Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556427/Gau-30785.inp" -scrdir="/scratch/webmo-13362/556427/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30786. 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 26-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Ace tonitrile) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ----------- C5H7NBr(-1) ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 5 A4 3 D3 0 H 3 B6 4 A5 5 D4 0 H 2 B7 3 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Br 3 B11 4 A10 5 D9 0 C 3 B12 4 A11 5 D10 0 N 13 B13 3 A12 4 D11 0 Variables: B1 1.53117 B2 1.53151 B3 1.51402 B4 1.07706 B5 1.0751 B6 1.09415 B7 1.09742 B8 1.09597 B9 1.09717 B10 1.09714 B11 3.05953 B12 2.95099 B13 1.17599 A1 112.88097 A2 113.10931 A3 120.40778 A4 116.9117 A5 108.26266 A6 108.54006 A7 111.24691 A8 111.26223 A9 111.17615 A10 50.09945 A11 53.1406 A12 152.19795 D1 -178.77372 D2 -179.40403 D3 -166.52526 D4 -57.3942 D5 -56.56693 D6 -179.75369 D7 -59.67412 D8 60.21658 D9 98.20303 D10 -84.63743 D11 179.61942 Add virtual bond connecting atoms C13 and C4 Dist= 4.49D+00. Add virtual bond connecting atoms C13 and H5 Dist= 4.67D+00. Add virtual bond connecting atoms C13 and H6 Dist= 4.57D+00. Add virtual bond connecting atoms Br12 and C4 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 estimate D2E/DX2 ! ! R2 R(1,9) 1.096 estimate D2E/DX2 ! ! R3 R(1,10) 1.0972 estimate D2E/DX2 ! ! R4 R(1,11) 1.0971 estimate D2E/DX2 ! ! R5 R(2,3) 1.5315 estimate D2E/DX2 ! ! R6 R(2,8) 1.0974 estimate D2E/DX2 ! ! R7 R(3,4) 1.514 estimate D2E/DX2 ! ! R8 R(3,7) 1.0942 estimate D2E/DX2 ! ! R9 R(4,5) 1.0771 estimate D2E/DX2 ! ! R10 R(4,6) 1.0751 estimate D2E/DX2 ! ! R11 R(4,12) 2.3896 estimate D2E/DX2 ! ! R12 R(4,13) 2.375 estimate D2E/DX2 ! ! R13 R(5,13) 2.4721 estimate D2E/DX2 ! ! R14 R(6,13) 2.4195 estimate D2E/DX2 ! ! R15 R(13,14) 1.176 estimate D2E/DX2 ! ! A1 A(2,1,9) 111.2469 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.2622 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.1762 estimate D2E/DX2 ! ! A4 A(9,1,10) 107.6933 estimate D2E/DX2 ! ! A5 A(9,1,11) 107.6997 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.5818 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.881 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.9941 estimate D2E/DX2 ! ! A9 A(3,2,8) 108.5401 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.1093 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.8756 estimate D2E/DX2 ! ! A12 A(4,3,7) 108.2627 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4078 estimate D2E/DX2 ! ! A14 A(3,4,6) 121.2507 estimate D2E/DX2 ! ! A15 A(3,4,12) 100.8187 estimate D2E/DX2 ! ! A16 A(3,4,13) 96.1914 estimate D2E/DX2 ! ! A17 A(5,4,6) 116.9117 estimate D2E/DX2 ! ! A18 A(5,4,12) 91.482 estimate D2E/DX2 ! ! A19 A(6,4,12) 89.3357 estimate D2E/DX2 ! ! A20 A(12,4,13) 162.7565 estimate D2E/DX2 ! ! A21 A(5,13,6) 44.0274 estimate D2E/DX2 ! ! A22 A(5,13,14) 152.7409 estimate D2E/DX2 ! ! A23 A(6,13,14) 152.6829 estimate D2E/DX2 ! ! A24 L(4,13,14,10,-1) 182.8327 estimate D2E/DX2 ! ! A25 L(4,13,14,10,-2) 179.4669 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -179.7537 estimate D2E/DX2 ! ! D2 D(9,1,2,8) 58.8594 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -59.6741 estimate D2E/DX2 ! ! D4 D(10,1,2,8) 178.939 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 60.2166 estimate D2E/DX2 ! ! D6 D(11,1,2,8) -61.1703 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.7737 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 60.1244 estimate D2E/DX2 ! ! D9 D(8,2,3,4) -56.5669 estimate D2E/DX2 ! ! D10 D(8,2,3,7) -177.6689 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.404 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -13.4705 estimate D2E/DX2 ! ! D13 D(2,3,4,12) 82.3929 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -94.7666 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -57.3942 estimate D2E/DX2 ! ! D16 D(7,3,4,6) 108.5393 estimate D2E/DX2 ! ! D17 D(7,3,4,12) -155.5972 estimate D2E/DX2 ! ! D18 D(7,3,4,13) 27.2432 estimate D2E/DX2 ! ! D19 D(6,5,13,4) -33.2066 estimate D2E/DX2 ! ! D20 D(14,5,13,4) -174.765 estimate D2E/DX2 ! ! D21 D(14,6,13,4) 174.4253 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= 71 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.531172 3 6 0 1.410999 0.000000 2.126649 4 6 0 1.417157 -0.029801 3.640364 5 1 0 2.348108 -0.023070 4.181974 6 1 0 0.523862 0.165764 4.205704 7 1 0 1.953008 0.892234 1.799063 8 1 0 -0.537102 -0.880366 1.906404 9 1 0 -1.021462 0.004391 -0.397165 10 1 0 0.516269 0.882574 -0.397873 11 1 0 0.508176 -0.887920 -0.396328 12 35 0 1.127642 -2.367197 4.044151 13 6 0 1.594813 2.319215 3.942080 14 7 0 1.686067 3.473147 4.149602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531172 0.000000 3 C 2.552167 1.531507 0.000000 4 C 3.906594 2.541243 1.514021 0.000000 5 H 4.796150 3.541313 2.258997 1.077059 0.000000 6 H 4.241445 2.730390 2.266486 1.075096 1.834147 7 H 2.801240 2.163813 1.094151 2.127834 2.583051 8 H 2.167464 1.097416 2.149104 2.747582 3.773276 9 H 1.095968 2.182175 3.505215 4.716956 5.685357 10 H 1.097166 2.183274 2.820051 4.236908 5.015060 11 H 1.097142 2.182178 2.822925 4.225813 5.009408 12 Br 4.819788 3.631840 3.059531 2.389620 2.646406 13 C 4.843778 3.706031 2.950989 2.374968 2.472106 14 N 5.667872 4.664949 4.028741 3.549970 3.558495 6 7 8 9 10 6 H 0.000000 7 H 2.891736 0.000000 8 H 2.739856 3.058476 0.000000 9 H 4.858032 3.802520 2.514723 0.000000 10 H 4.659055 2.625040 3.086623 1.770826 0.000000 11 H 4.721143 3.174308 2.528880 1.770879 1.770513 12 Br 2.608935 4.042962 3.090631 5.474337 5.537722 13 C 2.419460 2.599443 4.350443 5.570669 4.697062 14 N 3.506088 3.501058 5.378428 6.327407 5.362744 11 12 13 14 11 H 0.000000 12 Br 4.721213 0.000000 13 C 5.503479 4.710746 0.000000 14 N 6.408730 5.867928 1.175989 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.373527 3.072753 0.019480 2 6 0 -0.963608 1.689026 -0.492136 3 6 0 -0.823970 0.656463 0.630284 4 6 0 -0.390099 -0.706315 0.133441 5 1 0 -0.264637 -1.523640 0.823582 6 1 0 -0.414632 -0.952311 -0.912846 7 1 0 -1.778843 0.543063 1.152323 8 1 0 -0.007482 1.754728 -1.026764 9 1 0 -1.469766 3.788523 -0.804872 10 1 0 -2.337550 3.034268 0.541929 11 1 0 -0.631336 3.471302 0.722354 12 35 0 1.973897 -0.394701 -0.023722 13 6 0 -2.574848 -1.619158 -0.051122 14 7 0 -3.632263 -2.122574 -0.157873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5777618 0.7929222 0.5432619 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 398.1293807720 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.373527 3.072753 0.019480 2 C 2 1.9255 1.100 -0.963608 1.689026 -0.492136 3 C 3 1.9255 1.100 -0.823970 0.656463 0.630284 4 C 4 1.9255 1.100 -0.390099 -0.706315 0.133441 5 H 5 1.4430 1.100 -0.264637 -1.523640 0.823582 6 H 6 1.4430 1.100 -0.414632 -0.952311 -0.912846 7 H 7 1.4430 1.100 -1.778843 0.543063 1.152323 8 H 8 1.4430 1.100 -0.007482 1.754728 -1.026764 9 H 9 1.4430 1.100 -1.469766 3.788523 -0.804872 10 H 10 1.4430 1.100 -2.337550 3.034268 0.541929 11 H 11 1.4430 1.100 -0.631336 3.471302 0.722354 12 Br 12 2.0945 1.100 1.973897 -0.394701 -0.023722 13 C 13 1.9255 1.100 -2.574848 -1.619158 -0.051122 14 N 14 1.8300 1.100 -3.632263 -2.122574 -0.157873 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.54D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1431. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1047 466. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1431. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 817 64. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -2821.18156700 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0065 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83597 -61.79834 -56.31795 -56.31608 -56.31603 Alpha occ. eigenvalues -- -14.25619 -10.24492 -10.21134 -10.21019 -10.17985 Alpha occ. eigenvalues -- -10.12786 -8.50906 -6.45858 -6.45251 -6.45251 Alpha occ. eigenvalues -- -2.57497 -2.57333 -2.57332 -2.56850 -2.56850 Alpha occ. eigenvalues -- -0.81698 -0.78295 -0.72913 -0.67592 -0.61518 Alpha occ. eigenvalues -- -0.54889 -0.44694 -0.43987 -0.41119 -0.39615 Alpha occ. eigenvalues -- -0.36012 -0.34564 -0.33364 -0.30273 -0.26817 Alpha occ. eigenvalues -- -0.26690 -0.24528 -0.23748 -0.22595 -0.21939 Alpha virt. eigenvalues -- -0.07528 -0.00351 0.10148 0.10588 0.12170 Alpha virt. eigenvalues -- 0.12833 0.15346 0.17209 0.18771 0.19340 Alpha virt. eigenvalues -- 0.20109 0.24885 0.25232 0.28334 0.31241 Alpha virt. eigenvalues -- 0.40994 0.45254 0.47030 0.49613 0.50884 Alpha virt. eigenvalues -- 0.51810 0.52860 0.53684 0.54650 0.55157 Alpha virt. eigenvalues -- 0.56221 0.58581 0.59651 0.61822 0.62364 Alpha virt. eigenvalues -- 0.64019 0.68128 0.68778 0.69278 0.71834 Alpha virt. eigenvalues -- 0.74771 0.79346 0.83997 0.84436 0.86521 Alpha virt. eigenvalues -- 0.86948 0.88199 0.90269 0.91828 0.94953 Alpha virt. eigenvalues -- 0.95633 0.97246 1.00271 1.04402 1.06455 Alpha virt. eigenvalues -- 1.16298 1.23122 1.32168 1.41995 1.43179 Alpha virt. eigenvalues -- 1.53823 1.60008 1.61015 1.61147 1.63282 Alpha virt. eigenvalues -- 1.64220 1.65412 1.69044 1.72323 1.77177 Alpha virt. eigenvalues -- 1.88030 1.93011 1.94038 1.98526 2.03489 Alpha virt. eigenvalues -- 2.03922 2.07675 2.12856 2.14672 2.19396 Alpha virt. eigenvalues -- 2.27551 2.31235 2.35190 2.43946 2.48340 Alpha virt. eigenvalues -- 2.56533 2.65548 2.65676 2.68310 2.76035 Alpha virt. eigenvalues -- 2.98758 3.88003 4.07752 4.14525 4.24274 Alpha virt. eigenvalues -- 4.33732 4.45892 8.67024 72.83716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103493 0.355556 -0.047045 0.003420 -0.000136 0.000190 2 C 0.355556 5.079437 0.535055 -0.036400 0.003625 -0.009772 3 C -0.047045 0.535055 5.096853 0.338849 -0.028536 -0.028464 4 C 0.003420 -0.036400 0.338849 5.111782 0.368632 0.385972 5 H -0.000136 0.003625 -0.028536 0.368632 0.505649 -0.032023 6 H 0.000190 -0.009772 -0.028464 0.385972 -0.032023 0.479772 7 H -0.004302 -0.044159 0.349955 -0.048618 -0.002578 0.003398 8 H -0.053163 0.360387 -0.049266 -0.006224 0.000027 0.002219 9 H 0.366516 -0.029987 0.004253 -0.000147 0.000001 0.000003 10 H 0.372189 -0.033643 -0.004703 0.000027 -0.000001 0.000018 11 H 0.379451 -0.027479 -0.011355 0.000156 0.000006 -0.000021 12 Br -0.000029 -0.012809 -0.017992 0.062747 -0.018093 -0.021687 13 C -0.000026 -0.001567 -0.021034 0.064132 -0.006379 -0.007946 14 N 0.000001 0.000138 0.000626 -0.011152 0.000260 0.000369 7 8 9 10 11 12 1 C -0.004302 -0.053163 0.366516 0.372189 0.379451 -0.000029 2 C -0.044159 0.360387 -0.029987 -0.033643 -0.027479 -0.012809 3 C 0.349955 -0.049266 0.004253 -0.004703 -0.011355 -0.017992 4 C -0.048618 -0.006224 -0.000147 0.000027 0.000156 0.062747 5 H -0.002578 0.000027 0.000001 -0.000001 0.000006 -0.018093 6 H 0.003398 0.002219 0.000003 0.000018 -0.000021 -0.021687 7 H 0.552537 0.005087 -0.000067 0.003781 0.000418 0.003414 8 H 0.005087 0.567388 -0.003139 0.004528 0.000433 0.012251 9 H -0.000067 -0.003139 0.570981 -0.029305 -0.032325 -0.000005 10 H 0.003781 0.004528 -0.029305 0.558332 -0.028899 -0.000009 11 H 0.000418 0.000433 -0.032325 -0.028899 0.538481 0.000222 12 Br 0.003414 0.012251 -0.000005 -0.000009 0.000222 35.558195 13 C 0.013737 0.000044 0.000001 0.000007 -0.000004 0.003240 14 N -0.000551 -0.000001 -0.000000 0.000000 0.000000 -0.000039 13 14 1 C -0.000026 0.000001 2 C -0.001567 0.000138 3 C -0.021034 0.000626 4 C 0.064132 -0.011152 5 H -0.006379 0.000260 6 H -0.007946 0.000369 7 H 0.013737 -0.000551 8 H 0.000044 -0.000001 9 H 0.000001 -0.000000 10 H 0.000007 0.000000 11 H -0.000004 0.000000 12 Br 0.003240 -0.000039 13 C 5.456675 0.656885 14 N 0.656885 6.918142 Mulliken charges: 1 1 C -0.476114 2 C -0.138382 3 C -0.117195 4 C -0.233174 5 H 0.209545 6 H 0.227972 7 H 0.167949 8 H 0.159430 9 H 0.153222 10 H 0.157679 11 H 0.180916 12 Br -0.569406 13 C -0.157764 14 N -0.564677 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015702 2 C 0.021049 3 C 0.050753 4 C 0.204342 12 Br -0.569406 13 C -0.157764 14 N -0.564677 Electronic spatial extent (au): = 1908.2612 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1746 Y= 7.4854 Z= 0.6107 Tot= 9.1204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.7098 YY= -68.2905 ZZ= -57.2421 XY= -21.7286 XZ= -2.7906 YZ= -1.5001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6290 YY= 9.7903 ZZ= 20.8387 XY= -21.7286 XZ= -2.7906 YZ= -1.5001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 193.8342 YYY= 32.7539 ZZZ= -0.9531 XYY= 68.9543 XXY= 90.9643 XXZ= 8.8859 XZZ= 21.1351 YZZ= -1.9344 YYZ= 2.1029 XYZ= 2.8155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1998.4124 YYYY= -975.3943 ZZZZ= -107.4356 XXXY= -358.0988 XXXZ= -35.7264 YYYX= -155.5336 YYYZ= -8.6584 ZZZX= -3.5397 ZZZY= -1.2120 XXYY= -582.3523 XXZZ= -256.3677 YYZZ= -169.6420 XXYZ= -11.8337 YYXZ= -8.6523 ZZXY= -14.5529 N-N= 3.981293807720D+02 E-N=-7.523092477518D+03 KE= 2.802844263042D+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 -0.012694330 0.020142085 0.004239032 2 6 0.123107007 -0.065093466 -0.003109180 3 6 -0.122428247 0.061164251 0.010861448 4 6 0.007424011 -0.010005232 -0.011667908 5 1 0.000168955 0.000965948 -0.000032263 6 1 0.000478674 -0.003420322 -0.000726843 7 1 0.017673746 -0.015119376 -0.010676810 8 1 -0.015160782 0.014161403 0.010833916 9 1 -0.000038719 0.000191582 -0.001222916 10 1 0.000472451 -0.000767696 -0.001155449 11 1 -0.002092883 -0.000665621 0.002626879 12 35 0.001002419 -0.002521848 0.000101307 13 6 0.002542945 0.000388970 -0.000136552 14 7 -0.000455248 0.000579322 0.000065338 ------------------------------------------------------------------- Cartesian Forces: Max 0.123107007 RMS 0.031003900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090964828 RMS 0.014217744 Search for a saddle point. Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00352 0.00356 0.00583 0.01912 0.02503 Eigenvalues --- 0.02702 0.02999 0.04361 0.06152 0.06418 Eigenvalues --- 0.06943 0.06973 0.08014 0.11387 0.11696 Eigenvalues --- 0.13435 0.15464 0.15981 0.16000 0.16003 Eigenvalues --- 0.19202 0.22619 0.23192 0.23408 0.28816 Eigenvalues --- 0.29291 0.30652 0.33816 0.33855 0.33970 Eigenvalues --- 0.34000 0.34129 0.34133 0.34337 1.17876 Eigenvalues --- 2.17023 Eigenvectors required to have negative eigenvalues: D10 D8 D9 D7 D6 1 -0.44984 -0.44975 -0.44962 -0.44953 0.17844 D5 D4 D3 D2 D1 1 0.17840 0.17823 0.17819 0.17800 0.17796 RFO step: Lambda0=3.866629669D-03 Lambda=-5.70788377D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.11016771 RMS(Int)= 0.02398872 Iteration 2 RMS(Cart)= 0.04783064 RMS(Int)= 0.00371434 Iteration 3 RMS(Cart)= 0.00154902 RMS(Int)= 0.00343938 Iteration 4 RMS(Cart)= 0.00000487 RMS(Int)= 0.00343938 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00343938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89350 -0.00449 0.00000 -0.01076 -0.01076 2.88273 R2 2.07108 0.00048 0.00000 0.00098 0.00098 2.07206 R3 2.07334 0.00003 0.00000 -0.00009 -0.00009 2.07325 R4 2.07330 -0.00139 0.00000 -0.00286 -0.00286 2.07044 R5 2.89413 -0.09096 0.00000 -0.21379 -0.21379 2.68034 R6 2.07382 -0.00024 0.00000 -0.00050 -0.00050 2.07332 R7 2.86108 -0.01207 0.00000 -0.02729 -0.02729 2.83379 R8 2.06765 -0.00038 0.00000 -0.00078 -0.00078 2.06686 R9 2.03535 0.00062 0.00000 0.00174 0.00174 2.03708 R10 2.03164 -0.00186 0.00000 -0.00449 -0.00449 2.02715 R11 4.51573 0.00237 0.00000 0.01641 0.01641 4.53213 R12 4.48804 0.00024 0.00000 0.00216 0.00206 4.49010 R13 4.67160 -0.00147 0.00000 -0.01865 -0.01860 4.65300 R14 4.57212 0.00233 0.00000 0.02878 0.02882 4.60094 R15 2.22230 0.00054 0.00000 0.00036 0.00036 2.22266 A1 1.94162 0.00176 0.00000 0.00677 0.00672 1.94834 A2 1.94189 0.00255 0.00000 0.01065 0.01063 1.95253 A3 1.94039 -0.00425 0.00000 -0.01749 -0.01747 1.92292 A4 1.87960 -0.00097 0.00000 -0.00076 -0.00084 1.87876 A5 1.87971 -0.00010 0.00000 -0.00326 -0.00327 1.87645 A6 1.87766 0.00099 0.00000 0.00407 0.00411 1.88177 A7 1.97014 0.03167 0.00000 0.11475 0.10443 2.07458 A8 1.91976 0.00281 0.00000 0.07245 0.06037 1.98013 A9 1.89438 -0.00207 0.00000 0.05689 0.04328 1.93766 A10 1.97413 0.02517 0.00000 0.09248 0.08521 2.05934 A11 1.91769 -0.00205 0.00000 0.04650 0.03620 1.95389 A12 1.88954 0.00361 0.00000 0.06677 0.05844 1.94798 A13 2.10151 -0.00040 0.00000 -0.00203 -0.00205 2.09946 A14 2.11622 0.00064 0.00000 0.00264 0.00263 2.11885 A15 1.75962 -0.00081 0.00000 -0.00238 -0.00262 1.75699 A16 1.67886 0.00062 0.00000 0.00336 0.00312 1.68197 A17 2.04049 0.00000 0.00000 0.00101 0.00101 2.04151 A18 1.59666 -0.00109 0.00000 -0.00844 -0.00834 1.58832 A19 1.55920 0.00094 0.00000 0.00415 0.00428 1.56349 A20 2.84064 0.00063 0.00000 0.00277 0.00240 2.84304 A21 0.76842 -0.00030 0.00000 -0.00091 -0.00098 0.76744 A22 2.66583 0.00015 0.00000 0.00412 0.00413 2.66996 A23 2.66482 0.00017 0.00000 -0.00565 -0.00555 2.65927 A24 3.19103 0.00001 0.00000 0.00089 0.00124 3.19228 A25 3.13229 0.00018 0.00000 -0.00765 -0.00779 3.12450 D1 -3.13729 0.01036 0.00000 0.01727 0.01939 -3.11790 D2 1.02729 -0.01066 0.00000 -0.18606 -0.18823 0.83906 D3 -1.04151 0.01204 0.00000 0.02806 0.03025 -1.01126 D4 3.12307 -0.00897 0.00000 -0.17527 -0.17737 2.94571 D5 1.05098 0.01215 0.00000 0.02862 0.03074 1.08172 D6 -1.06762 -0.00886 0.00000 -0.17472 -0.17688 -1.24450 D7 -3.12019 -0.00145 0.00000 0.21489 0.21413 -2.90606 D8 1.04937 -0.02171 0.00000 0.03311 0.03095 1.08032 D9 -0.98728 0.02163 0.00000 0.42339 0.42555 -0.56173 D10 -3.10091 0.00136 0.00000 0.24161 0.24237 -2.85854 D11 -3.13119 -0.00816 0.00000 -0.07908 -0.08053 3.07147 D12 -0.23510 -0.00702 0.00000 -0.07112 -0.07257 -0.30767 D13 1.43803 -0.00624 0.00000 -0.06698 -0.06842 1.36960 D14 -1.65399 -0.00895 0.00000 -0.08990 -0.09137 -1.74536 D15 -1.00172 0.00831 0.00000 0.08800 0.08946 -0.91226 D16 1.89437 0.00946 0.00000 0.09596 0.09742 1.99179 D17 -2.71568 0.01023 0.00000 0.10011 0.10156 -2.61412 D18 0.47548 0.00752 0.00000 0.07718 0.07861 0.55410 D19 -0.57957 0.00054 0.00000 0.00338 0.00331 -0.57625 D20 -3.05022 0.00056 0.00000 0.01491 0.01481 -3.03541 D21 3.04430 0.00048 0.00000 0.00607 0.00615 3.05044 Item Value Threshold Converged? Maximum Force 0.090965 0.000450 NO RMS Force 0.014218 0.000300 NO Maximum Displacement 0.553288 0.001800 NO RMS Displacement 0.150189 0.001200 NO Predicted change in Energy=-3.456949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017504 -0.102027 -0.029114 2 6 0 0.079875 0.076318 1.484616 3 6 0 1.348877 0.133643 2.115593 4 6 0 1.399482 -0.001542 3.608209 5 1 0 2.347909 -0.028234 4.119884 6 1 0 0.524622 0.141249 4.212330 7 1 0 1.940170 0.985592 1.768003 8 1 0 -0.601652 -0.587578 2.030972 9 1 0 -1.016725 -0.106669 -0.393302 10 1 0 0.552450 0.697123 -0.557187 11 1 0 0.472424 -1.056506 -0.316211 12 35 0 1.155788 -2.375397 3.847525 13 6 0 1.605013 2.318878 4.076246 14 7 0 1.701801 3.454120 4.368233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525476 0.000000 3 C 2.535323 1.418374 0.000000 4 C 3.892310 2.501414 1.499579 0.000000 5 H 4.759246 3.478440 2.245318 1.077978 0.000000 6 H 4.278575 2.764496 2.252945 1.072722 1.833479 7 H 2.847664 2.089924 1.093737 2.157112 2.593345 8 H 2.205237 1.097152 2.081318 2.614508 3.657366 9 H 1.096487 2.182336 3.456642 4.675596 5.629899 10 H 1.097118 2.185792 2.845269 4.307681 5.062096 11 H 1.095631 2.163415 2.845750 4.168148 4.924808 12 Br 4.635972 3.570972 3.054858 2.398301 2.646603 13 C 5.023440 3.751222 2.947035 2.376058 2.462262 14 N 5.900822 4.728154 4.027966 3.551146 3.550482 6 7 8 9 10 6 H 0.000000 7 H 2.948122 0.000000 8 H 2.560860 3.000812 0.000000 9 H 4.863030 3.821976 2.506125 0.000000 10 H 4.801882 2.723140 3.111427 1.770664 0.000000 11 H 4.684552 3.266250 2.623509 1.767964 1.771916 12 Br 2.620107 4.029381 3.095926 5.277457 5.404247 13 C 2.434714 2.686627 4.183300 5.721333 5.020626 14 N 3.519257 3.593278 5.206151 6.537723 5.760366 11 12 13 14 11 H 0.000000 12 Br 4.420765 0.000000 13 C 5.654171 4.721264 0.000000 14 N 6.618243 5.878141 1.176180 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759793 3.224893 0.024097 2 6 0 -0.770013 1.769993 -0.434423 3 6 0 -0.811456 0.743996 0.544043 4 6 0 -0.512270 -0.658672 0.106154 5 1 0 -0.469722 -1.456717 0.829584 6 1 0 -0.548302 -0.941012 -0.928118 7 1 0 -1.721888 0.791829 1.148269 8 1 0 -0.020082 1.549511 -1.204314 9 1 0 -0.750982 3.916731 -0.826530 10 1 0 -1.635572 3.465628 0.639504 11 1 0 0.135823 3.426318 0.622183 12 35 0 1.881793 -0.584659 -0.015640 13 6 0 -2.772397 -1.377326 -0.038815 14 7 0 -3.870920 -1.786647 -0.134218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5566094 0.8117961 0.5475139 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 400.6846723491 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.759793 3.224893 0.024097 2 C 2 1.9255 1.100 -0.770013 1.769993 -0.434423 3 C 3 1.9255 1.100 -0.811456 0.743996 0.544043 4 C 4 1.9255 1.100 -0.512270 -0.658672 0.106154 5 H 5 1.4430 1.100 -0.469722 -1.456717 0.829584 6 H 6 1.4430 1.100 -0.548302 -0.941012 -0.928118 7 H 7 1.4430 1.100 -1.721888 0.791829 1.148269 8 H 8 1.4430 1.100 -0.020082 1.549511 -1.204314 9 H 9 1.4430 1.100 -0.750982 3.916731 -0.826530 10 H 10 1.4430 1.100 -1.635572 3.465628 0.639504 11 H 11 1.4430 1.100 0.135823 3.426318 0.622183 12 Br 12 2.0945 1.100 1.881793 -0.584659 -0.015640 13 C 13 1.9255 1.100 -2.772397 -1.377326 -0.038815 14 N 14 1.8300 1.100 -3.870920 -1.786647 -0.134218 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.55D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998122 0.002905 -0.000781 0.061182 Ang= 7.02 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= 6526875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1452 1199. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 354. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1461 1320. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2821.21655753 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0065 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 -0.010316723 0.021299422 0.003056576 2 6 0.063745267 -0.059853202 0.007959095 3 6 -0.071712479 0.056583820 0.007730473 4 6 0.006331556 -0.003220177 -0.009353170 5 1 -0.001004076 0.001100971 -0.000728508 6 1 -0.002201268 -0.002961222 0.000880773 7 1 0.020126507 -0.018431901 -0.009220462 8 1 -0.008364746 0.009057120 -0.001293982 9 1 0.000586041 0.000618378 -0.000057681 10 1 0.001266815 -0.001000339 -0.000708972 11 1 -0.000748842 -0.000583380 0.002018250 12 35 0.000968732 -0.002295322 0.000670634 13 6 0.001665105 0.000036924 -0.000882956 14 7 -0.000341888 -0.000351091 -0.000070070 ------------------------------------------------------------------- Cartesian Forces: Max 0.071712479 RMS 0.020610142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044964276 RMS 0.008043076 Search for a saddle point. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00208 0.00575 0.01498 0.01916 0.02437 Eigenvalues --- 0.02973 0.03091 0.04365 0.06150 0.06412 Eigenvalues --- 0.06943 0.06973 0.08006 0.11374 0.11632 Eigenvalues --- 0.13435 0.15458 0.15980 0.15993 0.16003 Eigenvalues --- 0.19211 0.22371 0.23187 0.23364 0.27865 Eigenvalues --- 0.29057 0.30651 0.33815 0.33856 0.33970 Eigenvalues --- 0.34000 0.34130 0.34137 0.34337 1.17876 Eigenvalues --- 2.16928 Eigenvectors required to have negative eigenvalues: D2 D6 D4 D1 D5 1 -0.42167 -0.42074 -0.41792 -0.37076 -0.36983 D3 D8 D10 D7 D17 1 -0.36701 -0.13673 -0.09277 -0.08495 0.07656 RFO step: Lambda0=7.132031159D-03 Lambda=-3.60572410D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06459924 RMS(Int)= 0.04712781 Iteration 2 RMS(Cart)= 0.06856434 RMS(Int)= 0.00548964 Iteration 3 RMS(Cart)= 0.00464023 RMS(Int)= 0.00357716 Iteration 4 RMS(Cart)= 0.00001535 RMS(Int)= 0.00357714 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00357714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88273 -0.00627 0.00000 -0.02173 -0.02173 2.86100 R2 2.07206 -0.00054 0.00000 -0.00172 -0.00172 2.07034 R3 2.07325 0.00023 0.00000 0.00076 0.00076 2.07401 R4 2.07044 -0.00033 0.00000 -0.00091 -0.00091 2.06953 R5 2.68034 -0.04496 0.00000 -0.15058 -0.15058 2.52976 R6 2.07332 -0.00093 0.00000 -0.00288 -0.00288 2.07044 R7 2.83379 -0.00856 0.00000 -0.02774 -0.02774 2.80606 R8 2.06686 -0.00054 0.00000 -0.00165 -0.00165 2.06522 R9 2.03708 -0.00089 0.00000 -0.00197 -0.00202 2.03507 R10 2.02715 0.00115 0.00000 0.00415 0.00420 2.03135 R11 4.53213 0.00224 0.00000 0.02436 0.02436 4.55649 R12 4.49010 -0.00151 0.00000 -0.01213 -0.01230 4.47780 R13 4.65300 -0.00100 0.00000 -0.02568 -0.02559 4.62741 R14 4.60094 0.00228 0.00000 0.03379 0.03387 4.63481 R15 2.22266 -0.00038 0.00000 -0.00039 -0.00039 2.22226 A1 1.94834 0.00065 0.00000 0.00424 0.00419 1.95253 A2 1.95253 0.00168 0.00000 0.01095 0.01093 1.96345 A3 1.92292 -0.00333 0.00000 -0.02093 -0.02092 1.90200 A4 1.87876 -0.00013 0.00000 0.00319 0.00311 1.88187 A5 1.87645 0.00071 0.00000 0.00160 0.00157 1.87802 A6 1.88177 0.00045 0.00000 0.00104 0.00108 1.88285 A7 2.07458 0.01774 0.00000 0.09231 0.08043 2.15500 A8 1.98013 -0.00253 0.00000 0.04027 0.02673 2.00686 A9 1.93766 -0.00016 0.00000 0.06622 0.05355 1.99121 A10 2.05934 0.00673 0.00000 0.04513 0.03675 2.09609 A11 1.95389 0.00493 0.00000 0.08921 0.08050 2.03439 A12 1.94798 0.00023 0.00000 0.04587 0.03572 1.98370 A13 2.09946 -0.00079 0.00000 -0.00469 -0.00471 2.09475 A14 2.11885 0.00045 0.00000 0.00398 0.00400 2.12286 A15 1.75699 0.00171 0.00000 0.00776 0.00740 1.76440 A16 1.68197 -0.00193 0.00000 -0.00885 -0.00921 1.67276 A17 2.04151 0.00034 0.00000 0.00210 0.00208 2.04358 A18 1.58832 -0.00167 0.00000 -0.01451 -0.01433 1.57399 A19 1.56349 -0.00010 0.00000 0.00048 0.00064 1.56412 A20 2.84304 0.00039 0.00000 0.00352 0.00298 2.84602 A21 0.76744 0.00004 0.00000 0.00042 0.00030 0.76774 A22 2.66996 0.00017 0.00000 0.00589 0.00573 2.67569 A23 2.65927 -0.00027 0.00000 0.00084 0.00104 2.66031 A24 3.19228 0.00001 0.00000 -0.00631 -0.00625 3.18603 A25 3.12450 0.00003 0.00000 0.00036 -0.00044 3.12407 D1 -3.11790 0.00857 0.00000 0.41602 0.41652 -2.70138 D2 0.83906 -0.00801 0.00000 0.16047 0.15993 0.99899 D3 -1.01126 0.01004 0.00000 0.43076 0.43132 -0.57993 D4 2.94571 -0.00654 0.00000 0.17521 0.17474 3.12045 D5 1.08172 0.00946 0.00000 0.42514 0.42562 1.50734 D6 -1.24450 -0.00712 0.00000 0.16958 0.16904 -1.07546 D7 -2.90606 -0.00738 0.00000 -0.07858 -0.07855 -2.98461 D8 1.08032 -0.01979 0.00000 -0.28913 -0.29379 0.78653 D9 -0.56173 0.00754 0.00000 0.15972 0.16437 -0.39736 D10 -2.85854 -0.00487 0.00000 -0.05084 -0.05087 -2.90941 D11 3.07147 -0.00639 0.00000 -0.12032 -0.12044 2.95103 D12 -0.30767 -0.00633 0.00000 -0.11309 -0.11322 -0.42089 D13 1.36960 -0.00525 0.00000 -0.10658 -0.10669 1.26291 D14 -1.74536 -0.00717 0.00000 -0.13409 -0.13419 -1.87955 D15 -0.91226 0.00808 0.00000 0.10904 0.10915 -0.80311 D16 1.99179 0.00814 0.00000 0.11627 0.11636 2.10815 D17 -2.61412 0.00922 0.00000 0.12277 0.12289 -2.49122 D18 0.55410 0.00729 0.00000 0.09527 0.09540 0.64950 D19 -0.57625 -0.00028 0.00000 0.00059 0.00060 -0.57565 D20 -3.03541 0.00016 0.00000 -0.00667 -0.00697 -3.04238 D21 3.05044 0.00017 0.00000 0.01742 0.01719 3.06763 Item Value Threshold Converged? Maximum Force 0.044964 0.000450 NO RMS Force 0.008043 0.000300 NO Maximum Displacement 0.516864 0.001800 NO RMS Displacement 0.118777 0.001200 NO Predicted change in Energy=-2.386587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024444 -0.096798 -0.017509 2 6 0 0.148516 -0.035914 1.490145 3 6 0 1.306962 0.172552 2.127825 4 6 0 1.382692 0.020937 3.603023 5 1 0 2.340369 0.014362 4.095515 6 1 0 0.512696 0.124663 4.225799 7 1 0 1.944310 0.968954 1.735538 8 1 0 -0.555697 -0.671393 2.038465 9 1 0 -0.983958 0.166843 -0.355017 10 1 0 0.733471 0.570123 -0.524511 11 1 0 0.228237 -1.119973 -0.350577 12 35 0 1.240327 -2.375225 3.831015 13 6 0 1.562438 2.336132 4.074531 14 7 0 1.642731 3.473708 4.361556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513976 0.000000 3 C 2.513933 1.338689 0.000000 4 C 3.868715 2.447586 1.484901 0.000000 5 H 4.721529 3.405099 2.228174 1.076911 0.000000 6 H 4.277044 2.764456 2.243802 1.074943 1.835628 7 H 2.809784 2.072403 1.092867 2.168329 2.576354 8 H 2.212183 1.095630 2.046882 2.585442 3.617860 9 H 1.095579 2.174450 3.378291 4.613936 5.557125 10 H 1.097521 2.183642 2.742598 4.214218 4.922971 11 H 1.095150 2.137708 2.996121 4.273803 5.051292 12 Br 4.634732 3.484839 3.065366 2.411191 2.643895 13 C 5.002935 3.782172 2.921645 2.369548 2.448721 14 N 5.877378 4.774424 3.999990 3.544661 3.539004 6 7 8 9 10 6 H 0.000000 7 H 2.993951 0.000000 8 H 2.561171 3.005418 0.000000 9 H 4.819298 3.686266 2.571926 0.000000 10 H 4.776256 2.594807 3.126046 1.772265 0.000000 11 H 4.751132 3.414732 2.554075 1.767861 1.772551 12 Br 2.633390 4.008759 3.056466 5.378887 5.282290 13 C 2.452638 2.736035 4.204433 5.550751 4.995714 14 N 3.537161 3.641526 5.235618 6.330949 5.755972 11 12 13 14 11 H 0.000000 12 Br 4.481707 0.000000 13 C 5.771163 4.728630 0.000000 14 N 6.731039 5.886716 1.175972 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768556 3.214090 0.015209 2 6 0 -0.672472 1.754847 -0.376581 3 6 0 -0.834525 0.745947 0.488259 4 6 0 -0.529669 -0.646806 0.073248 5 1 0 -0.489411 -1.431786 0.809402 6 1 0 -0.550586 -0.944730 -0.959373 7 1 0 -1.679826 0.823356 1.176613 8 1 0 0.030556 1.539071 -1.188736 9 1 0 -1.047093 3.847293 -0.834358 10 1 0 -1.498581 3.386633 0.816361 11 1 0 0.209733 3.551843 0.373296 12 35 0 1.879447 -0.589625 -0.008803 13 6 0 -2.785236 -1.364049 -0.039618 14 7 0 -3.887524 -1.765569 -0.121172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5771434 0.8120449 0.5485823 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 402.5232989443 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.768556 3.214090 0.015209 2 C 2 1.9255 1.100 -0.672472 1.754847 -0.376581 3 C 3 1.9255 1.100 -0.834525 0.745947 0.488259 4 C 4 1.9255 1.100 -0.529669 -0.646806 0.073248 5 H 5 1.4430 1.100 -0.489411 -1.431786 0.809402 6 H 6 1.4430 1.100 -0.550586 -0.944730 -0.959373 7 H 7 1.4430 1.100 -1.679826 0.823356 1.176613 8 H 8 1.4430 1.100 0.030556 1.539071 -1.188736 9 H 9 1.4430 1.100 -1.047093 3.847293 -0.834358 10 H 10 1.4430 1.100 -1.498581 3.386633 0.816361 11 H 11 1.4430 1.100 0.209733 3.551843 0.373296 12 Br 12 2.0945 1.100 1.879447 -0.589625 -0.008803 13 C 13 1.9255 1.100 -2.785236 -1.364049 -0.039618 14 N 14 1.8300 1.100 -3.887524 -1.765569 -0.121172 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.55D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.000882 -0.000186 0.001925 Ang= 0.24 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= 6447468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.28D-15 for 1050 477. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 782 746. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2821.23994501 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0064 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 -0.005073441 0.015898117 0.004990262 2 6 0.005829526 -0.042622011 -0.015289571 3 6 -0.015606984 0.047194812 0.019717713 4 6 0.007782482 -0.000543412 -0.001694001 5 1 -0.000981020 0.000974767 0.000226051 6 1 -0.001038957 -0.003016427 0.000114567 7 1 0.014477751 -0.016468924 -0.005763482 8 1 -0.005336010 0.005635540 -0.003014184 9 1 -0.000741397 -0.000637191 -0.000811360 10 1 0.000432040 -0.000879984 0.001423368 11 1 -0.000863509 -0.001642206 -0.000154066 12 35 0.000805581 -0.002743230 0.001366692 13 6 0.000432407 -0.000740123 -0.001067815 14 7 -0.000118469 -0.000409728 -0.000044174 ------------------------------------------------------------------- Cartesian Forces: Max 0.047194812 RMS 0.011879274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014874978 RMS 0.004155399 Search for a saddle point. Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00467 0.00569 0.01435 0.01913 0.02397 Eigenvalues --- 0.02967 0.03118 0.04366 0.06151 0.06395 Eigenvalues --- 0.06942 0.06970 0.07984 0.10941 0.11112 Eigenvalues --- 0.13433 0.15460 0.15976 0.15992 0.15998 Eigenvalues --- 0.19208 0.22084 0.23133 0.23186 0.28409 Eigenvalues --- 0.29424 0.30650 0.33815 0.33853 0.33971 Eigenvalues --- 0.34002 0.34128 0.34136 0.34339 1.17876 Eigenvalues --- 2.16692 Eigenvectors required to have negative eigenvalues: D6 D4 D2 D5 D3 1 -0.40905 -0.40756 -0.40678 -0.40565 -0.40416 D1 R5 D7 A10 D8 1 -0.40338 -0.07320 -0.02785 -0.02213 -0.01998 RFO step: Lambda0=7.590339138D-04 Lambda=-2.01137245D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09443970 RMS(Int)= 0.02838927 Iteration 2 RMS(Cart)= 0.04312175 RMS(Int)= 0.00354709 Iteration 3 RMS(Cart)= 0.00155972 RMS(Int)= 0.00334658 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00334658 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00334658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86100 -0.00543 0.00000 -0.02434 -0.02434 2.83666 R2 2.07034 0.00078 0.00000 0.00189 0.00189 2.07223 R3 2.07401 -0.00091 0.00000 -0.00262 -0.00262 2.07140 R4 2.06953 0.00142 0.00000 0.00445 0.00445 2.07398 R5 2.52976 0.01487 0.00000 0.03225 0.03225 2.56200 R6 2.07044 -0.00135 0.00000 -0.00494 -0.00494 2.06550 R7 2.80606 -0.00008 0.00000 -0.00529 -0.00529 2.80077 R8 2.06522 -0.00149 0.00000 -0.00499 -0.00499 2.06023 R9 2.03507 -0.00055 0.00000 -0.00258 -0.00266 2.03241 R10 2.03135 0.00013 0.00000 0.00215 0.00224 2.03359 R11 4.55649 0.00281 0.00000 0.04113 0.04113 4.59762 R12 4.47780 -0.00224 0.00000 -0.02566 -0.02583 4.45197 R13 4.62741 -0.00049 0.00000 -0.02861 -0.02849 4.59892 R14 4.63481 0.00149 0.00000 0.03071 0.03074 4.66556 R15 2.22226 -0.00041 0.00000 -0.00052 -0.00052 2.22175 A1 1.95253 0.00136 0.00000 0.00952 0.00952 1.96205 A2 1.96345 -0.00157 0.00000 -0.00698 -0.00700 1.95645 A3 1.90200 -0.00045 0.00000 -0.00826 -0.00828 1.89372 A4 1.88187 0.00081 0.00000 0.00910 0.00910 1.89097 A5 1.87802 -0.00090 0.00000 -0.00632 -0.00630 1.87172 A6 1.88285 0.00075 0.00000 0.00281 0.00276 1.88561 A7 2.15500 0.00466 0.00000 0.03927 0.03025 2.18525 A8 2.00686 -0.00274 0.00000 0.00684 -0.00311 2.00375 A9 1.99121 0.00298 0.00000 0.07151 0.06300 2.05421 A10 2.09609 0.00768 0.00000 0.04606 0.03546 2.13155 A11 2.03439 0.00097 0.00000 0.07650 0.06643 2.10082 A12 1.98370 -0.00242 0.00000 0.02245 0.01068 1.99438 A13 2.09475 0.00033 0.00000 0.00132 0.00131 2.09606 A14 2.12286 -0.00036 0.00000 0.00009 0.00012 2.12298 A15 1.76440 0.00330 0.00000 0.01670 0.01643 1.78083 A16 1.67276 -0.00294 0.00000 -0.01737 -0.01764 1.65513 A17 2.04358 -0.00004 0.00000 0.00032 0.00026 2.04384 A18 1.57399 -0.00200 0.00000 -0.01818 -0.01801 1.55598 A19 1.56412 -0.00115 0.00000 -0.00716 -0.00704 1.55709 A20 2.84602 -0.00037 0.00000 0.00060 0.00018 2.84620 A21 0.76774 -0.00018 0.00000 -0.00021 -0.00034 0.76740 A22 2.67569 0.00003 0.00000 -0.00455 -0.00473 2.67096 A23 2.66031 -0.00007 0.00000 -0.00161 -0.00137 2.65894 A24 3.18603 0.00003 0.00000 0.00346 0.00325 3.18927 A25 3.12407 0.00004 0.00000 -0.00111 -0.00193 3.12213 D1 -2.70138 0.00511 0.00000 -0.02758 -0.02870 -2.73009 D2 0.99899 -0.00524 0.00000 -0.28013 -0.27902 0.71997 D3 -0.57993 0.00603 0.00000 -0.01381 -0.01494 -0.59488 D4 3.12045 -0.00432 0.00000 -0.26636 -0.26526 2.85519 D5 1.50734 0.00568 0.00000 -0.02024 -0.02133 1.48602 D6 -1.07546 -0.00468 0.00000 -0.27279 -0.27164 -1.34711 D7 -2.98461 -0.00459 0.00000 -0.18273 -0.18260 3.11598 D8 0.78653 -0.01399 0.00000 -0.43145 -0.43717 0.34936 D9 -0.39736 0.00405 0.00000 0.04951 0.05523 -0.34213 D10 -2.90941 -0.00535 0.00000 -0.19921 -0.19934 -3.10874 D11 2.95103 -0.00371 0.00000 -0.07504 -0.07435 2.87667 D12 -0.42089 -0.00406 0.00000 -0.06607 -0.06540 -0.48630 D13 1.26291 -0.00343 0.00000 -0.06395 -0.06328 1.19963 D14 -1.87955 -0.00436 0.00000 -0.08771 -0.08706 -1.96661 D15 -0.80311 0.00645 0.00000 0.18486 0.18421 -0.61890 D16 2.10815 0.00609 0.00000 0.19383 0.19316 2.30132 D17 -2.49122 0.00673 0.00000 0.19595 0.19528 -2.29594 D18 0.64950 0.00579 0.00000 0.17219 0.17151 0.82100 D19 -0.57565 -0.00039 0.00000 -0.00144 -0.00131 -0.57697 D20 -3.04238 0.00009 0.00000 0.00655 0.00633 -3.03605 D21 3.06763 0.00006 0.00000 -0.00680 -0.00708 3.06055 Item Value Threshold Converged? Maximum Force 0.014875 0.000450 NO RMS Force 0.004155 0.000300 NO Maximum Displacement 0.442627 0.001800 NO RMS Displacement 0.132206 0.001200 NO Predicted change in Energy=-1.505334D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009509 -0.035855 -0.017531 2 6 0 0.165968 -0.154230 1.470689 3 6 0 1.293110 0.140592 2.164017 4 6 0 1.362395 0.028721 3.640266 5 1 0 2.316305 0.029829 4.137022 6 1 0 0.488350 0.146340 4.256920 7 1 0 2.056190 0.785152 1.727159 8 1 0 -0.584227 -0.778793 1.962427 9 1 0 -1.038085 0.080731 -0.319921 10 1 0 0.582274 0.804351 -0.426810 11 1 0 0.381213 -0.958499 -0.481297 12 35 0 1.232417 -2.377831 3.973270 13 6 0 1.580924 2.345939 4.004839 14 7 0 1.681194 3.492522 4.244750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501097 0.000000 3 C 2.537305 1.355755 0.000000 4 C 3.900506 2.484345 1.482103 0.000000 5 H 4.752466 3.430329 2.225297 1.075506 0.000000 6 H 4.305045 2.820878 2.242301 1.076127 1.835584 7 H 2.811921 2.126301 1.090227 2.171064 2.538821 8 H 2.196524 1.093014 2.100072 2.693800 3.714273 9 H 1.096579 2.170539 3.407051 4.631209 5.578429 10 H 1.096137 2.166262 2.767354 4.213229 4.943209 11 H 1.097504 2.122128 3.006200 4.350242 5.103944 12 Br 4.786109 3.513491 3.101537 2.432956 2.645459 13 C 4.931709 3.830778 2.887044 2.355879 2.433644 14 N 5.780226 4.825984 3.964277 3.530573 3.522103 6 7 8 9 10 6 H 0.000000 7 H 3.043993 0.000000 8 H 2.696477 3.077837 0.000000 9 H 4.825120 3.776412 2.480703 0.000000 10 H 4.730658 2.610054 3.094435 1.777812 0.000000 11 H 4.866503 3.274622 2.633659 1.766479 1.775116 12 Br 2.646797 3.965864 3.146523 5.443454 5.468973 13 C 2.468905 2.801742 4.315469 5.540210 4.797219 14 N 3.552457 3.716011 5.346518 6.314350 5.500669 11 12 13 14 11 H 0.000000 12 Br 4.752075 0.000000 13 C 5.699477 4.736713 0.000000 14 N 6.620956 5.893737 1.175697 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.161865 3.160053 0.007115 2 6 0 -0.740180 1.760899 -0.336164 3 6 0 -0.891332 0.679588 0.467572 4 6 0 -0.478053 -0.679848 0.045956 5 1 0 -0.381449 -1.464571 0.775058 6 1 0 -0.461832 -0.968885 -0.990502 7 1 0 -1.615787 0.695266 1.282136 8 1 0 -0.024050 1.686506 -1.158540 9 1 0 -1.333135 3.775720 -0.884011 10 1 0 -2.071155 3.178256 0.618978 11 1 0 -0.356390 3.635628 0.581183 12 35 0 1.946082 -0.479634 -0.006574 13 6 0 -2.671484 -1.534627 -0.045585 14 7 0 -3.744515 -2.009591 -0.118222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585795 0.7994141 0.5400703 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 399.7980777650 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.161865 3.160053 0.007115 2 C 2 1.9255 1.100 -0.740180 1.760899 -0.336164 3 C 3 1.9255 1.100 -0.891332 0.679588 0.467572 4 C 4 1.9255 1.100 -0.478053 -0.679848 0.045956 5 H 5 1.4430 1.100 -0.381449 -1.464571 0.775058 6 H 6 1.4430 1.100 -0.461832 -0.968885 -0.990502 7 H 7 1.4430 1.100 -1.615787 0.695266 1.282136 8 H 8 1.4430 1.100 -0.024050 1.686506 -1.158540 9 H 9 1.4430 1.100 -1.333135 3.775720 -0.884011 10 H 10 1.4430 1.100 -2.071155 3.178256 0.618978 11 H 11 1.4430 1.100 -0.356390 3.635628 0.581183 12 Br 12 2.0945 1.100 1.946082 -0.479634 -0.006574 13 C 13 1.9255 1.100 -2.671484 -1.534627 -0.045585 14 N 14 1.8300 1.100 -3.744515 -2.009591 -0.118222 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.55D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999269 -0.002050 0.001597 -0.038146 Ang= -4.38 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= 6562323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 359. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1476 1330. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1476 1330. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2821.25224125 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0065 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 0.001418203 0.004637589 0.000748353 2 6 0.016493313 -0.014691065 0.002038602 3 6 -0.025333331 0.020909150 0.004567787 4 6 0.005475027 0.001524121 -0.004757660 5 1 -0.000267692 0.000676066 0.000249854 6 1 -0.000486243 -0.003123949 -0.000510686 7 1 0.003385009 -0.009058665 -0.003257016 8 1 -0.000538160 0.005334709 0.002419783 9 1 0.000623178 0.000210036 0.001441975 10 1 0.000711649 -0.001001027 -0.000497679 11 1 -0.001124633 -0.000332432 -0.003116876 12 35 0.000194668 -0.003218006 0.001295135 13 6 -0.000646102 -0.001686127 -0.000509169 14 7 0.000095111 -0.000180401 -0.000112404 ------------------------------------------------------------------- Cartesian Forces: Max 0.025333331 RMS 0.006639422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014893778 RMS 0.002915557 Search for a saddle point. Step number 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00617 0.00500 0.01880 0.01938 0.02413 Eigenvalues --- 0.02875 0.03027 0.04377 0.06163 0.06413 Eigenvalues --- 0.06941 0.06983 0.07955 0.10057 0.10396 Eigenvalues --- 0.13431 0.15455 0.15970 0.15994 0.16078 Eigenvalues --- 0.19202 0.21862 0.22900 0.23191 0.28569 Eigenvalues --- 0.30028 0.30658 0.33815 0.33844 0.33973 Eigenvalues --- 0.34004 0.34125 0.34137 0.34342 1.17876 Eigenvalues --- 2.16669 Eigenvectors required to have negative eigenvalues: D4 D6 D2 D3 D5 1 -0.41680 -0.41231 -0.41012 -0.39269 -0.38820 D1 R5 D16 D17 D18 1 -0.38601 -0.10493 0.06268 0.05644 0.05542 RFO step: Lambda0=1.427700056D-04 Lambda=-8.68138931D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09431041 RMS(Int)= 0.00718564 Iteration 2 RMS(Cart)= 0.00772910 RMS(Int)= 0.00177278 Iteration 3 RMS(Cart)= 0.00004180 RMS(Int)= 0.00177217 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00177217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83666 0.00152 0.00000 -0.00589 -0.00589 2.83077 R2 2.07223 -0.00097 0.00000 -0.00313 -0.00313 2.06911 R3 2.07140 -0.00021 0.00000 -0.00203 -0.00203 2.06937 R4 2.07398 0.00122 0.00000 0.00656 0.00656 2.08054 R5 2.56200 -0.01489 0.00000 -0.05289 -0.05289 2.50911 R6 2.06550 -0.00159 0.00000 -0.00841 -0.00841 2.05709 R7 2.80077 -0.00367 0.00000 -0.01906 -0.01906 2.78171 R8 2.06023 -0.00168 0.00000 -0.00854 -0.00854 2.05169 R9 2.03241 -0.00007 0.00000 -0.00155 -0.00159 2.03082 R10 2.03359 -0.00039 0.00000 0.00034 0.00047 2.03406 R11 4.59762 0.00335 0.00000 0.07773 0.07773 4.67535 R12 4.45197 -0.00228 0.00000 -0.05529 -0.05530 4.39666 R13 4.59892 -0.00015 0.00000 -0.01452 -0.01450 4.58443 R14 4.66556 0.00047 0.00000 0.00327 0.00321 4.66877 R15 2.22175 -0.00019 0.00000 -0.00050 -0.00050 2.22124 A1 1.96205 -0.00270 0.00000 -0.01978 -0.01973 1.94232 A2 1.95645 0.00041 0.00000 -0.00089 -0.00101 1.95543 A3 1.89372 0.00455 0.00000 0.03492 0.03493 1.92865 A4 1.89097 0.00064 0.00000 0.00399 0.00391 1.89488 A5 1.87172 -0.00118 0.00000 -0.01144 -0.01127 1.86045 A6 1.88561 -0.00180 0.00000 -0.00704 -0.00719 1.87842 A7 2.18525 -0.00158 0.00000 0.00117 -0.00260 2.18265 A8 2.00375 0.00339 0.00000 0.02682 0.02307 2.02682 A9 2.05421 -0.00070 0.00000 0.01454 0.01070 2.06491 A10 2.13155 0.00538 0.00000 0.03924 0.03248 2.16403 A11 2.10082 -0.00436 0.00000 0.00028 -0.00675 2.09406 A12 1.99438 0.00085 0.00000 0.02760 0.02096 2.01533 A13 2.09606 0.00049 0.00000 0.00676 0.00668 2.10274 A14 2.12298 -0.00060 0.00000 -0.00433 -0.00440 2.11858 A15 1.78083 0.00214 0.00000 0.01720 0.01722 1.79805 A16 1.65513 -0.00174 0.00000 -0.01789 -0.01792 1.63721 A17 2.04384 0.00024 0.00000 0.00349 0.00322 2.04706 A18 1.55598 -0.00113 0.00000 -0.01913 -0.01914 1.53684 A19 1.55709 -0.00164 0.00000 -0.02623 -0.02621 1.53087 A20 2.84620 -0.00039 0.00000 0.00073 0.00075 2.84695 A21 0.76740 -0.00006 0.00000 0.00153 0.00148 0.76888 A22 2.67096 -0.00004 0.00000 0.00169 0.00175 2.67271 A23 2.65894 0.00003 0.00000 -0.00605 -0.00584 2.65310 A24 3.18927 0.00006 0.00000 0.00031 0.00042 3.18969 A25 3.12213 0.00027 0.00000 -0.00305 -0.00330 3.11884 D1 -2.73009 0.00312 0.00000 0.17670 0.17689 -2.55320 D2 0.71997 -0.00098 0.00000 0.01392 0.01354 0.73352 D3 -0.59488 0.00226 0.00000 0.16659 0.16685 -0.42803 D4 2.85519 -0.00184 0.00000 0.00382 0.00350 2.85869 D5 1.48602 0.00325 0.00000 0.18010 0.18051 1.66653 D6 -1.34711 -0.00085 0.00000 0.01733 0.01717 -1.32994 D7 3.11598 0.00111 0.00000 0.01503 0.01425 3.13022 D8 0.34936 -0.00501 0.00000 -0.20528 -0.20412 0.14524 D9 -0.34213 0.00596 0.00000 0.18390 0.18274 -0.15939 D10 -3.10874 -0.00017 0.00000 -0.03641 -0.03563 3.13881 D11 2.87667 -0.00134 0.00000 -0.00444 -0.00517 2.87150 D12 -0.48630 -0.00066 0.00000 0.02786 0.02717 -0.45912 D13 1.19963 -0.00143 0.00000 0.00601 0.00527 1.20490 D14 -1.96661 -0.00119 0.00000 0.00658 0.00582 -1.96079 D15 -0.61890 0.00332 0.00000 0.19787 0.19860 -0.42030 D16 2.30132 0.00400 0.00000 0.23017 0.23094 2.53226 D17 -2.29594 0.00323 0.00000 0.20832 0.20904 -2.08690 D18 0.82100 0.00347 0.00000 0.20889 0.20959 1.03060 D19 -0.57697 -0.00008 0.00000 -0.00342 -0.00304 -0.58001 D20 -3.03605 -0.00001 0.00000 0.00659 0.00654 -3.02951 D21 3.06055 0.00009 0.00000 0.00708 0.00701 3.06756 Item Value Threshold Converged? Maximum Force 0.014894 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.314628 0.001800 NO RMS Displacement 0.096582 0.001200 NO Predicted change in Energy=-5.826927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032464 -0.023984 -0.003402 2 6 0 0.174323 -0.152522 1.482295 3 6 0 1.264877 0.156361 2.173848 4 6 0 1.373937 0.033625 3.636677 5 1 0 2.335786 0.057028 4.115431 6 1 0 0.505769 0.091381 4.270345 7 1 0 2.093334 0.659260 1.684447 8 1 0 -0.638776 -0.658845 1.999478 9 1 0 -0.990827 0.247226 -0.283015 10 1 0 0.717025 0.723214 -0.418412 11 1 0 0.248968 -0.984516 -0.496000 12 35 0 1.349483 -2.414396 3.994029 13 6 0 1.504435 2.331786 3.975145 14 7 0 1.556740 3.483351 4.204931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497980 0.000000 3 C 2.508343 1.327765 0.000000 4 C 3.879826 2.472870 1.472015 0.000000 5 H 4.719814 3.413098 2.219563 1.074666 0.000000 6 H 4.301424 2.818256 2.230644 1.076377 1.836884 7 H 2.750063 2.093432 1.085708 2.172591 2.516178 8 H 2.205707 1.088564 2.078187 2.685321 3.719913 9 H 1.094925 2.152601 3.336559 4.582763 5.518048 10 H 1.095062 2.161973 2.709479 4.165431 4.860033 11 H 1.100976 2.147426 3.075997 4.402407 5.167681 12 Br 4.840255 3.578530 3.151033 2.474087 2.663732 13 C 4.852338 3.762350 2.834525 2.326613 2.425973 14 N 5.686377 4.747988 3.908880 3.500991 3.514913 6 7 8 9 10 6 H 0.000000 7 H 3.087025 0.000000 8 H 2.651350 3.049766 0.000000 9 H 4.795537 3.681403 2.480862 0.000000 10 H 4.735851 2.514027 3.097495 1.778104 0.000000 11 H 4.893010 3.295154 2.668625 1.760579 1.772411 12 Br 2.658405 3.915973 3.318639 5.554672 5.451076 13 C 2.470606 2.896798 4.176181 5.357578 4.744561 14 N 3.551659 3.823122 5.180936 6.091326 5.449658 11 12 13 14 11 H 0.000000 12 Br 4.839013 0.000000 13 C 5.706592 4.748747 0.000000 14 N 6.615955 5.905154 1.175432 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.366900 3.078311 0.023183 2 6 0 -0.869248 1.713832 -0.343537 3 6 0 -0.943663 0.640359 0.434330 4 6 0 -0.458889 -0.693706 0.044338 5 1 0 -0.315831 -1.459553 0.784554 6 1 0 -0.401652 -0.989356 -0.989056 7 1 0 -1.509953 0.679201 1.359839 8 1 0 -0.292034 1.645428 -1.263927 9 1 0 -1.749067 3.611007 -0.853769 10 1 0 -2.158441 3.037633 0.778809 11 1 0 -0.547908 3.690789 0.430945 12 35 0 1.997361 -0.401481 -0.006073 13 6 0 -2.593322 -1.616104 -0.036343 14 7 0 -3.648661 -2.128496 -0.109523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5860181 0.7842457 0.5364645 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 398.4888020611 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.366900 3.078311 0.023183 2 C 2 1.9255 1.100 -0.869248 1.713832 -0.343537 3 C 3 1.9255 1.100 -0.943663 0.640359 0.434330 4 C 4 1.9255 1.100 -0.458889 -0.693706 0.044338 5 H 5 1.4430 1.100 -0.315831 -1.459553 0.784554 6 H 6 1.4430 1.100 -0.401652 -0.989356 -0.989056 7 H 7 1.4430 1.100 -1.509953 0.679201 1.359839 8 H 8 1.4430 1.100 -0.292034 1.645428 -1.263927 9 H 9 1.4430 1.100 -1.749067 3.611007 -0.853769 10 H 10 1.4430 1.100 -2.158441 3.037633 0.778809 11 H 11 1.4430 1.100 -0.547908 3.690789 0.430945 12 Br 12 2.0945 1.100 1.997361 -0.401481 -0.006073 13 C 13 1.9255 1.100 -2.593322 -1.616104 -0.036343 14 N 14 1.8300 1.100 -3.648661 -2.128496 -0.109523 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.57D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999714 0.001093 -0.002123 -0.023816 Ang= 2.74 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= 6509187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1473 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1473 1175. Error on total polarization charges = 0.00987 SCF Done: E(RB3LYP) = -2821.25813219 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0064 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 0.000224779 0.000339104 -0.001535634 2 6 -0.008437276 -0.010547126 -0.008118855 3 6 0.005642818 0.011949850 0.012063831 4 6 0.001769857 0.010747788 -0.001769817 5 1 0.000130258 -0.000454677 0.000166158 6 1 -0.000322775 -0.003144067 -0.000447067 7 1 0.003732527 -0.003738264 -0.001566737 8 1 -0.001856619 0.001030828 0.001137654 9 1 -0.000525664 0.000963706 -0.000363955 10 1 0.000598200 -0.000252009 -0.000069249 11 1 -0.000989576 0.000636320 0.000097589 12 35 0.000467165 -0.003573761 0.000452940 13 6 -0.000510492 -0.003253835 0.000435745 14 7 0.000076798 -0.000703857 -0.000482603 ------------------------------------------------------------------- Cartesian Forces: Max 0.012063831 RMS 0.004274941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015445027 RMS 0.002309659 Search for a saddle point. Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01006 0.00386 0.01651 0.01911 0.02360 Eigenvalues --- 0.02801 0.03019 0.04454 0.06156 0.06403 Eigenvalues --- 0.06943 0.06983 0.07955 0.09042 0.09512 Eigenvalues --- 0.13427 0.15462 0.15966 0.16000 0.16072 Eigenvalues --- 0.19198 0.21769 0.22749 0.23195 0.28688 Eigenvalues --- 0.30520 0.30658 0.33812 0.33827 0.33977 Eigenvalues --- 0.34007 0.34115 0.34140 0.34351 1.17876 Eigenvalues --- 2.16401 Eigenvectors required to have negative eigenvalues: D3 D5 D1 D4 D6 1 -0.41756 -0.41539 -0.41497 -0.37794 -0.37577 D2 R5 D16 D17 D18 1 -0.37535 -0.13253 -0.09539 -0.07287 -0.06976 RFO step: Lambda0=2.179590111D-03 Lambda=-4.68769403D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08147147 RMS(Int)= 0.01441719 Iteration 2 RMS(Cart)= 0.01281808 RMS(Int)= 0.00065043 Iteration 3 RMS(Cart)= 0.00018387 RMS(Int)= 0.00063006 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00063006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83077 0.00207 0.00000 0.00876 0.00876 2.83953 R2 2.06911 0.00082 0.00000 0.00005 0.00005 2.06916 R3 2.06937 0.00023 0.00000 0.00146 0.00146 2.07083 R4 2.08054 -0.00079 0.00000 -0.00237 -0.00237 2.07817 R5 2.50911 0.01545 0.00000 -0.00415 -0.00415 2.50496 R6 2.05709 0.00145 0.00000 0.00313 0.00313 2.06022 R7 2.78171 -0.00148 0.00000 -0.02140 -0.02140 2.76031 R8 2.05169 0.00182 0.00000 0.00516 0.00516 2.05685 R9 2.03082 0.00033 0.00000 -0.00079 -0.00078 2.03004 R10 2.03406 -0.00010 0.00000 0.00096 0.00125 2.03531 R11 4.67535 0.00360 0.00000 0.09113 0.09113 4.76647 R12 4.39666 -0.00292 0.00000 -0.10101 -0.10092 4.29574 R13 4.58443 -0.00078 0.00000 -0.03173 -0.03178 4.55265 R14 4.66877 -0.00029 0.00000 -0.00302 -0.00318 4.66558 R15 2.22124 -0.00078 0.00000 -0.00110 -0.00110 2.22015 A1 1.94232 0.00023 0.00000 -0.01000 -0.00999 1.93233 A2 1.95543 -0.00032 0.00000 0.00247 0.00244 1.95787 A3 1.92865 0.00055 0.00000 0.01595 0.01594 1.94460 A4 1.89488 -0.00012 0.00000 -0.00289 -0.00291 1.89197 A5 1.86045 -0.00029 0.00000 0.00008 0.00011 1.86056 A6 1.87842 -0.00006 0.00000 -0.00585 -0.00590 1.87253 A7 2.18265 -0.00043 0.00000 -0.00001 -0.00136 2.18129 A8 2.02682 0.00037 0.00000 0.01617 0.01484 2.04166 A9 2.06491 0.00028 0.00000 -0.00423 -0.00559 2.05932 A10 2.16403 0.00088 0.00000 -0.00091 -0.00295 2.16108 A11 2.09406 -0.00039 0.00000 0.00843 0.00638 2.10044 A12 2.01533 -0.00021 0.00000 0.00797 0.00592 2.02125 A13 2.10274 0.00038 0.00000 0.00477 0.00367 2.10640 A14 2.11858 -0.00016 0.00000 0.00045 -0.00067 2.11792 A15 1.79805 -0.00087 0.00000 -0.01065 -0.01063 1.78742 A16 1.63721 0.00063 0.00000 0.00398 0.00383 1.64104 A17 2.04706 0.00029 0.00000 0.00952 0.00809 2.05515 A18 1.53684 -0.00103 0.00000 -0.03381 -0.03375 1.50309 A19 1.53087 -0.00083 0.00000 -0.03484 -0.03487 1.49601 A20 2.84695 0.00021 0.00000 0.00603 0.00604 2.85299 A21 0.76888 0.00021 0.00000 0.00528 0.00500 0.77388 A22 2.67271 -0.00019 0.00000 -0.00489 -0.00476 2.66796 A23 2.65310 0.00001 0.00000 -0.00928 -0.00892 2.64418 A24 3.18969 -0.00010 0.00000 0.00441 0.00435 3.19404 A25 3.11884 0.00000 0.00000 -0.00640 -0.00655 3.11229 D1 -2.55320 0.00176 0.00000 -0.16264 -0.16244 -2.71565 D2 0.73352 -0.00011 0.00000 -0.26021 -0.26045 0.47307 D3 -0.42803 0.00155 0.00000 -0.17180 -0.17159 -0.59962 D4 2.85869 -0.00033 0.00000 -0.26936 -0.26959 2.58910 D5 1.66653 0.00163 0.00000 -0.16666 -0.16641 1.50012 D6 -1.32994 -0.00025 0.00000 -0.26423 -0.26441 -1.59435 D7 3.13022 0.00059 0.00000 0.03495 0.03529 -3.11768 D8 0.14524 -0.00167 0.00000 -0.08931 -0.08904 0.05620 D9 -0.15939 0.00252 0.00000 0.13601 0.13575 -0.02364 D10 3.13881 0.00025 0.00000 0.01175 0.01142 -3.13295 D11 2.87150 -0.00168 0.00000 0.03312 0.03300 2.90450 D12 -0.45912 0.00157 0.00000 0.12736 0.12747 -0.33166 D13 1.20490 -0.00002 0.00000 0.07870 0.07873 1.28363 D14 -1.96079 -0.00026 0.00000 0.07108 0.07107 -1.88972 D15 -0.42030 0.00047 0.00000 0.15238 0.15226 -0.26804 D16 2.53226 0.00372 0.00000 0.24663 0.24673 2.77898 D17 -2.08690 0.00213 0.00000 0.19796 0.19799 -1.88891 D18 1.03060 0.00189 0.00000 0.19034 0.19032 1.22092 D19 -0.58001 0.00001 0.00000 -0.00190 -0.00119 -0.58120 D20 -3.02951 -0.00026 0.00000 0.01380 0.01389 -3.01562 D21 3.06756 0.00016 0.00000 -0.00318 -0.00328 3.06428 Item Value Threshold Converged? Maximum Force 0.015445 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.434555 0.001800 NO RMS Displacement 0.089072 0.001200 NO Predicted change in Energy=-1.898736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037395 -0.021894 0.002355 2 6 0 0.166076 -0.096611 1.497583 3 6 0 1.273725 0.160716 2.178781 4 6 0 1.378366 0.052254 3.631676 5 1 0 2.338118 0.058582 4.114227 6 1 0 0.502142 0.050526 4.257971 7 1 0 2.169406 0.502469 1.663365 8 1 0 -0.710933 -0.428889 2.053485 9 1 0 -1.003991 0.150654 -0.288608 10 1 0 0.653248 0.776676 -0.426443 11 1 0 0.345018 -0.963772 -0.474737 12 35 0 1.406534 -2.444558 3.988297 13 6 0 1.471435 2.300677 3.953236 14 7 0 1.500998 3.452141 4.184610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502614 0.000000 3 C 2.509718 1.325569 0.000000 4 C 3.869841 2.458894 1.460691 0.000000 5 H 4.712461 3.404214 2.211179 1.074253 0.000000 6 H 4.281529 2.784659 2.220476 1.077040 1.841612 7 H 2.753067 2.097549 1.088436 2.168568 2.496442 8 H 2.220985 1.090221 2.074174 2.662208 3.712276 9 H 1.094951 2.149575 3.357990 4.588456 5.528392 10 H 1.095836 2.168374 2.748016 4.185560 4.896134 11 H 1.099720 2.161952 3.027892 4.354623 5.106491 12 Br 4.861232 3.640775 3.174814 2.522309 2.673840 13 C 4.802110 3.671673 2.786972 2.273207 2.409159 14 N 5.630480 4.647125 3.861150 3.446739 3.495993 6 7 8 9 10 6 H 0.000000 7 H 3.117050 0.000000 8 H 2.561473 3.052208 0.000000 9 H 4.790598 3.742248 2.430463 0.000000 10 H 4.742769 2.596386 3.076430 1.776892 0.000000 11 H 4.842728 3.170132 2.791602 1.759663 1.768191 12 Br 2.667601 3.830437 3.505722 5.553167 5.516676 13 C 2.468921 2.994031 3.977727 5.361303 4.708885 14 N 3.545995 3.937513 4.949416 6.097906 5.398019 11 12 13 14 11 H 0.000000 12 Br 4.820603 0.000000 13 C 5.615371 4.745808 0.000000 14 N 6.522737 5.900722 1.174852 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.459475 3.032971 0.031682 2 6 0 -0.983388 1.662857 -0.360715 3 6 0 -0.965904 0.606317 0.439628 4 6 0 -0.470385 -0.708325 0.039884 5 1 0 -0.275333 -1.467380 0.774601 6 1 0 -0.370993 -0.977780 -0.998158 7 1 0 -1.361497 0.676134 1.451223 8 1 0 -0.584791 1.547687 -1.368900 9 1 0 -1.782276 3.597794 -0.849052 10 1 0 -2.293002 2.993570 0.741991 11 1 0 -0.655987 3.617644 0.502797 12 35 0 2.026570 -0.354868 -0.008326 13 6 0 -2.540319 -1.645557 -0.026733 14 7 0 -3.584179 -2.179551 -0.100795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6098279 0.7757393 0.5359416 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 397.4934009265 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.459475 3.032971 0.031682 2 C 2 1.9255 1.100 -0.983388 1.662857 -0.360715 3 C 3 1.9255 1.100 -0.965904 0.606317 0.439628 4 C 4 1.9255 1.100 -0.470385 -0.708325 0.039884 5 H 5 1.4430 1.100 -0.275333 -1.467380 0.774601 6 H 6 1.4430 1.100 -0.370993 -0.977780 -0.998158 7 H 7 1.4430 1.100 -1.361497 0.676134 1.451223 8 H 8 1.4430 1.100 -0.584791 1.547687 -1.368900 9 H 9 1.4430 1.100 -1.782276 3.597794 -0.849052 10 H 10 1.4430 1.100 -2.293002 2.993570 0.741991 11 H 11 1.4430 1.100 -0.655987 3.617644 0.502797 12 Br 12 2.0945 1.100 2.026570 -0.354868 -0.008326 13 C 13 1.9255 1.100 -2.540319 -1.645557 -0.026733 14 N 14 1.8300 1.100 -3.584179 -2.179551 -0.100795 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999917 0.000491 -0.001803 -0.012771 Ang= 1.48 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= 6732012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 932 249. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-14 for 1019 937. Error on total polarization charges = 0.00993 SCF Done: E(RB3LYP) = -2821.26005698 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0064 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 -0.002151648 0.000443627 -0.000686916 2 6 -0.013387263 -0.003918730 -0.008718914 3 6 0.013217087 0.002977788 0.006862598 4 6 0.000584407 0.020745034 0.002195955 5 1 0.000029907 -0.001575072 0.000482224 6 1 0.000137430 -0.002445793 -0.000513757 7 1 0.001001362 -0.002255975 -0.000507690 8 1 -0.000320944 -0.001209105 -0.000937001 9 1 0.000204956 0.001070329 -0.000830545 10 1 0.000742614 -0.000504707 0.000444165 11 1 -0.000468749 -0.000219558 0.000738758 12 35 0.000804271 -0.006178717 0.000781382 13 6 -0.000462399 -0.005697935 0.001651482 14 7 0.000068969 -0.001231190 -0.000961740 ------------------------------------------------------------------- Cartesian Forces: Max 0.020745034 RMS 0.004978096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018835857 RMS 0.002826554 Search for a saddle point. Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00511 0.00030 0.01521 0.01908 0.02322 Eigenvalues --- 0.02778 0.03027 0.04458 0.06173 0.06408 Eigenvalues --- 0.06944 0.06984 0.07942 0.08335 0.08950 Eigenvalues --- 0.13424 0.15462 0.15967 0.16002 0.16074 Eigenvalues --- 0.19164 0.21743 0.22707 0.23193 0.28662 Eigenvalues --- 0.30425 0.30660 0.33769 0.33812 0.33977 Eigenvalues --- 0.34006 0.34085 0.34140 0.34349 1.17876 Eigenvalues --- 2.16424 Eigenvectors required to have negative eigenvalues: D1 D5 D3 D16 D2 1 -0.36356 -0.36340 -0.36176 -0.30291 -0.26358 D6 D4 D17 D18 D15 1 -0.26342 -0.26177 -0.25885 -0.25152 -0.21779 RFO step: Lambda0=4.395700348D-03 Lambda=-5.36834991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08375826 RMS(Int)= 0.06004113 Iteration 2 RMS(Cart)= 0.07794932 RMS(Int)= 0.00616543 Iteration 3 RMS(Cart)= 0.00634616 RMS(Int)= 0.00062677 Iteration 4 RMS(Cart)= 0.00003076 RMS(Int)= 0.00062627 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83953 0.00052 0.00000 0.00891 0.00891 2.84844 R2 2.06916 0.00020 0.00000 -0.00418 -0.00418 2.06497 R3 2.07083 -0.00012 0.00000 0.00072 0.00072 2.07155 R4 2.07817 -0.00027 0.00000 -0.00174 -0.00174 2.07643 R5 2.50496 0.01884 0.00000 -0.00024 -0.00024 2.50472 R6 2.06022 0.00015 0.00000 -0.00184 -0.00184 2.05838 R7 2.76031 0.00343 0.00000 0.01088 0.01088 2.77119 R8 2.05685 0.00036 0.00000 -0.00053 -0.00053 2.05631 R9 2.03004 0.00063 0.00000 0.00061 0.00070 2.03075 R10 2.03531 0.00006 0.00000 0.00043 0.00072 2.03604 R11 4.76647 0.00624 0.00000 0.15717 0.15717 4.92365 R12 4.29574 -0.00395 0.00000 -0.15359 -0.15346 4.14227 R13 4.55265 -0.00157 0.00000 -0.06003 -0.06017 4.49248 R14 4.66558 -0.00145 0.00000 -0.04838 -0.04853 4.61705 R15 2.22015 -0.00140 0.00000 -0.00202 -0.00202 2.21813 A1 1.93233 0.00165 0.00000 0.00715 0.00714 1.93947 A2 1.95787 -0.00094 0.00000 -0.00220 -0.00222 1.95566 A3 1.94460 -0.00102 0.00000 -0.00367 -0.00370 1.94090 A4 1.89197 -0.00025 0.00000 -0.00415 -0.00415 1.88783 A5 1.86056 0.00008 0.00000 0.01048 0.01046 1.87103 A6 1.87253 0.00051 0.00000 -0.00742 -0.00746 1.86507 A7 2.18129 0.00000 0.00000 -0.00013 -0.00015 2.18114 A8 2.04166 -0.00111 0.00000 0.00520 0.00520 2.04686 A9 2.05932 0.00112 0.00000 -0.00488 -0.00487 2.05444 A10 2.16108 0.00119 0.00000 -0.00285 -0.00285 2.15823 A11 2.10044 -0.00070 0.00000 -0.01669 -0.01673 2.08371 A12 2.02125 -0.00048 0.00000 0.01917 0.01913 2.04038 A13 2.10640 0.00077 0.00000 0.00641 0.00370 2.11011 A14 2.11792 -0.00043 0.00000 -0.00168 -0.00434 2.11358 A15 1.78742 -0.00189 0.00000 -0.03339 -0.03344 1.75398 A16 1.64104 0.00222 0.00000 0.03063 0.03037 1.67141 A17 2.05515 0.00005 0.00000 0.00628 0.00348 2.05863 A18 1.50309 -0.00181 0.00000 -0.05237 -0.05225 1.45084 A19 1.49601 -0.00054 0.00000 -0.03191 -0.03191 1.46410 A20 2.85299 -0.00041 0.00000 0.00106 0.00095 2.85394 A21 0.77388 0.00042 0.00000 0.01127 0.01082 0.78470 A22 2.66796 -0.00027 0.00000 -0.01102 -0.01099 2.65697 A23 2.64418 -0.00005 0.00000 -0.00953 -0.00908 2.63510 A24 3.19404 -0.00023 0.00000 0.00237 0.00199 3.19602 A25 3.11229 -0.00003 0.00000 -0.00546 -0.00618 3.10611 D1 -2.71565 0.00108 0.00000 -0.38016 -0.38014 -3.09579 D2 0.47307 0.00072 0.00000 -0.38500 -0.38500 0.08807 D3 -0.59962 0.00128 0.00000 -0.38195 -0.38195 -0.98157 D4 2.58910 0.00092 0.00000 -0.38679 -0.38681 2.20230 D5 1.50012 0.00056 0.00000 -0.39557 -0.39556 1.10455 D6 -1.59435 0.00020 0.00000 -0.40041 -0.40041 -1.99477 D7 -3.11768 -0.00025 0.00000 -0.02264 -0.02254 -3.14022 D8 0.05620 -0.00064 0.00000 -0.00867 -0.00875 0.04745 D9 -0.02364 0.00006 0.00000 -0.01751 -0.01742 -0.04107 D10 -3.13295 -0.00033 0.00000 -0.00354 -0.00363 -3.13658 D11 2.90450 -0.00209 0.00000 -0.05850 -0.05855 2.84595 D12 -0.33166 0.00294 0.00000 0.08169 0.08171 -0.24995 D13 1.28363 0.00101 0.00000 0.02240 0.02248 1.30612 D14 -1.88972 0.00031 0.00000 0.00698 0.00712 -1.88261 D15 -0.26804 -0.00173 0.00000 -0.07248 -0.07263 -0.34067 D16 2.77898 0.00330 0.00000 0.06771 0.06764 2.84662 D17 -1.88891 0.00137 0.00000 0.00841 0.00841 -1.88050 D18 1.22092 0.00067 0.00000 -0.00700 -0.00696 1.21396 D19 -0.58120 -0.00005 0.00000 -0.00270 -0.00232 -0.58352 D20 -3.01562 -0.00049 0.00000 0.00671 0.00663 -3.00899 D21 3.06428 0.00036 0.00000 -0.00574 -0.00611 3.05817 Item Value Threshold Converged? Maximum Force 0.018836 0.000450 NO RMS Force 0.002827 0.000300 NO Maximum Displacement 0.662652 0.001800 NO RMS Displacement 0.157659 0.001200 NO Predicted change in Energy=-8.842094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031404 -0.019163 -0.000422 2 6 0 0.156066 -0.069823 1.500889 3 6 0 1.271631 0.160021 2.178738 4 6 0 1.360699 0.101220 3.641298 5 1 0 2.312921 0.025502 4.133598 6 1 0 0.473734 0.090431 4.252869 7 1 0 2.172572 0.450016 1.641815 8 1 0 -0.730690 -0.353770 2.066129 9 1 0 -0.998916 -0.200006 -0.316348 10 1 0 0.348877 0.947953 -0.407352 11 1 0 0.656941 -0.786407 -0.477293 12 35 0 1.313650 -2.476688 4.016413 13 6 0 1.541106 2.265527 3.938082 14 7 0 1.617541 3.414157 4.167382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507329 0.000000 3 C 2.513763 1.325440 0.000000 4 C 3.878613 2.462062 1.466449 0.000000 5 H 4.722016 3.404742 2.218977 1.074625 0.000000 6 H 4.277634 2.774885 2.223399 1.077424 1.844193 7 H 2.738918 2.087197 1.088154 2.186031 2.531579 8 H 2.227865 1.089247 2.070253 2.657457 3.698897 9 H 1.092736 2.157147 3.392706 4.617519 5.551679 10 H 1.096218 2.171274 2.856602 4.258205 5.032754 11 H 1.098802 2.162769 2.885839 4.271527 4.966062 12 Br 4.880424 3.668904 3.214194 2.605482 2.696892 13 C 4.796959 3.648576 2.757003 2.191997 2.377317 14 N 5.627975 4.624307 3.829330 3.364266 3.459433 6 7 8 9 10 6 H 0.000000 7 H 3.135755 0.000000 8 H 2.535702 3.042210 0.000000 9 H 4.809449 3.783552 2.402454 0.000000 10 H 4.740105 2.787990 2.996341 1.772749 0.000000 11 H 4.814233 2.883833 2.929452 1.763982 1.762895 12 Br 2.711359 3.865496 3.534079 5.413322 5.677028 13 C 2.443239 2.994607 3.940302 5.534505 4.694700 14 N 3.516072 3.933533 4.911896 6.325493 5.349754 11 12 13 14 11 H 0.000000 12 Br 4.845792 0.000000 13 C 5.439814 4.748312 0.000000 14 N 6.335653 5.900610 1.173786 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.481950 3.030725 0.030092 2 6 0 -1.012588 1.653462 -0.363466 3 6 0 -0.995702 0.598541 0.438811 4 6 0 -0.530839 -0.729463 0.025553 5 1 0 -0.279267 -1.477703 0.754707 6 1 0 -0.391203 -0.971286 -1.015056 7 1 0 -1.382096 0.691806 1.451767 8 1 0 -0.623534 1.528232 -1.373126 9 1 0 -1.441971 3.717861 -0.818623 10 1 0 -2.508609 3.021490 0.414256 11 1 0 -0.849198 3.455090 0.821865 12 35 0 2.045462 -0.341900 -0.006093 13 6 0 -2.518322 -1.652622 -0.024823 14 7 0 -3.554126 -2.200407 -0.094219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6076711 0.7699225 0.5329121 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.6450670177 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.481950 3.030725 0.030092 2 C 2 1.9255 1.100 -1.012588 1.653462 -0.363466 3 C 3 1.9255 1.100 -0.995702 0.598541 0.438811 4 C 4 1.9255 1.100 -0.530839 -0.729463 0.025553 5 H 5 1.4430 1.100 -0.279267 -1.477703 0.754707 6 H 6 1.4430 1.100 -0.391203 -0.971286 -1.015056 7 H 7 1.4430 1.100 -1.382096 0.691806 1.451767 8 H 8 1.4430 1.100 -0.623534 1.528232 -1.373126 9 H 9 1.4430 1.100 -1.441971 3.717861 -0.818623 10 H 10 1.4430 1.100 -2.508609 3.021490 0.414256 11 H 11 1.4430 1.100 -0.849198 3.455090 0.821865 12 Br 12 2.0945 1.100 2.045462 -0.341900 -0.006093 13 C 13 1.9255 1.100 -2.518322 -1.652622 -0.024823 14 N 14 1.8300 1.100 -3.554126 -2.200407 -0.094219 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000825 0.001740 -0.003298 Ang= -0.44 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= 6642432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1105 719. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-13 for 1047 925. Error on total polarization charges = 0.01002 SCF Done: E(RB3LYP) = -2821.26225541 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0064 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 0.000245276 -0.001663284 -0.000082811 2 6 -0.014648254 -0.003387976 -0.007663128 3 6 0.011830855 0.001758790 0.007333446 4 6 0.003755377 0.033034854 -0.001910502 5 1 -0.000203859 -0.003162149 0.000295430 6 1 0.000070544 -0.003572114 -0.000464444 7 1 0.002565547 -0.002166655 0.001626232 8 1 -0.001221903 -0.000390893 -0.000822322 9 1 -0.000563152 0.000820009 -0.000504271 10 1 0.000034332 0.000577403 0.000175926 11 1 -0.000330955 0.000363549 0.000258565 12 35 0.000314702 -0.008335013 0.001729507 13 6 -0.001939763 -0.011400024 0.001452434 14 7 0.000091253 -0.002476498 -0.001424064 ------------------------------------------------------------------- Cartesian Forces: Max 0.033034854 RMS 0.006639237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018940945 RMS 0.003248740 Search for a saddle point. Step number 7 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00571 -0.00093 0.01509 0.01905 0.02321 Eigenvalues --- 0.02781 0.03021 0.04370 0.06108 0.06413 Eigenvalues --- 0.06943 0.06985 0.07907 0.08417 0.08930 Eigenvalues --- 0.13405 0.15453 0.15897 0.16003 0.16076 Eigenvalues --- 0.19089 0.21742 0.22703 0.23191 0.28621 Eigenvalues --- 0.30188 0.30661 0.33669 0.33795 0.33977 Eigenvalues --- 0.34006 0.34030 0.34139 0.34349 1.17872 Eigenvalues --- 2.16575 Eigenvectors required to have negative eigenvalues: D16 D6 R12 D4 D2 1 -0.34739 0.32770 0.32174 0.32144 0.30836 R11 D12 D5 D3 D17 1 -0.26485 -0.24357 0.23084 0.22458 -0.21942 RFO step: Lambda0=7.987641574D-03 Lambda=-7.62664554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08668088 RMS(Int)= 0.07867940 Iteration 2 RMS(Cart)= 0.08288412 RMS(Int)= 0.01713029 Iteration 3 RMS(Cart)= 0.02215270 RMS(Int)= 0.00055420 Iteration 4 RMS(Cart)= 0.00053535 RMS(Int)= 0.00023197 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00023197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84844 0.00021 0.00000 -0.00696 -0.00696 2.84148 R2 2.06497 0.00054 0.00000 0.00536 0.00536 2.07034 R3 2.07155 0.00046 0.00000 -0.00161 -0.00161 2.06995 R4 2.07643 -0.00056 0.00000 0.00129 0.00129 2.07772 R5 2.50472 0.01894 0.00000 0.07595 0.07595 2.58067 R6 2.05838 0.00067 0.00000 0.00248 0.00248 2.06086 R7 2.77119 -0.00035 0.00000 -0.00084 -0.00084 2.77035 R8 2.05631 0.00075 0.00000 0.00185 0.00185 2.05816 R9 2.03075 0.00075 0.00000 0.00052 0.00049 2.03124 R10 2.03604 0.00077 0.00000 -0.00116 -0.00110 2.03494 R11 4.92365 0.00850 0.00000 -0.07082 -0.07082 4.85283 R12 4.14227 -0.00914 0.00000 0.08735 0.08737 4.22964 R13 4.49248 -0.00213 0.00000 0.03049 0.03047 4.52294 R14 4.61705 -0.00289 0.00000 0.04669 0.04669 4.66374 R15 2.21813 -0.00270 0.00000 0.00088 0.00088 2.21901 A1 1.93947 0.00068 0.00000 0.00408 0.00409 1.94356 A2 1.95566 -0.00083 0.00000 -0.00625 -0.00625 1.94941 A3 1.94090 0.00018 0.00000 -0.00013 -0.00013 1.94077 A4 1.88783 -0.00039 0.00000 0.00465 0.00465 1.89248 A5 1.87103 0.00011 0.00000 -0.00977 -0.00977 1.86126 A6 1.86507 0.00026 0.00000 0.00747 0.00747 1.87254 A7 2.18114 -0.00059 0.00000 -0.00267 -0.00273 2.17842 A8 2.04686 -0.00109 0.00000 -0.01335 -0.01338 2.03349 A9 2.05444 0.00170 0.00000 0.01656 0.01654 2.07098 A10 2.15823 0.00116 0.00000 0.01014 0.00996 2.16819 A11 2.08371 0.00199 0.00000 0.00487 0.00464 2.08836 A12 2.04038 -0.00313 0.00000 -0.01353 -0.01376 2.02662 A13 2.11011 0.00038 0.00000 0.00165 0.00091 2.11101 A14 2.11358 -0.00099 0.00000 0.00236 0.00169 2.11527 A15 1.75398 -0.00054 0.00000 0.01859 0.01858 1.77257 A16 1.67141 0.00074 0.00000 -0.01754 -0.01754 1.65387 A17 2.05863 0.00032 0.00000 -0.00132 -0.00199 2.05665 A18 1.45084 -0.00320 0.00000 0.02449 0.02444 1.47528 A19 1.46410 -0.00259 0.00000 0.01600 0.01598 1.48008 A20 2.85394 -0.00019 0.00000 -0.00104 -0.00101 2.85292 A21 0.78470 0.00085 0.00000 -0.00759 -0.00769 0.77701 A22 2.65697 -0.00042 0.00000 0.01096 0.01077 2.66773 A23 2.63510 -0.00024 0.00000 0.00577 0.00595 2.64105 A24 3.19602 -0.00030 0.00000 -0.00356 -0.00373 3.19229 A25 3.10611 0.00012 0.00000 0.00308 0.00201 3.10812 D1 -3.09579 0.00088 0.00000 0.45026 0.45022 -2.64557 D2 0.08807 0.00044 0.00000 0.43449 0.43454 0.52261 D3 -0.98157 0.00028 0.00000 0.45476 0.45471 -0.52686 D4 2.20230 -0.00016 0.00000 0.43898 0.43903 2.64133 D5 1.10455 0.00018 0.00000 0.45995 0.45990 1.56446 D6 -1.99477 -0.00026 0.00000 0.44418 0.44423 -1.55054 D7 -3.14022 -0.00031 0.00000 0.01173 0.01179 -3.12843 D8 0.04745 -0.00068 0.00000 -0.02763 -0.02783 0.01963 D9 -0.04107 0.00007 0.00000 0.02691 0.02711 -0.01396 D10 -3.13658 -0.00029 0.00000 -0.01246 -0.01251 3.13410 D11 2.84595 -0.00343 0.00000 0.03440 0.03444 2.88039 D12 -0.24995 0.00415 0.00000 -0.03622 -0.03618 -0.28612 D13 1.30612 0.00060 0.00000 -0.00574 -0.00568 1.30043 D14 -1.88261 0.00063 0.00000 -0.00575 -0.00563 -1.88824 D15 -0.34067 -0.00296 0.00000 0.07329 0.07321 -0.26746 D16 2.84662 0.00463 0.00000 0.00268 0.00259 2.84921 D17 -1.88050 0.00107 0.00000 0.03316 0.03308 -1.84742 D18 1.21396 0.00111 0.00000 0.03314 0.03313 1.24710 D19 -0.58352 -0.00009 0.00000 0.00231 0.00227 -0.58125 D20 -3.00899 -0.00075 0.00000 -0.00462 -0.00499 -3.01397 D21 3.05817 0.00044 0.00000 0.01422 0.01383 3.07200 Item Value Threshold Converged? Maximum Force 0.018941 0.000450 NO RMS Force 0.003249 0.000300 NO Maximum Displacement 0.770583 0.001800 NO RMS Displacement 0.184789 0.001200 NO Predicted change in Energy= 4.559325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025972 -0.026678 -0.013738 2 6 0 0.144687 -0.100733 1.483385 3 6 0 1.280485 0.174272 2.189983 4 6 0 1.386294 0.082609 3.649288 5 1 0 2.345322 0.075211 4.134664 6 1 0 0.507821 0.043495 4.270854 7 1 0 2.179844 0.489878 1.662955 8 1 0 -0.744433 -0.422281 2.026882 9 1 0 -0.998986 0.207768 -0.321602 10 1 0 0.696071 0.729901 -0.436096 11 1 0 0.282961 -0.988192 -0.480972 12 35 0 1.463183 -2.460034 4.001007 13 6 0 1.469185 2.296350 3.968901 14 7 0 1.489132 3.447404 4.200287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503647 0.000000 3 C 2.543732 1.365630 0.000000 4 C 3.908987 2.503265 1.466004 0.000000 5 H 4.753842 3.450077 2.219342 1.074886 0.000000 6 H 4.312172 2.814720 2.223541 1.076841 1.842814 7 H 2.778002 2.126718 1.089134 2.177409 2.511709 8 H 2.216790 1.090558 2.117255 2.725272 3.773172 9 H 1.095575 2.158968 3.391927 4.633918 5.573175 10 H 1.095368 2.162958 2.747099 4.193538 4.903111 11 H 1.099482 2.159954 3.079022 4.407154 5.166068 12 Br 4.909682 3.693663 3.201992 2.568005 2.687657 13 C 4.831225 3.698390 2.775495 2.238229 2.393439 14 N 5.654034 4.666730 3.846850 3.411161 3.479807 6 7 8 9 10 6 H 0.000000 7 H 3.129865 0.000000 8 H 2.611608 3.084781 0.000000 9 H 4.836125 3.758060 2.444819 0.000000 10 H 4.760459 2.581707 3.077148 1.777343 0.000000 11 H 4.867729 3.221689 2.768597 1.760429 1.767630 12 Br 2.693174 3.831719 3.594881 5.644856 5.518336 13 C 2.467945 3.014260 4.007804 5.372379 4.738720 14 N 3.543240 3.957537 4.968598 6.093723 5.432295 11 12 13 14 11 H 0.000000 12 Br 4.862857 0.000000 13 C 5.656564 4.756495 0.000000 14 N 6.560759 5.910855 1.174251 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.516088 3.042020 0.040957 2 6 0 -1.025117 1.682578 -0.373555 3 6 0 -0.987465 0.585931 0.439398 4 6 0 -0.491192 -0.730188 0.026222 5 1 0 -0.260407 -1.487280 0.753498 6 1 0 -0.367541 -0.978177 -1.014354 7 1 0 -1.347999 0.662278 1.464287 8 1 0 -0.653424 1.589735 -1.394604 9 1 0 -1.922022 3.596840 -0.812083 10 1 0 -2.291976 2.974770 0.811221 11 1 0 -0.698788 3.651362 0.452763 12 35 0 2.046203 -0.336259 -0.006898 13 6 0 -2.515234 -1.684304 -0.024632 14 7 0 -3.552051 -2.230957 -0.095665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5811634 0.7685233 0.5295349 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.5069738927 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.516088 3.042020 0.040957 2 C 2 1.9255 1.100 -1.025117 1.682578 -0.373555 3 C 3 1.9255 1.100 -0.987465 0.585931 0.439398 4 C 4 1.9255 1.100 -0.491192 -0.730188 0.026222 5 H 5 1.4430 1.100 -0.260407 -1.487280 0.753498 6 H 6 1.4430 1.100 -0.367541 -0.978177 -1.014354 7 H 7 1.4430 1.100 -1.347999 0.662278 1.464287 8 H 8 1.4430 1.100 -0.653424 1.589735 -1.394604 9 H 9 1.4430 1.100 -1.922022 3.596840 -0.812083 10 H 10 1.4430 1.100 -2.291976 2.974770 0.811221 11 H 11 1.4430 1.100 -0.698788 3.651362 0.452763 12 Br 12 2.0945 1.100 2.046203 -0.336259 -0.006898 13 C 13 1.9255 1.100 -2.515234 -1.684304 -0.024632 14 N 14 1.8300 1.100 -3.552051 -2.230957 -0.095665 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000026 -0.002331 -0.003319 Ang= -0.46 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= 6705075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 713. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1480 1372. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-13 for 972 932. Error on total polarization charges = 0.00998 SCF Done: E(RB3LYP) = -2821.26163402 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0065 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 0.000994830 0.000566366 0.000886939 2 6 0.018933207 0.006078105 0.012199228 3 6 -0.020265585 -0.008278399 -0.011674245 4 6 -0.000577506 0.026154704 -0.003866545 5 1 -0.000230834 -0.002433526 -0.000353783 6 1 -0.000045044 -0.002652315 -0.000179923 7 1 -0.000264948 -0.001353378 0.000032204 8 1 0.001423843 -0.000854633 0.000726935 9 1 0.000307567 0.000789136 0.000441392 10 1 0.000643435 -0.000492120 -0.000253093 11 1 -0.000666428 -0.000478635 0.000296930 12 35 0.000741188 -0.007058554 0.001202389 13 6 -0.001203002 -0.008537401 0.001707239 14 7 0.000209277 -0.001449350 -0.001165666 ------------------------------------------------------------------- Cartesian Forces: Max 0.026154704 RMS 0.006925655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026505833 RMS 0.003804356 Search for a saddle point. Step number 8 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02692 -0.00320 0.01140 0.01885 0.02251 Eigenvalues --- 0.02744 0.03015 0.03569 0.05635 0.06407 Eigenvalues --- 0.06948 0.06982 0.07891 0.08190 0.08865 Eigenvalues --- 0.13416 0.15449 0.15939 0.16010 0.16061 Eigenvalues --- 0.19077 0.21747 0.22727 0.23193 0.28914 Eigenvalues --- 0.30652 0.33710 0.33789 0.33974 0.34005 Eigenvalues --- 0.34058 0.34134 0.34341 0.39602 1.17879 Eigenvalues --- 2.16434 Eigenvectors required to have negative eigenvalues: R12 R11 D16 D12 D17 1 -0.49132 0.48086 0.39776 0.28220 0.19852 R13 A18 D11 D8 D18 1 -0.18483 -0.17197 -0.16327 -0.15952 0.14239 RFO step: Lambda0=6.314482903D-03 Lambda=-3.21582717D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.07235340 RMS(Int)= 0.00509330 Iteration 2 RMS(Cart)= 0.00546123 RMS(Int)= 0.00092374 Iteration 3 RMS(Cart)= 0.00002983 RMS(Int)= 0.00092344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84148 -0.00145 0.00000 -0.00413 -0.00413 2.83735 R2 2.07034 -0.00023 0.00000 0.00106 0.00106 2.07140 R3 2.06995 0.00015 0.00000 -0.00093 -0.00093 2.06901 R4 2.07772 0.00013 0.00000 0.00132 0.00132 2.07904 R5 2.58067 -0.02651 0.00000 -0.02300 -0.02300 2.55767 R6 2.06086 -0.00055 0.00000 -0.00006 -0.00006 2.06079 R7 2.77035 -0.00298 0.00000 0.00291 0.00291 2.77325 R8 2.05816 -0.00062 0.00000 -0.00099 -0.00099 2.05717 R9 2.03124 0.00008 0.00000 0.00016 0.00029 2.03153 R10 2.03494 0.00085 0.00000 -0.00220 -0.00159 2.03335 R11 4.85283 0.00718 0.00000 -0.16888 -0.16888 4.68394 R12 4.22964 -0.00605 0.00000 0.20325 0.20333 4.43297 R13 4.52294 -0.00164 0.00000 0.07605 0.07591 4.59885 R14 4.66374 -0.00240 0.00000 0.05234 0.05208 4.71582 R15 2.21901 -0.00165 0.00000 0.00218 0.00218 2.22119 A1 1.94356 -0.00051 0.00000 -0.00196 -0.00198 1.94158 A2 1.94941 0.00039 0.00000 0.00473 0.00473 1.95414 A3 1.94077 -0.00043 0.00000 -0.00552 -0.00554 1.93523 A4 1.89248 0.00011 0.00000 0.00354 0.00354 1.89602 A5 1.86126 0.00037 0.00000 -0.00546 -0.00549 1.85577 A6 1.87254 0.00011 0.00000 0.00462 0.00463 1.87717 A7 2.17842 -0.00084 0.00000 0.00423 0.00389 2.18231 A8 2.03349 0.00171 0.00000 -0.00019 -0.00053 2.03295 A9 2.07098 -0.00087 0.00000 -0.00514 -0.00548 2.06551 A10 2.16819 -0.00127 0.00000 -0.00073 -0.00104 2.16715 A11 2.08836 0.00042 0.00000 -0.00375 -0.00407 2.08428 A12 2.02662 0.00085 0.00000 0.00422 0.00389 2.03052 A13 2.11101 -0.00012 0.00000 -0.00355 -0.00721 2.10381 A14 2.11527 -0.00022 0.00000 0.00529 0.00158 2.11685 A15 1.77257 -0.00130 0.00000 0.02585 0.02578 1.79835 A16 1.65387 0.00182 0.00000 -0.01815 -0.01844 1.63543 A17 2.05665 0.00047 0.00000 -0.00524 -0.00961 2.04703 A18 1.47528 -0.00227 0.00000 0.06321 0.06325 1.53853 A19 1.48008 -0.00155 0.00000 0.05271 0.05255 1.53262 A20 2.85292 -0.00053 0.00000 -0.00542 -0.00542 2.84750 A21 0.77701 0.00067 0.00000 -0.01295 -0.01366 0.76335 A22 2.66773 -0.00019 0.00000 0.00786 0.00843 2.67616 A23 2.64105 -0.00023 0.00000 0.01106 0.01189 2.65294 A24 3.19229 -0.00019 0.00000 0.00048 0.00028 3.19258 A25 3.10812 0.00024 0.00000 0.00682 0.00672 3.11483 D1 -2.64557 0.00068 0.00000 0.15385 0.15384 -2.49173 D2 0.52261 0.00075 0.00000 0.20345 0.20348 0.72610 D3 -0.52686 0.00074 0.00000 0.16034 0.16033 -0.36653 D4 2.64133 0.00080 0.00000 0.20994 0.20997 2.85130 D5 1.56446 0.00084 0.00000 0.16565 0.16562 1.73008 D6 -1.55054 0.00090 0.00000 0.21525 0.21526 -1.33528 D7 -3.12843 0.00010 0.00000 0.01721 0.01724 -3.11120 D8 0.01963 0.00021 0.00000 0.06636 0.06625 0.08588 D9 -0.01396 0.00007 0.00000 -0.03329 -0.03318 -0.04714 D10 3.13410 0.00018 0.00000 0.01586 0.01583 -3.13325 D11 2.88039 -0.00250 0.00000 0.06722 0.06680 2.94719 D12 -0.28612 0.00368 0.00000 -0.10198 -0.10162 -0.38774 D13 1.30043 0.00100 0.00000 -0.02248 -0.02236 1.27807 D14 -1.88824 0.00089 0.00000 -0.00905 -0.00898 -1.89722 D15 -0.26746 -0.00261 0.00000 0.01963 0.01914 -0.24832 D16 2.84921 0.00357 0.00000 -0.14958 -0.14928 2.69993 D17 -1.84742 0.00088 0.00000 -0.07007 -0.07002 -1.91744 D18 1.24710 0.00078 0.00000 -0.05665 -0.05664 1.19046 D19 -0.58125 -0.00012 0.00000 0.00240 0.00384 -0.57741 D20 -3.01397 -0.00066 0.00000 -0.00524 -0.00494 -3.01891 D21 3.07200 0.00041 0.00000 -0.00504 -0.00530 3.06669 Item Value Threshold Converged? Maximum Force 0.026506 0.000450 NO RMS Force 0.003804 0.000300 NO Maximum Displacement 0.284036 0.001800 NO RMS Displacement 0.074134 0.001200 NO Predicted change in Energy= 1.658534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030685 -0.030833 -0.014048 2 6 0 0.156527 -0.121144 1.479400 3 6 0 1.279421 0.155177 2.182687 4 6 0 1.392000 0.025320 3.640133 5 1 0 2.351318 0.086215 4.121499 6 1 0 0.521088 0.044167 4.271747 7 1 0 2.152656 0.546631 1.663752 8 1 0 -0.710445 -0.505097 2.018087 9 1 0 -0.955911 0.346086 -0.307436 10 1 0 0.797048 0.617554 -0.451122 11 1 0 0.132656 -1.023685 -0.476913 12 35 0 1.467531 -2.428927 3.978659 13 6 0 1.450632 2.343456 3.994701 14 7 0 1.462330 3.494050 4.234652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501459 0.000000 3 C 2.533691 1.353461 0.000000 4 C 3.899919 2.493313 1.467543 0.000000 5 H 4.743604 3.441044 2.216463 1.075040 0.000000 6 H 4.314413 2.820892 2.225211 1.076002 1.836867 7 H 2.766087 2.112922 1.088609 2.180927 2.508380 8 H 2.214446 1.090525 2.103003 2.707887 3.761433 9 H 1.096137 2.156063 3.351697 4.604224 5.533603 10 H 1.094875 2.163991 2.717246 4.176491 4.858697 11 H 1.100181 2.154602 3.127021 4.431301 5.224914 12 Br 4.874125 3.645667 3.152538 2.478636 2.669723 13 C 4.870685 3.751760 2.846274 2.345829 2.433609 14 N 5.703144 4.729287 3.923274 3.520012 3.523697 6 7 8 9 10 6 H 0.000000 7 H 3.117069 0.000000 8 H 2.626281 3.070673 0.000000 9 H 4.820955 3.686325 2.488539 0.000000 10 H 4.765545 2.513045 3.103204 1.779664 0.000000 11 H 4.882721 3.335977 2.684171 1.757832 1.770805 12 Br 2.664179 3.831728 3.505502 5.651936 5.417892 13 C 2.495503 3.025681 4.085525 5.318771 4.813653 14 N 3.576171 3.971568 5.062340 6.032257 5.538348 11 12 13 14 11 H 0.000000 12 Br 4.858880 0.000000 13 C 5.750656 4.772441 0.000000 14 N 6.661592 5.928509 1.175405 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.415630 3.078642 0.035983 2 6 0 -0.948059 1.709697 -0.366197 3 6 0 -0.937566 0.623734 0.441535 4 6 0 -0.441961 -0.697775 0.039451 5 1 0 -0.293525 -1.471336 0.771080 6 1 0 -0.384283 -0.981362 -0.996904 7 1 0 -1.362990 0.696501 1.440929 8 1 0 -0.524415 1.614990 -1.366597 9 1 0 -1.942478 3.575983 -0.786573 10 1 0 -2.078517 3.045558 0.906752 11 1 0 -0.562828 3.724642 0.292520 12 35 0 2.016063 -0.382373 -0.008268 13 6 0 -2.585149 -1.649110 -0.028485 14 7 0 -3.634712 -2.173293 -0.100795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5703444 0.7747978 0.5310836 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 396.3815301800 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.415630 3.078642 0.035983 2 C 2 1.9255 1.100 -0.948059 1.709697 -0.366197 3 C 3 1.9255 1.100 -0.937566 0.623734 0.441535 4 C 4 1.9255 1.100 -0.441961 -0.697775 0.039451 5 H 5 1.4430 1.100 -0.293525 -1.471336 0.771080 6 H 6 1.4430 1.100 -0.384283 -0.981362 -0.996904 7 H 7 1.4430 1.100 -1.362990 0.696501 1.440929 8 H 8 1.4430 1.100 -0.524415 1.614990 -1.366597 9 H 9 1.4430 1.100 -1.942478 3.575983 -0.786573 10 H 10 1.4430 1.100 -2.078517 3.045558 0.906752 11 H 11 1.4430 1.100 -0.562828 3.724642 0.292520 12 Br 12 2.0945 1.100 2.016063 -0.382373 -0.008268 13 C 13 1.9255 1.100 -2.585149 -1.649110 -0.028485 14 N 14 1.8300 1.100 -3.634712 -2.173293 -0.100795 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999916 0.000847 -0.000350 0.012923 Ang= 1.48 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= 6633507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 765 342. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 6.24D-15 for 1008 924. Error on total polarization charges = 0.00986 SCF Done: E(RB3LYP) = -2821.25970484 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0065 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 0.000089572 0.000669006 0.001073250 2 6 0.010422137 -0.000046686 0.006034460 3 6 -0.011910972 -0.000034657 -0.004727953 4 6 0.000159992 0.011752534 -0.003605691 5 1 -0.000228410 -0.000770229 -0.000306897 6 1 -0.000738604 -0.002242630 -0.000265704 7 1 0.001241515 -0.003146195 0.000278849 8 1 0.000291806 -0.000272883 0.000069494 9 1 0.000131628 0.000975369 0.000030282 10 1 0.000515838 -0.000193505 0.000052867 11 1 -0.000532350 -0.000042378 0.000564149 12 35 0.000790098 -0.003062067 0.000390374 13 6 -0.000324138 -0.003561640 0.000943290 14 7 0.000091888 -0.000024039 -0.000530769 ------------------------------------------------------------------- Cartesian Forces: Max 0.011910972 RMS 0.003471278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013338737 RMS 0.001982604 Search for a saddle point. Step number 9 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02412 -0.00420 0.00307 0.01912 0.01937 Eigenvalues --- 0.02418 0.02827 0.03153 0.05600 0.06396 Eigenvalues --- 0.06948 0.06979 0.07922 0.08461 0.09160 Eigenvalues --- 0.13425 0.15454 0.15956 0.16007 0.16062 Eigenvalues --- 0.19146 0.21757 0.22738 0.23183 0.28923 Eigenvalues --- 0.30663 0.33797 0.33805 0.33974 0.34005 Eigenvalues --- 0.34112 0.34135 0.34342 0.39668 1.17796 Eigenvalues --- 2.16310 Eigenvectors required to have negative eigenvalues: R12 R11 D16 D12 D11 1 -0.54301 0.50267 0.33493 0.25283 -0.21150 R13 A18 A19 D8 D15 1 -0.20362 -0.17890 -0.14059 -0.13869 -0.12940 RFO step: Lambda0=2.054339434D-03 Lambda=-5.42442480D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.09333067 RMS(Int)= 0.00659966 Iteration 2 RMS(Cart)= 0.00711282 RMS(Int)= 0.00060175 Iteration 3 RMS(Cart)= 0.00003786 RMS(Int)= 0.00060101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83735 -0.00165 0.00000 -0.00937 -0.00937 2.82797 R2 2.07140 0.00021 0.00000 0.00252 0.00252 2.07392 R3 2.06901 0.00022 0.00000 -0.00042 -0.00042 2.06859 R4 2.07904 -0.00025 0.00000 -0.00030 -0.00030 2.07874 R5 2.55767 -0.01334 0.00000 -0.03264 -0.03264 2.52503 R6 2.06079 -0.00010 0.00000 0.00022 0.00022 2.06101 R7 2.77325 -0.00356 0.00000 -0.01606 -0.01606 2.75719 R8 2.05717 -0.00027 0.00000 -0.00066 -0.00066 2.05651 R9 2.03153 -0.00021 0.00000 -0.00083 -0.00060 2.03093 R10 2.03335 0.00051 0.00000 -0.00009 0.00001 2.03336 R11 4.68394 0.00311 0.00000 -0.13430 -0.13430 4.54964 R12 4.43297 -0.00222 0.00000 0.21041 0.21035 4.64332 R13 4.59885 -0.00085 0.00000 0.05480 0.05464 4.65349 R14 4.71582 -0.00048 0.00000 0.12221 0.12230 4.83812 R15 2.22119 -0.00013 0.00000 0.00315 0.00315 2.22434 A1 1.94158 0.00006 0.00000 0.00205 0.00205 1.94364 A2 1.95414 -0.00023 0.00000 -0.00271 -0.00271 1.95143 A3 1.93523 -0.00054 0.00000 -0.00508 -0.00508 1.93015 A4 1.89602 -0.00002 0.00000 0.00188 0.00189 1.89791 A5 1.85577 0.00040 0.00000 -0.00070 -0.00070 1.85507 A6 1.87717 0.00039 0.00000 0.00485 0.00485 1.88202 A7 2.18231 -0.00096 0.00000 -0.00315 -0.00330 2.17901 A8 2.03295 0.00068 0.00000 -0.00215 -0.00231 2.03065 A9 2.06551 0.00033 0.00000 0.00740 0.00725 2.07276 A10 2.16715 -0.00075 0.00000 -0.00148 -0.00169 2.16545 A11 2.08428 0.00104 0.00000 0.00217 0.00195 2.08624 A12 2.03052 -0.00026 0.00000 0.00110 0.00088 2.03140 A13 2.10381 0.00021 0.00000 -0.00786 -0.01029 2.09351 A14 2.11685 -0.00026 0.00000 -0.00586 -0.00831 2.10854 A15 1.79835 -0.00103 0.00000 0.01612 0.01599 1.81434 A16 1.63543 0.00132 0.00000 -0.01123 -0.01162 1.62380 A17 2.04703 0.00055 0.00000 -0.00808 -0.01081 2.03623 A18 1.53853 -0.00122 0.00000 0.04523 0.04548 1.58401 A19 1.53262 -0.00029 0.00000 0.05413 0.05436 1.58698 A20 2.84750 -0.00034 0.00000 -0.00770 -0.00809 2.83941 A21 0.76335 0.00031 0.00000 -0.01787 -0.01824 0.74511 A22 2.67616 -0.00002 0.00000 0.01030 0.01103 2.68720 A23 2.65294 -0.00006 0.00000 0.01636 0.01643 2.66937 A24 3.19258 -0.00013 0.00000 -0.00044 -0.00059 3.19198 A25 3.11483 0.00012 0.00000 0.00370 0.00370 3.11853 D1 -2.49173 0.00115 0.00000 0.14617 0.14613 -2.34560 D2 0.72610 0.00037 0.00000 0.11272 0.11276 0.83885 D3 -0.36653 0.00099 0.00000 0.14815 0.14811 -0.21842 D4 2.85130 0.00022 0.00000 0.11470 0.11473 2.96603 D5 1.73008 0.00096 0.00000 0.14900 0.14897 1.87904 D6 -1.33528 0.00018 0.00000 0.11555 0.11559 -1.21969 D7 -3.11120 -0.00040 0.00000 0.00346 0.00342 -3.10778 D8 0.08588 -0.00110 0.00000 -0.03670 -0.03676 0.04912 D9 -0.04714 0.00040 0.00000 0.03708 0.03714 -0.01000 D10 -3.13325 -0.00030 0.00000 -0.00308 -0.00303 -3.13629 D11 2.94719 -0.00121 0.00000 0.13761 0.13704 3.08423 D12 -0.38774 0.00189 0.00000 0.00208 0.00244 -0.38530 D13 1.27807 0.00082 0.00000 0.07584 0.07581 1.35389 D14 -1.89722 0.00028 0.00000 0.05069 0.05095 -1.84627 D15 -0.24832 -0.00049 0.00000 0.17667 0.17610 -0.07222 D16 2.69993 0.00261 0.00000 0.04115 0.04150 2.74142 D17 -1.91744 0.00154 0.00000 0.11490 0.11487 -1.80257 D18 1.19046 0.00100 0.00000 0.08975 0.09000 1.28046 D19 -0.57741 0.00005 0.00000 0.01089 0.01112 -0.56629 D20 -3.01891 -0.00036 0.00000 -0.00211 -0.00215 -3.02106 D21 3.06669 0.00022 0.00000 -0.00279 -0.00317 3.06352 Item Value Threshold Converged? Maximum Force 0.013339 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.328567 0.001800 NO RMS Displacement 0.093776 0.001200 NO Predicted change in Energy=-1.015934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037257 -0.021840 -0.000936 2 6 0 0.161983 -0.126066 1.486709 3 6 0 1.280746 0.111506 2.177599 4 6 0 1.394233 -0.034495 3.624876 5 1 0 2.341470 0.123350 4.107424 6 1 0 0.520875 -0.000037 4.252450 7 1 0 2.173108 0.448922 1.654009 8 1 0 -0.726362 -0.458946 2.024789 9 1 0 -0.873394 0.518775 -0.288856 10 1 0 0.900936 0.481333 -0.447186 11 1 0 -0.041214 -1.021364 -0.453532 12 35 0 1.585912 -2.411561 3.955326 13 6 0 1.393653 2.393669 4.001111 14 7 0 1.378334 3.545724 4.242015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496499 0.000000 3 C 2.511983 1.336188 0.000000 4 C 3.871442 2.469531 1.459044 0.000000 5 H 4.712654 3.417677 2.202159 1.074721 0.000000 6 H 4.280848 2.791775 2.212431 1.076007 1.830525 7 H 2.742686 2.098387 1.088258 2.173627 2.480643 8 H 2.208561 1.090640 2.092188 2.690235 3.753403 9 H 1.097473 2.154173 3.299937 4.556923 5.460677 10 H 1.094652 2.157530 2.677783 4.134140 4.790382 11 H 1.100022 2.146482 3.154968 4.434843 5.271610 12 Br 4.874537 3.653098 3.101501 2.407567 2.649485 13 C 4.867328 3.766735 2.923391 2.457140 2.462521 14 N 5.703388 4.749027 4.008141 3.633054 3.557863 6 7 8 9 10 6 H 0.000000 7 H 3.111805 0.000000 8 H 2.593968 3.060822 0.000000 9 H 4.778767 3.613970 2.516051 0.000000 10 H 4.739487 2.456521 3.105300 1.781774 0.000000 11 H 4.848228 3.392152 2.632075 1.758314 1.773636 12 Br 2.652929 3.717959 3.589748 5.713855 5.312263 13 C 2.560223 3.146185 4.066661 5.201783 4.866944 14 N 3.647981 4.113346 5.038176 5.895888 5.622011 11 12 13 14 11 H 0.000000 12 Br 4.900839 0.000000 13 C 5.793543 4.809293 0.000000 14 N 6.702356 5.967790 1.177072 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.422061 3.066268 0.044950 2 6 0 -0.954396 1.707373 -0.372426 3 6 0 -0.876027 0.645559 0.434921 4 6 0 -0.379104 -0.661959 0.019863 5 1 0 -0.295221 -1.456853 0.738287 6 1 0 -0.376604 -0.946615 -1.017805 7 1 0 -1.209704 0.730823 1.467246 8 1 0 -0.621150 1.606458 -1.405993 9 1 0 -2.128011 3.486974 -0.682434 10 1 0 -1.900823 3.047056 1.029166 11 1 0 -0.576318 3.767854 0.095398 12 35 0 2.013091 -0.391770 -0.008084 13 6 0 -2.629065 -1.648531 -0.023582 14 7 0 -3.683776 -2.167999 -0.080467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5767744 0.7687471 0.5290862 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 397.5688343374 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.422061 3.066268 0.044950 2 C 2 1.9255 1.100 -0.954396 1.707373 -0.372426 3 C 3 1.9255 1.100 -0.876027 0.645559 0.434921 4 C 4 1.9255 1.100 -0.379104 -0.661959 0.019863 5 H 5 1.4430 1.100 -0.295221 -1.456853 0.738287 6 H 6 1.4430 1.100 -0.376604 -0.946615 -1.017805 7 H 7 1.4430 1.100 -1.209704 0.730823 1.467246 8 H 8 1.4430 1.100 -0.621150 1.606458 -1.405993 9 H 9 1.4430 1.100 -2.128011 3.486974 -0.682434 10 H 10 1.4430 1.100 -1.900823 3.047056 1.029166 11 H 11 1.4430 1.100 -0.576318 3.767854 0.095398 12 Br 12 2.0945 1.100 2.013091 -0.391770 -0.008084 13 C 13 1.9255 1.100 -2.629065 -1.648531 -0.023582 14 N 14 1.8300 1.100 -3.683776 -2.167999 -0.080467 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.57D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.000963 -0.002745 0.001642 Ang= 0.38 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= 6696108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 850 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 962 921. Error on total polarization charges = 0.00983 SCF Done: E(RB3LYP) = -2821.26021021 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0064 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 -0.000756620 -0.000147018 -0.000986253 2 6 -0.005350192 -0.001491107 -0.002811903 3 6 0.003930694 0.002450929 0.001663174 4 6 0.001936754 0.000703950 0.000985396 5 1 -0.000221049 -0.000061689 0.000148651 6 1 -0.001313164 -0.000772662 0.000190785 7 1 0.001197614 -0.002136866 0.000141553 8 1 0.000067029 -0.000600522 0.000182388 9 1 0.000501294 0.000573598 0.000020834 10 1 0.000192330 -0.000032153 -0.000181869 11 1 -0.000412332 0.000213292 -0.000011508 12 35 0.000533609 0.000804040 -0.000110753 13 6 -0.000405830 0.000723517 0.001236631 14 7 0.000099864 -0.000227310 -0.000467127 ------------------------------------------------------------------- Cartesian Forces: Max 0.005350192 RMS 0.001405113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007067450 RMS 0.001074353 Search for a saddle point. Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02949 0.00197 0.00337 0.01907 0.01932 Eigenvalues --- 0.02405 0.02820 0.03157 0.05611 0.06383 Eigenvalues --- 0.06947 0.06980 0.07869 0.08221 0.08973 Eigenvalues --- 0.13409 0.15447 0.15898 0.16006 0.16067 Eigenvalues --- 0.19160 0.21755 0.22732 0.23184 0.28943 Eigenvalues --- 0.30671 0.33784 0.33826 0.33974 0.34005 Eigenvalues --- 0.34112 0.34136 0.34342 0.40272 1.17796 Eigenvalues --- 2.16223 Eigenvectors required to have negative eigenvalues: R12 R11 D16 D11 D12 1 -0.57201 0.51876 0.28206 -0.24449 0.21863 R13 D15 A18 R14 A19 1 -0.20679 -0.18105 -0.17850 -0.14930 -0.14768 RFO step: Lambda0=2.283850600D-05 Lambda=-1.58784504D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13035063 RMS(Int)= 0.01131739 Iteration 2 RMS(Cart)= 0.01338498 RMS(Int)= 0.00026983 Iteration 3 RMS(Cart)= 0.00013781 RMS(Int)= 0.00024961 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82797 0.00123 0.00000 0.00297 0.00297 2.83094 R2 2.07392 -0.00013 0.00000 0.00067 0.00067 2.07459 R3 2.06859 0.00021 0.00000 0.00002 0.00002 2.06861 R4 2.07874 -0.00017 0.00000 -0.00053 -0.00053 2.07821 R5 2.52503 0.00707 0.00000 0.00047 0.00047 2.52550 R6 2.06101 0.00022 0.00000 0.00072 0.00072 2.06173 R7 2.75719 0.00190 0.00000 -0.00172 -0.00172 2.75547 R8 2.05651 0.00025 0.00000 0.00096 0.00096 2.05747 R9 2.03093 -0.00018 0.00000 -0.00193 -0.00193 2.02899 R10 2.03336 0.00110 0.00000 0.00476 0.00469 2.03805 R11 4.54964 -0.00076 0.00000 -0.00756 -0.00756 4.54208 R12 4.64332 0.00064 0.00000 0.04681 0.04646 4.68978 R13 4.65349 0.00001 0.00000 0.00821 0.00838 4.66187 R14 4.83812 -0.00001 0.00000 0.07369 0.07389 4.91201 R15 2.22434 -0.00032 0.00000 0.00069 0.00069 2.22503 A1 1.94364 -0.00009 0.00000 -0.00010 -0.00010 1.94353 A2 1.95143 0.00004 0.00000 -0.00352 -0.00352 1.94790 A3 1.93015 0.00028 0.00000 0.00338 0.00338 1.93353 A4 1.89791 -0.00027 0.00000 -0.00232 -0.00232 1.89558 A5 1.85507 0.00004 0.00000 0.00038 0.00037 1.85545 A6 1.88202 -0.00001 0.00000 0.00238 0.00239 1.88441 A7 2.17901 0.00057 0.00000 -0.00280 -0.00339 2.17562 A8 2.03065 -0.00012 0.00000 0.01316 0.01257 2.04322 A9 2.07276 -0.00044 0.00000 -0.00804 -0.00861 2.06415 A10 2.16545 0.00000 0.00000 -0.00052 -0.00102 2.16443 A11 2.08624 0.00065 0.00000 -0.00735 -0.00785 2.07839 A12 2.03140 -0.00065 0.00000 0.00862 0.00811 2.03951 A13 2.09351 0.00060 0.00000 0.00685 0.00678 2.10029 A14 2.10854 -0.00061 0.00000 -0.00744 -0.00750 2.10104 A15 1.81434 -0.00064 0.00000 -0.01346 -0.01392 1.80042 A16 1.62380 0.00142 0.00000 0.01813 0.01777 1.64157 A17 2.03623 0.00021 0.00000 0.00565 0.00563 2.04186 A18 1.58401 -0.00041 0.00000 -0.01495 -0.01460 1.56941 A19 1.58698 0.00046 0.00000 0.01345 0.01367 1.60065 A20 2.83941 -0.00081 0.00000 -0.01104 -0.01184 2.82758 A21 0.74511 0.00023 0.00000 -0.00552 -0.00564 0.73947 A22 2.68720 0.00006 0.00000 0.00811 0.00807 2.69527 A23 2.66937 -0.00006 0.00000 0.00215 0.00218 2.67155 A24 3.19198 -0.00013 0.00000 -0.00187 -0.00191 3.19007 A25 3.11853 0.00004 0.00000 -0.00570 -0.00591 3.11262 D1 -2.34560 0.00081 0.00000 0.13510 0.13524 -2.21036 D2 0.83885 0.00041 0.00000 0.07080 0.07065 0.90951 D3 -0.21842 0.00042 0.00000 0.12954 0.12969 -0.08873 D4 2.96603 0.00002 0.00000 0.06524 0.06510 3.03113 D5 1.87904 0.00064 0.00000 0.13252 0.13266 2.01170 D6 -1.21969 0.00024 0.00000 0.06822 0.06807 -1.15162 D7 -3.10778 -0.00046 0.00000 -0.02798 -0.02794 -3.13572 D8 0.04912 -0.00073 0.00000 -0.08958 -0.08919 -0.04007 D9 -0.01000 -0.00005 0.00000 0.03823 0.03784 0.02784 D10 -3.13629 -0.00032 0.00000 -0.02337 -0.02341 3.12349 D11 3.08423 0.00006 0.00000 0.15228 0.15219 -3.04676 D12 -0.38530 0.00082 0.00000 0.17129 0.17114 -0.21417 D13 1.35389 0.00075 0.00000 0.17632 0.17618 1.53007 D14 -1.84627 0.00053 0.00000 0.14258 0.14263 -1.70364 D15 -0.07222 0.00033 0.00000 0.21198 0.21206 0.13984 D16 2.74142 0.00110 0.00000 0.23100 0.23101 2.97243 D17 -1.80257 0.00102 0.00000 0.23602 0.23605 -1.56652 D18 1.28046 0.00081 0.00000 0.20228 0.20250 1.48295 D19 -0.56629 0.00001 0.00000 0.00518 0.00498 -0.56131 D20 -3.02106 -0.00033 0.00000 0.00415 0.00408 -3.01698 D21 3.06352 0.00007 0.00000 0.00821 0.00813 3.07165 Item Value Threshold Converged? Maximum Force 0.007067 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.409511 0.001800 NO RMS Displacement 0.135739 0.001200 NO Predicted change in Energy=-1.087252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037364 0.000929 0.004298 2 6 0 0.162440 -0.099179 1.493779 3 6 0 1.303196 0.055252 2.172670 4 6 0 1.410241 -0.052182 3.622894 5 1 0 2.338181 0.168248 4.116012 6 1 0 0.522784 -0.070687 4.235443 7 1 0 2.226284 0.232219 1.623126 8 1 0 -0.751739 -0.292975 2.056850 9 1 0 -0.742450 0.717809 -0.284135 10 1 0 0.980800 0.305496 -0.459871 11 1 0 -0.256957 -0.966292 -0.428468 12 35 0 1.786811 -2.400375 3.971198 13 6 0 1.293543 2.399528 3.989592 14 7 0 1.217041 3.551179 4.222410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498071 0.000000 3 C 2.511397 1.336437 0.000000 4 C 3.870640 2.468268 1.458133 0.000000 5 H 4.714652 3.417817 2.204663 1.073698 0.000000 6 H 4.259501 2.765390 2.209058 1.078489 1.834944 7 H 2.732301 2.094279 1.088764 2.178505 2.496216 8 H 2.218565 1.091023 2.087447 2.680417 3.741722 9 H 1.097825 2.155753 3.264895 4.526792 5.399407 10 H 1.094662 2.156437 2.663988 4.120841 4.774937 11 H 1.099740 2.150073 3.200554 4.475342 5.354832 12 Br 4.956119 3.751225 3.081995 2.403566 2.631122 13 C 4.818073 3.708370 2.965962 2.481727 2.466953 14 N 5.638118 4.677897 4.053438 3.657999 3.565459 6 7 8 9 10 6 H 0.000000 7 H 3.133347 0.000000 8 H 2.533790 3.054925 0.000000 9 H 4.759110 3.561857 2.549898 0.000000 10 H 4.732575 2.428060 3.113478 1.780583 0.000000 11 H 4.812710 3.436852 2.622017 1.758617 1.774958 12 Br 2.663651 3.554874 3.814459 5.850478 5.254119 13 C 2.599322 3.341765 3.894643 5.023762 4.927525 14 N 3.687828 4.334783 4.831487 5.672436 5.702106 11 12 13 14 11 H 0.000000 12 Br 5.058719 0.000000 13 C 5.766459 4.825217 0.000000 14 N 6.649126 5.984040 1.177436 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.631144 2.991797 0.053702 2 6 0 -1.111577 1.656950 -0.384989 3 6 0 -0.841329 0.638946 0.437628 4 6 0 -0.329090 -0.652810 -0.004106 5 1 0 -0.214373 -1.458858 0.695861 6 1 0 -0.328868 -0.910272 -1.051413 7 1 0 -0.966516 0.777694 1.510235 8 1 0 -0.965094 1.508751 -1.455928 9 1 0 -2.542940 3.265295 -0.493151 10 1 0 -1.849370 3.006737 1.126288 11 1 0 -0.897036 3.783809 -0.154217 12 35 0 2.051869 -0.323984 -0.010550 13 6 0 -2.562428 -1.735005 -0.008581 14 7 0 -3.599685 -2.290424 -0.052907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5867647 0.7542841 0.5236984 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 396.2915096279 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.631144 2.991797 0.053702 2 C 2 1.9255 1.100 -1.111577 1.656950 -0.384989 3 C 3 1.9255 1.100 -0.841329 0.638946 0.437628 4 C 4 1.9255 1.100 -0.329090 -0.652810 -0.004106 5 H 5 1.4430 1.100 -0.214373 -1.458858 0.695861 6 H 6 1.4430 1.100 -0.328868 -0.910272 -1.051413 7 H 7 1.4430 1.100 -0.966516 0.777694 1.510235 8 H 8 1.4430 1.100 -0.965094 1.508751 -1.455928 9 H 9 1.4430 1.100 -2.542940 3.265295 -0.493151 10 H 10 1.4430 1.100 -1.849370 3.006737 1.126288 11 H 11 1.4430 1.100 -0.897036 3.783809 -0.154217 12 Br 12 2.0945 1.100 2.051869 -0.323984 -0.010550 13 C 13 1.9255 1.100 -2.562428 -1.735005 -0.008581 14 N 14 1.8300 1.100 -3.599685 -2.290424 -0.052907 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 0.002050 -0.004633 -0.022268 Ang= 2.62 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= 6705075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1483 1377. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-12 for 972 916. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -2821.26115641 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0064 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 -0.000661214 -0.002101922 0.000113237 2 6 -0.006272493 0.002488593 -0.002411581 3 6 0.006229953 -0.002385046 0.001837089 4 6 0.001010775 -0.001029007 -0.000398467 5 1 -0.000056394 0.000207796 0.000146092 6 1 0.000001168 0.000877142 -0.000393488 7 1 0.000828349 0.000692666 0.001315194 8 1 -0.000658856 -0.000735837 -0.001145366 9 1 0.000309092 0.000321872 0.000329766 10 1 0.000020999 0.000062086 -0.000082440 11 1 -0.000309901 0.000330312 -0.000079108 12 35 0.000047880 0.000804072 -0.000274922 13 6 -0.000654220 0.000826693 0.001640733 14 7 0.000164862 -0.000359420 -0.000596739 ------------------------------------------------------------------- Cartesian Forces: Max 0.006272493 RMS 0.001676744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008091968 RMS 0.001208202 Search for a saddle point. Step number 11 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02956 0.00243 0.00344 0.01894 0.01931 Eigenvalues --- 0.02397 0.02826 0.03158 0.05611 0.06378 Eigenvalues --- 0.06947 0.06979 0.07777 0.07843 0.08609 Eigenvalues --- 0.13411 0.15449 0.15909 0.16008 0.16068 Eigenvalues --- 0.19159 0.21752 0.22726 0.23179 0.28945 Eigenvalues --- 0.30673 0.33772 0.33817 0.33974 0.34005 Eigenvalues --- 0.34099 0.34136 0.34342 0.40289 1.17796 Eigenvalues --- 2.16287 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D16 D15 1 0.57984 -0.51814 0.27416 -0.24019 0.22048 R13 D12 A18 R14 A19 1 0.20740 -0.18651 0.17548 0.16157 0.14978 RFO step: Lambda0=1.858396327D-04 Lambda=-6.61818836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07240846 RMS(Int)= 0.00299914 Iteration 2 RMS(Cart)= 0.00330457 RMS(Int)= 0.00011596 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00011585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83094 -0.00033 0.00000 -0.00306 -0.00306 2.82789 R2 2.07459 -0.00010 0.00000 -0.00013 -0.00013 2.07446 R3 2.06861 0.00007 0.00000 0.00008 0.00009 2.06870 R4 2.07821 -0.00017 0.00000 -0.00096 -0.00096 2.07725 R5 2.52550 0.00809 0.00000 0.01231 0.01231 2.53781 R6 2.06173 0.00009 0.00000 0.00037 0.00037 2.06210 R7 2.75547 0.00005 0.00000 -0.00371 -0.00371 2.75176 R8 2.05747 0.00015 0.00000 0.00073 0.00073 2.05820 R9 2.02899 0.00001 0.00000 -0.00127 -0.00121 2.02778 R10 2.03805 0.00006 0.00000 0.00016 0.00014 2.03819 R11 4.54208 -0.00082 0.00000 0.05085 0.05085 4.59293 R12 4.68978 0.00134 0.00000 -0.05349 -0.05345 4.63634 R13 4.66187 0.00007 0.00000 -0.00931 -0.00942 4.65245 R14 4.91201 -0.00083 0.00000 -0.03784 -0.03779 4.87422 R15 2.22503 -0.00048 0.00000 -0.00095 -0.00095 2.22409 A1 1.94353 -0.00064 0.00000 -0.00490 -0.00490 1.93863 A2 1.94790 0.00013 0.00000 -0.00102 -0.00103 1.94688 A3 1.93353 0.00046 0.00000 0.00273 0.00273 1.93626 A4 1.89558 -0.00003 0.00000 -0.00169 -0.00170 1.89388 A5 1.85545 0.00008 0.00000 0.00211 0.00211 1.85755 A6 1.88441 0.00001 0.00000 0.00308 0.00307 1.88748 A7 2.17562 0.00105 0.00000 0.00421 0.00421 2.17983 A8 2.04322 -0.00189 0.00000 -0.01935 -0.01935 2.02387 A9 2.06415 0.00085 0.00000 0.01520 0.01520 2.07934 A10 2.16443 -0.00049 0.00000 -0.00508 -0.00508 2.15936 A11 2.07839 0.00188 0.00000 0.02495 0.02495 2.10333 A12 2.03951 -0.00137 0.00000 -0.01974 -0.01974 2.01977 A13 2.10029 0.00045 0.00000 0.00898 0.00850 2.10879 A14 2.10104 -0.00048 0.00000 -0.00193 -0.00242 2.09862 A15 1.80042 -0.00087 0.00000 -0.01857 -0.01855 1.78187 A16 1.64157 0.00170 0.00000 0.02452 0.02450 1.66607 A17 2.04186 0.00004 0.00000 0.00787 0.00746 2.04932 A18 1.56941 0.00029 0.00000 -0.02177 -0.02171 1.54770 A19 1.60065 0.00061 0.00000 -0.00842 -0.00845 1.59221 A20 2.82758 -0.00072 0.00000 -0.00518 -0.00517 2.82240 A21 0.73947 0.00010 0.00000 0.00589 0.00580 0.74527 A22 2.69527 0.00008 0.00000 0.00190 0.00194 2.69721 A23 2.67155 0.00012 0.00000 -0.00561 -0.00562 2.66593 A24 3.19007 -0.00017 0.00000 -0.00287 -0.00296 3.18711 A25 3.11262 -0.00002 0.00000 -0.00550 -0.00563 3.10699 D1 -2.21036 0.00011 0.00000 0.03614 0.03614 -2.17422 D2 0.90951 0.00064 0.00000 0.03939 0.03937 0.94888 D3 -0.08873 -0.00029 0.00000 0.02980 0.02981 -0.05892 D4 3.03113 0.00024 0.00000 0.03305 0.03304 3.06418 D5 2.01170 0.00013 0.00000 0.03487 0.03489 2.04659 D6 -1.15162 0.00065 0.00000 0.03813 0.03812 -1.11350 D7 -3.13572 0.00041 0.00000 0.01673 0.01672 -3.11900 D8 -0.04007 0.00082 0.00000 0.01985 0.01989 -0.02018 D9 0.02784 -0.00009 0.00000 0.01384 0.01379 0.04163 D10 3.12349 0.00032 0.00000 0.01696 0.01697 3.14045 D11 -3.04676 0.00039 0.00000 0.05906 0.05890 -2.98787 D12 -0.21417 0.00042 0.00000 0.11656 0.11654 -0.09762 D13 1.53007 0.00044 0.00000 0.09392 0.09394 1.62400 D14 -1.70364 0.00068 0.00000 0.09584 0.09594 -1.60770 D15 0.13984 -0.00010 0.00000 0.05493 0.05479 0.19463 D16 2.97243 -0.00006 0.00000 0.11243 0.11244 3.08487 D17 -1.56652 -0.00005 0.00000 0.08979 0.08984 -1.47669 D18 1.48295 0.00020 0.00000 0.09171 0.09184 1.57479 D19 -0.56131 0.00021 0.00000 -0.00071 -0.00086 -0.56217 D20 -3.01698 -0.00035 0.00000 -0.00002 -0.00008 -3.01706 D21 3.07165 0.00010 0.00000 0.00995 0.00984 3.08148 Item Value Threshold Converged? Maximum Force 0.008092 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.246750 0.001800 NO RMS Displacement 0.072518 0.001200 NO Predicted change in Energy=-2.639470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032423 -0.002779 0.004588 2 6 0 0.165040 -0.054205 1.494266 3 6 0 1.323750 0.042687 2.166222 4 6 0 1.426378 -0.037827 3.616537 5 1 0 2.350030 0.184165 4.115574 6 1 0 0.535445 -0.092545 4.221964 7 1 0 2.266125 0.150297 1.630868 8 1 0 -0.765874 -0.162401 2.053234 9 1 0 -0.669629 0.783348 -0.302318 10 1 0 0.996691 0.184356 -0.478687 11 1 0 -0.368950 -0.948245 -0.386955 12 35 0 1.871401 -2.401653 3.965087 13 6 0 1.240026 2.378571 3.998215 14 7 0 1.124680 3.525200 4.237203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496454 0.000000 3 C 2.518383 1.342952 0.000000 4 C 3.871759 2.468861 1.456170 0.000000 5 H 4.722971 3.420856 2.207542 1.073057 0.000000 6 H 4.248218 2.753000 2.205854 1.078563 1.838643 7 H 2.767244 2.115428 1.089153 2.164127 2.486353 8 H 2.204475 1.091216 2.102702 2.695441 3.752627 9 H 1.097755 2.150787 3.258194 4.519403 5.384713 10 H 1.094708 2.154321 2.668816 4.123694 4.789442 11 H 1.099232 2.150220 3.219610 4.481073 5.380332 12 Br 4.982167 3.811447 3.083931 2.430474 2.634044 13 C 4.803977 3.652910 2.969775 2.453444 2.461971 14 N 5.617357 4.610505 4.056660 3.629244 3.560729 6 7 8 9 10 6 H 0.000000 7 H 3.125381 0.000000 8 H 2.530158 3.077205 0.000000 9 H 4.763247 3.571640 2.540144 0.000000 10 H 4.731336 2.462284 3.104432 1.779471 0.000000 11 H 4.774127 3.496001 2.594152 1.759541 1.776563 12 Br 2.680064 3.480924 3.952802 5.900153 5.215332 13 C 2.579325 3.409166 3.776655 4.968512 4.991637 14 N 3.665448 4.414278 4.684263 5.598621 5.780764 11 12 13 14 11 H 0.000000 12 Br 5.106058 0.000000 13 C 5.734651 4.821854 0.000000 14 N 6.604959 5.979902 1.176936 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.694918 2.967593 0.049718 2 6 0 -1.204788 1.621135 -0.381788 3 6 0 -0.833354 0.635497 0.451324 4 6 0 -0.334142 -0.656854 0.002942 5 1 0 -0.182942 -1.459473 0.698925 6 1 0 -0.328873 -0.902540 -1.047253 7 1 0 -0.856289 0.785079 1.529912 8 1 0 -1.172065 1.447258 -1.458565 9 1 0 -2.679038 3.187170 -0.384287 10 1 0 -1.772327 3.037028 1.139476 11 1 0 -1.018196 3.761552 -0.296674 12 35 0 2.069263 -0.295625 -0.016069 13 6 0 -2.523514 -1.764112 -0.001232 14 7 0 -3.552884 -2.332677 -0.049271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5921951 0.7490874 0.5219657 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.3159059024 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.694918 2.967593 0.049718 2 C 2 1.9255 1.100 -1.204788 1.621135 -0.381788 3 C 3 1.9255 1.100 -0.833354 0.635497 0.451324 4 C 4 1.9255 1.100 -0.334142 -0.656854 0.002942 5 H 5 1.4430 1.100 -0.182942 -1.459473 0.698925 6 H 6 1.4430 1.100 -0.328873 -0.902540 -1.047253 7 H 7 1.4430 1.100 -0.856289 0.785079 1.529912 8 H 8 1.4430 1.100 -1.172065 1.447258 -1.458565 9 H 9 1.4430 1.100 -2.679038 3.187170 -0.384287 10 H 10 1.4430 1.100 -1.772327 3.037028 1.139476 11 H 11 1.4430 1.100 -1.018196 3.761552 -0.296674 12 Br 12 2.0945 1.100 2.069263 -0.295625 -0.016069 13 C 13 1.9255 1.100 -2.523514 -1.764112 -0.001232 14 N 14 1.8300 1.100 -3.552884 -2.332677 -0.049271 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999958 0.001283 -0.002598 -0.008708 Ang= 1.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6678192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 359. Iteration 1 A*A^-1 deviation from orthogonality is 1.14D-15 for 825 90. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 886 877. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26139148 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0064 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 0.000861216 -0.000328974 -0.000446381 2 6 -0.000334309 0.001718733 -0.001038910 3 6 0.000922685 -0.003089374 0.000992383 4 6 -0.001432861 0.001794843 0.000147024 5 1 0.000333659 -0.000226342 0.000175325 6 1 0.000469948 0.000979486 0.000091045 7 1 -0.001129214 0.000442750 -0.001268086 8 1 0.000906003 -0.000893148 0.000946625 9 1 -0.000013012 0.000208920 -0.000126695 10 1 -0.000088539 -0.000059672 -0.000450699 11 1 -0.000247470 0.000170366 0.000113473 12 35 0.000101974 -0.000105927 -0.000156274 13 6 -0.000510129 -0.000593975 0.001600860 14 7 0.000160049 -0.000017687 -0.000579690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089374 RMS 0.000883822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839275 RMS 0.000595486 Search for a saddle point. Step number 12 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03038 0.00044 0.00376 0.01851 0.01903 Eigenvalues --- 0.02370 0.02911 0.03172 0.05613 0.06380 Eigenvalues --- 0.06947 0.06980 0.07798 0.07958 0.08858 Eigenvalues --- 0.13419 0.15458 0.15938 0.16010 0.16070 Eigenvalues --- 0.19144 0.21753 0.22723 0.23180 0.28956 Eigenvalues --- 0.30684 0.33784 0.33815 0.33974 0.34005 Eigenvalues --- 0.34105 0.34136 0.34342 0.40312 1.17796 Eigenvalues --- 2.16403 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D16 D15 1 0.57629 -0.51847 0.26116 -0.24994 0.21725 D12 R13 R14 A18 A19 1 -0.20603 0.20270 0.17643 0.17536 0.14699 RFO step: Lambda0=6.661472867D-06 Lambda=-7.90601987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15544385 RMS(Int)= 0.01642694 Iteration 2 RMS(Cart)= 0.01854129 RMS(Int)= 0.00037847 Iteration 3 RMS(Cart)= 0.00028816 RMS(Int)= 0.00030719 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00030719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82789 0.00086 0.00000 0.00671 0.00672 2.83460 R2 2.07446 0.00019 0.00000 0.00301 0.00301 2.07746 R3 2.06870 0.00011 0.00000 0.00029 0.00030 2.06899 R4 2.07725 -0.00009 0.00000 -0.00172 -0.00172 2.07553 R5 2.53781 -0.00050 0.00000 0.00447 0.00447 2.54228 R6 2.06210 -0.00020 0.00000 -0.00027 -0.00027 2.06183 R7 2.75176 0.00111 0.00000 0.00794 0.00794 2.75970 R8 2.05820 -0.00031 0.00000 -0.00142 -0.00142 2.05678 R9 2.02778 0.00030 0.00000 0.00000 -0.00001 2.02777 R10 2.03819 -0.00003 0.00000 -0.00109 -0.00091 2.03727 R11 4.59293 0.00010 0.00000 -0.00769 -0.00769 4.58524 R12 4.63634 0.00070 0.00000 0.03472 0.03466 4.67099 R13 4.65245 -0.00012 0.00000 0.04389 0.04392 4.69637 R14 4.87422 -0.00108 0.00000 -0.05463 -0.05467 4.81955 R15 2.22409 -0.00015 0.00000 0.00050 0.00050 2.22459 A1 1.93863 -0.00004 0.00000 -0.00324 -0.00325 1.93538 A2 1.94688 0.00070 0.00000 0.00972 0.00971 1.95659 A3 1.93626 -0.00022 0.00000 -0.00403 -0.00405 1.93221 A4 1.89388 -0.00029 0.00000 -0.00465 -0.00465 1.88923 A5 1.85755 -0.00007 0.00000 -0.00432 -0.00435 1.85321 A6 1.88748 -0.00012 0.00000 0.00607 0.00606 1.89353 A7 2.17983 0.00041 0.00000 0.00330 0.00321 2.18304 A8 2.02387 0.00110 0.00000 0.03561 0.03553 2.05939 A9 2.07934 -0.00150 0.00000 -0.03853 -0.03861 2.04074 A10 2.15936 0.00011 0.00000 -0.00023 -0.00044 2.15892 A11 2.10333 -0.00176 0.00000 -0.05671 -0.05694 2.04639 A12 2.01977 0.00167 0.00000 0.05834 0.05811 2.07788 A13 2.10879 -0.00002 0.00000 0.00503 0.00503 2.11383 A14 2.09862 0.00040 0.00000 0.00059 0.00063 2.09925 A15 1.78187 -0.00111 0.00000 -0.03021 -0.03034 1.75154 A16 1.66607 0.00184 0.00000 0.05259 0.05237 1.71844 A17 2.04932 -0.00023 0.00000 -0.00190 -0.00205 2.04727 A18 1.54770 0.00017 0.00000 -0.00575 -0.00566 1.54204 A19 1.59221 0.00033 0.00000 0.02152 0.02158 1.61379 A20 2.82240 -0.00067 0.00000 -0.01762 -0.01782 2.80458 A21 0.74527 0.00011 0.00000 0.00145 0.00117 0.74644 A22 2.69721 -0.00000 0.00000 0.01279 0.01275 2.70996 A23 2.66593 0.00008 0.00000 -0.00568 -0.00541 2.66053 A24 3.18711 -0.00014 0.00000 -0.00570 -0.00595 3.18116 A25 3.10699 0.00007 0.00000 -0.00962 -0.01019 3.09681 D1 -2.17422 -0.00012 0.00000 0.15159 0.15141 -2.02281 D2 0.94888 0.00022 0.00000 0.17575 0.17595 1.12483 D3 -0.05892 -0.00003 0.00000 0.15010 0.14990 0.09098 D4 3.06418 0.00030 0.00000 0.17425 0.17443 -3.04457 D5 2.04659 0.00014 0.00000 0.16165 0.16145 2.20804 D6 -1.11350 0.00048 0.00000 0.18580 0.18599 -0.92751 D7 -3.11900 -0.00021 0.00000 -0.04061 -0.04008 3.12411 D8 -0.02018 0.00023 0.00000 0.00182 0.00070 -0.01948 D9 0.04163 -0.00058 0.00000 -0.06622 -0.06510 -0.02347 D10 3.14045 -0.00014 0.00000 -0.02378 -0.02432 3.11613 D11 -2.98787 -0.00029 0.00000 0.17838 0.17875 -2.80911 D12 -0.09762 0.00037 0.00000 0.19550 0.19594 0.09832 D13 1.62400 0.00019 0.00000 0.20265 0.20305 1.82705 D14 -1.60770 0.00030 0.00000 0.21664 0.21706 -1.39064 D15 0.19463 -0.00064 0.00000 0.14032 0.13987 0.33450 D16 3.08487 0.00002 0.00000 0.15744 0.15707 -3.04125 D17 -1.47669 -0.00015 0.00000 0.16459 0.16417 -1.31252 D18 1.57479 -0.00004 0.00000 0.17858 0.17818 1.75298 D19 -0.56217 0.00005 0.00000 0.00071 0.00108 -0.56109 D20 -3.01706 -0.00038 0.00000 0.00098 0.00087 -3.01618 D21 3.08148 0.00019 0.00000 0.01779 0.01751 3.09899 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.499228 0.001800 NO RMS Displacement 0.159970 0.001200 NO Predicted change in Energy=-5.544247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037248 0.018444 0.001663 2 6 0 0.183080 -0.009884 1.494296 3 6 0 1.353853 -0.039650 2.156326 4 6 0 1.461155 -0.045495 3.612738 5 1 0 2.374916 0.231270 4.102514 6 1 0 0.575143 -0.116868 4.222774 7 1 0 2.263561 -0.062224 1.559218 8 1 0 -0.725933 -0.012105 2.097734 9 1 0 -0.432922 0.955712 -0.328533 10 1 0 1.001049 -0.079824 -0.508395 11 1 0 -0.621641 -0.791312 -0.339614 12 35 0 2.040599 -2.369973 3.998067 13 6 0 1.109201 2.368143 4.012974 14 7 0 0.908228 3.502736 4.254036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500008 0.000000 3 C 2.525747 1.345318 0.000000 4 C 3.882199 2.474378 1.460372 0.000000 5 H 4.725142 3.415421 2.214411 1.073050 0.000000 6 H 4.257396 2.758578 2.209651 1.078079 1.837074 7 H 2.718264 2.082152 1.088401 2.204786 2.562595 8 H 2.230895 1.091076 2.080794 2.660773 3.700492 9 H 1.099345 2.152798 3.218359 4.485930 5.295559 10 H 1.094864 2.164425 2.688275 4.146880 4.821283 11 H 1.098321 2.149751 3.270671 4.529390 5.455046 12 Br 5.068451 3.910149 3.048612 2.426403 2.624717 13 C 4.770827 3.585590 3.050322 2.471783 2.485212 14 N 5.566110 4.525540 4.140950 3.647868 3.588402 6 7 8 9 10 6 H 0.000000 7 H 3.154088 0.000000 8 H 2.493907 3.038024 0.000000 9 H 4.783411 3.445405 2.628554 0.000000 10 H 4.750445 2.422658 3.127133 1.777908 0.000000 11 H 4.764720 3.530089 2.560997 1.757222 1.779839 12 Br 2.697134 3.365027 4.101769 5.991490 5.160780 13 C 2.550395 3.641449 3.563909 4.818899 5.142666 14 N 3.635032 4.669894 4.435565 5.411650 5.960210 11 12 13 14 11 H 0.000000 12 Br 5.328712 0.000000 13 C 5.650044 4.828816 0.000000 14 N 6.471551 5.986359 1.177201 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.880532 2.897951 0.037353 2 6 0 -1.358308 1.552827 -0.372461 3 6 0 -0.771960 0.666843 0.452831 4 6 0 -0.292806 -0.644710 0.025132 5 1 0 -0.114035 -1.428549 0.735817 6 1 0 -0.315406 -0.918231 -1.017428 7 1 0 -0.653403 0.958974 1.494570 8 1 0 -1.452361 1.264521 -1.420545 9 1 0 -2.970461 2.952396 -0.095501 10 1 0 -1.650725 3.128089 1.082797 11 1 0 -1.455222 3.688826 -0.595052 12 35 0 2.099109 -0.240164 -0.025019 13 6 0 -2.457560 -1.837809 0.017014 14 7 0 -3.470030 -2.435843 -0.038316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6000711 0.7367403 0.5164669 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.2170511173 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.880532 2.897951 0.037353 2 C 2 1.9255 1.100 -1.358308 1.552827 -0.372461 3 C 3 1.9255 1.100 -0.771960 0.666843 0.452831 4 C 4 1.9255 1.100 -0.292806 -0.644710 0.025132 5 H 5 1.4430 1.100 -0.114035 -1.428549 0.735817 6 H 6 1.4430 1.100 -0.315406 -0.918231 -1.017428 7 H 7 1.4430 1.100 -0.653403 0.958974 1.494570 8 H 8 1.4430 1.100 -1.452361 1.264521 -1.420545 9 H 9 1.4430 1.100 -2.970461 2.952396 -0.095501 10 H 10 1.4430 1.100 -1.650725 3.128089 1.082797 11 H 11 1.4430 1.100 -1.455222 3.688826 -0.595052 12 Br 12 2.0945 1.100 2.099109 -0.240164 -0.025019 13 C 13 1.9255 1.100 -2.457560 -1.837809 0.017014 14 N 14 1.8300 1.100 -3.470030 -2.435843 -0.038316 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999792 0.005323 -0.004716 -0.019138 Ang= 2.34 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= 6606768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 1280 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 879 869. Error on total polarization charges = 0.00989 SCF Done: E(RB3LYP) = -2821.26079128 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0065 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 -0.002265042 -0.000323262 0.002321067 2 6 0.001717421 -0.002401093 0.004471027 3 6 -0.003439684 0.001115112 -0.004874474 4 6 0.001498454 -0.002305633 -0.004507643 5 1 0.000684898 0.000247477 -0.000003461 6 1 0.000143490 0.001037823 -0.000483666 7 1 0.003617416 0.001226765 0.004870505 8 1 -0.002256409 0.001506361 -0.003234211 9 1 0.000204110 -0.000191773 0.000161987 10 1 0.000151895 0.000261676 0.000702695 11 1 0.000386100 -0.000107322 -0.000282277 12 35 -0.000496823 0.000322869 0.000264822 13 6 -0.000124777 -0.000245014 0.001087403 14 7 0.000178952 -0.000143985 -0.000493775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004874474 RMS 0.001981725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006360375 RMS 0.001539653 Search for a saddle point. Step number 13 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03052 0.00062 0.00409 0.01853 0.01920 Eigenvalues --- 0.02384 0.02990 0.03178 0.05613 0.06374 Eigenvalues --- 0.06947 0.06982 0.07849 0.08271 0.09524 Eigenvalues --- 0.13417 0.15468 0.15936 0.16007 0.16069 Eigenvalues --- 0.19145 0.21758 0.22720 0.23187 0.28994 Eigenvalues --- 0.30721 0.33786 0.33824 0.33974 0.34005 Eigenvalues --- 0.34109 0.34137 0.34343 0.40313 1.17796 Eigenvalues --- 2.16471 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D16 D15 1 0.57557 -0.51765 0.27496 -0.23820 0.22739 R13 D12 A18 R14 A19 1 0.20649 -0.19062 0.17474 0.17108 0.14766 RFO step: Lambda0=3.397620260D-05 Lambda=-1.53472909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03511818 RMS(Int)= 0.00084879 Iteration 2 RMS(Cart)= 0.00104515 RMS(Int)= 0.00014657 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00014657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83460 -0.00275 0.00000 -0.01014 -0.01014 2.82446 R2 2.07746 -0.00030 0.00000 -0.00084 -0.00084 2.07663 R3 2.06899 -0.00022 0.00000 -0.00069 -0.00069 2.06831 R4 2.07553 -0.00006 0.00000 0.00045 0.00045 2.07597 R5 2.54228 -0.00027 0.00000 -0.00810 -0.00810 2.53419 R6 2.06183 0.00009 0.00000 -0.00012 -0.00012 2.06172 R7 2.75970 -0.00399 0.00000 -0.01192 -0.01192 2.74778 R8 2.05678 0.00033 0.00000 0.00050 0.00050 2.05728 R9 2.02777 0.00057 0.00000 0.00080 0.00080 2.02857 R10 2.03727 -0.00025 0.00000 -0.00028 -0.00029 2.03699 R11 4.58524 -0.00039 0.00000 0.01281 0.01281 4.59805 R12 4.67099 0.00039 0.00000 -0.02669 -0.02671 4.64429 R13 4.69637 -0.00013 0.00000 -0.01096 -0.01095 4.68542 R14 4.81955 -0.00058 0.00000 -0.01871 -0.01871 4.80084 R15 2.22459 -0.00027 0.00000 -0.00034 -0.00034 2.22425 A1 1.93538 0.00002 0.00000 0.00172 0.00172 1.93710 A2 1.95659 -0.00117 0.00000 -0.00821 -0.00821 1.94838 A3 1.93221 0.00071 0.00000 0.00347 0.00347 1.93568 A4 1.88923 0.00026 0.00000 0.00125 0.00124 1.89047 A5 1.85321 0.00009 0.00000 0.00263 0.00262 1.85583 A6 1.89353 0.00016 0.00000 -0.00036 -0.00036 1.89318 A7 2.18304 -0.00065 0.00000 -0.00225 -0.00231 2.18073 A8 2.05939 -0.00377 0.00000 -0.03922 -0.03927 2.02012 A9 2.04074 0.00442 0.00000 0.04157 0.04151 2.08225 A10 2.15892 -0.00031 0.00000 -0.00093 -0.00096 2.15795 A11 2.04639 0.00636 0.00000 0.06490 0.06485 2.11124 A12 2.07788 -0.00606 0.00000 -0.06400 -0.06403 2.01385 A13 2.11383 -0.00013 0.00000 -0.00101 -0.00101 2.11282 A14 2.09925 -0.00025 0.00000 -0.00052 -0.00052 2.09873 A15 1.75154 0.00053 0.00000 0.00595 0.00593 1.75746 A16 1.71844 0.00043 0.00000 -0.00481 -0.00483 1.71361 A17 2.04727 0.00029 0.00000 0.00252 0.00251 2.04978 A18 1.54204 0.00025 0.00000 -0.00096 -0.00094 1.54110 A19 1.61379 -0.00037 0.00000 -0.00943 -0.00941 1.60438 A20 2.80458 -0.00083 0.00000 0.00050 0.00046 2.80504 A21 0.74644 0.00019 0.00000 0.00320 0.00320 0.74965 A22 2.70996 -0.00005 0.00000 -0.00211 -0.00210 2.70786 A23 2.66053 0.00012 0.00000 0.00097 0.00097 2.66150 A24 3.18116 -0.00011 0.00000 -0.00222 -0.00220 3.17896 A25 3.09681 0.00001 0.00000 0.00235 0.00240 3.09920 D1 -2.02281 0.00033 0.00000 0.02643 0.02626 -1.99655 D2 1.12483 -0.00003 0.00000 0.00536 0.00555 1.13038 D3 0.09098 -0.00013 0.00000 0.02358 0.02340 0.11438 D4 -3.04457 -0.00049 0.00000 0.00251 0.00269 -3.04189 D5 2.20804 -0.00024 0.00000 0.01991 0.01972 2.22776 D6 -0.92751 -0.00059 0.00000 -0.00116 -0.00099 -0.92850 D7 3.12411 0.00051 0.00000 0.01820 0.01830 -3.14078 D8 -0.01948 0.00030 0.00000 0.00230 0.00167 -0.01781 D9 -0.02347 0.00084 0.00000 0.03881 0.03944 0.01597 D10 3.11613 0.00063 0.00000 0.02291 0.02281 3.13894 D11 -2.80911 -0.00028 0.00000 -0.06506 -0.06487 -2.87398 D12 0.09832 -0.00069 0.00000 -0.05970 -0.05951 0.03881 D13 1.82705 -0.00087 0.00000 -0.06738 -0.06719 1.75986 D14 -1.39064 -0.00040 0.00000 -0.06022 -0.06003 -1.45067 D15 0.33450 -0.00009 0.00000 -0.04903 -0.04922 0.28528 D16 -3.04125 -0.00050 0.00000 -0.04367 -0.04386 -3.08511 D17 -1.31252 -0.00068 0.00000 -0.05135 -0.05154 -1.36406 D18 1.75298 -0.00021 0.00000 -0.04419 -0.04438 1.70859 D19 -0.56109 0.00037 0.00000 -0.00051 -0.00051 -0.56160 D20 -3.01618 -0.00029 0.00000 -0.00776 -0.00774 -3.02392 D21 3.09899 0.00015 0.00000 0.00217 0.00220 3.10119 Item Value Threshold Converged? Maximum Force 0.006360 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.139030 0.001800 NO RMS Displacement 0.035175 0.001200 NO Predicted change in Energy=-7.866630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031892 0.002438 0.007598 2 6 0 0.179073 -0.023175 1.494753 3 6 0 1.348248 -0.006568 2.151353 4 6 0 1.458480 -0.033360 3.600983 5 1 0 2.378252 0.223541 4.091257 6 1 0 0.573092 -0.104730 4.211655 7 1 0 2.293556 0.011348 1.611664 8 1 0 -0.752150 -0.043501 2.062839 9 1 0 -0.452026 0.931635 -0.324073 10 1 0 1.000608 -0.079324 -0.495231 11 1 0 -0.609670 -0.820024 -0.337053 12 35 0 2.000901 -2.376530 3.969374 13 6 0 1.132424 2.366083 4.020989 14 7 0 0.944857 3.501139 4.269690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494639 0.000000 3 C 2.515663 1.341034 0.000000 4 C 3.866374 2.464384 1.454061 0.000000 5 H 4.714930 3.411611 2.208412 1.073474 0.000000 6 H 4.240104 2.746536 2.203485 1.077927 1.838712 7 H 2.772766 2.117995 1.088666 2.157948 2.490097 8 H 2.200192 1.091014 2.102587 2.693117 3.739681 9 H 1.098903 2.148971 3.201398 4.470717 5.292165 10 H 1.094502 2.153627 2.670310 4.121981 4.798489 11 H 1.098558 2.147695 3.269146 4.517101 5.443035 12 Br 5.023162 3.870541 3.057430 2.433183 2.630137 13 C 4.785947 3.605455 3.028463 2.457650 2.479418 14 N 5.589260 4.550548 4.117533 3.633684 3.581775 6 7 8 9 10 6 H 0.000000 7 H 3.119844 0.000000 8 H 2.525357 3.079431 0.000000 9 H 4.764216 3.483135 2.595826 0.000000 10 H 4.726330 2.473649 3.101156 1.778054 0.000000 11 H 4.754084 3.594078 2.526414 1.758786 1.779509 12 Br 2.694145 3.368443 4.081323 5.949327 5.119613 13 C 2.540496 3.563405 3.632089 4.842281 5.137473 14 N 3.625447 4.589415 4.507161 5.445759 5.960477 11 12 13 14 11 H 0.000000 12 Br 5.270968 0.000000 13 C 5.672627 4.821752 0.000000 14 N 6.504696 5.979332 1.177024 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.791298 2.929015 0.037779 2 6 0 -1.301058 1.577862 -0.372094 3 6 0 -0.787894 0.661401 0.461654 4 6 0 -0.318056 -0.645669 0.031405 5 1 0 -0.144472 -1.432723 0.740461 6 1 0 -0.337181 -0.912929 -1.012690 7 1 0 -0.682247 0.868483 1.525209 8 1 0 -1.392300 1.342523 -1.433509 9 1 0 -2.875419 3.018326 -0.118079 10 1 0 -1.577305 3.133374 1.091524 11 1 0 -1.325823 3.716190 -0.570923 12 35 0 2.084587 -0.265615 -0.025552 13 6 0 -2.484213 -1.806425 0.010071 14 7 0 -3.504381 -2.390544 -0.048653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5970854 0.7433965 0.5196642 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9502720570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.791298 2.929015 0.037779 2 C 2 1.9255 1.100 -1.301058 1.577862 -0.372094 3 C 3 1.9255 1.100 -0.787894 0.661401 0.461654 4 C 4 1.9255 1.100 -0.318056 -0.645669 0.031405 5 H 5 1.4430 1.100 -0.144472 -1.432723 0.740461 6 H 6 1.4430 1.100 -0.337181 -0.912929 -1.012690 7 H 7 1.4430 1.100 -0.682247 0.868483 1.525209 8 H 8 1.4430 1.100 -1.392300 1.342523 -1.433509 9 H 9 1.4430 1.100 -2.875419 3.018326 -0.118079 10 H 10 1.4430 1.100 -1.577305 3.133374 1.091524 11 H 11 1.4430 1.100 -1.325823 3.716190 -0.570923 12 Br 12 2.0945 1.100 2.084587 -0.265615 -0.025552 13 C 13 1.9255 1.100 -2.484213 -1.806425 0.010071 14 N 14 1.8300 1.100 -3.504381 -2.390544 -0.048653 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999962 -0.001802 0.000806 0.008529 Ang= -1.00 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= 6687147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1493 1354. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 887 877. Error on total polarization charges = 0.00990 SCF Done: E(RB3LYP) = -2821.26131508 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0064 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 0.000256255 -0.000657171 -0.001522822 2 6 -0.001759683 -0.000137123 -0.002039461 3 6 0.002503611 -0.000486649 0.002265010 4 6 -0.001824501 0.000108601 0.001773431 5 1 0.000287749 -0.000081159 0.000023247 6 1 0.000487163 0.000613077 0.000303688 7 1 -0.001245145 0.000620435 -0.002194036 8 1 0.001017709 0.000216520 0.001436263 9 1 -0.000142816 0.000006847 -0.000046595 10 1 -0.000008757 0.000419874 -0.000540983 11 1 0.000347286 0.000107891 -0.000053303 12 35 -0.000060989 -0.000232808 0.000205039 13 6 0.000012061 -0.000390993 0.000850328 14 7 0.000130057 -0.000107341 -0.000459805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503611 RMS 0.000984941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002806646 RMS 0.000790554 Search for a saddle point. Step number 14 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03154 -0.00440 0.00285 0.01834 0.01932 Eigenvalues --- 0.02373 0.02963 0.03222 0.05613 0.06370 Eigenvalues --- 0.06947 0.06976 0.07865 0.08214 0.11711 Eigenvalues --- 0.13433 0.15631 0.15955 0.16010 0.16070 Eigenvalues --- 0.19146 0.21798 0.22719 0.23191 0.29295 Eigenvalues --- 0.31009 0.33795 0.33825 0.33977 0.34007 Eigenvalues --- 0.34121 0.34138 0.34344 0.40445 1.17797 Eigenvalues --- 2.16536 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 R13 1 0.57474 -0.51173 0.30189 0.25389 0.20662 D16 R14 A18 D12 A19 1 -0.20154 0.17878 0.17130 -0.15354 0.14796 RFO step: Lambda0=7.187160323D-06 Lambda=-4.67809555D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12399832 RMS(Int)= 0.02515058 Iteration 2 RMS(Cart)= 0.03983575 RMS(Int)= 0.00085463 Iteration 3 RMS(Cart)= 0.00098806 RMS(Int)= 0.00032391 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00032391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82446 0.00210 0.00000 0.01425 0.01425 2.83871 R2 2.07663 0.00008 0.00000 -0.00007 -0.00007 2.07655 R3 2.06831 0.00021 0.00000 0.00096 0.00096 2.06927 R4 2.07597 -0.00026 0.00000 0.00061 0.00061 2.07658 R5 2.53419 0.00161 0.00000 0.01524 0.01524 2.54942 R6 2.06172 -0.00012 0.00000 -0.00052 -0.00052 2.06120 R7 2.74778 0.00261 0.00000 0.02401 0.02401 2.77179 R8 2.05728 0.00002 0.00000 0.00004 0.00004 2.05732 R9 2.02857 0.00027 0.00000 -0.00015 0.00004 2.02861 R10 2.03699 -0.00016 0.00000 0.00001 -0.00009 2.03689 R11 4.59805 0.00024 0.00000 -0.07575 -0.07575 4.52230 R12 4.64429 0.00004 0.00000 0.04282 0.04287 4.68716 R13 4.68542 -0.00018 0.00000 -0.00457 -0.00491 4.68051 R14 4.80084 -0.00034 0.00000 0.02354 0.02379 4.82463 R15 2.22425 -0.00022 0.00000 0.00077 0.00077 2.22502 A1 1.93710 -0.00015 0.00000 -0.00124 -0.00124 1.93585 A2 1.94838 0.00070 0.00000 0.00600 0.00599 1.95438 A3 1.93568 0.00008 0.00000 0.00180 0.00179 1.93747 A4 1.89047 -0.00037 0.00000 -0.00213 -0.00213 1.88834 A5 1.85583 -0.00005 0.00000 -0.00196 -0.00196 1.85387 A6 1.89318 -0.00026 0.00000 -0.00297 -0.00298 1.89020 A7 2.18073 0.00048 0.00000 0.00248 0.00248 2.18320 A8 2.02012 0.00157 0.00000 0.03323 0.03323 2.05335 A9 2.08225 -0.00205 0.00000 -0.03577 -0.03577 2.04647 A10 2.15795 0.00041 0.00000 0.00731 0.00729 2.16525 A11 2.11124 -0.00281 0.00000 -0.05154 -0.05156 2.05969 A12 2.01385 0.00240 0.00000 0.04404 0.04402 2.05787 A13 2.11282 -0.00047 0.00000 -0.01491 -0.01615 2.09667 A14 2.09873 0.00071 0.00000 0.00935 0.00800 2.10673 A15 1.75746 0.00020 0.00000 0.04132 0.04133 1.79880 A16 1.71361 0.00026 0.00000 -0.05185 -0.05181 1.66180 A17 2.04978 -0.00025 0.00000 -0.01254 -0.01361 2.03617 A18 1.54110 -0.00004 0.00000 0.03264 0.03281 1.57391 A19 1.60438 -0.00022 0.00000 0.00489 0.00470 1.60907 A20 2.80504 -0.00046 0.00000 0.01112 0.01114 2.81618 A21 0.74965 0.00001 0.00000 -0.00478 -0.00505 0.74460 A22 2.70786 -0.00002 0.00000 -0.00366 -0.00360 2.70426 A23 2.66150 0.00009 0.00000 0.00427 0.00424 2.66573 A24 3.17896 -0.00009 0.00000 0.00433 0.00430 3.18325 A25 3.09920 0.00007 0.00000 0.00656 0.00663 3.10583 D1 -1.99655 -0.00027 0.00000 0.01363 0.01367 -1.98288 D2 1.13038 -0.00022 0.00000 0.00860 0.00857 1.13894 D3 0.11438 -0.00037 0.00000 0.01416 0.01419 0.12856 D4 -3.04189 -0.00032 0.00000 0.00912 0.00909 -3.03280 D5 2.22776 -0.00016 0.00000 0.01572 0.01576 2.24353 D6 -0.92850 -0.00011 0.00000 0.01069 0.01066 -0.91784 D7 -3.14078 -0.00008 0.00000 0.00383 0.00368 -3.13710 D8 -0.01781 -0.00001 0.00000 -0.00840 -0.00814 -0.02595 D9 0.01597 -0.00016 0.00000 0.00848 0.00822 0.02419 D10 3.13894 -0.00008 0.00000 -0.00375 -0.00359 3.13534 D11 -2.87398 -0.00028 0.00000 -0.21260 -0.21319 -3.08718 D12 0.03881 -0.00030 0.00000 -0.30752 -0.30776 -0.26895 D13 1.75986 -0.00024 0.00000 -0.27352 -0.27347 1.48639 D14 -1.45067 -0.00032 0.00000 -0.26957 -0.26920 -1.71987 D15 0.28528 -0.00030 0.00000 -0.20007 -0.20046 0.08482 D16 -3.08511 -0.00032 0.00000 -0.29499 -0.29503 2.90305 D17 -1.36406 -0.00026 0.00000 -0.26100 -0.26073 -1.62479 D18 1.70859 -0.00034 0.00000 -0.25704 -0.25646 1.45213 D19 -0.56160 -0.00004 0.00000 -0.00112 -0.00156 -0.56315 D20 -3.02392 -0.00025 0.00000 0.00151 0.00153 -3.02239 D21 3.10119 0.00018 0.00000 -0.01078 -0.01079 3.09040 Item Value Threshold Converged? Maximum Force 0.002807 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.588193 0.001800 NO RMS Displacement 0.160916 0.001200 NO Predicted change in Energy=-2.219297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036310 -0.024628 -0.015420 2 6 0 0.173873 -0.123894 1.477150 3 6 0 1.317698 0.071688 2.165243 4 6 0 1.427592 -0.036413 3.623889 5 1 0 2.358705 0.181357 4.111737 6 1 0 0.545707 -0.038572 4.243644 7 1 0 2.221375 0.297014 1.601475 8 1 0 -0.722704 -0.354760 2.053836 9 1 0 -0.603453 0.823978 -0.294840 10 1 0 1.005736 0.101024 -0.508847 11 1 0 -0.446684 -0.921736 -0.427064 12 35 0 1.786579 -2.377381 3.967280 13 6 0 1.265424 2.402781 4.043542 14 7 0 1.161380 3.548512 4.294173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502179 0.000000 3 C 2.531111 1.349097 0.000000 4 C 3.896200 2.487560 1.466769 0.000000 5 H 4.740187 3.436236 2.210104 1.073494 0.000000 6 H 4.289442 2.792675 2.219883 1.077878 1.831046 7 H 2.737209 2.094012 1.088686 2.198049 2.516674 8 H 2.228657 1.090741 2.087465 2.681452 3.743989 9 H 1.098865 2.154680 3.210728 4.496871 5.348389 10 H 1.095009 2.164894 2.692385 4.156483 4.815264 11 H 1.098880 2.155846 3.289376 4.550486 5.448645 12 Br 4.945785 3.725557 3.076545 2.393099 2.625897 13 C 4.886533 3.763235 2.994116 2.480337 2.476820 14 N 5.710140 4.732584 4.079838 3.656752 3.578352 6 7 8 9 10 6 H 0.000000 7 H 3.146671 0.000000 8 H 2.550314 3.049105 0.000000 9 H 4.760505 3.442870 2.630575 0.000000 10 H 4.776744 2.443287 3.124514 1.777062 0.000000 11 H 4.855959 3.566351 2.559788 1.757719 1.778271 12 Br 2.661985 3.597008 3.748168 5.841800 5.175704 13 C 2.553084 3.363300 3.938986 4.980650 5.107814 14 N 3.639887 4.352752 4.878976 5.621100 5.914254 11 12 13 14 11 H 0.000000 12 Br 5.139710 0.000000 13 C 5.828382 4.809092 0.000000 14 N 6.697691 5.967742 1.177430 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.564876 3.044927 0.039843 2 6 0 -1.063582 1.691682 -0.377259 3 6 0 -0.836041 0.657471 0.458620 4 6 0 -0.340761 -0.653958 0.027038 5 1 0 -0.229204 -1.449027 0.739646 6 1 0 -0.364562 -0.936306 -1.012931 7 1 0 -1.004314 0.813598 1.522831 8 1 0 -0.885319 1.523457 -1.440104 9 1 0 -2.570361 3.231823 -0.362121 10 1 0 -1.607475 3.148303 1.129129 11 1 0 -0.922252 3.842801 -0.357609 12 35 0 2.032423 -0.348772 -0.015216 13 6 0 -2.572121 -1.736403 -0.010552 14 7 0 -3.612433 -2.284278 -0.073205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5483444 0.7641426 0.5242830 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 396.1117887939 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.564876 3.044927 0.039843 2 C 2 1.9255 1.100 -1.063582 1.691682 -0.377259 3 C 3 1.9255 1.100 -0.836041 0.657471 0.458620 4 C 4 1.9255 1.100 -0.340761 -0.653958 0.027038 5 H 5 1.4430 1.100 -0.229204 -1.449027 0.739646 6 H 6 1.4430 1.100 -0.364562 -0.936306 -1.012931 7 H 7 1.4430 1.100 -1.004314 0.813598 1.522831 8 H 8 1.4430 1.100 -0.885319 1.523457 -1.440104 9 H 9 1.4430 1.100 -2.570361 3.231823 -0.362121 10 H 10 1.4430 1.100 -1.607475 3.148303 1.129129 11 H 11 1.4430 1.100 -0.922252 3.842801 -0.357609 12 Br 12 2.0945 1.100 2.032423 -0.348772 -0.015216 13 C 13 1.9255 1.100 -2.572121 -1.736403 -0.010552 14 N 14 1.8300 1.100 -3.612433 -2.284278 -0.073205 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.57D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999651 -0.003548 0.006352 0.025415 Ang= -3.03 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= 6786048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 704. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1042 704. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-13 for 965 921. Error on total polarization charges = 0.00989 SCF Done: E(RB3LYP) = -2821.26088381 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0065 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 -0.001091985 -0.001388631 0.002649323 2 6 0.005182048 0.003213946 0.005222159 3 6 -0.005796964 -0.002456802 -0.003608597 4 6 0.000869205 -0.001227726 -0.005468464 5 1 0.000290916 0.000875416 0.000033967 6 1 -0.000352363 -0.000362765 -0.001076299 7 1 0.002269888 -0.000515132 0.003235643 8 1 -0.001815847 -0.000372439 -0.002436563 9 1 -0.000106260 0.000075980 0.000141825 10 1 0.000038572 0.000410796 0.000682363 11 1 0.000540152 0.000239059 0.000346725 12 35 0.000180621 0.000522770 0.000015501 13 6 -0.000342915 0.001333202 0.000677246 14 7 0.000134930 -0.000347674 -0.000414830 ------------------------------------------------------------------- Cartesian Forces: Max 0.005796964 RMS 0.002132865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006204801 RMS 0.001581724 Search for a saddle point. Step number 15 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03170 0.00104 0.00265 0.01821 0.01917 Eigenvalues --- 0.02372 0.02951 0.03226 0.05612 0.06369 Eigenvalues --- 0.06947 0.06973 0.07871 0.08165 0.11896 Eigenvalues --- 0.13440 0.15659 0.15952 0.16011 0.16071 Eigenvalues --- 0.19145 0.21811 0.22723 0.23191 0.29351 Eigenvalues --- 0.31122 0.33786 0.33826 0.33978 0.34009 Eigenvalues --- 0.34116 0.34138 0.34344 0.40664 1.17798 Eigenvalues --- 2.16464 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 0.57610 -0.51378 0.28644 0.23715 -0.21731 R13 R14 A18 D12 A19 1 0.20286 0.18627 0.17318 -0.16801 0.14646 RFO step: Lambda0=3.960558781D-05 Lambda=-1.08062687D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05944444 RMS(Int)= 0.00188270 Iteration 2 RMS(Cart)= 0.00247151 RMS(Int)= 0.00009646 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00009643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83871 -0.00379 0.00000 -0.00832 -0.00832 2.83038 R2 2.07655 0.00009 0.00000 -0.00057 -0.00057 2.07599 R3 2.06927 -0.00023 0.00000 -0.00043 -0.00043 2.06883 R4 2.07658 -0.00056 0.00000 -0.00062 -0.00062 2.07596 R5 2.54942 -0.00600 0.00000 -0.01157 -0.01157 2.53785 R6 2.06120 0.00029 0.00000 0.00047 0.00047 2.06167 R7 2.77179 -0.00620 0.00000 -0.01547 -0.01547 2.75633 R8 2.05732 0.00010 0.00000 0.00020 0.00020 2.05752 R9 2.02861 0.00033 0.00000 0.00058 0.00062 2.02923 R10 2.03689 -0.00033 0.00000 -0.00040 -0.00040 2.03649 R11 4.52230 -0.00048 0.00000 0.04984 0.04984 4.57214 R12 4.68716 0.00062 0.00000 -0.03464 -0.03465 4.65251 R13 4.68051 0.00012 0.00000 -0.01019 -0.01025 4.67026 R14 4.82463 0.00032 0.00000 0.00007 0.00011 4.82474 R15 2.22502 -0.00044 0.00000 -0.00080 -0.00080 2.22422 A1 1.93585 -0.00006 0.00000 0.00111 0.00111 1.93696 A2 1.95438 -0.00087 0.00000 -0.00384 -0.00385 1.95053 A3 1.93747 0.00000 0.00000 -0.00084 -0.00084 1.93663 A4 1.88834 0.00027 0.00000 0.00156 0.00156 1.88990 A5 1.85387 0.00029 0.00000 0.00219 0.00219 1.85606 A6 1.89020 0.00046 0.00000 0.00018 0.00017 1.89037 A7 2.18320 -0.00079 0.00000 -0.00220 -0.00221 2.18099 A8 2.05335 -0.00274 0.00000 -0.01976 -0.01977 2.03358 A9 2.04647 0.00354 0.00000 0.02212 0.02211 2.06858 A10 2.16525 -0.00114 0.00000 -0.00424 -0.00425 2.16099 A11 2.05969 0.00461 0.00000 0.02933 0.02933 2.08901 A12 2.05787 -0.00347 0.00000 -0.02486 -0.02487 2.03299 A13 2.09667 0.00032 0.00000 0.00883 0.00847 2.10514 A14 2.10673 -0.00115 0.00000 -0.00411 -0.00450 2.10223 A15 1.79880 0.00042 0.00000 -0.01784 -0.01786 1.78094 A16 1.66180 -0.00020 0.00000 0.01838 0.01836 1.68016 A17 2.03617 0.00061 0.00000 0.00929 0.00893 2.04511 A18 1.57391 0.00003 0.00000 -0.01824 -0.01817 1.55575 A19 1.60907 0.00032 0.00000 -0.00745 -0.00750 1.60157 A20 2.81618 -0.00022 0.00000 -0.00201 -0.00205 2.81414 A21 0.74460 0.00011 0.00000 0.00302 0.00294 0.74754 A22 2.70426 0.00001 0.00000 -0.00155 -0.00151 2.70274 A23 2.66573 0.00018 0.00000 -0.00153 -0.00150 2.66423 A24 3.18325 -0.00010 0.00000 -0.00050 -0.00046 3.18280 A25 3.10583 -0.00001 0.00000 -0.00134 -0.00127 3.10456 D1 -1.98288 -0.00022 0.00000 -0.08638 -0.08633 -2.06922 D2 1.13894 0.00010 0.00000 -0.07589 -0.07593 1.06301 D3 0.12856 -0.00052 0.00000 -0.08625 -0.08621 0.04235 D4 -3.03280 -0.00021 0.00000 -0.07576 -0.07581 -3.10861 D5 2.24353 -0.00054 0.00000 -0.08928 -0.08924 2.15429 D6 -0.91784 -0.00023 0.00000 -0.07879 -0.07883 -0.99667 D7 -3.13710 -0.00019 0.00000 -0.00020 -0.00022 -3.13732 D8 -0.02595 0.00003 0.00000 0.00879 0.00894 -0.01700 D9 0.02419 -0.00044 0.00000 -0.01022 -0.01038 0.01381 D10 3.13534 -0.00022 0.00000 -0.00124 -0.00121 3.13413 D11 -3.08718 0.00100 0.00000 0.09152 0.09137 -2.99581 D12 -0.26895 0.00034 0.00000 0.14365 0.14359 -0.12536 D13 1.48639 0.00060 0.00000 0.12163 0.12163 1.60803 D14 -1.71987 0.00057 0.00000 0.11413 0.11417 -1.60570 D15 0.08482 0.00065 0.00000 0.08167 0.08161 0.16643 D16 2.90305 -0.00001 0.00000 0.13380 0.13383 3.03688 D17 -1.62479 0.00025 0.00000 0.11178 0.11187 -1.51292 D18 1.45213 0.00022 0.00000 0.10428 0.10441 1.55654 D19 -0.56315 0.00050 0.00000 0.00107 0.00104 -0.56211 D20 -3.02239 -0.00019 0.00000 0.00014 0.00017 -3.02222 D21 3.09040 0.00008 0.00000 0.00119 0.00123 3.09163 Item Value Threshold Converged? Maximum Force 0.006205 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.266986 0.001800 NO RMS Displacement 0.059584 0.001200 NO Predicted change in Energy=-6.028848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034368 -0.007995 -0.000858 2 6 0 0.171732 -0.073276 1.489176 3 6 0 1.329372 0.037532 2.160867 4 6 0 1.434972 -0.034977 3.613815 5 1 0 2.361559 0.191979 4.106789 6 1 0 0.547920 -0.069367 4.224814 7 1 0 2.260458 0.170958 1.612460 8 1 0 -0.748925 -0.213477 2.057497 9 1 0 -0.600209 0.837139 -0.300700 10 1 0 1.005976 0.100292 -0.493597 11 1 0 -0.451381 -0.912897 -0.390741 12 35 0 1.863303 -2.389162 3.971853 13 6 0 1.223739 2.384142 4.019649 14 7 0 1.094655 3.528078 4.264776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497775 0.000000 3 C 2.520349 1.342973 0.000000 4 C 3.876633 2.472111 1.458585 0.000000 5 H 4.725311 3.423098 2.208139 1.073823 0.000000 6 H 4.257206 2.761385 2.209519 1.077666 1.836170 7 H 2.755049 2.106567 1.088794 2.174686 2.496465 8 H 2.211921 1.090988 2.095951 2.687638 3.746880 9 H 1.098565 2.151373 3.228308 4.497331 5.349230 10 H 1.094780 2.158120 2.674828 4.131970 4.796828 11 H 1.098549 2.151122 3.253475 4.512820 5.418594 12 Br 4.979697 3.793207 3.074669 2.419472 2.632253 13 C 4.827152 3.680885 2.995465 2.462002 2.471398 14 N 5.641245 4.639557 4.082333 3.637984 3.572053 6 7 8 9 10 6 H 0.000000 7 H 3.132880 0.000000 8 H 2.529790 3.066306 0.000000 9 H 4.756073 3.505338 2.585924 0.000000 10 H 4.743628 2.452386 3.112268 1.777635 0.000000 11 H 4.797238 3.541416 2.563511 1.758660 1.777927 12 Br 2.678744 3.504094 3.901551 5.893438 5.183882 13 C 2.553142 3.430383 3.806451 4.938160 5.062883 14 N 3.638974 4.434426 4.719121 5.563928 5.865125 11 12 13 14 11 H 0.000000 12 Br 5.154546 0.000000 13 C 5.755696 4.816197 0.000000 14 N 6.617124 5.974140 1.177005 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.678634 2.983208 0.042003 2 6 0 -1.178788 1.635516 -0.378960 3 6 0 -0.822417 0.650072 0.460967 4 6 0 -0.333532 -0.652535 0.023160 5 1 0 -0.189325 -1.448228 0.729682 6 1 0 -0.346817 -0.918029 -1.021205 7 1 0 -0.873852 0.813005 1.536272 8 1 0 -1.113119 1.453975 -1.452732 9 1 0 -2.699624 3.156213 -0.324730 10 1 0 -1.681784 3.092790 1.131280 11 1 0 -1.057585 3.783215 -0.383551 12 35 0 2.060489 -0.305050 -0.018807 13 6 0 -2.527976 -1.768428 -0.002431 14 7 0 -3.558136 -2.334740 -0.060741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5770653 0.7533025 0.5224604 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.5295905034 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.678634 2.983208 0.042003 2 C 2 1.9255 1.100 -1.178788 1.635516 -0.378960 3 C 3 1.9255 1.100 -0.822417 0.650072 0.460967 4 C 4 1.9255 1.100 -0.333532 -0.652535 0.023160 5 H 5 1.4430 1.100 -0.189325 -1.448228 0.729682 6 H 6 1.4430 1.100 -0.346817 -0.918029 -1.021205 7 H 7 1.4430 1.100 -0.873852 0.813005 1.536272 8 H 8 1.4430 1.100 -1.113119 1.453975 -1.452732 9 H 9 1.4430 1.100 -2.699624 3.156213 -0.324730 10 H 10 1.4430 1.100 -1.681784 3.092790 1.131280 11 H 11 1.4430 1.100 -1.057585 3.783215 -0.383551 12 Br 12 2.0945 1.100 2.060489 -0.305050 -0.018807 13 C 13 1.9255 1.100 -2.527976 -1.768428 -0.002431 14 N 14 1.8300 1.100 -3.558136 -2.334740 -0.060741 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999915 0.000850 -0.002389 -0.012820 Ang= 1.50 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= 6732012. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 774 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1075 721. Error on total polarization charges = 0.00993 SCF Done: E(RB3LYP) = -2821.26152828 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0064 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 0.000019820 -0.000403419 0.000357580 2 6 -0.000065716 0.000830378 -0.000030658 3 6 0.000246056 -0.000946999 0.000421085 4 6 -0.000046669 0.000295409 -0.001168173 5 1 -0.000051169 0.000052642 -0.000041453 6 1 -0.000042366 0.000080324 -0.000151285 7 1 0.000110726 -0.000060973 0.000200739 8 1 -0.000141823 -0.000015211 -0.000180684 9 1 -0.000116557 0.000025896 0.000033274 10 1 -0.000010181 0.000154799 0.000025043 11 1 0.000039772 0.000010376 0.000034435 12 35 0.000155861 0.000002764 0.000025059 13 6 -0.000204298 -0.000100083 0.000895450 14 7 0.000106544 0.000074097 -0.000420411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168173 RMS 0.000339364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887729 RMS 0.000196002 Search for a saddle point. Step number 16 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03165 0.00193 0.00257 0.01798 0.01917 Eigenvalues --- 0.02369 0.02959 0.03223 0.05612 0.06370 Eigenvalues --- 0.06947 0.06970 0.07853 0.08226 0.11925 Eigenvalues --- 0.13442 0.15656 0.15968 0.16011 0.16072 Eigenvalues --- 0.19098 0.21810 0.22717 0.23188 0.29344 Eigenvalues --- 0.31086 0.33791 0.33824 0.33978 0.34009 Eigenvalues --- 0.34119 0.34138 0.34344 0.40670 1.17798 Eigenvalues --- 2.16506 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 0.57492 -0.51342 0.29330 0.24360 -0.21258 R13 R14 A18 D12 A19 1 0.20483 0.18389 0.17284 -0.16289 0.14646 RFO step: Lambda0=6.632719404D-07 Lambda=-1.04701809D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03680464 RMS(Int)= 0.00070512 Iteration 2 RMS(Cart)= 0.00092017 RMS(Int)= 0.00002131 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83038 -0.00045 0.00000 -0.00136 -0.00136 2.82903 R2 2.07599 0.00007 0.00000 -0.00010 -0.00010 2.07589 R3 2.06883 -0.00000 0.00000 -0.00003 -0.00003 2.06880 R4 2.07596 -0.00003 0.00000 0.00032 0.00032 2.07627 R5 2.53785 0.00006 0.00000 0.00379 0.00379 2.54164 R6 2.06167 0.00003 0.00000 0.00004 0.00004 2.06171 R7 2.75633 -0.00089 0.00000 -0.00366 -0.00366 2.75267 R8 2.05752 -0.00001 0.00000 -0.00004 -0.00004 2.05748 R9 2.02923 -0.00006 0.00000 -0.00050 -0.00048 2.02875 R10 2.03649 0.00003 0.00000 0.00020 0.00020 2.03669 R11 4.57214 0.00002 0.00000 0.02019 0.02019 4.59233 R12 4.65251 0.00030 0.00000 -0.01025 -0.01024 4.64227 R13 4.67026 -0.00008 0.00000 0.00312 0.00309 4.67336 R14 4.82474 -0.00017 0.00000 -0.01107 -0.01106 4.81368 R15 2.22422 -0.00002 0.00000 -0.00018 -0.00018 2.22404 A1 1.93696 -0.00008 0.00000 -0.00041 -0.00041 1.93655 A2 1.95053 0.00000 0.00000 0.00034 0.00034 1.95087 A3 1.93663 -0.00001 0.00000 -0.00070 -0.00070 1.93593 A4 1.88990 0.00001 0.00000 0.00056 0.00056 1.89046 A5 1.85606 0.00002 0.00000 -0.00025 -0.00025 1.85581 A6 1.89037 0.00006 0.00000 0.00047 0.00047 1.89084 A7 2.18099 0.00012 0.00000 0.00132 0.00131 2.18230 A8 2.03358 -0.00030 0.00000 -0.00167 -0.00169 2.03189 A9 2.06858 0.00018 0.00000 0.00043 0.00042 2.06900 A10 2.16099 -0.00026 0.00000 -0.00248 -0.00248 2.15851 A11 2.08901 0.00037 0.00000 0.00320 0.00320 2.09221 A12 2.03299 -0.00011 0.00000 -0.00060 -0.00061 2.03239 A13 2.10514 0.00008 0.00000 0.00393 0.00384 2.10898 A14 2.10223 -0.00015 0.00000 -0.00099 -0.00107 2.10115 A15 1.78094 -0.00013 0.00000 -0.01133 -0.01133 1.76961 A16 1.68016 0.00050 0.00000 0.01530 0.01530 1.69546 A17 2.04511 0.00009 0.00000 0.00252 0.00245 2.04756 A18 1.55575 -0.00008 0.00000 -0.00871 -0.00870 1.54705 A19 1.60157 0.00016 0.00000 -0.00019 -0.00019 1.60138 A20 2.81414 -0.00037 0.00000 -0.00389 -0.00389 2.81025 A21 0.74754 0.00004 0.00000 0.00133 0.00131 0.74885 A22 2.70274 0.00005 0.00000 0.00130 0.00130 2.70405 A23 2.66423 0.00010 0.00000 -0.00225 -0.00226 2.66198 A24 3.18280 -0.00012 0.00000 -0.00052 -0.00053 3.18227 A25 3.10456 0.00004 0.00000 -0.00244 -0.00242 3.10214 D1 -2.06922 -0.00014 0.00000 -0.04207 -0.04206 -2.11128 D2 1.06301 -0.00002 0.00000 -0.03182 -0.03182 1.03119 D3 0.04235 -0.00018 0.00000 -0.04140 -0.04140 0.00095 D4 -3.10861 -0.00006 0.00000 -0.03115 -0.03116 -3.13977 D5 2.15429 -0.00011 0.00000 -0.04104 -0.04104 2.11325 D6 -0.99667 0.00001 0.00000 -0.03080 -0.03080 -1.02747 D7 -3.13732 0.00004 0.00000 0.00691 0.00691 -3.13041 D8 -0.01700 0.00013 0.00000 0.01443 0.01444 -0.00256 D9 0.01381 -0.00008 0.00000 -0.00351 -0.00352 0.01029 D10 3.13413 0.00001 0.00000 0.00401 0.00401 3.13814 D11 -2.99581 0.00007 0.00000 0.05551 0.05547 -2.94034 D12 -0.12536 0.00017 0.00000 0.07951 0.07950 -0.04586 D13 1.60803 0.00023 0.00000 0.07183 0.07183 1.67986 D14 -1.60570 0.00016 0.00000 0.07177 0.07180 -1.53390 D15 0.16643 -0.00002 0.00000 0.04816 0.04813 0.21456 D16 3.03688 0.00008 0.00000 0.07216 0.07216 3.10904 D17 -1.51292 0.00014 0.00000 0.06448 0.06449 -1.44843 D18 1.55654 0.00007 0.00000 0.06442 0.06446 1.62100 D19 -0.56211 0.00009 0.00000 -0.00009 -0.00012 -0.56223 D20 -3.02222 -0.00027 0.00000 0.00170 0.00170 -3.02051 D21 3.09163 0.00013 0.00000 0.00244 0.00244 3.09407 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.173019 0.001800 NO RMS Displacement 0.036843 0.001200 NO Predicted change in Energy=-5.439251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032968 -0.003395 0.000493 2 6 0 0.173053 -0.040383 1.490522 3 6 0 1.339187 0.017961 2.158128 4 6 0 1.441991 -0.033962 3.610217 5 1 0 2.365856 0.198573 4.105141 6 1 0 0.553427 -0.081391 4.218321 7 1 0 2.275601 0.096281 1.608198 8 1 0 -0.751999 -0.121919 2.063177 9 1 0 -0.587675 0.846383 -0.314800 10 1 0 1.004860 0.077146 -0.496943 11 1 0 -0.470490 -0.907463 -0.368791 12 35 0 1.907225 -2.391192 3.974463 13 6 0 1.195742 2.375616 4.020224 14 7 0 1.047790 3.516716 4.267450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497057 0.000000 3 C 2.522311 1.344979 0.000000 4 C 3.875098 2.470496 1.456649 0.000000 5 H 4.725600 3.420777 2.208513 1.073568 0.000000 6 H 4.250534 2.754497 2.207190 1.077769 1.837414 7 H 2.761169 2.110268 1.088774 2.172544 2.500667 8 H 2.210178 1.091010 2.098009 2.686012 3.740769 9 H 1.098513 2.150407 3.242600 4.505587 5.355267 10 H 1.094761 2.157715 2.676692 4.131851 4.800649 11 H 1.098717 2.150122 3.242940 4.500344 5.411492 12 Br 5.000685 3.834530 3.070140 2.430155 2.633306 13 C 4.813520 3.644493 3.007743 2.456585 2.473034 14 N 5.623875 4.596677 4.095783 3.632446 3.574034 6 7 8 9 10 6 H 0.000000 7 H 3.132123 0.000000 8 H 2.520005 3.069362 0.000000 9 H 4.765718 3.529720 2.572817 0.000000 10 H 4.739477 2.459018 3.111333 1.777940 0.000000 11 H 4.772044 3.529448 2.571147 1.758586 1.778351 12 Br 2.688386 3.452888 3.984230 5.924880 5.186562 13 C 2.547291 3.489890 3.723091 4.930676 5.071903 14 N 3.632242 4.503168 4.619278 5.549994 5.876388 11 12 13 14 11 H 0.000000 12 Br 5.169027 0.000000 13 C 5.728734 4.819830 0.000000 14 N 6.585838 5.977278 1.176911 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.727906 2.962711 0.039439 2 6 0 -1.241419 1.609268 -0.376136 3 6 0 -0.809511 0.652316 0.464498 4 6 0 -0.329377 -0.651196 0.026143 5 1 0 -0.169074 -1.444346 0.731667 6 1 0 -0.343705 -0.914256 -1.018932 7 1 0 -0.795228 0.838755 1.537095 8 1 0 -1.243461 1.400404 -1.446966 9 1 0 -2.761560 3.128025 -0.293671 10 1 0 -1.691903 3.091257 1.126031 11 1 0 -1.123863 3.755670 -0.422653 12 35 0 2.072786 -0.286569 -0.021936 13 6 0 -2.507436 -1.787131 0.003342 14 7 0 -3.532117 -2.363054 -0.055505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5831023 0.7484059 0.5207535 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9926446100 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.727906 2.962711 0.039439 2 C 2 1.9255 1.100 -1.241419 1.609268 -0.376136 3 C 3 1.9255 1.100 -0.809511 0.652316 0.464498 4 C 4 1.9255 1.100 -0.329377 -0.651196 0.026143 5 H 5 1.4430 1.100 -0.169074 -1.444346 0.731667 6 H 6 1.4430 1.100 -0.343705 -0.914256 -1.018932 7 H 7 1.4430 1.100 -0.795228 0.838755 1.537095 8 H 8 1.4430 1.100 -1.243461 1.400404 -1.446966 9 H 9 1.4430 1.100 -2.761560 3.128025 -0.293671 10 H 10 1.4430 1.100 -1.691903 3.091257 1.126031 11 H 11 1.4430 1.100 -1.123863 3.755670 -0.422653 12 Br 12 2.0945 1.100 2.072786 -0.286569 -0.021936 13 C 13 1.9255 1.100 -2.507436 -1.787131 0.003342 14 N 14 1.8300 1.100 -3.532117 -2.363054 -0.055505 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999982 0.001054 -0.001525 -0.005785 Ang= 0.70 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= 6678192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 872 254. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 351. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 881 872. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26157145 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0064 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 0.000082094 0.000247184 0.000138533 2 6 0.001735645 -0.000364918 0.000843346 3 6 -0.001598339 -0.000289611 -0.000886712 4 6 -0.000513743 0.000745256 -0.000587004 5 1 0.000167752 -0.000134964 0.000014417 6 1 0.000160082 0.000250998 -0.000027561 7 1 -0.000115923 0.000075271 -0.000075396 8 1 0.000022406 0.000041177 -0.000006344 9 1 -0.000031100 0.000001425 -0.000048268 10 1 -0.000021084 -0.000019392 -0.000029200 11 1 0.000027728 0.000006759 0.000065203 12 35 0.000069332 -0.000142934 0.000104264 13 6 -0.000086510 -0.000532017 0.000933147 14 7 0.000101659 0.000115765 -0.000438426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735645 RMS 0.000490845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059324 RMS 0.000296234 Search for a saddle point. Step number 17 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03283 0.00225 0.00268 0.01725 0.01918 Eigenvalues --- 0.02363 0.02950 0.03221 0.05608 0.06345 Eigenvalues --- 0.06947 0.06967 0.07846 0.08287 0.12059 Eigenvalues --- 0.13440 0.15654 0.15967 0.16011 0.16074 Eigenvalues --- 0.18772 0.21808 0.22713 0.23162 0.29346 Eigenvalues --- 0.31089 0.33793 0.33823 0.33978 0.34009 Eigenvalues --- 0.34120 0.34139 0.34345 0.40741 1.17798 Eigenvalues --- 2.16523 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D16 D15 1 0.57282 -0.51843 0.27523 -0.23340 0.22956 R13 R14 D12 A18 A19 1 0.20370 0.19282 -0.18773 0.17571 0.14374 RFO step: Lambda0=1.016786049D-05 Lambda=-2.14989563D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00890840 RMS(Int)= 0.00003654 Iteration 2 RMS(Cart)= 0.00004340 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82903 -0.00013 0.00000 -0.00039 -0.00039 2.82864 R2 2.07589 0.00002 0.00000 0.00009 0.00009 2.07598 R3 2.06880 -0.00000 0.00000 -0.00007 -0.00007 2.06873 R4 2.07627 -0.00003 0.00000 -0.00013 -0.00013 2.07614 R5 2.54164 -0.00206 0.00000 -0.00324 -0.00324 2.53840 R6 2.06171 -0.00003 0.00000 0.00003 0.00003 2.06174 R7 2.75267 -0.00002 0.00000 0.00025 0.00025 2.75292 R8 2.05748 -0.00006 0.00000 -0.00006 -0.00006 2.05742 R9 2.02875 0.00013 0.00000 0.00038 0.00038 2.02913 R10 2.03669 -0.00005 0.00000 -0.00031 -0.00031 2.03638 R11 4.59233 0.00016 0.00000 -0.01081 -0.01081 4.58151 R12 4.64227 0.00010 0.00000 0.01163 0.01163 4.65390 R13 4.67336 -0.00015 0.00000 0.00214 0.00213 4.67549 R14 4.81368 -0.00031 0.00000 0.00154 0.00154 4.81522 R15 2.22404 0.00001 0.00000 0.00014 0.00014 2.22418 A1 1.93655 0.00009 0.00000 0.00069 0.00069 1.93724 A2 1.95087 0.00005 0.00000 -0.00013 -0.00013 1.95075 A3 1.93593 -0.00013 0.00000 -0.00054 -0.00054 1.93539 A4 1.89046 -0.00002 0.00000 0.00014 0.00014 1.89060 A5 1.85581 0.00001 0.00000 0.00000 0.00000 1.85581 A6 1.89084 -0.00000 0.00000 -0.00016 -0.00016 1.89068 A7 2.18230 -0.00008 0.00000 -0.00041 -0.00041 2.18188 A8 2.03189 0.00005 0.00000 -0.00090 -0.00090 2.03099 A9 2.06900 0.00003 0.00000 0.00132 0.00132 2.07031 A10 2.15851 0.00009 0.00000 0.00067 0.00067 2.15918 A11 2.09221 -0.00017 0.00000 -0.00066 -0.00066 2.09155 A12 2.03239 0.00008 0.00000 -0.00000 -0.00000 2.03238 A13 2.10898 -0.00006 0.00000 -0.00141 -0.00143 2.10755 A14 2.10115 0.00011 0.00000 0.00012 0.00010 2.10125 A15 1.76961 -0.00009 0.00000 0.00304 0.00304 1.77265 A16 1.69546 0.00055 0.00000 -0.00150 -0.00151 1.69395 A17 2.04756 -0.00000 0.00000 -0.00121 -0.00124 2.04632 A18 1.54705 -0.00012 0.00000 0.00379 0.00379 1.55084 A19 1.60138 -0.00002 0.00000 0.00345 0.00345 1.60483 A20 2.81025 -0.00046 0.00000 -0.00147 -0.00147 2.80877 A21 0.74885 0.00005 0.00000 -0.00058 -0.00058 0.74826 A22 2.70405 0.00002 0.00000 0.00088 0.00088 2.70493 A23 2.66198 0.00009 0.00000 0.00092 0.00092 2.66290 A24 3.18227 -0.00010 0.00000 -0.00056 -0.00056 3.18171 A25 3.10214 0.00006 0.00000 0.00023 0.00023 3.10237 D1 -2.11128 -0.00000 0.00000 0.00301 0.00301 -2.10827 D2 1.03119 -0.00007 0.00000 0.00161 0.00161 1.03280 D3 0.00095 0.00007 0.00000 0.00358 0.00358 0.00454 D4 -3.13977 0.00000 0.00000 0.00219 0.00219 -3.13758 D5 2.11325 0.00001 0.00000 0.00291 0.00291 2.11616 D6 -1.02747 -0.00005 0.00000 0.00152 0.00152 -1.02595 D7 -3.13041 -0.00008 0.00000 -0.00233 -0.00233 -3.13275 D8 -0.00256 -0.00009 0.00000 -0.00181 -0.00181 -0.00437 D9 0.01029 -0.00002 0.00000 -0.00091 -0.00091 0.00937 D10 3.13814 -0.00003 0.00000 -0.00039 -0.00039 3.13776 D11 -2.94034 -0.00023 0.00000 -0.00815 -0.00815 -2.94849 D12 -0.04586 0.00002 0.00000 -0.02025 -0.02025 -0.06611 D13 1.67986 -0.00002 0.00000 -0.01419 -0.01418 1.66568 D14 -1.53390 -0.00008 0.00000 -0.01407 -0.01407 -1.54797 D15 0.21456 -0.00022 0.00000 -0.00865 -0.00865 0.20590 D16 3.10904 0.00003 0.00000 -0.02076 -0.02076 3.08828 D17 -1.44843 -0.00001 0.00000 -0.01469 -0.01469 -1.46312 D18 1.62100 -0.00006 0.00000 -0.01457 -0.01457 1.60643 D19 -0.56223 0.00007 0.00000 0.00079 0.00080 -0.56143 D20 -3.02051 -0.00028 0.00000 -0.00115 -0.00115 -3.02166 D21 3.09407 0.00017 0.00000 0.00092 0.00092 3.09499 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.037867 0.001800 NO RMS Displacement 0.008910 0.001200 NO Predicted change in Energy=-5.683645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033567 -0.004497 0.000428 2 6 0 0.172977 -0.048133 1.490133 3 6 0 1.336686 0.019666 2.157622 4 6 0 1.440380 -0.036179 3.609634 5 1 0 2.364854 0.197181 4.103466 6 1 0 0.552168 -0.075945 4.218512 7 1 0 2.272056 0.109907 1.607809 8 1 0 -0.752140 -0.141958 2.060830 9 1 0 -0.593865 0.841564 -0.311568 10 1 0 1.005148 0.086158 -0.495789 11 1 0 -0.462027 -0.910967 -0.373366 12 35 0 1.895791 -2.389372 3.974264 13 6 0 1.202728 2.379950 4.023063 14 7 0 1.059215 3.521594 4.270759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496850 0.000000 3 C 2.520354 1.343263 0.000000 4 C 3.873821 2.469562 1.456780 0.000000 5 H 4.723398 3.419651 2.207929 1.073769 0.000000 6 H 4.250445 2.754743 2.207233 1.077605 1.836753 7 H 2.758186 2.108307 1.088740 2.172632 2.498906 8 H 2.209409 1.091026 2.097304 2.686470 3.742061 9 H 1.098559 2.150752 3.240284 4.503821 5.353669 10 H 1.094724 2.157413 2.674870 4.130241 4.797319 11 H 1.098646 2.149498 3.241503 4.499855 5.409369 12 Br 4.994685 3.823662 3.068591 2.424433 2.631914 13 C 4.820178 3.656735 3.011438 2.462738 2.474163 14 N 5.632140 4.610884 4.099493 3.638698 3.575528 6 7 8 9 10 6 H 0.000000 7 H 3.131824 0.000000 8 H 2.522135 3.068293 0.000000 9 H 4.762020 3.526022 2.573060 0.000000 10 H 4.738787 2.455757 3.110692 1.778038 0.000000 11 H 4.776107 3.527385 2.569213 1.758569 1.778159 12 Br 2.686433 3.462381 3.965304 5.916561 5.186798 13 C 2.548107 3.482817 3.745916 4.937956 5.071543 14 N 3.633471 4.494652 4.646117 5.559942 5.875808 11 12 13 14 11 H 0.000000 12 Br 5.162061 0.000000 13 C 5.738479 4.819663 0.000000 14 N 6.597702 5.977231 1.176988 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.712475 2.969706 0.039793 2 6 0 -1.224403 1.617343 -0.376691 3 6 0 -0.809050 0.655353 0.463792 4 6 0 -0.329100 -0.648660 0.026291 5 1 0 -0.175661 -1.442605 0.732752 6 1 0 -0.347591 -0.914184 -1.017926 7 1 0 -0.809117 0.836863 1.537295 8 1 0 -1.212646 1.415448 -1.448810 9 1 0 -2.741554 3.140113 -0.304866 10 1 0 -1.688957 3.092646 1.127337 11 1 0 -1.100411 3.762990 -0.410877 12 35 0 2.068651 -0.293148 -0.021426 13 6 0 -2.514878 -1.783067 0.002251 14 7 0 -3.541057 -2.356451 -0.056803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5796830 0.7499355 0.5211256 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.1919593506 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.712475 2.969706 0.039793 2 C 2 1.9255 1.100 -1.224403 1.617343 -0.376691 3 C 3 1.9255 1.100 -0.809050 0.655353 0.463792 4 C 4 1.9255 1.100 -0.329100 -0.648660 0.026291 5 H 5 1.4430 1.100 -0.175661 -1.442605 0.732752 6 H 6 1.4430 1.100 -0.347591 -0.914184 -1.017926 7 H 7 1.4430 1.100 -0.809117 0.836863 1.537295 8 H 8 1.4430 1.100 -1.212646 1.415448 -1.448810 9 H 9 1.4430 1.100 -2.741554 3.140113 -0.304866 10 H 10 1.4430 1.100 -1.688957 3.092646 1.127337 11 H 11 1.4430 1.100 -1.100411 3.762990 -0.410877 12 Br 12 2.0945 1.100 2.068651 -0.293148 -0.021426 13 C 13 1.9255 1.100 -2.514878 -1.783067 0.002251 14 N 14 1.8300 1.100 -3.541057 -2.356451 -0.056803 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000185 0.000321 0.001849 Ang= -0.22 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= 6669243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1120 778. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 828 353. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26157690 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0064 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 0.000039303 0.000091023 -0.000032283 2 6 0.000094214 -0.000149390 0.000017787 3 6 -0.000122572 -0.000068644 0.000003773 4 6 -0.000091913 0.000146563 -0.000457911 5 1 0.000018859 -0.000047749 -0.000033723 6 1 0.000022667 0.000128169 -0.000004703 7 1 -0.000026245 -0.000009481 -0.000039770 8 1 0.000055649 0.000034943 0.000074097 9 1 -0.000009519 -0.000010910 0.000011056 10 1 -0.000002765 0.000014672 -0.000058493 11 1 -0.000001634 -0.000013934 -0.000010440 12 35 0.000039971 0.000033446 0.000088222 13 6 -0.000114698 -0.000272331 0.000852726 14 7 0.000098682 0.000123624 -0.000410337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852726 RMS 0.000179768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416984 RMS 0.000101594 Search for a saddle point. Step number 18 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03184 0.00227 0.00269 0.01626 0.01909 Eigenvalues --- 0.02351 0.02937 0.03190 0.05602 0.06225 Eigenvalues --- 0.06945 0.06964 0.07819 0.08299 0.12156 Eigenvalues --- 0.13430 0.15638 0.15961 0.16010 0.16074 Eigenvalues --- 0.17966 0.21802 0.22707 0.23068 0.29351 Eigenvalues --- 0.31078 0.33786 0.33822 0.33978 0.34009 Eigenvalues --- 0.34119 0.34139 0.34345 0.40647 1.17798 Eigenvalues --- 2.16475 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 0.57946 -0.51948 0.28499 0.24521 -0.21215 R13 R14 A18 D12 A19 1 0.19976 0.19057 0.17250 -0.17237 0.14431 RFO step: Lambda0=9.822245529D-08 Lambda=-5.62703061D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00632564 RMS(Int)= 0.00001738 Iteration 2 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82864 0.00009 0.00000 0.00020 0.00020 2.82884 R2 2.07598 -0.00001 0.00000 -0.00008 -0.00008 2.07590 R3 2.06873 0.00003 0.00000 0.00003 0.00003 2.06876 R4 2.07614 0.00002 0.00000 0.00011 0.00011 2.07625 R5 2.53840 -0.00016 0.00000 -0.00035 -0.00035 2.53805 R6 2.06174 -0.00001 0.00000 -0.00003 -0.00003 2.06171 R7 2.75292 0.00002 0.00000 -0.00012 -0.00012 2.75279 R8 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R9 2.02913 -0.00001 0.00000 0.00001 0.00001 2.02914 R10 2.03638 0.00004 0.00000 -0.00009 -0.00009 2.03629 R11 4.58151 -0.00002 0.00000 -0.00318 -0.00318 4.57833 R12 4.65390 0.00019 0.00000 0.00277 0.00277 4.65667 R13 4.67549 -0.00010 0.00000 -0.00086 -0.00086 4.67463 R14 4.81522 -0.00017 0.00000 -0.00379 -0.00379 4.81144 R15 2.22418 0.00003 0.00000 0.00006 0.00006 2.22424 A1 1.93724 -0.00002 0.00000 -0.00004 -0.00004 1.93720 A2 1.95075 0.00008 0.00000 0.00022 0.00022 1.95096 A3 1.93539 -0.00002 0.00000 -0.00004 -0.00004 1.93534 A4 1.89060 -0.00002 0.00000 0.00012 0.00012 1.89073 A5 1.85581 -0.00000 0.00000 -0.00004 -0.00004 1.85577 A6 1.89068 -0.00003 0.00000 -0.00023 -0.00023 1.89045 A7 2.18188 0.00004 0.00000 -0.00007 -0.00007 2.18181 A8 2.03099 0.00008 0.00000 0.00110 0.00110 2.03208 A9 2.07031 -0.00011 0.00000 -0.00102 -0.00102 2.06929 A10 2.15918 0.00002 0.00000 0.00003 0.00003 2.15922 A11 2.09155 -0.00006 0.00000 -0.00011 -0.00011 2.09144 A12 2.03238 0.00003 0.00000 0.00007 0.00007 2.03246 A13 2.10755 -0.00002 0.00000 -0.00063 -0.00063 2.10692 A14 2.10125 0.00002 0.00000 0.00002 0.00001 2.10126 A15 1.77265 0.00002 0.00000 0.00150 0.00150 1.77415 A16 1.69395 0.00040 0.00000 0.00146 0.00146 1.69541 A17 2.04632 0.00002 0.00000 -0.00027 -0.00027 2.04604 A18 1.55084 -0.00009 0.00000 0.00062 0.00062 1.55146 A19 1.60483 -0.00002 0.00000 0.00133 0.00133 1.60617 A20 2.80877 -0.00042 0.00000 -0.00281 -0.00281 2.80596 A21 0.74826 0.00003 0.00000 0.00033 0.00033 0.74859 A22 2.70493 0.00004 0.00000 0.00136 0.00136 2.70629 A23 2.66290 0.00008 0.00000 -0.00011 -0.00011 2.66279 A24 3.18171 -0.00011 0.00000 -0.00118 -0.00118 3.18053 A25 3.10237 0.00006 0.00000 -0.00082 -0.00083 3.10154 D1 -2.10827 -0.00001 0.00000 -0.00182 -0.00182 -2.11009 D2 1.03280 -0.00004 0.00000 -0.00223 -0.00223 1.03057 D3 0.00454 0.00001 0.00000 -0.00153 -0.00153 0.00300 D4 -3.13758 -0.00002 0.00000 -0.00194 -0.00194 -3.13952 D5 2.11616 0.00001 0.00000 -0.00171 -0.00171 2.11445 D6 -1.02595 -0.00001 0.00000 -0.00212 -0.00212 -1.02807 D7 -3.13275 -0.00002 0.00000 -0.00035 -0.00035 -3.13310 D8 -0.00437 -0.00004 0.00000 -0.00109 -0.00109 -0.00545 D9 0.00937 0.00001 0.00000 0.00006 0.00006 0.00944 D10 3.13776 -0.00001 0.00000 -0.00067 -0.00067 3.13709 D11 -2.94849 -0.00010 0.00000 -0.00755 -0.00755 -2.95604 D12 -0.06611 -0.00000 0.00000 -0.01160 -0.01160 -0.07771 D13 1.66568 -0.00000 0.00000 -0.00905 -0.00905 1.65662 D14 -1.54797 -0.00002 0.00000 -0.00870 -0.00870 -1.55667 D15 0.20590 -0.00008 0.00000 -0.00684 -0.00684 0.19906 D16 3.08828 0.00002 0.00000 -0.01089 -0.01088 3.07740 D17 -1.46312 0.00002 0.00000 -0.00834 -0.00834 -1.47146 D18 1.60643 -0.00000 0.00000 -0.00799 -0.00799 1.59843 D19 -0.56143 0.00005 0.00000 0.00049 0.00050 -0.56094 D20 -3.02166 -0.00027 0.00000 -0.00119 -0.00119 -3.02285 D21 3.09499 0.00015 0.00000 0.00288 0.00288 3.09787 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.018812 0.001800 NO RMS Displacement 0.006325 0.001200 NO Predicted change in Energy=-2.764570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033558 -0.006420 -0.000850 2 6 0 0.172694 -0.051827 1.488936 3 6 0 1.335608 0.021928 2.156806 4 6 0 1.439218 -0.035394 3.608701 5 1 0 2.364357 0.196186 4.102142 6 1 0 0.550944 -0.070564 4.217689 7 1 0 2.270591 0.117845 1.607298 8 1 0 -0.751433 -0.151913 2.060141 9 1 0 -0.600423 0.835213 -0.311438 10 1 0 1.004526 0.092618 -0.496703 11 1 0 -0.454793 -0.916090 -0.376570 12 35 0 1.887257 -2.388049 3.974752 13 6 0 1.208308 2.381884 4.027916 14 7 0 1.067125 3.523552 4.276979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496958 0.000000 3 C 2.520242 1.343078 0.000000 4 C 3.873704 2.469364 1.456716 0.000000 5 H 4.723158 3.419612 2.207493 1.073776 0.000000 6 H 4.250633 2.754908 2.207146 1.077560 1.836566 7 H 2.757880 2.108073 1.088739 2.172621 2.497835 8 H 2.210218 1.091010 2.096498 2.685250 3.741535 9 H 1.098519 2.150790 3.240660 4.503953 5.355182 10 H 1.094741 2.157677 2.675018 4.130337 4.796795 11 H 1.098704 2.149605 3.240896 4.499477 5.407738 12 Br 4.991370 3.817976 3.068751 2.422750 2.630994 13 C 4.828560 3.666316 3.014408 2.464203 2.473709 14 N 5.641700 4.621312 4.102266 3.640212 3.575575 6 7 8 9 10 6 H 0.000000 7 H 3.131586 0.000000 8 H 2.521471 3.067648 0.000000 9 H 4.760155 3.526881 2.573249 0.000000 10 H 4.738972 2.455682 3.111372 1.778099 0.000000 11 H 4.778456 3.525971 2.570899 1.758554 1.778070 12 Br 2.686166 3.468616 3.953318 5.911802 5.189107 13 C 2.546103 3.480476 3.759368 4.949111 5.074884 14 N 3.631477 4.491588 4.661605 5.573280 5.879053 11 12 13 14 11 H 0.000000 12 Br 5.156149 0.000000 13 C 5.748220 4.818305 0.000000 14 N 6.609249 5.975867 1.177017 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.700936 2.976723 0.039402 2 6 0 -1.214338 1.623623 -0.376801 3 6 0 -0.809664 0.657966 0.464391 4 6 0 -0.331267 -0.646735 0.027455 5 1 0 -0.180321 -1.440596 0.734557 6 1 0 -0.352185 -0.913541 -1.016342 7 1 0 -0.817172 0.837042 1.538277 8 1 0 -1.194289 1.423423 -1.449098 9 1 0 -2.725749 3.152580 -0.314966 10 1 0 -1.687625 3.096237 1.127518 11 1 0 -1.081078 3.768939 -0.402550 12 35 0 2.065725 -0.297778 -0.021335 13 6 0 -2.518221 -1.782019 0.001831 14 7 0 -3.545056 -2.354173 -0.058333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5749934 0.7513083 0.5212898 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.2439108082 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.700936 2.976723 0.039402 2 C 2 1.9255 1.100 -1.214338 1.623623 -0.376801 3 C 3 1.9255 1.100 -0.809664 0.657966 0.464391 4 C 4 1.9255 1.100 -0.331267 -0.646735 0.027455 5 H 5 1.4430 1.100 -0.180321 -1.440596 0.734557 6 H 6 1.4430 1.100 -0.352185 -0.913541 -1.016342 7 H 7 1.4430 1.100 -0.817172 0.837042 1.538277 8 H 8 1.4430 1.100 -1.194289 1.423423 -1.449098 9 H 9 1.4430 1.100 -2.725749 3.152580 -0.314966 10 H 10 1.4430 1.100 -1.687625 3.096237 1.127518 11 H 11 1.4430 1.100 -1.081078 3.768939 -0.402550 12 Br 12 2.0945 1.100 2.065725 -0.297778 -0.021335 13 C 13 1.9255 1.100 -2.518221 -1.782019 0.001831 14 N 14 1.8300 1.100 -3.545056 -2.354173 -0.058333 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000082 0.000204 0.001211 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6678192. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1470 1306. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 829 354. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26157919 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0064 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 -0.000036494 -0.000006658 0.000024642 2 6 -0.000025098 -0.000008678 -0.000046521 3 6 0.000112688 0.000000101 0.000040518 4 6 0.000014180 -0.000019451 -0.000341297 5 1 -0.000024002 0.000000528 -0.000024774 6 1 0.000010967 0.000002514 0.000003050 7 1 -0.000006969 -0.000036069 -0.000033539 8 1 -0.000030590 0.000021308 -0.000041738 9 1 -0.000009275 0.000004935 0.000009762 10 1 -0.000004647 0.000021104 -0.000015101 11 1 -0.000000164 0.000012963 0.000000649 12 35 0.000033782 0.000028244 0.000080827 13 6 -0.000139749 -0.000120137 0.000730069 14 7 0.000105373 0.000099295 -0.000386546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730069 RMS 0.000145575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293875 RMS 0.000070756 Search for a saddle point. Step number 19 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03225 0.00226 0.00385 0.01528 0.01903 Eigenvalues --- 0.02344 0.02881 0.03142 0.05588 0.05913 Eigenvalues --- 0.06944 0.06962 0.07793 0.08312 0.12244 Eigenvalues --- 0.13393 0.15535 0.15924 0.16010 0.16073 Eigenvalues --- 0.16799 0.21797 0.22695 0.22854 0.29355 Eigenvalues --- 0.31074 0.33781 0.33818 0.33978 0.34009 Eigenvalues --- 0.34118 0.34138 0.34345 0.40648 1.17797 Eigenvalues --- 2.16321 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 0.58657 -0.52214 0.26577 0.23432 -0.22567 R14 D12 R13 A18 A19 1 0.19655 -0.19422 0.19073 0.17115 0.14263 RFO step: Lambda0=1.183024638D-07 Lambda=-2.44740757D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291182 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82884 -0.00001 0.00000 -0.00029 -0.00029 2.82855 R2 2.07590 -0.00000 0.00000 -0.00004 -0.00004 2.07586 R3 2.06876 0.00001 0.00000 -0.00004 -0.00004 2.06872 R4 2.07625 -0.00001 0.00000 0.00002 0.00002 2.07627 R5 2.53805 0.00011 0.00000 -0.00008 -0.00008 2.53797 R6 2.06171 0.00000 0.00000 -0.00001 -0.00001 2.06170 R7 2.75279 0.00006 0.00000 -0.00006 -0.00006 2.75274 R8 2.05742 0.00001 0.00000 0.00001 0.00001 2.05743 R9 2.02914 -0.00003 0.00000 -0.00004 -0.00004 2.02910 R10 2.03629 0.00003 0.00000 -0.00008 -0.00008 2.03622 R11 4.57833 -0.00001 0.00000 0.00104 0.00104 4.57937 R12 4.65667 0.00014 0.00000 -0.00012 -0.00012 4.65655 R13 4.67463 -0.00005 0.00000 -0.00115 -0.00115 4.67348 R14 4.81144 -0.00006 0.00000 -0.00371 -0.00371 4.80773 R15 2.22424 0.00001 0.00000 -0.00000 -0.00000 2.22424 A1 1.93720 -0.00001 0.00000 0.00008 0.00008 1.93728 A2 1.95096 0.00002 0.00000 -0.00016 -0.00016 1.95080 A3 1.93534 -0.00000 0.00000 -0.00011 -0.00011 1.93523 A4 1.89073 -0.00001 0.00000 0.00021 0.00021 1.89094 A5 1.85577 0.00000 0.00000 0.00003 0.00003 1.85580 A6 1.89045 -0.00000 0.00000 -0.00004 -0.00004 1.89041 A7 2.18181 0.00005 0.00000 0.00009 0.00009 2.18190 A8 2.03208 -0.00008 0.00000 -0.00084 -0.00084 2.03125 A9 2.06929 0.00003 0.00000 0.00075 0.00075 2.07004 A10 2.15922 -0.00000 0.00000 -0.00021 -0.00021 2.15900 A11 2.09144 -0.00003 0.00000 -0.00044 -0.00044 2.09099 A12 2.03246 0.00003 0.00000 0.00066 0.00066 2.03312 A13 2.10692 -0.00001 0.00000 -0.00009 -0.00009 2.10683 A14 2.10126 0.00001 0.00000 0.00008 0.00008 2.10134 A15 1.77415 0.00010 0.00000 0.00056 0.00056 1.77471 A16 1.69541 0.00020 0.00000 0.00209 0.00209 1.69750 A17 2.04604 0.00001 0.00000 -0.00006 -0.00006 2.04599 A18 1.55146 -0.00007 0.00000 -0.00062 -0.00062 1.55084 A19 1.60617 -0.00005 0.00000 0.00030 0.00030 1.60646 A20 2.80596 -0.00029 0.00000 -0.00255 -0.00255 2.80341 A21 0.74859 0.00001 0.00000 0.00039 0.00038 0.74898 A22 2.70629 0.00004 0.00000 0.00146 0.00146 2.70775 A23 2.66279 0.00009 0.00000 -0.00038 -0.00038 2.66241 A24 3.18053 -0.00010 0.00000 -0.00127 -0.00127 3.17926 A25 3.10154 0.00006 0.00000 -0.00116 -0.00116 3.10038 D1 -2.11009 -0.00000 0.00000 -0.00481 -0.00481 -2.11490 D2 1.03057 -0.00001 0.00000 -0.00441 -0.00441 1.02617 D3 0.00300 -0.00001 0.00000 -0.00459 -0.00459 -0.00159 D4 -3.13952 -0.00001 0.00000 -0.00419 -0.00419 3.13948 D5 2.11445 0.00000 0.00000 -0.00483 -0.00483 2.10961 D6 -1.02807 -0.00000 0.00000 -0.00443 -0.00443 -1.03251 D7 -3.13310 0.00000 0.00000 0.00032 0.00032 -3.13279 D8 -0.00545 -0.00001 0.00000 0.00079 0.00079 -0.00466 D9 0.00944 0.00001 0.00000 -0.00009 -0.00009 0.00935 D10 3.13709 0.00000 0.00000 0.00038 0.00038 3.13747 D11 -2.95604 -0.00000 0.00000 -0.00177 -0.00177 -2.95781 D12 -0.07771 0.00001 0.00000 -0.00209 -0.00209 -0.07979 D13 1.65662 0.00002 0.00000 -0.00135 -0.00135 1.65527 D14 -1.55667 0.00001 0.00000 -0.00117 -0.00117 -1.55783 D15 0.19906 0.00000 0.00000 -0.00222 -0.00222 0.19684 D16 3.07740 0.00002 0.00000 -0.00254 -0.00254 3.07486 D17 -1.47146 0.00003 0.00000 -0.00180 -0.00180 -1.47326 D18 1.59843 0.00002 0.00000 -0.00162 -0.00162 1.59682 D19 -0.56094 0.00002 0.00000 0.00022 0.00022 -0.56072 D20 -3.02285 -0.00025 0.00000 -0.00100 -0.00100 -3.02386 D21 3.09787 0.00013 0.00000 0.00333 0.00333 3.10120 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.008166 0.001800 NO RMS Displacement 0.002911 0.001200 NO Predicted change in Energy=-1.164599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033413 -0.007337 -0.001441 2 6 0 0.172697 -0.051880 1.488205 3 6 0 1.335578 0.022349 2.155996 4 6 0 1.438938 -0.034559 3.607894 5 1 0 2.364396 0.195814 4.101251 6 1 0 0.550623 -0.067839 4.216857 7 1 0 2.270244 0.118777 1.606028 8 1 0 -0.751803 -0.152127 2.058771 9 1 0 -0.604631 0.831117 -0.312237 10 1 0 1.003986 0.096156 -0.497106 11 1 0 -0.450472 -0.919488 -0.376961 12 35 0 1.884464 -2.387893 3.976283 13 6 0 1.210644 2.382177 4.031273 14 7 0 1.069460 3.523701 4.280985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496806 0.000000 3 C 2.520129 1.343037 0.000000 4 C 3.873441 2.469160 1.456685 0.000000 5 H 4.723011 3.419490 2.207391 1.073753 0.000000 6 H 4.250318 2.754745 2.207133 1.077519 1.836478 7 H 2.757404 2.107774 1.088744 2.173028 2.498187 8 H 2.209526 1.091006 2.096915 2.685694 3.742123 9 H 1.098498 2.150700 3.242019 4.504775 5.357014 10 H 1.094717 2.157409 2.674762 4.130048 4.796408 11 H 1.098717 2.149401 3.239275 4.498004 5.405716 12 Br 4.991565 3.818067 3.069851 2.423300 2.630873 13 C 4.833056 3.670036 3.016796 2.464138 2.473100 14 N 5.646308 4.624780 4.104372 3.640162 3.575472 6 7 8 9 10 6 H 0.000000 7 H 3.131828 0.000000 8 H 2.522052 3.067757 0.000000 9 H 4.759771 3.528749 2.571013 0.000000 10 H 4.738552 2.455014 3.110779 1.778199 0.000000 11 H 4.778144 3.523143 2.571466 1.758571 1.778036 12 Br 2.686942 3.471358 3.952898 5.911769 5.192008 13 C 2.544140 3.482462 3.763596 4.956519 5.076890 14 N 3.629389 4.493416 4.665506 5.581243 5.880689 11 12 13 14 11 H 0.000000 12 Br 5.153530 0.000000 13 C 5.752636 4.817740 0.000000 14 N 6.614271 5.975284 1.177017 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.698526 2.979250 0.038850 2 6 0 -1.213168 1.625617 -0.376523 3 6 0 -0.810234 0.659713 0.465155 4 6 0 -0.332673 -0.645372 0.028555 5 1 0 -0.181605 -1.438867 0.736007 6 1 0 -0.354640 -0.912866 -1.015002 7 1 0 -0.819220 0.839212 1.538962 8 1 0 -1.192451 1.426052 -1.448922 9 1 0 -2.721049 3.158154 -0.320508 10 1 0 -1.690246 3.097270 1.127156 11 1 0 -1.074368 3.770415 -0.398945 12 35 0 2.065211 -0.298915 -0.021502 13 6 0 -2.517966 -1.783689 0.002020 14 7 0 -3.544772 -2.355780 -0.059217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5722501 0.7516882 0.5211814 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.1960866553 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.698526 2.979250 0.038850 2 C 2 1.9255 1.100 -1.213168 1.625617 -0.376523 3 C 3 1.9255 1.100 -0.810234 0.659713 0.465155 4 C 4 1.9255 1.100 -0.332673 -0.645372 0.028555 5 H 5 1.4430 1.100 -0.181605 -1.438867 0.736007 6 H 6 1.4430 1.100 -0.354640 -0.912866 -1.015002 7 H 7 1.4430 1.100 -0.819220 0.839212 1.538962 8 H 8 1.4430 1.100 -1.192451 1.426052 -1.448922 9 H 9 1.4430 1.100 -2.721049 3.158154 -0.320508 10 H 10 1.4430 1.100 -1.690246 3.097270 1.127156 11 H 11 1.4430 1.100 -1.074368 3.770415 -0.398945 12 Br 12 2.0945 1.100 2.065211 -0.298915 -0.021502 13 C 13 1.9255 1.100 -2.517966 -1.783689 0.002020 14 N 14 1.8300 1.100 -3.544772 -2.355780 -0.059217 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000009 0.000046 0.000187 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= 6705075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1489 1253. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 831 354. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26158057 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0064 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 0.000013940 0.000010575 -0.000044242 2 6 -0.000183236 0.000000098 -0.000084353 3 6 0.000100755 0.000067423 0.000109717 4 6 0.000087680 0.000005803 -0.000319455 5 1 -0.000024607 -0.000004069 -0.000019578 6 1 0.000002493 -0.000081171 0.000003043 7 1 0.000017491 -0.000063934 0.000019586 8 1 0.000017848 0.000001464 0.000045346 9 1 0.000001599 0.000006737 0.000010686 10 1 -0.000000982 0.000012967 -0.000051833 11 1 -0.000012724 0.000013003 -0.000002638 12 35 0.000020657 0.000021080 0.000061023 13 6 -0.000151906 -0.000082940 0.000641739 14 7 0.000110990 0.000092965 -0.000369041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641739 RMS 0.000138109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241682 RMS 0.000061216 Search for a saddle point. Step number 20 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03230 0.00211 0.00378 0.01474 0.01899 Eigenvalues --- 0.02338 0.02757 0.03115 0.05282 0.05637 Eigenvalues --- 0.06944 0.06958 0.07799 0.08430 0.12315 Eigenvalues --- 0.13324 0.15053 0.15853 0.16008 0.16072 Eigenvalues --- 0.16243 0.21795 0.22509 0.22728 0.29369 Eigenvalues --- 0.31084 0.33780 0.33815 0.33978 0.34009 Eigenvalues --- 0.34112 0.34137 0.34345 0.40660 1.17796 Eigenvalues --- 2.16016 Eigenvectors required to have negative eigenvalues: R12 R11 D16 D11 D12 1 0.58747 -0.52059 -0.25201 0.24359 -0.22250 D15 R14 R13 A18 A19 1 0.21407 0.18320 0.18145 0.16927 0.14291 RFO step: Lambda0=1.176990330D-07 Lambda=-2.18828596D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292904 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82855 0.00009 0.00000 0.00022 0.00022 2.82877 R2 2.07586 -0.00001 0.00000 -0.00009 -0.00009 2.07577 R3 2.06872 0.00003 0.00000 0.00003 0.00003 2.06875 R4 2.07627 0.00000 0.00000 0.00007 0.00007 2.07635 R5 2.53797 0.00019 0.00000 0.00043 0.00043 2.53841 R6 2.06170 0.00001 0.00000 0.00002 0.00002 2.06173 R7 2.75274 -0.00000 0.00000 -0.00047 -0.00047 2.75227 R8 2.05743 -0.00000 0.00000 -0.00004 -0.00004 2.05739 R9 2.02910 -0.00004 0.00000 -0.00006 -0.00006 2.02904 R10 2.03622 0.00002 0.00000 -0.00008 -0.00008 2.03614 R11 4.57937 -0.00001 0.00000 0.00228 0.00228 4.58165 R12 4.65655 0.00008 0.00000 -0.00078 -0.00078 4.65576 R13 4.67348 -0.00001 0.00000 -0.00076 -0.00076 4.67272 R14 4.80773 0.00000 0.00000 -0.00302 -0.00301 4.80471 R15 2.22424 0.00000 0.00000 -0.00001 -0.00001 2.22422 A1 1.93728 -0.00002 0.00000 -0.00001 -0.00001 1.93727 A2 1.95080 0.00007 0.00000 0.00036 0.00036 1.95116 A3 1.93523 -0.00001 0.00000 -0.00027 -0.00027 1.93496 A4 1.89094 -0.00002 0.00000 0.00021 0.00021 1.89115 A5 1.85580 -0.00000 0.00000 -0.00011 -0.00011 1.85569 A6 1.89041 -0.00002 0.00000 -0.00019 -0.00019 1.89022 A7 2.18190 0.00004 0.00000 0.00003 0.00003 2.18193 A8 2.03125 0.00003 0.00000 0.00096 0.00096 2.03220 A9 2.07004 -0.00007 0.00000 -0.00099 -0.00099 2.06905 A10 2.15900 0.00002 0.00000 -0.00019 -0.00019 2.15881 A11 2.09099 0.00002 0.00000 0.00074 0.00074 2.09174 A12 2.03312 -0.00004 0.00000 -0.00054 -0.00054 2.03257 A13 2.10683 -0.00000 0.00000 0.00027 0.00027 2.10710 A14 2.10134 -0.00000 0.00000 -0.00002 -0.00002 2.10132 A15 1.77471 0.00011 0.00000 0.00032 0.00032 1.77503 A16 1.69750 0.00009 0.00000 0.00260 0.00260 1.70010 A17 2.04599 0.00001 0.00000 0.00012 0.00012 2.04611 A18 1.55084 -0.00006 0.00000 -0.00128 -0.00128 1.54956 A19 1.60646 -0.00006 0.00000 -0.00048 -0.00048 1.60599 A20 2.80341 -0.00019 0.00000 -0.00280 -0.00280 2.80061 A21 0.74898 0.00000 0.00000 0.00033 0.00033 0.74931 A22 2.70775 0.00003 0.00000 0.00217 0.00217 2.70992 A23 2.66241 0.00009 0.00000 -0.00062 -0.00063 2.66178 A24 3.17926 -0.00009 0.00000 -0.00175 -0.00176 3.17750 A25 3.10038 0.00006 0.00000 -0.00186 -0.00186 3.09852 D1 -2.11490 -0.00000 0.00000 -0.00791 -0.00791 -2.12280 D2 1.02617 -0.00001 0.00000 -0.00722 -0.00722 1.01895 D3 -0.00159 0.00000 0.00000 -0.00741 -0.00741 -0.00900 D4 3.13948 -0.00000 0.00000 -0.00672 -0.00672 3.13276 D5 2.10961 0.00002 0.00000 -0.00759 -0.00759 2.10202 D6 -1.03251 0.00001 0.00000 -0.00690 -0.00690 -1.03941 D7 -3.13279 0.00000 0.00000 0.00046 0.00046 -3.13232 D8 -0.00466 -0.00001 0.00000 0.00091 0.00091 -0.00375 D9 0.00935 0.00001 0.00000 -0.00024 -0.00024 0.00910 D10 3.13747 -0.00000 0.00000 0.00021 0.00021 3.13768 D11 -2.95781 0.00001 0.00000 0.00075 0.00075 -2.95706 D12 -0.07979 0.00002 0.00000 0.00239 0.00239 -0.07740 D13 1.65527 0.00002 0.00000 0.00201 0.00201 1.65728 D14 -1.55783 0.00002 0.00000 0.00225 0.00225 -1.55559 D15 0.19684 0.00002 0.00000 0.00030 0.00030 0.19715 D16 3.07486 0.00003 0.00000 0.00195 0.00195 3.07681 D17 -1.47326 0.00003 0.00000 0.00157 0.00157 -1.47170 D18 1.59682 0.00003 0.00000 0.00180 0.00180 1.59862 D19 -0.56072 0.00001 0.00000 0.00015 0.00015 -0.56056 D20 -3.02386 -0.00024 0.00000 -0.00104 -0.00105 -3.02491 D21 3.10120 0.00012 0.00000 0.00480 0.00479 3.10599 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008521 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-1.035289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033143 -0.007642 -0.002313 2 6 0 0.172523 -0.050292 1.487495 3 6 0 1.335875 0.021787 2.155163 4 6 0 1.438991 -0.033758 3.606883 5 1 0 2.364664 0.195446 4.100317 6 1 0 0.550600 -0.066348 4.215698 7 1 0 2.271064 0.115686 1.605685 8 1 0 -0.751576 -0.147795 2.059209 9 1 0 -0.609140 0.827245 -0.313803 10 1 0 1.003104 0.099931 -0.498347 11 1 0 -0.446346 -0.922560 -0.376855 12 35 0 1.883515 -2.388007 3.978547 13 6 0 1.211866 2.381978 4.034161 14 7 0 1.069256 3.523299 4.283958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496921 0.000000 3 C 2.520452 1.343266 0.000000 4 C 3.873420 2.469012 1.456437 0.000000 5 H 4.723220 3.419460 2.207303 1.073723 0.000000 6 H 4.250038 2.754323 2.206860 1.077477 1.836485 7 H 2.758469 2.108410 1.088725 2.172435 2.497662 8 H 2.210271 1.091019 2.096525 2.684564 3.740974 9 H 1.098449 2.150753 3.244632 4.506433 5.359770 10 H 1.094735 2.157776 2.675436 4.130470 4.796945 11 H 1.098757 2.149337 3.237162 4.496069 5.403405 12 Br 4.993722 3.820700 3.071115 2.424505 2.630696 13 C 4.836609 3.671741 3.019356 2.463724 2.472699 14 N 5.649176 4.625461 4.106511 3.639751 3.575809 6 7 8 9 10 6 H 0.000000 7 H 3.131342 0.000000 8 H 2.520465 3.067810 0.000000 9 H 4.760240 3.533599 2.569469 0.000000 10 H 4.738632 2.456607 3.111488 1.778306 0.000000 11 H 4.776876 3.520332 2.574458 1.758492 1.777963 12 Br 2.687564 3.471189 3.955517 5.914004 5.196878 13 C 2.542544 3.486470 3.762352 4.963672 5.078873 14 N 3.627565 4.497701 4.662818 5.587944 5.881689 11 12 13 14 11 H 0.000000 12 Br 5.152215 0.000000 13 C 5.755580 4.817360 0.000000 14 N 6.617091 5.974933 1.177009 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.700581 2.980138 0.038252 2 6 0 -1.215989 1.625847 -0.376283 3 6 0 -0.810619 0.661151 0.465977 4 6 0 -0.333531 -0.644016 0.029934 5 1 0 -0.181015 -1.436935 0.737677 6 1 0 -0.355760 -0.911927 -1.013468 7 1 0 -0.817387 0.841252 1.539681 8 1 0 -1.196999 1.423881 -1.448277 9 1 0 -2.721045 3.161417 -0.325590 10 1 0 -1.696707 3.097605 1.126659 11 1 0 -1.072854 3.770319 -0.396303 12 35 0 2.065660 -0.298440 -0.021822 13 6 0 -2.515841 -1.787134 0.002699 14 7 0 -3.542426 -2.359445 -0.060010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5700111 0.7516849 0.5209439 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.1058213779 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.700581 2.980138 0.038252 2 C 2 1.9255 1.100 -1.215989 1.625847 -0.376283 3 C 3 1.9255 1.100 -0.810619 0.661151 0.465977 4 C 4 1.9255 1.100 -0.333531 -0.644016 0.029934 5 H 5 1.4430 1.100 -0.181015 -1.436935 0.737677 6 H 6 1.4430 1.100 -0.355760 -0.911927 -1.013468 7 H 7 1.4430 1.100 -0.817387 0.841252 1.539681 8 H 8 1.4430 1.100 -1.196999 1.423881 -1.448277 9 H 9 1.4430 1.100 -2.721045 3.161417 -0.325590 10 H 10 1.4430 1.100 -1.696707 3.097605 1.126659 11 H 11 1.4430 1.100 -1.072854 3.770319 -0.396303 12 Br 12 2.0945 1.100 2.065660 -0.298440 -0.021822 13 C 13 1.9255 1.100 -2.515841 -1.787134 0.002699 14 N 14 1.8300 1.100 -3.542426 -2.359445 -0.060010 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000061 -0.000020 -0.000299 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6696108. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1487 1339. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 932 45. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26158204 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0064 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 -0.000048763 0.000006178 0.000038142 2 6 0.000085243 -0.000000379 0.000002811 3 6 0.000018842 0.000120562 0.000003567 4 6 0.000049140 0.000047684 -0.000163405 5 1 -0.000022171 -0.000010877 -0.000026342 6 1 0.000002028 -0.000112415 0.000030075 7 1 -0.000017998 -0.000059811 -0.000065664 8 1 -0.000025309 -0.000015947 -0.000061719 9 1 0.000017088 0.000022890 0.000007785 10 1 -0.000003706 -0.000005579 -0.000003760 11 1 -0.000023847 0.000017116 -0.000000854 12 35 0.000013841 -0.000016969 0.000031342 13 6 -0.000162255 -0.000083194 0.000560102 14 7 0.000117869 0.000090741 -0.000352080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560102 RMS 0.000117667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234379 RMS 0.000048386 Search for a saddle point. Step number 21 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03115 0.00205 0.00292 0.01477 0.01898 Eigenvalues --- 0.02328 0.02656 0.03111 0.04800 0.05617 Eigenvalues --- 0.06941 0.06958 0.07813 0.08472 0.12376 Eigenvalues --- 0.13275 0.14707 0.15820 0.16007 0.16072 Eigenvalues --- 0.16166 0.21794 0.22280 0.22720 0.29373 Eigenvalues --- 0.31093 0.33778 0.33813 0.33979 0.34009 Eigenvalues --- 0.34108 0.34137 0.34345 0.40585 1.17796 Eigenvalues --- 2.15635 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D16 D15 1 0.58735 -0.52359 0.26073 -0.24511 0.22532 D12 R13 A18 R14 A19 1 -0.20970 0.18701 0.17130 0.16231 0.14940 RFO step: Lambda0=2.122210010D-09 Lambda=-1.41240786D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299420 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82877 -0.00003 0.00000 -0.00028 -0.00028 2.82849 R2 2.07577 -0.00000 0.00000 -0.00001 -0.00001 2.07576 R3 2.06875 0.00000 0.00000 -0.00006 -0.00006 2.06869 R4 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 R5 2.53841 -0.00001 0.00000 -0.00004 -0.00004 2.53837 R6 2.06173 -0.00001 0.00000 -0.00004 -0.00004 2.06169 R7 2.75227 0.00008 0.00000 0.00003 0.00003 2.75230 R8 2.05739 0.00001 0.00000 0.00003 0.00003 2.05742 R9 2.02904 -0.00004 0.00000 -0.00002 -0.00002 2.02903 R10 2.03614 0.00003 0.00000 -0.00000 -0.00000 2.03613 R11 4.58165 0.00002 0.00000 0.00054 0.00054 4.58219 R12 4.65576 0.00001 0.00000 0.00091 0.00091 4.65667 R13 4.67272 0.00001 0.00000 0.00103 0.00103 4.67376 R14 4.80471 0.00004 0.00000 -0.00168 -0.00168 4.80304 R15 2.22422 0.00000 0.00000 0.00001 0.00001 2.22423 A1 1.93727 -0.00001 0.00000 0.00006 0.00006 1.93733 A2 1.95116 0.00000 0.00000 -0.00024 -0.00024 1.95092 A3 1.93496 0.00000 0.00000 -0.00001 -0.00001 1.93495 A4 1.89115 -0.00000 0.00000 0.00008 0.00008 1.89123 A5 1.85569 0.00000 0.00000 0.00005 0.00005 1.85575 A6 1.89022 0.00000 0.00000 0.00007 0.00007 1.89029 A7 2.18193 0.00004 0.00000 0.00007 0.00007 2.18200 A8 2.03220 -0.00009 0.00000 -0.00095 -0.00095 2.03126 A9 2.06905 0.00005 0.00000 0.00088 0.00088 2.06993 A10 2.15881 0.00001 0.00000 -0.00011 -0.00011 2.15870 A11 2.09174 -0.00007 0.00000 -0.00063 -0.00063 2.09111 A12 2.03257 0.00006 0.00000 0.00075 0.00075 2.03332 A13 2.10710 -0.00003 0.00000 0.00003 0.00003 2.10713 A14 2.10132 0.00003 0.00000 0.00018 0.00018 2.10150 A15 1.77503 0.00007 0.00000 -0.00022 -0.00022 1.77481 A16 1.70010 -0.00000 0.00000 0.00158 0.00158 1.70168 A17 2.04611 0.00000 0.00000 -0.00010 -0.00010 2.04601 A18 1.54956 -0.00003 0.00000 -0.00037 -0.00037 1.54919 A19 1.60599 -0.00006 0.00000 0.00014 0.00014 1.60612 A20 2.80061 -0.00007 0.00000 -0.00124 -0.00124 2.79937 A21 0.74931 -0.00001 0.00000 0.00005 0.00005 0.74936 A22 2.70992 0.00003 0.00000 0.00151 0.00151 2.71143 A23 2.66178 0.00008 0.00000 -0.00036 -0.00037 2.66141 A24 3.17750 -0.00009 0.00000 -0.00110 -0.00110 3.17641 A25 3.09852 0.00007 0.00000 -0.00120 -0.00120 3.09732 D1 -2.12280 0.00003 0.00000 -0.00062 -0.00062 -2.12343 D2 1.01895 0.00002 0.00000 -0.00038 -0.00038 1.01857 D3 -0.00900 0.00002 0.00000 -0.00064 -0.00064 -0.00963 D4 3.13276 0.00001 0.00000 -0.00040 -0.00040 3.13236 D5 2.10202 0.00003 0.00000 -0.00072 -0.00072 2.10131 D6 -1.03941 0.00002 0.00000 -0.00048 -0.00048 -1.03989 D7 -3.13232 0.00000 0.00000 0.00011 0.00011 -3.13221 D8 -0.00375 -0.00001 0.00000 0.00068 0.00068 -0.00307 D9 0.00910 0.00001 0.00000 -0.00013 -0.00013 0.00897 D10 3.13768 0.00000 0.00000 0.00043 0.00043 3.13811 D11 -2.95706 0.00001 0.00000 0.00408 0.00408 -2.95298 D12 -0.07740 0.00002 0.00000 0.00457 0.00457 -0.07283 D13 1.65728 0.00001 0.00000 0.00465 0.00465 1.66193 D14 -1.55559 0.00001 0.00000 0.00513 0.00513 -1.55046 D15 0.19715 0.00003 0.00000 0.00354 0.00354 0.20069 D16 3.07681 0.00004 0.00000 0.00402 0.00402 3.08083 D17 -1.47170 0.00002 0.00000 0.00411 0.00411 -1.46759 D18 1.59862 0.00002 0.00000 0.00459 0.00459 1.60321 D19 -0.56056 -0.00001 0.00000 0.00004 0.00004 -0.56053 D20 -3.02491 -0.00023 0.00000 -0.00060 -0.00060 -3.02551 D21 3.10599 0.00011 0.00000 0.00301 0.00301 3.10901 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.011147 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-7.051577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033046 -0.007363 -0.002210 2 6 0 0.172847 -0.048464 1.487455 3 6 0 1.336671 0.020108 2.154629 4 6 0 1.439909 -0.033963 3.606413 5 1 0 2.365527 0.196010 4.099573 6 1 0 0.551689 -0.066677 4.215469 7 1 0 2.271644 0.110313 1.604134 8 1 0 -0.751895 -0.141896 2.058772 9 1 0 -0.606679 0.829130 -0.314633 10 1 0 1.003244 0.096468 -0.498508 11 1 0 -0.449417 -0.921299 -0.375347 12 35 0 1.886545 -2.387832 3.979826 13 6 0 1.209817 2.381681 4.035387 14 7 0 1.064590 3.522753 4.284837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496775 0.000000 3 C 2.520347 1.343246 0.000000 4 C 3.873259 2.468935 1.456454 0.000000 5 H 4.722971 3.419177 2.207327 1.073714 0.000000 6 H 4.249861 2.754253 2.206986 1.077476 1.836421 7 H 2.757808 2.108025 1.088740 2.172951 2.498674 8 H 2.209497 1.091000 2.097032 2.685303 3.741306 9 H 1.098443 2.150663 3.244747 4.506446 5.359110 10 H 1.094704 2.157455 2.675097 4.130141 4.796673 11 H 1.098763 2.149206 3.236841 4.495702 5.403443 12 Br 4.995868 3.823783 3.071136 2.424792 2.630590 13 C 4.836787 3.670541 3.021650 2.464203 2.473245 14 N 5.648414 4.623218 4.108569 3.640241 3.576867 6 7 8 9 10 6 H 0.000000 7 H 3.131874 0.000000 8 H 2.521177 3.067913 0.000000 9 H 4.760893 3.533144 2.568468 0.000000 10 H 4.738364 2.455633 3.110790 1.778329 0.000000 11 H 4.775791 3.519480 2.573694 1.758527 1.777988 12 Br 2.687959 3.468853 3.961823 5.916704 5.196869 13 C 2.541657 3.492503 3.758160 4.963139 5.081444 14 N 3.626553 4.504208 4.656677 5.586043 5.884181 11 12 13 14 11 H 0.000000 12 Br 5.155092 0.000000 13 C 5.754764 4.817603 0.000000 14 N 6.615069 5.975254 1.177014 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.705015 2.978662 0.037734 2 6 0 -1.220499 1.624238 -0.375929 3 6 0 -0.809739 0.662036 0.466540 4 6 0 -0.332763 -0.643356 0.030989 5 1 0 -0.179263 -1.435695 0.739155 6 1 0 -0.355551 -0.912088 -1.012187 7 1 0 -0.812483 0.844958 1.539800 8 1 0 -1.206458 1.420851 -1.447712 9 1 0 -2.727215 3.157950 -0.322182 10 1 0 -1.696655 3.098184 1.125861 11 1 0 -1.080042 3.768702 -0.401043 12 35 0 2.066581 -0.297033 -0.022182 13 6 0 -2.513812 -1.789900 0.003380 14 7 0 -3.540243 -2.362398 -0.060227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5697844 0.7513323 0.5207528 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.0537283696 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.705015 2.978662 0.037734 2 C 2 1.9255 1.100 -1.220499 1.624238 -0.375929 3 C 3 1.9255 1.100 -0.809739 0.662036 0.466540 4 C 4 1.9255 1.100 -0.332763 -0.643356 0.030989 5 H 5 1.4430 1.100 -0.179263 -1.435695 0.739155 6 H 6 1.4430 1.100 -0.355551 -0.912088 -1.012187 7 H 7 1.4430 1.100 -0.812483 0.844958 1.539800 8 H 8 1.4430 1.100 -1.206458 1.420851 -1.447712 9 H 9 1.4430 1.100 -2.727215 3.157950 -0.322182 10 H 10 1.4430 1.100 -1.696655 3.098184 1.125861 11 H 11 1.4430 1.100 -1.080042 3.768702 -0.401043 12 Br 12 2.0945 1.100 2.066581 -0.297033 -0.022182 13 C 13 1.9255 1.100 -2.513812 -1.789900 0.003380 14 N 14 1.8300 1.100 -3.540243 -2.362398 -0.060227 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000106 -0.000114 -0.000503 Ang= 0.06 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= 6687147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1490 1340. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1490 1340. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26158365 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0064 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 0.000009951 0.000026024 -0.000033090 2 6 -0.000047399 -0.000055520 -0.000022332 3 6 -0.000040479 0.000162208 0.000042953 4 6 0.000092247 0.000009623 -0.000185810 5 1 -0.000009856 -0.000010061 -0.000023575 6 1 0.000002741 -0.000111767 0.000002067 7 1 0.000009494 -0.000057336 0.000012627 8 1 0.000021789 -0.000016883 0.000044468 9 1 0.000016653 0.000022554 0.000006768 10 1 0.000003142 -0.000005268 -0.000050331 11 1 -0.000024037 0.000020963 0.000001628 12 35 0.000000990 0.000001060 0.000016713 13 6 -0.000154683 -0.000074265 0.000533392 14 7 0.000119449 0.000088667 -0.000345479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533392 RMS 0.000115500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229449 RMS 0.000045148 Search for a saddle point. Step number 22 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03102 0.00150 0.00264 0.01355 0.01898 Eigenvalues --- 0.02322 0.02601 0.03108 0.04522 0.05618 Eigenvalues --- 0.06941 0.06958 0.07813 0.08661 0.12432 Eigenvalues --- 0.13262 0.14630 0.15828 0.16007 0.16071 Eigenvalues --- 0.16151 0.21793 0.22191 0.22717 0.29396 Eigenvalues --- 0.31112 0.33779 0.33813 0.33979 0.34009 Eigenvalues --- 0.34105 0.34137 0.34345 0.40619 1.17796 Eigenvalues --- 2.15419 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D16 D15 1 0.58952 -0.52420 0.26720 -0.23625 0.23380 D12 R13 A18 R14 A19 1 -0.20286 0.18580 0.17037 0.15736 0.15072 RFO step: Lambda0=4.780439586D-09 Lambda=-2.26169270D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691518 RMS(Int)= 0.00002294 Iteration 2 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82849 0.00008 0.00000 0.00035 0.00035 2.82885 R2 2.07576 -0.00000 0.00000 -0.00002 -0.00002 2.07574 R3 2.06869 0.00003 0.00000 0.00007 0.00007 2.06876 R4 2.07636 -0.00000 0.00000 -0.00001 -0.00001 2.07635 R5 2.53837 0.00003 0.00000 0.00011 0.00011 2.53848 R6 2.06169 0.00001 0.00000 0.00002 0.00002 2.06172 R7 2.75230 0.00000 0.00000 -0.00057 -0.00057 2.75173 R8 2.05742 -0.00000 0.00000 -0.00005 -0.00005 2.05737 R9 2.02903 -0.00003 0.00000 0.00006 0.00006 2.02908 R10 2.03613 0.00001 0.00000 -0.00016 -0.00017 2.03597 R11 4.58219 -0.00000 0.00000 0.00152 0.00152 4.58372 R12 4.65667 0.00000 0.00000 0.00074 0.00074 4.65741 R13 4.67376 0.00001 0.00000 0.00162 0.00162 4.67538 R14 4.80304 0.00006 0.00000 -0.00303 -0.00303 4.80000 R15 2.22423 0.00000 0.00000 0.00001 0.00001 2.22424 A1 1.93733 -0.00002 0.00000 -0.00008 -0.00008 1.93725 A2 1.95092 0.00006 0.00000 0.00046 0.00046 1.95138 A3 1.93495 -0.00001 0.00000 -0.00025 -0.00025 1.93470 A4 1.89123 -0.00002 0.00000 0.00001 0.00001 1.89124 A5 1.85575 0.00000 0.00000 -0.00010 -0.00010 1.85565 A6 1.89029 -0.00002 0.00000 -0.00007 -0.00007 1.89023 A7 2.18200 0.00002 0.00000 -0.00012 -0.00012 2.18188 A8 2.03126 0.00004 0.00000 0.00153 0.00153 2.03278 A9 2.06993 -0.00006 0.00000 -0.00141 -0.00141 2.06852 A10 2.15870 0.00003 0.00000 0.00001 0.00001 2.15870 A11 2.09111 0.00000 0.00000 0.00090 0.00090 2.09200 A12 2.03332 -0.00004 0.00000 -0.00090 -0.00090 2.03242 A13 2.10713 -0.00001 0.00000 0.00029 0.00029 2.10741 A14 2.10150 0.00000 0.00000 0.00004 0.00004 2.10154 A15 1.77481 0.00007 0.00000 -0.00054 -0.00054 1.77427 A16 1.70168 -0.00003 0.00000 0.00315 0.00315 1.70483 A17 2.04601 0.00001 0.00000 0.00012 0.00012 2.04613 A18 1.54919 -0.00002 0.00000 -0.00105 -0.00105 1.54815 A19 1.60612 -0.00005 0.00000 -0.00017 -0.00017 1.60596 A20 2.79937 -0.00003 0.00000 -0.00237 -0.00238 2.79700 A21 0.74936 -0.00001 0.00000 0.00016 0.00016 0.74951 A22 2.71143 0.00002 0.00000 0.00400 0.00401 2.71543 A23 2.66141 0.00008 0.00000 -0.00104 -0.00106 2.66035 A24 3.17641 -0.00008 0.00000 -0.00296 -0.00296 3.17344 A25 3.09732 0.00006 0.00000 -0.00339 -0.00340 3.09392 D1 -2.12343 0.00002 0.00000 0.00031 0.00031 -2.12312 D2 1.01857 0.00001 0.00000 0.00001 0.00001 1.01858 D3 -0.00963 0.00003 0.00000 0.00058 0.00058 -0.00905 D4 3.13236 0.00001 0.00000 0.00028 0.00028 3.13264 D5 2.10131 0.00004 0.00000 0.00064 0.00064 2.10195 D6 -1.03989 0.00002 0.00000 0.00034 0.00034 -1.03954 D7 -3.13221 -0.00000 0.00000 -0.00043 -0.00043 -3.13264 D8 -0.00307 -0.00002 0.00000 -0.00023 -0.00023 -0.00330 D9 0.00897 0.00001 0.00000 -0.00013 -0.00013 0.00884 D10 3.13811 -0.00001 0.00000 0.00007 0.00007 3.13819 D11 -2.95298 0.00001 0.00000 0.00858 0.00858 -2.94439 D12 -0.07283 0.00001 0.00000 0.01061 0.01061 -0.06222 D13 1.66193 -0.00001 0.00000 0.01009 0.01009 1.67202 D14 -1.55046 -0.00000 0.00000 0.01097 0.01097 -1.53949 D15 0.20069 0.00003 0.00000 0.00838 0.00838 0.20906 D16 3.08083 0.00003 0.00000 0.01041 0.01041 3.09124 D17 -1.46759 0.00001 0.00000 0.00988 0.00988 -1.45771 D18 1.60321 0.00002 0.00000 0.01077 0.01077 1.61397 D19 -0.56053 -0.00000 0.00000 0.00016 0.00016 -0.56037 D20 -3.02551 -0.00023 0.00000 -0.00146 -0.00147 -3.02698 D21 3.10901 0.00011 0.00000 0.00826 0.00825 3.11726 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.023601 0.001800 NO RMS Displacement 0.006915 0.001200 NO Predicted change in Energy=-1.128825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032853 -0.006254 -0.002409 2 6 0 0.173201 -0.044792 1.487461 3 6 0 1.338028 0.016471 2.153714 4 6 0 1.441796 -0.034299 3.605276 5 1 0 2.367329 0.197330 4.097883 6 1 0 0.553934 -0.068127 4.214637 7 1 0 2.273773 0.097927 1.603222 8 1 0 -0.751062 -0.129407 2.060949 9 1 0 -0.600350 0.834569 -0.316456 10 1 0 1.003388 0.088312 -0.499980 11 1 0 -0.457438 -0.917161 -0.372722 12 35 0 1.893726 -2.387402 3.982365 13 6 0 1.205099 2.380609 4.037049 14 7 0 1.053262 3.521194 4.284809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496961 0.000000 3 C 2.520489 1.343305 0.000000 4 C 3.873150 2.468721 1.456152 0.000000 5 H 4.722670 3.418644 2.207252 1.073744 0.000000 6 H 4.249568 2.753724 2.206664 1.077388 1.836437 7 H 2.758737 2.108595 1.088712 2.172070 2.498392 8 H 2.210686 1.091013 2.096231 2.683769 3.739013 9 H 1.098433 2.150760 3.244739 4.506137 5.357198 10 H 1.094742 2.157974 2.675675 4.130419 4.797141 11 H 1.098757 2.149189 3.237011 4.495664 5.404415 12 Br 5.001113 3.830480 3.071053 2.425598 2.630301 13 C 4.836165 3.667122 3.025520 2.464596 2.474103 14 N 5.644853 4.616916 4.111659 3.640640 3.579077 6 7 8 9 10 6 H 0.000000 7 H 3.131279 0.000000 8 H 2.518957 3.067706 0.000000 9 H 4.762146 3.533891 2.569828 0.000000 10 H 4.738576 2.457118 3.111890 1.778358 0.000000 11 H 4.773635 3.520550 2.574786 1.758450 1.777972 12 Br 2.688499 3.461447 3.973069 5.922952 5.197429 13 C 2.540052 3.503742 3.745893 4.960129 5.087234 14 N 3.624566 4.516560 4.639830 5.578891 5.889090 11 12 13 14 11 H 0.000000 12 Br 5.162979 0.000000 13 C 5.751990 4.817792 0.000000 14 N 6.608616 5.975731 1.177019 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.716641 2.974510 0.036936 2 6 0 -1.230894 1.619958 -0.375534 3 6 0 -0.808063 0.663195 0.467251 4 6 0 -0.330879 -0.642249 0.033096 5 1 0 -0.174687 -1.433282 0.742178 6 1 0 -0.354215 -0.912303 -1.009636 7 1 0 -0.800389 0.850210 1.539753 8 1 0 -1.226341 1.410188 -1.446182 9 1 0 -2.743152 3.148023 -0.313383 10 1 0 -1.697603 3.099625 1.124338 11 1 0 -1.099386 3.764806 -0.412169 12 35 0 2.068818 -0.293187 -0.022906 13 6 0 -2.508408 -1.796296 0.005189 14 7 0 -3.534794 -2.368631 -0.060687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5701152 0.7504850 0.5203857 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9541686471 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.716641 2.974510 0.036936 2 C 2 1.9255 1.100 -1.230894 1.619958 -0.375534 3 C 3 1.9255 1.100 -0.808063 0.663195 0.467251 4 C 4 1.9255 1.100 -0.330879 -0.642249 0.033096 5 H 5 1.4430 1.100 -0.174687 -1.433282 0.742178 6 H 6 1.4430 1.100 -0.354215 -0.912303 -1.009636 7 H 7 1.4430 1.100 -0.800389 0.850210 1.539753 8 H 8 1.4430 1.100 -1.226341 1.410188 -1.446182 9 H 9 1.4430 1.100 -2.743152 3.148023 -0.313383 10 H 10 1.4430 1.100 -1.697603 3.099625 1.124338 11 H 11 1.4430 1.100 -1.099386 3.764806 -0.412169 12 Br 12 2.0945 1.100 2.068818 -0.293187 -0.022906 13 C 13 1.9255 1.100 -2.508408 -1.796296 0.005189 14 N 14 1.8300 1.100 -3.534794 -2.368631 -0.060687 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000236 -0.000252 -0.001278 Ang= 0.15 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= 6687147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1493 1353. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1481 1315. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26158617 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0064 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 -0.000088710 -0.000006399 0.000079539 2 6 0.000127145 -0.000072770 -0.000013105 3 6 0.000069214 0.000175439 -0.000020071 4 6 0.000088214 -0.000047320 0.000001574 5 1 -0.000028461 -0.000023851 -0.000041299 6 1 -0.000026990 -0.000082522 0.000046162 7 1 -0.000027985 0.000002741 -0.000094075 8 1 -0.000057678 -0.000009224 -0.000121270 9 1 0.000019135 0.000028977 0.000006496 10 1 -0.000007545 -0.000002230 0.000024242 11 1 -0.000025691 0.000019226 -0.000004786 12 35 -0.000016783 -0.000003385 -0.000012511 13 6 -0.000149750 -0.000062933 0.000480191 14 7 0.000125885 0.000084251 -0.000331088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480191 RMS 0.000110767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224178 RMS 0.000057285 Search for a saddle point. Step number 23 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03110 0.00195 0.00236 0.01112 0.01893 Eigenvalues --- 0.02324 0.02560 0.03099 0.04305 0.05615 Eigenvalues --- 0.06940 0.06961 0.07813 0.08698 0.12469 Eigenvalues --- 0.13268 0.14637 0.15839 0.16007 0.16071 Eigenvalues --- 0.16152 0.21791 0.22133 0.22705 0.29400 Eigenvalues --- 0.31136 0.33778 0.33812 0.33979 0.34010 Eigenvalues --- 0.34107 0.34137 0.34345 0.40649 1.17796 Eigenvalues --- 2.15140 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 0.59090 -0.52562 0.26564 0.24036 -0.22645 D12 R13 R14 A18 A19 1 -0.20117 0.18231 0.17503 0.16975 0.14643 RFO step: Lambda0=6.880730249D-09 Lambda=-1.66391417D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104463 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82885 -0.00009 0.00000 -0.00040 -0.00040 2.82844 R2 2.07574 -0.00000 0.00000 0.00001 0.00001 2.07575 R3 2.06876 -0.00001 0.00000 -0.00009 -0.00009 2.06868 R4 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07634 R5 2.53848 0.00003 0.00000 -0.00009 -0.00009 2.53839 R6 2.06172 -0.00002 0.00000 -0.00005 -0.00005 2.06167 R7 2.75173 0.00014 0.00000 0.00029 0.00029 2.75202 R8 2.05737 0.00002 0.00000 0.00006 0.00006 2.05743 R9 2.02908 -0.00005 0.00000 -0.00006 -0.00006 2.02902 R10 2.03597 0.00005 0.00000 0.00007 0.00007 2.03603 R11 4.58372 -0.00001 0.00000 0.00014 0.00014 4.58385 R12 4.65741 -0.00002 0.00000 -0.00012 -0.00012 4.65730 R13 4.67538 0.00001 0.00000 -0.00042 -0.00042 4.67496 R14 4.80000 0.00007 0.00000 -0.00044 -0.00044 4.79956 R15 2.22424 0.00000 0.00000 0.00000 0.00000 2.22424 A1 1.93725 -0.00000 0.00000 0.00000 0.00000 1.93725 A2 1.95138 -0.00003 0.00000 -0.00046 -0.00046 1.95092 A3 1.93470 0.00002 0.00000 0.00018 0.00018 1.93488 A4 1.89124 0.00001 0.00000 0.00005 0.00005 1.89129 A5 1.85565 0.00000 0.00000 0.00012 0.00012 1.85577 A6 1.89023 0.00001 0.00000 0.00014 0.00014 1.89037 A7 2.18188 0.00005 0.00000 0.00007 0.00007 2.18195 A8 2.03278 -0.00016 0.00000 -0.00148 -0.00148 2.03131 A9 2.06852 0.00012 0.00000 0.00140 0.00140 2.06993 A10 2.15870 0.00001 0.00000 -0.00008 -0.00008 2.15863 A11 2.09200 -0.00010 0.00000 -0.00109 -0.00109 2.09092 A12 2.03242 0.00009 0.00000 0.00116 0.00116 2.03358 A13 2.10741 -0.00004 0.00000 -0.00019 -0.00019 2.10722 A14 2.10154 0.00003 0.00000 0.00022 0.00022 2.10177 A15 1.77427 0.00003 0.00000 0.00041 0.00041 1.77468 A16 1.70483 -0.00008 0.00000 0.00014 0.00014 1.70497 A17 2.04613 0.00000 0.00000 -0.00008 -0.00008 2.04605 A18 1.54815 0.00001 0.00000 -0.00008 -0.00008 1.54806 A19 1.60596 -0.00003 0.00000 -0.00018 -0.00018 1.60578 A20 2.79700 0.00004 0.00000 -0.00054 -0.00054 2.79646 A21 0.74951 -0.00001 0.00000 0.00005 0.00005 0.74957 A22 2.71543 0.00002 0.00000 0.00137 0.00137 2.71681 A23 2.66035 0.00008 0.00000 -0.00028 -0.00028 2.66007 A24 3.17344 -0.00008 0.00000 -0.00113 -0.00113 3.17231 A25 3.09392 0.00007 0.00000 -0.00110 -0.00110 3.09282 D1 -2.12312 0.00004 0.00000 0.00265 0.00265 -2.12047 D2 1.01858 0.00002 0.00000 0.00213 0.00213 1.02071 D3 -0.00905 0.00002 0.00000 0.00239 0.00239 -0.00666 D4 3.13264 0.00001 0.00000 0.00188 0.00188 3.13452 D5 2.10195 0.00002 0.00000 0.00238 0.00238 2.10433 D6 -1.03954 0.00001 0.00000 0.00186 0.00186 -1.03768 D7 -3.13264 0.00001 0.00000 -0.00004 -0.00004 -3.13268 D8 -0.00330 -0.00001 0.00000 -0.00050 -0.00050 -0.00380 D9 0.00884 0.00002 0.00000 0.00049 0.00049 0.00933 D10 3.13819 0.00000 0.00000 0.00003 0.00003 3.13821 D11 -2.94439 -0.00001 0.00000 -0.00171 -0.00171 -2.94610 D12 -0.06222 -0.00002 0.00000 -0.00192 -0.00192 -0.06415 D13 1.67202 -0.00003 0.00000 -0.00181 -0.00181 1.67021 D14 -1.53949 -0.00003 0.00000 -0.00181 -0.00181 -1.54130 D15 0.20906 0.00001 0.00000 -0.00125 -0.00125 0.20782 D16 3.09124 -0.00001 0.00000 -0.00146 -0.00146 3.08977 D17 -1.45771 -0.00001 0.00000 -0.00135 -0.00135 -1.45906 D18 1.61397 -0.00001 0.00000 -0.00135 -0.00135 1.61262 D19 -0.56037 -0.00002 0.00000 -0.00002 -0.00002 -0.56038 D20 -3.02698 -0.00022 0.00000 -0.00081 -0.00081 -3.02780 D21 3.11726 0.00010 0.00000 0.00303 0.00303 3.12029 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003602 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-8.286416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032854 -0.006591 -0.002264 2 6 0 0.173373 -0.045556 1.487364 3 6 0 1.338079 0.017155 2.153603 4 6 0 1.441842 -0.034061 3.605303 5 1 0 2.367487 0.197241 4.097783 6 1 0 0.554074 -0.067664 4.214877 7 1 0 2.273153 0.099769 1.602085 8 1 0 -0.751572 -0.131313 2.059530 9 1 0 -0.599440 0.835015 -0.316061 10 1 0 1.003588 0.087218 -0.499492 11 1 0 -0.458272 -0.916920 -0.372877 12 35 0 1.893029 -2.387327 3.982735 13 6 0 1.205983 2.380688 4.038072 14 7 0 1.053360 3.521318 4.285140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496748 0.000000 3 C 2.520305 1.343259 0.000000 4 C 3.873053 2.468766 1.456304 0.000000 5 H 4.722546 3.418680 2.207249 1.073712 0.000000 6 H 4.249668 2.754042 2.206968 1.077423 1.836397 7 H 2.757569 2.107927 1.088743 2.172987 2.499382 8 H 2.209497 1.090987 2.097030 2.685132 3.740448 9 H 1.098438 2.150579 3.243781 4.505466 5.356438 10 H 1.094696 2.157425 2.675015 4.129905 4.796588 11 H 1.098753 2.149128 3.237665 4.496198 5.404912 12 Br 5.000836 3.829879 3.071680 2.425671 2.630273 13 C 4.837318 3.668657 3.025717 2.464535 2.473883 14 N 5.645300 4.617848 4.111408 3.640580 3.579319 6 7 8 9 10 6 H 0.000000 7 H 3.132084 0.000000 8 H 2.520770 3.067836 0.000000 9 H 4.761809 3.531524 2.569118 0.000000 10 H 4.738283 2.455316 3.110777 1.778355 0.000000 11 H 4.774261 3.520627 2.572899 1.758532 1.778021 12 Br 2.688405 3.463759 3.972685 5.922460 5.196617 13 C 2.539817 3.503638 3.749240 4.960557 5.088266 14 N 3.624227 4.515937 4.642503 5.578443 5.889671 11 12 13 14 11 H 0.000000 12 Br 5.163532 0.000000 13 C 5.753298 4.817578 0.000000 14 N 6.609094 5.975665 1.177019 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.715781 2.974951 0.036757 2 6 0 -1.229795 1.620634 -0.375430 3 6 0 -0.808690 0.663340 0.467544 4 6 0 -0.331176 -0.642146 0.033370 5 1 0 -0.174979 -1.433016 0.742583 6 1 0 -0.354446 -0.912484 -1.009327 7 1 0 -0.802755 0.851056 1.539966 8 1 0 -1.224517 1.412646 -1.446395 9 1 0 -2.742611 3.147877 -0.312934 10 1 0 -1.696119 3.099954 1.124114 11 1 0 -1.099122 3.765460 -0.412783 12 35 0 2.068651 -0.293515 -0.022920 13 6 0 -2.508254 -1.796908 0.005354 14 7 0 -3.535153 -2.368240 -0.061226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5696666 0.7505806 0.5203871 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9471005433 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.715781 2.974951 0.036757 2 C 2 1.9255 1.100 -1.229795 1.620634 -0.375430 3 C 3 1.9255 1.100 -0.808690 0.663340 0.467544 4 C 4 1.9255 1.100 -0.331176 -0.642146 0.033370 5 H 5 1.4430 1.100 -0.174979 -1.433016 0.742583 6 H 6 1.4430 1.100 -0.354446 -0.912484 -1.009327 7 H 7 1.4430 1.100 -0.802755 0.851056 1.539966 8 H 8 1.4430 1.100 -1.224517 1.412646 -1.446395 9 H 9 1.4430 1.100 -2.742611 3.147877 -0.312934 10 H 10 1.4430 1.100 -1.696119 3.099954 1.124114 11 H 11 1.4430 1.100 -1.099122 3.765460 -0.412783 12 Br 12 2.0945 1.100 2.068651 -0.293515 -0.022920 13 C 13 1.9255 1.100 -2.508254 -1.796908 0.005354 14 N 14 1.8300 1.100 -3.535153 -2.368240 -0.061226 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000014 0.000026 0.000079 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6687147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 795 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1489 1488. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26158710 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0064 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 0.000012413 -0.000004148 -0.000028165 2 6 -0.000083725 -0.000041587 -0.000036141 3 6 -0.000020801 0.000124976 0.000044738 4 6 0.000145462 -0.000023281 -0.000092400 5 1 -0.000014414 -0.000020330 -0.000025658 6 1 -0.000012079 -0.000093034 -0.000001914 7 1 0.000016357 -0.000002295 0.000036570 8 1 0.000015095 -0.000017219 0.000044836 9 1 0.000010090 0.000025070 0.000002814 10 1 0.000001450 0.000006607 -0.000052758 11 1 -0.000021845 0.000024527 0.000000869 12 35 -0.000016189 -0.000006420 -0.000022334 13 6 -0.000161716 -0.000052728 0.000454345 14 7 0.000129903 0.000079863 -0.000324802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454345 RMS 0.000102712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219488 RMS 0.000047616 Search for a saddle point. Step number 24 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03134 -0.00227 0.00233 0.00512 0.01889 Eigenvalues --- 0.02324 0.02472 0.03098 0.03869 0.05606 Eigenvalues --- 0.06942 0.06964 0.07747 0.09589 0.12506 Eigenvalues --- 0.13243 0.14658 0.15875 0.16013 0.16076 Eigenvalues --- 0.16173 0.21791 0.22070 0.22700 0.29483 Eigenvalues --- 0.31221 0.33781 0.33812 0.33981 0.34010 Eigenvalues --- 0.34103 0.34137 0.34347 0.40706 1.17796 Eigenvalues --- 2.14810 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 0.59240 -0.52252 0.25066 0.23464 -0.23223 D12 R13 R14 A18 A19 1 -0.21621 0.17490 0.17476 0.16680 0.14229 RFO step: Lambda0=3.825866856D-08 Lambda=-2.27670559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07967147 RMS(Int)= 0.01155861 Iteration 2 RMS(Cart)= 0.01613752 RMS(Int)= 0.00249653 Iteration 3 RMS(Cart)= 0.00023864 RMS(Int)= 0.00248599 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00248599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82844 0.00008 0.00000 0.01281 0.01283 2.84127 R2 2.07575 0.00000 0.00000 0.00234 0.00234 2.07808 R3 2.06868 0.00003 0.00000 0.00283 0.00285 2.07152 R4 2.07634 -0.00000 0.00000 -0.00303 -0.00303 2.07331 R5 2.53839 0.00008 0.00000 0.00693 0.00692 2.54532 R6 2.06167 0.00001 0.00000 0.00196 0.00196 2.06362 R7 2.75202 -0.00001 0.00000 -0.01145 -0.01143 2.74058 R8 2.05743 -0.00001 0.00000 -0.00162 -0.00162 2.05581 R9 2.02902 -0.00004 0.00000 0.00039 0.00100 2.03002 R10 2.03603 0.00001 0.00000 -0.00394 -0.00749 2.02855 R11 4.58385 -0.00001 0.00000 0.02563 0.02563 4.60949 R12 4.65730 -0.00004 0.00000 -0.03618 -0.03587 4.62143 R13 4.67496 0.00002 0.00000 -0.03669 -0.03661 4.63836 R14 4.79956 0.00008 0.00000 -0.03493 -0.03409 4.76547 R15 2.22424 -0.00000 0.00000 -0.00048 -0.00048 2.22376 A1 1.93725 -0.00001 0.00000 -0.00850 -0.00850 1.92875 A2 1.95092 0.00006 0.00000 0.01342 0.01341 1.96433 A3 1.93488 -0.00001 0.00000 0.00133 0.00128 1.93616 A4 1.89129 -0.00003 0.00000 -0.00755 -0.00753 1.88376 A5 1.85577 -0.00000 0.00000 -0.00251 -0.00252 1.85325 A6 1.89037 -0.00002 0.00000 0.00306 0.00300 1.89336 A7 2.18195 0.00003 0.00000 -0.00199 -0.00212 2.17983 A8 2.03131 0.00003 0.00000 0.04057 0.04045 2.07176 A9 2.06993 -0.00006 0.00000 -0.03859 -0.03869 2.03124 A10 2.15863 0.00003 0.00000 0.00159 0.00159 2.16021 A11 2.09092 0.00003 0.00000 0.02868 0.02860 2.11951 A12 2.03358 -0.00006 0.00000 -0.03047 -0.03053 2.00305 A13 2.10722 -0.00001 0.00000 -0.00087 -0.00000 2.10722 A14 2.10177 -0.00001 0.00000 -0.00206 -0.00122 2.10055 A15 1.77468 0.00003 0.00000 0.02752 0.02754 1.80222 A16 1.70497 -0.00011 0.00000 -0.00274 -0.00330 1.70167 A17 2.04605 0.00001 0.00000 0.00149 -0.00015 2.04590 A18 1.54806 0.00001 0.00000 -0.00682 -0.00705 1.54101 A19 1.60578 -0.00002 0.00000 -0.01583 -0.01617 1.58960 A20 2.79646 0.00008 0.00000 -0.02333 -0.02301 2.77345 A21 0.74957 -0.00001 0.00000 0.00561 0.00460 0.75416 A22 2.71681 0.00002 0.00000 0.10224 0.10533 2.82214 A23 2.66007 0.00008 0.00000 -0.02392 -0.03801 2.62205 A24 3.17231 -0.00008 0.00000 -0.08453 -0.08666 3.08565 A25 3.09282 0.00007 0.00000 -0.08697 -0.08900 3.00382 D1 -2.12047 0.00001 0.00000 0.24268 0.24293 -1.87754 D2 1.02071 0.00001 0.00000 0.21376 0.21353 1.23425 D3 -0.00666 0.00001 0.00000 0.23634 0.23653 0.22987 D4 3.13452 0.00001 0.00000 0.20743 0.20714 -2.94153 D5 2.10433 0.00003 0.00000 0.25035 0.25062 2.35494 D6 -1.03768 0.00002 0.00000 0.22144 0.22122 -0.81646 D7 -3.13268 0.00000 0.00000 -0.02581 -0.02528 3.12522 D8 -0.00380 -0.00001 0.00000 -0.04531 -0.04516 -0.04897 D9 0.00933 0.00001 0.00000 0.00367 0.00348 0.01281 D10 3.13821 -0.00000 0.00000 -0.01583 -0.01640 3.12181 D11 -2.94610 0.00001 0.00000 -0.14185 -0.14165 -3.08775 D12 -0.06415 -0.00001 0.00000 -0.14817 -0.14780 -0.21195 D13 1.67021 -0.00002 0.00000 -0.15047 -0.15028 1.51993 D14 -1.54130 -0.00002 0.00000 -0.14584 -0.14615 -1.68744 D15 0.20782 0.00002 0.00000 -0.12333 -0.12336 0.08446 D16 3.08977 -0.00000 0.00000 -0.12965 -0.12951 2.96027 D17 -1.45906 -0.00001 0.00000 -0.13195 -0.13199 -1.59105 D18 1.61262 -0.00001 0.00000 -0.12732 -0.12785 1.48477 D19 -0.56038 -0.00001 0.00000 0.00134 0.00104 -0.55934 D20 -3.02780 -0.00022 0.00000 -0.05469 -0.06180 -3.08960 D21 3.12029 0.00010 0.00000 0.22856 0.21917 -2.94373 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.367796 0.001800 NO RMS Displacement 0.085803 0.001200 NO Predicted change in Energy=-7.200248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032181 -0.017298 -0.012960 2 6 0 0.178449 -0.116513 1.480152 3 6 0 1.329376 0.066486 2.155488 4 6 0 1.438755 -0.015941 3.599260 5 1 0 2.371644 0.187185 4.091658 6 1 0 0.556059 -0.038654 4.209711 7 1 0 2.266113 0.261720 1.637891 8 1 0 -0.708845 -0.325943 2.081284 9 1 0 -0.509332 0.899752 -0.286943 10 1 0 0.998638 -0.005836 -0.530152 11 1 0 -0.562177 -0.852058 -0.404943 12 35 0 1.830042 -2.390669 3.996029 13 6 0 1.264261 2.377586 4.069706 14 7 0 1.042372 3.519152 4.249617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503536 0.000000 3 C 2.528221 1.346923 0.000000 4 C 3.876414 2.467612 1.450253 0.000000 5 H 4.728931 3.423785 2.202191 1.074243 0.000000 6 H 4.255097 2.756654 2.197477 1.073461 1.833381 7 H 2.791704 2.127507 1.087888 2.146762 2.457167 8 H 2.242820 1.092022 2.076982 2.648120 3.714070 9 H 1.099674 2.151386 3.168698 4.442534 5.289605 10 H 1.096202 2.174001 2.706895 4.152812 4.825301 11 H 1.097150 2.154793 3.313232 4.553731 5.468707 12 Br 4.993715 3.772159 3.110606 2.439235 2.635870 13 C 4.890976 3.755704 3.001608 2.445554 2.454513 14 N 5.629966 4.651275 4.048289 3.616208 3.590810 6 7 8 9 10 6 H 0.000000 7 H 3.103026 0.000000 8 H 2.492532 3.064690 0.000000 9 H 4.715459 3.437320 2.674067 0.000000 10 H 4.760593 2.525567 3.136490 1.775730 0.000000 11 H 4.817376 3.662362 2.545513 1.756575 1.779863 12 Br 2.683405 3.575772 3.791476 5.885864 5.183143 13 C 2.521778 3.375548 3.893075 4.930518 5.187480 14 N 3.591111 4.350807 4.749019 5.463461 5.939161 11 12 13 14 11 H 0.000000 12 Br 5.240095 0.000000 13 C 5.812827 4.802269 0.000000 14 N 6.583842 5.967471 1.176765 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.690951 2.992624 0.032367 2 6 0 -1.145988 1.651813 -0.374893 3 6 0 -0.859220 0.646382 0.474269 4 6 0 -0.352307 -0.645262 0.052452 5 1 0 -0.186311 -1.429932 0.767110 6 1 0 -0.365502 -0.920690 -0.984989 7 1 0 -0.968081 0.763952 1.550292 8 1 0 -0.988983 1.449980 -1.436555 9 1 0 -2.747808 3.083209 -0.257687 10 1 0 -1.621641 3.163955 1.112877 11 1 0 -1.161786 3.803832 -0.483057 12 35 0 2.061484 -0.301837 -0.021959 13 6 0 -2.490061 -1.832619 0.021986 14 7 0 -3.554379 -2.318236 -0.105214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5628358 0.7548770 0.5218946 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.8463272133 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.690951 2.992624 0.032367 2 C 2 1.9255 1.100 -1.145988 1.651813 -0.374893 3 C 3 1.9255 1.100 -0.859220 0.646382 0.474269 4 C 4 1.9255 1.100 -0.352307 -0.645262 0.052452 5 H 5 1.4430 1.100 -0.186311 -1.429932 0.767110 6 H 6 1.4430 1.100 -0.365502 -0.920690 -0.984989 7 H 7 1.4430 1.100 -0.968081 0.763952 1.550292 8 H 8 1.4430 1.100 -0.988983 1.449980 -1.436555 9 H 9 1.4430 1.100 -2.747808 3.083209 -0.257687 10 H 10 1.4430 1.100 -1.621641 3.163955 1.112877 11 H 11 1.4430 1.100 -1.161786 3.803832 -0.483057 12 Br 12 2.0945 1.100 2.061484 -0.301837 -0.021959 13 C 13 1.9255 1.100 -2.490061 -1.832619 0.021986 14 N 14 1.8300 1.100 -3.554379 -2.318236 -0.105214 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001328 0.002411 0.003140 Ang= -0.48 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= 6705075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1494 1323. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 353. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1345 1070. Error on total polarization charges = 0.00993 SCF Done: E(RB3LYP) = -2821.26053601 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0064 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 -0.002499810 -0.001124292 0.003094423 2 6 0.006209020 0.003794710 0.001647758 3 6 0.001428066 -0.002165288 -0.003273459 4 6 0.001272238 0.001892937 0.004173245 5 1 -0.000810129 -0.000454616 -0.000515699 6 1 -0.002116349 -0.001381891 0.002295816 7 1 -0.001084943 -0.000164175 -0.003681814 8 1 -0.001893270 0.000317611 -0.004396375 9 1 -0.000135248 -0.000216011 0.000091959 10 1 -0.000372510 0.000376662 0.002105317 11 1 0.000448418 -0.000387528 -0.000204642 12 35 0.000201979 -0.000899061 -0.000385444 13 6 -0.001096853 0.000127529 -0.001218604 14 7 0.000449391 0.000283413 0.000267518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006209020 RMS 0.002027275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004999095 RMS 0.001649498 Search for a saddle point. Step number 25 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03112 -0.00154 0.00236 0.00510 0.01878 Eigenvalues --- 0.02309 0.02469 0.03093 0.03895 0.05605 Eigenvalues --- 0.06939 0.06965 0.07778 0.09853 0.12429 Eigenvalues --- 0.13096 0.14641 0.15845 0.15984 0.16029 Eigenvalues --- 0.16099 0.21762 0.22050 0.22520 0.29512 Eigenvalues --- 0.31312 0.33677 0.33799 0.33984 0.34009 Eigenvalues --- 0.34096 0.34137 0.34349 0.40784 1.17796 Eigenvalues --- 2.12036 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 -0.59507 0.52581 -0.26110 -0.24651 0.22033 D12 R13 R14 A18 A19 1 0.20574 -0.17366 -0.16792 -0.16625 -0.14445 RFO step: Lambda0=8.385133171D-05 Lambda=-2.10396638D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15929116 RMS(Int)= 0.02825907 Iteration 2 RMS(Cart)= 0.04883504 RMS(Int)= 0.00373079 Iteration 3 RMS(Cart)= 0.00138014 RMS(Int)= 0.00357521 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00357521 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00357521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84127 -0.00489 0.00000 -0.02224 -0.02221 2.81906 R2 2.07808 -0.00015 0.00000 -0.00009 -0.00009 2.07800 R3 2.07152 -0.00131 0.00000 -0.00551 -0.00544 2.06608 R4 2.07331 0.00013 0.00000 -0.00062 -0.00062 2.07269 R5 2.54532 -0.00307 0.00000 0.00552 0.00547 2.55079 R6 2.06362 -0.00094 0.00000 -0.00358 -0.00358 2.06005 R7 2.74058 0.00446 0.00000 0.01663 0.01665 2.75723 R8 2.05581 0.00079 0.00000 0.00386 0.00386 2.05967 R9 2.03002 -0.00111 0.00000 -0.00352 -0.00178 2.02825 R10 2.02855 0.00261 0.00000 0.00805 0.00274 2.03129 R11 4.60949 0.00084 0.00000 0.02266 0.02266 4.63215 R12 4.62143 -0.00098 0.00000 0.04252 0.04275 4.66418 R13 4.63836 0.00069 0.00000 0.06268 0.06272 4.70107 R14 4.76547 0.00079 0.00000 0.00992 0.01114 4.77661 R15 2.22376 0.00024 0.00000 0.00081 0.00081 2.22458 A1 1.92875 0.00042 0.00000 0.00063 0.00053 1.92928 A2 1.96433 -0.00261 0.00000 -0.02376 -0.02379 1.94053 A3 1.93616 0.00069 0.00000 0.00957 0.00958 1.94574 A4 1.88376 0.00077 0.00000 0.00001 -0.00013 1.88363 A5 1.85325 0.00014 0.00000 0.00601 0.00596 1.85921 A6 1.89336 0.00076 0.00000 0.00915 0.00921 1.90258 A7 2.17983 0.00032 0.00000 0.00473 0.00452 2.18436 A8 2.07176 -0.00500 0.00000 -0.07844 -0.07841 1.99335 A9 2.03124 0.00469 0.00000 0.07414 0.07419 2.10542 A10 2.16021 -0.00084 0.00000 -0.00764 -0.00746 2.15275 A11 2.11951 -0.00342 0.00000 -0.04674 -0.04698 2.07253 A12 2.00305 0.00426 0.00000 0.05508 0.05485 2.05789 A13 2.10722 -0.00062 0.00000 0.00485 0.00679 2.11401 A14 2.10055 0.00097 0.00000 0.00902 0.01137 2.11192 A15 1.80222 -0.00052 0.00000 -0.02289 -0.02278 1.77944 A16 1.70167 -0.00123 0.00000 0.04090 0.03953 1.74120 A17 2.04590 -0.00028 0.00000 -0.00368 -0.00867 2.03722 A18 1.54101 0.00024 0.00000 -0.01304 -0.01366 1.52736 A19 1.58960 -0.00004 0.00000 -0.00374 -0.00460 1.58500 A20 2.77345 0.00175 0.00000 -0.01594 -0.01504 2.75841 A21 0.75416 0.00010 0.00000 -0.00574 -0.00777 0.74639 A22 2.82214 -0.00009 0.00000 0.12570 0.13098 2.95312 A23 2.62205 -0.00022 0.00000 -0.05787 -0.07313 2.54893 A24 3.08565 0.00016 0.00000 -0.09338 -0.09869 2.98696 A25 3.00382 0.00041 0.00000 -0.10054 -0.10208 2.90174 D1 -1.87754 -0.00021 0.00000 0.09711 0.09738 -1.78016 D2 1.23425 0.00026 0.00000 0.11620 0.11586 1.35011 D3 0.22987 -0.00071 0.00000 0.08137 0.08169 0.31156 D4 -2.94153 -0.00024 0.00000 0.10046 0.10017 -2.84136 D5 2.35494 -0.00107 0.00000 0.08334 0.08360 2.43854 D6 -0.81646 -0.00060 0.00000 0.10243 0.10208 -0.71438 D7 3.12522 0.00011 0.00000 -0.00081 0.00001 3.12522 D8 -0.04897 0.00056 0.00000 0.02749 0.02739 -0.02158 D9 0.01281 -0.00020 0.00000 -0.01717 -0.01717 -0.00436 D10 3.12181 0.00025 0.00000 0.01113 0.01021 3.13202 D11 -3.08775 0.00039 0.00000 0.24301 0.24324 -2.84451 D12 -0.21195 0.00066 0.00000 0.28743 0.28829 0.07634 D13 1.51993 0.00061 0.00000 0.27147 0.27189 1.79182 D14 -1.68744 0.00073 0.00000 0.28165 0.28116 -1.40628 D15 0.08446 0.00009 0.00000 0.21807 0.21779 0.30225 D16 2.96027 0.00037 0.00000 0.26250 0.26284 -3.06008 D17 -1.59105 0.00031 0.00000 0.24653 0.24644 -1.34461 D18 1.48477 0.00044 0.00000 0.25672 0.25571 1.74048 D19 -0.55934 -0.00095 0.00000 -0.00438 -0.00618 -0.56552 D20 -3.08960 -0.00021 0.00000 -0.05910 -0.06534 3.12824 D21 -2.94373 -0.00047 0.00000 0.21470 0.19555 -2.74818 Item Value Threshold Converged? Maximum Force 0.004999 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.625411 0.001800 NO RMS Displacement 0.201246 0.001200 NO Predicted change in Energy=-1.724719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027140 0.021557 0.015219 2 6 0 0.194723 -0.014741 1.497114 3 6 0 1.378641 -0.023927 2.145389 4 6 0 1.496608 -0.039870 3.599590 5 1 0 2.417634 0.222173 4.084382 6 1 0 0.625597 -0.115305 4.224956 7 1 0 2.297386 -0.024254 1.558993 8 1 0 -0.742996 -0.023121 2.052986 9 1 0 -0.234924 1.035959 -0.318682 10 1 0 0.948839 -0.272677 -0.493952 11 1 0 -0.787670 -0.635192 -0.313086 12 35 0 2.057352 -2.385514 4.037811 13 6 0 1.137789 2.355378 4.074917 14 7 0 0.711419 3.448504 4.170161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491781 0.000000 3 C 2.523142 1.349818 0.000000 4 C 3.874380 2.473043 1.459065 0.000000 5 H 4.723642 3.419272 2.213542 1.073303 0.000000 6 H 4.254264 2.763492 2.213600 1.074911 1.828948 7 H 2.745788 2.103595 1.089932 2.192151 2.540231 8 H 2.178899 1.090129 2.123649 2.721781 3.765146 9 H 1.099628 2.141421 3.130271 4.416839 5.204353 10 H 1.093324 2.144659 2.685652 4.136585 4.833568 11 H 1.096822 2.151018 3.333264 4.569613 5.508791 12 Br 5.108522 3.942727 3.101452 2.451228 2.632871 13 C 4.812630 3.626556 3.072813 2.468178 2.487701 14 N 5.429157 4.405250 4.074637 3.620888 3.650718 6 7 8 9 10 6 H 0.000000 7 H 3.148099 0.000000 8 H 2.568851 3.080252 0.000000 9 H 4.765559 3.326005 2.646620 0.000000 10 H 4.732583 2.468780 3.067813 1.773286 0.000000 11 H 4.781363 3.659985 2.444366 1.760201 1.783141 12 Br 2.690501 3.431866 4.166819 5.995002 5.121499 13 C 2.527673 3.652011 3.644560 4.788415 5.274177 14 N 3.565264 4.625315 4.318557 5.183208 5.971391 11 12 13 14 11 H 0.000000 12 Br 5.485261 0.000000 13 C 5.648493 4.829393 0.000000 14 N 6.246867 5.988725 1.177195 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.985774 2.834348 0.014494 2 6 0 -1.415002 1.508134 -0.360724 3 6 0 -0.810411 0.653132 0.491009 4 6 0 -0.282872 -0.645029 0.084375 5 1 0 -0.057828 -1.404110 0.809034 6 1 0 -0.294618 -0.949192 -0.946538 7 1 0 -0.703184 0.942671 1.536294 8 1 0 -1.530637 1.253615 -1.414399 9 1 0 -3.080316 2.772940 0.100443 10 1 0 -1.591506 3.176680 0.975077 11 1 0 -1.774872 3.592975 -0.749065 12 35 0 2.124314 -0.199030 -0.038341 13 6 0 -2.370037 -1.962461 0.080618 14 7 0 -3.447638 -2.392610 -0.118218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6291782 0.7250491 0.5144350 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 392.8174280843 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.985774 2.834348 0.014494 2 C 2 1.9255 1.100 -1.415002 1.508134 -0.360724 3 C 3 1.9255 1.100 -0.810411 0.653132 0.491009 4 C 4 1.9255 1.100 -0.282872 -0.645029 0.084375 5 H 5 1.4430 1.100 -0.057828 -1.404110 0.809034 6 H 6 1.4430 1.100 -0.294618 -0.949192 -0.946538 7 H 7 1.4430 1.100 -0.703184 0.942671 1.536294 8 H 8 1.4430 1.100 -1.530637 1.253615 -1.414399 9 H 9 1.4430 1.100 -3.080316 2.772940 0.100443 10 H 10 1.4430 1.100 -1.591506 3.176680 0.975077 11 H 11 1.4430 1.100 -1.774872 3.592975 -0.749065 12 Br 12 2.0945 1.100 2.124314 -0.199030 -0.038341 13 C 13 1.9255 1.100 -2.370037 -1.962461 0.080618 14 N 14 1.8300 1.100 -3.447638 -2.392610 -0.118218 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999483 0.005510 -0.006757 -0.030946 Ang= 3.68 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= 6786048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1416 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 827 76. Error on total polarization charges = 0.00989 SCF Done: E(RB3LYP) = -2821.26010285 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0065 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 0.002501795 0.000627410 -0.003107691 2 6 0.000953387 -0.001820749 0.003036968 3 6 -0.007814495 -0.000342421 0.000385374 4 6 0.003575873 -0.000496651 -0.002822737 5 1 0.000520540 -0.000284320 -0.000725613 6 1 -0.002127979 0.000745931 -0.000201145 7 1 0.000358025 0.000565389 0.002636106 8 1 0.002278412 0.001150270 0.004806057 9 1 -0.000654737 -0.000122685 -0.000400612 10 1 0.000495777 0.000441240 -0.002183879 11 1 0.000781509 -0.000456827 0.000343178 12 35 -0.000341225 0.000088467 -0.000831434 13 6 -0.001323928 -0.000411211 -0.001343661 14 7 0.000797045 0.000316157 0.000409089 ------------------------------------------------------------------- Cartesian Forces: Max 0.007814495 RMS 0.001995833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006773814 RMS 0.001829734 Search for a saddle point. Step number 26 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03107 0.00162 0.00208 0.00450 0.01884 Eigenvalues --- 0.02322 0.02478 0.03103 0.03897 0.05605 Eigenvalues --- 0.06940 0.06964 0.07796 0.10249 0.12280 Eigenvalues --- 0.12591 0.14585 0.15409 0.15937 0.16031 Eigenvalues --- 0.16094 0.21578 0.21969 0.22182 0.29572 Eigenvalues --- 0.31367 0.33430 0.33792 0.33984 0.34007 Eigenvalues --- 0.34050 0.34137 0.34351 0.40802 1.17796 Eigenvalues --- 2.02513 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 0.59325 -0.52691 0.26115 0.24435 -0.22577 D12 R13 R14 A18 A19 1 -0.20897 0.17484 0.17038 0.16657 0.14363 RFO step: Lambda0=5.120300407D-06 Lambda=-2.10041509D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09192994 RMS(Int)= 0.00957489 Iteration 2 RMS(Cart)= 0.00783176 RMS(Int)= 0.00442840 Iteration 3 RMS(Cart)= 0.00011594 RMS(Int)= 0.00442768 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00442768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81906 0.00497 0.00000 0.01331 0.01335 2.83241 R2 2.07800 0.00017 0.00000 -0.00073 -0.00073 2.07727 R3 2.06608 0.00131 0.00000 0.00312 0.00314 2.06923 R4 2.07269 -0.00041 0.00000 0.00108 0.00108 2.07378 R5 2.55079 -0.00677 0.00000 -0.01401 -0.01401 2.53677 R6 2.06005 0.00048 0.00000 0.00151 0.00151 2.06155 R7 2.75723 -0.00541 0.00000 -0.01109 -0.01106 2.74618 R8 2.05967 -0.00112 0.00000 -0.00272 -0.00272 2.05695 R9 2.02825 -0.00023 0.00000 -0.00294 -0.00116 2.02709 R10 2.03129 0.00135 0.00000 0.01209 0.00664 2.03793 R11 4.63215 -0.00031 0.00000 -0.02733 -0.02733 4.60482 R12 4.66418 -0.00066 0.00000 -0.00177 -0.00147 4.66271 R13 4.70107 0.00046 0.00000 0.00059 0.00059 4.70166 R14 4.77661 0.00021 0.00000 0.01143 0.01265 4.78926 R15 2.22458 0.00004 0.00000 -0.00007 -0.00007 2.22451 A1 1.92928 0.00032 0.00000 0.00612 0.00604 1.93532 A2 1.94053 0.00262 0.00000 0.01254 0.01255 1.95308 A3 1.94574 -0.00112 0.00000 -0.00916 -0.00914 1.93661 A4 1.88363 -0.00109 0.00000 0.00138 0.00124 1.88487 A5 1.85921 -0.00003 0.00000 -0.00259 -0.00259 1.85662 A6 1.90258 -0.00084 0.00000 -0.00879 -0.00876 1.89382 A7 2.18436 -0.00088 0.00000 -0.00380 -0.00381 2.18055 A8 1.99335 0.00587 0.00000 0.04729 0.04729 2.04064 A9 2.10542 -0.00499 0.00000 -0.04350 -0.04350 2.06192 A10 2.15275 0.00040 0.00000 0.00395 0.00403 2.15678 A11 2.07253 0.00228 0.00000 0.02225 0.02220 2.09473 A12 2.05789 -0.00268 0.00000 -0.02622 -0.02627 2.03163 A13 2.11401 0.00003 0.00000 -0.00267 -0.00121 2.11280 A14 2.11192 -0.00110 0.00000 -0.00908 -0.00759 2.10433 A15 1.77944 -0.00098 0.00000 -0.00729 -0.00715 1.77229 A16 1.74120 -0.00098 0.00000 -0.02146 -0.02251 1.71869 A17 2.03722 0.00098 0.00000 0.00808 0.00508 2.04230 A18 1.52736 0.00069 0.00000 0.01279 0.01238 1.53974 A19 1.58500 0.00090 0.00000 0.01349 0.01282 1.59782 A20 2.75841 0.00198 0.00000 0.02828 0.02899 2.78740 A21 0.74639 0.00040 0.00000 0.00268 0.00113 0.74752 A22 2.95312 -0.00043 0.00000 -0.13923 -0.12963 2.82348 A23 2.54893 -0.00001 0.00000 0.09369 0.07340 2.62233 A24 2.98696 0.00051 0.00000 0.11017 0.10361 3.09057 A25 2.90174 0.00034 0.00000 0.11014 0.10330 3.00504 D1 -1.78016 -0.00088 0.00000 -0.15854 -0.15857 -1.93873 D2 1.35011 -0.00117 0.00000 -0.16028 -0.16037 1.18974 D3 0.31156 -0.00032 0.00000 -0.14456 -0.14453 0.16703 D4 -2.84136 -0.00061 0.00000 -0.14630 -0.14633 -2.98769 D5 2.43854 -0.00033 0.00000 -0.15343 -0.15341 2.28513 D6 -0.71438 -0.00063 0.00000 -0.15517 -0.15521 -0.86959 D7 3.12522 -0.00025 0.00000 0.00580 0.00576 3.13098 D8 -0.02158 -0.00030 0.00000 0.00026 0.00017 -0.02141 D9 -0.00436 -0.00001 0.00000 0.00708 0.00702 0.00266 D10 3.13202 -0.00006 0.00000 0.00153 0.00144 3.13345 D11 -2.84451 -0.00027 0.00000 -0.03514 -0.03494 -2.87946 D12 0.07634 -0.00062 0.00000 -0.05409 -0.05361 0.02273 D13 1.79182 -0.00050 0.00000 -0.04522 -0.04500 1.74682 D14 -1.40628 -0.00018 0.00000 -0.04626 -0.04694 -1.45322 D15 0.30225 -0.00024 0.00000 -0.02977 -0.02968 0.27257 D16 -3.06008 -0.00059 0.00000 -0.04872 -0.04834 -3.10842 D17 -1.34461 -0.00046 0.00000 -0.03985 -0.03973 -1.38434 D18 1.74048 -0.00015 0.00000 -0.04089 -0.04167 1.69881 D19 -0.56552 0.00015 0.00000 0.00143 0.00086 -0.56466 D20 3.12824 -0.00026 0.00000 0.09294 0.08034 -3.07461 D21 -2.74818 -0.00092 0.00000 -0.18695 -0.20668 -2.95486 Item Value Threshold Converged? Maximum Force 0.006774 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.320776 0.001800 NO RMS Displacement 0.091856 0.001200 NO Predicted change in Energy=-1.325111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033112 0.014180 0.007544 2 6 0 0.185617 -0.028736 1.497995 3 6 0 1.358050 -0.012202 2.151580 4 6 0 1.471150 -0.042171 3.600077 5 1 0 2.392385 0.209682 4.088506 6 1 0 0.589250 -0.101005 4.217967 7 1 0 2.292234 0.015368 1.593587 8 1 0 -0.731615 -0.064192 2.087526 9 1 0 -0.404672 0.969758 -0.314243 10 1 0 0.993039 -0.107768 -0.504968 11 1 0 -0.649617 -0.771559 -0.339978 12 35 0 1.988727 -2.389449 4.000373 13 6 0 1.149215 2.364297 4.039781 14 7 0 0.860662 3.492767 4.210051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498847 0.000000 3 C 2.520525 1.342403 0.000000 4 C 3.870067 2.464047 1.453214 0.000000 5 H 4.717907 3.411367 2.206981 1.072692 0.000000 6 H 4.248555 2.750708 2.206557 1.078424 1.834280 7 H 2.760284 2.109246 1.088493 2.168753 2.504478 8 H 2.217493 1.090926 2.091293 2.672166 3.719988 9 H 1.099242 2.151659 3.186176 4.456973 5.271191 10 H 1.094988 2.161026 2.683209 4.133314 4.812375 11 H 1.097395 2.151173 3.288649 4.533618 5.461509 12 Br 5.054161 3.884079 3.076864 2.436768 2.631766 13 C 4.798715 3.621574 3.042476 2.467401 2.488013 14 N 5.517833 4.495767 4.095059 3.638757 3.624858 6 7 8 9 10 6 H 0.000000 7 H 3.130666 0.000000 8 H 2.506954 3.064959 0.000000 9 H 4.761864 3.438601 2.635231 0.000000 10 H 4.740170 2.471235 3.114058 1.775115 0.000000 11 H 4.770671 3.607273 2.529796 1.758649 1.779371 12 Br 2.691256 3.415828 4.057840 5.968965 5.147384 13 C 2.534369 3.578802 3.639557 4.828750 5.175928 14 N 3.604016 4.581222 4.437614 5.332531 5.934036 11 12 13 14 11 H 0.000000 12 Br 5.330767 0.000000 13 C 5.679055 4.827467 0.000000 14 N 6.416244 5.993077 1.177158 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.862651 2.894596 0.027167 2 6 0 -1.328094 1.551984 -0.370559 3 6 0 -0.799832 0.653498 0.475437 4 6 0 -0.301313 -0.646399 0.058810 5 1 0 -0.110347 -1.421447 0.775400 6 1 0 -0.321104 -0.934082 -0.980345 7 1 0 -0.718175 0.886148 1.535637 8 1 0 -1.388067 1.289914 -1.427839 9 1 0 -2.955197 2.931292 -0.088278 10 1 0 -1.624122 3.137264 1.067943 11 1 0 -1.456756 3.685154 -0.616683 12 35 0 2.100011 -0.242047 -0.030531 13 6 0 -2.444609 -1.868685 0.039592 14 7 0 -3.501090 -2.373221 -0.082848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6145458 0.7350418 0.5176561 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.2112514103 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.862651 2.894596 0.027167 2 C 2 1.9255 1.100 -1.328094 1.551984 -0.370559 3 C 3 1.9255 1.100 -0.799832 0.653498 0.475437 4 C 4 1.9255 1.100 -0.301313 -0.646399 0.058810 5 H 5 1.4430 1.100 -0.110347 -1.421447 0.775400 6 H 6 1.4430 1.100 -0.321104 -0.934082 -0.980345 7 H 7 1.4430 1.100 -0.718175 0.886148 1.535637 8 H 8 1.4430 1.100 -1.388067 1.289914 -1.427839 9 H 9 1.4430 1.100 -2.955197 2.931292 -0.088278 10 H 10 1.4430 1.100 -1.624122 3.137264 1.067943 11 H 11 1.4430 1.100 -1.456756 3.685154 -0.616683 12 Br 12 2.0945 1.100 2.100011 -0.242047 -0.030531 13 C 13 1.9255 1.100 -2.444609 -1.868685 0.039592 14 N 14 1.8300 1.100 -3.501090 -2.373221 -0.082848 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999909 -0.001600 0.001777 0.013314 Ang= -1.55 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= 6678192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 872 259. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 1460 1325. Error on total polarization charges = 0.00990 SCF Done: E(RB3LYP) = -2821.26130650 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0064 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 -0.000348878 -0.000144534 0.000807506 2 6 -0.000491091 -0.000484666 -0.001233561 3 6 0.001536645 -0.000371315 -0.000128408 4 6 -0.001078462 -0.000657746 0.002396342 5 1 0.000837509 0.000071170 -0.000009595 6 1 0.000418887 0.000467818 -0.000651148 7 1 0.000031411 0.000520440 -0.000321129 8 1 -0.000492225 0.000643375 -0.000868072 9 1 -0.000388674 -0.000142676 0.000188902 10 1 0.000030703 0.000343882 0.000401400 11 1 0.000140205 -0.000269178 -0.000110295 12 35 -0.000109757 0.000111611 -0.000321085 13 6 -0.000477985 -0.000055641 -0.000144236 14 7 0.000391712 -0.000032540 -0.000006621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396342 RMS 0.000637743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749326 RMS 0.000449240 Search for a saddle point. Step number 27 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03126 0.00098 0.00252 0.00406 0.01884 Eigenvalues --- 0.02321 0.02472 0.03099 0.03893 0.05606 Eigenvalues --- 0.06942 0.06966 0.07779 0.10316 0.12521 Eigenvalues --- 0.13112 0.14516 0.15909 0.15974 0.16058 Eigenvalues --- 0.16097 0.21754 0.22031 0.22513 0.29656 Eigenvalues --- 0.31393 0.33687 0.33808 0.33987 0.34011 Eigenvalues --- 0.34111 0.34138 0.34352 0.40918 1.17796 Eigenvalues --- 2.11977 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 -0.59432 0.52661 -0.26973 -0.25329 0.21358 D12 R13 R14 A18 A19 1 0.19714 -0.17436 -0.16836 -0.16614 -0.14570 RFO step: Lambda0=1.186371767D-06 Lambda=-8.48955837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14018771 RMS(Int)= 0.01674814 Iteration 2 RMS(Cart)= 0.01965521 RMS(Int)= 0.00119973 Iteration 3 RMS(Cart)= 0.00041928 RMS(Int)= 0.00115046 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00115046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83241 -0.00123 0.00000 -0.01155 -0.01155 2.82086 R2 2.07727 -0.00003 0.00000 -0.00199 -0.00199 2.07527 R3 2.06923 -0.00020 0.00000 -0.00129 -0.00126 2.06796 R4 2.07378 0.00014 0.00000 0.00356 0.00356 2.07733 R5 2.53677 0.00175 0.00000 0.00716 0.00714 2.54392 R6 2.06155 -0.00008 0.00000 -0.00023 -0.00023 2.06132 R7 2.74618 0.00126 0.00000 0.00977 0.00978 2.75595 R8 2.05695 0.00020 0.00000 0.00113 0.00113 2.05808 R9 2.02709 0.00062 0.00000 0.00560 0.00599 2.03309 R10 2.03793 -0.00066 0.00000 -0.00938 -0.01067 2.02726 R11 4.60482 -0.00018 0.00000 -0.01756 -0.01756 4.58726 R12 4.66271 -0.00010 0.00000 -0.01484 -0.01470 4.64801 R13 4.70166 0.00004 0.00000 -0.03139 -0.03144 4.67023 R14 4.78926 -0.00002 0.00000 0.01014 0.01043 4.79969 R15 2.22451 -0.00013 0.00000 -0.00056 -0.00056 2.22394 A1 1.93532 -0.00015 0.00000 -0.00055 -0.00055 1.93478 A2 1.95308 -0.00047 0.00000 -0.00628 -0.00630 1.94679 A3 1.93661 0.00018 0.00000 -0.00060 -0.00060 1.93600 A4 1.88487 0.00028 0.00000 0.00995 0.00996 1.89483 A5 1.85662 0.00001 0.00000 -0.00044 -0.00044 1.85618 A6 1.89382 0.00018 0.00000 -0.00154 -0.00155 1.89227 A7 2.18055 0.00026 0.00000 0.00316 0.00306 2.18361 A8 2.04064 -0.00117 0.00000 -0.02516 -0.02517 2.01547 A9 2.06192 0.00091 0.00000 0.02219 0.02217 2.08410 A10 2.15678 0.00018 0.00000 0.00275 0.00284 2.15962 A11 2.09473 -0.00036 0.00000 -0.01057 -0.01061 2.08412 A12 2.03163 0.00018 0.00000 0.00782 0.00777 2.03940 A13 2.11280 -0.00023 0.00000 -0.00653 -0.00649 2.10631 A14 2.10433 -0.00005 0.00000 -0.00077 -0.00057 2.10375 A15 1.77229 -0.00048 0.00000 0.00485 0.00476 1.77705 A16 1.71869 -0.00013 0.00000 -0.01990 -0.02022 1.69848 A17 2.04230 0.00027 0.00000 0.00327 0.00288 2.04518 A18 1.53974 0.00025 0.00000 0.00586 0.00590 1.54564 A19 1.59782 0.00035 0.00000 0.00699 0.00692 1.60474 A20 2.78740 0.00057 0.00000 0.01237 0.01230 2.79969 A21 0.74752 0.00006 0.00000 0.00160 0.00127 0.74879 A22 2.82348 -0.00024 0.00000 -0.07515 -0.07287 2.75061 A23 2.62233 0.00020 0.00000 0.03444 0.02850 2.65083 A24 3.09057 0.00006 0.00000 0.05862 0.05546 3.14603 A25 3.00504 0.00013 0.00000 0.05897 0.05797 3.06301 D1 -1.93873 -0.00030 0.00000 -0.22619 -0.22610 -2.16483 D2 1.18974 -0.00032 0.00000 -0.20884 -0.20892 0.98082 D3 0.16703 -0.00036 0.00000 -0.21816 -0.21808 -0.05105 D4 -2.98769 -0.00038 0.00000 -0.20080 -0.20090 3.09460 D5 2.28513 -0.00033 0.00000 -0.22491 -0.22482 2.06031 D6 -0.86959 -0.00035 0.00000 -0.20755 -0.20764 -1.07723 D7 3.13098 0.00005 0.00000 0.02364 0.02376 -3.12845 D8 -0.02141 0.00001 0.00000 0.02368 0.02380 0.00239 D9 0.00266 0.00008 0.00000 0.00642 0.00628 0.00894 D10 3.13345 0.00004 0.00000 0.00645 0.00633 3.13978 D11 -2.87946 -0.00024 0.00000 -0.10642 -0.10644 -2.98590 D12 0.02273 -0.00027 0.00000 -0.12597 -0.12586 -0.10313 D13 1.74682 -0.00017 0.00000 -0.11477 -0.11473 1.63209 D14 -1.45322 -0.00034 0.00000 -0.12993 -0.13005 -1.58327 D15 0.27257 -0.00020 0.00000 -0.10635 -0.10638 0.16620 D16 -3.10842 -0.00024 0.00000 -0.12590 -0.12580 3.04896 D17 -1.38434 -0.00014 0.00000 -0.11470 -0.11466 -1.49900 D18 1.69881 -0.00030 0.00000 -0.12987 -0.12999 1.56882 D19 -0.56466 0.00032 0.00000 0.00477 0.00478 -0.55987 D20 -3.07461 -0.00011 0.00000 0.03743 0.03445 -3.04015 D21 -2.95486 -0.00014 0.00000 -0.13066 -0.13491 -3.08976 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.493822 0.001800 NO RMS Displacement 0.148651 0.001200 NO Predicted change in Energy=-6.020849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033820 -0.007990 -0.000244 2 6 0 0.171431 -0.052743 1.485461 3 6 0 1.334538 0.030007 2.158171 4 6 0 1.435793 -0.032924 3.611677 5 1 0 2.366915 0.179879 4.106862 6 1 0 0.551877 -0.056341 4.219130 7 1 0 2.265848 0.140917 1.604564 8 1 0 -0.761168 -0.165539 2.039889 9 1 0 -0.650847 0.794564 -0.305456 10 1 0 0.999725 0.153552 -0.488574 11 1 0 -0.396628 -0.944259 -0.383032 12 35 0 1.850988 -2.396217 3.979236 13 6 0 1.244770 2.380903 4.043739 14 7 0 1.080474 3.525162 4.264374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492735 0.000000 3 C 2.520331 1.346182 0.000000 4 C 3.874548 2.473823 1.458387 0.000000 5 H 4.727256 3.427245 2.210353 1.075863 0.000000 6 H 4.251334 2.760019 2.206257 1.072779 1.833785 7 H 2.753095 2.106721 1.089091 2.178925 2.504641 8 H 2.195215 1.090804 2.108130 2.704578 3.765182 9 H 1.098188 2.145100 3.255113 4.514724 5.380825 10 H 1.094319 2.150684 2.670697 4.127588 4.794573 11 H 1.099278 2.146801 3.225499 4.488430 5.390733 12 Br 4.984174 3.812046 3.077266 2.427476 2.630350 13 C 4.850465 3.690458 3.014985 2.459620 2.471377 14 N 5.636100 4.620620 4.088612 3.634865 3.587570 6 7 8 9 10 6 H 0.000000 7 H 3.132501 0.000000 8 H 2.546587 3.073475 0.000000 9 H 4.758410 3.547188 2.536654 0.000000 10 H 4.733614 2.446314 3.097691 1.780117 0.000000 11 H 4.782046 3.495272 2.570961 1.759020 1.779362 12 Br 2.687054 3.499746 3.944661 5.899055 5.214144 13 C 2.539886 3.465503 3.810980 5.002532 5.055986 14 N 3.620583 4.464618 4.686284 5.597945 5.827932 11 12 13 14 11 H 0.000000 12 Br 5.117553 0.000000 13 C 5.774703 4.815864 0.000000 14 N 6.614827 5.978104 1.176861 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.684073 2.982644 0.037928 2 6 0 -1.202114 1.631521 -0.374913 3 6 0 -0.819048 0.654943 0.468747 4 6 0 -0.337596 -0.650410 0.031539 5 1 0 -0.179415 -1.443191 0.741439 6 1 0 -0.358556 -0.919335 -1.006775 7 1 0 -0.853624 0.832001 1.542793 8 1 0 -1.165860 1.454756 -1.450689 9 1 0 -2.678012 3.188163 -0.381433 10 1 0 -1.739729 3.073963 1.127010 11 1 0 -1.018527 3.770221 -0.343100 12 35 0 2.064155 -0.302044 -0.022050 13 6 0 -2.513928 -1.796230 0.011288 14 7 0 -3.558736 -2.331407 -0.072148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5733292 0.7517064 0.5213771 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 395.0826589806 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.684073 2.982644 0.037928 2 C 2 1.9255 1.100 -1.202114 1.631521 -0.374913 3 C 3 1.9255 1.100 -0.819048 0.654943 0.468747 4 C 4 1.9255 1.100 -0.337596 -0.650410 0.031539 5 H 5 1.4430 1.100 -0.179415 -1.443191 0.741439 6 H 6 1.4430 1.100 -0.358556 -0.919335 -1.006775 7 H 7 1.4430 1.100 -0.853624 0.832001 1.542793 8 H 8 1.4430 1.100 -1.165860 1.454756 -1.450689 9 H 9 1.4430 1.100 -2.678012 3.188163 -0.381433 10 H 10 1.4430 1.100 -1.739729 3.073963 1.127010 11 H 11 1.4430 1.100 -1.018527 3.770221 -0.343100 12 Br 12 2.0945 1.100 2.064155 -0.302044 -0.022050 13 C 13 1.9255 1.100 -2.513928 -1.796230 0.011288 14 N 14 1.8300 1.100 -3.558736 -2.331407 -0.072148 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999825 -0.003506 0.003614 0.017992 Ang= -2.14 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= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1478 1312. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-14 for 958 916. Error on total polarization charges = 0.00995 SCF Done: E(RB3LYP) = -2821.26146978 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0064 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 0.000810323 0.000389966 -0.001782144 2 6 0.001243250 -0.000140697 0.002664437 3 6 -0.003399921 0.000183529 -0.000425387 4 6 0.004936209 0.000929191 -0.002690843 5 1 -0.001483727 -0.000282152 -0.000942839 6 1 -0.002958335 -0.000416545 0.001791565 7 1 0.000069241 -0.000325164 0.000728982 8 1 0.000904326 -0.000174026 0.001894291 9 1 0.000148107 0.000097325 -0.000364527 10 1 -0.000035513 -0.000111375 -0.000941212 11 1 0.000083281 0.000196146 0.000035105 12 35 -0.000048382 -0.000265925 0.000050308 13 6 -0.000486503 -0.000378184 0.000152884 14 7 0.000217644 0.000297911 -0.000170619 ------------------------------------------------------------------- Cartesian Forces: Max 0.004936209 RMS 0.001371751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003506239 RMS 0.000925738 Search for a saddle point. Step number 28 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03163 0.00112 0.00217 0.00295 0.01909 Eigenvalues --- 0.02208 0.02337 0.03087 0.03420 0.05602 Eigenvalues --- 0.06941 0.06966 0.07670 0.10387 0.12527 Eigenvalues --- 0.13226 0.14471 0.15935 0.16040 0.16057 Eigenvalues --- 0.16117 0.21743 0.21783 0.22662 0.29698 Eigenvalues --- 0.31369 0.33760 0.33811 0.33988 0.34009 Eigenvalues --- 0.34115 0.34137 0.34352 0.41030 1.17796 Eigenvalues --- 2.13428 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 -0.59672 0.52354 -0.27325 -0.26423 0.19602 R14 D12 R13 A18 A19 1 -0.19177 0.18700 -0.16592 -0.16449 -0.13876 RFO step: Lambda0=6.354775739D-06 Lambda=-2.53305814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03271742 RMS(Int)= 0.00071391 Iteration 2 RMS(Cart)= 0.00074337 RMS(Int)= 0.00004849 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82086 0.00296 0.00000 0.00885 0.00885 2.82971 R2 2.07527 0.00007 0.00000 0.00046 0.00046 2.07573 R3 2.06796 0.00037 0.00000 0.00079 0.00079 2.06876 R4 2.07733 -0.00021 0.00000 -0.00103 -0.00103 2.07630 R5 2.54392 -0.00351 0.00000 -0.00562 -0.00562 2.53830 R6 2.06132 0.00021 0.00000 0.00048 0.00048 2.06180 R7 2.75595 -0.00179 0.00000 -0.00520 -0.00520 2.75075 R8 2.05808 -0.00035 0.00000 -0.00073 -0.00073 2.05735 R9 2.03309 -0.00175 0.00000 -0.00483 -0.00482 2.02827 R10 2.02726 0.00315 0.00000 0.00949 0.00944 2.03669 R11 4.58726 0.00025 0.00000 0.00153 0.00153 4.58880 R12 4.64801 -0.00028 0.00000 0.00960 0.00960 4.65761 R13 4.67023 0.00007 0.00000 0.01343 0.01344 4.68366 R14 4.79969 0.00027 0.00000 0.00176 0.00177 4.80146 R15 2.22394 0.00023 0.00000 0.00034 0.00034 2.22428 A1 1.93478 0.00032 0.00000 0.00225 0.00224 1.93702 A2 1.94679 0.00115 0.00000 0.00502 0.00501 1.95180 A3 1.93600 -0.00027 0.00000 -0.00105 -0.00105 1.93495 A4 1.89483 -0.00063 0.00000 -0.00367 -0.00367 1.89116 A5 1.85618 -0.00014 0.00000 -0.00063 -0.00063 1.85555 A6 1.89227 -0.00052 0.00000 -0.00234 -0.00234 1.88993 A7 2.18361 -0.00029 0.00000 -0.00161 -0.00161 2.18200 A8 2.01547 0.00230 0.00000 0.01809 0.01809 2.03356 A9 2.08410 -0.00200 0.00000 -0.01647 -0.01647 2.06762 A10 2.15962 -0.00019 0.00000 -0.00121 -0.00121 2.15841 A11 2.08412 0.00078 0.00000 0.00797 0.00797 2.09209 A12 2.03940 -0.00059 0.00000 -0.00679 -0.00679 2.03261 A13 2.10631 -0.00011 0.00000 0.00128 0.00129 2.10759 A14 2.10375 -0.00026 0.00000 -0.00131 -0.00130 2.10245 A15 1.77705 0.00020 0.00000 0.00027 0.00025 1.77730 A16 1.69848 -0.00023 0.00000 0.00284 0.00280 1.70128 A17 2.04518 0.00034 0.00000 0.00022 0.00021 2.04539 A18 1.54564 0.00011 0.00000 0.00142 0.00143 1.54707 A19 1.60474 -0.00015 0.00000 -0.00238 -0.00238 1.60236 A20 2.79969 0.00014 0.00000 -0.00147 -0.00150 2.79819 A21 0.74879 0.00032 0.00000 -0.00022 -0.00024 0.74856 A22 2.75061 0.00023 0.00000 0.01613 0.01621 2.76682 A23 2.65083 -0.00044 0.00000 -0.00607 -0.00631 2.64452 A24 3.14603 -0.00003 0.00000 -0.01077 -0.01087 3.13516 A25 3.06301 0.00031 0.00000 -0.01184 -0.01191 3.05110 D1 -2.16483 0.00001 0.00000 0.04114 0.04116 -2.12367 D2 0.98082 -0.00001 0.00000 0.03578 0.03575 1.01657 D3 -0.05105 0.00021 0.00000 0.04145 0.04148 -0.00958 D4 3.09460 0.00019 0.00000 0.03609 0.03607 3.13066 D5 2.06031 0.00015 0.00000 0.04117 0.04119 2.10150 D6 -1.07723 0.00013 0.00000 0.03581 0.03579 -1.04144 D7 -3.12845 -0.00003 0.00000 -0.00449 -0.00445 -3.13290 D8 0.00239 -0.00006 0.00000 -0.00785 -0.00783 -0.00543 D9 0.00894 -0.00000 0.00000 0.00115 0.00113 0.01007 D10 3.13978 -0.00003 0.00000 -0.00221 -0.00225 3.13753 D11 -2.98590 0.00010 0.00000 0.02715 0.02716 -2.95874 D12 -0.10313 0.00002 0.00000 0.02804 0.02805 -0.07508 D13 1.63209 -0.00012 0.00000 0.02494 0.02495 1.65704 D14 -1.58327 0.00039 0.00000 0.03227 0.03227 -1.55100 D15 0.16620 0.00012 0.00000 0.03035 0.03034 0.19654 D16 3.04896 0.00004 0.00000 0.03124 0.03124 3.08020 D17 -1.49900 -0.00010 0.00000 0.02814 0.02814 -1.47087 D18 1.56882 0.00041 0.00000 0.03547 0.03546 1.60428 D19 -0.55987 -0.00059 0.00000 -0.00203 -0.00203 -0.56191 D20 -3.04015 -0.00041 0.00000 -0.00552 -0.00566 -3.04581 D21 -3.08976 -0.00020 0.00000 0.02825 0.02807 -3.06170 Item Value Threshold Converged? Maximum Force 0.003506 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.101927 0.001800 NO RMS Displacement 0.032740 0.001200 NO Predicted change in Energy=-1.259252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033959 -0.001077 0.000606 2 6 0 0.175702 -0.045936 1.490626 3 6 0 1.340470 0.019267 2.156417 4 6 0 1.444977 -0.037577 3.607184 5 1 0 2.372352 0.184473 4.099800 6 1 0 0.557616 -0.067666 4.218149 7 1 0 2.275541 0.107121 1.605778 8 1 0 -0.747290 -0.137575 2.065162 9 1 0 -0.605120 0.837063 -0.308660 10 1 0 1.003263 0.102379 -0.497593 11 1 0 -0.450565 -0.913270 -0.374031 12 35 0 1.876949 -2.397370 3.983164 13 6 0 1.221058 2.378514 4.039747 14 7 0 1.028626 3.520624 4.249448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497418 0.000000 3 C 2.520893 1.343210 0.000000 4 C 3.872945 2.467984 1.455636 0.000000 5 H 4.722912 3.418501 2.206539 1.073314 0.000000 6 H 4.250449 2.754218 2.207070 1.077773 1.835987 7 H 2.759161 2.108556 1.088705 2.171727 2.497099 8 H 2.211645 1.091057 2.095631 2.682138 3.738400 9 H 1.098429 2.150999 3.245106 4.505743 5.359639 10 H 1.094740 2.158672 2.676637 4.130846 4.797621 11 H 1.098732 2.149749 3.237375 4.495552 5.402691 12 Br 4.999960 3.825733 3.076516 2.428288 2.631528 13 C 4.835940 3.669979 3.021132 2.464700 2.478488 14 N 5.607530 4.589001 4.091152 3.639594 3.599708 6 7 8 9 10 6 H 0.000000 7 H 3.131501 0.000000 8 H 2.518535 3.067314 0.000000 9 H 4.760513 3.534981 2.570051 0.000000 10 H 4.739803 2.458227 3.112833 1.778300 0.000000 11 H 4.776986 3.520297 2.576706 1.758359 1.777759 12 Br 2.687635 3.476106 3.958792 5.919626 5.204734 13 C 2.540822 3.492187 3.755540 4.961818 5.080913 14 N 3.619206 4.493973 4.615994 5.535970 5.849738 11 12 13 14 11 H 0.000000 12 Br 5.158006 0.000000 13 C 5.754268 4.821044 0.000000 14 N 6.574494 5.984414 1.177039 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.725603 2.962709 0.034279 2 6 0 -1.230355 1.609925 -0.374335 3 6 0 -0.813587 0.653679 0.471899 4 6 0 -0.327531 -0.649084 0.041278 5 1 0 -0.163920 -1.436334 0.752243 6 1 0 -0.349243 -0.923230 -1.000819 7 1 0 -0.816588 0.840024 1.544534 8 1 0 -1.214125 1.400085 -1.444899 9 1 0 -2.748534 3.133004 -0.327876 10 1 0 -1.719810 3.086906 1.121936 11 1 0 -1.106062 3.755837 -0.406551 12 35 0 2.072876 -0.288093 -0.024436 13 6 0 -2.501257 -1.810591 0.017610 14 7 0 -3.548910 -2.338981 -0.075386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5848370 0.7472555 0.5205263 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9321398365 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.725603 2.962709 0.034279 2 C 2 1.9255 1.100 -1.230355 1.609925 -0.374335 3 C 3 1.9255 1.100 -0.813587 0.653679 0.471899 4 C 4 1.9255 1.100 -0.327531 -0.649084 0.041278 5 H 5 1.4430 1.100 -0.163920 -1.436334 0.752243 6 H 6 1.4430 1.100 -0.349243 -0.923230 -1.000819 7 H 7 1.4430 1.100 -0.816588 0.840024 1.544534 8 H 8 1.4430 1.100 -1.214125 1.400085 -1.444899 9 H 9 1.4430 1.100 -2.748534 3.133004 -0.327876 10 H 10 1.4430 1.100 -1.719810 3.086906 1.121936 11 H 11 1.4430 1.100 -1.106062 3.755837 -0.406551 12 Br 12 2.0945 1.100 2.072876 -0.288093 -0.024436 13 C 13 1.9255 1.100 -2.501257 -1.810591 0.017610 14 N 14 1.8300 1.100 -3.548910 -2.338981 -0.075386 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000938 -0.000819 -0.004005 Ang= 0.48 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= 6696108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 798 342. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-14 for 960 918. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26159063 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0064 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 -0.000112678 -0.000038828 0.000307991 2 6 -0.000095838 0.000167527 -0.000323377 3 6 0.000298009 -0.000034430 -0.000084228 4 6 -0.000221693 0.000011501 0.000458924 5 1 0.000193082 0.000070222 0.000056924 6 1 0.000145411 -0.000069798 -0.000174269 7 1 -0.000023002 -0.000008700 -0.000100102 8 1 -0.000090723 -0.000051965 -0.000242014 9 1 0.000020839 0.000029157 0.000031397 10 1 0.000014441 0.000000291 0.000092462 11 1 -0.000045758 -0.000000603 0.000035283 12 35 0.000027600 -0.000009053 -0.000082728 13 6 -0.000351386 -0.000125307 0.000202226 14 7 0.000241695 0.000059985 -0.000178489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458924 RMS 0.000160789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453475 RMS 0.000114137 Search for a saddle point. Step number 29 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03179 0.00038 0.00165 0.00254 0.01904 Eigenvalues --- 0.02170 0.02332 0.03068 0.03388 0.05603 Eigenvalues --- 0.06942 0.06965 0.07679 0.10489 0.12534 Eigenvalues --- 0.13180 0.14432 0.15949 0.16041 0.16077 Eigenvalues --- 0.16110 0.21699 0.21777 0.22637 0.29793 Eigenvalues --- 0.31394 0.33749 0.33820 0.33990 0.34012 Eigenvalues --- 0.34133 0.34140 0.34352 0.41143 1.17796 Eigenvalues --- 2.12930 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 -0.59689 0.52295 -0.26986 -0.26176 0.19815 R14 D12 R13 A18 A19 1 -0.19561 0.19004 -0.16774 -0.16483 -0.13786 RFO step: Lambda0=1.545439314D-08 Lambda=-1.75250766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03372635 RMS(Int)= 0.00080790 Iteration 2 RMS(Cart)= 0.00084355 RMS(Int)= 0.00006203 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00006203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82971 -0.00045 0.00000 -0.00307 -0.00307 2.82664 R2 2.07573 -0.00001 0.00000 0.00028 0.00028 2.07601 R3 2.06876 -0.00003 0.00000 -0.00018 -0.00018 2.06858 R4 2.07630 0.00001 0.00000 -0.00044 -0.00044 2.07587 R5 2.53830 0.00030 0.00000 0.00180 0.00180 2.54010 R6 2.06180 -0.00005 0.00000 -0.00036 -0.00036 2.06143 R7 2.75075 0.00028 0.00000 0.00106 0.00106 2.75181 R8 2.05735 0.00003 0.00000 0.00013 0.00013 2.05748 R9 2.02827 0.00017 0.00000 0.00125 0.00127 2.02954 R10 2.03669 -0.00019 0.00000 -0.00119 -0.00127 2.03543 R11 4.58880 -0.00000 0.00000 0.00471 0.00471 4.59350 R12 4.65761 -0.00010 0.00000 -0.00064 -0.00063 4.65698 R13 4.68366 0.00003 0.00000 0.00444 0.00444 4.68810 R14 4.80146 0.00005 0.00000 -0.00058 -0.00056 4.80090 R15 2.22428 -0.00001 0.00000 0.00001 0.00001 2.22429 A1 1.93702 -0.00001 0.00000 -0.00070 -0.00071 1.93632 A2 1.95180 -0.00012 0.00000 -0.00177 -0.00177 1.95003 A3 1.93495 -0.00003 0.00000 0.00028 0.00028 1.93523 A4 1.89116 0.00005 0.00000 -0.00063 -0.00063 1.89052 A5 1.85555 0.00003 0.00000 0.00084 0.00084 1.85638 A6 1.88993 0.00008 0.00000 0.00217 0.00217 1.89210 A7 2.18200 0.00002 0.00000 -0.00011 -0.00011 2.18188 A8 2.03356 -0.00027 0.00000 -0.00450 -0.00450 2.02906 A9 2.06762 0.00025 0.00000 0.00461 0.00461 2.07224 A10 2.15841 0.00002 0.00000 -0.00034 -0.00034 2.15807 A11 2.09209 -0.00010 0.00000 -0.00167 -0.00167 2.09042 A12 2.03261 0.00009 0.00000 0.00205 0.00204 2.03465 A13 2.10759 0.00001 0.00000 0.00142 0.00142 2.10901 A14 2.10245 -0.00004 0.00000 -0.00042 -0.00041 2.10204 A15 1.77730 -0.00007 0.00000 -0.00380 -0.00380 1.77349 A16 1.70128 -0.00014 0.00000 0.00438 0.00437 1.70565 A17 2.04539 0.00003 0.00000 0.00075 0.00072 2.04611 A18 1.54707 0.00002 0.00000 -0.00273 -0.00273 1.54434 A19 1.60236 0.00006 0.00000 -0.00028 -0.00028 1.60208 A20 2.79819 0.00020 0.00000 -0.00053 -0.00053 2.79766 A21 0.74856 -0.00000 0.00000 -0.00009 -0.00012 0.74844 A22 2.76682 -0.00008 0.00000 0.01701 0.01711 2.78393 A23 2.64452 0.00012 0.00000 -0.00559 -0.00593 2.63859 A24 3.13516 -0.00002 0.00000 -0.01338 -0.01351 3.12165 A25 3.05110 0.00010 0.00000 -0.01432 -0.01438 3.03672 D1 -2.12367 0.00003 0.00000 0.04229 0.04229 -2.08138 D2 1.01657 0.00005 0.00000 0.04093 0.04093 1.05750 D3 -0.00958 0.00001 0.00000 0.03977 0.03977 0.03019 D4 3.13066 0.00003 0.00000 0.03841 0.03842 -3.11411 D5 2.10150 0.00001 0.00000 0.04152 0.04152 2.14302 D6 -1.04144 0.00003 0.00000 0.04016 0.04016 -1.00128 D7 -3.13290 0.00001 0.00000 -0.00363 -0.00363 -3.13653 D8 -0.00543 0.00004 0.00000 -0.00047 -0.00047 -0.00591 D9 0.01007 -0.00001 0.00000 -0.00225 -0.00224 0.00783 D10 3.13753 0.00002 0.00000 0.00092 0.00092 3.13845 D11 -2.95874 0.00005 0.00000 0.02880 0.02880 -2.92994 D12 -0.07508 0.00005 0.00000 0.03689 0.03690 -0.03818 D13 1.65704 0.00007 0.00000 0.03403 0.03404 1.69108 D14 -1.55100 0.00001 0.00000 0.03419 0.03418 -1.51682 D15 0.19654 0.00002 0.00000 0.02576 0.02576 0.22230 D16 3.08020 0.00002 0.00000 0.03385 0.03386 3.11406 D17 -1.47087 0.00004 0.00000 0.03100 0.03100 -1.43987 D18 1.60428 -0.00001 0.00000 0.03115 0.03114 1.63542 D19 -0.56191 0.00005 0.00000 0.00023 0.00022 -0.56169 D20 -3.04581 -0.00017 0.00000 -0.00804 -0.00821 -3.05402 D21 -3.06170 -0.00001 0.00000 0.03430 0.03407 -3.02762 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.107132 0.001800 NO RMS Displacement 0.033771 0.001200 NO Predicted change in Energy=-8.882406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033652 0.004237 0.004402 2 6 0 0.177950 -0.036760 1.492655 3 6 0 1.346313 0.008146 2.155744 4 6 0 1.452652 -0.039955 3.607255 5 1 0 2.378873 0.191110 4.099363 6 1 0 0.566543 -0.080267 4.218266 7 1 0 2.280698 0.074380 1.600798 8 1 0 -0.747789 -0.106034 2.065537 9 1 0 -0.553571 0.878117 -0.309249 10 1 0 1.006310 0.045688 -0.496064 11 1 0 -0.507130 -0.879351 -0.361015 12 35 0 1.913650 -2.396324 3.986320 13 6 0 1.200399 2.373311 4.038093 14 7 0 0.978987 3.512672 4.233693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495793 0.000000 3 C 2.520191 1.344164 0.000000 4 C 3.872475 2.469091 1.456196 0.000000 5 H 4.722678 3.419198 2.208463 1.073986 0.000000 6 H 4.248265 2.753517 2.206775 1.077102 1.836388 7 H 2.757284 2.108459 1.088773 2.173615 2.503216 8 H 2.207054 1.090864 2.099152 2.687602 3.741759 9 H 1.098578 2.149181 3.231501 4.495197 5.339201 10 H 1.094645 2.155918 2.673779 4.128412 4.798231 11 H 1.098501 2.148345 3.249151 4.504720 5.419398 12 Br 5.015252 3.846890 3.074794 2.430778 2.631354 13 C 4.821251 3.651451 3.026306 2.464367 2.480838 14 N 5.575811 4.555592 4.090782 3.638399 3.607007 6 7 8 9 10 6 H 0.000000 7 H 3.132632 0.000000 8 H 2.522375 3.069246 0.000000 9 H 4.761465 3.511034 2.577960 0.000000 10 H 4.736472 2.453919 3.108325 1.777940 0.000000 11 H 4.770862 3.539817 2.558142 1.758843 1.778887 12 Br 2.689352 3.453957 4.002262 5.938102 5.184443 13 C 2.540528 3.520303 3.719349 4.920507 5.100399 14 N 3.616568 4.521995 4.558255 5.470643 5.864412 11 12 13 14 11 H 0.000000 12 Br 5.201991 0.000000 13 C 5.731284 4.822947 0.000000 14 N 6.527614 5.987572 1.177041 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.769717 2.939262 0.033159 2 6 0 -1.265809 1.590745 -0.373011 3 6 0 -0.808019 0.651624 0.472718 4 6 0 -0.318157 -0.650853 0.043654 5 1 0 -0.144850 -1.435799 0.755882 6 1 0 -0.339196 -0.925841 -0.997541 7 1 0 -0.781975 0.853693 1.542259 8 1 0 -1.281613 1.371364 -1.441471 9 1 0 -2.819474 3.071582 -0.262436 10 1 0 -1.695084 3.090907 1.114678 11 1 0 -1.204100 3.736070 -0.468716 12 35 0 2.081943 -0.272271 -0.026178 13 6 0 -2.482582 -1.828988 0.024468 14 7 0 -3.533713 -2.349032 -0.076049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5959478 0.7432046 0.5197325 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.7220246728 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.769717 2.939262 0.033159 2 C 2 1.9255 1.100 -1.265809 1.590745 -0.373011 3 C 3 1.9255 1.100 -0.808019 0.651624 0.472718 4 C 4 1.9255 1.100 -0.318157 -0.650853 0.043654 5 H 5 1.4430 1.100 -0.144850 -1.435799 0.755882 6 H 6 1.4430 1.100 -0.339196 -0.925841 -0.997541 7 H 7 1.4430 1.100 -0.781975 0.853693 1.542259 8 H 8 1.4430 1.100 -1.281613 1.371364 -1.441471 9 H 9 1.4430 1.100 -2.819474 3.071582 -0.262436 10 H 10 1.4430 1.100 -1.695084 3.090907 1.114678 11 H 11 1.4430 1.100 -1.204100 3.736070 -0.468716 12 Br 12 2.0945 1.100 2.081943 -0.272271 -0.026178 13 C 13 1.9255 1.100 -2.482582 -1.828988 0.024468 14 N 14 1.8300 1.100 -3.533713 -2.349032 -0.076049 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.000646 -0.000967 -0.004625 Ang= 0.55 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= 6633507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1482 1343. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1131 720. Error on total polarization charges = 0.00992 SCF Done: E(RB3LYP) = -2821.26158280 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0064 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 0.000235872 0.000042292 -0.000384622 2 6 0.000513866 -0.000201622 0.000576726 3 6 -0.000800916 -0.000007534 -0.000023289 4 6 0.000666141 0.000040678 -0.000146703 5 1 -0.000217352 -0.000088622 -0.000238004 6 1 -0.000235370 0.000134846 0.000120613 7 1 -0.000008471 0.000071692 0.000112474 8 1 0.000128416 0.000112028 0.000379630 9 1 -0.000110384 -0.000020463 -0.000056163 10 1 -0.000028602 0.000070176 -0.000205982 11 1 0.000042072 -0.000002810 -0.000063408 12 35 -0.000049381 -0.000015494 -0.000100237 13 6 -0.000425249 -0.000209941 0.000158056 14 7 0.000289359 0.000074774 -0.000129091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800916 RMS 0.000257316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814476 RMS 0.000188018 Search for a saddle point. Step number 30 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 21 22 23 24 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03183 0.00148 0.00210 0.00283 0.01903 Eigenvalues --- 0.02113 0.02332 0.03056 0.03329 0.05600 Eigenvalues --- 0.06942 0.06965 0.07672 0.10521 0.12547 Eigenvalues --- 0.13116 0.14336 0.15946 0.16015 0.16080 Eigenvalues --- 0.16103 0.21649 0.21774 0.22600 0.29820 Eigenvalues --- 0.31407 0.33732 0.33820 0.33991 0.34012 Eigenvalues --- 0.34132 0.34141 0.34352 0.41167 1.17796 Eigenvalues --- 2.12331 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 -0.59617 0.52466 -0.26512 -0.25860 0.20300 R14 D12 A18 R13 A19 1 -0.19860 0.19648 -0.16560 -0.16534 -0.13857 RFO step: Lambda0=2.865208616D-07 Lambda=-3.88375106D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02635622 RMS(Int)= 0.00053468 Iteration 2 RMS(Cart)= 0.00050123 RMS(Int)= 0.00020416 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00020416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82664 0.00069 0.00000 0.00180 0.00180 2.82844 R2 2.07601 0.00005 0.00000 -0.00020 -0.00020 2.07581 R3 2.06858 0.00007 0.00000 0.00010 0.00010 2.06868 R4 2.07587 0.00001 0.00000 0.00037 0.00037 2.07624 R5 2.54010 -0.00081 0.00000 -0.00126 -0.00126 2.53884 R6 2.06143 0.00008 0.00000 0.00023 0.00023 2.06166 R7 2.75181 -0.00034 0.00000 0.00001 0.00001 2.75182 R8 2.05748 -0.00006 0.00000 -0.00006 -0.00006 2.05742 R9 2.02954 -0.00033 0.00000 -0.00070 -0.00064 2.02890 R10 2.03543 0.00027 0.00000 0.00101 0.00076 2.03619 R11 4.59350 -0.00002 0.00000 -0.00587 -0.00587 4.58764 R12 4.65698 -0.00006 0.00000 -0.00037 -0.00034 4.65664 R13 4.68810 -0.00000 0.00000 -0.00673 -0.00674 4.68137 R14 4.80090 -0.00003 0.00000 0.00118 0.00124 4.80214 R15 2.22429 0.00000 0.00000 -0.00003 -0.00003 2.22426 A1 1.93632 0.00002 0.00000 0.00061 0.00061 1.93692 A2 1.95003 0.00027 0.00000 0.00098 0.00098 1.95101 A3 1.93523 0.00001 0.00000 -0.00021 -0.00021 1.93501 A4 1.89052 -0.00011 0.00000 0.00057 0.00057 1.89110 A5 1.85638 -0.00008 0.00000 -0.00057 -0.00057 1.85581 A6 1.89210 -0.00013 0.00000 -0.00148 -0.00148 1.89062 A7 2.18188 0.00005 0.00000 0.00008 0.00007 2.18196 A8 2.02906 0.00038 0.00000 0.00249 0.00250 2.03156 A9 2.07224 -0.00043 0.00000 -0.00257 -0.00257 2.06967 A10 2.15807 0.00005 0.00000 0.00047 0.00048 2.15855 A11 2.09042 0.00007 0.00000 0.00086 0.00085 2.09127 A12 2.03465 -0.00012 0.00000 -0.00135 -0.00135 2.03330 A13 2.10901 -0.00009 0.00000 -0.00127 -0.00125 2.10776 A14 2.10204 0.00000 0.00000 -0.00003 0.00000 2.10205 A15 1.77349 -0.00013 0.00000 0.00162 0.00163 1.77512 A16 1.70565 -0.00006 0.00000 -0.00342 -0.00344 1.70220 A17 2.04611 0.00008 0.00000 -0.00017 -0.00024 2.04587 A18 1.54434 0.00010 0.00000 0.00281 0.00281 1.54715 A19 1.60208 0.00007 0.00000 0.00161 0.00159 1.60367 A20 2.79766 0.00019 0.00000 0.00143 0.00145 2.79911 A21 0.74844 0.00001 0.00000 0.00043 0.00037 0.74881 A22 2.78393 -0.00003 0.00000 -0.03216 -0.03177 2.75216 A23 2.63859 0.00005 0.00000 0.01214 0.01099 2.64958 A24 3.12165 0.00002 0.00000 0.02474 0.02439 3.14603 A25 3.03672 0.00015 0.00000 0.02633 0.02617 3.06289 D1 -2.08138 -0.00010 0.00000 -0.03020 -0.03020 -2.11159 D2 1.05750 -0.00012 0.00000 -0.02927 -0.02927 1.02824 D3 0.03019 -0.00005 0.00000 -0.02838 -0.02838 0.00182 D4 -3.11411 -0.00007 0.00000 -0.02744 -0.02744 -3.14155 D5 2.14302 -0.00002 0.00000 -0.02974 -0.02974 2.11328 D6 -1.00128 -0.00004 0.00000 -0.02881 -0.02881 -1.03008 D7 -3.13653 -0.00000 0.00000 0.00288 0.00288 -3.13365 D8 -0.00591 -0.00003 0.00000 0.00044 0.00044 -0.00547 D9 0.00783 0.00001 0.00000 0.00191 0.00191 0.00974 D10 3.13845 -0.00002 0.00000 -0.00052 -0.00052 3.13793 D11 -2.92994 -0.00008 0.00000 -0.01912 -0.01912 -2.94905 D12 -0.03818 -0.00010 0.00000 -0.02609 -0.02607 -0.06425 D13 1.69108 -0.00009 0.00000 -0.02315 -0.02314 1.66793 D14 -1.51682 -0.00004 0.00000 -0.02485 -0.02488 -1.54169 D15 0.22230 -0.00005 0.00000 -0.01677 -0.01677 0.20554 D16 3.11406 -0.00007 0.00000 -0.02374 -0.02372 3.09034 D17 -1.43987 -0.00006 0.00000 -0.02080 -0.02079 -1.46066 D18 1.63542 -0.00001 0.00000 -0.02250 -0.02253 1.61290 D19 -0.56169 -0.00005 0.00000 0.00027 0.00028 -0.56141 D20 -3.05402 -0.00020 0.00000 0.01446 0.01387 -3.04014 D21 -3.02762 -0.00011 0.00000 -0.06219 -0.06288 -3.09051 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.090714 0.001800 NO RMS Displacement 0.026398 0.001200 NO Predicted change in Energy=-1.958930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033928 -0.001646 0.000620 2 6 0 0.175361 -0.044392 1.490054 3 6 0 1.340678 0.016633 2.155854 4 6 0 1.445116 -0.037102 3.607309 5 1 0 2.371539 0.190176 4.100059 6 1 0 0.557733 -0.071223 4.217556 7 1 0 2.275717 0.099077 1.604259 8 1 0 -0.749184 -0.130273 2.062845 9 1 0 -0.591226 0.846172 -0.310869 10 1 0 1.004959 0.084836 -0.497364 11 1 0 -0.465574 -0.906833 -0.371225 12 35 0 1.890437 -2.393951 3.982209 13 6 0 1.211064 2.377929 4.037495 14 7 0 1.026991 3.519564 4.256995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496744 0.000000 3 C 2.520509 1.343495 0.000000 4 C 3.873102 2.468826 1.456200 0.000000 5 H 4.722989 3.419115 2.207425 1.073647 0.000000 6 H 4.249913 2.754305 2.207111 1.077504 1.836308 7 H 2.758156 2.108346 1.088739 2.172707 2.499300 8 H 2.209657 1.090986 2.097083 2.684959 3.740567 9 H 1.098471 2.150368 3.241159 4.503219 5.353932 10 H 1.094700 2.157490 2.675243 4.130006 4.797389 11 H 1.098697 2.149177 3.240596 4.498433 5.407866 12 Br 5.002280 3.830503 3.073878 2.427674 2.631171 13 C 4.831603 3.664666 3.022101 2.464187 2.477273 14 N 5.612648 4.591624 4.096793 3.639614 3.594058 6 7 8 9 10 6 H 0.000000 7 H 3.132059 0.000000 8 H 2.520773 3.068050 0.000000 9 H 4.761129 3.527779 2.571559 0.000000 10 H 4.738653 2.455982 3.110942 1.778263 0.000000 11 H 4.775176 3.525488 2.570637 1.758539 1.778142 12 Br 2.688225 3.466739 3.971876 5.923476 5.195675 13 C 2.541183 3.499614 3.746051 4.950030 5.085834 14 N 3.621533 4.505114 4.614152 5.534530 5.865301 11 12 13 14 11 H 0.000000 12 Br 5.168626 0.000000 13 C 5.747834 4.820316 0.000000 14 N 6.575800 5.982533 1.177026 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.730203 2.961769 0.035335 2 6 0 -1.236392 1.609621 -0.374651 3 6 0 -0.810623 0.655619 0.470085 4 6 0 -0.326680 -0.648083 0.038023 5 1 0 -0.163946 -1.436532 0.748363 6 1 0 -0.348475 -0.920478 -1.004253 7 1 0 -0.805011 0.844989 1.542214 8 1 0 -1.230209 1.399524 -1.445198 9 1 0 -2.760900 3.124707 -0.307816 10 1 0 -1.704151 3.091502 1.122009 11 1 0 -1.123283 3.755298 -0.421933 12 35 0 2.073167 -0.286869 -0.024077 13 6 0 -2.500699 -1.807958 0.014531 14 7 0 -3.542470 -2.349200 -0.070092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5830193 0.7475159 0.5204152 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9274052624 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.730203 2.961769 0.035335 2 C 2 1.9255 1.100 -1.236392 1.609621 -0.374651 3 C 3 1.9255 1.100 -0.810623 0.655619 0.470085 4 C 4 1.9255 1.100 -0.326680 -0.648083 0.038023 5 H 5 1.4430 1.100 -0.163946 -1.436532 0.748363 6 H 6 1.4430 1.100 -0.348475 -0.920478 -1.004253 7 H 7 1.4430 1.100 -0.805011 0.844989 1.542214 8 H 8 1.4430 1.100 -1.230209 1.399524 -1.445198 9 H 9 1.4430 1.100 -2.760900 3.124707 -0.307816 10 H 10 1.4430 1.100 -1.704151 3.091502 1.122009 11 H 11 1.4430 1.100 -1.123283 3.755298 -0.421933 12 Br 12 2.0945 1.100 2.073167 -0.286869 -0.024077 13 C 13 1.9255 1.100 -2.500699 -1.807958 0.014531 14 N 14 1.8300 1.100 -3.542470 -2.349200 -0.070092 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.000512 0.000707 0.003990 Ang= -0.47 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= 6669243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 872 255. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 8.42D-14 for 971 915. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26159557 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0064 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 0.000016501 -0.000024937 0.000000559 2 6 0.000108780 0.000060524 0.000062505 3 6 -0.000126962 -0.000028882 0.000006700 4 6 0.000117467 0.000050571 -0.000003126 5 1 0.000002578 -0.000007342 -0.000053178 6 1 0.000000867 -0.000022259 -0.000039126 7 1 -0.000011092 0.000013973 -0.000002044 8 1 0.000006460 -0.000009445 0.000024115 9 1 -0.000012025 0.000017313 -0.000004197 10 1 -0.000003461 0.000023025 -0.000039640 11 1 -0.000010100 0.000014221 -0.000003132 12 35 0.000000720 -0.000013308 -0.000041389 13 6 -0.000292275 -0.000136803 0.000333948 14 7 0.000202541 0.000063347 -0.000241994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333948 RMS 0.000095575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202620 RMS 0.000043420 Search for a saddle point. Step number 31 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03182 0.00172 0.00204 0.00264 0.01895 Eigenvalues --- 0.02049 0.02333 0.03008 0.03262 0.05596 Eigenvalues --- 0.06942 0.06966 0.07649 0.10584 0.12560 Eigenvalues --- 0.13086 0.14198 0.15956 0.16050 0.16108 Eigenvalues --- 0.16112 0.21600 0.21782 0.22659 0.29900 Eigenvalues --- 0.31418 0.33758 0.33831 0.33991 0.34014 Eigenvalues --- 0.34137 0.34169 0.34352 0.41236 1.17796 Eigenvalues --- 2.13020 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 R14 1 -0.59534 0.52454 -0.26175 -0.25531 -0.20504 D16 D12 R13 A18 A19 1 0.20474 0.19829 -0.16651 -0.16603 -0.13694 RFO step: Lambda0=4.518168007D-08 Lambda=-3.01795987D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082369 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82844 0.00005 0.00000 0.00007 0.00007 2.82851 R2 2.07581 0.00001 0.00000 0.00003 0.00003 2.07584 R3 2.06868 0.00002 0.00000 0.00001 0.00001 2.06869 R4 2.07624 -0.00000 0.00000 -0.00001 -0.00001 2.07623 R5 2.53884 -0.00013 0.00000 -0.00021 -0.00021 2.53863 R6 2.06166 0.00001 0.00000 0.00003 0.00003 2.06169 R7 2.75182 -0.00004 0.00000 -0.00020 -0.00020 2.75162 R8 2.05742 -0.00001 0.00000 -0.00002 -0.00002 2.05740 R9 2.02890 -0.00004 0.00000 -0.00006 -0.00006 2.02884 R10 2.03619 -0.00001 0.00000 -0.00003 -0.00003 2.03616 R11 4.58764 0.00000 0.00000 -0.00072 -0.00072 4.58692 R12 4.65664 -0.00006 0.00000 0.00044 0.00044 4.65707 R13 4.68137 0.00001 0.00000 0.00014 0.00014 4.68150 R14 4.80214 0.00002 0.00000 0.00128 0.00128 4.80342 R15 2.22426 -0.00001 0.00000 0.00000 0.00000 2.22426 A1 1.93692 -0.00000 0.00000 0.00004 0.00004 1.93696 A2 1.95101 0.00005 0.00000 0.00004 0.00004 1.95105 A3 1.93501 -0.00001 0.00000 0.00001 0.00001 1.93502 A4 1.89110 -0.00002 0.00000 -0.00007 -0.00007 1.89103 A5 1.85581 -0.00001 0.00000 -0.00005 -0.00005 1.85576 A6 1.89062 -0.00001 0.00000 0.00002 0.00002 1.89064 A7 2.18196 0.00003 0.00000 0.00000 -0.00000 2.18196 A8 2.03156 0.00001 0.00000 0.00015 0.00015 2.03170 A9 2.06967 -0.00004 0.00000 -0.00015 -0.00015 2.06953 A10 2.15855 0.00001 0.00000 -0.00002 -0.00002 2.15853 A11 2.09127 -0.00001 0.00000 0.00002 0.00002 2.09129 A12 2.03330 -0.00000 0.00000 -0.00000 -0.00000 2.03329 A13 2.10776 -0.00002 0.00000 -0.00007 -0.00007 2.10769 A14 2.10205 -0.00002 0.00000 -0.00022 -0.00022 2.10183 A15 1.77512 -0.00002 0.00000 0.00012 0.00012 1.77524 A16 1.70220 -0.00009 0.00000 -0.00073 -0.00073 1.70147 A17 2.04587 0.00004 0.00000 0.00018 0.00018 2.04604 A18 1.54715 0.00002 0.00000 0.00029 0.00029 1.54744 A19 1.60367 0.00002 0.00000 0.00006 0.00006 1.60373 A20 2.79911 0.00010 0.00000 0.00057 0.00057 2.79968 A21 0.74881 -0.00000 0.00000 -0.00010 -0.00010 0.74871 A22 2.75216 -0.00002 0.00000 0.00157 0.00157 2.75373 A23 2.64958 0.00008 0.00000 -0.00038 -0.00038 2.64920 A24 3.14603 -0.00004 0.00000 -0.00119 -0.00119 3.14485 A25 3.06289 0.00009 0.00000 -0.00123 -0.00123 3.06166 D1 -2.11159 -0.00001 0.00000 0.00018 0.00018 -2.11141 D2 1.02824 -0.00000 0.00000 0.00045 0.00045 1.02868 D3 0.00182 -0.00001 0.00000 0.00014 0.00014 0.00196 D4 -3.14155 -0.00000 0.00000 0.00041 0.00041 -3.14113 D5 2.11328 0.00000 0.00000 0.00021 0.00021 2.11349 D6 -1.03008 0.00001 0.00000 0.00048 0.00048 -1.02960 D7 -3.13365 0.00000 0.00000 0.00002 0.00002 -3.13363 D8 -0.00547 0.00001 0.00000 0.00019 0.00019 -0.00527 D9 0.00974 -0.00001 0.00000 -0.00026 -0.00026 0.00949 D10 3.13793 0.00000 0.00000 -0.00008 -0.00008 3.13785 D11 -2.94905 0.00001 0.00000 -0.00008 -0.00008 -2.94914 D12 -0.06425 0.00000 0.00000 -0.00056 -0.00056 -0.06481 D13 1.66793 0.00001 0.00000 -0.00048 -0.00048 1.66746 D14 -1.54169 0.00001 0.00000 -0.00066 -0.00066 -1.54235 D15 0.20554 0.00000 0.00000 -0.00025 -0.00025 0.20529 D16 3.09034 -0.00001 0.00000 -0.00073 -0.00073 3.08961 D17 -1.46066 -0.00000 0.00000 -0.00065 -0.00065 -1.46131 D18 1.61290 -0.00000 0.00000 -0.00082 -0.00082 1.61207 D19 -0.56141 0.00000 0.00000 0.00009 0.00009 -0.56131 D20 -3.04014 -0.00020 0.00000 -0.00068 -0.00068 -3.04082 D21 -3.09051 0.00002 0.00000 0.00313 0.00313 -3.08738 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004401 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.283449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034019 -0.001257 0.000976 2 6 0 0.175472 -0.044509 1.490430 3 6 0 1.340673 0.016655 2.156195 4 6 0 1.445102 -0.037607 3.607527 5 1 0 2.371465 0.189731 4.100295 6 1 0 0.557596 -0.071745 4.217566 7 1 0 2.275674 0.099799 1.604657 8 1 0 -0.748951 -0.131177 2.063326 9 1 0 -0.591279 0.846573 -0.310253 10 1 0 1.005014 0.085591 -0.497024 11 1 0 -0.465366 -0.906373 -0.371188 12 35 0 1.890052 -2.394234 3.981811 13 6 0 1.211623 2.377875 4.036814 14 7 0 1.026445 3.519648 4.254666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496780 0.000000 3 C 2.520444 1.343383 0.000000 4 C 3.872943 2.468625 1.456095 0.000000 5 H 4.722769 3.418866 2.207263 1.073616 0.000000 6 H 4.249556 2.753912 2.206869 1.077487 1.836366 7 H 2.758083 2.108251 1.088730 2.172606 2.499094 8 H 2.209798 1.090999 2.096905 2.684619 3.740216 9 H 1.098488 2.150440 3.241076 4.503068 5.353711 10 H 1.094705 2.157554 2.675256 4.129915 4.797226 11 H 1.098694 2.149211 3.240591 4.498313 5.407700 12 Br 5.001825 3.829879 3.073610 2.427295 2.631097 13 C 4.830632 3.664099 3.021380 2.464417 2.477344 14 N 5.610308 4.590029 4.095519 3.639797 3.594615 6 7 8 9 10 6 H 0.000000 7 H 3.131854 0.000000 8 H 2.520188 3.067912 0.000000 9 H 4.760710 3.527602 2.571912 0.000000 10 H 4.738386 2.455982 3.111073 1.778237 0.000000 11 H 4.774906 3.525571 2.570644 1.758519 1.778158 12 Br 2.687932 3.466954 3.970686 5.922976 5.195459 13 C 2.541861 3.498174 3.746178 4.948973 5.084579 14 N 3.622057 4.503164 4.613299 5.531803 5.862743 11 12 13 14 11 H 0.000000 12 Br 5.168204 0.000000 13 C 5.747092 4.820406 0.000000 14 N 6.573712 5.982831 1.177029 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.730472 2.960899 0.035433 2 6 0 -1.236115 1.608944 -0.374665 3 6 0 -0.810610 0.654892 0.469970 4 6 0 -0.326148 -0.648472 0.037820 5 1 0 -0.163559 -1.436997 0.748061 6 1 0 -0.347882 -0.920553 -1.004523 7 1 0 -0.805777 0.843887 1.542160 8 1 0 -1.229005 1.399084 -1.445267 9 1 0 -2.761102 3.123662 -0.308058 10 1 0 -1.704911 3.090438 1.122146 11 1 0 -1.123628 3.754699 -0.421459 12 35 0 2.073231 -0.286647 -0.024037 13 6 0 -2.500675 -1.807893 0.014873 14 7 0 -3.543301 -2.347398 -0.070336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5842252 0.7474039 0.5204905 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9579268463 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.730472 2.960899 0.035433 2 C 2 1.9255 1.100 -1.236115 1.608944 -0.374665 3 C 3 1.9255 1.100 -0.810610 0.654892 0.469970 4 C 4 1.9255 1.100 -0.326148 -0.648472 0.037820 5 H 5 1.4430 1.100 -0.163559 -1.436997 0.748061 6 H 6 1.4430 1.100 -0.347882 -0.920553 -1.004523 7 H 7 1.4430 1.100 -0.805777 0.843887 1.542160 8 H 8 1.4430 1.100 -1.229005 1.399084 -1.445267 9 H 9 1.4430 1.100 -2.761102 3.123662 -0.308058 10 H 10 1.4430 1.100 -1.704911 3.090438 1.122146 11 H 11 1.4430 1.100 -1.123628 3.754699 -0.421459 12 Br 12 2.0945 1.100 2.073231 -0.286647 -0.024037 13 C 13 1.9255 1.100 -2.500675 -1.807893 0.014873 14 N 14 1.8300 1.100 -3.543301 -2.347398 -0.070336 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000021 0.000012 0.000009 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= 6651363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1488 1349. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-14 for 923 915. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26159577 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0064 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 -0.000004004 -0.000011275 0.000009853 2 6 0.000014945 0.000034832 -0.000003245 3 6 -0.000028894 -0.000012157 -0.000021485 4 6 0.000127524 0.000016719 0.000027222 5 1 0.000011597 -0.000001436 -0.000030747 6 1 -0.000004107 -0.000003921 -0.000010053 7 1 -0.000003424 0.000008521 -0.000007869 8 1 0.000000074 -0.000000452 0.000001030 9 1 -0.000008074 0.000011772 0.000003086 10 1 -0.000003184 0.000019894 -0.000031472 11 1 -0.000006244 0.000011201 -0.000002902 12 35 0.000001820 -0.000010030 -0.000039638 13 6 -0.000304181 -0.000134218 0.000343821 14 7 0.000206154 0.000070550 -0.000237602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343821 RMS 0.000092314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204071 RMS 0.000036657 Search for a saddle point. Step number 32 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03055 0.00173 0.00222 0.00263 0.01878 Eigenvalues --- 0.01956 0.02332 0.02937 0.03214 0.05578 Eigenvalues --- 0.06943 0.06967 0.07615 0.10645 0.12522 Eigenvalues --- 0.13000 0.13864 0.15946 0.16024 0.16094 Eigenvalues --- 0.16143 0.21517 0.21776 0.22652 0.29975 Eigenvalues --- 0.31461 0.33749 0.33834 0.33992 0.34015 Eigenvalues --- 0.34136 0.34189 0.34353 0.41240 1.17796 Eigenvalues --- 2.12177 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 R14 1 -0.58736 0.52754 -0.27031 -0.26285 -0.20356 D16 D12 A18 R13 A19 1 0.19794 0.19047 -0.17040 -0.16979 -0.14085 RFO step: Lambda0=1.143801987D-09 Lambda=-3.03904604D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158038 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82851 0.00002 0.00000 -0.00006 -0.00006 2.82845 R2 2.07584 0.00000 0.00000 0.00002 0.00002 2.07586 R3 2.06869 0.00002 0.00000 -0.00001 -0.00001 2.06868 R4 2.07623 0.00000 0.00000 -0.00000 -0.00000 2.07623 R5 2.53863 -0.00000 0.00000 -0.00002 -0.00002 2.53861 R6 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R7 2.75162 0.00005 0.00000 0.00022 0.00022 2.75184 R8 2.05740 0.00000 0.00000 0.00001 0.00001 2.05741 R9 2.02884 -0.00002 0.00000 -0.00005 -0.00005 2.02879 R10 2.03616 0.00002 0.00000 0.00007 0.00006 2.03622 R11 4.58692 -0.00000 0.00000 -0.00040 -0.00040 4.58652 R12 4.65707 -0.00004 0.00000 -0.00001 -0.00001 4.65707 R13 4.68150 0.00001 0.00000 0.00062 0.00062 4.68212 R14 4.80342 0.00001 0.00000 0.00128 0.00128 4.80470 R15 2.22426 -0.00000 0.00000 0.00001 0.00001 2.22427 A1 1.93696 -0.00001 0.00000 0.00006 0.00006 1.93702 A2 1.95105 0.00004 0.00000 -0.00002 -0.00002 1.95103 A3 1.93502 -0.00001 0.00000 0.00000 0.00000 1.93502 A4 1.89103 -0.00002 0.00000 -0.00005 -0.00005 1.89098 A5 1.85576 -0.00000 0.00000 -0.00002 -0.00002 1.85574 A6 1.89064 -0.00001 0.00000 0.00004 0.00004 1.89068 A7 2.18196 0.00003 0.00000 0.00002 0.00002 2.18197 A8 2.03170 -0.00002 0.00000 -0.00005 -0.00005 2.03165 A9 2.06953 -0.00002 0.00000 0.00004 0.00004 2.06956 A10 2.15853 0.00002 0.00000 0.00001 0.00001 2.15854 A11 2.09129 -0.00002 0.00000 -0.00005 -0.00005 2.09124 A12 2.03329 -0.00001 0.00000 0.00004 0.00004 2.03334 A13 2.10769 -0.00001 0.00000 0.00002 0.00002 2.10771 A14 2.10183 -0.00001 0.00000 -0.00027 -0.00027 2.10155 A15 1.77524 -0.00002 0.00000 -0.00005 -0.00005 1.77519 A16 1.70147 -0.00006 0.00000 -0.00120 -0.00120 1.70027 A17 2.04604 0.00002 0.00000 0.00019 0.00019 2.04623 A18 1.54744 0.00002 0.00000 0.00037 0.00037 1.54781 A19 1.60373 0.00002 0.00000 -0.00001 -0.00001 1.60372 A20 2.79968 0.00008 0.00000 0.00124 0.00124 2.80092 A21 0.74871 0.00000 0.00000 -0.00011 -0.00011 0.74860 A22 2.75373 -0.00003 0.00000 0.00371 0.00372 2.75745 A23 2.64920 0.00008 0.00000 -0.00108 -0.00110 2.64810 A24 3.14485 -0.00004 0.00000 -0.00286 -0.00286 3.14199 A25 3.06166 0.00010 0.00000 -0.00295 -0.00295 3.05872 D1 -2.11141 -0.00001 0.00000 -0.00007 -0.00007 -2.11148 D2 1.02868 -0.00000 0.00000 0.00034 0.00034 1.02902 D3 0.00196 -0.00001 0.00000 -0.00011 -0.00011 0.00185 D4 -3.14113 -0.00000 0.00000 0.00030 0.00030 -3.14083 D5 2.11349 0.00000 0.00000 -0.00008 -0.00008 2.11341 D6 -1.02960 0.00001 0.00000 0.00033 0.00033 -1.02928 D7 -3.13363 0.00000 0.00000 0.00007 0.00007 -3.13356 D8 -0.00527 0.00001 0.00000 0.00041 0.00041 -0.00487 D9 0.00949 -0.00000 0.00000 -0.00035 -0.00035 0.00914 D10 3.13785 0.00000 0.00000 -0.00001 -0.00001 3.13784 D11 -2.94914 0.00001 0.00000 -0.00059 -0.00059 -2.94972 D12 -0.06481 -0.00000 0.00000 -0.00087 -0.00087 -0.06568 D13 1.66746 0.00000 0.00000 -0.00100 -0.00100 1.66645 D14 -1.54235 0.00001 0.00000 -0.00091 -0.00091 -1.54326 D15 0.20529 0.00000 0.00000 -0.00091 -0.00091 0.20437 D16 3.08961 -0.00001 0.00000 -0.00120 -0.00120 3.08841 D17 -1.46131 0.00000 0.00000 -0.00133 -0.00133 -1.46264 D18 1.61207 0.00000 0.00000 -0.00124 -0.00124 1.61084 D19 -0.56131 -0.00000 0.00000 -0.00003 -0.00003 -0.56134 D20 -3.04082 -0.00020 0.00000 -0.00166 -0.00166 -3.04248 D21 -3.08738 0.00002 0.00000 0.00751 0.00751 -3.07987 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008797 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy=-1.515072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034101 -0.000533 0.001601 2 6 0 0.175650 -0.044509 1.490995 3 6 0 1.340842 0.016783 2.156747 4 6 0 1.445373 -0.038287 3.608159 5 1 0 2.371767 0.188645 4.100993 6 1 0 0.557706 -0.072364 4.218028 7 1 0 2.275740 0.100986 1.605186 8 1 0 -0.748708 -0.132255 2.063830 9 1 0 -0.591622 0.847152 -0.309206 10 1 0 1.005034 0.087086 -0.496377 11 1 0 -0.464859 -0.905695 -0.371021 12 35 0 1.889012 -2.395167 3.981035 13 6 0 1.212790 2.377567 4.035818 14 7 0 1.024710 3.519562 4.250011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496751 0.000000 3 C 2.520422 1.343375 0.000000 4 C 3.873031 2.468728 1.456213 0.000000 5 H 4.722868 3.418973 2.207359 1.073587 0.000000 6 H 4.249420 2.753807 2.206837 1.077522 1.836475 7 H 2.758031 2.108218 1.088734 2.172742 2.499191 8 H 2.209734 1.090999 2.096918 2.684730 3.740371 9 H 1.098500 2.150463 3.241120 4.503232 5.353986 10 H 1.094701 2.157508 2.675215 4.129992 4.797299 11 H 1.098693 2.149185 3.240546 4.498362 5.407674 12 Br 5.001086 3.829034 3.073438 2.427084 2.631259 13 C 4.829035 3.663091 3.020034 2.464414 2.477671 14 N 5.605476 4.586466 4.092817 3.639673 3.596078 6 7 8 9 10 6 H 0.000000 7 H 3.131873 0.000000 8 H 2.520094 3.067904 0.000000 9 H 4.760495 3.527524 2.572006 0.000000 10 H 4.738263 2.455901 3.111009 1.778214 0.000000 11 H 4.774877 3.525575 2.570463 1.758512 1.778177 12 Br 2.687741 3.467708 3.969132 5.922191 5.195211 13 C 2.542537 3.495805 3.746388 4.947455 5.082348 14 N 3.622299 4.499648 4.610875 5.526370 5.857514 11 12 13 14 11 H 0.000000 12 Br 5.167168 0.000000 13 C 5.745829 4.820712 0.000000 14 N 6.569297 5.983593 1.177033 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.731146 2.959194 0.035463 2 6 0 -1.235961 1.607570 -0.374618 3 6 0 -0.810776 0.653425 0.470060 4 6 0 -0.325362 -0.649703 0.037871 5 1 0 -0.162536 -1.438213 0.748033 6 1 0 -0.346956 -0.921515 -1.004581 7 1 0 -0.807245 0.842005 1.542332 8 1 0 -1.227564 1.398218 -1.445309 9 1 0 -2.761545 3.121755 -0.308851 10 1 0 -1.706600 3.088366 1.122239 11 1 0 -1.124185 3.753353 -0.420647 12 35 0 2.073528 -0.286075 -0.024058 13 6 0 -2.500422 -1.808132 0.015708 14 7 0 -3.544978 -2.343636 -0.071158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5865578 0.7470974 0.5205968 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9895274039 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.731146 2.959194 0.035463 2 C 2 1.9255 1.100 -1.235961 1.607570 -0.374618 3 C 3 1.9255 1.100 -0.810776 0.653425 0.470060 4 C 4 1.9255 1.100 -0.325362 -0.649703 0.037871 5 H 5 1.4430 1.100 -0.162536 -1.438213 0.748033 6 H 6 1.4430 1.100 -0.346956 -0.921515 -1.004581 7 H 7 1.4430 1.100 -0.807245 0.842005 1.542332 8 H 8 1.4430 1.100 -1.227564 1.398218 -1.445309 9 H 9 1.4430 1.100 -2.761545 3.121755 -0.308851 10 H 10 1.4430 1.100 -1.706600 3.088366 1.122239 11 H 11 1.4430 1.100 -1.124185 3.753353 -0.420647 12 Br 12 2.0945 1.100 2.073528 -0.286075 -0.024058 13 C 13 1.9255 1.100 -2.500422 -1.808132 0.015708 14 N 14 1.8300 1.100 -3.544978 -2.343636 -0.071158 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000037 0.000019 -0.000005 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= 6633507. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 359. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1020 510. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-14 for 969 914. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26159597 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0064 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 -0.000007500 0.000004103 -0.000009683 2 6 0.000014511 0.000005511 0.000017171 3 6 -0.000023629 0.000007733 0.000015457 4 6 0.000084174 0.000000943 -0.000066683 5 1 0.000023169 0.000002120 -0.000017640 6 1 0.000019486 0.000012010 -0.000002090 7 1 -0.000000841 -0.000005853 -0.000000241 8 1 0.000000214 0.000008369 0.000007616 9 1 -0.000006028 0.000008170 0.000007637 10 1 -0.000000873 0.000016986 -0.000036760 11 1 -0.000002795 0.000009577 -0.000004686 12 35 0.000006116 -0.000000050 -0.000032371 13 6 -0.000322968 -0.000139846 0.000350174 14 7 0.000216964 0.000070225 -0.000227901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350174 RMS 0.000093615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203503 RMS 0.000034442 Search for a saddle point. Step number 33 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02975 0.00168 0.00209 0.00294 0.01883 Eigenvalues --- 0.01896 0.02332 0.02870 0.03187 0.05551 Eigenvalues --- 0.06943 0.06968 0.07566 0.10688 0.12273 Eigenvalues --- 0.12851 0.13563 0.15925 0.15998 0.16091 Eigenvalues --- 0.16161 0.21356 0.21770 0.22641 0.30036 Eigenvalues --- 0.31461 0.33742 0.33836 0.33993 0.34016 Eigenvalues --- 0.34136 0.34208 0.34353 0.41260 1.17796 Eigenvalues --- 2.10708 Eigenvectors required to have negative eigenvalues: R12 R11 D11 D15 D16 1 -0.58464 0.52949 -0.27294 -0.26315 0.20088 D12 R14 R13 A18 A19 1 0.19109 -0.18714 -0.17723 -0.17266 -0.14480 RFO step: Lambda0=4.500863675D-10 Lambda=-5.66089029D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027994 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82845 0.00005 0.00000 0.00005 0.00005 2.82850 R2 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 R3 2.06868 0.00002 0.00000 0.00001 0.00001 2.06869 R4 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 R5 2.53861 -0.00001 0.00000 -0.00006 -0.00006 2.53855 R6 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R7 2.75184 0.00000 0.00000 -0.00008 -0.00008 2.75176 R8 2.05741 -0.00000 0.00000 -0.00001 -0.00001 2.05740 R9 2.02879 -0.00001 0.00000 0.00002 0.00002 2.02880 R10 2.03622 0.00001 0.00000 -0.00002 -0.00002 2.03620 R11 4.58652 -0.00001 0.00000 -0.00010 -0.00010 4.58642 R12 4.65707 -0.00002 0.00000 -0.00019 -0.00019 4.65688 R13 4.68212 0.00001 0.00000 0.00006 0.00006 4.68218 R14 4.80470 -0.00001 0.00000 -0.00020 -0.00020 4.80450 R15 2.22427 -0.00000 0.00000 -0.00000 -0.00000 2.22427 A1 1.93702 -0.00001 0.00000 0.00000 0.00000 1.93702 A2 1.95103 0.00004 0.00000 0.00002 0.00002 1.95105 A3 1.93502 -0.00000 0.00000 0.00001 0.00001 1.93503 A4 1.89098 -0.00001 0.00000 -0.00001 -0.00001 1.89097 A5 1.85574 -0.00000 0.00000 -0.00000 -0.00000 1.85574 A6 1.89068 -0.00002 0.00000 -0.00002 -0.00002 1.89066 A7 2.18197 0.00003 0.00000 -0.00001 -0.00001 2.18197 A8 2.03165 -0.00001 0.00000 0.00005 0.00005 2.03170 A9 2.06956 -0.00002 0.00000 -0.00004 -0.00004 2.06952 A10 2.15854 0.00002 0.00000 -0.00000 -0.00000 2.15854 A11 2.09124 -0.00001 0.00000 0.00004 0.00004 2.09128 A12 2.03334 -0.00002 0.00000 -0.00004 -0.00004 2.03330 A13 2.10771 -0.00002 0.00000 -0.00001 -0.00001 2.10770 A14 2.10155 0.00001 0.00000 0.00004 0.00004 2.10159 A15 1.77519 -0.00002 0.00000 -0.00015 -0.00015 1.77503 A16 1.70027 -0.00002 0.00000 -0.00005 -0.00005 1.70022 A17 2.04623 0.00000 0.00000 -0.00001 -0.00001 2.04622 A18 1.54781 0.00001 0.00000 0.00001 0.00001 1.54782 A19 1.60372 0.00002 0.00000 0.00008 0.00008 1.60380 A20 2.80092 0.00004 0.00000 0.00020 0.00020 2.80113 A21 0.74860 0.00000 0.00000 0.00001 0.00001 0.74861 A22 2.75745 -0.00004 0.00000 0.00019 0.00019 2.75764 A23 2.64810 0.00008 0.00000 -0.00004 -0.00004 2.64805 A24 3.14199 -0.00003 0.00000 -0.00019 -0.00019 3.14180 A25 3.05872 0.00010 0.00000 -0.00013 -0.00013 3.05859 D1 -2.11148 -0.00001 0.00000 0.00031 0.00031 -2.11117 D2 1.02902 -0.00001 0.00000 0.00030 0.00030 1.02932 D3 0.00185 -0.00000 0.00000 0.00031 0.00031 0.00216 D4 -3.14083 -0.00000 0.00000 0.00030 0.00030 -3.14053 D5 2.11341 0.00000 0.00000 0.00031 0.00031 2.11372 D6 -1.02928 0.00000 0.00000 0.00030 0.00030 -1.02898 D7 -3.13356 0.00000 0.00000 0.00002 0.00002 -3.13355 D8 -0.00487 0.00000 0.00000 -0.00003 -0.00003 -0.00489 D9 0.00914 0.00000 0.00000 0.00003 0.00003 0.00917 D10 3.13784 0.00000 0.00000 -0.00002 -0.00002 3.13782 D11 -2.94972 0.00000 0.00000 0.00009 0.00009 -2.94963 D12 -0.06568 -0.00000 0.00000 0.00016 0.00016 -0.06552 D13 1.66645 0.00001 0.00000 0.00018 0.00018 1.66663 D14 -1.54326 0.00001 0.00000 0.00020 0.00020 -1.54306 D15 0.20437 0.00000 0.00000 0.00014 0.00014 0.20451 D16 3.08841 -0.00000 0.00000 0.00020 0.00020 3.08862 D17 -1.46264 0.00001 0.00000 0.00022 0.00022 -1.46242 D18 1.61084 0.00001 0.00000 0.00024 0.00024 1.61108 D19 -0.56134 -0.00000 0.00000 -0.00003 -0.00003 -0.56137 D20 -3.04248 -0.00020 0.00000 -0.00020 -0.00020 -3.04268 D21 -3.07987 0.00001 0.00000 0.00045 0.00045 -3.07942 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.808028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4968 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R6 R(2,8) 1.091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4562 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0736 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0775 -DE/DX = 0.0 ! ! R11 R(4,12) 2.4271 -DE/DX = 0.0 ! ! R12 R(4,13) 2.4644 -DE/DX = 0.0 ! ! R13 R(5,13) 2.4777 -DE/DX = 0.0 ! ! R14 R(6,13) 2.5425 -DE/DX = 0.0 ! ! R15 R(13,14) 1.177 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.9829 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.7857 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.8687 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.3452 -DE/DX = 0.0 ! ! A5 A(9,1,11) 106.3261 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.3279 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0179 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.4049 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.5771 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.6752 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.8194 -DE/DX = 0.0 ! ! A12 A(4,3,7) 116.5016 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7629 -DE/DX = 0.0 ! ! A14 A(3,4,6) 120.4102 -DE/DX = 0.0 ! ! A15 A(3,4,12) 101.7106 -DE/DX = 0.0 ! ! A16 A(3,4,13) 97.4185 -DE/DX = 0.0 ! ! A17 A(5,4,6) 117.2402 -DE/DX = 0.0 ! ! A18 A(5,4,12) 88.6828 -DE/DX = 0.0 ! ! A19 A(6,4,12) 91.8863 -DE/DX = 0.0 ! ! A20 A(12,4,13) 160.481 -DE/DX = 0.0 ! ! A21 A(5,13,6) 42.8913 -DE/DX = 0.0 ! ! A22 A(5,13,14) 157.9902 -DE/DX = 0.0 ! ! A23 A(6,13,14) 151.7248 -DE/DX = 0.0001 ! ! A24 L(4,13,14,10,-1) 180.0227 -DE/DX = 0.0 ! ! A25 L(4,13,14,10,-2) 175.2517 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) -120.979 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) 58.9584 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.106 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) -179.9566 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 121.0894 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) -58.9732 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.54 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -0.2788 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 0.5238 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 179.785 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -169.0067 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -3.7632 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 95.4808 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -88.4221 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 11.7096 -DE/DX = 0.0 ! ! D16 D(7,3,4,6) 176.9531 -DE/DX = 0.0 ! ! D17 D(7,3,4,12) -83.8029 -DE/DX = 0.0 ! ! D18 D(7,3,4,13) 92.2942 -DE/DX = 0.0 ! ! D19 D(6,5,13,4) -32.1626 -DE/DX = 0.0 ! ! D20 D(14,5,13,4) -174.3215 -DE/DX = -0.0002 ! ! D21 D(14,6,13,4) -176.4637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034101 -0.000533 0.001601 2 6 0 0.175650 -0.044509 1.490995 3 6 0 1.340842 0.016783 2.156747 4 6 0 1.445373 -0.038287 3.608159 5 1 0 2.371767 0.188645 4.100993 6 1 0 0.557706 -0.072364 4.218028 7 1 0 2.275740 0.100986 1.605186 8 1 0 -0.748708 -0.132255 2.063830 9 1 0 -0.591622 0.847152 -0.309206 10 1 0 1.005034 0.087086 -0.496377 11 1 0 -0.464859 -0.905695 -0.371021 12 35 0 1.889012 -2.395167 3.981035 13 6 0 1.212790 2.377567 4.035818 14 7 0 1.024710 3.519562 4.250011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496751 0.000000 3 C 2.520422 1.343375 0.000000 4 C 3.873031 2.468728 1.456213 0.000000 5 H 4.722868 3.418973 2.207359 1.073587 0.000000 6 H 4.249420 2.753807 2.206837 1.077522 1.836475 7 H 2.758031 2.108218 1.088734 2.172742 2.499191 8 H 2.209734 1.090999 2.096918 2.684730 3.740371 9 H 1.098500 2.150463 3.241120 4.503232 5.353986 10 H 1.094701 2.157508 2.675215 4.129992 4.797299 11 H 1.098693 2.149185 3.240546 4.498362 5.407674 12 Br 5.001086 3.829034 3.073438 2.427084 2.631259 13 C 4.829035 3.663091 3.020034 2.464414 2.477671 14 N 5.605476 4.586466 4.092817 3.639673 3.596078 6 7 8 9 10 6 H 0.000000 7 H 3.131873 0.000000 8 H 2.520094 3.067904 0.000000 9 H 4.760495 3.527524 2.572006 0.000000 10 H 4.738263 2.455901 3.111009 1.778214 0.000000 11 H 4.774877 3.525575 2.570463 1.758512 1.778177 12 Br 2.687741 3.467708 3.969132 5.922191 5.195211 13 C 2.542537 3.495805 3.746388 4.947455 5.082348 14 N 3.622299 4.499648 4.610875 5.526370 5.857514 11 12 13 14 11 H 0.000000 12 Br 5.167168 0.000000 13 C 5.745829 4.820712 0.000000 14 N 6.569297 5.983593 1.177033 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.731146 2.959194 0.035463 2 6 0 -1.235961 1.607570 -0.374618 3 6 0 -0.810776 0.653425 0.470060 4 6 0 -0.325362 -0.649703 0.037871 5 1 0 -0.162536 -1.438213 0.748033 6 1 0 -0.346956 -0.921515 -1.004581 7 1 0 -0.807245 0.842005 1.542332 8 1 0 -1.227564 1.398218 -1.445309 9 1 0 -2.761545 3.121755 -0.308851 10 1 0 -1.706600 3.088366 1.122239 11 1 0 -1.124185 3.753353 -0.420647 12 35 0 2.073528 -0.286075 -0.024058 13 6 0 -2.500422 -1.808132 0.015708 14 7 0 -3.544978 -2.343636 -0.071158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5865578 0.7470974 0.5205968 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83454 -61.79700 -56.31678 -56.31491 -56.31487 Alpha occ. eigenvalues -- -14.25069 -10.24184 -10.19695 -10.19033 -10.18221 Alpha occ. eigenvalues -- -10.12226 -8.50791 -6.45748 -6.45151 -6.45139 Alpha occ. eigenvalues -- -2.57387 -2.57229 -2.57219 -2.56745 -2.56745 Alpha occ. eigenvalues -- -0.81173 -0.80622 -0.73615 -0.67888 -0.63280 Alpha occ. eigenvalues -- -0.55394 -0.46318 -0.45755 -0.41152 -0.39250 Alpha occ. eigenvalues -- -0.37458 -0.35999 -0.35314 -0.31749 -0.26293 Alpha occ. eigenvalues -- -0.26200 -0.24500 -0.23714 -0.22710 -0.21748 Alpha virt. eigenvalues -- -0.05020 0.06158 0.10384 0.11395 0.12274 Alpha virt. eigenvalues -- 0.12710 0.13093 0.17611 0.17675 0.18165 Alpha virt. eigenvalues -- 0.20854 0.25531 0.29008 0.31644 0.40347 Alpha virt. eigenvalues -- 0.41462 0.45880 0.46187 0.49006 0.50802 Alpha virt. eigenvalues -- 0.51345 0.52371 0.52937 0.53395 0.54335 Alpha virt. eigenvalues -- 0.55002 0.58228 0.60168 0.61625 0.64463 Alpha virt. eigenvalues -- 0.66361 0.68424 0.69651 0.70942 0.73198 Alpha virt. eigenvalues -- 0.77217 0.79636 0.83138 0.85706 0.86160 Alpha virt. eigenvalues -- 0.87504 0.88243 0.88821 0.90236 0.91649 Alpha virt. eigenvalues -- 0.93882 0.95827 1.00298 1.14228 1.16388 Alpha virt. eigenvalues -- 1.20272 1.26556 1.31793 1.36340 1.39324 Alpha virt. eigenvalues -- 1.45731 1.59320 1.61504 1.61614 1.61944 Alpha virt. eigenvalues -- 1.63776 1.64519 1.68500 1.72161 1.78394 Alpha virt. eigenvalues -- 1.87129 1.90437 1.96367 1.99242 2.03865 Alpha virt. eigenvalues -- 2.03971 2.08045 2.18521 2.20541 2.28438 Alpha virt. eigenvalues -- 2.32752 2.34724 2.45383 2.46902 2.49634 Alpha virt. eigenvalues -- 2.65826 2.66035 2.67172 2.85327 2.94977 Alpha virt. eigenvalues -- 2.99188 3.86692 4.09895 4.14496 4.25939 Alpha virt. eigenvalues -- 4.33156 4.46380 8.65765 72.57705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099791 0.372198 -0.026475 0.005053 -0.000154 0.000061 2 C 0.372198 4.848682 0.670943 -0.026500 0.003277 -0.005939 3 C -0.026475 0.670943 4.786983 0.390667 -0.023061 -0.033309 4 C 0.005053 -0.026500 0.390667 5.080237 0.371750 0.373904 5 H -0.000154 0.003277 -0.023061 0.371750 0.487057 -0.029865 6 H 0.000061 -0.005939 -0.033309 0.373904 -0.029865 0.493955 7 H -0.009390 -0.046347 0.370114 -0.049927 -0.003574 0.004106 8 H -0.051978 0.369151 -0.046835 -0.009493 0.000112 0.005112 9 H 0.367020 -0.029081 -0.000726 -0.000160 0.000004 0.000001 10 H 0.376187 -0.036798 -0.004963 0.000158 0.000001 0.000011 11 H 0.367175 -0.029728 -0.000676 -0.000139 0.000001 -0.000004 12 Br -0.000162 -0.006173 -0.022909 0.071062 -0.020403 -0.016342 13 C -0.000040 -0.003772 -0.001827 0.041189 -0.000467 -0.001451 14 N 0.000002 0.000188 -0.000095 -0.007833 -0.000068 -0.000009 7 8 9 10 11 12 1 C -0.009390 -0.051978 0.367020 0.376187 0.367175 -0.000162 2 C -0.046347 0.369151 -0.029081 -0.036798 -0.029728 -0.006173 3 C 0.370114 -0.046835 -0.000726 -0.004963 -0.000676 -0.022909 4 C -0.049927 -0.009493 -0.000160 0.000158 -0.000139 0.071062 5 H -0.003574 0.000112 0.000004 0.000001 0.000001 -0.020403 6 H 0.004106 0.005112 0.000001 0.000011 -0.000004 -0.016342 7 H 0.577107 0.005974 0.000109 0.006194 0.000126 0.001311 8 H 0.005974 0.576591 -0.000784 0.004360 -0.000854 0.000446 9 H 0.000109 -0.000784 0.554029 -0.027038 -0.033732 -0.000008 10 H 0.006194 0.004360 -0.027038 0.544238 -0.027091 -0.000002 11 H 0.000126 -0.000854 -0.033732 -0.027091 0.554890 0.000087 12 Br 0.001311 0.000446 -0.000008 -0.000002 0.000087 35.574133 13 C -0.000072 0.000197 0.000031 -0.000001 -0.000002 0.002416 14 N -0.000016 -0.000011 -0.000000 -0.000000 0.000000 -0.000024 13 14 1 C -0.000040 0.000002 2 C -0.003772 0.000188 3 C -0.001827 -0.000095 4 C 0.041189 -0.007833 5 H -0.000467 -0.000068 6 H -0.001451 -0.000009 7 H -0.000072 -0.000016 8 H 0.000197 -0.000011 9 H 0.000031 -0.000000 10 H -0.000001 -0.000000 11 H -0.000002 0.000000 12 Br 0.002416 -0.000024 13 C 5.497472 0.661377 14 N 0.661377 6.913304 Mulliken charges: 1 1 C -0.499287 2 C -0.080101 3 C -0.057831 4 C -0.239968 5 H 0.215389 6 H 0.209768 7 H 0.144284 8 H 0.148013 9 H 0.170336 10 H 0.164743 11 H 0.169949 12 Br -0.583432 13 C -0.195050 14 N -0.566814 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005741 2 C 0.067912 3 C 0.086454 4 C 0.185189 12 Br -0.583432 13 C -0.195050 14 N -0.566814 Electronic spatial extent (au): = 1977.0600 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5783 Y= 8.7638 Z= 0.1207 Tot= 9.8883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.2029 YY= -70.9979 ZZ= -55.1731 XY= -26.9691 XZ= -0.0853 YZ= -0.9693 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7449 YY= 7.4600 ZZ= 23.2849 XY= -26.9691 XZ= -0.0853 YZ= -0.9693 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 185.2175 YYY= 52.0106 ZZZ= -0.2799 XYY= 76.7420 XXY= 102.1437 XXZ= 1.4326 XZZ= 19.8773 YZZ= 1.8604 YYZ= 0.2407 XYZ= 2.3055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2043.1746 YYYY= -1004.1191 ZZZZ= -98.4301 XXXY= -382.1042 XXXZ= -8.9105 YYYX= -205.6018 YYYZ= -9.6392 ZZZX= -1.7608 ZZZY= 1.8698 XXYY= -619.9847 XXZZ= -268.0043 YYZZ= -168.8762 XXYZ= -9.5731 YYXZ= -3.3881 ZZXY= -17.3557 N-N= 3.949895274039D+02 E-N=-7.517132222546D+03 KE= 2.803196956153D+03 B after Tr= -0.020435 0.236570 -0.102498 Rot= 0.993790 0.021451 0.018229 0.107649 Ang= 12.78 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,5,A4,3,D3,0 H,3,B6,4,A5,5,D4,0 H,2,B7,3,A6,4,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Br,3,B11,4,A10,5,D9,0 C,3,B12,4,A11,5,D10,0 N,13,B13,3,A12,4,D11,0 Variables: B1=1.49675058 B2=1.34337454 B3=1.45621317 B4=1.07358742 B5=1.07752159 B6=1.08873409 B7=1.09099859 B8=1.09849981 B9=1.09470093 B10=1.09869334 B11=3.07343793 B12=3.02003409 B13=1.17703269 A1=125.01793719 A2=123.67517585 A3=120.76289387 A4=117.24021721 A5=116.5015844 A6=118.57714079 A7=110.98288101 A8=111.78565889 A9=110.86865516 A10=50.647475 A11=54.01700587 A12=151.45469938 D1=-179.54000865 D2=-169.00666714 D3=-165.69571413 D4=11.7096057 D5=0.52382083 D6=-120.97902569 D7=0.1059956 D8=121.08937172 D9=95.51250527 D10=-80.58461077 D11=-171.99606615 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FTS\RB3LYP\6-31G(d)\C5H7Br1N1(1-)\BESSELMAN\26-De c-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,S olvent=Acetonitrile) Geom=Connectivity FREQ\\C5H7NBr(-1)\\-1,1\C,0.034 1011367,-0.0005334253,0.0016013713\C,0.1756504874,-0.0445087806,1.4909 94615\C,1.3408424717,0.0167831033,2.1567468892\C,1.4453727072,-0.03828 69144,3.6081591357\H,2.3717673421,0.18864494,4.1009926496\H,0.55770610 21,-0.072364172,4.2180275859\H,2.2757395365,0.1009856125,1.6051860696\ H,-0.7487078692,-0.1322552714,2.0638297702\H,-0.5916219819,0.847152242 8,-0.3092063127\H,1.0050341401,0.087085758,-0.4963766574\H,-0.46485892 84,-0.9056954211,-0.371021312\Br,1.8890118143,-2.3951668428,3.98103539 32\C,1.212790254,2.3775665931,4.0358184334\N,1.0247104196,3.5195620504 ,4.250010665\\Version=ES64L-G16RevC.01\State=1-A\HF=-2821.261596\RMSD= 4.881e-09\RMSF=9.361e-05\Dipole=-0.506903,-2.8676017,-2.5796969\Quadru pole=17.0580686,-31.4605313,14.4024628,4.8780922,0.7524167,-7.783814\P G=C01 [X(C5H7Br1N1)]\\@ The archive entry for this job was punched. MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 2 hours 0 minutes 50.6 seconds. Elapsed time: 0 days 0 hours 10 minutes 23.9 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 26 10:57:38 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.chk" ----------- C5H7NBr(-1) ----------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0341011367,-0.0005334253,0.0016013713 C,0,0.1756504874,-0.0445087806,1.490994615 C,0,1.3408424717,0.0167831033,2.1567468892 C,0,1.4453727072,-0.0382869144,3.6081591357 H,0,2.3717673421,0.18864494,4.1009926496 H,0,0.5577061021,-0.072364172,4.2180275859 H,0,2.2757395365,0.1009856125,1.6051860696 H,0,-0.7487078692,-0.1322552714,2.0638297702 H,0,-0.5916219819,0.8471522428,-0.3092063127 H,0,1.0050341401,0.087085758,-0.4963766574 H,0,-0.4648589284,-0.9056954211,-0.371021312 Br,0,1.8890118143,-2.3951668428,3.9810353932 C,0,1.212790254,2.3775665931,4.0358184334 N,0,1.0247104196,3.5195620504,4.250010665 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4968 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0985 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3434 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.091 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4562 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0736 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0775 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.4271 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.4644 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.4777 calculate D2E/DX2 analytically ! ! R14 R(6,13) 2.5425 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.177 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 110.9829 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 111.7857 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.8687 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 108.3452 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 106.3261 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 108.3279 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.0179 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.4049 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.5771 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.6752 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.8194 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 116.5016 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.7629 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 120.4102 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 101.7106 calculate D2E/DX2 analytically ! ! A16 A(3,4,13) 97.4185 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.2402 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 88.6828 calculate D2E/DX2 analytically ! ! A19 A(6,4,12) 91.8863 calculate D2E/DX2 analytically ! ! A20 A(12,4,13) 160.481 calculate D2E/DX2 analytically ! ! A21 A(5,13,6) 42.8913 calculate D2E/DX2 analytically ! ! A22 A(5,13,14) 157.9902 calculate D2E/DX2 analytically ! ! A23 A(6,13,14) 151.7248 calculate D2E/DX2 analytically ! ! A24 L(4,13,14,10,-1) 180.0227 calculate D2E/DX2 analytically ! ! A25 L(4,13,14,10,-2) 175.2517 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -120.979 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,8) 58.9584 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.106 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,8) -179.9566 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 121.0894 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,8) -58.9732 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.54 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -0.2788 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) 0.5238 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,7) 179.785 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -169.0067 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -3.7632 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 95.4808 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -88.4221 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 11.7096 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,6) 176.9531 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,12) -83.8029 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,13) 92.2942 calculate D2E/DX2 analytically ! ! D19 D(6,5,13,4) -32.1626 calculate D2E/DX2 analytically ! ! D20 D(14,5,13,4) -174.3215 calculate D2E/DX2 analytically ! ! D21 D(14,6,13,4) -176.4637 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034101 -0.000533 0.001601 2 6 0 0.175650 -0.044509 1.490995 3 6 0 1.340842 0.016783 2.156747 4 6 0 1.445373 -0.038287 3.608159 5 1 0 2.371767 0.188645 4.100993 6 1 0 0.557706 -0.072364 4.218028 7 1 0 2.275740 0.100986 1.605186 8 1 0 -0.748708 -0.132255 2.063830 9 1 0 -0.591622 0.847152 -0.309206 10 1 0 1.005034 0.087086 -0.496377 11 1 0 -0.464859 -0.905695 -0.371021 12 35 0 1.889012 -2.395167 3.981035 13 6 0 1.212790 2.377567 4.035818 14 7 0 1.024710 3.519562 4.250011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496751 0.000000 3 C 2.520422 1.343375 0.000000 4 C 3.873031 2.468728 1.456213 0.000000 5 H 4.722868 3.418973 2.207359 1.073587 0.000000 6 H 4.249420 2.753807 2.206837 1.077522 1.836475 7 H 2.758031 2.108218 1.088734 2.172742 2.499191 8 H 2.209734 1.090999 2.096918 2.684730 3.740371 9 H 1.098500 2.150463 3.241120 4.503232 5.353986 10 H 1.094701 2.157508 2.675215 4.129992 4.797299 11 H 1.098693 2.149185 3.240546 4.498362 5.407674 12 Br 5.001086 3.829034 3.073438 2.427084 2.631259 13 C 4.829035 3.663091 3.020034 2.464414 2.477671 14 N 5.605476 4.586466 4.092817 3.639673 3.596078 6 7 8 9 10 6 H 0.000000 7 H 3.131873 0.000000 8 H 2.520094 3.067904 0.000000 9 H 4.760495 3.527524 2.572006 0.000000 10 H 4.738263 2.455901 3.111009 1.778214 0.000000 11 H 4.774877 3.525575 2.570463 1.758512 1.778177 12 Br 2.687741 3.467708 3.969132 5.922191 5.195211 13 C 2.542537 3.495805 3.746388 4.947455 5.082348 14 N 3.622299 4.499648 4.610875 5.526370 5.857514 11 12 13 14 11 H 0.000000 12 Br 5.167168 0.000000 13 C 5.745829 4.820712 0.000000 14 N 6.569297 5.983593 1.177033 0.000000 Stoichiometry C5H7BrN(1-) Framework group C1[X(C5H7BrN)] Deg. of freedom 36 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 -1.731146 2.959194 0.035463 2 6 0 -1.235961 1.607570 -0.374618 3 6 0 -0.810776 0.653425 0.470060 4 6 0 -0.325362 -0.649703 0.037871 5 1 0 -0.162536 -1.438213 0.748033 6 1 0 -0.346956 -0.921515 -1.004581 7 1 0 -0.807245 0.842005 1.542332 8 1 0 -1.227564 1.398218 -1.445309 9 1 0 -2.761545 3.121755 -0.308851 10 1 0 -1.706600 3.088366 1.122239 11 1 0 -1.124185 3.753353 -0.420647 12 35 0 2.073528 -0.286075 -0.024058 13 6 0 -2.500422 -1.808132 0.015708 14 7 0 -3.544978 -2.343636 -0.071158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5865578 0.7470974 0.5205968 Standard basis: 6-31G(d) (6D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 134 symmetry adapted basis functions of A symmetry. 134 basis functions, 279 primitive gaussians, 134 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 394.9895274039 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 14. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.731146 2.959194 0.035463 2 C 2 1.9255 1.100 -1.235961 1.607570 -0.374618 3 C 3 1.9255 1.100 -0.810776 0.653425 0.470060 4 C 4 1.9255 1.100 -0.325362 -0.649703 0.037871 5 H 5 1.4430 1.100 -0.162536 -1.438213 0.748033 6 H 6 1.4430 1.100 -0.346956 -0.921515 -1.004581 7 H 7 1.4430 1.100 -0.807245 0.842005 1.542332 8 H 8 1.4430 1.100 -1.227564 1.398218 -1.445309 9 H 9 1.4430 1.100 -2.761545 3.121755 -0.308851 10 H 10 1.4430 1.100 -1.706600 3.088366 1.122239 11 H 11 1.4430 1.100 -1.124185 3.753353 -0.420647 12 Br 12 2.0945 1.100 2.073528 -0.286075 -0.024058 13 C 13 1.9255 1.100 -2.500422 -1.808132 0.015708 14 N 14 1.8300 1.100 -3.544978 -2.343636 -0.071158 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 134 RedAO= T EigKep= 7.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/556427/Gau-30786.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= 6633507. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 358. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1020 510. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 358. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-14 for 969 914. Error on total polarization charges = 0.00994 SCF Done: E(RB3LYP) = -2821.26159597 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 134 NOA= 40 NOB= 40 NVA= 94 NVB= 94 **** Warning!!: The largest alpha MO coefficient is 0.19649468D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 35.6880, EpsInf= 1.8069) 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=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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=52403343. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.36D-15 2.22D-09 XBig12= 2.27D+02 9.61D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.36D-15 2.22D-09 XBig12= 2.54D+01 1.17D+00. 42 vectors produced by pass 2 Test12= 8.36D-15 2.22D-09 XBig12= 9.33D-01 1.76D-01. 42 vectors produced by pass 3 Test12= 8.36D-15 2.22D-09 XBig12= 3.35D-03 1.26D-02. 42 vectors produced by pass 4 Test12= 8.36D-15 2.22D-09 XBig12= 6.05D-06 5.08D-04. 25 vectors produced by pass 5 Test12= 8.36D-15 2.22D-09 XBig12= 7.75D-09 1.46D-05. 3 vectors produced by pass 6 Test12= 8.36D-15 2.22D-09 XBig12= 6.29D-12 2.81D-07. 2 vectors produced by pass 7 Test12= 8.36D-15 2.22D-09 XBig12= 5.02D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 240 with 45 vectors. Isotropic polarizability for W= 0.000000 128.02 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83454 -61.79700 -56.31678 -56.31491 -56.31487 Alpha occ. eigenvalues -- -14.25069 -10.24184 -10.19695 -10.19033 -10.18221 Alpha occ. eigenvalues -- -10.12226 -8.50791 -6.45748 -6.45151 -6.45139 Alpha occ. eigenvalues -- -2.57387 -2.57229 -2.57219 -2.56745 -2.56745 Alpha occ. eigenvalues -- -0.81173 -0.80622 -0.73615 -0.67888 -0.63280 Alpha occ. eigenvalues -- -0.55394 -0.46318 -0.45755 -0.41152 -0.39250 Alpha occ. eigenvalues -- -0.37458 -0.35999 -0.35314 -0.31749 -0.26293 Alpha occ. eigenvalues -- -0.26200 -0.24500 -0.23714 -0.22710 -0.21748 Alpha virt. eigenvalues -- -0.05020 0.06158 0.10384 0.11395 0.12274 Alpha virt. eigenvalues -- 0.12710 0.13093 0.17611 0.17675 0.18165 Alpha virt. eigenvalues -- 0.20854 0.25531 0.29008 0.31644 0.40347 Alpha virt. eigenvalues -- 0.41462 0.45880 0.46187 0.49006 0.50802 Alpha virt. eigenvalues -- 0.51345 0.52371 0.52937 0.53395 0.54335 Alpha virt. eigenvalues -- 0.55002 0.58228 0.60168 0.61625 0.64463 Alpha virt. eigenvalues -- 0.66361 0.68424 0.69651 0.70942 0.73198 Alpha virt. eigenvalues -- 0.77216 0.79636 0.83138 0.85706 0.86160 Alpha virt. eigenvalues -- 0.87504 0.88243 0.88821 0.90236 0.91649 Alpha virt. eigenvalues -- 0.93882 0.95827 1.00298 1.14228 1.16388 Alpha virt. eigenvalues -- 1.20272 1.26556 1.31793 1.36340 1.39324 Alpha virt. eigenvalues -- 1.45731 1.59320 1.61504 1.61614 1.61944 Alpha virt. eigenvalues -- 1.63776 1.64519 1.68500 1.72161 1.78394 Alpha virt. eigenvalues -- 1.87129 1.90437 1.96367 1.99242 2.03865 Alpha virt. eigenvalues -- 2.03971 2.08045 2.18521 2.20541 2.28438 Alpha virt. eigenvalues -- 2.32752 2.34724 2.45383 2.46902 2.49634 Alpha virt. eigenvalues -- 2.65826 2.66035 2.67172 2.85327 2.94977 Alpha virt. eigenvalues -- 2.99188 3.86692 4.09895 4.14496 4.25939 Alpha virt. eigenvalues -- 4.33156 4.46380 8.65765 72.57705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099792 0.372198 -0.026475 0.005053 -0.000154 0.000061 2 C 0.372198 4.848682 0.670943 -0.026500 0.003277 -0.005939 3 C -0.026475 0.670943 4.786983 0.390667 -0.023061 -0.033309 4 C 0.005053 -0.026500 0.390667 5.080238 0.371750 0.373904 5 H -0.000154 0.003277 -0.023061 0.371750 0.487057 -0.029865 6 H 0.000061 -0.005939 -0.033309 0.373904 -0.029865 0.493955 7 H -0.009390 -0.046347 0.370114 -0.049927 -0.003574 0.004106 8 H -0.051978 0.369151 -0.046835 -0.009493 0.000112 0.005112 9 H 0.367020 -0.029081 -0.000726 -0.000160 0.000004 0.000001 10 H 0.376187 -0.036798 -0.004963 0.000158 0.000001 0.000011 11 H 0.367175 -0.029728 -0.000676 -0.000139 0.000001 -0.000004 12 Br -0.000162 -0.006173 -0.022909 0.071062 -0.020403 -0.016342 13 C -0.000040 -0.003772 -0.001827 0.041189 -0.000467 -0.001451 14 N 0.000002 0.000188 -0.000095 -0.007833 -0.000068 -0.000009 7 8 9 10 11 12 1 C -0.009390 -0.051978 0.367020 0.376187 0.367175 -0.000162 2 C -0.046347 0.369151 -0.029081 -0.036798 -0.029728 -0.006173 3 C 0.370114 -0.046835 -0.000726 -0.004963 -0.000676 -0.022909 4 C -0.049927 -0.009493 -0.000160 0.000158 -0.000139 0.071062 5 H -0.003574 0.000112 0.000004 0.000001 0.000001 -0.020403 6 H 0.004106 0.005112 0.000001 0.000011 -0.000004 -0.016342 7 H 0.577107 0.005974 0.000109 0.006194 0.000126 0.001311 8 H 0.005974 0.576591 -0.000784 0.004360 -0.000854 0.000446 9 H 0.000109 -0.000784 0.554029 -0.027038 -0.033732 -0.000008 10 H 0.006194 0.004360 -0.027038 0.544238 -0.027091 -0.000002 11 H 0.000126 -0.000854 -0.033732 -0.027091 0.554890 0.000087 12 Br 0.001311 0.000446 -0.000008 -0.000002 0.000087 35.574133 13 C -0.000072 0.000197 0.000031 -0.000001 -0.000002 0.002416 14 N -0.000016 -0.000011 -0.000000 -0.000000 0.000000 -0.000024 13 14 1 C -0.000040 0.000002 2 C -0.003772 0.000188 3 C -0.001827 -0.000095 4 C 0.041189 -0.007833 5 H -0.000467 -0.000068 6 H -0.001451 -0.000009 7 H -0.000072 -0.000016 8 H 0.000197 -0.000011 9 H 0.000031 -0.000000 10 H -0.000001 -0.000000 11 H -0.000002 0.000000 12 Br 0.002416 -0.000024 13 C 5.497472 0.661377 14 N 0.661377 6.913304 Mulliken charges: 1 1 C -0.499288 2 C -0.080102 3 C -0.057830 4 C -0.239968 5 H 0.215389 6 H 0.209768 7 H 0.144284 8 H 0.148013 9 H 0.170336 10 H 0.164744 11 H 0.169950 12 Br -0.583432 13 C -0.195049 14 N -0.566814 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005741 2 C 0.067911 3 C 0.086454 4 C 0.185189 12 Br -0.583432 13 C -0.195049 14 N -0.566814 APT charges: 1 1 C 0.031956 2 C 0.175959 3 C -0.293051 4 C 1.704134 5 H -0.061212 6 H -0.056378 7 H 0.013966 8 H -0.002529 9 H -0.032615 10 H -0.020673 11 H -0.034677 12 Br -1.169401 13 C -0.557108 14 N -0.698370 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056010 2 C 0.173430 3 C -0.279086 4 C 1.586545 12 Br -1.169401 13 C -0.557108 14 N -0.698370 Electronic spatial extent (au): = 1977.0600 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5783 Y= 8.7638 Z= 0.1207 Tot= 9.8883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.2029 YY= -70.9979 ZZ= -55.1731 XY= -26.9691 XZ= -0.0853 YZ= -0.9693 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7449 YY= 7.4600 ZZ= 23.2849 XY= -26.9691 XZ= -0.0853 YZ= -0.9693 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 185.2175 YYY= 52.0106 ZZZ= -0.2799 XYY= 76.7420 XXY= 102.1437 XXZ= 1.4326 XZZ= 19.8773 YZZ= 1.8604 YYZ= 0.2407 XYZ= 2.3055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2043.1746 YYYY= -1004.1190 ZZZZ= -98.4301 XXXY= -382.1042 XXXZ= -8.9105 YYYX= -205.6018 YYYZ= -9.6392 ZZZX= -1.7608 ZZZY= 1.8698 XXYY= -619.9846 XXZZ= -268.0043 YYZZ= -168.8762 XXYZ= -9.5731 YYXZ= -3.3881 ZZXY= -17.3557 N-N= 3.949895274039D+02 E-N=-7.517132229913D+03 KE= 2.803196958692D+03 Exact polarizability: 184.046 10.262 125.001 4.624 -7.288 75.014 Approx polarizability: 215.325 13.581 137.760 7.312 -12.092 89.868 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 --- -326.5210 -10.6540 -10.1784 0.0060 0.0176 0.0191 Low frequencies --- 8.3832 52.5054 56.1313 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 354.3379003 209.0748891 48.8660415 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 -- -326.5175 52.4784 55.9352 Red. masses -- 11.4509 6.8586 4.9468 Frc consts -- 0.7193 0.0111 0.0091 IR Inten -- 1207.1985 12.6533 5.6484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.23 -0.22 0.02 0.08 0.02 0.08 2 6 0.07 0.02 0.00 -0.10 -0.16 -0.02 0.10 0.06 -0.05 3 6 0.21 0.08 -0.00 0.03 -0.13 -0.04 -0.05 -0.07 -0.13 4 6 0.78 0.27 -0.01 0.09 -0.09 -0.07 -0.00 -0.02 -0.24 5 1 -0.04 0.05 -0.05 0.10 -0.11 -0.08 -0.06 -0.10 -0.31 6 1 0.12 0.10 0.03 0.11 -0.07 -0.07 0.07 0.09 -0.27 7 1 0.14 0.08 -0.00 0.06 -0.13 -0.04 -0.21 -0.23 -0.10 8 1 0.15 0.04 -0.00 -0.14 -0.16 -0.02 0.27 0.23 -0.08 9 1 -0.05 -0.05 -0.03 -0.27 -0.35 0.09 0.15 0.12 -0.08 10 1 -0.09 -0.03 0.00 -0.17 -0.22 0.01 -0.11 -0.16 0.11 11 1 -0.07 0.00 0.03 -0.36 -0.15 -0.03 0.20 0.07 0.32 12 35 -0.09 -0.01 0.00 0.07 0.02 0.01 -0.02 0.02 0.04 13 6 -0.19 -0.19 0.03 0.04 0.02 -0.08 -0.01 -0.03 -0.28 14 7 -0.23 -0.11 -0.03 -0.20 0.46 0.09 -0.03 -0.08 0.35 4 5 6 A A A Frequencies -- 79.4866 121.9459 142.6311 Red. masses -- 4.0801 1.6219 10.8007 Frc consts -- 0.0152 0.0142 0.1295 IR Inten -- 9.4414 5.5954 25.7271 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.07 -0.03 0.13 -0.00 0.01 -0.10 -0.11 0.03 2 6 0.17 -0.10 0.01 -0.08 -0.07 -0.00 0.13 -0.02 -0.03 3 6 -0.05 -0.16 0.05 0.09 -0.02 -0.03 0.10 -0.03 -0.05 4 6 0.01 -0.15 0.07 0.01 -0.05 -0.03 0.18 -0.04 -0.04 5 1 0.05 -0.14 0.08 0.01 -0.05 -0.03 0.09 -0.05 -0.03 6 1 0.01 -0.17 0.08 -0.02 -0.05 -0.03 0.14 -0.06 -0.04 7 1 -0.22 -0.21 0.06 0.36 0.07 -0.05 -0.02 -0.09 -0.03 8 1 0.37 -0.06 0.00 -0.37 -0.17 0.01 0.26 0.06 -0.04 9 1 0.34 0.09 -0.29 -0.01 -0.00 0.41 -0.09 -0.24 -0.08 10 1 -0.03 -0.15 -0.02 0.57 0.15 -0.02 -0.27 -0.22 0.04 11 1 0.46 -0.12 0.18 -0.03 -0.09 -0.34 -0.17 0.03 0.19 12 35 -0.05 0.08 -0.02 -0.03 0.02 0.01 -0.18 -0.05 0.01 13 6 0.00 -0.10 0.11 0.01 0.00 -0.05 0.36 0.36 0.03 14 7 -0.08 0.09 -0.08 0.01 -0.00 0.01 0.46 0.17 0.02 7 8 9 A A A Frequencies -- 180.8449 190.4604 209.8627 Red. masses -- 5.4470 5.4356 1.4678 Frc consts -- 0.1050 0.1162 0.0381 IR Inten -- 5.1873 6.6356 8.9287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.16 -0.05 -0.14 -0.01 -0.02 0.01 0.00 2 6 -0.04 0.06 -0.15 0.18 -0.05 0.00 0.13 0.07 -0.01 3 6 -0.01 -0.03 -0.27 0.07 -0.08 0.02 -0.06 -0.00 0.00 4 6 -0.01 -0.03 -0.26 -0.01 -0.08 -0.00 -0.02 0.01 0.00 5 1 0.02 0.01 -0.23 -0.06 -0.12 -0.02 -0.01 0.01 0.00 6 1 -0.04 -0.08 -0.26 -0.01 -0.05 -0.01 0.01 0.02 0.00 7 1 0.02 -0.08 -0.27 -0.05 -0.13 0.03 -0.24 -0.07 0.02 8 1 -0.11 0.24 -0.19 0.31 -0.03 0.00 0.32 0.15 -0.02 9 1 -0.01 0.10 0.27 -0.17 -0.45 0.20 -0.21 -0.30 0.40 10 1 0.09 -0.26 0.19 0.14 -0.05 -0.03 0.37 0.16 -0.02 11 1 -0.00 0.09 0.31 -0.37 -0.01 -0.21 -0.42 0.11 -0.36 12 35 0.02 0.00 0.04 0.03 0.03 -0.00 -0.01 -0.00 -0.00 13 6 -0.04 -0.02 0.42 -0.33 0.41 0.02 0.05 -0.10 0.01 14 7 -0.01 -0.00 -0.11 -0.03 -0.18 -0.01 -0.01 0.03 -0.00 10 11 12 A A A Frequencies -- 307.1268 342.4135 500.8950 Red. masses -- 2.3255 3.4029 2.7574 Frc consts -- 0.1292 0.2351 0.4076 IR Inten -- 4.6273 95.8213 23.4111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 -0.07 -0.03 -0.01 0.08 -0.21 0.02 2 6 0.01 0.03 -0.16 0.18 0.05 0.02 0.02 -0.10 -0.12 3 6 0.01 0.06 -0.13 0.32 0.10 0.01 -0.04 0.11 0.11 4 6 0.00 -0.05 0.21 -0.18 -0.05 -0.05 -0.08 0.23 -0.02 5 1 -0.04 0.17 0.48 -0.06 -0.04 -0.07 -0.04 0.04 -0.24 6 1 0.09 -0.37 0.30 -0.19 0.01 -0.06 -0.14 0.52 -0.09 7 1 -0.02 0.23 -0.15 0.61 0.16 -0.01 -0.11 0.24 0.08 8 1 -0.04 0.11 -0.18 -0.05 -0.06 0.04 0.09 -0.22 -0.09 9 1 -0.02 0.01 0.22 -0.03 -0.26 -0.24 0.05 -0.10 0.17 10 1 0.06 -0.32 0.14 -0.36 -0.09 0.00 0.19 -0.46 0.05 11 1 -0.03 0.09 0.28 -0.15 0.13 0.16 0.07 -0.12 0.15 12 35 -0.00 0.00 -0.01 -0.02 0.01 0.01 -0.00 -0.00 0.00 13 6 -0.01 -0.00 -0.09 0.01 -0.13 0.00 0.01 -0.01 0.01 14 7 -0.02 -0.01 0.02 -0.06 -0.00 -0.01 0.01 0.01 -0.00 13 14 15 A A A Frequencies -- 810.6447 876.6065 919.9393 Red. masses -- 1.5390 1.4608 1.1669 Frc consts -- 0.5959 0.6614 0.5819 IR Inten -- 7.4942 28.5538 27.8504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.04 -0.11 0.02 0.04 -0.07 0.03 2 6 -0.10 -0.04 0.02 -0.00 0.03 0.08 0.01 0.03 0.04 3 6 0.17 0.06 -0.02 -0.03 -0.01 -0.05 0.01 0.00 -0.05 4 6 -0.04 -0.01 -0.00 -0.02 0.11 -0.06 -0.02 0.03 0.02 5 1 -0.11 0.02 0.05 0.27 0.50 0.31 -0.52 -0.05 0.05 6 1 0.03 -0.03 0.00 -0.28 -0.42 0.09 0.63 0.17 -0.02 7 1 -0.47 -0.21 0.03 0.12 -0.11 -0.04 -0.14 -0.05 -0.05 8 1 0.58 0.23 -0.03 0.01 0.15 0.06 -0.30 0.09 0.03 9 1 -0.01 0.32 0.08 0.09 -0.22 -0.18 0.08 -0.21 -0.18 10 1 0.15 0.08 -0.01 -0.06 0.16 -0.02 -0.09 0.18 -0.00 11 1 0.21 -0.28 -0.12 0.06 -0.23 -0.18 0.01 -0.14 -0.14 12 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 14 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 986.7204 1001.4298 1015.6831 Red. masses -- 1.1051 1.1070 1.0840 Frc consts -- 0.6339 0.6541 0.6589 IR Inten -- 139.2537 55.8109 1.5931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 0.01 -0.02 0.05 -0.03 -0.00 -0.02 2 6 0.02 -0.01 0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.02 3 6 0.05 0.01 0.02 0.00 0.00 -0.02 -0.06 -0.02 0.01 4 6 -0.03 0.02 -0.03 -0.01 -0.03 0.05 -0.02 0.02 -0.02 5 1 0.48 0.29 0.14 0.69 -0.11 -0.20 -0.06 0.12 0.10 6 1 0.52 -0.06 -0.02 0.19 0.35 -0.05 0.50 -0.02 -0.02 7 1 -0.27 -0.28 0.07 0.04 0.25 -0.07 0.64 0.10 -0.01 8 1 -0.20 -0.29 0.06 0.05 0.29 -0.08 0.47 0.05 0.01 9 1 -0.04 0.02 0.10 0.06 -0.08 -0.13 -0.04 0.17 0.10 10 1 0.05 -0.19 -0.01 -0.08 0.24 0.01 0.08 -0.11 -0.01 11 1 -0.06 0.17 0.14 0.02 -0.15 -0.15 0.07 -0.05 0.03 12 35 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 14 7 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 1074.7850 1124.2180 1192.9671 Red. masses -- 1.5543 3.2881 2.1246 Frc consts -- 1.0578 2.4484 1.7815 IR Inten -- 1.5265 25.9498 20.0279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.05 0.01 0.05 -0.16 -0.13 -0.00 -0.02 -0.12 2 6 0.15 0.06 -0.01 -0.08 0.23 0.12 -0.02 0.08 0.11 3 6 -0.03 -0.01 0.00 -0.06 0.19 0.07 0.05 -0.15 -0.14 4 6 -0.00 0.00 0.00 0.06 -0.18 -0.06 -0.02 0.09 0.14 5 1 0.05 0.01 -0.01 0.13 -0.27 -0.14 0.07 -0.05 -0.06 6 1 -0.03 0.00 0.00 0.10 -0.28 -0.05 -0.24 0.53 0.04 7 1 -0.01 0.00 -0.00 -0.09 0.19 0.08 0.14 -0.39 -0.10 8 1 -0.38 -0.14 0.02 -0.10 0.24 0.12 -0.08 0.23 0.07 9 1 -0.04 0.58 0.06 -0.01 -0.09 0.09 -0.08 0.04 0.16 10 1 0.29 0.12 -0.02 0.23 -0.60 -0.09 0.17 -0.46 -0.07 11 1 0.35 -0.46 -0.08 0.10 -0.08 0.08 0.05 0.09 0.15 12 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1341.6008 1349.0990 1432.8943 Red. masses -- 1.3072 1.2836 1.2585 Frc consts -- 1.3862 1.3765 1.5224 IR Inten -- 2.1517 0.2277 2.1791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.01 0.01 -0.06 0.05 -0.14 -0.03 2 6 0.01 -0.01 0.12 0.03 -0.07 0.03 -0.01 0.02 0.02 3 6 -0.00 -0.01 -0.11 0.03 -0.08 0.06 -0.00 0.01 -0.02 4 6 -0.00 -0.01 -0.01 -0.01 0.02 -0.05 0.00 -0.01 0.01 5 1 0.01 0.04 0.04 -0.07 0.19 0.15 0.01 -0.00 0.01 6 1 -0.02 0.08 -0.03 0.05 -0.05 -0.03 -0.02 0.05 -0.01 7 1 -0.27 0.66 -0.24 -0.20 0.52 -0.04 0.01 -0.03 -0.01 8 1 0.22 -0.53 0.22 -0.26 0.65 -0.11 0.03 -0.06 0.04 9 1 -0.03 -0.04 0.05 -0.07 0.10 0.16 0.09 0.58 0.14 10 1 0.01 -0.01 0.00 0.02 -0.06 -0.04 -0.18 0.45 -0.08 11 1 0.06 -0.01 0.05 0.00 0.13 0.15 -0.43 0.38 0.18 12 35 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 1484.8602 1495.0649 1505.9497 Red. masses -- 1.1988 1.0451 1.0690 Frc consts -- 1.5572 1.3763 1.4283 IR Inten -- 6.0640 10.0580 31.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.05 -0.02 0.00 0.00 -0.01 -0.05 2 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.01 0.02 0.02 -0.00 0.00 -0.00 -0.02 0.04 -0.01 4 6 0.03 -0.11 -0.04 0.00 -0.00 -0.00 0.01 -0.02 -0.00 5 1 -0.09 0.40 0.56 -0.00 0.00 0.00 -0.00 0.04 0.08 6 1 -0.16 0.61 -0.22 0.00 0.00 -0.00 -0.04 0.11 -0.04 7 1 0.02 -0.04 0.04 0.01 0.00 -0.00 0.05 -0.12 0.02 8 1 0.01 -0.04 -0.01 0.05 0.02 -0.00 0.00 -0.01 -0.01 9 1 0.05 0.02 -0.11 0.09 -0.19 -0.44 -0.21 -0.33 0.47 10 1 0.03 -0.08 0.02 0.67 0.27 -0.05 -0.19 0.43 -0.08 11 1 -0.06 -0.02 -0.11 0.01 0.21 0.45 0.43 -0.09 0.41 12 35 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 1714.4654 2183.8439 3031.4013 Red. masses -- 5.1486 12.7884 1.0380 Frc consts -- 8.9165 35.9344 5.6198 IR Inten -- 95.8566 1.7512 39.6911 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.01 0.00 -0.00 0.00 -0.02 0.05 -0.01 2 6 -0.15 0.36 -0.20 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.15 -0.34 0.20 0.00 -0.01 0.00 0.00 -0.00 -0.00 4 6 -0.01 0.05 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 -0.06 0.11 0.04 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 6 1 0.04 -0.10 0.03 -0.03 -0.01 0.01 0.00 -0.00 -0.00 7 1 -0.15 0.42 0.11 -0.00 0.00 -0.00 -0.00 0.00 0.01 8 1 0.17 -0.46 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 9 1 -0.02 -0.19 0.07 0.00 -0.00 -0.00 0.59 -0.08 0.20 10 1 -0.08 0.21 -0.02 -0.00 0.00 -0.00 -0.01 -0.04 -0.41 11 1 0.15 -0.12 0.06 -0.00 -0.00 -0.00 -0.38 -0.47 0.27 12 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.68 0.35 0.06 -0.00 0.00 0.00 14 7 0.00 0.00 0.00 -0.57 -0.29 -0.05 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3076.3449 3121.7399 3151.0016 Red. masses -- 1.0995 1.0995 1.0907 Frc consts -- 6.1305 6.3132 6.3806 IR Inten -- 26.1121 17.3789 30.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.01 -0.01 0.01 -0.09 -0.00 0.00 -0.02 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.08 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 6 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.14 8 1 0.00 0.00 0.00 0.00 -0.05 -0.25 -0.01 0.18 0.94 9 1 0.67 -0.11 0.23 0.26 -0.03 0.07 0.08 -0.01 0.02 10 1 -0.02 -0.01 -0.02 0.02 0.10 0.88 0.00 0.03 0.21 11 1 0.37 0.50 -0.30 -0.15 -0.19 0.09 -0.05 -0.06 0.03 12 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3172.8803 3275.7156 3395.7884 Red. masses -- 1.0889 1.0561 1.1212 Frc consts -- 6.4584 6.6769 7.6177 IR Inten -- 28.5347 10.1780 1.1397 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 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.01 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.01 -0.06 -0.03 0.01 -0.04 0.09 5 1 -0.00 0.02 -0.02 -0.09 0.42 -0.39 -0.13 0.60 -0.54 6 1 -0.00 -0.00 -0.02 0.01 0.20 0.79 -0.01 -0.15 -0.55 7 1 0.00 0.17 0.97 0.00 0.00 0.00 0.00 -0.01 -0.03 8 1 -0.00 0.03 0.14 0.00 0.00 0.01 -0.00 0.00 -0.00 9 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 0.01 0.04 -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 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 7 -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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Molecular mass: 159.97619 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1137.519976 2415.670611 3466.677193 X 0.998924 -0.046369 0.000821 Y 0.046369 0.998924 0.000031 Z -0.000822 0.000007 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07614 0.03586 0.02498 Rotational constants (GHZ): 1.58656 0.74710 0.52060 1 imaginary frequencies ignored. Zero-point vibrational energy 274660.9 (Joules/Mol) 65.64554 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.50 80.48 114.36 175.45 205.21 (Kelvin) 260.20 274.03 301.95 441.89 492.66 720.68 1166.34 1261.24 1323.59 1419.67 1440.83 1461.34 1546.38 1617.50 1716.41 1930.26 1941.05 2061.62 2136.38 2151.06 2166.73 2466.73 3142.06 4361.51 4426.17 4491.49 4533.59 4565.07 4713.02 4885.78 Zero-point correction= 0.104613 (Hartree/Particle) Thermal correction to Energy= 0.114343 Thermal correction to Enthalpy= 0.115288 Thermal correction to Gibbs Free Energy= 0.066984 Sum of electronic and zero-point Energies= -2821.156983 Sum of electronic and thermal Energies= -2821.147253 Sum of electronic and thermal Enthalpies= -2821.146308 Sum of electronic and thermal Free Energies= -2821.194612 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.752 29.919 101.664 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.119 Rotational 0.889 2.981 30.633 Vibrational 69.974 23.958 29.912 Vibration 1 0.596 1.977 4.722 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.904 Vibration 4 0.609 1.931 3.069 Vibration 5 0.616 1.911 2.768 Vibration 6 0.630 1.866 2.320 Vibration 7 0.634 1.853 2.223 Vibration 8 0.642 1.826 2.045 Vibration 9 0.697 1.660 1.378 Vibration 10 0.722 1.591 1.201 Vibration 11 0.856 1.248 0.656 Q Log10(Q) Ln(Q) Total Bot 0.154719D-30 -30.810456 -70.943697 Total V=0 0.203265D+18 17.308063 39.853287 Vib (Bot) 0.176078D-44 -44.754294 -103.050570 Vib (Bot) 1 0.393822D+01 0.595300 1.370730 Vib (Bot) 2 0.369350D+01 0.567438 1.306575 Vib (Bot) 3 0.259112D+01 0.413488 0.952092 Vib (Bot) 4 0.167504D+01 0.224026 0.515838 Vib (Bot) 5 0.142458D+01 0.153688 0.353880 Vib (Bot) 6 0.111030D+01 0.045440 0.104629 Vib (Bot) 7 0.105065D+01 0.021457 0.049405 Vib (Bot) 8 0.946461D+00 -0.023897 -0.055025 Vib (Bot) 9 0.616706D+00 -0.209922 -0.483363 Vib (Bot) 10 0.541453D+00 -0.266439 -0.613499 Vib (Bot) 11 0.327858D+00 -0.484315 -1.115176 Vib (V=0) 0.231326D+04 3.364225 7.746415 Vib (V=0) 1 0.446984D+01 0.650292 1.497352 Vib (V=0) 2 0.422719D+01 0.626052 1.441538 Vib (V=0) 3 0.313893D+01 0.496781 1.143880 Vib (V=0) 4 0.224807D+01 0.351811 0.810074 Vib (V=0) 5 0.200978D+01 0.303149 0.698026 Vib (V=0) 6 0.171769D+01 0.234944 0.540979 Vib (V=0) 7 0.166355D+01 0.221037 0.508956 Vib (V=0) 8 0.157042D+01 0.196015 0.451340 Vib (V=0) 9 0.129393D+01 0.111911 0.257685 Vib (V=0) 10 0.123700D+01 0.092370 0.212690 Vib (V=0) 11 0.109791D+01 0.040565 0.093404 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.795311D+08 7.900537 18.191658 Rotational 0.110484D+07 6.043301 13.915214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007498 0.000004097 -0.000009715 2 6 0.000014486 0.000005508 0.000017185 3 6 -0.000023585 0.000007737 0.000015429 4 6 0.000084180 0.000000935 -0.000066663 5 1 0.000023177 0.000002122 -0.000017636 6 1 0.000019473 0.000012010 -0.000002082 7 1 -0.000000851 -0.000005854 -0.000000231 8 1 0.000000207 0.000008371 0.000007615 9 1 -0.000006031 0.000008175 0.000007637 10 1 -0.000000873 0.000016986 -0.000036757 11 1 -0.000002796 0.000009578 -0.000004684 12 35 0.000006115 -0.000000041 -0.000032372 13 6 -0.000322974 -0.000139824 0.000350177 14 7 0.000216972 0.000070200 -0.000227903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350177 RMS 0.000093614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203503 RMS 0.000034443 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01535 0.00049 0.00157 0.00221 0.00276 Eigenvalues --- 0.01045 0.01296 0.01532 0.02002 0.02841 Eigenvalues --- 0.03438 0.04651 0.05774 0.05916 0.06059 Eigenvalues --- 0.08320 0.10359 0.10993 0.11501 0.12419 Eigenvalues --- 0.12847 0.14361 0.14395 0.16892 0.18548 Eigenvalues --- 0.32004 0.32982 0.33894 0.34420 0.34752 Eigenvalues --- 0.35027 0.35474 0.35842 0.36944 0.60725 Eigenvalues --- 1.15437 Eigenvectors required to have negative eigenvalues: R12 R11 D15 D11 D12 1 -0.58871 0.54465 -0.26926 -0.26148 0.21883 D16 A18 R14 A19 R13 1 0.21105 -0.18008 -0.17283 -0.14953 -0.13134 Angle between quadratic step and forces= 25.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03737489 RMS(Int)= 0.02642730 Iteration 2 RMS(Cart)= 0.01579770 RMS(Int)= 0.00781340 Iteration 3 RMS(Cart)= 0.00100658 RMS(Int)= 0.00767843 Iteration 4 RMS(Cart)= 0.00004610 RMS(Int)= 0.00767825 Iteration 5 RMS(Cart)= 0.00000250 RMS(Int)= 0.00767825 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00767825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82845 0.00005 0.00000 0.00021 0.00023 2.82868 R2 2.07586 -0.00000 0.00000 -0.00003 -0.00003 2.07583 R3 2.06868 0.00002 0.00000 0.00008 -0.00009 2.06859 R4 2.07623 0.00000 0.00000 0.00005 0.00005 2.07628 R5 2.53861 -0.00001 0.00000 -0.00016 0.00001 2.53862 R6 2.06169 0.00000 0.00000 0.00002 0.00002 2.06171 R7 2.75184 0.00000 0.00000 0.00057 0.00059 2.75243 R8 2.05741 -0.00000 0.00000 0.00000 0.00000 2.05741 R9 2.02879 -0.00001 0.00000 0.00035 -0.00889 2.01989 R10 2.03622 0.00001 0.00000 -0.00029 0.00383 2.04005 R11 4.58652 -0.00001 0.00000 -0.00700 -0.00700 4.57952 R12 4.65707 -0.00002 0.00000 0.00474 0.00537 4.66244 R13 4.68212 0.00001 0.00000 -0.01662 -0.01490 4.66722 R14 4.80470 -0.00001 0.00000 0.03636 0.03617 4.84087 R15 2.22427 -0.00000 0.00000 -0.00011 -0.00011 2.22416 A1 1.93702 -0.00001 0.00000 -0.00003 -0.00006 1.93696 A2 1.95103 0.00004 0.00000 0.00023 0.00037 1.95140 A3 1.93502 -0.00000 0.00000 0.00009 0.00008 1.93510 A4 1.89098 -0.00001 0.00000 -0.00011 -0.00017 1.89081 A5 1.85574 -0.00000 0.00000 0.00001 0.00001 1.85575 A6 1.89068 -0.00002 0.00000 -0.00022 -0.00025 1.89043 A7 2.18197 0.00003 0.00000 0.00002 0.00053 2.18250 A8 2.03165 -0.00001 0.00000 -0.00004 -0.00029 2.03136 A9 2.06956 -0.00002 0.00000 0.00001 -0.00024 2.06932 A10 2.15854 0.00002 0.00000 0.00046 -0.00020 2.15834 A11 2.09124 -0.00001 0.00000 -0.00013 0.00020 2.09144 A12 2.03334 -0.00002 0.00000 -0.00035 -0.00002 2.03332 A13 2.10771 -0.00002 0.00000 -0.00096 0.00161 2.10932 A14 2.10155 0.00001 0.00000 0.00022 0.00143 2.10298 A15 1.77519 -0.00002 0.00000 0.00007 0.00010 1.77529 A16 1.70027 -0.00002 0.00000 -0.01157 -0.01237 1.68790 A17 2.04623 0.00000 0.00000 -0.00070 -0.00439 2.04184 A18 1.54781 0.00001 0.00000 0.00142 0.00068 1.54848 A19 1.60372 0.00002 0.00000 0.00423 0.00412 1.60784 A20 2.80092 0.00004 0.00000 0.00778 0.00827 2.80919 A21 0.74860 0.00000 0.00000 -0.00216 -0.00421 0.74438 A22 2.75745 -0.00004 0.00000 -0.07930 -0.10834 2.64911 A23 2.64810 0.00008 0.00000 0.17174 0.18888 2.83698 A24 3.14199 -0.00003 0.00000 -0.06409 -0.08582 3.05617 A25 3.05872 0.00010 0.00000 0.19498 0.20032 3.25904 D1 -2.11148 -0.00001 0.00000 -0.00419 -0.00420 -2.11568 D2 1.02902 -0.00001 0.00000 -0.00393 -0.00396 1.02506 D3 0.00185 -0.00000 0.00000 -0.00419 -0.00421 -0.00236 D4 -3.14083 -0.00000 0.00000 -0.00393 -0.00397 3.13838 D5 2.11341 0.00000 0.00000 -0.00425 -0.00422 2.10918 D6 -1.02928 0.00000 0.00000 -0.00398 -0.00398 -1.03326 D7 -3.13356 0.00000 0.00000 0.00040 0.00033 -3.13324 D8 -0.00487 0.00000 0.00000 -0.00057 -0.00061 -0.00548 D9 0.00914 0.00000 0.00000 0.00013 0.00008 0.00922 D10 3.13784 0.00000 0.00000 -0.00084 -0.00086 3.13698 D11 -2.94972 0.00000 0.00000 -0.00282 -0.00319 -2.95291 D12 -0.06568 -0.00000 0.00000 -0.00949 -0.00995 -0.07563 D13 1.66645 0.00001 0.00000 -0.00431 -0.00449 1.66196 D14 -1.54326 0.00001 0.00000 -0.02196 -0.02087 -1.56413 D15 0.20437 0.00000 0.00000 -0.00188 -0.00228 0.20209 D16 3.08841 -0.00000 0.00000 -0.00855 -0.00904 3.07938 D17 -1.46264 0.00001 0.00000 -0.00336 -0.00358 -1.46622 D18 1.61084 0.00001 0.00000 -0.02101 -0.01996 1.59088 D19 -0.56134 -0.00000 0.00000 0.00076 -0.00330 -0.56464 D20 -3.04248 -0.00020 0.00000 -0.40006 -0.36196 2.87874 D21 -3.07987 0.00001 0.00000 0.00384 0.02265 -3.05722 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.232457 0.001800 NO RMS Displacement 0.051189 0.001200 NO Predicted change in Energy=-5.246743D-05 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4969 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3434 -DE/DX = 0.0 ! ! R6 R(2,8) 1.091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4565 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0887 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0689 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0796 -DE/DX = 0.0 ! ! R11 R(4,12) 2.4234 -DE/DX = 0.0 ! ! R12 R(4,13) 2.4673 -DE/DX = 0.0 ! ! R13 R(5,13) 2.4698 -DE/DX = 0.0 ! ! R14 R(6,13) 2.5617 -DE/DX = 0.0 ! ! R15 R(13,14) 1.177 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.9794 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.8069 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.873 -DE/DX = 0.0 ! ! A4 A(9,1,10) 108.3353 -DE/DX = 0.0 ! ! A5 A(9,1,11) 106.3266 -DE/DX = 0.0 ! ! A6 A(10,1,11) 108.3136 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.3884 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.5635 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.664 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.8309 -DE/DX = 0.0 ! ! A12 A(4,3,7) 116.5007 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.855 -DE/DX = 0.0 ! ! A14 A(3,4,6) 120.492 -DE/DX = 0.0 ! ! A15 A(3,4,12) 101.7166 -DE/DX = 0.0 ! ! A16 A(3,4,13) 96.7097 -DE/DX = 0.0 ! ! A17 A(5,4,6) 116.9887 -DE/DX = 0.0 ! ! A18 A(5,4,12) 88.7216 -DE/DX = 0.0 ! ! A19 A(6,4,12) 92.1226 -DE/DX = 0.0 ! ! A20 A(12,4,13) 160.9549 -DE/DX = 0.0 ! ! A21 A(5,13,6) 42.6501 -DE/DX = 0.0 ! ! A22 A(5,13,14) 151.7829 -DE/DX = 0.0 ! ! A23 A(6,13,14) 162.5469 -DE/DX = 0.0001 ! ! A24 L(4,13,14,10,-1) 175.1058 -DE/DX = 0.0 ! ! A25 L(4,13,14,10,-2) 186.7292 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) -121.2198 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) 58.7315 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -0.1353 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) 179.8159 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 120.8474 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) -59.2014 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5213 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -0.314 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 0.5285 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 179.7357 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -169.1895 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -4.3331 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 95.2234 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -89.6178 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 11.5789 -DE/DX = 0.0 ! ! D16 D(7,3,4,6) 176.4354 -DE/DX = 0.0 ! ! D17 D(7,3,4,12) -84.0081 -DE/DX = 0.0 ! ! D18 D(7,3,4,13) 91.1506 -DE/DX = 0.0 ! ! D19 D(6,5,13,4) -32.3515 -DE/DX = 0.0 ! ! D20 D(14,5,13,4) 164.9397 -DE/DX = -0.0002 ! ! D21 D(14,6,13,4) -175.1658 -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 0.389036D+01 0.988832D+01 0.329839D+02 x -0.506903D+00 -0.128842D+01 -0.429770D+01 y -0.286760D+01 -0.728872D+01 -0.243125D+02 z -0.257970D+01 -0.655693D+01 -0.218716D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.128020D+03 0.189706D+02 0.211077D+02 aniso 0.973449D+02 0.144250D+02 0.160500D+02 xx 0.908178D+02 0.134578D+02 0.149738D+02 yx -0.196872D+02 -0.291734D+01 -0.324597D+01 yy 0.180733D+03 0.267819D+02 0.297989D+02 zx 0.235876D+02 0.349533D+01 0.388908D+01 zy -0.361705D+01 -0.535991D+00 -0.596370D+00 zz 0.112509D+03 0.166722D+02 0.185503D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06344789 0.00663076 -0.00966020 6 -0.03372108 2.15264295 -1.84958185 6 1.97508108 3.12915709 -3.05609521 6 1.81923291 5.23234122 -4.82385471 1 3.40588084 5.73117787 -5.98561363 1 0.01246348 6.02832962 -5.32203283 1 3.85036504 2.35576337 -2.71243101 1 -1.89414460 2.96132955 -2.21756281 1 -1.12290579 -1.57315303 -0.64688746 1 1.99256841 -0.69254086 0.25322855 1 -0.67929510 0.58484210 1.84094334 35 2.81442561 8.79895964 -2.11737685 6 1.01525982 2.72880486 -8.66757775 7 0.48610313 1.55359624 -10.48038010 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.389036D+01 0.988832D+01 0.329839D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.389036D+01 0.988832D+01 0.329839D+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 0.128020D+03 0.189706D+02 0.211077D+02 aniso 0.973449D+02 0.144250D+02 0.160500D+02 xx 0.875980D+02 0.129807D+02 0.144430D+02 yx 0.314669D+02 0.466292D+01 0.518819D+01 yy 0.150495D+03 0.223011D+02 0.248133D+02 zx 0.435008D+01 0.644616D+00 0.717232D+00 zy 0.303150D+02 0.449222D+01 0.499827D+01 zz 0.145967D+03 0.216301D+02 0.240667D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C5H7Br1N1(1-)\BESSELMAN\26-D ec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C5H7NBr(-1)\\-1,1\C,0.0341011367,-0.0005334253,0.0016013713 \C,0.1756504874,-0.0445087806,1.490994615\C,1.3408424717,0.0167831033, 2.1567468892\C,1.4453727072,-0.0382869144,3.6081591357\H,2.3717673421, 0.18864494,4.1009926496\H,0.5577061021,-0.072364172,4.2180275859\H,2.2 757395365,0.1009856125,1.6051860696\H,-0.7487078692,-0.1322552714,2.06 38297702\H,-0.5916219819,0.8471522428,-0.3092063127\H,1.0050341401,0.0 87085758,-0.4963766574\H,-0.4648589284,-0.9056954211,-0.371021312\Br,1 .8890118143,-2.3951668428,3.9810353932\C,1.212790254,2.3775665931,4.03 58184334\N,1.0247104196,3.5195620504,4.250010665\\Version=ES64L-G16Rev C.01\State=1-A\HF=-2821.261596\RMSD=2.485e-09\RMSF=9.361e-05\ZeroPoint =0.1046128\Thermal=0.1143434\ETot=-2821.1472526\HTot=-2821.1463084\GTo t=-2821.194612\Dipole=-0.5069027,-2.8676014,-2.5796968\DipoleDeriv=0.0 001033,0.0196835,-0.1886054,-0.0155612,0.1505931,-0.0283341,-0.0535827 ,0.0101491,-0.0548287,0.3295872,-0.0103778,0.2957609,0.0568248,-0.2751 922,0.0231584,0.1481651,-0.0309822,0.4734807,-0.1115048,0.076172,-0.53 11498,-0.0008049,-0.1861347,-0.0180631,-0.3706535,-0.0157202,-0.581514 4,0.3054231,-0.5397611,0.225677,-0.5967984,3.6580623,-0.1999048,0.5218 215,-0.1195851,1.1489174,0.0423195,0.080027,-0.0363224,0.0502675,-0.25 56795,0.0129946,-0.0204835,0.0318989,0.0297245,0.0307051,0.0156246,0.0 401092,0.0474621,-0.2206733,0.0125853,-0.0214515,0.0306871,0.0208354,- 0.0626838,-0.0226111,0.0831363,-0.0125135,0.1388162,0.0083629,0.081740 3,0.0243234,-0.0342352,-0.0755156,-0.0152485,0.0724911,-0.0149772,0.12 5877,0.0181466,0.1072258,0.0125221,-0.0579471,0.0245261,0.1082084,-0.0 148544,0.1311417,-0.0467586,0.0931121,-0.0977778,0.0439754,-0.0756138, -0.1086976,-0.0213182,0.1333491,-0.0153466,0.0809523,0.0140414,0.03728 9,0.0101985,-0.0342738,0.0571016,-0.0974491,-0.0087527,-0.1092971,-0.0 660973,-0.0904489,-0.1041129,-0.0321807,-0.0950367,-0.6589152,0.271964 3,-0.0859769,0.4335239,-2.0643081,0.4441314,-0.1576353,0.2798244,-0.78 49788,-0.3105551,-0.0007541,-0.0261154,0.0162229,-0.8586606,-0.0994645 ,-0.0971646,-0.1102441,-0.5021094,-0.4618938,0.1358401,0.0412533,0.029 856,-1.1807964,-0.1903172,0.02662,-0.1348665,-0.4524201\Polar=90.81776 76,-19.6871609,180.7332472,23.5876426,-3.6170464,112.5094924\Quadrupol e=17.0580673,-31.4605304,14.4024631,4.8780929,0.7524162,-7.7838126\PG= C01 [X(C5H7Br1N1)]\NImag=1\\0.58275518,0.00397515,0.53124224,-0.019466 10,-0.00086348,0.50121992,-0.08980303,-0.00061066,-0.00816276,0.793916 67,-0.00108158,-0.07224723,0.00555494,0.04235953,0.15681286,-0.0017047 3,0.00559459,-0.23001729,0.08441708,-0.01133392,0.62463592,-0.00222773 ,-0.00124570,-0.00869593,-0.42876370,-0.02068150,-0.16852321,0.8031610 2,0.00058466,0.00923801,0.00035753,-0.02232360,-0.05123667,-0.00542548 ,0.04774936,0.13340289,-0.03387502,-0.00179960,-0.02189905,-0.15836077 ,-0.00537355,-0.19502332,0.06326811,-0.01422703,0.63649809,-0.00301990 ,-0.00047156,0.00006769,-0.00328699,0.00171701,-0.03627910,-0.10172698 ,-0.00739303,-0.00136249,0.70738314,-0.00211833,0.01064976,-0.00044626 ,0.00507526,0.00092233,-0.00058324,-0.01288763,-0.04308167,-0.00057860 ,0.10407337,0.00202278,0.00364574,0.00129573,0.00372612,-0.02621273,-0 .00102986,-0.03485343,0.01518830,0.00863205,-0.26476782,-0.01127036,0. 02779065,0.59729297,0.00018152,0.00022453,0.00022328,0.00059525,-0.000 68700,0.00021732,0.00418312,0.00025167,0.00313850,-0.30468873,-0.06801 821,-0.12977748,0.30783074,0.00020486,-0.00059621,0.00021555,-0.000565 34,0.00195871,0.00022626,0.00316050,0.00257900,0.00288403,-0.07181069, -0.02185139,-0.03467314,0.06487437,0.05050766,-0.00130149,0.00057959,0 .00020750,0.00178701,-0.00007208,-0.00549543,-0.02664225,-0.00654884,- 0.00660592,-0.12864834,-0.03210595,-0.12521657,0.13663861,0.03253031,0 .12494875,0.00009211,-0.00001837,-0.00009599,0.00145739,0.00018124,-0. 00073074,0.00567267,0.00028817,-0.00328065,-0.27613480,-0.01481399,0.1 4872153,-0.01319036,0.00040904,0.01481394,0.27806379,0.00005182,-0.000 04348,0.00000199,-0.00001444,-0.00125373,-0.00012572,-0.00137303,0.001 85993,0.00127627,-0.01124731,-0.01338101,0.00294081,-0.00458192,0.0016 3416,0.00330645,0.01120617,0.03474735,-0.00047912,-0.00007534,0.000006 88,0.00155199,0.00028236,0.00197253,0.02599914,0.00100773,-0.01120626, 0.14799430,0.00483953,-0.15764586,-0.01191141,-0.00085048,0.01006644,- 0.15662245,-0.00679078,0.15988615,0.00122901,0.00047817,0.00192734,-0. 02326054,-0.00256051,0.01554522,-0.25978660,-0.01987391,0.11960566,0.0 0481583,0.00070850,-0.00421749,0.00047310,0.00011026,0.00032510,0.0007 6423,-0.00003610,-0.00135907,0.27801250,0.00064434,-0.00685686,-0.0001 7410,-0.00163753,0.00527356,0.00099505,-0.01974269,-0.04052310,0.01100 216,-0.00101234,0.00143747,0.00065811,0.00049910,-0.00079906,0.0002566 6,-0.00005184,0.00268745,0.00000882,0.02227264,0.02739747,-0.00148149, -0.00042643,0.00161386,-0.01425167,-0.00119762,0.00978767,0.11943723,0 .01191899,-0.12698803,0.02895258,0.00182687,-0.01695979,-0.00042215,0. 00000575,0.00126487,-0.00139420,0.00045725,-0.00466528,-0.12778209,-0. 01279269,0.13613114,0.00520889,0.00032639,-0.00323447,-0.25085259,-0.0 1948404,0.11765350,-0.02351816,-0.00269432,0.01671581,0.00136729,0.000 44720,0.00203616,0.00031513,-0.00004327,-0.00012924,0.00006282,-0.0000 2248,-0.00116468,-0.00323498,-0.00088632,-0.00300488,0.26907122,-0.000 87078,0.00251455,0.00031025,-0.01917854,-0.04354685,0.01201801,-0.0017 6948,0.00632881,0.00086605,0.00015593,-0.00550253,-0.00011390,-0.00006 029,0.00002510,-0.00019552,-0.00001494,0.00023056,-0.00012073,-0.00082 701,0.01044722,0.00018794,0.02233769,0.02693616,0.02725169,0.00257708, -0.01340588,0.12119104,0.01204536,-0.13308856,-0.01417910,-0.00121797, 0.01036142,-0.00157150,-0.00022021,0.00120615,0.00006197,0.00000826,0. 00008464,0.00049732,-0.00000056,-0.00000222,-0.00288249,0.00020906,-0. 00103447,-0.12850401,-0.01343604,0.13949044,-0.13143211,0.11516741,-0. 03530562,-0.00345643,0.00044117,-0.00466571,0.00173715,0.00061660,0.00 028371,-0.00018109,-0.00035560,-0.00112282,0.00001002,-0.00004294,-0.0 0009806,-0.00000817,0.00004209,-0.00004793,0.00019111,0.00064393,0.000 04709,0.00028306,-0.00016676,-0.00046381,0.13896623,0.11522943,-0.2006 8815,0.05498869,-0.00124017,0.00245428,0.00033063,-0.00080654,-0.00049 614,-0.00019303,0.00002712,-0.00020091,-0.00048590,-0.00002357,0.00004 997,0.00002370,-0.00000025,0.00001051,0.00001725,0.00000948,0.00012074 ,-0.00001929,-0.00003209,0.00040626,0.00045987,-0.12673186,0.21763223, -0.03806232,0.05703369,-0.06529566,-0.02269735,0.02632105,-0.01140248, 0.00186985,0.00006785,-0.00387315,-0.00049229,-0.00240757,0.00123832,- 0.00003221,0.00013956,-0.00051344,0.00001319,-0.00001051,-0.00006782,- 0.00012478,0.00087320,0.00004893,0.00071121,-0.00105096,0.00104638,0.0 4497756,-0.06041467,0.07252634,-0.26253439,-0.01909151,0.10638765,0.00 431223,0.00041125,-0.00155707,0.00139125,0.00017590,-0.00118325,0.0002 5125,0.00013761,-0.00056865,-0.00001506,-0.00001024,0.00010516,-0.0001 4840,-0.00001570,-0.00004643,0.00033647,0.00001362,0.00047069,0.000861 94,-0.00004215,-0.00110467,-0.01498961,-0.00255479,0.00724194,0.282262 91,-0.01896646,-0.05151459,0.00952920,-0.00083413,-0.00093127,0.000410 17,0.00012509,-0.00059563,-0.00015547,0.00003670,-0.00017043,-0.000085 72,0.00000432,-0.00000160,-0.00000211,-0.00001356,0.00004178,-0.000016 83,0.00006196,0.00010443,0.00004026,-0.00003557,0.00213680,0.00021204, 0.02245994,0.00341508,-0.01250383,0.02108335,0.04834801,0.10331865,0.0 0930521,-0.10202823,0.03259990,0.00290829,-0.01602753,0.00146112,-0.00 004904,0.00168085,-0.00011476,-0.00012335,0.00092439,-0.00005730,0.000 01346,0.00003595,-0.00003376,-0.00001201,0.00021858,-0.00127236,-0.000 09123,0.00002247,-0.00146551,0.00021150,-0.00584472,-0.00852237,-0.002 22883,0.00403855,-0.11543056,-0.01066642,0.11229975,-0.10023314,-0.098 56057,-0.03378631,-0.00356116,-0.00119010,-0.00468693,0.00165963,-0.00 018889,0.00019033,-0.00020556,0.00062219,-0.00114719,-0.00001061,0.000 01155,-0.00006857,-0.00000774,-0.00002554,-0.00002085,0.00027261,-0.00 061805,0.00000061,0.00025747,0.00017659,-0.00038203,0.00885547,0.01606 009,0.00678429,-0.01178496,-0.02392375,-0.01038577,0.10474568,-0.09836 149,-0.22244361,-0.06987624,0.00156077,0.00443751,0.00009668,0.0011044 4,-0.00049282,0.00051814,-0.00000510,-0.00035807,0.00009938,-0.0000111 3,0.00006676,-0.00005326,-0.00000088,0.00000932,-0.00000769,0.00001549 ,0.00009612,0.00003360,-0.00003015,0.00040927,-0.00057623,-0.01189182, -0.02266561,-0.00819159,-0.00003269,-0.00079779,0.00062830,0.10770877, 0.24168902,-0.03628011,-0.07249804,-0.07411299,-0.01855942,-0.02815462 ,-0.01346565,0.00161496,0.00046382,-0.00407247,-0.00054955,0.00158604, 0.00176542,0.00005010,-0.00007571,-0.00022261,0.00000399,0.00004649,-0 .00009760,-0.00000960,-0.00085588,-0.00001808,0.00056272,0.00110995,0. 00111237,0.00469924,0.00719330,0.00314433,0.00546246,0.01320407,0.0050 4187,0.04326811,0.07752024,0.08211176,-0.00033560,-0.00030080,-0.00001 344,0.00219697,0.00139165,0.00060783,-0.00241595,0.00350013,-0.0048991 9,-0.01185760,-0.01051314,0.00498776,0.00238864,-0.00287481,0.00144978 ,0.00124754,0.00923887,-0.00237755,0.00015039,-0.00013642,-0.00033251, 0.00004457,0.00005435,0.00006937,0.00004617,0.00004786,-0.00015478,0.0 0005107,0.00000796,-0.00007791,0.00004730,-0.00004551,-0.00027309,0.00 734672,0.00184373,0.00100811,0.00085360,-0.00808923,-0.00200452,-0.004 26232,0.01218679,-0.01159248,0.01821137,-0.01133373,0.03386472,-0.0207 0760,0.00741716,-0.02003657,0.00310961,-0.00030630,-0.01523863,0.00252 430,-0.00055037,0.00050768,0.00011612,0.00025136,-0.00038936,-0.000197 88,-0.00031589,-0.00018686,0.00065674,-0.00020606,-0.00004562,0.000275 41,-0.00025121,0.00007231,0.00104950,-0.00299673,0.02979053,-0.0008136 6,-0.00079802,-0.00002710,0.00290905,0.00264811,0.00184331,-0.00673503 ,0.01177842,-0.00740002,0.00320288,-0.01072110,-0.00500014,0.00085649, -0.00030614,0.00100789,-0.00070695,-0.00157726,0.00098365,0.00013960,- 0.00031630,0.00046176,-0.00009605,0.00008028,0.00005368,0.00012831,0.0 0014000,-0.00039663,0.00011324,0.00002541,-0.00018655,0.00012909,-0.00 012672,-0.00068443,0.00115249,-0.00115717,0.00901575,-0.00000613,0.000 12348,0.00014485,0.00126890,-0.00118087,-0.00016059,0.00003114,-0.0012 8490,-0.00132223,-0.01666699,0.00158898,0.00114973,0.00249198,0.006819 15,0.00219119,0.00303156,-0.00421464,-0.00203914,0.00006069,0.00002857 ,-0.00032839,0.00013684,0.00026551,0.00003980,-0.00001286,0.00003968,- 0.00012205,0.00002248,-0.00000489,-0.00004570,-0.00002480,-0.00002041, -0.00007632,0.00157565,0.00151818,-0.00033872,0.04049261,-0.00052310,- 0.00010832,-0.00033602,0.00302482,0.00012272,0.00135089,-0.00287425,-0 .00392069,-0.00903800,-0.00233525,0.01617793,0.01028874,0.00092933,-0. 01108882,-0.00042313,0.00226454,-0.00965223,-0.00050420,0.00008641,0.0 0008445,0.00001813,-0.00008140,-0.00008764,0.00007879,0.00008306,0.000 04933,-0.00019106,0.00005028,0.00000297,-0.00006246,0.00011780,0.00001 190,-0.00020492,0.00186038,-0.01037615,0.00017889,-0.18197537,1.113380 80,-0.00079188,0.00013130,0.00002010,0.00415432,-0.00297372,0.00136351 ,-0.00446548,-0.00755817,-0.00708829,0.00030321,0.00843827,-0.00430489 ,0.00161732,0.00070061,0.00060999,-0.00187561,0.00112185,0.00076145,0. 00011056,0.00025846,0.00043507,-0.00009489,0.00013677,0.00000884,0.000 09338,0.00020151,-0.00053970,0.00011793,0.00000774,-0.00019167,0.00011 756,-0.00006759,-0.00052994,-0.00045754,0.00121220,0.00035231,-0.03173 643,0.20330079,0.05196129,0.00012532,0.00000404,0.00000982,-0.00076298 ,0.00036374,-0.00013288,0.00060315,0.00059219,0.00108148,0.00395114,-0 .00394621,-0.00141249,-0.00056474,-0.00024245,-0.00042284,-0.00090261, 0.00099222,0.00052320,-0.00002383,-0.00001699,0.00008919,-0.00000350,- 0.00006012,-0.00002356,-0.00000893,-0.00002438,0.00008774,-0.00001716, -0.00000096,0.00002634,-0.00001017,0.00000971,0.00008651,-0.00048587,0 .00083230,0.00005926,-0.03240107,0.17937275,0.03290756,0.03050125,-0.0 0061223,-0.00015423,-0.00011565,0.00247328,-0.00076172,0.00070839,-0.0 0294536,-0.00146944,-0.00339274,-0.00040110,0.01947102,0.00539064,-0.0 0081838,-0.00244772,-0.00040542,0.00087099,-0.00165198,-0.00031393,0.0 0010499,0.00002243,-0.00016889,-0.00005301,0.00009165,0.00005842,0.000 05067,0.00009928,-0.00032191,0.00008114,0.00000786,-0.00010884,0.00006 114,-0.00003430,-0.00038424,0.00076621,-0.00537316,0.00015158,0.178297 53,-1.09459624,-0.20491001,-0.17787585,1.08679655,0.00003984,-0.000056 30,-0.00000817,-0.00036567,0.00037526,-0.00022926,0.00040229,0.0008001 4,0.00038396,-0.00023227,0.00270491,0.00259513,-0.00060304,-0.00081833 ,-0.00017205,0.00069039,-0.00063428,-0.00021063,-0.00000560,-0.0000313 3,-0.00010013,0.00001431,-0.00000358,0.00001190,-0.00000296,-0.0000132 2,0.00004603,-0.00000844,0.00000147,0.00001629,-0.00001233,0.00000298, 0.00002802,0.00031879,-0.00168389,-0.00002349,0.03264401,-0.20445644,- 0.04285807,-0.03287933,0.20381260,0.04052048\\0.00000750,-0.00000410,0 .00000971,-0.00001449,-0.00000551,-0.00001718,0.00002359,-0.00000774,- 0.00001543,-0.00008418,-0.00000093,0.00006666,-0.00002318,-0.00000212, 0.00001764,-0.00001947,-0.00001201,0.00000208,0.00000085,0.00000585,0. 00000023,-0.00000021,-0.00000837,-0.00000762,0.00000603,-0.00000818,-0 .00000764,0.00000087,-0.00001699,0.00003676,0.00000280,-0.00000958,0.0 0000468,-0.00000611,0.00000004,0.00003237,0.00032297,0.00013982,-0.000 35018,-0.00021697,-0.00007020,0.00022790\\\@ The archive entry for this job was punched. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 12 minutes 50.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.1 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 26 10:58:43 2020.