 0.49 20 1 -0.08 0.40 -0.14 0.01 0.02 -0.01 -0.08 0.48 -0.11 40 41 42 A A A Frequencies -- 1491.4177 1501.3861 1571.9477 Red. masses -- 1.0431 3.4315 2.8994 Frc consts -- 1.3671 4.5574 4.2212 IR Inten -- 17.3181 1255.3256 159.6457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.02 -0.02 0.00 0.01 -0.00 -0.00 2 6 -0.00 -0.01 -0.02 -0.04 0.05 -0.01 0.07 0.03 -0.03 3 7 0.00 0.00 0.00 -0.07 0.06 -0.01 -0.18 0.08 0.01 4 6 -0.00 0.00 0.00 0.18 -0.19 0.04 0.13 -0.04 -0.01 5 6 0.00 0.00 -0.00 -0.04 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 -0.00 0.00 -0.01 0.15 -0.06 -0.02 -0.07 0.03 7 6 -0.00 0.00 -0.00 -0.02 -0.11 0.05 0.11 0.07 -0.05 8 6 -0.00 0.00 -0.00 0.05 -0.08 0.02 -0.23 0.06 0.03 9 6 0.00 -0.00 0.00 -0.14 0.24 -0.06 0.11 -0.07 0.00 10 1 -0.01 0.01 -0.00 0.30 -0.67 0.19 0.12 -0.08 0.01 11 1 -0.00 0.00 0.00 0.18 -0.11 0.01 0.31 -0.03 -0.07 12 1 0.00 0.00 -0.00 0.06 -0.05 0.01 0.00 -0.04 0.02 13 1 -0.00 0.00 -0.00 0.18 -0.20 0.05 -0.03 -0.07 0.03 14 1 0.00 0.00 0.00 0.20 -0.04 -0.03 0.01 0.01 -0.00 15 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.01 -0.00 -0.01 0.13 -0.00 -0.02 0.79 -0.19 -0.10 17 8 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.03 -0.04 0.02 18 1 0.52 -0.02 -0.00 0.06 0.05 0.02 -0.05 -0.07 -0.02 19 1 -0.46 0.10 0.08 -0.00 0.03 -0.06 -0.05 -0.03 0.08 20 1 0.12 0.21 0.67 0.04 -0.06 0.05 -0.02 0.09 -0.02 43 44 45 A A A Frequencies -- 1584.0645 1680.1072 1837.8582 Red. masses -- 2.1721 5.3236 8.7903 Frc consts -- 3.2113 8.8538 17.4936 IR Inten -- 158.6345 139.4993 264.6218 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 0.01 -0.06 0.02 2 6 0.03 0.02 -0.01 0.01 -0.02 0.00 0.13 0.60 -0.24 3 7 -0.07 -0.02 0.02 -0.01 -0.02 0.01 0.10 -0.09 0.01 4 6 0.06 0.16 -0.08 -0.03 0.13 -0.04 -0.06 0.07 -0.02 5 6 -0.02 -0.02 0.01 0.02 -0.06 0.03 0.01 -0.01 0.00 6 6 0.02 -0.00 -0.00 -0.02 0.35 -0.14 0.00 0.01 -0.00 7 6 -0.07 -0.00 0.02 -0.06 -0.34 0.15 0.00 -0.00 0.00 8 6 0.19 -0.04 -0.03 -0.12 0.13 -0.02 -0.02 0.00 0.00 9 6 -0.11 -0.04 0.04 0.11 -0.18 0.04 0.01 -0.02 0.01 10 1 -0.14 -0.04 0.05 -0.08 0.22 -0.07 0.03 -0.05 0.02 11 1 -0.43 0.07 0.07 0.33 0.07 -0.11 0.02 -0.00 -0.00 12 1 -0.07 0.01 0.01 0.41 0.13 -0.14 0.00 -0.00 0.00 13 1 -0.00 0.04 -0.02 0.33 -0.27 0.04 0.01 -0.02 0.00 14 1 -0.07 0.00 0.02 0.05 -0.07 0.01 -0.02 -0.00 0.00 15 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.76 -0.27 -0.07 0.17 -0.07 -0.01 -0.50 0.09 0.07 17 8 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.13 -0.36 0.15 18 1 -0.05 -0.04 -0.01 -0.01 0.00 -0.00 0.01 -0.16 -0.01 19 1 -0.05 -0.02 0.05 -0.01 0.00 0.00 0.04 -0.12 0.10 20 1 -0.02 0.08 -0.02 -0.01 0.01 -0.00 -0.04 0.18 -0.06 46 47 48 A A A Frequencies -- 3068.9806 3100.0634 3131.8554 Red. masses -- 1.0386 1.0843 1.1011 Frc consts -- 5.7636 6.1397 6.3632 IR Inten -- 2.0168 28.3596 0.6632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 -0.00 0.00 -0.00 -0.02 -0.03 -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 -0.01 0.03 -0.08 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 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 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.09 -0.34 0.93 -0.00 -0.00 0.00 15 35 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 0.01 -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 -0.15 0.63 -0.00 -0.00 0.00 -0.04 -0.18 0.68 19 1 -0.21 -0.51 -0.36 -0.00 -0.00 -0.00 0.23 0.55 0.36 20 1 0.35 0.08 -0.09 0.00 0.00 -0.00 0.01 -0.00 -0.02 49 50 51 A A A Frequencies -- 3193.3376 3225.1537 3239.1435 Red. masses -- 1.1021 1.0910 1.0890 Frc consts -- 6.6216 6.6860 6.7320 IR Inten -- 4.5217 4.0417 1.4983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.03 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.02 0.02 7 6 -0.00 -0.00 0.00 -0.02 0.02 -0.00 0.04 -0.03 0.00 8 6 0.00 -0.00 -0.00 -0.01 -0.08 0.03 -0.00 -0.02 0.01 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 -0.05 -0.02 0.02 -0.01 -0.01 0.01 11 1 -0.00 -0.00 0.00 0.09 0.88 -0.37 0.03 0.22 -0.09 12 1 0.00 -0.00 0.00 0.20 -0.17 0.02 -0.49 0.40 -0.04 13 1 -0.00 -0.00 0.00 -0.08 -0.03 0.03 0.64 0.24 -0.25 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 15 35 -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 0.00 0.06 -0.25 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.07 0.19 0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.88 0.19 -0.22 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3251.6125 3297.3483 3540.2878 Red. masses -- 1.0990 1.0929 1.0781 Frc consts -- 6.8461 7.0010 7.9611 IR Inten -- 0.5936 20.5317 118.2719 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 -0.02 -0.07 0.03 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.05 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.05 0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.08 -0.03 0.03 -0.00 0.00 -0.00 10 1 0.02 0.01 -0.01 0.87 0.33 -0.34 -0.00 -0.00 0.00 11 1 -0.02 -0.12 0.05 0.00 0.06 -0.02 0.00 0.00 -0.00 12 1 0.55 -0.46 0.05 -0.01 0.00 -0.00 -0.00 0.00 0.00 13 1 0.59 0.22 -0.23 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 15 35 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 0.22 0.91 -0.34 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 1 and mass 1.00783 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 35 and mass 78.91834 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 -- 1776.380453 2984.833653 4519.632730 X 0.990420 -0.138046 -0.003467 Y 0.137940 0.990203 -0.021695 Z 0.006428 0.021009 0.999759 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04876 0.02902 0.01916 Rotational constants (GHZ): 1.01597 0.60464 0.39931 Zero-point vibrational energy 412968.5 (Joules/Mol) 98.70185 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.17 94.80 105.04 155.64 195.04 (Kelvin) 273.90 303.55 431.88 493.24 516.82 650.56 741.62 766.08 848.69 876.44 945.62 1007.59 1074.36 1129.07 1192.88 1270.26 1310.58 1386.44 1445.45 1459.85 1476.57 1523.57 1535.54 1537.02 1590.73 1689.20 1735.58 1744.05 1860.28 1955.68 1998.73 2043.25 2090.80 2134.20 2145.82 2160.16 2261.68 2279.12 2417.30 2644.27 4415.58 4460.30 4506.04 4594.50 4640.28 4660.41 4678.35 4744.15 5093.68 Zero-point correction= 0.157291 (Hartree/Particle) Thermal correction to Energy= 0.168209 Thermal correction to Enthalpy= 0.169153 Thermal correction to Gibbs Free Energy= 0.118208 Sum of electronic and zero-point Energies= -3011.612002 Sum of electronic and thermal Energies= -3011.601085 Sum of electronic and thermal Enthalpies= -3011.600140 Sum of electronic and thermal Free Energies= -3011.651086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.553 39.138 107.224 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.986 Rotational 0.889 2.981 31.550 Vibrational 103.775 33.176 33.688 Vibration 1 0.594 1.983 5.739 Vibration 2 0.597 1.971 4.273 Vibration 3 0.599 1.967 4.071 Vibration 4 0.606 1.943 3.301 Vibration 5 0.613 1.918 2.866 Vibration 6 0.634 1.853 2.224 Vibration 7 0.643 1.824 2.035 Vibration 8 0.693 1.673 1.416 Vibration 9 0.722 1.590 1.199 Vibration 10 0.734 1.556 1.126 Vibration 11 0.811 1.356 0.789 Vibration 12 0.870 1.216 0.621 Vibration 13 0.887 1.178 0.582 Vibration 14 0.947 1.053 0.467 Vibration 15 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.424906D-54 -54.371707 -125.195482 Total V=0 0.948968D+18 17.977252 41.394152 Vib (Bot) 0.197076D-68 -68.705367 -158.199953 Vib (Bot) 1 0.659433D+01 0.819171 1.886211 Vib (Bot) 2 0.313188D+01 0.495806 1.141635 Vib (Bot) 3 0.282370D+01 0.450818 1.038048 Vib (Bot) 4 0.189412D+01 0.277407 0.638753 Vib (Bot) 5 0.150172D+01 0.176590 0.406612 Vib (Bot) 6 0.105117D+01 0.021671 0.049900 Vib (Bot) 7 0.941025D+00 -0.026399 -0.060785 Vib (Bot) 8 0.633496D+00 -0.198256 -0.456501 Vib (Bot) 9 0.540669D+00 -0.267068 -0.614948 Vib (Bot) 10 0.510532D+00 -0.291977 -0.672302 Vib (Bot) 11 0.378596D+00 -0.421824 -0.971285 Vib (Bot) 12 0.314455D+00 -0.502441 -1.156914 Vib (Bot) 13 0.299675D+00 -0.523350 -1.205057 Vib (Bot) 14 0.255774D+00 -0.592143 -1.363461 Vib (Bot) 15 0.242816D+00 -0.614723 -1.415452 Vib (V=0) 0.440141D+04 3.643592 8.389681 Vib (V=0) 1 0.711326D+01 0.852069 1.961961 Vib (V=0) 2 0.367155D+01 0.564849 1.300613 Vib (V=0) 3 0.336763D+01 0.527324 1.214208 Vib (V=0) 4 0.245900D+01 0.390758 0.899754 Vib (V=0) 5 0.208277D+01 0.318642 0.733700 Vib (V=0) 6 0.166402D+01 0.221159 0.509238 Vib (V=0) 7 0.156561D+01 0.194684 0.448277 Vib (V=0) 8 0.130704D+01 0.116290 0.267767 Vib (V=0) 9 0.123643D+01 0.092168 0.212225 Vib (V=0) 10 0.121459D+01 0.084431 0.194409 Vib (V=0) 11 0.112716D+01 0.051987 0.119705 Vib (V=0) 12 0.109066D+01 0.037690 0.086785 Vib (V=0) 13 0.108293D+01 0.034600 0.079669 Vib (V=0) 14 0.106162D+01 0.025970 0.059799 Vib (V=0) 15 0.105584D+01 0.023599 0.054338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123037D+09 8.090034 18.627992 Rotational 0.175237D+07 6.243625 14.376478 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005301 0.000001654 0.000000323 2 6 0.000000117 0.000001116 0.000002956 3 7 -0.000001168 0.000002051 -0.000005374 4 6 -0.000000910 -0.000001841 0.000008846 5 6 0.000003182 -0.000008765 -0.000008925 6 6 0.000004766 -0.000005154 -0.000000744 7 6 0.000001305 0.000003566 -0.000002270 8 6 0.000005911 0.000005732 0.000003194 9 6 0.000001562 0.000008289 -0.000002513 10 1 0.000001032 0.000011502 0.000003532 11 1 0.000003718 0.000015800 0.000002227 12 1 0.000005680 0.000004450 -0.000001955 13 1 0.000003694 -0.000010130 -0.000005056 14 1 0.000003870 -0.000009205 -0.000005179 15 35 -0.000008646 -0.000012104 0.000001686 16 1 -0.000002799 -0.000006878 -0.000000753 17 8 -0.000003176 0.000009264 0.000004464 18 1 0.000000914 -0.000005756 -0.000001070 19 1 -0.000009270 -0.000005694 0.000003446 20 1 -0.000004482 0.000002104 0.000003165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015800 RMS 0.000005603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005652 RMS 0.000000975 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 --- 0.00062 0.00187 0.00635 0.00896 0.01071 Eigenvalues --- 0.01215 0.01504 0.01924 0.02160 0.02319 Eigenvalues --- 0.02573 0.03181 0.03554 0.03712 0.04900 Eigenvalues --- 0.05563 0.05755 0.09412 0.11184 0.11373 Eigenvalues --- 0.12354 0.12756 0.12834 0.13228 0.13544 Eigenvalues --- 0.14204 0.14298 0.15164 0.17694 0.17823 Eigenvalues --- 0.18656 0.19505 0.21585 0.23559 0.28173 Eigenvalues --- 0.29606 0.30609 0.32486 0.34133 0.34233 Eigenvalues --- 0.34630 0.35115 0.35935 0.36709 0.36901 Eigenvalues --- 0.37129 0.37396 0.39463 0.44680 0.45521 Eigenvalues --- 0.48760 0.55640 0.62809 0.87810 Angle between quadratic step and forces= 78.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026154 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84268 0.00000 0.00000 0.00001 0.00001 2.84269 R2 2.07086 -0.00000 0.00000 -0.00001 -0.00001 2.07085 R3 2.07080 0.00000 0.00000 0.00001 0.00001 2.07081 R4 2.05923 0.00000 0.00000 -0.00000 -0.00000 2.05923 R5 2.71336 0.00000 0.00000 -0.00000 -0.00000 2.71335 R6 2.28595 0.00000 0.00000 0.00000 0.00000 2.28596 R7 2.53725 0.00001 0.00000 0.00002 0.00002 2.53726 R8 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92285 R9 2.85349 -0.00000 0.00000 0.00000 0.00000 2.85349 R10 2.65765 -0.00000 0.00000 -0.00001 -0.00001 2.65764 R11 2.80625 0.00000 0.00000 0.00001 0.00001 2.80626 R12 2.06923 -0.00000 0.00000 -0.00000 -0.00000 2.06922 R13 3.78539 -0.00000 0.00000 -0.00002 -0.00002 3.78537 R14 2.55368 0.00000 0.00000 0.00000 0.00000 2.55368 R15 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R16 2.70829 -0.00000 0.00000 -0.00001 -0.00001 2.70829 R17 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R18 2.60948 0.00000 0.00000 0.00001 0.00001 2.60949 R19 2.05225 -0.00000 0.00000 -0.00000 -0.00000 2.05225 R20 2.03890 -0.00000 0.00000 -0.00000 -0.00000 2.03890 A1 1.92896 -0.00000 0.00000 0.00007 0.00007 1.92903 A2 1.92960 -0.00000 0.00000 -0.00008 -0.00008 1.92952 A3 1.89847 0.00000 0.00000 -0.00000 -0.00000 1.89847 A4 1.88217 -0.00000 0.00000 0.00000 0.00000 1.88217 A5 1.91289 0.00000 0.00000 0.00004 0.00004 1.91293 A6 1.91170 -0.00000 0.00000 -0.00004 -0.00004 1.91166 A7 1.96941 0.00000 0.00000 0.00001 0.00001 1.96942 A8 2.19334 -0.00000 0.00000 -0.00001 -0.00001 2.19333 A9 2.12042 0.00000 0.00000 0.00000 0.00000 2.12042 A10 2.25021 0.00000 0.00000 -0.00000 -0.00000 2.25020 A11 2.00709 -0.00000 0.00000 0.00000 -0.00000 2.00709 A12 2.02548 0.00000 0.00000 0.00000 0.00000 2.02549 A13 2.02547 -0.00000 0.00000 -0.00001 -0.00001 2.02545 A14 2.17570 0.00000 0.00000 0.00000 0.00000 2.17571 A15 2.08157 0.00000 0.00000 0.00001 0.00001 2.08158 A16 2.03741 -0.00000 0.00000 -0.00001 -0.00001 2.03740 A17 1.91985 -0.00000 0.00000 0.00001 0.00001 1.91986 A18 1.89154 0.00000 0.00000 -0.00001 -0.00001 1.89153 A19 1.92443 0.00000 0.00000 -0.00000 -0.00000 1.92442 A20 1.86366 -0.00000 0.00000 -0.00001 -0.00001 1.86365 A21 1.81217 0.00000 0.00000 0.00003 0.00003 1.81220 A22 2.11611 -0.00000 0.00000 -0.00000 -0.00000 2.11611 A23 2.03095 0.00000 0.00000 0.00000 0.00000 2.03095 A24 2.13599 0.00000 0.00000 0.00000 0.00000 2.13599 A25 2.08382 0.00000 0.00000 0.00000 0.00000 2.08383 A26 2.11461 -0.00000 0.00000 -0.00000 -0.00000 2.11460 A27 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A28 2.16299 0.00000 0.00000 0.00000 0.00000 2.16299 A29 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 A30 2.05774 -0.00000 0.00000 -0.00000 -0.00000 2.05774 A31 2.08422 -0.00000 0.00000 -0.00000 -0.00000 2.08422 A32 2.08804 0.00000 0.00000 0.00000 0.00000 2.08804 A33 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11087 D1 -1.03051 0.00000 0.00000 0.00082 0.00082 -1.02968 D2 2.10439 0.00000 0.00000 0.00090 0.00090 2.10529 D3 1.05210 0.00000 0.00000 0.00083 0.00083 1.05293 D4 -2.09619 0.00000 0.00000 0.00090 0.00090 -2.09529 D5 -3.13133 -0.00000 0.00000 0.00073 0.00073 -3.13060 D6 0.00356 -0.00000 0.00000 0.00081 0.00081 0.00437 D7 3.13218 0.00000 0.00000 0.00024 0.00024 3.13242 D8 -0.04139 -0.00000 0.00000 0.00010 0.00010 -0.04128 D9 -0.00304 0.00000 0.00000 0.00017 0.00017 -0.00286 D10 3.10658 -0.00000 0.00000 0.00004 0.00004 3.10662 D11 -3.07359 -0.00000 0.00000 -0.00020 -0.00020 -3.07379 D12 0.03570 -0.00000 0.00000 -0.00021 -0.00021 0.03549 D13 0.10026 -0.00000 0.00000 -0.00006 -0.00006 0.10020 D14 -3.07364 -0.00000 0.00000 -0.00007 -0.00007 -3.07371 D15 3.13257 -0.00000 0.00000 -0.00006 -0.00006 3.13251 D16 0.92330 0.00000 0.00000 -0.00006 -0.00006 0.92324 D17 -1.04700 -0.00000 0.00000 -0.00009 -0.00009 -1.04709 D18 0.02144 -0.00000 0.00000 -0.00005 -0.00005 0.02138 D19 -2.18783 0.00000 0.00000 -0.00005 -0.00005 -2.18788 D20 2.12505 -0.00000 0.00000 -0.00008 -0.00008 2.12497 D21 -3.12514 0.00000 0.00000 0.00007 0.00007 -3.12507 D22 0.02726 0.00000 0.00000 0.00004 0.00004 0.02730 D23 -0.01682 0.00000 0.00000 0.00006 0.00006 -0.01676 D24 3.13558 0.00000 0.00000 0.00003 0.00003 3.13561 D25 -0.02095 -0.00000 0.00000 0.00001 0.00001 -0.02094 D26 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D27 2.18605 -0.00000 0.00000 0.00001 0.00001 2.18606 D28 -0.93871 -0.00000 0.00000 0.00000 0.00000 -0.93870 D29 -2.13929 -0.00000 0.00000 0.00004 0.00004 -2.13926 D30 1.01913 0.00000 0.00000 0.00003 0.00003 1.01916 D31 0.01522 0.00000 0.00000 0.00003 0.00003 0.01525 D32 -3.12988 0.00000 0.00000 0.00001 0.00001 -3.12987 D33 3.13896 0.00000 0.00000 0.00003 0.00003 3.13899 D34 -0.00615 0.00000 0.00000 0.00002 0.00002 -0.00612 D35 -0.00997 -0.00000 0.00000 -0.00002 -0.00002 -0.00998 D36 3.12702 0.00000 0.00000 0.00002 0.00002 3.12704 D37 3.13508 -0.00000 0.00000 -0.00001 -0.00001 3.13507 D38 -0.01112 0.00000 0.00000 0.00003 0.00003 -0.01109 D39 0.01092 -0.00000 0.00000 -0.00003 -0.00003 0.01089 D40 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D41 -3.12608 -0.00000 0.00000 -0.00007 -0.00007 -3.12615 D42 0.00456 -0.00000 0.00000 -0.00003 -0.00003 0.00453 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.974065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4358 -DE/DX = 0.0 ! ! R6 R(2,17) 1.2097 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3427 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0175 -DE/DX = 0.0 ! ! R9 R(4,5) 1.51 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4064 -DE/DX = 0.0 ! ! R11 R(5,6) 1.485 -DE/DX = 0.0 ! ! R12 R(5,14) 1.095 -DE/DX = 0.0 ! ! R13 R(5,15) 2.0031 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3513 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0842 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4332 -DE/DX = 0.0 ! ! R17 R(7,12) 1.0837 -DE/DX = 0.0 ! ! R18 R(8,9) 1.3809 -DE/DX = 0.0 ! ! R19 R(8,11) 1.086 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0789 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.5212 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.558 -DE/DX = 0.0 ! ! A3 A(2,1,20) 108.7744 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.8405 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.6007 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.5323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8388 -DE/DX = 0.0 ! ! A8 A(1,2,17) 125.6692 -DE/DX = 0.0 ! ! A9 A(3,2,17) 121.4909 -DE/DX = 0.0 ! ! A10 A(2,3,4) 128.9273 -DE/DX = 0.0 ! ! A11 A(2,3,16) 114.998 -DE/DX = 0.0 ! ! A12 A(4,3,16) 116.0517 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.0508 -DE/DX = 0.0 ! ! A14 A(3,4,9) 124.6587 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.2652 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.7348 -DE/DX = 0.0 ! ! A17 A(4,5,14) 109.9993 -DE/DX = 0.0 ! ! A18 A(4,5,15) 108.3771 -DE/DX = 0.0 ! ! A19 A(6,5,14) 110.2615 -DE/DX = 0.0 ! ! A20 A(6,5,15) 106.7801 -DE/DX = 0.0 ! ! A21 A(14,5,15) 103.8299 -DE/DX = 0.0 ! ! A22 A(5,6,7) 121.2444 -DE/DX = 0.0 ! ! A23 A(5,6,13) 116.3651 -DE/DX = 0.0 ! ! A24 A(7,6,13) 122.3832 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.3943 -DE/DX = 0.0 ! ! A26 A(6,7,12) 121.1581 -DE/DX = 0.0 ! ! A27 A(8,7,12) 119.4474 -DE/DX = 0.0 ! ! A28 A(7,8,9) 123.9299 -DE/DX = 0.0 ! ! A29 A(7,8,11) 118.1696 -DE/DX = 0.0 ! ! A30 A(9,8,11) 117.9 -DE/DX = 0.0 ! ! A31 A(4,9,8) 119.4171 -DE/DX = 0.0 ! ! A32 A(4,9,10) 119.6356 -DE/DX = 0.0 ! ! A33 A(8,9,10) 120.9443 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -59.0437 -DE/DX = 0.0 ! ! D2 D(18,1,2,17) 120.5728 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 60.2808 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -120.1027 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -179.4123 -DE/DX = 0.0 ! ! D6 D(20,1,2,17) 0.2042 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.4607 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -2.3715 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -0.174 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 177.9939 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -176.104 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 2.0452 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) 5.7443 -DE/DX = 0.0 ! ! D14 D(16,3,4,9) -176.1065 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.4831 -DE/DX = 0.0 ! ! D16 D(3,4,5,14) 52.9014 -DE/DX = 0.0 ! ! D17 D(3,4,5,15) -59.9885 -DE/DX = 0.0 ! ! D18 D(9,4,5,6) 1.2283 -DE/DX = 0.0 ! ! D19 D(9,4,5,14) -125.3535 -DE/DX = 0.0 ! ! D20 D(9,4,5,15) 121.7566 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) -179.0576 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 1.5617 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) -0.9637 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 179.6556 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -1.2003 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 179.7642 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) 125.2517 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) -53.7839 -DE/DX = 0.0 ! ! D29 D(15,5,6,7) -122.5723 -DE/DX = 0.0 ! ! D30 D(15,5,6,13) 58.3921 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.8723 -DE/DX = 0.0 ! ! D32 D(5,6,7,12) -179.3289 -DE/DX = 0.0 ! ! D33 D(13,6,7,8) 179.8491 -DE/DX = 0.0 ! ! D34 D(13,6,7,12) -0.3521 -DE/DX = 0.0 ! ! D35 D(6,7,8,9) -0.5711 -DE/DX = 0.0 ! ! D36 D(6,7,8,11) 179.1651 -DE/DX = 0.0 ! ! D37 D(12,7,8,9) 179.6266 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -0.6372 -DE/DX = 0.0 ! ! D39 D(7,8,9,4) 0.6256 -DE/DX = 0.0 ! ! D40 D(7,8,9,10) 179.998 -DE/DX = 0.0 ! ! D41 D(11,8,9,4) -179.1112 -DE/DX = 0.0 ! ! D42 D(11,8,9,10) 0.2611 -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 0.141522D+01 0.359713D+01 0.119987D+02 x 0.296729D+00 0.754210D+00 0.251577D+01 y 0.127322D+01 0.323620D+01 0.107948D+02 z 0.541954D+00 0.137751D+01 0.459488D+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 0.149647D+03 0.221754D+02 0.246735D+02 aniso 0.114527D+03 0.169711D+02 0.188829D+02 xx 0.172387D+03 0.255452D+02 0.284228D+02 yx -0.122170D+02 -0.181037D+01 -0.201431D+01 yy 0.779788D+02 0.115553D+02 0.128570D+02 zx 0.135153D+02 0.200276D+01 0.222837D+01 zy 0.406432D+01 0.602269D+00 0.670115D+00 zz 0.198575D+03 0.294258D+02 0.327406D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00217442 0.03708612 0.11488577 6 -0.57193483 -2.59197698 1.03371112 7 1.62377989 -3.87676708 1.97734790 6 1.80855013 -6.21207861 2.95193052 6 4.37893014 -6.95695463 3.94222732 6 4.61019670 -9.52617463 5.04707284 6 2.59734871 -11.09079111 5.19436054 6 0.20185321 -10.26894398 4.23466203 6 -0.21153961 -7.92615097 3.16235722 1 -2.05540793 -7.40152941 2.46806610 1 -1.38422051 -11.56629440 4.34858163 1 2.76452851 -12.95761961 6.01967480 1 6.46226030 -10.05192614 5.74777088 1 5.05946385 -5.53609784 5.28376858 35 6.85831573 -6.76746683 1.08811510 1 3.26664374 -2.88730309 1.83830226 8 -2.62875153 -3.58950106 1.02794774 1 0.79926230 1.18233105 1.64282101 1 1.37676725 -0.01511224 -1.42913886 1 -1.74940460 0.89950286 -0.55132294 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141522D+01 0.359713D+01 0.119987D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.141522D+01 0.359713D+01 0.119987D+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 0.149647D+03 0.221754D+02 0.246735D+02 aniso 0.114527D+03 0.169711D+02 0.188829D+02 xx 0.169754D+03 0.251550D+02 0.279887D+02 yx -0.609338D+01 -0.902946D+00 -0.100466D+01 yy 0.179011D+03 0.265267D+02 0.295149D+02 zx 0.262806D+01 0.389439D+00 0.433309D+00 zy -0.497108D+02 -0.736637D+01 -0.819620D+01 zz 0.100176D+03 0.148446D+02 0.165168D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\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) ortho brominated arenium acetanilide in wate r\\1,1\C,0.008955961,0.0629910153,0.0058665374\C,0.0087453235,-0.03544 64114,1.506924707\N,1.3311658437,-0.026655234,2.0661924456\C,1.7025268 929,-0.0885397833,3.354983209\C,3.1831158518,0.033916479,3.6250940046\ C,3.6096358441,-0.0206440982,5.0464824181\C,2.7076164105,-0.1486220656 ,6.0445433853\C,1.3144697711,-0.2522413449,5.7245849279\C,0.8145901282 ,-0.2187366905,4.4377955605\H,-0.2450261607,-0.3010483579,4.2519197791 \H,0.6081172273,-0.3682528543,6.5412921667\H,3.0195885409,-0.177483361 7,7.0820016351\H,4.6742434534,0.0638782602,5.2332852013\H,3.5780825784 ,0.9353106998,3.1450045078\Br,4.1230945381,-1.4622425732,2.6814112962\ H,2.0860502636,0.0057238243,1.3846710833\O,-0.9737153132,-0.1086563905 ,2.2088673773\H,0.5064423127,0.9839089122,-0.3186519819\H,0.5479184256 ,-0.7830749476,-0.4351718628\H,-1.0224131422,0.0612089908,-0.345858254 \\Version=ES64L-G16RevC.01\State=1-A\HF=-3011.7692935\RMSD=3.528e-09\R MSF=5.603e-06\ZeroPoint=0.1572914\Thermal=0.1682089\ETot=-3011.6010845 \HTot=-3011.6001404\GTot=-3011.6510858\Dipole=0.2967292,1.2732178,0.54 19542\DipoleDeriv=-0.0734923,0.0015767,0.0339087,0.0018021,-0.0075656, 0.0278905,-0.0384367,0.0379499,-0.5047001,2.6978716,-0.1384389,1.50208 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The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 35 minutes 51.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 0.5 seconds. File lengths (MBytes): RWF= 166 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 14 05:17:34 2021.