Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513544/Gau-1344.inp" -scrdir="/scratch/webmo-13362/513544/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1345. 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(Cartesian,TS,NoEigenTest,CalcFC) SCRF=(PCM,Solv ent=Acetonitrile) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=10,26=3,38=1,57=2/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=2,72=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=10,26=3/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 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; 7/7=1/1,2,3,16; 1/5=1,11=1,18=10,26=3/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; ----------- C5H9NBr(-1) ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 0. C 0.19798 -1.26505 -0.8107 C 0.21729 -2.59809 -0.09884 H 0.92524 -2.5669 0.73547 H -0.78068 -2.82506 0.28368 H 0.52639 -3.39664 -0.77768 H 0.13098 -1.23115 -1.87953 C -0.08919 1.25558 -0.86473 H 0.82666 1.36388 -1.45574 H -0.94677 1.17487 -1.5413 H -0.21501 2.15461 -0.24777 H -0.91706 -0.11885 0.58608 H 0.83235 0.08146 0.70886 Br 2.6187 -1.08154 -1.18905 C -2.18638 -1.37638 -1.35292 N -3.32508 -1.46158 -1.63558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. 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= 58 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.000000 0.000000 0.000000 2 2 C 0 0.197980 -1.265048 -0.810701 3 3 C 0 0.217291 -2.598090 -0.098835 4 4 H 0 0.925239 -2.566899 0.735473 5 5 H 0 -0.780682 -2.825058 0.283677 6 6 H 0 0.526393 -3.396635 -0.777677 7 7 H 0 0.130978 -1.231154 -1.879528 8 8 C 0 -0.089192 1.255583 -0.864727 9 9 H 0 0.826657 1.363884 -1.455743 10 10 H 0 -0.946765 1.174870 -1.541299 11 11 H 0 -0.215007 2.154608 -0.247767 12 12 H 0 -0.917057 -0.118854 0.586080 13 13 H 0 0.832350 0.081461 0.708855 14 14 Br 0 2.618696 -1.081545 -1.189053 15 15 C 0 -2.186384 -1.376384 -1.352916 16 16 N 0 -3.325076 -1.461581 -1.635578 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.197980 -1.265048 -0.810701 3 6 0 0.217291 -2.598090 -0.098835 4 1 0 0.925239 -2.566899 0.735473 5 1 0 -0.780682 -2.825058 0.283677 6 1 0 0.526393 -3.396635 -0.777677 7 1 0 0.130978 -1.231154 -1.879528 8 6 0 -0.089192 1.255583 -0.864727 9 1 0 0.826657 1.363884 -1.455743 10 1 0 -0.946765 1.174870 -1.541299 11 1 0 -0.215007 2.154608 -0.247767 12 1 0 -0.917057 -0.118854 0.586080 13 1 0 0.832350 0.081461 0.708855 14 35 0 2.618696 -1.081545 -1.189053 15 6 0 -2.186384 -1.376384 -1.352916 16 7 0 -3.325076 -1.461581 -1.635578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515513 0.000000 3 C 2.609033 1.511333 0.000000 4 H 2.825944 2.148110 1.094638 0.000000 5 H 2.944637 2.142212 1.092602 1.783517 0.000000 6 H 3.524060 2.156991 1.092723 1.771204 1.778094 7 H 2.250671 1.071461 2.246515 3.041923 2.837448 8 C 1.527153 2.537512 3.940979 4.266272 4.295186 9 H 2.159335 2.778956 4.231993 4.501355 4.812105 10 H 2.156916 2.792385 4.203684 4.763289 4.399721 11 H 2.179438 3.490201 4.774641 4.955759 5.039791 12 H 1.094810 2.123221 2.811132 3.067458 2.726460 13 H 1.096320 2.127102 2.865424 2.650122 3.351194 14 Br 3.072646 2.456968 3.042241 2.962748 4.094453 15 C 2.916349 2.447771 2.973708 3.932034 2.598671 16 N 3.983399 3.623668 4.025121 4.990870 3.466490 6 7 8 9 10 6 H 0.000000 7 H 2.461653 0.000000 8 C 4.693576 2.694839 0.000000 9 H 4.817932 2.719887 1.095358 0.000000 10 H 4.863329 2.657984 1.095306 1.785517 0.000000 11 H 5.625547 3.774352 1.097595 1.780313 1.780051 12 H 3.832392 2.900829 2.163164 3.067261 2.490049 13 H 3.794804 2.985734 2.168862 2.515974 3.069851 14 Br 3.147476 2.586093 3.591659 3.043460 4.234147 15 C 3.430958 2.380878 3.400558 4.074071 2.842717 16 N 4.394797 3.472307 4.295129 5.025185 3.551919 11 12 13 14 15 11 H 0.000000 12 H 2.521270 0.000000 13 H 2.511975 1.765113 0.000000 14 Br 4.403246 4.071783 2.854062 0.000000 15 C 4.192325 2.636717 3.935602 4.816905 0.000000 16 N 4.967431 3.540796 5.016128 5.972624 1.176340 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.711100 0.954970 0.931073 2 6 0 -0.513120 -0.310078 0.120372 3 6 0 -0.493809 -1.643120 0.832238 4 1 0 0.214139 -1.611929 1.666546 5 1 0 -1.491782 -1.870088 1.214750 6 1 0 -0.184707 -2.441665 0.153396 7 1 0 -0.580122 -0.276184 -0.948455 8 6 0 -0.800292 2.210553 0.066346 9 1 0 0.115557 2.318854 -0.524670 10 1 0 -1.657865 2.129840 -0.610226 11 1 0 -0.926107 3.109578 0.683306 12 1 0 -1.628157 0.836116 1.517153 13 1 0 0.121250 1.036431 1.639928 14 35 0 1.907596 -0.126575 -0.257980 15 6 0 -2.897484 -0.421414 -0.421843 16 7 0 -4.036176 -0.506611 -0.704505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6869756 0.7367994 0.6434277 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 449.5714184707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -0.711100 0.954970 0.931073 2 C 2 1.9255 1.100 -0.513120 -0.310078 0.120372 3 C 3 1.9255 1.100 -0.493809 -1.643120 0.832238 4 H 4 1.4430 1.100 0.214139 -1.611929 1.666546 5 H 5 1.4430 1.100 -1.491782 -1.870088 1.214750 6 H 6 1.4430 1.100 -0.184707 -2.441665 0.153396 7 H 7 1.4430 1.100 -0.580122 -0.276184 -0.948455 8 C 8 1.9255 1.100 -0.800292 2.210553 0.066346 9 H 9 1.4430 1.100 0.115557 2.318854 -0.524670 10 H 10 1.4430 1.100 -1.657865 2.129840 -0.610226 11 H 11 1.4430 1.100 -0.926107 3.109578 0.683306 12 H 12 1.4430 1.100 -1.628157 0.836116 1.517153 13 H 13 1.4430 1.100 0.121250 1.036431 1.639928 14 Br 14 2.0945 1.100 1.907596 -0.126575 -0.257980 15 C 15 1.9255 1.100 -2.897484 -0.421414 -0.421843 16 N 16 1.8300 1.100 -4.036176 -0.506611 -0.704505 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.48D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 6412332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1029 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1033 670. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -2822.48708189 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 138 NOA= 41 NOB= 41 NVA= 97 NVB= 97 **** Warning!!: The largest alpha MO coefficient is 0.19711139D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=57544300. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 7.80D-15 1.96D-09 XBig12= 1.48D-01 2.65D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.80D-15 1.96D-09 XBig12= 6.37D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 7.80D-15 1.96D-09 XBig12= 1.64D-04 1.86D-03. 45 vectors produced by pass 3 Test12= 7.80D-15 1.96D-09 XBig12= 5.19D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 7.80D-15 1.96D-09 XBig12= 5.46D-10 3.70D-06. 24 vectors produced by pass 5 Test12= 7.80D-15 1.96D-09 XBig12= 4.98D-13 1.15D-07. 1 vectors produced by pass 6 Test12= 7.80D-15 1.96D-09 XBig12= 5.31D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 250 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.83332 -61.79535 -56.31468 -56.31290 -56.31285 Alpha occ. eigenvalues -- -14.25100 -10.25315 -10.18150 -10.17696 -10.16542 Alpha occ. eigenvalues -- -10.12021 -8.50547 -6.45449 -6.44904 -6.44899 Alpha occ. eigenvalues -- -2.57093 -2.56948 -2.56944 -2.56510 -2.56510 Alpha occ. eigenvalues -- -0.81264 -0.79969 -0.72707 -0.67580 -0.62882 Alpha occ. eigenvalues -- -0.56916 -0.45286 -0.43905 -0.42649 -0.40844 Alpha occ. eigenvalues -- -0.37306 -0.34981 -0.34331 -0.33937 -0.33692 Alpha occ. eigenvalues -- -0.26803 -0.26204 -0.25837 -0.23620 -0.23448 Alpha occ. eigenvalues -- -0.21899 Alpha virt. eigenvalues -- -0.03417 0.09359 0.09664 0.12095 0.14120 Alpha virt. eigenvalues -- 0.15913 0.16916 0.17619 0.19129 0.19419 Alpha virt. eigenvalues -- 0.20188 0.21724 0.23942 0.26035 0.27677 Alpha virt. eigenvalues -- 0.31998 0.40949 0.44686 0.47585 0.47740 Alpha virt. eigenvalues -- 0.49804 0.50453 0.52576 0.53825 0.54483 Alpha virt. eigenvalues -- 0.55501 0.57698 0.59117 0.60932 0.63715 Alpha virt. eigenvalues -- 0.66274 0.68445 0.69250 0.69385 0.74266 Alpha virt. eigenvalues -- 0.78198 0.79297 0.83017 0.84155 0.85084 Alpha virt. eigenvalues -- 0.87115 0.89398 0.91346 0.91986 0.92309 Alpha virt. eigenvalues -- 0.92719 0.95299 0.96792 0.98674 0.99739 Alpha virt. eigenvalues -- 1.01222 1.03753 1.10964 1.19495 1.38017 Alpha virt. eigenvalues -- 1.40230 1.42410 1.52797 1.54039 1.59381 Alpha virt. eigenvalues -- 1.61780 1.62161 1.64409 1.65520 1.69261 Alpha virt. eigenvalues -- 1.73057 1.84511 1.87568 1.94339 1.97001 Alpha virt. eigenvalues -- 1.99379 2.03802 2.04488 2.06323 2.11396 Alpha virt. eigenvalues -- 2.13155 2.19653 2.29221 2.31756 2.34453 Alpha virt. eigenvalues -- 2.42148 2.42892 2.49942 2.57375 2.66258 Alpha virt. eigenvalues -- 2.66429 2.71912 2.74423 2.99741 3.88089 Alpha virt. eigenvalues -- 4.15429 4.19400 4.25248 4.41219 4.55934 Alpha virt. eigenvalues -- 8.69630 73.25776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002395 0.368521 -0.037310 -0.005522 -0.003221 0.003766 2 C 0.368521 4.965670 0.355824 -0.034160 -0.029325 -0.025471 3 C -0.037310 0.355824 5.129957 0.364636 0.351565 0.371073 4 H -0.005522 -0.034160 0.364636 0.556476 -0.024335 -0.029345 5 H -0.003221 -0.029325 0.351565 -0.024335 0.539158 -0.025140 6 H 0.003766 -0.025471 0.371073 -0.029345 -0.025140 0.545322 7 H -0.040892 0.382600 -0.037375 0.003845 0.000791 -0.003932 8 C 0.375111 -0.033950 0.003732 0.000046 -0.000028 -0.000147 9 H -0.037576 -0.006339 0.000131 -0.000000 -0.000008 0.000003 10 H -0.037157 -0.006118 0.000029 0.000008 0.000004 -0.000000 11 H -0.028298 0.004115 -0.000140 0.000002 0.000000 0.000002 12 H 0.361981 -0.037324 -0.002999 0.000353 0.001968 -0.000009 13 H 0.360105 -0.038653 -0.003916 0.004089 0.000221 -0.000090 14 Br -0.033148 0.093789 -0.034052 -0.001181 0.004189 0.001298 15 C -0.017660 0.054648 -0.024019 0.001480 0.009126 0.000639 16 N 0.000125 -0.007973 0.000652 -0.000022 -0.000128 -0.000023 7 8 9 10 11 12 1 C -0.040892 0.375111 -0.037576 -0.037157 -0.028298 0.361981 2 C 0.382600 -0.033950 -0.006339 -0.006118 0.004115 -0.037324 3 C -0.037375 0.003732 0.000131 0.000029 -0.000140 -0.002999 4 H 0.003845 0.000046 -0.000000 0.000008 0.000002 0.000353 5 H 0.000791 -0.000028 -0.000008 0.000004 0.000000 0.001968 6 H -0.003932 -0.000147 0.000003 -0.000000 0.000002 -0.000009 7 H 0.494647 -0.002400 0.000813 0.002238 0.000061 0.001666 8 C -0.002400 5.102801 0.372108 0.366921 0.369322 -0.034685 9 H 0.000813 0.372108 0.558727 -0.028019 -0.028815 0.005074 10 H 0.002238 0.366921 -0.028019 0.562505 -0.028814 -0.004104 11 H 0.000061 0.369322 -0.028815 -0.028814 0.575858 -0.002260 12 H 0.001666 -0.034685 0.005074 -0.004104 -0.002260 0.569632 13 H 0.004003 -0.036532 -0.003928 0.005442 -0.002600 -0.030596 14 Br -0.020011 -0.011497 0.015359 0.000430 0.000071 0.003894 15 C 0.001987 -0.009559 0.000066 0.015058 0.000048 0.005041 16 N -0.000461 0.000075 0.000002 -0.000228 0.000003 -0.000028 13 14 15 16 1 C 0.360105 -0.033148 -0.017660 0.000125 2 C -0.038653 0.093789 0.054648 -0.007973 3 C -0.003916 -0.034052 -0.024019 0.000652 4 H 0.004089 -0.001181 0.001480 -0.000022 5 H 0.000221 0.004189 0.009126 -0.000128 6 H -0.000090 0.001298 0.000639 -0.000023 7 H 0.004003 -0.020011 0.001987 -0.000461 8 C -0.036532 -0.011497 -0.009559 0.000075 9 H -0.003928 0.015359 0.000066 0.000002 10 H 0.005442 0.000430 0.015058 -0.000228 11 H -0.002600 0.000071 0.000048 0.000003 12 H -0.030596 0.003894 0.005041 -0.000028 13 H 0.584280 -0.000208 0.001749 -0.000030 14 Br -0.000208 35.567054 0.001854 -0.000023 15 C 0.001749 0.001854 5.466523 0.669358 16 N -0.000030 -0.000023 0.669358 6.916340 Mulliken charges: 1 1 C -0.231220 2 C -0.005855 3 C -0.437788 4 H 0.163631 5 H 0.175162 6 H 0.162055 7 H 0.212422 8 C -0.461319 9 H 0.152402 10 H 0.151804 11 H 0.141446 12 H 0.162395 13 H 0.156662 14 Br -0.587819 15 C -0.176339 16 N -0.577639 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087837 2 C 0.206567 3 C 0.063059 8 C -0.015666 14 Br -0.587819 15 C -0.176339 16 N -0.577639 APT charges: 1 1 C -0.732430 2 C -0.342234 3 C -1.137573 4 H 0.374740 5 H 0.485484 6 H 0.416343 7 H 0.371598 8 C -1.193410 9 H 0.260210 10 H 0.368827 11 H 0.578192 12 H 0.464284 13 H 0.351438 14 Br -0.542260 15 C -2.192322 16 N 1.469113 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083292 2 C 0.029365 3 C 0.138994 8 C 0.013819 14 Br -0.542260 15 C -2.192322 16 N 1.469113 Electronic spatial extent (au): = 1701.2955 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6834 Y= 1.4306 Z= 3.4902 Tot= 7.6743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.0966 YY= -59.0271 ZZ= -59.5557 XY= -5.4730 XZ= -7.8116 YZ= -1.0684 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5368 YY= 20.5327 ZZ= 20.0041 XY= -5.4730 XZ= -7.8116 YZ= -1.0684 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 253.8187 YYY= -4.2294 ZZZ= -2.1020 XYY= 23.8079 XXY= 26.7727 XXZ= 38.4714 XZZ= 26.4159 YZZ= -0.0592 YYZ= 0.7818 XYZ= 4.2896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2385.8623 YYYY= -497.8989 ZZZZ= -194.0067 XXXY= -115.5844 XXXZ= -172.8455 YYYX= -13.3132 YYYZ= 4.9088 ZZZX= -24.8057 ZZZY= -0.5236 XXYY= -347.3631 XXZZ= -308.2752 YYZZ= -114.4771 XXYZ= -20.6671 YYXZ= -11.4714 ZZXY= -7.5482 N-N= 4.495714184707D+02 E-N=-7.629108636149D+03 KE= 2.804341367708D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 219.928 8.683 93.236 0.844 0.252 95.458 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000702336 0.000611993 -0.001587612 2 6 0.003445401 -0.000164949 0.004561687 3 6 0.001627113 0.000129686 -0.001709967 4 1 -0.001707725 -0.000057041 0.000325658 5 1 0.000857666 -0.000058856 0.000883067 6 1 -0.000536116 -0.000462913 0.000175021 7 1 -0.000169289 0.000142927 -0.000988296 8 6 0.000010590 0.000482940 0.001456029 9 1 -0.000714060 0.000739910 -0.000540097 10 1 0.000487969 0.000936956 -0.000770522 11 1 0.000151732 -0.001078546 -0.000810785 12 1 0.001051918 -0.000364039 0.000908027 13 1 -0.001579386 -0.000398036 0.000564960 14 35 -0.000519884 -0.000168645 -0.000898222 15 6 -0.001763313 -0.000159020 -0.001081025 16 7 -0.001344953 -0.000132367 -0.000487926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561687 RMS 0.001186301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06412 0.00028 0.00073 0.00138 0.00176 Eigenvalues --- 0.00325 0.00509 0.01022 0.01373 0.01720 Eigenvalues --- 0.01952 0.02220 0.02673 0.03305 0.04655 Eigenvalues --- 0.04966 0.05245 0.05971 0.06613 0.07620 Eigenvalues --- 0.09140 0.10453 0.10742 0.11611 0.12194 Eigenvalues --- 0.13236 0.15302 0.17453 0.18378 0.23684 Eigenvalues --- 0.33472 0.50487 0.59363 0.74399 0.76219 Eigenvalues --- 0.77254 0.80466 0.82811 0.83837 0.88247 Eigenvalues --- 1.01055 2.34053 Eigenvectors required to have negative eigenvalues: X2 X14 X16 X15 Y5 1 0.74190 -0.30332 -0.23422 -0.22776 0.17100 X3 X1 X7 Z12 Y12 1 0.15997 0.15619 -0.14598 -0.13446 -0.12871 RFO step: Lambda0=2.154776030D-04 Lambda=-5.90306682D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 B after Tr= 0.003128 -0.005531 -0.023285 Rot= 0.999999 -0.000963 -0.000990 -0.000019 Ang= -0.16 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00070 0.00000 -0.00076 0.00243 0.00243 Y1 -0.00000 0.00061 0.00000 0.00550 -0.00009 -0.00009 Z1 0.00000 -0.00159 0.00000 0.02925 0.00598 0.00598 X2 0.37413 0.00345 0.00000 -0.04113 -0.04086 0.33327 Y2 -2.39059 -0.00016 0.00000 -0.00615 -0.00881 -2.39940 Z2 -1.53200 0.00456 0.00000 0.04902 0.02047 -1.51154 X3 0.41062 0.00163 0.00000 0.00109 0.00415 0.41477 Y3 -4.90968 0.00013 0.00000 0.00719 0.00193 -4.90775 Z3 -0.18677 -0.00171 0.00000 0.06269 0.02915 -0.15762 X4 1.74845 -0.00171 0.00000 0.03610 0.04222 1.79067 Y4 -4.85074 -0.00006 0.00000 0.01961 0.01143 -4.83931 Z4 1.38984 0.00033 0.00000 0.03042 -0.00571 1.38413 X5 -1.47528 0.00086 0.00000 0.02806 0.03273 -1.44255 Y5 -5.33859 -0.00006 0.00000 0.01975 0.01287 -5.32572 Z5 0.53607 0.00088 0.00000 0.14049 0.10983 0.64590 X6 0.99474 -0.00054 0.00000 -0.05186 -0.05128 0.94346 Y6 -6.41871 -0.00046 0.00000 -0.01317 -0.01594 -6.43465 Z6 -1.46960 0.00018 0.00000 0.06374 0.02621 -1.44339 X7 0.24751 -0.00017 0.00000 -0.01429 -0.01802 0.22949 Y7 -2.32654 0.00014 0.00000 -0.01540 -0.01417 -2.34071 Z7 -3.55179 -0.00099 0.00000 0.04563 0.01738 -3.53441 X8 -0.16855 0.00001 0.00000 -0.00455 -0.00468 -0.17322 Y8 2.37271 0.00048 0.00000 0.01007 0.00760 2.38031 Z8 -1.63410 0.00146 0.00000 0.03629 0.01794 -1.61616 X9 1.56216 -0.00071 0.00000 -0.01329 -0.01565 1.54650 Y9 2.57737 0.00074 0.00000 0.02098 0.02075 2.59812 Z9 -2.75096 -0.00054 0.00000 0.02561 0.00427 -2.74669 X10 -1.78913 0.00049 0.00000 -0.00486 -0.00751 -1.79664 Y10 2.22018 0.00094 0.00000 0.03271 0.03265 2.25283 Z10 -2.91263 -0.00077 0.00000 0.03347 0.01809 -2.89454 X11 -0.40630 0.00015 0.00000 0.00311 0.00525 -0.40106 Y11 4.07162 -0.00108 0.00000 0.00119 -0.00355 4.06807 Z11 -0.46821 -0.00081 0.00000 0.04503 0.03038 -0.43783 X12 -1.73299 0.00105 0.00000 0.02134 0.02681 -1.70618 Y12 -0.22460 -0.00036 0.00000 0.01581 0.00795 -0.21665 Z12 1.10753 0.00091 0.00000 0.06665 0.04635 1.15388 X13 1.57291 -0.00158 0.00000 0.00666 0.01247 1.58538 Y13 0.15394 -0.00040 0.00000 -0.00703 -0.01512 0.13882 Z13 1.33954 0.00056 0.00000 0.02037 -0.00577 1.33377 X14 4.94862 -0.00052 0.00000 0.01467 0.01325 4.96186 Y14 -2.04382 -0.00017 0.00000 -0.00757 -0.00842 -2.05224 Z14 -2.24698 -0.00090 0.00000 -0.08152 -0.11858 -2.36556 X15 -4.13167 -0.00176 0.00000 -0.01766 -0.01948 -4.15115 Y15 -2.60099 -0.00016 0.00000 -0.02960 -0.03038 -2.63137 Z15 -2.55664 -0.00108 0.00000 0.00408 -0.01604 -2.57268 X16 -6.28348 -0.00134 0.00000 0.02140 0.01819 -6.26529 Y16 -2.76199 -0.00013 0.00000 0.00082 0.00131 -2.76068 Z16 -3.09079 -0.00049 0.00000 -0.16377 -0.17995 -3.27075 Item Value Threshold Converged? Maximum Force 0.004562 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.179951 0.001800 NO RMS Displacement 0.040352 0.001200 NO Predicted change in Energy=-2.024392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001284 -0.000047 0.003162 2 6 0 0.176360 -1.269708 -0.799870 3 6 0 0.219487 -2.597070 -0.083408 4 1 0 0.947580 -2.560853 0.732452 5 1 0 -0.763364 -2.818248 0.341797 6 1 0 0.499255 -3.405073 -0.763807 7 1 0 0.121441 -1.238651 -1.870329 8 6 0 -0.091666 1.259605 -0.855235 9 1 0 0.818373 1.374864 -1.453485 10 1 0 -0.950739 1.192146 -1.531727 11 1 0 -0.212230 2.152729 -0.231689 12 1 0 -0.902871 -0.114648 0.610607 13 1 0 0.838948 0.073461 0.705803 14 35 0 2.625706 -1.085999 -1.251801 15 6 0 -2.196694 -1.392460 -1.361405 16 7 0 -3.315449 -1.460890 -1.730804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512465 0.000000 3 C 2.607611 1.508996 0.000000 4 H 2.825786 2.147056 1.094102 0.000000 5 H 2.939662 2.141135 1.093487 1.773751 0.000000 6 H 3.525679 2.159941 1.092740 1.775526 1.777900 7 H 2.249121 1.072316 2.246776 3.034006 2.858584 8 C 1.527157 2.544076 3.945437 4.265757 4.302667 9 H 2.163293 2.798777 4.244059 4.503874 4.827744 10 H 2.164152 2.804762 4.221992 4.776518 4.430401 11 H 2.176048 3.490975 4.771683 4.948998 5.034207 12 H 1.095272 2.118573 2.811363 3.069680 2.720509 13 H 1.095806 2.123718 2.852775 2.636688 3.325941 14 Br 3.105127 2.497456 3.072192 2.988069 4.126261 15 C 2.938020 2.441674 2.987021 3.954218 2.643521 16 N 4.017638 3.618828 4.062092 5.044895 3.556857 6 7 8 9 10 6 H 0.000000 7 H 2.461812 0.000000 8 C 4.702846 2.705016 0.000000 9 H 4.839967 2.736774 1.095153 0.000000 10 H 4.881250 2.678245 1.095535 1.780243 0.000000 11 H 5.628367 3.781261 1.095909 1.777639 1.777136 12 H 3.831692 2.909921 2.166869 3.072752 2.509900 13 H 3.791483 2.978743 2.170212 2.521229 3.075870 14 Br 3.184027 2.584032 3.611542 3.059898 4.249619 15 C 3.416998 2.378321 3.423565 4.093554 2.874300 16 N 4.389408 3.446893 4.308188 5.020646 3.559506 11 12 13 14 15 11 H 0.000000 12 H 2.515442 0.000000 13 H 2.511418 1.754532 0.000000 14 Br 4.425366 4.106451 2.892933 0.000000 15 C 4.216956 2.682464 3.954415 4.833370 0.000000 16 N 4.993551 3.621478 5.054731 5.972211 1.180149 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.717784 0.967825 0.950951 2 6 0 -0.537251 -0.310485 0.162991 3 6 0 -0.497560 -1.629852 0.894268 4 1 0 0.225705 -1.584183 1.713939 5 1 0 -1.482763 -1.846972 1.316107 6 1 0 -0.213327 -2.445114 0.224462 7 1 0 -0.585897 -0.291250 -0.908048 8 6 0 -0.806424 2.217890 0.078204 9 1 0 0.107047 2.327146 -0.515928 10 1 0 -1.661468 2.142431 -0.602534 11 1 0 -0.931171 3.117746 0.691158 12 1 0 -1.625426 0.859331 1.554305 13 1 0 0.115695 1.049607 1.657644 14 35 0 1.914600 -0.130175 -0.276552 15 6 0 -2.906893 -0.440951 -0.411076 16 7 0 -4.023418 -0.514168 -0.786258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6122590 0.7297264 0.6413792 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 447.1267905818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.717784 0.967825 0.950951 2 C 2 1.9255 1.100 -0.537251 -0.310485 0.162991 3 C 3 1.9255 1.100 -0.497560 -1.629852 0.894268 4 H 4 1.4430 1.100 0.225705 -1.584183 1.713939 5 H 5 1.4430 1.100 -1.482763 -1.846972 1.316107 6 H 6 1.4430 1.100 -0.213327 -2.445114 0.224462 7 H 7 1.4430 1.100 -0.585897 -0.291250 -0.908048 8 C 8 1.9255 1.100 -0.806424 2.217890 0.078204 9 H 9 1.4430 1.100 0.107047 2.327146 -0.515928 10 H 10 1.4430 1.100 -1.661468 2.142431 -0.602534 11 H 11 1.4430 1.100 -0.931171 3.117746 0.691158 12 H 12 1.4430 1.100 -1.625426 0.859331 1.554305 13 H 13 1.4430 1.100 0.115695 1.049607 1.657644 14 Br 14 2.0945 1.100 1.914600 -0.130175 -0.276552 15 C 15 1.9255 1.100 -2.906893 -0.440951 -0.411076 16 N 16 1.8300 1.100 -4.023418 -0.514168 -0.786258 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.48D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003460 0.000470 -0.000254 Ang= 0.40 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= 6518028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 960 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 743 634. Error on total polarization charges = 0.00983 SCF Done: E(RB3LYP) = -2822.48724692 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.000012008 0.000081355 -0.000334089 2 6 0.000892973 -0.000057375 0.001283899 3 6 0.000037652 -0.000150474 -0.000284957 4 1 -0.000493162 -0.000018169 -0.000112914 5 1 0.000682344 0.000106790 0.000058146 6 1 -0.000219458 0.000042324 0.000284858 7 1 -0.000034628 0.000016996 -0.000175639 8 6 -0.000003315 0.000131264 0.000275447 9 1 -0.000172317 0.000164583 -0.000106827 10 1 0.000129764 0.000225542 -0.000130785 11 1 0.000042155 -0.000245532 -0.000169031 12 1 0.000351688 -0.000051038 0.000163284 13 1 -0.000369499 -0.000117447 0.000099959 14 35 -0.000110148 -0.000061908 -0.000311567 15 6 -0.007848331 -0.000476657 -0.002986147 16 7 0.007126292 0.000409747 0.002446362 ------------------------------------------------------------------- Cartesian Forces: Max 0.007848331 RMS 0.001658395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.06407 0.00044 0.00130 0.00161 0.00259 Eigenvalues --- 0.00325 0.00498 0.01021 0.01377 0.01716 Eigenvalues --- 0.01939 0.02205 0.02692 0.03307 0.04650 Eigenvalues --- 0.04965 0.05244 0.05973 0.06612 0.07619 Eigenvalues --- 0.09140 0.10454 0.10742 0.11619 0.12188 Eigenvalues --- 0.13236 0.15303 0.17443 0.18368 0.23684 Eigenvalues --- 0.33462 0.50538 0.59336 0.74469 0.76191 Eigenvalues --- 0.77265 0.80492 0.82830 0.83840 0.88254 Eigenvalues --- 1.01051 2.34056 Eigenvectors required to have negative eigenvalues: X2 X14 X16 X15 Y5 1 0.74163 -0.30264 -0.23302 -0.22716 0.17077 X3 X1 X7 Z12 Y12 1 0.15945 0.15534 -0.14533 -0.13497 -0.12904 RFO step: Lambda0=1.301749261D-05 Lambda=-3.03141481D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 B after Tr= -0.000054 -0.005994 -0.002643 Rot= 0.999998 0.000915 -0.000305 -0.001540 Ang= 0.21 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00243 -0.00001 0.00000 -0.00572 -0.00581 -0.00338 Y1 -0.00009 0.00008 0.00000 0.01116 0.00515 0.00506 Z1 0.00598 -0.00033 0.00000 -0.00768 -0.01034 -0.00437 X2 0.33327 0.00089 0.00000 -0.00324 0.00311 0.33638 Y2 -2.39940 -0.00006 0.00000 0.01938 0.01162 -2.38778 Z2 -1.51154 0.00128 0.00000 -0.01454 -0.01303 -1.52456 X3 0.41477 0.00004 0.00000 -0.03985 -0.02495 0.38982 Y3 -4.90775 -0.00015 0.00000 0.02037 0.01524 -4.89251 Z3 -0.15762 -0.00028 0.00000 -0.01533 -0.00926 -0.16688 X4 1.79067 -0.00049 0.00000 0.00410 0.01980 1.81047 Y4 -4.83931 -0.00002 0.00000 -0.01456 -0.01255 -4.85186 Z4 1.38413 -0.00011 0.00000 -0.05230 -0.04716 1.33697 X5 -1.44255 0.00068 0.00000 -0.02781 -0.01127 -1.45382 Y5 -5.32572 0.00011 0.00000 0.07921 0.06999 -5.25572 Z5 0.64590 0.00006 0.00000 0.04955 0.05741 0.70331 X6 0.94346 -0.00022 0.00000 -0.12790 -0.10901 0.83445 Y6 -6.43465 0.00004 0.00000 -0.00441 -0.01054 -6.44520 Z6 -1.44339 0.00028 0.00000 -0.02481 -0.01617 -1.45956 X7 0.22949 -0.00003 0.00000 0.03212 0.03703 0.26652 Y7 -2.34071 0.00002 0.00000 0.02844 0.01676 -2.32395 Z7 -3.53441 -0.00018 0.00000 -0.01536 -0.01392 -3.54833 X8 -0.17322 -0.00000 0.00000 0.02964 0.02118 -0.15204 Y8 2.38031 0.00013 0.00000 0.03061 0.02123 2.40154 Z8 -1.61616 0.00028 0.00000 0.01784 0.01088 -1.60528 X9 1.54650 -0.00017 0.00000 0.04372 0.03389 1.58039 Y9 2.59812 0.00016 0.00000 0.03628 0.03021 2.62833 Z9 -2.74669 -0.00011 0.00000 0.04105 0.03261 -2.71408 X10 -1.79664 0.00013 0.00000 0.04589 0.03696 -1.75968 Y10 2.25283 0.00023 0.00000 0.06012 0.04341 2.29624 Z10 -2.89454 -0.00013 0.00000 -0.00605 -0.01184 -2.90639 X11 -0.40106 0.00004 0.00000 0.02602 0.01314 -0.38792 Y11 4.06807 -0.00025 0.00000 0.01626 0.00835 4.07641 Z11 -0.43783 -0.00017 0.00000 0.03670 0.02682 -0.41101 X12 -1.70618 0.00035 0.00000 -0.01714 -0.01587 -1.72205 Y12 -0.21665 -0.00005 0.00000 0.01114 0.00191 -0.21474 Z12 1.15388 0.00016 0.00000 -0.02461 -0.02583 1.12805 X13 1.58538 -0.00037 0.00000 -0.02387 -0.02349 1.56189 Y13 0.13882 -0.00012 0.00000 -0.01338 -0.01209 0.12673 Z13 1.33377 0.00010 0.00000 0.01624 0.01241 1.34619 X14 4.96186 -0.00011 0.00000 0.02285 0.02769 4.98955 Y14 -2.05224 -0.00006 0.00000 -0.00913 -0.00408 -2.05632 Z14 -2.36556 -0.00031 0.00000 0.00411 0.00219 -2.36337 X15 -4.15115 -0.00785 0.00000 0.00770 0.01413 -4.13702 Y15 -2.63137 -0.00048 0.00000 0.00686 -0.01678 -2.64815 Z15 -2.57268 -0.00299 0.00000 -0.09867 -0.09396 -2.66665 X16 -6.26529 0.00713 0.00000 -0.02351 -0.01653 -6.28182 Y16 -2.76068 0.00041 0.00000 -0.13667 -0.16784 -2.92852 Z16 -3.27075 0.00245 0.00000 0.09268 0.09920 -3.17155 Item Value Threshold Converged? Maximum Force 0.007848 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.167837 0.001800 NO RMS Displacement 0.042148 0.001200 NO Predicted change in Energy=-1.582642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001790 0.002677 -0.002311 2 6 0 0.178007 -1.263559 -0.806764 3 6 0 0.206285 -2.589004 -0.088308 4 1 0 0.958060 -2.567495 0.707495 5 1 0 -0.769326 -2.781209 0.372175 6 1 0 0.441570 -3.410652 -0.772365 7 1 0 0.141038 -1.229781 -1.877696 8 6 0 -0.080458 1.270841 -0.849479 9 1 0 0.836308 1.390850 -1.436228 10 1 0 -0.931182 1.215117 -1.537993 11 1 0 -0.205279 2.157145 -0.217498 12 1 0 -0.911270 -0.113637 0.596940 13 1 0 0.826516 0.067062 0.712371 14 35 0 2.640358 -1.088157 -1.250641 15 6 0 -2.189218 -1.401338 -1.411128 16 7 0 -3.324197 -1.549705 -1.678310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510902 0.000000 3 C 2.601443 1.507908 0.000000 4 H 2.833888 2.145160 1.094957 0.000000 5 H 2.911936 2.142569 1.095812 1.772562 0.000000 6 H 3.527091 2.163483 1.094714 1.779792 1.781135 7 H 2.248649 1.072102 2.248033 3.023279 2.880557 8 C 1.527129 2.547903 3.944618 4.270306 4.287900 9 H 2.164614 2.806327 4.248889 4.503206 4.822288 10 H 2.166126 2.812264 4.226909 4.787442 4.432331 11 H 2.174729 3.492185 4.765712 4.952897 5.005317 12 H 1.095346 2.116419 2.801060 3.086751 2.680784 13 H 1.095904 2.121058 2.842615 2.637844 3.282543 14 Br 3.119166 2.508180 3.086790 2.975376 4.138345 15 C 2.956496 2.447038 2.983092 3.969111 2.664640 16 N 4.032028 3.620345 4.009058 5.006564 3.499779 6 7 8 9 10 6 H 0.000000 7 H 2.463387 0.000000 8 C 4.711140 2.712821 0.000000 9 H 4.863225 2.746999 1.095050 0.000000 10 H 4.885527 2.691204 1.095851 1.779118 0.000000 11 H 5.632642 3.787804 1.095681 1.776911 1.777094 12 H 3.817785 2.911520 2.167754 3.074294 2.514742 13 H 3.800937 2.976597 2.170498 2.523685 3.077608 14 Br 3.233790 2.580669 3.623346 3.071566 4.259524 15 C 3.371411 2.382690 3.450053 4.117129 2.905957 16 N 4.297076 3.485679 4.377703 5.100516 3.659296 11 12 13 14 15 11 H 0.000000 12 H 2.513600 0.000000 13 H 2.509522 1.750964 0.000000 14 Br 4.438132 4.120352 2.911695 0.000000 15 C 4.245418 2.706227 3.969899 4.842380 0.000000 16 N 5.059878 3.614038 5.055463 5.997653 1.175404 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.717343 0.996325 0.931274 2 6 0 -0.545333 -0.289746 0.157156 3 6 0 -0.538555 -1.598838 0.905500 4 1 0 0.206575 -1.567891 1.707218 5 1 0 -1.520234 -1.769463 1.361568 6 1 0 -0.306948 -2.438373 0.242221 7 1 0 -0.572735 -0.279781 -0.914549 8 6 0 -0.774065 2.245816 0.055102 9 1 0 0.149020 2.342083 -0.526088 10 1 0 -1.619450 2.184219 -0.639462 11 1 0 -0.894026 3.147551 0.665839 12 1 0 -1.633207 0.903952 1.524944 13 1 0 0.105502 1.067428 1.651606 14 35 0 1.922595 -0.152463 -0.268813 15 6 0 -2.908732 -0.414212 -0.464816 16 7 0 -4.043021 -0.555658 -0.738593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6012283 0.7258740 0.6361180 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.1164271155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.717343 0.996325 0.931274 2 C 2 1.9255 1.100 -0.545333 -0.289746 0.157156 3 C 3 1.9255 1.100 -0.538555 -1.598838 0.905500 4 H 4 1.4430 1.100 0.206575 -1.567891 1.707218 5 H 5 1.4430 1.100 -1.520234 -1.769463 1.361568 6 H 6 1.4430 1.100 -0.306948 -2.438373 0.242221 7 H 7 1.4430 1.100 -0.572735 -0.279781 -0.914549 8 C 8 1.9255 1.100 -0.774065 2.245816 0.055102 9 H 9 1.4430 1.100 0.149020 2.342083 -0.526088 10 H 10 1.4430 1.100 -1.619450 2.184219 -0.639462 11 H 11 1.4430 1.100 -0.894026 3.147551 0.665839 12 H 12 1.4430 1.100 -1.633207 0.903952 1.524944 13 H 13 1.4430 1.100 0.105502 1.067428 1.651606 14 Br 14 2.0945 1.100 1.922595 -0.152463 -0.268813 15 C 15 1.9255 1.100 -2.908732 -0.414212 -0.464816 16 N 16 1.8300 1.100 -4.043021 -0.555658 -0.738593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999962 0.007803 0.001019 0.003724 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= 6447468. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 979 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 9.92D-14 for 834 796. Error on total polarization charges = 0.00983 SCF Done: E(RB3LYP) = -2822.48723974 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 0.000083655 0.000174995 -0.000070627 2 6 0.000225551 0.000112680 -0.000168311 3 6 -0.000591946 -0.001308810 0.000111445 4 1 -0.000722664 -0.000206912 -0.000668760 5 1 0.001605086 0.000251864 -0.000770872 6 1 -0.000321546 0.001157399 0.001102593 7 1 0.000029865 -0.000036713 0.000221480 8 6 -0.000123814 0.000000748 -0.000068554 9 1 -0.000016679 -0.000023948 -0.000024686 10 1 0.000198182 0.000042184 0.000130240 11 1 -0.000008192 -0.000129997 -0.000123853 12 1 -0.000043855 0.000009403 0.000020683 13 1 -0.000128432 0.000007087 -0.000022990 14 35 0.000071165 0.000023121 -0.000012492 15 6 0.002241778 0.000099029 0.001374410 16 7 -0.002498154 -0.000172131 -0.001029706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498154 RMS 0.000700576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06404 0.00047 0.00160 0.00168 0.00265 Eigenvalues --- 0.00325 0.00582 0.01030 0.01388 0.01728 Eigenvalues --- 0.01950 0.02227 0.02700 0.03309 0.04649 Eigenvalues --- 0.04965 0.05245 0.05973 0.06613 0.07620 Eigenvalues --- 0.09140 0.10455 0.10742 0.11619 0.12187 Eigenvalues --- 0.13234 0.15302 0.17441 0.18361 0.23674 Eigenvalues --- 0.33489 0.50535 0.59285 0.74501 0.76190 Eigenvalues --- 0.77259 0.80538 0.82819 0.83862 0.88260 Eigenvalues --- 1.01053 2.34070 Eigenvectors required to have negative eigenvalues: X2 X14 X16 X15 Y5 1 0.74177 -0.30281 -0.23297 -0.22660 0.17091 X3 X1 X7 Z12 Y12 1 0.16025 0.15511 -0.14532 -0.13485 -0.12943 RFO step: Lambda0=4.495272222D-07 Lambda=-1.15972603D-04. Linear search not attempted -- option 19 set. B after Tr= -0.004999 -0.005716 -0.005637 Rot= 0.999999 0.000479 -0.000897 -0.000866 Ang= 0.15 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00338 0.00008 0.00000 0.01075 0.00573 0.00235 Y1 0.00506 0.00017 0.00000 0.02059 0.01490 0.01996 Z1 -0.00437 -0.00007 0.00000 0.01454 0.00887 0.00450 X2 0.33638 0.00023 0.00000 -0.02124 -0.02485 0.31154 Y2 -2.38778 0.00011 0.00000 0.01789 0.01127 -2.37651 Z2 -1.52456 -0.00017 0.00000 0.01073 0.00680 -1.51776 X3 0.38982 -0.00059 0.00000 -0.01594 -0.01278 0.37704 Y3 -4.89251 -0.00131 0.00000 0.00983 0.00460 -4.88791 Z3 -0.16688 0.00011 0.00000 -0.00380 -0.00543 -0.17231 X4 1.81047 -0.00072 0.00000 -0.04128 -0.03547 1.77501 Y4 -4.85186 -0.00021 0.00000 0.00817 0.00683 -4.84504 Z4 1.33697 -0.00067 0.00000 0.01379 0.00962 1.34659 X5 -1.45382 0.00161 0.00000 -0.01750 -0.01218 -1.46599 Y5 -5.25572 0.00025 0.00000 -0.01353 -0.02114 -5.27686 Z5 0.70331 -0.00077 0.00000 -0.03881 -0.03676 0.66655 X6 0.83445 -0.00032 0.00000 0.01733 0.02083 0.85528 Y6 -6.44520 0.00116 0.00000 0.02946 0.02382 -6.42138 Z6 -1.45956 0.00110 0.00000 -0.00354 -0.00456 -1.46411 X7 0.26652 0.00003 0.00000 -0.03204 -0.03939 0.22713 Y7 -2.32395 -0.00004 0.00000 0.02420 0.01550 -2.30845 Z7 -3.54833 0.00022 0.00000 0.01121 0.00737 -3.54097 X8 -0.15204 -0.00012 0.00000 0.03924 0.02719 -0.12485 Y8 2.40154 0.00000 0.00000 0.02180 0.01435 2.41589 Z8 -1.60528 -0.00007 0.00000 0.01356 0.00581 -1.59947 X9 1.58039 -0.00002 0.00000 0.04577 0.03137 1.61177 Y9 2.62833 -0.00002 0.00000 0.00520 -0.00030 2.62803 Z9 -2.71408 -0.00002 0.00000 0.02088 0.00981 -2.70426 X10 -1.75968 0.00020 0.00000 0.04407 0.02983 -1.72985 Y10 2.29624 0.00004 0.00000 0.03751 0.02604 2.32227 Z10 -2.90639 0.00013 0.00000 0.00649 0.00170 -2.90468 X11 -0.38792 -0.00001 0.00000 0.04907 0.03625 -0.35167 Y11 4.07641 -0.00013 0.00000 0.02404 0.01734 4.09376 Z11 -0.41101 -0.00012 0.00000 0.01139 0.00244 -0.40857 X12 -1.72205 -0.00004 0.00000 0.00851 0.00586 -1.71619 Y12 -0.21474 0.00001 0.00000 0.04155 0.03397 -0.18077 Z12 1.12805 0.00002 0.00000 0.01436 0.01196 1.14002 X13 1.56189 -0.00013 0.00000 0.01338 0.01059 1.57248 Y13 0.12673 0.00001 0.00000 0.00126 -0.00042 0.12631 Z13 1.34619 -0.00002 0.00000 0.01311 0.00452 1.35070 X14 4.98955 0.00007 0.00000 -0.01618 -0.02189 4.96767 Y14 -2.05632 0.00002 0.00000 -0.00918 -0.00857 -2.06489 Z14 -2.36337 -0.00001 0.00000 -0.01933 -0.03190 -2.39527 X15 -4.13702 0.00224 0.00000 -0.02476 -0.02984 -4.16687 Y15 -2.64815 0.00010 0.00000 0.01274 -0.00268 -2.65083 Z15 -2.66665 0.00137 0.00000 0.06169 0.06604 -2.60060 X16 -6.28182 -0.00250 0.00000 0.01424 0.00873 -6.27309 Y16 -2.92852 -0.00017 0.00000 -0.11583 -0.13550 -3.06402 Z16 -3.17155 -0.00103 0.00000 -0.06481 -0.05629 -3.22783 Item Value Threshold Converged? Maximum Force 0.002498 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.135504 0.001800 NO RMS Displacement 0.029826 0.001200 NO Predicted change in Energy=-6.086658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001241 0.010560 0.002381 2 6 0 0.164857 -1.257596 -0.803164 3 6 0 0.199520 -2.586568 -0.091183 4 1 0 0.939292 -2.563882 0.712583 5 1 0 -0.775769 -2.792396 0.352721 6 1 0 0.452593 -3.398046 -0.774776 7 1 0 0.120193 -1.221578 -1.873798 8 6 0 -0.066070 1.278436 -0.846405 9 1 0 0.852911 1.390693 -1.431035 10 1 0 -0.915395 1.228895 -1.537091 11 1 0 -0.186095 2.166322 -0.216206 12 1 0 -0.908166 -0.095661 0.603270 13 1 0 0.832119 0.066838 0.714762 14 35 0 2.628776 -1.092691 -1.267524 15 6 0 -2.205011 -1.402758 -1.376179 16 7 0 -3.319576 -1.621411 -1.708095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511256 0.000000 3 C 2.606366 1.508073 0.000000 4 H 2.830562 2.145606 1.092620 0.000000 5 H 2.929683 2.139266 1.091148 1.767245 0.000000 6 H 3.525094 2.159890 1.090799 1.773399 1.773960 7 H 2.247746 1.072170 2.246599 3.026892 2.868380 8 C 1.527246 2.546892 3.947044 4.266686 4.302703 9 H 2.164437 2.807325 4.247438 4.499025 4.830385 10 H 2.166688 2.808599 4.229828 4.783937 4.445409 11 H 2.174899 3.491547 4.770146 4.950149 5.025960 12 H 1.095159 2.116490 2.813157 3.084991 2.711583 13 H 1.095907 2.122137 2.844344 2.632903 3.300241 14 Br 3.119897 2.512711 3.084920 2.989914 4.135833 15 C 2.960649 2.442477 2.972270 3.949403 2.638735 16 N 4.076382 3.618361 3.991237 4.988577 3.476942 6 7 8 9 10 6 H 0.000000 7 H 2.460762 0.000000 8 C 4.705702 2.709299 0.000000 9 H 4.850047 2.748977 1.094951 0.000000 10 H 4.884782 2.681535 1.095835 1.778857 0.000000 11 H 5.628687 3.784084 1.095399 1.776778 1.776341 12 H 3.828371 2.908794 2.167678 3.073929 2.517072 13 H 3.790539 2.977834 2.170704 2.521402 3.078153 14 Br 3.208307 2.584022 3.614108 3.057389 4.245418 15 C 3.377235 2.384748 3.470523 4.142132 2.935063 16 N 4.272795 3.466891 4.442626 5.153560 3.732770 11 12 13 14 15 11 H 0.000000 12 H 2.511872 0.000000 13 H 2.512229 1.751408 0.000000 14 Br 4.432824 4.123578 2.915809 0.000000 15 C 4.261443 2.703429 3.969370 4.844939 0.000000 16 N 5.137252 3.672223 5.094800 5.988033 1.183315 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.701730 1.029013 0.926993 2 6 0 -0.555938 -0.270155 0.168836 3 6 0 -0.557661 -1.573368 0.927729 4 1 0 0.173213 -1.537503 1.739120 5 1 0 -1.542104 -1.742887 1.366750 6 1 0 -0.314119 -2.413769 0.276380 7 1 0 -0.587614 -0.271356 -0.902865 8 6 0 -0.732385 2.266992 0.033154 9 1 0 0.195382 2.339183 -0.543869 10 1 0 -1.574640 2.210604 -0.665618 11 1 0 -0.840683 3.179062 0.630061 12 1 0 -1.619983 0.963232 1.520167 13 1 0 0.121979 1.093289 1.646982 14 35 0 1.916065 -0.173280 -0.271090 15 6 0 -2.921668 -0.386199 -0.427442 16 7 0 -4.036773 -0.593252 -0.764938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5667298 0.7277532 0.6366759 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 445.9222210101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.701730 1.029013 0.926993 2 C 2 1.9255 1.100 -0.555938 -0.270155 0.168836 3 C 3 1.9255 1.100 -0.557661 -1.573368 0.927729 4 H 4 1.4430 1.100 0.173213 -1.537503 1.739120 5 H 5 1.4430 1.100 -1.542104 -1.742887 1.366750 6 H 6 1.4430 1.100 -0.314119 -2.413769 0.276380 7 H 7 1.4430 1.100 -0.587614 -0.271356 -0.902865 8 C 8 1.9255 1.100 -0.732385 2.266992 0.033154 9 H 9 1.4430 1.100 0.195382 2.339183 -0.543869 10 H 10 1.4430 1.100 -1.574640 2.210604 -0.665618 11 H 11 1.4430 1.100 -0.840683 3.179062 0.630061 12 H 12 1.4430 1.100 -1.619983 0.963232 1.520167 13 H 13 1.4430 1.100 0.121979 1.093289 1.646982 14 Br 14 2.0945 1.100 1.916065 -0.173280 -0.271090 15 C 15 1.9255 1.100 -2.921668 -0.386199 -0.427442 16 N 16 1.8300 1.100 -4.036773 -0.593252 -0.764938 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 0.007415 0.000005 0.003520 Ang= 0.94 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 1464. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1464 310. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 8.51D-14 for 872 800. Error on total polarization charges = 0.00983 SCF Done: E(RB3LYP) = -2822.48715549 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000070557 -0.000057966 -0.000031209 2 6 0.000269310 0.000168147 0.000297514 3 6 0.000437282 0.000755736 -0.000235867 4 1 0.000451493 0.000132375 0.000439643 5 1 -0.000981936 -0.000201609 0.000554922 6 1 0.000159424 -0.000696198 -0.000652505 7 1 -0.000081446 -0.000019976 -0.000164317 8 6 -0.000156410 -0.000099648 -0.000078482 9 1 -0.000047439 -0.000039952 -0.000049857 10 1 0.000094077 -0.000024398 0.000121971 11 1 -0.000012012 -0.000007131 0.000015818 12 1 0.000036731 -0.000002013 0.000038153 13 1 -0.000095788 -0.000033238 -0.000087273 14 35 -0.000140424 0.000023249 -0.000011536 15 6 -0.013525688 -0.002938961 -0.004124725 16 7 0.013522268 0.003041583 0.003967750 ------------------------------------------------------------------- Cartesian Forces: Max 0.013525688 RMS 0.002958983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06399 -0.00049 0.00167 0.00240 0.00303 Eigenvalues --- 0.00480 0.00730 0.01036 0.01392 0.01733 Eigenvalues --- 0.02095 0.02335 0.02759 0.03324 0.04646 Eigenvalues --- 0.04965 0.05246 0.05973 0.06613 0.07620 Eigenvalues --- 0.09139 0.10457 0.10742 0.11620 0.12185 Eigenvalues --- 0.13235 0.15301 0.17439 0.18367 0.23677 Eigenvalues --- 0.33477 0.50536 0.59283 0.74523 0.76166 Eigenvalues --- 0.77255 0.80595 0.82824 0.83874 0.88259 Eigenvalues --- 1.01045 2.34239 Eigenvectors required to have negative eigenvalues: X2 X14 X16 X15 Y5 1 0.74133 -0.30258 -0.23293 -0.22631 0.17101 X3 X1 X7 Z12 Y12 1 0.16003 0.15495 -0.14532 -0.13503 -0.12889 RFO step: Lambda0=2.277911599D-07 Lambda=-1.02464337D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 B after Tr= -0.008866 -0.002966 -0.009977 Rot= 0.999997 -0.000190 -0.001558 -0.001741 Ang= -0.27 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00235 0.00007 0.00000 -0.01883 -0.02776 -0.02541 Y1 0.01996 -0.00006 0.00000 0.00571 0.00268 0.02264 Z1 0.00450 -0.00003 0.00000 0.00524 -0.00467 -0.00017 X2 0.31154 0.00027 0.00000 -0.02064 -0.02596 0.28558 Y2 -2.37651 0.00017 0.00000 0.00385 0.00248 -2.37403 Z2 -1.51776 0.00030 0.00000 0.00917 -0.00262 -1.52038 X3 0.37704 0.00044 0.00000 -0.00089 0.00674 0.38378 Y3 -4.88791 0.00076 0.00000 0.01160 0.01003 -4.87787 Z3 -0.17231 -0.00024 0.00000 0.02354 0.01052 -0.16179 X4 1.77501 0.00045 0.00000 0.05543 0.06750 1.84250 Y4 -4.84504 0.00013 0.00000 0.00796 0.01090 -4.83413 Z4 1.34659 0.00044 0.00000 -0.02473 -0.04228 1.30431 X5 -1.46599 -0.00098 0.00000 0.02159 0.03335 -1.43265 Y5 -5.27686 -0.00020 0.00000 0.03559 0.02734 -5.24952 Z5 0.66655 0.00055 0.00000 0.09318 0.08568 0.75222 X6 0.85528 0.00016 0.00000 -0.06440 -0.05544 0.79984 Y6 -6.42138 -0.00070 0.00000 -0.00262 -0.00225 -6.42363 Z6 -1.46411 -0.00065 0.00000 0.01193 -0.00298 -1.46710 X7 0.22713 -0.00008 0.00000 -0.03452 -0.04635 0.18078 Y7 -2.30845 -0.00002 0.00000 -0.00184 -0.00280 -2.31125 Z7 -3.54097 -0.00016 0.00000 0.01042 -0.00102 -3.54199 X8 -0.12485 -0.00016 0.00000 0.06466 0.04239 -0.08247 Y8 2.41589 -0.00010 0.00000 0.02338 0.02078 2.43667 Z8 -1.59947 -0.00008 0.00000 0.02120 0.01236 -1.58712 X9 1.61177 -0.00005 0.00000 0.09563 0.06937 1.68114 Y9 2.62803 -0.00004 0.00000 0.00053 0.00448 2.63251 Z9 -2.70426 -0.00005 0.00000 0.06571 0.05144 -2.65282 X10 -1.72985 0.00009 0.00000 0.09271 0.06640 -1.66344 Y10 2.32227 -0.00002 0.00000 0.07556 0.06797 2.39025 Z10 -2.90468 0.00012 0.00000 -0.01982 -0.02376 -2.92844 X11 -0.35167 -0.00001 0.00000 0.07180 0.04746 -0.30421 Y11 4.09376 -0.00001 0.00000 0.01599 0.01217 4.10592 Z11 -0.40857 0.00002 0.00000 0.03366 0.02614 -0.38243 X12 -1.71619 0.00004 0.00000 -0.04902 -0.05390 -1.77009 Y12 -0.18077 -0.00000 0.00000 0.03150 0.02198 -0.15879 Z12 1.14002 0.00004 0.00000 -0.03607 -0.04061 1.09941 X13 1.57248 -0.00010 0.00000 -0.04892 -0.05379 1.51869 Y13 0.12631 -0.00003 0.00000 -0.03031 -0.02850 0.09781 Z13 1.35070 -0.00009 0.00000 0.04494 0.03025 1.38095 X14 4.96767 -0.00014 0.00000 -0.02557 -0.03493 4.93273 Y14 -2.06489 0.00002 0.00000 0.01802 0.03318 -2.03171 Z14 -2.39527 -0.00001 0.00000 -0.03262 -0.05877 -2.45404 X15 -4.16687 -0.01353 0.00000 -0.01582 -0.02313 -4.18999 Y15 -2.65083 -0.00294 0.00000 -0.11824 -0.13478 -2.78561 Z15 -2.60060 -0.00412 0.00000 -0.00671 -0.00471 -2.60531 X16 -6.27309 0.01352 0.00000 -0.00370 -0.01195 -6.28504 Y16 -3.06402 0.00304 0.00000 -0.02208 -0.04566 -3.10968 Z16 -3.22783 0.00397 0.00000 -0.04335 -0.03494 -3.26278 Item Value Threshold Converged? Maximum Force 0.013526 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.134780 0.001800 NO RMS Displacement 0.041531 0.001200 NO Predicted change in Energy=-2.974102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013448 0.011978 -0.000092 2 6 0 0.151122 -1.256285 -0.804552 3 6 0 0.203089 -2.581260 -0.085617 4 1 0 0.975011 -2.558112 0.690211 5 1 0 -0.758123 -2.777929 0.398060 6 1 0 0.423255 -3.399236 -0.776354 7 1 0 0.095664 -1.223061 -1.874340 8 6 0 -0.043640 1.289432 -0.839866 9 1 0 0.889619 1.393062 -1.403813 10 1 0 -0.880256 1.264865 -1.549666 11 1 0 -0.160979 2.172762 -0.202376 12 1 0 -0.936691 -0.084030 0.581780 13 1 0 0.803654 0.051759 0.730768 14 35 0 2.610291 -1.075133 -1.298623 15 6 0 -2.217249 -1.474080 -1.378673 16 7 0 -3.325898 -1.645574 -1.726587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510871 0.000000 3 C 2.603668 1.508352 0.000000 4 H 2.838826 2.146593 1.094673 0.000000 5 H 2.914901 2.142056 1.093870 1.771278 0.000000 6 H 3.525574 2.160345 1.093012 1.778408 1.777899 7 H 2.247228 1.071740 2.248505 3.022009 2.882771 8 C 1.529059 2.553401 3.951205 4.264081 4.311192 9 H 2.166416 2.814877 4.243136 4.472584 4.833112 10 H 2.173076 2.824028 4.255555 4.803563 4.489179 11 H 2.175240 3.495481 4.769371 4.946550 5.022593 12 H 1.095523 2.116468 2.825008 3.128489 2.706054 13 H 1.096993 2.119901 2.821338 2.615805 3.249150 14 Br 3.122819 2.514843 3.087786 2.971335 4.138171 15 C 2.994260 2.446678 2.959032 3.955493 2.643076 16 N 4.086636 3.618199 4.002754 5.017116 3.519917 6 7 8 9 10 6 H 0.000000 7 H 2.459396 0.000000 8 C 4.712285 2.720691 0.000000 9 H 4.855649 2.774141 1.095330 0.000000 10 H 4.904181 2.692138 1.097427 1.780496 0.000000 11 H 5.631868 3.793803 1.095644 1.776271 1.776747 12 H 3.832045 2.897530 2.169106 3.075678 2.523047 13 H 3.784902 2.985465 2.171782 2.522483 3.083433 14 Br 3.233783 2.583927 3.583988 3.010608 4.209813 15 C 3.322841 2.378711 3.556949 4.227738 3.052640 16 N 4.246695 3.450716 4.491520 5.206542 3.805669 11 12 13 14 15 11 H 0.000000 12 H 2.511920 0.000000 13 H 2.509966 1.751981 0.000000 14 Br 4.408006 4.135128 2.941470 0.000000 15 C 4.348722 2.723132 3.987955 4.844658 0.000000 16 N 5.188412 3.670870 5.096345 5.978871 1.174545 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.696300 1.047852 0.925496 2 6 0 -0.565855 -0.260226 0.180751 3 6 0 -0.574791 -1.552774 0.958161 4 1 0 0.184743 -1.523069 1.745901 5 1 0 -1.550376 -1.692565 1.432760 6 1 0 -0.373934 -2.408253 0.308172 7 1 0 -0.602642 -0.272832 -0.890284 8 6 0 -0.665405 2.286767 0.029865 9 1 0 0.280102 2.331105 -0.521315 10 1 0 -1.490707 2.260946 -0.693016 11 1 0 -0.760230 3.201375 0.625629 12 1 0 -1.631808 1.011561 1.494424 13 1 0 0.109726 1.090511 1.668394 14 35 0 1.906050 -0.190847 -0.276751 15 6 0 -2.931030 -0.417208 -0.425494 16 7 0 -4.039477 -0.563655 -0.785293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5312519 0.7293380 0.6381711 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 445.8578899673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.696300 1.047852 0.925496 2 C 2 1.9255 1.100 -0.565855 -0.260226 0.180751 3 C 3 1.9255 1.100 -0.574791 -1.552774 0.958161 4 H 4 1.4430 1.100 0.184743 -1.523069 1.745901 5 H 5 1.4430 1.100 -1.550376 -1.692565 1.432760 6 H 6 1.4430 1.100 -0.373934 -2.408253 0.308172 7 H 7 1.4430 1.100 -0.602642 -0.272832 -0.890284 8 C 8 1.9255 1.100 -0.665405 2.286767 0.029865 9 H 9 1.4430 1.100 0.280102 2.331105 -0.521315 10 H 10 1.4430 1.100 -1.490707 2.260946 -0.693016 11 H 11 1.4430 1.100 -0.760230 3.201375 0.625629 12 H 12 1.4430 1.100 -1.631808 1.011561 1.494424 13 H 13 1.4430 1.100 0.109726 1.090511 1.668394 14 Br 14 2.0945 1.100 1.906050 -0.190847 -0.276751 15 C 15 1.9255 1.100 -2.931030 -0.417208 -0.425494 16 N 16 1.8300 1.100 -4.039477 -0.563655 -0.785293 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.48D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003889 0.000044 0.004928 Ang= 0.72 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= 6473883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1459 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1467 1466. Error on total polarization charges = 0.00980 SCF Done: E(RB3LYP) = -2822.48715211 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000441554 0.000413473 -0.000080724 2 6 0.000080437 -0.000133423 0.000276501 3 6 0.000202846 -0.000448125 0.000427936 4 1 -0.000442825 -0.000077344 -0.000654194 5 1 0.000833584 0.000115046 -0.000253651 6 1 -0.000054781 0.000221815 0.000459534 7 1 0.000083420 -0.000117073 -0.000281491 8 6 -0.000568447 -0.000451603 -0.000395734 9 1 -0.000511034 -0.000284258 0.000046682 10 1 0.000753977 -0.000164793 0.000740864 11 1 -0.000214107 -0.000191713 -0.000042394 12 1 0.000065612 -0.000097429 -0.000137896 13 1 -0.000597304 0.000060672 -0.000390327 14 35 -0.000126274 0.000001304 0.000208404 15 6 0.004296417 0.001812174 0.001438628 16 7 -0.004243075 -0.000658722 -0.001362136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296417 RMS 0.001016854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06398 -0.00046 0.00181 0.00247 0.00301 Eigenvalues --- 0.00470 0.00713 0.01052 0.01395 0.01729 Eigenvalues --- 0.02141 0.02448 0.02770 0.03340 0.04650 Eigenvalues --- 0.04966 0.05247 0.05975 0.06613 0.07620 Eigenvalues --- 0.09139 0.10458 0.10741 0.11621 0.12181 Eigenvalues --- 0.13235 0.15301 0.17435 0.18362 0.23675 Eigenvalues --- 0.33482 0.50562 0.59253 0.74570 0.76162 Eigenvalues --- 0.77250 0.80614 0.82811 0.83888 0.88266 Eigenvalues --- 1.01045 2.34376 Eigenvectors required to have negative eigenvalues: X2 X14 X16 X15 Y5 1 0.74117 -0.30246 -0.23222 -0.22611 0.17134 X3 X1 X7 Z12 Y12 1 0.15982 0.15427 -0.14533 -0.13575 -0.12850 RFO step: Lambda0=4.586564206D-07 Lambda=-4.92174706D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 B after Tr= 0.009389 0.005331 0.007629 Rot= 0.999997 -0.000429 0.000946 0.002003 Ang= -0.26 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.02541 0.00044 0.00000 0.00535 0.01479 -0.01063 Y1 0.02264 0.00041 0.00000 -0.01608 -0.01066 0.01198 Z1 -0.00017 -0.00008 0.00000 -0.00877 -0.00117 -0.00134 X2 0.28558 0.00008 0.00000 0.01911 0.02180 0.30738 Y2 -2.37403 -0.00013 0.00000 -0.01724 -0.01181 -2.38584 Z2 -1.52038 0.00028 0.00000 -0.00433 0.00182 -1.51856 X3 0.38378 0.00020 0.00000 0.01946 0.00956 0.39334 Y3 -4.87787 -0.00045 0.00000 -0.01629 -0.01239 -4.89026 Z3 -0.16179 0.00043 0.00000 -0.00278 0.00139 -0.16040 X4 1.84250 -0.00044 0.00000 -0.04102 -0.05353 1.78897 Y4 -4.83413 -0.00008 0.00000 0.01021 0.00721 -4.82693 Z4 1.30431 -0.00065 0.00000 0.05103 0.05791 1.36222 X5 -1.43265 0.00083 0.00000 -0.00395 -0.01707 -1.44971 Y5 -5.24952 0.00012 0.00000 -0.05388 -0.04333 -5.29285 Z5 0.75222 -0.00025 0.00000 -0.07466 -0.07432 0.67790 X6 0.79984 -0.00005 0.00000 0.10035 0.08673 0.88657 Y6 -6.42363 0.00022 0.00000 -0.00480 -0.00178 -6.42540 Z6 -1.46710 0.00046 0.00000 0.01648 0.02027 -1.44683 X7 0.18078 0.00008 0.00000 0.02871 0.03547 0.21625 Y7 -2.31125 -0.00012 0.00000 -0.02110 -0.01355 -2.32480 Z7 -3.54199 -0.00028 0.00000 -0.00494 0.00108 -3.54091 X8 -0.08247 -0.00057 0.00000 -0.06586 -0.04379 -0.12626 Y8 2.43667 -0.00045 0.00000 -0.03005 -0.02277 2.41391 Z8 -1.58712 -0.00040 0.00000 -0.02220 -0.01278 -1.59989 X9 1.68114 -0.00051 0.00000 -0.09338 -0.06837 1.61276 Y9 2.63251 -0.00028 0.00000 -0.01167 -0.01040 2.62210 Z9 -2.65282 0.00005 0.00000 -0.06238 -0.04948 -2.70231 X10 -1.66344 0.00075 0.00000 -0.09249 -0.06826 -1.73171 Y10 2.39025 -0.00016 0.00000 -0.06768 -0.05284 2.33740 Z10 -2.92844 0.00074 0.00000 0.01460 0.02092 -2.90752 X11 -0.30421 -0.00021 0.00000 -0.06551 -0.03898 -0.34319 Y11 4.10592 -0.00019 0.00000 -0.02413 -0.01700 4.08893 Z11 -0.38243 -0.00004 0.00000 -0.03044 -0.01999 -0.40242 X12 -1.77009 0.00007 0.00000 0.03086 0.03734 -1.73275 Y12 -0.15879 -0.00010 0.00000 -0.03909 -0.02775 -0.18654 Z12 1.09941 -0.00014 0.00000 0.02676 0.03093 1.13033 X13 1.51869 -0.00060 0.00000 0.02887 0.03617 1.55486 Y13 0.09781 0.00006 0.00000 0.01878 0.01676 0.11457 Z13 1.38095 -0.00039 0.00000 -0.03980 -0.02915 1.35180 X14 4.93273 -0.00013 0.00000 0.02179 0.02758 4.96031 Y14 -2.03171 0.00000 0.00000 -0.00469 -0.01712 -2.04882 Z14 -2.45404 0.00021 0.00000 0.02142 0.03666 -2.41738 X15 -4.18999 0.00430 0.00000 0.01838 0.02174 -4.16825 Y15 -2.78561 0.00181 0.00000 0.03354 0.05785 -2.72776 Z15 -2.60531 0.00144 0.00000 -0.01437 -0.01699 -2.62230 X16 -6.28504 -0.00424 0.00000 -0.00477 -0.00117 -6.28620 Y16 -3.10968 -0.00066 0.00000 0.12625 0.15956 -2.95012 Z16 -3.26278 -0.00136 0.00000 0.03973 0.03291 -3.22987 Item Value Threshold Converged? Maximum Force 0.004296 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.159563 0.001800 NO RMS Displacement 0.041603 0.001200 NO Predicted change in Energy=-1.036301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005623 0.006337 -0.000711 2 6 0 0.162659 -1.262532 -0.803590 3 6 0 0.208145 -2.587815 -0.084879 4 1 0 0.946683 -2.554299 0.720853 5 1 0 -0.767155 -2.800856 0.358730 6 1 0 0.469151 -3.400177 -0.765627 7 1 0 0.114433 -1.230233 -1.873767 8 6 0 -0.066811 1.277384 -0.846627 9 1 0 0.853438 1.387558 -1.429999 10 1 0 -0.916380 1.236901 -1.538595 11 1 0 -0.181608 2.163767 -0.212954 12 1 0 -0.916932 -0.098713 0.598146 13 1 0 0.822796 0.060629 0.715341 14 35 0 2.624883 -1.084190 -1.279225 15 6 0 -2.205743 -1.443466 -1.387662 16 7 0 -3.326515 -1.561137 -1.709173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510947 0.000000 3 C 2.604306 1.508307 0.000000 4 H 2.825668 2.146458 1.093511 0.000000 5 H 2.930778 2.140557 1.092423 1.768945 0.000000 6 H 3.523471 2.159839 1.091546 1.775717 1.775336 7 H 2.247634 1.071750 2.247650 3.029496 2.868466 8 C 1.528031 2.550624 3.949130 4.262155 4.309920 9 H 2.165322 2.809367 4.246097 4.491447 4.834117 10 H 2.169989 2.819880 4.243383 4.790544 4.463810 11 H 2.174976 3.493837 4.769260 4.940160 5.031617 12 H 1.095513 2.117747 2.815662 3.085129 2.716860 13 H 1.096338 2.119832 2.834150 2.617866 3.292903 14 Br 3.121444 2.514077 3.086741 2.996312 4.139537 15 C 2.977598 2.446060 2.972143 3.951908 2.638546 16 N 4.050203 3.617124 4.023211 5.015140 3.516170 6 7 8 9 10 6 H 0.000000 7 H 2.462205 0.000000 8 C 4.708864 2.715882 0.000000 9 H 4.848863 2.756064 1.095135 0.000000 10 H 4.900987 2.694748 1.096461 1.779536 0.000000 11 H 5.629068 3.790142 1.095625 1.776237 1.776596 12 H 3.831549 2.907646 2.168805 3.075156 2.519827 13 H 3.780940 2.978521 2.170631 2.522730 3.080354 14 Br 3.205427 2.584022 3.606854 3.044715 4.242085 15 C 3.372048 2.380123 3.502967 4.168343 2.978189 16 N 4.321971 3.460739 4.407591 5.122964 3.696873 11 12 13 14 15 11 H 0.000000 12 H 2.513444 0.000000 13 H 2.508735 1.750937 0.000000 14 Br 4.422957 4.127970 2.921715 0.000000 15 C 4.299906 2.722650 3.982082 4.845182 0.000000 16 N 5.099414 3.642594 5.072000 5.985940 1.171898 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.710527 1.012987 0.934511 2 6 0 -0.555747 -0.282066 0.171725 3 6 0 -0.544780 -1.586034 0.929707 4 1 0 0.183615 -1.542286 1.744135 5 1 0 -1.529678 -1.767708 1.366008 6 1 0 -0.290271 -2.422950 0.276813 7 1 0 -0.589296 -0.280678 -0.899499 8 6 0 -0.736547 2.259265 0.050773 9 1 0 0.193204 2.335003 -0.522941 10 1 0 -1.577569 2.213989 -0.651265 11 1 0 -0.842868 3.166050 0.656438 12 1 0 -1.631445 0.942664 1.523673 13 1 0 0.109297 1.073170 1.659924 14 35 0 1.915444 -0.163558 -0.275213 15 6 0 -2.919274 -0.436375 -0.439124 16 7 0 -4.037753 -0.542767 -0.772340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5678014 0.7271678 0.6374947 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 445.9864811998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.710527 1.012987 0.934511 2 C 2 1.9255 1.100 -0.555747 -0.282066 0.171725 3 C 3 1.9255 1.100 -0.544780 -1.586034 0.929707 4 H 4 1.4430 1.100 0.183615 -1.542286 1.744135 5 H 5 1.4430 1.100 -1.529678 -1.767708 1.366008 6 H 6 1.4430 1.100 -0.290271 -2.422950 0.276813 7 H 7 1.4430 1.100 -0.589296 -0.280678 -0.899499 8 C 8 1.9255 1.100 -0.736547 2.259265 0.050773 9 H 9 1.4430 1.100 0.193204 2.335003 -0.522941 10 H 10 1.4430 1.100 -1.577569 2.213989 -0.651265 11 H 11 1.4430 1.100 -0.842868 3.166050 0.656438 12 H 12 1.4430 1.100 -1.631445 0.942664 1.523673 13 H 13 1.4430 1.100 0.109297 1.073170 1.659924 14 Br 14 2.0945 1.100 1.915444 -0.163558 -0.275213 15 C 15 1.9255 1.100 -2.919274 -0.436375 -0.439124 16 N 16 1.8300 1.100 -4.037753 -0.542767 -0.772340 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999949 -0.008235 -0.000127 -0.005845 Ang= -1.16 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 5.44D-15 for 356. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1461 1311. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1115 596. Error on total polarization charges = 0.00980 SCF Done: E(RB3LYP) = -2822.48719693 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000151282 0.000177083 -0.000060302 2 6 -0.000045801 -0.000274520 0.000241120 3 6 0.000250854 0.000270849 0.000098142 4 1 0.000202478 0.000042822 -0.000093314 5 1 -0.000035387 0.000032634 0.000173890 6 1 0.000086703 -0.000395063 -0.000219052 7 1 0.000118903 -0.000082979 -0.000229607 8 6 -0.000338097 -0.000186061 -0.000217435 9 1 -0.000215317 -0.000177610 0.000006850 10 1 0.000381974 -0.000069193 0.000377464 11 1 -0.000128775 -0.000158095 -0.000048212 12 1 -0.000058417 -0.000112203 -0.000143945 13 1 -0.000351058 0.000013188 -0.000162494 14 35 -0.000042746 -0.000002263 0.000104902 15 6 0.009921599 0.002068009 0.003181422 16 7 -0.009898193 -0.001146598 -0.003009427 ------------------------------------------------------------------- Cartesian Forces: Max 0.009921599 RMS 0.002153975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06406 0.00046 0.00151 0.00199 0.00308 Eigenvalues --- 0.00433 0.00668 0.01029 0.01386 0.01733 Eigenvalues --- 0.02178 0.02557 0.02955 0.03433 0.04667 Eigenvalues --- 0.04965 0.05246 0.05976 0.06612 0.07619 Eigenvalues --- 0.09139 0.10457 0.10741 0.11621 0.12185 Eigenvalues --- 0.13237 0.15301 0.17438 0.18367 0.23684 Eigenvalues --- 0.33482 0.50557 0.59298 0.74531 0.76175 Eigenvalues --- 0.77259 0.80553 0.82825 0.83869 0.88266 Eigenvalues --- 1.01047 2.35184 Eigenvectors required to have negative eigenvalues: X2 X14 X16 X15 Y5 1 0.74134 -0.30279 -0.23162 -0.22666 0.17200 X3 X1 X7 Z12 Y12 1 0.15890 0.15528 -0.14540 -0.13536 -0.12815 RFO step: Lambda0=1.764943219D-09 Lambda=-3.10211449D-04. Linear search not attempted -- option 19 set. B after Tr= -0.004416 0.007118 -0.007623 Rot= 0.999998 -0.001432 -0.001581 0.000059 Ang= -0.24 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01063 0.00015 0.00000 -0.02772 -0.03213 -0.04275 Y1 0.01198 0.00018 0.00000 -0.02335 -0.01624 -0.00426 Z1 -0.00134 -0.00006 0.00000 0.00411 -0.00342 -0.00476 X2 0.30738 -0.00005 0.00000 -0.02060 -0.03006 0.27732 Y2 -2.38584 -0.00027 0.00000 -0.02991 -0.01851 -2.40435 Z2 -1.51856 0.00024 0.00000 0.01669 0.00125 -1.51731 X3 0.39334 0.00025 0.00000 0.04479 0.03940 0.43273 Y3 -4.89026 0.00027 0.00000 -0.01317 -0.00575 -4.89601 Z3 -0.16040 0.00010 0.00000 0.04395 0.02090 -0.13950 X4 1.78897 0.00020 0.00000 0.06740 0.06676 1.85573 Y4 -4.82693 0.00004 0.00000 0.03814 0.04110 -4.78583 Z4 1.36222 -0.00009 0.00000 0.02327 -0.00395 1.35826 X5 -1.44971 -0.00004 0.00000 0.06316 0.06049 -1.38923 Y5 -5.29285 0.00003 0.00000 -0.03934 -0.03421 -5.32707 Z5 0.67790 0.00017 0.00000 0.07920 0.06068 0.73858 X6 0.88657 0.00009 0.00000 0.06049 0.05088 0.93745 Y6 -6.42540 -0.00040 0.00000 -0.02283 -0.01181 -6.43722 Z6 -1.44683 -0.00022 0.00000 0.05933 0.03025 -1.41657 X7 0.21625 0.00012 0.00000 -0.03680 -0.05266 0.16359 Y7 -2.32480 -0.00008 0.00000 -0.05464 -0.03744 -2.36224 Z7 -3.54091 -0.00023 0.00000 0.01539 0.00042 -3.54049 X8 -0.12626 -0.00034 0.00000 0.02393 0.01476 -0.11150 Y8 2.41391 -0.00019 0.00000 -0.02313 -0.01143 2.40248 Z8 -1.59989 -0.00022 0.00000 0.00278 0.00235 -1.59755 X9 1.61276 -0.00022 0.00000 0.04251 0.02995 1.64272 Y9 2.62210 -0.00018 0.00000 -0.04736 -0.03278 2.58932 Z9 -2.70231 0.00001 0.00000 0.02911 0.02365 -2.67866 X10 -1.73171 0.00038 0.00000 0.04198 0.02860 -1.70310 Y10 2.33740 -0.00007 0.00000 0.00095 0.01664 2.35404 Z10 -2.90752 0.00038 0.00000 -0.01953 -0.01509 -2.92261 X11 -0.34319 -0.00013 0.00000 0.02771 0.02253 -0.32066 Y11 4.08893 -0.00016 0.00000 -0.02290 -0.01461 4.07431 Z11 -0.40242 -0.00005 0.00000 0.00236 0.00738 -0.39504 X12 -1.73275 -0.00006 0.00000 -0.05494 -0.05592 -1.78867 Y12 -0.18654 -0.00011 0.00000 -0.01070 -0.00651 -0.19305 Z12 1.13033 -0.00014 0.00000 -0.03809 -0.04064 1.08969 X13 1.55486 -0.00035 0.00000 -0.05699 -0.05701 1.49785 Y13 0.11457 0.00001 0.00000 -0.03697 -0.03400 0.08057 Z13 1.35180 -0.00016 0.00000 0.03758 0.02544 1.37723 X14 4.96031 -0.00004 0.00000 -0.02732 -0.03977 4.92054 Y14 -2.04882 -0.00000 0.00000 0.03132 0.04492 -2.00390 Z14 -2.41738 0.00010 0.00000 -0.03808 -0.06706 -2.48444 X15 -4.16825 0.00992 0.00000 -0.02047 -0.03329 -4.20155 Y15 -2.72776 0.00207 0.00000 0.01986 0.03480 -2.69295 Z15 -2.62230 0.00318 0.00000 0.06196 0.05985 -2.56245 X16 -6.28620 -0.00990 0.00000 0.00276 -0.01253 -6.29873 Y16 -2.95012 -0.00115 0.00000 0.06844 0.08585 -2.86427 Z16 -3.22987 -0.00301 0.00000 -0.10602 -0.10200 -3.33187 Item Value Threshold Converged? Maximum Force 0.009922 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.102003 0.001800 NO RMS Displacement 0.039226 0.001200 NO Predicted change in Energy=-1.605343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022624 -0.002256 -0.002521 2 6 0 0.146750 -1.272330 -0.802927 3 6 0 0.228993 -2.590857 -0.073818 4 1 0 0.982012 -2.532551 0.718761 5 1 0 -0.735148 -2.818962 0.390841 6 1 0 0.496078 -3.406429 -0.749617 7 1 0 0.086568 -1.250044 -1.873547 8 6 0 -0.059002 1.271335 -0.845386 9 1 0 0.869288 1.370210 -1.417485 10 1 0 -0.901243 1.245705 -1.546579 11 1 0 -0.169686 2.156033 -0.209048 12 1 0 -0.946523 -0.102156 0.576640 13 1 0 0.792629 0.042636 0.728801 14 35 0 2.603835 -1.060419 -1.314712 15 6 0 -2.223362 -1.425049 -1.355992 16 7 0 -3.333145 -1.515709 -1.763151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510769 0.000000 3 C 2.601778 1.508933 0.000000 4 H 2.816369 2.145076 1.094814 0.000000 5 H 2.931937 2.143571 1.094307 1.771496 0.000000 6 H 3.523577 2.163158 1.092335 1.776494 1.778111 7 H 2.251585 1.072542 2.248798 3.027657 2.874747 8 C 1.527671 2.552326 3.949024 4.242619 4.326194 9 H 2.163630 2.807625 4.231486 4.450595 4.836674 10 H 2.171058 2.826979 4.262121 4.790995 4.505852 11 H 2.173130 3.493779 4.765522 4.916305 5.042835 12 H 1.094987 2.113706 2.828174 3.105843 2.731342 13 H 1.096123 2.119548 2.810190 2.582160 3.261450 14 Br 3.120872 2.518749 3.085763 2.988728 4.141279 15 C 2.949487 2.438573 3.002853 3.975623 2.684995 16 N 4.043501 3.618139 4.086394 5.080790 3.617698 6 7 8 9 10 6 H 0.000000 7 H 2.465951 0.000000 8 C 4.711557 2.726841 0.000000 9 H 4.837521 2.772431 1.094896 0.000000 10 H 4.922399 2.703968 1.096220 1.779592 0.000000 11 H 5.628183 3.799682 1.095384 1.776881 1.775629 12 H 3.841650 2.896263 2.167101 3.072713 2.515320 13 H 3.764268 2.990277 2.170954 2.524851 3.081223 14 Br 3.204018 2.585516 3.570442 2.987838 4.202089 15 C 3.418905 2.373661 3.495091 4.169142 2.986177 16 N 4.389193 3.431792 4.396580 5.109643 3.685981 11 12 13 14 15 11 H 0.000000 12 H 2.514000 0.000000 13 H 2.504408 1.751790 0.000000 14 Br 4.388676 4.135277 2.945020 0.000000 15 C 4.284532 2.667476 3.949261 4.841126 0.000000 16 N 5.089635 3.628872 5.065597 5.971274 1.185586 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.721393 0.984557 0.954406 2 6 0 -0.562389 -0.305540 0.184477 3 6 0 -0.517794 -1.609218 0.942971 4 1 0 0.222411 -1.547734 1.747293 5 1 0 -1.493966 -1.809184 1.395309 6 1 0 -0.254630 -2.444111 0.289599 7 1 0 -0.603660 -0.305404 -0.887271 8 6 0 -0.719029 2.239992 0.083971 9 1 0 0.220703 2.309114 -0.473633 10 1 0 -1.549384 2.214818 -0.631275 11 1 0 -0.823851 3.140213 0.699178 12 1 0 -1.656876 0.914481 1.519169 13 1 0 0.081829 1.030142 1.698881 14 35 0 1.906741 -0.150579 -0.288262 15 6 0 -2.925081 -0.426089 -0.406955 16 7 0 -4.029196 -0.504897 -0.831612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5571756 0.7282547 0.6418682 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.1556275883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.721393 0.984557 0.954406 2 C 2 1.9255 1.100 -0.562389 -0.305540 0.184477 3 C 3 1.9255 1.100 -0.517794 -1.609218 0.942971 4 H 4 1.4430 1.100 0.222411 -1.547734 1.747293 5 H 5 1.4430 1.100 -1.493966 -1.809184 1.395309 6 H 6 1.4430 1.100 -0.254630 -2.444111 0.289599 7 H 7 1.4430 1.100 -0.603660 -0.305404 -0.887271 8 C 8 1.9255 1.100 -0.719029 2.239992 0.083971 9 H 9 1.4430 1.100 0.220703 2.309114 -0.473633 10 H 10 1.4430 1.100 -1.549384 2.214818 -0.631275 11 H 11 1.4430 1.100 -0.823851 3.140213 0.699178 12 H 12 1.4430 1.100 -1.656876 0.914481 1.519169 13 H 13 1.4430 1.100 0.081829 1.030142 1.698881 14 Br 14 2.0945 1.100 1.906741 -0.150579 -0.288262 15 C 15 1.9255 1.100 -2.925081 -0.426089 -0.406955 16 N 16 1.8300 1.100 -4.029196 -0.504897 -0.831612 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.48D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 -0.007115 -0.000522 -0.000291 Ang= -0.82 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= 6438675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1463 1328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1435. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1463 1328. Error on total polarization charges = 0.00985 SCF Done: E(RB3LYP) = -2822.48701567 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.000376793 0.000298317 0.000025740 2 6 0.000178516 -0.000302108 0.000442736 3 6 -0.000500435 0.000152663 0.000397617 4 1 -0.000690769 -0.000161028 -0.000597779 5 1 0.000644689 0.000330863 -0.000412118 6 1 -0.000192170 0.000131997 -0.000025884 7 1 0.000064159 0.000131954 0.000114530 8 6 -0.000234931 -0.000149603 -0.000115649 9 1 -0.000302513 -0.000005224 -0.000021048 10 1 0.000185139 -0.000216255 0.000243720 11 1 -0.000165340 0.000058065 -0.000018522 12 1 0.000294388 0.000108023 0.000241935 13 1 0.000035756 0.000196137 -0.000192552 14 35 0.000038621 -0.000176143 0.000112982 15 6 -0.017687633 -0.001938178 -0.006947841 16 7 0.017955729 0.001540521 0.006752131 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955729 RMS 0.003922465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06410 0.00026 0.00166 0.00256 0.00320 Eigenvalues --- 0.00467 0.00687 0.01101 0.01453 0.01756 Eigenvalues --- 0.02231 0.02610 0.03011 0.03495 0.04655 Eigenvalues --- 0.04964 0.05247 0.05977 0.06612 0.07617 Eigenvalues --- 0.09139 0.10454 0.10741 0.11624 0.12186 Eigenvalues --- 0.13239 0.15302 0.17438 0.18367 0.23689 Eigenvalues --- 0.33472 0.50576 0.59323 0.74539 0.76194 Eigenvalues --- 0.77262 0.80478 0.82831 0.83854 0.88266 Eigenvalues --- 1.01049 2.35562 Eigenvectors required to have negative eigenvalues: X2 X14 X16 X15 Y5 1 0.74149 -0.30234 -0.23159 -0.22628 0.17234 X3 X1 X7 Z12 Y12 1 0.15745 0.15570 -0.14435 -0.13570 -0.12822 RFO step: Lambda0=2.989548326D-08 Lambda=-6.68644754D-04. Linear search not attempted -- option 19 set. B after Tr= 0.005256 -0.001100 0.006130 Rot= 1.000000 0.000539 0.000781 0.000312 Ang= 0.11 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.04275 0.00038 0.00000 0.00851 0.01378 -0.02898 Y1 -0.00426 0.00030 0.00000 0.00354 0.00245 -0.00182 Z1 -0.00476 0.00003 0.00000 -0.00613 -0.00005 -0.00482 X2 0.27732 0.00018 0.00000 0.01584 0.02199 0.29931 Y2 -2.40435 -0.00030 0.00000 0.00897 0.00604 -2.39832 Z2 -1.51731 0.00044 0.00000 -0.01246 -0.00329 -1.52060 X3 0.43273 -0.00050 0.00000 -0.01948 -0.01703 0.41571 Y3 -4.89601 0.00015 0.00000 0.00366 0.00213 -4.89388 Z3 -0.13950 0.00040 0.00000 -0.02355 -0.01150 -0.15100 X4 1.85573 -0.00069 0.00000 -0.03341 -0.03325 1.82248 Y4 -4.78583 -0.00016 0.00000 -0.01695 -0.01773 -4.80356 Z4 1.35826 -0.00060 0.00000 -0.01226 0.00189 1.36015 X5 -1.38923 0.00064 0.00000 -0.02786 -0.02701 -1.41624 Y5 -5.32707 0.00033 0.00000 0.01785 0.01839 -5.30868 Z5 0.73858 -0.00041 0.00000 -0.03967 -0.03003 0.70855 X6 0.93745 -0.00019 0.00000 -0.02388 -0.02039 0.91706 Y6 -6.43722 0.00013 0.00000 0.00468 0.00146 -6.43576 Z6 -1.41657 -0.00003 0.00000 -0.02500 -0.01050 -1.42707 X7 0.16359 0.00006 0.00000 0.03303 0.04237 0.20596 Y7 -2.36224 0.00013 0.00000 0.01976 0.01471 -2.34753 Z7 -3.54049 0.00011 0.00000 -0.01165 -0.00268 -3.54317 X8 -0.11150 -0.00023 0.00000 -0.02471 -0.01545 -0.12695 Y8 2.40248 -0.00015 0.00000 0.00017 -0.00258 2.39990 Z8 -1.59755 -0.00012 0.00000 -0.00676 -0.00343 -1.60098 X9 1.64272 -0.00030 0.00000 -0.03318 -0.02208 1.62063 Y9 2.58932 -0.00001 0.00000 0.01675 0.01174 2.60106 Z9 -2.67866 -0.00002 0.00000 -0.01686 -0.01102 -2.68968 X10 -1.70310 0.00019 0.00000 -0.02947 -0.01820 -1.72130 Y10 2.35404 -0.00022 0.00000 -0.02414 -0.02732 2.32673 Z10 -2.92261 0.00024 0.00000 0.00216 0.00307 -2.91954 X11 -0.32066 -0.00017 0.00000 -0.03729 -0.02886 -0.34952 Y11 4.07431 0.00006 0.00000 0.00053 -0.00079 4.07352 Z11 -0.39504 -0.00002 0.00000 -0.00947 -0.00829 -0.40333 X12 -1.78867 0.00029 0.00000 0.02124 0.02465 -1.76402 Y12 -0.19305 0.00011 0.00000 -0.00969 -0.00850 -0.20154 Z12 1.08969 0.00024 0.00000 0.01256 0.01614 1.10583 X13 1.49785 0.00004 0.00000 0.01905 0.02224 1.52010 Y13 0.08057 0.00020 0.00000 0.01633 0.01575 0.09632 Z13 1.37723 -0.00019 0.00000 -0.01960 -0.01120 1.36603 X14 4.92054 0.00004 0.00000 0.02335 0.03118 4.95172 Y14 -2.00390 -0.00018 0.00000 -0.01297 -0.01980 -2.02370 Z14 -2.48444 0.00011 0.00000 0.02610 0.04214 -2.44230 X15 -4.20155 -0.01769 0.00000 0.01932 0.02703 -4.17452 Y15 -2.69295 -0.00194 0.00000 0.02255 0.02122 -2.67174 Z15 -2.56245 -0.00695 0.00000 -0.07126 -0.06879 -2.63124 X16 -6.29873 0.01796 0.00000 -0.00949 -0.00097 -6.29970 Y16 -2.86427 0.00154 0.00000 -0.01650 -0.01716 -2.88143 Z16 -3.33187 0.00675 0.00000 0.09815 0.09754 -3.23433 Item Value Threshold Converged? Maximum Force 0.017956 0.000450 NO RMS Force 0.003922 0.000300 NO Maximum Displacement 0.097538 0.001800 NO RMS Displacement 0.025313 0.001200 NO Predicted change in Energy=-3.429312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015333 -0.000961 -0.002549 2 6 0 0.158387 -1.269135 -0.804666 3 6 0 0.219982 -2.589730 -0.079904 4 1 0 0.964414 -2.541933 0.719761 5 1 0 -0.749440 -2.809232 0.374948 6 1 0 0.485288 -3.405659 -0.755173 7 1 0 0.108989 -1.242260 -1.874964 8 6 0 -0.067179 1.269973 -0.847200 9 1 0 0.857602 1.376420 -1.423318 10 1 0 -0.910872 1.231251 -1.544954 11 1 0 -0.184956 2.155615 -0.213435 12 1 0 -0.933481 -0.106652 0.585180 13 1 0 0.804400 0.050969 0.722873 14 35 0 2.620337 -1.070896 -1.292412 15 6 0 -2.209060 -1.413823 -1.392391 16 7 0 -3.333657 -1.524788 -1.711536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510575 0.000000 3 C 2.600593 1.507663 0.000000 4 H 2.817476 2.143262 1.093585 0.000000 5 H 2.927080 2.141853 1.093092 1.768513 0.000000 6 H 3.522646 2.161955 1.091840 1.775110 1.776922 7 H 2.249937 1.071774 2.247273 3.025475 2.873048 8 C 1.526891 2.549462 3.945695 4.248550 4.312660 9 H 2.162817 2.805458 4.235761 4.467402 4.830737 10 H 2.167798 2.818380 4.245598 4.783570 4.476336 11 H 2.173491 3.492327 4.764463 4.925328 5.031355 12 H 1.095258 2.115470 2.817533 3.090422 2.716985 13 H 1.095854 2.119760 2.821221 2.597836 3.273563 14 Br 3.123342 2.517617 3.088485 2.992469 4.142137 15 C 2.956396 2.443596 3.000938 3.975520 2.683496 16 N 4.031620 3.616924 4.052737 5.041746 3.561094 6 7 8 9 10 6 H 0.000000 7 H 2.464919 0.000000 8 C 4.709057 2.720045 0.000000 9 H 4.842862 2.760777 1.094743 0.000000 10 H 4.906521 2.695789 1.095526 1.778586 0.000000 11 H 5.627652 3.793763 1.095396 1.777045 1.776048 12 H 3.833132 2.903215 2.167323 3.072710 2.515545 13 H 3.772894 2.984090 2.170426 2.523051 3.078678 14 Br 3.209078 2.583718 3.591743 3.018895 4.222924 15 C 3.410714 2.373956 3.476729 4.146182 2.950421 16 N 4.363100 3.458084 4.384934 5.105559 3.673335 11 12 13 14 15 11 H 0.000000 12 H 2.513150 0.000000 13 H 2.506997 1.750438 0.000000 14 Br 4.409561 4.133369 2.935571 0.000000 15 C 4.269405 2.691949 3.962436 4.842590 0.000000 16 N 5.069910 3.612044 5.053007 5.985961 1.174259 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.723324 0.987008 0.945542 2 6 0 -0.556933 -0.300529 0.173274 3 6 0 -0.527048 -1.606099 0.926692 4 1 0 0.205590 -1.552516 1.736814 5 1 0 -1.506673 -1.801069 1.370733 6 1 0 -0.264036 -2.440223 0.273106 7 1 0 -0.589363 -0.295812 -0.897999 8 6 0 -0.742380 2.240220 0.073480 9 1 0 0.192734 2.320259 -0.490096 10 1 0 -1.575689 2.199398 -0.636524 11 1 0 -0.856176 3.140906 0.686431 12 1 0 -1.651973 0.907873 1.520815 13 1 0 0.085810 1.041990 1.682547 14 35 0 1.915040 -0.150186 -0.279648 15 6 0 -2.916976 -0.421784 -0.448543 16 7 0 -4.038094 -0.522458 -0.782974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5799547 0.7264831 0.6389666 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.1455096009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.723324 0.987008 0.945542 2 C 2 1.9255 1.100 -0.556933 -0.300529 0.173274 3 C 3 1.9255 1.100 -0.527048 -1.606099 0.926692 4 H 4 1.4430 1.100 0.205590 -1.552516 1.736814 5 H 5 1.4430 1.100 -1.506673 -1.801069 1.370733 6 H 6 1.4430 1.100 -0.264036 -2.440223 0.273106 7 H 7 1.4430 1.100 -0.589363 -0.295812 -0.897999 8 C 8 1.9255 1.100 -0.742380 2.240220 0.073480 9 H 9 1.4430 1.100 0.192734 2.320259 -0.490096 10 H 10 1.4430 1.100 -1.575689 2.199398 -0.636524 11 H 11 1.4430 1.100 -0.856176 3.140906 0.686431 12 H 12 1.4430 1.100 -1.651973 0.907873 1.520815 13 H 13 1.4430 1.100 0.085810 1.041990 1.682547 14 Br 14 2.0945 1.100 1.915040 -0.150186 -0.279648 15 C 15 1.9255 1.100 -2.916976 -0.421784 -0.448543 16 N 16 1.8300 1.100 -4.038094 -0.522458 -0.782974 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001088 0.000471 -0.001063 Ang= 0.18 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= 6465072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1077 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 962 125. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48723717 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000115347 0.000051937 -0.000014172 2 6 -0.000031310 0.000046402 -0.000013827 3 6 -0.000180098 0.000076301 -0.000019872 4 1 -0.000047370 -0.000092601 -0.000002010 5 1 -0.000155897 0.000131371 -0.000120500 6 1 -0.000117649 -0.000129516 -0.000229123 7 1 0.000260278 0.000117293 -0.000052490 8 6 -0.000053383 -0.000007088 -0.000019118 9 1 -0.000068018 0.000071018 -0.000072062 10 1 -0.000103207 -0.000054326 0.000009080 11 1 -0.000098024 0.000044099 -0.000050446 12 1 0.000067054 -0.000014970 0.000069600 13 1 0.000119822 0.000100134 -0.000080360 14 35 0.000163021 -0.000087119 0.000164963 15 6 0.004886889 0.000126663 0.002003284 16 7 -0.004757456 -0.000379600 -0.001572947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886889 RMS 0.001056751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06421 0.00083 0.00216 0.00296 0.00371 Eigenvalues --- 0.00560 0.00680 0.01128 0.01479 0.01812 Eigenvalues --- 0.02265 0.02788 0.03040 0.03553 0.04679 Eigenvalues --- 0.04966 0.05246 0.05977 0.06612 0.07618 Eigenvalues --- 0.09139 0.10455 0.10742 0.11622 0.12186 Eigenvalues --- 0.13238 0.15302 0.17440 0.18371 0.23696 Eigenvalues --- 0.33479 0.50561 0.59325 0.74521 0.76195 Eigenvalues --- 0.77263 0.80494 0.82831 0.83856 0.88266 Eigenvalues --- 1.01050 2.36229 Eigenvectors required to have negative eigenvalues: X2 X14 X16 X15 Y5 1 0.74087 -0.30413 -0.22897 -0.22765 0.17222 X3 X1 X7 Z12 Y12 1 0.15756 0.15670 -0.14721 -0.13430 -0.12633 RFO step: Lambda0=3.750334043D-07 Lambda=-1.24345960D-04. Linear search not attempted -- option 19 set. B after Tr= 0.004739 0.000305 0.006747 Rot= 0.999998 0.000157 0.001575 0.001051 Ang= 0.22 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.02898 0.00012 0.00000 0.01642 0.02118 -0.00779 Y1 -0.00182 0.00005 0.00000 0.00145 0.00178 -0.00004 Z1 -0.00482 -0.00001 0.00000 -0.00334 0.00337 -0.00145 X2 0.29931 -0.00003 0.00000 0.01947 0.02397 0.32327 Y2 -2.39832 0.00005 0.00000 0.00068 -0.00016 -2.39848 Z2 -1.52060 -0.00001 0.00000 -0.00332 0.00519 -1.51541 X3 0.41571 -0.00018 0.00000 -0.00026 -0.00531 0.41040 Y3 -4.89388 0.00008 0.00000 -0.00661 -0.00722 -4.90111 Z3 -0.15100 -0.00002 0.00000 -0.01407 -0.00449 -0.15549 X4 1.82248 -0.00005 0.00000 -0.01015 -0.01986 1.80262 Y4 -4.80356 -0.00009 0.00000 -0.02474 -0.02780 -4.83136 Z4 1.36015 -0.00000 0.00000 -0.00301 0.01094 1.37109 X5 -1.41624 -0.00016 0.00000 -0.01099 -0.01953 -1.43577 Y5 -5.30868 0.00013 0.00000 0.00137 0.00491 -5.30377 Z5 0.70855 -0.00012 0.00000 -0.03267 -0.02878 0.67977 X6 0.91706 -0.00012 0.00000 -0.00169 -0.00593 0.91113 Y6 -6.43576 -0.00013 0.00000 -0.00207 -0.00414 -6.43990 Z6 -1.42707 -0.00023 0.00000 -0.02252 -0.01088 -1.43795 X7 0.20596 0.00026 0.00000 0.02218 0.03317 0.23913 Y7 -2.34753 0.00012 0.00000 0.00748 0.00619 -2.34134 Z7 -3.54317 -0.00005 0.00000 -0.00414 0.00407 -3.53910 X8 -0.12695 -0.00005 0.00000 -0.04592 -0.03107 -0.15802 Y8 2.39990 -0.00001 0.00000 -0.00882 -0.00867 2.39123 Z8 -1.60098 -0.00002 0.00000 -0.01419 -0.00872 -1.60970 X9 1.62063 -0.00007 0.00000 -0.06692 -0.04808 1.57255 Y9 2.60106 0.00007 0.00000 0.01513 0.01130 2.61235 Z9 -2.68968 -0.00007 0.00000 -0.04357 -0.03272 -2.72240 X10 -1.72130 -0.00010 0.00000 -0.06508 -0.04637 -1.76766 Y10 2.32673 -0.00005 0.00000 -0.04323 -0.04010 2.28663 Z10 -2.91954 0.00001 0.00000 0.01198 0.01241 -2.90713 X11 -0.34952 -0.00010 0.00000 -0.05499 -0.04036 -0.38988 Y11 4.07352 0.00004 0.00000 -0.00521 -0.00419 4.06933 Z11 -0.40333 -0.00005 0.00000 -0.02081 -0.01660 -0.41993 X12 -1.76402 0.00007 0.00000 0.03992 0.04064 -1.72338 Y12 -0.20154 -0.00001 0.00000 -0.01649 -0.01220 -0.21375 Z12 1.10583 0.00007 0.00000 0.02946 0.03083 1.13667 X13 1.52010 0.00012 0.00000 0.04039 0.04119 1.56128 Y13 0.09632 0.00010 0.00000 0.03003 0.02748 0.12380 Z13 1.36603 -0.00008 0.00000 -0.03402 -0.02241 1.34362 X14 4.95172 0.00016 0.00000 0.01524 0.02328 4.97500 Y14 -2.02370 -0.00009 0.00000 -0.01306 -0.02396 -2.04766 Z14 -2.44230 0.00016 0.00000 0.02204 0.04507 -2.39723 X15 -4.17452 0.00489 0.00000 0.00910 0.01645 -4.15807 Y15 -2.67174 0.00013 0.00000 0.00363 0.01187 -2.65987 Z15 -2.63124 0.00200 0.00000 0.03099 0.02545 -2.60578 X16 -6.29970 -0.00476 0.00000 0.00760 0.01662 -6.28308 Y16 -2.88143 -0.00038 0.00000 0.05242 0.06493 -2.81650 Z16 -3.23433 -0.00157 0.00000 -0.00055 -0.01273 -3.24706 Item Value Threshold Converged? Maximum Force 0.004887 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.064932 0.001800 NO RMS Displacement 0.025016 0.001200 NO Predicted change in Energy=-6.514901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004123 -0.000022 -0.000766 2 6 0 0.171069 -1.269222 -0.801922 3 6 0 0.217173 -2.593553 -0.082281 4 1 0 0.953907 -2.556645 0.725550 5 1 0 -0.759777 -2.806636 0.359718 6 1 0 0.482151 -3.407849 -0.760930 7 1 0 0.126544 -1.238984 -1.872811 8 6 0 -0.083620 1.265385 -0.851816 9 1 0 0.832158 1.382398 -1.440635 10 1 0 -0.935407 1.210030 -1.538388 11 1 0 -0.206315 2.153395 -0.222218 12 1 0 -0.911974 -0.113111 0.601497 13 1 0 0.826195 0.065511 0.711015 14 35 0 2.632658 -1.083573 -1.268559 15 6 0 -2.200358 -1.407540 -1.378921 16 7 0 -3.324860 -1.490428 -1.718272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511096 0.000000 3 C 2.604232 1.507933 0.000000 4 H 2.825186 2.145568 1.093951 0.000000 5 H 2.928830 2.139982 1.093251 1.770039 0.000000 6 H 3.525280 2.161522 1.092637 1.776717 1.777553 7 H 2.248700 1.072240 2.247013 3.028570 2.868324 8 C 1.527043 2.547859 3.946399 4.262916 4.301902 9 H 2.164179 2.806435 4.246353 4.497025 4.829444 10 H 2.166979 2.813070 4.232722 4.783593 4.446039 11 H 2.174195 3.491816 4.767855 4.942555 5.024627 12 H 1.095310 2.116403 2.809826 3.076973 2.708634 13 H 1.095607 2.121245 2.840924 2.625304 3.299688 14 Br 3.119936 2.512298 3.085752 2.994097 4.138701 15 C 2.950232 2.444529 2.988705 3.962149 2.656240 16 N 4.024727 3.620794 4.054547 5.041520 3.553885 6 7 8 9 10 6 H 0.000000 7 H 2.463069 0.000000 8 C 4.708234 2.712648 0.000000 9 H 4.850872 2.748874 1.095010 0.000000 10 H 4.892721 2.690214 1.095439 1.778638 0.000000 11 H 5.629532 3.787280 1.095450 1.776908 1.775899 12 H 3.828197 2.910036 2.167612 3.073897 2.516021 13 H 3.788036 2.977814 2.170231 2.522662 3.077821 14 Br 3.206965 2.582611 3.615169 3.058173 4.250237 15 C 3.402793 2.384703 3.450065 4.121130 2.911564 16 N 4.368791 3.464000 4.341761 5.060732 3.610307 11 12 13 14 15 11 H 0.000000 12 H 2.512670 0.000000 13 H 2.509235 1.750752 0.000000 14 Br 4.430865 4.123509 2.915891 0.000000 15 C 4.241984 2.693982 3.962037 4.845119 0.000000 16 N 5.024037 3.619440 5.055061 5.988305 1.177512 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.723285 0.978755 0.945857 2 6 0 -0.546887 -0.304255 0.167281 3 6 0 -0.515582 -1.616916 0.908769 4 1 0 0.212963 -1.570824 1.723525 5 1 0 -1.498214 -1.817499 1.343968 6 1 0 -0.248140 -2.443576 0.246226 7 1 0 -0.580180 -0.291228 -0.904363 8 6 0 -0.786950 2.230539 0.073593 9 1 0 0.135496 2.333004 -0.507475 10 1 0 -1.631896 2.168599 -0.620826 11 1 0 -0.911202 3.129337 0.687380 12 1 0 -1.637922 0.880389 1.540387 13 1 0 0.099989 1.051398 1.665092 14 35 0 1.920385 -0.139507 -0.276641 15 6 0 -2.912960 -0.439168 -0.432069 16 7 0 -4.034341 -0.521510 -0.781725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5964749 0.7257129 0.6380000 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.1337445808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.723285 0.978755 0.945857 2 C 2 1.9255 1.100 -0.546887 -0.304255 0.167281 3 C 3 1.9255 1.100 -0.515582 -1.616916 0.908769 4 H 4 1.4430 1.100 0.212963 -1.570824 1.723525 5 H 5 1.4430 1.100 -1.498214 -1.817499 1.343968 6 H 6 1.4430 1.100 -0.248140 -2.443576 0.246226 7 H 7 1.4430 1.100 -0.580180 -0.291228 -0.904363 8 C 8 1.9255 1.100 -0.786950 2.230539 0.073593 9 H 9 1.4430 1.100 0.135496 2.333004 -0.507475 10 H 10 1.4430 1.100 -1.631896 2.168599 -0.620826 11 H 11 1.4430 1.100 -0.911202 3.129337 0.687380 12 H 12 1.4430 1.100 -1.637922 0.880389 1.540387 13 H 13 1.4430 1.100 0.099989 1.051398 1.665092 14 Br 14 2.0945 1.100 1.920385 -0.139507 -0.276641 15 C 15 1.9255 1.100 -2.912960 -0.439168 -0.432069 16 N 16 1.8300 1.100 -4.034341 -0.521510 -0.781725 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.002148 -0.000181 -0.003103 Ang= -0.43 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= 6456267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 961 481. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1459 317. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48729482 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.000066124 -0.000027820 0.000006079 2 6 -0.000005775 -0.000016913 0.000141147 3 6 -0.000003487 -0.000189637 0.000093178 4 1 -0.000126846 -0.000061955 -0.000225933 5 1 0.000297706 0.000021355 -0.000066110 6 1 -0.000124065 0.000188417 0.000198719 7 1 -0.000099153 -0.000005144 -0.000025157 8 6 0.000063320 0.000044702 -0.000005021 9 1 -0.000029028 0.000001790 -0.000019496 10 1 -0.000070928 -0.000059465 -0.000022702 11 1 0.000007133 0.000003015 -0.000025726 12 1 0.000065702 0.000014159 0.000007969 13 1 0.000094149 0.000024597 0.000029255 14 35 -0.000081906 -0.000017405 0.000024331 15 6 -0.001885334 -0.000034022 -0.000648152 16 7 0.001964635 0.000114326 0.000537620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964635 RMS 0.000421124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06440 0.00085 0.00197 0.00270 0.00333 Eigenvalues --- 0.00502 0.00593 0.01099 0.01444 0.01790 Eigenvalues --- 0.02218 0.02679 0.03008 0.03523 0.04682 Eigenvalues --- 0.04966 0.05245 0.05977 0.06611 0.07617 Eigenvalues --- 0.09140 0.10455 0.10742 0.11621 0.12186 Eigenvalues --- 0.13237 0.15302 0.17442 0.18376 0.23705 Eigenvalues --- 0.33481 0.50559 0.59339 0.74490 0.76193 Eigenvalues --- 0.77266 0.80506 0.82830 0.83845 0.88267 Eigenvalues --- 1.01052 2.36408 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 Y5 1 0.74094 -0.30546 -0.22741 -0.22691 0.17056 X3 X1 X7 Z12 Z5 1 0.15756 0.15754 -0.14859 -0.13351 -0.12755 RFO step: Lambda0=1.822717413D-08 Lambda=-2.03053878D-05. Linear search not attempted -- option 19 set. B after Tr= -0.000462 -0.000527 -0.001630 Rot= 1.000000 -0.000180 0.000728 0.000186 Ang= -0.09 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00779 -0.00007 0.00000 0.00926 0.00879 0.00099 Y1 -0.00004 -0.00003 0.00000 0.00254 0.00200 0.00196 Z1 -0.00145 0.00001 0.00000 0.00985 0.00822 0.00677 X2 0.32327 -0.00001 0.00000 0.00178 0.00262 0.32589 Y2 -2.39848 -0.00002 0.00000 0.00128 0.00117 -2.39731 Z2 -1.51541 0.00014 0.00000 0.01002 0.00800 -1.50741 X3 0.41040 -0.00000 0.00000 -0.00047 -0.00253 0.40787 Y3 -4.90111 -0.00019 0.00000 -0.00035 -0.00098 -4.90208 Z3 -0.15549 0.00009 0.00000 0.00710 0.00430 -0.15119 X4 1.80262 -0.00013 0.00000 0.01315 0.00890 1.81152 Y4 -4.83136 -0.00006 0.00000 -0.01056 -0.01225 -4.84361 Z4 1.37109 -0.00023 0.00000 -0.00489 -0.00562 1.36547 X5 -1.43577 0.00030 0.00000 0.00450 0.00105 -1.43472 Y5 -5.30377 0.00002 0.00000 0.00713 0.00688 -5.29689 Z5 0.67977 -0.00007 0.00000 0.02252 0.01690 0.69666 X6 0.91113 -0.00012 0.00000 -0.01957 -0.02034 0.89080 Y6 -6.43990 0.00019 0.00000 -0.00091 -0.00125 -6.44115 Z6 -1.43795 0.00020 0.00000 0.00070 -0.00195 -1.43990 X7 0.23913 -0.00010 0.00000 -0.00776 -0.00396 0.23518 Y7 -2.34134 -0.00001 0.00000 0.00222 0.00288 -2.33846 Z7 -3.53910 -0.00003 0.00000 0.01088 0.00875 -3.53035 X8 -0.15802 0.00006 0.00000 -0.01375 -0.01099 -0.16900 Y8 2.39123 0.00004 0.00000 -0.00388 -0.00376 2.38747 Z8 -1.60970 -0.00001 0.00000 0.00212 0.00111 -1.60859 X9 1.57255 -0.00003 0.00000 -0.02706 -0.02256 1.54999 Y9 2.61235 0.00000 0.00000 -0.00544 -0.00555 2.60680 Z9 -2.72240 -0.00002 0.00000 -0.01895 -0.01739 -2.73979 X10 -1.76766 -0.00007 0.00000 -0.02845 -0.02387 -1.79153 Y10 2.28663 -0.00006 0.00000 -0.01570 -0.01452 2.27210 Z10 -2.90713 -0.00002 0.00000 0.02134 0.01792 -2.88921 X11 -0.38988 0.00001 0.00000 -0.00395 -0.00228 -0.39216 Y11 4.06933 0.00000 0.00000 0.00148 0.00125 4.07058 Z11 -0.41993 -0.00003 0.00000 -0.00372 -0.00446 -0.42439 X12 -1.72338 0.00007 0.00000 0.02132 0.01908 -1.70430 Y12 -0.21375 0.00001 0.00000 0.00096 0.00065 -0.21310 Z12 1.13667 0.00001 0.00000 0.02812 0.02394 1.16060 X13 1.56128 0.00009 0.00000 0.02291 0.02055 1.58183 Y13 0.12380 0.00002 0.00000 0.01116 0.00957 0.13336 Z13 1.34362 0.00003 0.00000 -0.00645 -0.00573 1.33789 X14 4.97500 -0.00008 0.00000 -0.00401 -0.00174 4.97326 Y14 -2.04766 -0.00002 0.00000 -0.00445 -0.00596 -2.05362 Z14 -2.39723 0.00002 0.00000 -0.00586 -0.00099 -2.39822 X15 -4.15807 -0.00189 0.00000 0.00424 0.00660 -4.15148 Y15 -2.65987 -0.00003 0.00000 0.01266 0.01462 -2.64525 Z15 -2.60578 -0.00065 0.00000 -0.00046 -0.00909 -2.61487 X16 -6.28308 0.00196 0.00000 0.01740 0.02068 -6.26240 Y16 -2.81650 0.00011 0.00000 0.00227 0.00526 -2.81124 Z16 -3.24706 0.00054 0.00000 -0.03213 -0.04389 -3.29095 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.043890 0.001800 NO RMS Displacement 0.012676 0.001200 NO Predicted change in Energy=-9.025817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000526 0.001039 0.003584 2 6 0 0.172455 -1.268601 -0.797688 3 6 0 0.215833 -2.594070 -0.080007 4 1 0 0.958617 -2.563129 0.722573 5 1 0 -0.759219 -2.802994 0.368659 6 1 0 0.471390 -3.408509 -0.761962 7 1 0 0.124450 -1.237461 -1.868182 8 6 0 -0.089433 1.263392 -0.851230 9 1 0 0.820219 1.379461 -1.449837 10 1 0 -0.948038 1.202346 -1.528907 11 1 0 -0.207524 2.154057 -0.224577 12 1 0 -0.901876 -0.112767 0.614165 13 1 0 0.837071 0.070573 0.707983 14 35 0 2.631735 -1.086729 -1.269083 15 6 0 -2.196867 -1.399806 -1.383732 16 7 0 -3.313918 -1.487646 -1.741497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511152 0.000000 3 C 2.605367 1.507918 0.000000 4 H 2.830166 2.145938 1.093993 0.000000 5 H 2.927985 2.140734 1.093470 1.770240 0.000000 6 H 3.526016 2.160982 1.092557 1.776486 1.777456 7 H 2.247832 1.072022 2.246399 3.027415 2.869708 8 C 1.527198 2.546064 3.945630 4.268200 4.297934 9 H 2.164341 2.803057 4.246253 4.503613 4.826435 10 H 2.165973 2.809940 4.226900 4.783648 4.436119 11 H 2.175046 3.491049 4.769156 4.950638 5.022813 12 H 1.095487 2.117420 2.808561 3.078549 2.705170 13 H 1.095819 2.121826 2.847313 2.636545 3.304643 14 Br 3.118683 2.510648 3.085865 2.990949 4.138398 15 C 2.952211 2.444248 2.991168 3.968239 2.665828 16 N 4.030761 3.618501 4.055104 5.048056 3.565023 6 7 8 9 10 6 H 0.000000 7 H 2.461206 0.000000 8 C 4.706289 2.708174 0.000000 9 H 4.849691 2.739962 1.095111 0.000000 10 H 4.884973 2.686633 1.095524 1.778863 0.000000 11 H 5.629551 3.783390 1.095410 1.776940 1.776342 12 H 3.826421 2.912101 2.168239 3.074485 2.514838 13 H 3.794531 2.975804 2.170800 2.523818 3.077531 14 Br 3.211686 2.582270 3.619728 3.065347 4.257011 15 C 3.397216 2.376881 3.437653 4.102622 2.889956 16 N 4.356347 3.449786 4.331061 5.039490 3.588683 11 12 13 14 15 11 H 0.000000 12 H 2.514777 0.000000 13 H 2.510329 1.751100 0.000000 14 Br 4.433405 4.120878 2.910147 0.000000 15 C 4.234509 2.706485 3.967627 4.840099 0.000000 16 N 5.021228 3.641069 5.065443 5.977851 1.176230 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.719394 0.980611 0.951616 2 6 0 -0.545045 -0.303794 0.174772 3 6 0 -0.511812 -1.616237 0.916531 4 1 0 0.224496 -1.573124 1.724499 5 1 0 -1.491163 -1.814024 1.360862 6 1 0 -0.253338 -2.443623 0.251472 7 1 0 -0.584214 -0.291812 -0.896468 8 6 0 -0.798291 2.227619 0.073504 9 1 0 0.116585 2.330066 -0.519603 10 1 0 -1.651532 2.157017 -0.609993 11 1 0 -0.918607 3.129798 0.683030 12 1 0 -1.627110 0.880620 1.556715 13 1 0 0.111598 1.060249 1.661497 14 35 0 1.918575 -0.138048 -0.279605 15 6 0 -2.909919 -0.438225 -0.428257 16 7 0 -4.024294 -0.529049 -0.793547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5881451 0.7267970 0.6395348 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.2411277165 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.719394 0.980611 0.951616 2 C 2 1.9255 1.100 -0.545045 -0.303794 0.174772 3 C 3 1.9255 1.100 -0.511812 -1.616237 0.916531 4 H 4 1.4430 1.100 0.224496 -1.573124 1.724499 5 H 5 1.4430 1.100 -1.491163 -1.814024 1.360862 6 H 6 1.4430 1.100 -0.253338 -2.443623 0.251472 7 H 7 1.4430 1.100 -0.584214 -0.291812 -0.896468 8 C 8 1.9255 1.100 -0.798291 2.227619 0.073504 9 H 9 1.4430 1.100 0.116585 2.330066 -0.519603 10 H 10 1.4430 1.100 -1.651532 2.157017 -0.609993 11 H 11 1.4430 1.100 -0.918607 3.129798 0.683030 12 H 12 1.4430 1.100 -1.627110 0.880620 1.556715 13 H 13 1.4430 1.100 0.111598 1.060249 1.661497 14 Br 14 2.0945 1.100 1.918575 -0.138048 -0.279605 15 C 15 1.9255 1.100 -2.909919 -0.438225 -0.428257 16 N 16 1.8300 1.100 -4.024294 -0.529049 -0.793547 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000531 -0.000229 -0.000771 Ang= 0.11 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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1468 1335. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-14 for 827 802. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48730279 A.U. after 10 cycles NFock= 10 Conv=0.92D-09 -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 -0.000039957 0.000009231 0.000015540 2 6 -0.000014558 -0.000005781 0.000153224 3 6 -0.000084076 -0.000172083 0.000145551 4 1 -0.000197538 -0.000010557 -0.000223423 5 1 0.000354495 0.000111127 -0.000132600 6 1 -0.000088843 0.000118101 0.000177121 7 1 0.000095425 -0.000003686 -0.000118211 8 6 0.000018877 -0.000016498 -0.000006685 9 1 -0.000039475 0.000008412 0.000020416 10 1 0.000026829 0.000020002 -0.000006008 11 1 0.000007100 0.000000418 0.000012047 12 1 0.000086048 -0.000007394 -0.000086527 13 1 -0.000071218 -0.000012336 -0.000059855 14 35 -0.000003796 -0.000033239 -0.000002800 15 6 0.000664961 0.000045688 0.000376142 16 7 -0.000714274 -0.000051407 -0.000263931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714274 RMS 0.000182668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06451 0.00070 0.00115 0.00263 0.00340 Eigenvalues --- 0.00488 0.00572 0.01095 0.01441 0.01791 Eigenvalues --- 0.02202 0.02702 0.03000 0.03519 0.04682 Eigenvalues --- 0.04965 0.05244 0.05978 0.06611 0.07617 Eigenvalues --- 0.09140 0.10455 0.10741 0.11622 0.12185 Eigenvalues --- 0.13238 0.15301 0.17442 0.18374 0.23705 Eigenvalues --- 0.33477 0.50563 0.59326 0.74491 0.76183 Eigenvalues --- 0.77265 0.80524 0.82830 0.83842 0.88266 Eigenvalues --- 1.01052 2.36618 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 Y5 1 0.74079 -0.30582 -0.22723 -0.22593 0.16826 X3 X1 X7 Z12 Z5 1 0.15781 0.15734 -0.14933 -0.13391 -0.13035 RFO step: Lambda0=9.205107232D-09 Lambda=-5.70683498D-06. Linear search not attempted -- option 19 set. B after Tr= 0.000309 -0.000800 -0.001811 Rot= 1.000000 -0.000066 0.000154 0.000054 Ang= -0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00099 -0.00004 0.00000 0.00234 0.00265 0.00364 Y1 0.00196 0.00001 0.00000 -0.00005 -0.00085 0.00111 Z1 0.00677 0.00002 0.00000 0.00121 -0.00060 0.00617 X2 0.32589 -0.00001 0.00000 0.00223 0.00275 0.32864 Y2 -2.39731 -0.00001 0.00000 -0.00021 -0.00084 -2.39815 Z2 -1.50741 0.00015 0.00000 0.00195 -0.00008 -1.50749 X3 0.40787 -0.00008 0.00000 -0.00038 -0.00055 0.40731 Y3 -4.90208 -0.00017 0.00000 0.00202 0.00120 -4.90088 Z3 -0.15119 0.00015 0.00000 0.00580 0.00347 -0.14772 X4 1.81152 -0.00020 0.00000 0.01106 0.01043 1.82195 Y4 -4.84361 -0.00001 0.00000 -0.00211 -0.00329 -4.84690 Z4 1.36547 -0.00022 0.00000 -0.00551 -0.00740 1.35806 X5 -1.43472 0.00035 0.00000 0.00462 0.00414 -1.43058 Y5 -5.29689 0.00011 0.00000 0.01547 0.01473 -5.28216 Z5 0.69666 -0.00013 0.00000 0.02098 0.01803 0.71470 X6 0.89080 -0.00009 0.00000 -0.02002 -0.01996 0.87083 Y6 -6.44115 0.00012 0.00000 -0.00421 -0.00492 -6.44607 Z6 -1.43990 0.00018 0.00000 0.00629 0.00389 -1.43601 X7 0.23518 0.00010 0.00000 0.00210 0.00324 0.23841 Y7 -2.33846 -0.00000 0.00000 -0.00210 -0.00246 -2.34092 Z7 -3.53035 -0.00012 0.00000 0.00159 -0.00046 -3.53081 X8 -0.16900 0.00002 0.00000 -0.00476 -0.00370 -0.17270 Y8 2.38747 -0.00002 0.00000 0.00107 0.00050 2.38797 Z8 -1.60859 -0.00001 0.00000 0.00387 0.00232 -1.60628 X9 1.54999 -0.00004 0.00000 -0.00726 -0.00583 1.54416 Y9 2.60680 0.00001 0.00000 0.00665 0.00605 2.61285 Z9 -2.73979 0.00002 0.00000 0.00129 0.00030 -2.73950 X10 -1.79153 0.00003 0.00000 -0.00657 -0.00513 -1.79667 Y10 2.27210 0.00002 0.00000 0.00013 -0.00010 2.27201 Z10 -2.88921 -0.00001 0.00000 0.00632 0.00426 -2.88496 X11 -0.39216 0.00001 0.00000 -0.00613 -0.00526 -0.39742 Y11 4.07058 0.00000 0.00000 -0.00118 -0.00188 4.06870 Z11 -0.42439 0.00001 0.00000 0.00694 0.00554 -0.41885 X12 -1.70430 0.00009 0.00000 0.00542 0.00534 -1.69896 Y12 -0.21310 -0.00001 0.00000 -0.00333 -0.00410 -0.21719 Z12 1.16060 -0.00009 0.00000 0.00447 0.00211 1.16271 X13 1.58183 -0.00007 0.00000 0.00457 0.00448 1.58632 Y13 0.13336 -0.00001 0.00000 0.00175 0.00060 0.13396 Z13 1.33789 -0.00006 0.00000 -0.00195 -0.00326 1.33464 X14 4.97326 -0.00000 0.00000 0.00030 0.00113 4.97439 Y14 -2.05362 -0.00003 0.00000 -0.00256 -0.00358 -2.05720 Z14 -2.39822 -0.00000 0.00000 -0.00547 -0.00603 -2.40425 X15 -4.15148 0.00066 0.00000 -0.00045 0.00037 -4.15110 Y15 -2.64525 0.00005 0.00000 -0.00379 -0.00380 -2.64905 Z15 -2.61487 0.00038 0.00000 0.00489 0.00145 -2.61342 X16 -6.26240 -0.00071 0.00000 0.00488 0.00591 -6.25649 Y16 -2.81124 -0.00005 0.00000 0.00242 0.00273 -2.80851 Z16 -3.29095 -0.00026 0.00000 -0.01944 -0.02355 -3.31450 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.023548 0.001800 NO RMS Displacement 0.006707 0.001200 NO Predicted change in Energy=-2.847818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001927 0.000590 0.003267 2 6 0 0.173909 -1.269046 -0.797730 3 6 0 0.215540 -2.593436 -0.078171 4 1 0 0.964136 -2.564870 0.718655 5 1 0 -0.757029 -2.795200 0.378202 6 1 0 0.460826 -3.411111 -0.759902 7 1 0 0.126164 -1.238762 -1.868425 8 6 0 -0.091390 1.263659 -0.850005 9 1 0 0.817136 1.382662 -1.449679 10 1 0 -0.950754 1.202294 -1.526653 11 1 0 -0.210307 2.153063 -0.221645 12 1 0 -0.899049 -0.114934 0.615279 13 1 0 0.839444 0.070890 0.706259 14 35 0 2.632332 -1.088622 -1.272272 15 6 0 -2.196669 -1.401818 -1.382962 16 7 0 -3.310792 -1.486199 -1.753958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511009 0.000000 3 C 2.604080 1.507815 0.000000 4 H 2.831821 2.145470 1.093684 0.000000 5 H 2.921136 2.139768 1.093104 1.769568 0.000000 6 H 3.526006 2.161526 1.092481 1.776395 1.777019 7 H 2.248257 1.072187 2.246806 3.025516 2.872257 8 C 1.527129 2.547098 3.945518 4.269949 4.292541 9 H 2.164657 2.805411 4.248801 4.506250 4.824280 10 H 2.166183 2.811355 4.226808 4.785367 4.432376 11 H 2.174574 3.491465 4.767723 4.952007 5.014383 12 H 1.095291 2.116555 2.804667 3.079664 2.694476 13 H 1.095707 2.121403 2.846616 2.638737 3.297093 14 Br 3.119681 2.510296 3.087268 2.987637 4.138145 15 C 2.953338 2.445356 2.990182 3.969909 2.667542 16 N 4.033917 3.620037 4.058233 5.054934 3.575094 6 7 8 9 10 6 H 0.000000 7 H 2.461691 0.000000 8 C 4.708135 2.710465 0.000000 9 H 4.856234 2.743110 1.095076 0.000000 10 H 4.885076 2.689854 1.095503 1.778734 0.000000 11 H 5.630291 3.785442 1.095453 1.776858 1.776308 12 H 3.821671 2.912531 2.167922 3.074432 2.515082 13 H 3.797014 2.975392 2.170508 2.523749 3.077463 14 Br 3.220546 2.580469 3.623561 3.071425 4.260459 15 C 3.389357 2.378616 3.438169 4.103754 2.890389 16 N 4.349544 3.447752 4.329364 5.036143 3.584611 11 12 13 14 15 11 H 0.000000 12 H 2.513686 0.000000 13 H 2.509667 1.750761 0.000000 14 Br 4.437672 4.120870 2.910928 0.000000 15 C 4.234556 2.707925 3.968841 4.840413 0.000000 16 N 5.020479 3.648309 5.069680 5.975852 1.177297 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.718990 0.981670 0.952318 2 6 0 -0.543843 -0.303590 0.177347 3 6 0 -0.511105 -1.613930 0.922628 4 1 0 0.231285 -1.571702 1.724637 5 1 0 -1.487716 -1.804606 1.375121 6 1 0 -0.262485 -2.445180 0.258756 7 1 0 -0.583113 -0.293878 -0.894077 8 6 0 -0.802514 2.228237 0.074127 9 1 0 0.110978 2.333547 -0.520544 10 1 0 -1.656691 2.155792 -0.607972 11 1 0 -0.924175 3.129881 0.684252 12 1 0 -1.625020 0.880059 1.559316 13 1 0 0.113156 1.063607 1.660409 14 35 0 1.918662 -0.138019 -0.281175 15 6 0 -2.910076 -0.442186 -0.423903 16 7 0 -4.021457 -0.531153 -0.801981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5822992 0.7265930 0.6396901 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.1421480550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.718990 0.981670 0.952318 2 C 2 1.9255 1.100 -0.543843 -0.303590 0.177347 3 C 3 1.9255 1.100 -0.511105 -1.613930 0.922628 4 H 4 1.4430 1.100 0.231285 -1.571702 1.724637 5 H 5 1.4430 1.100 -1.487716 -1.804606 1.375121 6 H 6 1.4430 1.100 -0.262485 -2.445180 0.258756 7 H 7 1.4430 1.100 -0.583113 -0.293878 -0.894077 8 C 8 1.9255 1.100 -0.802514 2.228237 0.074127 9 H 9 1.4430 1.100 0.110978 2.333547 -0.520544 10 H 10 1.4430 1.100 -1.656691 2.155792 -0.607972 11 H 11 1.4430 1.100 -0.924175 3.129881 0.684252 12 H 12 1.4430 1.100 -1.625020 0.880059 1.559316 13 H 13 1.4430 1.100 0.113156 1.063607 1.660409 14 Br 14 2.0945 1.100 1.918662 -0.138019 -0.281175 15 C 15 1.9255 1.100 -2.910076 -0.442186 -0.423903 16 N 16 1.8300 1.100 -4.021457 -0.531153 -0.801981 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000510 -0.000031 -0.000266 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6491523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 354. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1462 311. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 354. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-14 for 831 801. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48730379 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000012807 0.000017249 -0.000016072 2 6 -0.000005222 -0.000005242 0.000011955 3 6 -0.000029915 -0.000125109 0.000011459 4 1 -0.000044750 -0.000025972 -0.000089763 5 1 0.000158913 0.000022750 -0.000044536 6 1 -0.000027675 0.000116250 0.000109340 7 1 -0.000045059 -0.000003895 -0.000015061 8 6 0.000023904 0.000004203 -0.000016807 9 1 0.000007151 -0.000018256 0.000003942 10 1 0.000014292 -0.000005097 -0.000001203 11 1 0.000016824 -0.000004741 -0.000023533 12 1 -0.000019271 0.000011197 -0.000015272 13 1 -0.000005939 0.000006213 0.000001315 14 35 -0.000050371 -0.000014668 0.000041638 15 6 -0.001462010 -0.000078348 -0.000464288 16 7 0.001456321 0.000103466 0.000506884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462010 RMS 0.000317540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06451 0.00093 0.00134 0.00264 0.00368 Eigenvalues --- 0.00479 0.00571 0.01093 0.01440 0.01794 Eigenvalues --- 0.02197 0.02756 0.02995 0.03520 0.04690 Eigenvalues --- 0.04966 0.05244 0.05978 0.06611 0.07618 Eigenvalues --- 0.09140 0.10456 0.10742 0.11622 0.12185 Eigenvalues --- 0.13237 0.15301 0.17441 0.18371 0.23703 Eigenvalues --- 0.33481 0.50567 0.59310 0.74500 0.76180 Eigenvalues --- 0.77266 0.80534 0.82828 0.83847 0.88266 Eigenvalues --- 1.01053 2.36816 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 Y5 1 0.74091 -0.30605 -0.22728 -0.22467 0.16946 X3 X1 X7 Z12 Z5 1 0.15797 0.15768 -0.14957 -0.13278 -0.12765 RFO step: Lambda0=1.224248609D-08 Lambda=-5.30746800D-06. Linear search not attempted -- option 19 set. B after Tr= -0.001328 -0.000140 0.000681 Rot= 1.000000 0.000104 0.000079 -0.000263 Ang= 0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00364 0.00001 0.00000 -0.00107 -0.00240 0.00125 Y1 0.00111 0.00002 0.00000 0.00170 0.00156 0.00267 Z1 0.00617 -0.00002 0.00000 -0.00042 0.00026 0.00643 X2 0.32864 -0.00001 0.00000 -0.00138 -0.00121 0.32743 Y2 -2.39815 -0.00001 0.00000 0.00226 0.00198 -2.39617 Z2 -1.50749 0.00001 0.00000 -0.00156 -0.00033 -1.50782 X3 0.40731 -0.00003 0.00000 -0.00304 -0.00176 0.40555 Y3 -4.90088 -0.00013 0.00000 0.00078 0.00082 -4.90007 Z3 -0.14772 0.00001 0.00000 -0.00402 -0.00226 -0.14998 X4 1.82195 -0.00004 0.00000 0.00660 0.00762 1.82957 Y4 -4.84690 -0.00003 0.00000 -0.00615 -0.00504 -4.85194 Z4 1.35806 -0.00009 0.00000 -0.01286 -0.01088 1.34718 X5 -1.43058 0.00016 0.00000 0.00103 0.00236 -1.42822 Y5 -5.28216 0.00002 0.00000 0.00658 0.00584 -5.27633 Z5 0.71470 -0.00004 0.00000 0.00706 0.00862 0.72332 X6 0.87083 -0.00003 0.00000 -0.01634 -0.01405 0.85679 Y6 -6.44607 0.00012 0.00000 0.00044 0.00045 -6.44562 Z6 -1.43601 0.00011 0.00000 -0.00820 -0.00604 -1.44205 X7 0.23841 -0.00005 0.00000 -0.00145 -0.00099 0.23743 Y7 -2.34092 -0.00000 0.00000 0.00399 0.00324 -2.33768 Z7 -3.53081 -0.00002 0.00000 -0.00148 -0.00027 -3.53108 X8 -0.17270 0.00002 0.00000 0.00683 0.00450 -0.16820 Y8 2.38797 0.00000 0.00000 0.00243 0.00187 2.38984 Z8 -1.60628 -0.00002 0.00000 0.00007 0.00023 -1.60605 X9 1.54416 0.00001 0.00000 0.00952 0.00725 1.55141 Y9 2.61285 -0.00002 0.00000 -0.00084 -0.00074 2.61212 Z9 -2.73950 0.00000 0.00000 0.00384 0.00422 -2.73528 X10 -1.79667 0.00001 0.00000 0.00940 0.00733 -1.78933 Y10 2.27201 -0.00001 0.00000 0.00553 0.00385 2.27585 Z10 -2.88496 -0.00000 0.00000 -0.00328 -0.00336 -2.88831 X11 -0.39742 0.00002 0.00000 0.00740 0.00399 -0.39343 Y11 4.06870 -0.00000 0.00000 0.00262 0.00219 4.07088 Z11 -0.41885 -0.00002 0.00000 -0.00022 -0.00045 -0.41929 X12 -1.69896 -0.00002 0.00000 -0.00443 -0.00583 -1.70478 Y12 -0.21719 0.00001 0.00000 0.00411 0.00331 -0.21388 Z12 1.16271 -0.00002 0.00000 -0.00516 -0.00470 1.15800 X13 1.58632 -0.00001 0.00000 -0.00427 -0.00588 1.58044 Y13 0.13396 0.00001 0.00000 -0.00147 -0.00050 0.13347 Z13 1.33464 0.00000 0.00000 0.00354 0.00445 1.33908 X14 4.97439 -0.00005 0.00000 -0.00150 -0.00137 4.97302 Y14 -2.05720 -0.00001 0.00000 0.00133 0.00331 -2.05389 Z14 -2.40425 0.00004 0.00000 0.00312 0.00501 -2.39924 X15 -4.15110 -0.00146 0.00000 -0.00052 -0.00004 -4.15114 Y15 -2.64905 -0.00008 0.00000 0.00085 -0.00202 -2.65107 Z15 -2.61342 -0.00046 0.00000 -0.00273 -0.00215 -2.61557 X16 -6.25649 0.00146 0.00000 -0.00022 0.00046 -6.25603 Y16 -2.80851 0.00010 0.00000 -0.01600 -0.02012 -2.82863 Z16 -3.31450 0.00051 0.00000 0.00739 0.00767 -3.30683 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.020121 0.001800 NO RMS Displacement 0.005423 0.001200 NO Predicted change in Energy=-2.519565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000659 0.001415 0.003403 2 6 0 0.173268 -1.267998 -0.797904 3 6 0 0.214609 -2.593003 -0.079368 4 1 0 0.968166 -2.567538 0.712897 5 1 0 -0.755779 -2.792111 0.382762 6 1 0 0.453393 -3.410873 -0.763099 7 1 0 0.125642 -1.237047 -1.868569 8 6 0 -0.089008 1.264648 -0.849883 9 1 0 0.820972 1.382273 -1.447446 10 1 0 -0.946874 1.204330 -1.528429 11 1 0 -0.208196 2.154220 -0.221881 12 1 0 -0.902132 -0.113183 0.612790 13 1 0 0.836334 0.070627 0.708612 14 35 0 2.631607 -1.086871 -1.269621 15 6 0 -2.196691 -1.402885 -1.384102 16 7 0 -3.310548 -1.496846 -1.749900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511058 0.000000 3 C 2.604540 1.507860 0.000000 4 H 2.835308 2.145504 1.093700 0.000000 5 H 2.918886 2.140099 1.093097 1.769579 0.000000 6 H 3.526500 2.161387 1.092436 1.776167 1.777065 7 H 2.248041 1.072171 2.246726 3.023909 2.874652 8 C 1.527054 2.546721 3.945548 4.271481 4.292003 9 H 2.164404 2.804525 4.247603 4.504415 4.822995 10 H 2.165949 2.810835 4.227122 4.787266 4.434040 11 H 2.174613 3.491259 4.768144 4.955061 5.013146 12 H 1.095224 2.116635 2.806368 3.087377 2.692766 13 H 1.095657 2.121595 2.846469 2.641461 3.291850 14 Br 3.118789 2.509732 3.086587 2.981575 4.136738 15 C 2.953908 2.445103 2.988826 3.971164 2.669829 16 N 4.035214 3.618790 4.052033 5.051648 3.571107 6 7 8 9 10 6 H 0.000000 7 H 2.460692 0.000000 8 C 4.707677 2.709663 0.000000 9 H 4.855686 2.742565 1.094980 0.000000 10 H 4.883296 2.688179 1.095444 1.778624 0.000000 11 H 5.630353 3.784669 1.095413 1.776822 1.776233 12 H 3.821686 2.911449 2.167717 3.074093 2.514490 13 H 3.799135 2.976065 2.170450 2.523734 3.077250 14 Br 3.225239 2.580921 3.620437 3.067032 4.257007 15 C 3.382397 2.378117 3.441431 4.106995 2.894900 16 N 4.336419 3.448040 4.337534 5.044826 3.596159 11 12 13 14 15 11 H 0.000000 12 H 2.513829 0.000000 13 H 2.509625 1.750781 0.000000 14 Br 4.434738 4.120540 2.911394 0.000000 15 C 4.237672 2.706805 3.968619 4.839982 0.000000 16 N 5.028888 3.646546 5.069309 5.975613 1.176144 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.717601 0.984766 0.950462 2 6 0 -0.544757 -0.301334 0.176274 3 6 0 -0.514926 -1.611717 0.921694 4 1 0 0.232728 -1.573584 1.719027 5 1 0 -1.489683 -1.797144 1.380306 6 1 0 -0.274729 -2.444288 0.256451 7 1 0 -0.584143 -0.291817 -0.895131 8 6 0 -0.795022 2.230881 0.071201 9 1 0 0.119982 2.332372 -0.521631 10 1 0 -1.647999 2.160662 -0.612536 11 1 0 -0.914876 3.133482 0.680196 12 1 0 -1.625491 0.886509 1.555109 13 1 0 0.113026 1.064515 1.660506 14 35 0 1.917883 -0.140670 -0.280172 15 6 0 -2.910809 -0.437541 -0.425204 16 7 0 -4.022287 -0.533941 -0.797546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5826938 0.7270534 0.6397196 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.2311734334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.717601 0.984766 0.950462 2 C 2 1.9255 1.100 -0.544757 -0.301334 0.176274 3 C 3 1.9255 1.100 -0.514926 -1.611717 0.921694 4 H 4 1.4430 1.100 0.232728 -1.573584 1.719027 5 H 5 1.4430 1.100 -1.489683 -1.797144 1.380306 6 H 6 1.4430 1.100 -0.274729 -2.444288 0.256451 7 H 7 1.4430 1.100 -0.584143 -0.291817 -0.895131 8 C 8 1.9255 1.100 -0.795022 2.230881 0.071201 9 H 9 1.4430 1.100 0.119982 2.332372 -0.521631 10 H 10 1.4430 1.100 -1.647999 2.160662 -0.612536 11 H 11 1.4430 1.100 -0.914876 3.133482 0.680196 12 H 12 1.4430 1.100 -1.625491 0.886509 1.555109 13 H 13 1.4430 1.100 0.113026 1.064515 1.660506 14 Br 14 2.0945 1.100 1.917883 -0.140670 -0.280172 15 C 15 1.9255 1.100 -2.910809 -0.437541 -0.425204 16 N 16 1.8300 1.100 -4.022287 -0.533941 -0.797546 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000668 0.000011 0.000637 Ang= 0.11 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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1470 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-14 for 838 799. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48730616 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000014482 -0.000016403 -0.000017776 2 6 -0.000028755 0.000016453 -0.000015236 3 6 -0.000019935 -0.000086656 0.000059398 4 1 -0.000094516 -0.000008979 -0.000083632 5 1 0.000127844 0.000012071 -0.000053993 6 1 -0.000034434 0.000079262 0.000086392 7 1 0.000009936 0.000002581 -0.000012782 8 6 0.000006193 0.000006593 0.000001955 9 1 0.000038224 0.000004837 -0.000023478 10 1 -0.000025140 0.000005749 -0.000036281 11 1 0.000009364 0.000012159 -0.000005118 12 1 -0.000033801 -0.000002479 0.000011832 13 1 0.000022167 0.000000367 0.000020458 14 35 0.000008027 -0.000016422 -0.000006181 15 6 0.000917551 0.000049334 0.000374223 16 7 -0.000917206 -0.000058465 -0.000299781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917551 RMS 0.000203615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06459 0.00044 0.00160 0.00262 0.00388 Eigenvalues --- 0.00486 0.00557 0.01090 0.01441 0.01792 Eigenvalues --- 0.02173 0.02784 0.02989 0.03518 0.04691 Eigenvalues --- 0.04967 0.05244 0.05978 0.06611 0.07617 Eigenvalues --- 0.09140 0.10456 0.10742 0.11622 0.12185 Eigenvalues --- 0.13237 0.15301 0.17442 0.18367 0.23705 Eigenvalues --- 0.33481 0.50566 0.59308 0.74500 0.76180 Eigenvalues --- 0.77264 0.80535 0.82825 0.83847 0.88266 Eigenvalues --- 1.01053 2.37090 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 Y5 1 0.74064 -0.30623 -0.22768 -0.22445 0.16623 X3 X1 X7 Z12 Z5 1 0.15859 0.15757 -0.15010 -0.13319 -0.13239 RFO step: Lambda0=2.272846073D-08 Lambda=-2.13697431D-06. Linear search not attempted -- option 19 set. B after Tr= -0.000757 -0.000370 -0.000977 Rot= 1.000000 -0.000025 0.000029 -0.000111 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00125 0.00001 0.00000 0.00067 -0.00009 0.00116 Y1 0.00267 -0.00002 0.00000 0.00100 0.00063 0.00331 Z1 0.00643 -0.00002 0.00000 0.00191 0.00093 0.00736 X2 0.32743 -0.00003 0.00000 -0.00036 -0.00050 0.32693 Y2 -2.39617 0.00002 0.00000 0.00076 0.00054 -2.39563 Z2 -1.50782 -0.00002 0.00000 0.00203 0.00095 -1.50687 X3 0.40555 -0.00002 0.00000 -0.00039 -0.00005 0.40550 Y3 -4.90007 -0.00009 0.00000 0.00091 0.00063 -4.89943 Z3 -0.14998 0.00006 0.00000 0.00238 0.00118 -0.14881 X4 1.82957 -0.00009 0.00000 0.00779 0.00803 1.83760 Y4 -4.85194 -0.00001 0.00000 -0.00314 -0.00317 -4.85512 Z4 1.34718 -0.00008 0.00000 -0.00570 -0.00681 1.34037 X5 -1.42822 0.00013 0.00000 0.00359 0.00396 -1.42426 Y5 -5.27633 0.00001 0.00000 0.00685 0.00613 -5.27019 Z5 0.72332 -0.00005 0.00000 0.01253 0.01121 0.73452 X6 0.85679 -0.00003 0.00000 -0.01267 -0.01192 0.84487 Y6 -6.44562 0.00008 0.00000 -0.00088 -0.00099 -6.44661 Z6 -1.44205 0.00009 0.00000 0.00043 -0.00082 -1.44287 X7 0.23743 0.00001 0.00000 -0.00293 -0.00297 0.23446 Y7 -2.33768 0.00000 0.00000 0.00070 0.00056 -2.33712 Z7 -3.53108 -0.00001 0.00000 0.00208 0.00100 -3.53009 X8 -0.16820 0.00001 0.00000 0.00256 0.00136 -0.16684 Y8 2.38984 0.00001 0.00000 0.00136 0.00103 2.39087 Z8 -1.60605 0.00000 0.00000 0.00199 0.00112 -1.60492 X9 1.55141 0.00004 0.00000 0.00329 0.00211 1.55352 Y9 2.61212 0.00000 0.00000 0.00087 0.00098 2.61310 Z9 -2.73528 -0.00002 0.00000 0.00289 0.00213 -2.73315 X10 -1.78933 -0.00003 0.00000 0.00314 0.00205 -1.78729 Y10 2.27585 0.00001 0.00000 0.00266 0.00204 2.27789 Z10 -2.88831 -0.00004 0.00000 0.00097 0.00001 -2.88830 X11 -0.39343 0.00001 0.00000 0.00271 0.00107 -0.39236 Y11 4.07088 0.00001 0.00000 0.00129 0.00085 4.07174 Z11 -0.41929 -0.00001 0.00000 0.00216 0.00137 -0.41793 X12 -1.70478 -0.00003 0.00000 -0.00003 -0.00081 -1.70559 Y12 -0.21388 -0.00000 0.00000 0.00189 0.00108 -0.21280 Z12 1.15800 0.00001 0.00000 0.00113 0.00004 1.15805 X13 1.58044 0.00002 0.00000 0.00019 -0.00067 1.57977 Y13 0.13347 0.00000 0.00000 0.00011 0.00002 0.13349 Z13 1.33908 0.00002 0.00000 0.00268 0.00180 1.34088 X14 4.97302 0.00001 0.00000 -0.00234 -0.00250 4.97051 Y14 -2.05389 -0.00002 0.00000 0.00034 0.00119 -2.05269 Z14 -2.39924 -0.00001 0.00000 -0.00329 -0.00409 -2.40332 X15 -4.15114 0.00092 0.00000 -0.00156 -0.00158 -4.15272 Y15 -2.65107 0.00005 0.00000 -0.00518 -0.00633 -2.65740 Z15 -2.61557 0.00037 0.00000 0.00532 0.00397 -2.61160 X16 -6.25603 -0.00092 0.00000 0.00245 0.00251 -6.25352 Y16 -2.82863 -0.00006 0.00000 -0.00362 -0.00520 -2.83383 Z16 -3.30683 -0.00030 0.00000 -0.01250 -0.01398 -3.32081 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.013977 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-9.841796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000612 0.001750 0.003895 2 6 0 0.173005 -1.267711 -0.797402 3 6 0 0.214581 -2.592669 -0.078744 4 1 0 0.972418 -2.569218 0.709291 5 1 0 -0.753685 -2.788867 0.388694 6 1 0 0.447085 -3.411399 -0.763535 7 1 0 0.124069 -1.236753 -1.868041 8 6 0 -0.088288 1.265195 -0.849289 9 1 0 0.822088 1.382794 -1.446319 10 1 0 -0.945792 1.205410 -1.528424 11 1 0 -0.207627 2.154672 -0.221158 12 1 0 -0.902561 -0.112610 0.612812 13 1 0 0.835979 0.070637 0.709563 14 35 0 2.630283 -1.086239 -1.271784 15 6 0 -2.197525 -1.406236 -1.382001 16 7 0 -3.309221 -1.499598 -1.757296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511068 0.000000 3 C 2.604538 1.507883 0.000000 4 H 2.837581 2.145485 1.093557 0.000000 5 H 2.916260 2.139975 1.092946 1.769310 0.000000 6 H 3.526737 2.161404 1.092390 1.776080 1.776801 7 H 2.247948 1.072204 2.246838 3.022879 2.876171 8 C 1.527128 2.546876 3.945705 4.272821 4.290778 9 H 2.164538 2.804920 4.247779 4.504181 4.822145 10 H 2.166213 2.811125 4.227698 4.789020 4.434691 11 H 2.174646 3.491366 4.768205 4.957154 5.010855 12 H 1.095254 2.116555 2.806590 3.091889 2.689748 13 H 1.095696 2.121710 2.846184 2.643379 3.287362 14 Br 3.118693 2.509219 3.086793 2.978658 4.136105 15 C 2.955492 2.445477 2.987366 3.971721 2.670524 16 N 4.038668 3.619540 4.053335 5.055746 3.577464 6 7 8 9 10 6 H 0.000000 7 H 2.460358 0.000000 8 C 4.707920 2.709741 0.000000 9 H 4.857068 2.743557 1.095015 0.000000 10 H 4.882631 2.687768 1.095496 1.778653 0.000000 11 H 5.630627 3.784707 1.095426 1.776831 1.776212 12 H 3.820718 2.910721 2.167748 3.074194 2.514744 13 H 3.800767 2.976596 2.170543 2.523840 3.077499 14 Br 3.229712 2.580559 3.619167 3.065314 4.255094 15 C 3.375965 2.377973 3.445171 4.111068 2.899822 16 N 4.330401 3.445117 4.340849 5.047039 3.599340 11 12 13 14 15 11 H 0.000000 12 H 2.513763 0.000000 13 H 2.509692 1.750846 0.000000 14 Br 4.434079 4.120758 2.912666 0.000000 15 C 4.241145 2.707337 3.969627 4.839656 0.000000 16 N 5.033219 3.651460 5.072841 5.973633 1.177044 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.716272 0.986830 0.951114 2 6 0 -0.544791 -0.300303 0.178322 3 6 0 -0.515795 -1.609853 0.925282 4 1 0 0.236242 -1.573619 1.718374 5 1 0 -1.488582 -1.790939 1.389419 6 1 0 -0.282628 -2.444200 0.259840 7 1 0 -0.585548 -0.291901 -0.893074 8 6 0 -0.791919 2.232266 0.070610 9 1 0 0.123524 2.332316 -0.521853 10 1 0 -1.644630 2.162550 -0.613593 11 1 0 -0.911118 3.135538 0.678763 12 1 0 -1.624583 0.890233 1.555449 13 1 0 0.114155 1.066327 1.661482 14 35 0 1.916916 -0.141942 -0.281136 15 6 0 -2.911600 -0.438744 -0.421186 16 7 0 -4.020948 -0.534215 -0.802844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5781863 0.7272890 0.6400215 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.2192283155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.716272 0.986830 0.951114 2 C 2 1.9255 1.100 -0.544791 -0.300303 0.178322 3 C 3 1.9255 1.100 -0.515795 -1.609853 0.925282 4 H 4 1.4430 1.100 0.236242 -1.573619 1.718374 5 H 5 1.4430 1.100 -1.488582 -1.790939 1.389419 6 H 6 1.4430 1.100 -0.282628 -2.444200 0.259840 7 H 7 1.4430 1.100 -0.585548 -0.291901 -0.893074 8 C 8 1.9255 1.100 -0.791919 2.232266 0.070610 9 H 9 1.4430 1.100 0.123524 2.332316 -0.521853 10 H 10 1.4430 1.100 -1.644630 2.162550 -0.613593 11 H 11 1.4430 1.100 -0.911118 3.135538 0.678763 12 H 12 1.4430 1.100 -1.624583 0.890233 1.555449 13 H 13 1.4430 1.100 0.114155 1.066327 1.661482 14 Br 14 2.0945 1.100 1.916916 -0.141942 -0.281136 15 C 15 1.9255 1.100 -2.911600 -0.438744 -0.421186 16 N 16 1.8300 1.100 -4.020948 -0.534215 -0.802844 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000487 -0.000049 0.000252 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= 6465072. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 796 319. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-14 for 835 796. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48730649 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000008304 -0.000005729 -0.000009330 2 6 0.000016533 0.000008329 0.000009997 3 6 0.000000032 -0.000057096 0.000011327 4 1 -0.000026917 -0.000002763 -0.000026568 5 1 0.000049213 -0.000002835 -0.000023176 6 1 -0.000002646 0.000056737 0.000058790 7 1 -0.000023893 -0.000007663 -0.000011482 8 6 0.000012575 0.000002366 -0.000010188 9 1 0.000011318 -0.000005614 -0.000008619 10 1 -0.000010383 -0.000004883 -0.000012015 11 1 0.000006940 0.000003102 -0.000008589 12 1 -0.000011029 -0.000000095 -0.000006656 13 1 0.000009667 -0.000000299 0.000004048 14 35 -0.000026677 -0.000019144 0.000005705 15 6 -0.000929240 -0.000050305 -0.000322840 16 7 0.000916203 0.000085891 0.000349597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929240 RMS 0.000201940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06457 0.00055 0.00149 0.00259 0.00373 Eigenvalues --- 0.00489 0.00550 0.01091 0.01437 0.01788 Eigenvalues --- 0.02156 0.02799 0.02985 0.03518 0.04696 Eigenvalues --- 0.04967 0.05244 0.05978 0.06611 0.07617 Eigenvalues --- 0.09140 0.10457 0.10741 0.11623 0.12184 Eigenvalues --- 0.13237 0.15301 0.17441 0.18363 0.23708 Eigenvalues --- 0.33472 0.50565 0.59305 0.74501 0.76178 Eigenvalues --- 0.77264 0.80539 0.82822 0.83850 0.88266 Eigenvalues --- 1.01052 2.37317 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 Y5 1 0.74032 -0.30688 -0.22834 -0.22322 0.16921 X3 X1 X7 Z12 Z5 1 0.15817 0.15778 -0.15099 -0.13306 -0.12761 RFO step: Lambda0=1.581050960D-08 Lambda=-1.83103648D-06. Linear search not attempted -- option 19 set. B after Tr= -0.000059 0.000230 0.000765 Rot= 1.000000 0.000050 -0.000062 -0.000046 Ang= 0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00116 0.00001 0.00000 -0.00140 -0.00145 -0.00030 Y1 0.00331 -0.00001 0.00000 -0.00023 -0.00000 0.00330 Z1 0.00736 -0.00001 0.00000 -0.00159 -0.00083 0.00653 X2 0.32693 0.00002 0.00000 -0.00054 -0.00057 0.32637 Y2 -2.39563 0.00001 0.00000 0.00014 0.00024 -2.39538 Z2 -1.50687 0.00001 0.00000 -0.00199 -0.00103 -1.50790 X3 0.40550 0.00000 0.00000 -0.00054 -0.00016 0.40534 Y3 -4.89943 -0.00006 0.00000 -0.00031 -0.00005 -4.89949 Z3 -0.14881 0.00001 0.00000 -0.00270 -0.00150 -0.15030 X4 1.83760 -0.00003 0.00000 -0.00305 -0.00249 1.83511 Y4 -4.85512 -0.00000 0.00000 0.00050 0.00103 -4.85409 Z4 1.34037 -0.00003 0.00000 -0.00049 0.00053 1.34090 X5 -1.42426 0.00005 0.00000 -0.00140 -0.00088 -1.42514 Y5 -5.27019 -0.00000 0.00000 -0.00265 -0.00248 -5.27268 Z5 0.73452 -0.00002 0.00000 -0.00587 -0.00440 0.73012 X6 0.84487 -0.00000 0.00000 0.00332 0.00367 0.84854 Y6 -6.44661 0.00006 0.00000 0.00082 0.00098 -6.44563 Z6 -1.44287 0.00006 0.00000 -0.00234 -0.00103 -1.44391 X7 0.23446 -0.00002 0.00000 0.00098 0.00070 0.23516 Y7 -2.33712 -0.00001 0.00000 0.00058 0.00048 -2.33665 Z7 -3.53009 -0.00001 0.00000 -0.00205 -0.00108 -3.53117 X8 -0.16684 0.00001 0.00000 0.00225 0.00177 -0.16507 Y8 2.39087 0.00000 0.00000 0.00030 0.00035 2.39122 Z8 -1.60492 -0.00001 0.00000 -0.00116 -0.00061 -1.60553 X9 1.55352 0.00001 0.00000 0.00397 0.00333 1.55685 Y9 2.61310 -0.00001 0.00000 -0.00056 -0.00046 2.61264 Z9 -2.73315 -0.00001 0.00000 0.00135 0.00166 -2.73149 X10 -1.78729 -0.00001 0.00000 0.00395 0.00332 -1.78396 Y10 2.27789 -0.00000 0.00000 0.00153 0.00131 2.27920 Z10 -2.88830 -0.00001 0.00000 -0.00344 -0.00268 -2.89098 X11 -0.39236 0.00001 0.00000 0.00159 0.00111 -0.39125 Y11 4.07174 0.00000 0.00000 0.00015 0.00030 4.07204 Z11 -0.41793 -0.00001 0.00000 -0.00108 -0.00067 -0.41860 X12 -1.70559 -0.00001 0.00000 -0.00323 -0.00312 -1.70872 Y12 -0.21280 -0.00000 0.00000 0.00038 0.00056 -0.21224 Z12 1.15805 -0.00001 0.00000 -0.00424 -0.00324 1.15481 X13 1.57977 0.00001 0.00000 -0.00323 -0.00314 1.57664 Y13 0.13349 -0.00000 0.00000 -0.00157 -0.00106 0.13243 Z13 1.34088 0.00000 0.00000 0.00071 0.00126 1.34214 X14 4.97051 -0.00003 0.00000 0.00057 0.00040 4.97092 Y14 -2.05269 -0.00002 0.00000 0.00087 0.00132 -2.05137 Z14 -2.40332 0.00001 0.00000 0.00272 0.00307 -2.40025 X15 -4.15272 -0.00093 0.00000 0.00031 0.00017 -4.15255 Y15 -2.65740 -0.00005 0.00000 0.00143 0.00101 -2.65639 Z15 -2.61160 -0.00032 0.00000 -0.00300 -0.00145 -2.61306 X16 -6.25352 0.00092 0.00000 -0.00245 -0.00266 -6.25618 Y16 -2.83383 0.00009 0.00000 -0.00286 -0.00354 -2.83737 Z16 -3.32081 0.00035 0.00000 0.01018 0.01200 -3.30881 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.012001 0.001800 NO RMS Displacement 0.002535 0.001200 NO Predicted change in Energy=-9.412078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000158 0.001749 0.003457 2 6 0 0.172706 -1.267581 -0.797947 3 6 0 0.214496 -2.592697 -0.079538 4 1 0 0.971099 -2.568672 0.709573 5 1 0 -0.754153 -2.790181 0.386365 6 1 0 0.449029 -3.410880 -0.764082 7 1 0 0.124440 -1.236499 -1.868615 8 6 0 -0.087353 1.265380 -0.849612 9 1 0 0.823850 1.382549 -1.445440 10 1 0 -0.944033 1.206103 -1.529842 11 1 0 -0.207042 2.154830 -0.221514 12 1 0 -0.904214 -0.112311 0.611098 13 1 0 0.834319 0.070078 0.710231 14 35 0 2.630496 -1.085539 -1.270157 15 6 0 -2.197435 -1.405701 -1.382770 16 7 0 -3.310628 -1.501471 -1.750946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511068 0.000000 3 C 2.604633 1.507909 0.000000 4 H 2.837077 2.145434 1.093491 0.000000 5 H 2.917190 2.140086 1.092861 1.769187 0.000000 6 H 3.526601 2.161303 1.092259 1.775819 1.776638 7 H 2.247985 1.072206 2.246815 3.023007 2.875897 8 C 1.527119 2.546801 3.945743 4.272159 4.291834 9 H 2.164463 2.804715 4.247303 4.503100 4.822580 10 H 2.166189 2.811030 4.228056 4.788699 4.436010 11 H 2.174666 3.491329 4.768319 4.956452 5.012183 12 H 1.095243 2.116557 2.807278 3.091958 2.691469 13 H 1.095696 2.121712 2.845749 2.642293 3.287736 14 Br 3.118434 2.509354 3.086448 2.978694 4.135906 15 C 2.954753 2.445131 2.987438 3.971148 2.670147 16 N 4.036931 3.618913 4.051035 5.052352 3.572735 6 7 8 9 10 6 H 0.000000 7 H 2.460341 0.000000 8 C 4.707699 2.709728 0.000000 9 H 4.856099 2.743659 1.095002 0.000000 10 H 4.882984 2.687509 1.095504 1.778670 0.000000 11 H 5.630447 3.784698 1.095423 1.776837 1.776221 12 H 3.821380 2.910482 2.167711 3.074112 2.514642 13 H 3.799883 2.976830 2.170561 2.523808 3.077502 14 Br 3.228331 2.580941 3.618064 3.063683 4.253977 15 C 3.377468 2.378189 3.445487 4.111743 2.900718 16 N 4.330677 3.447282 4.342508 5.050230 3.602862 11 12 13 14 15 11 H 0.000000 12 H 2.513806 0.000000 13 H 2.509736 1.750884 0.000000 14 Br 4.432975 4.120737 2.912669 0.000000 15 C 4.241174 2.705695 3.968641 4.839846 0.000000 16 N 5.033880 3.646895 5.070281 5.975042 1.176403 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.716704 0.986509 0.950021 2 6 0 -0.545231 -0.300231 0.176570 3 6 0 -0.516773 -1.610296 0.922699 4 1 0 0.233905 -1.574175 1.716992 5 1 0 -1.490106 -1.792444 1.385074 6 1 0 -0.281858 -2.443912 0.257170 7 1 0 -0.585126 -0.291205 -0.894856 8 6 0 -0.789900 2.232557 0.070192 9 1 0 0.126509 2.332030 -0.520850 10 1 0 -1.641691 2.164038 -0.615290 11 1 0 -0.909124 3.135585 0.678697 12 1 0 -1.626039 0.890349 1.552865 13 1 0 0.112735 1.064758 1.661679 14 35 0 1.917131 -0.142222 -0.280225 15 6 0 -2.911608 -0.436874 -0.423641 16 7 0 -4.022501 -0.533893 -0.798379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5809680 0.7272923 0.6398307 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.2530142514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.716704 0.986509 0.950021 2 C 2 1.9255 1.100 -0.545231 -0.300231 0.176570 3 C 3 1.9255 1.100 -0.516773 -1.610296 0.922699 4 H 4 1.4430 1.100 0.233905 -1.574175 1.716992 5 H 5 1.4430 1.100 -1.490106 -1.792444 1.385074 6 H 6 1.4430 1.100 -0.281858 -2.443912 0.257170 7 H 7 1.4430 1.100 -0.585126 -0.291205 -0.894856 8 C 8 1.9255 1.100 -0.789900 2.232557 0.070192 9 H 9 1.4430 1.100 0.126509 2.332030 -0.520850 10 H 10 1.4430 1.100 -1.641691 2.164038 -0.615290 11 H 11 1.4430 1.100 -0.909124 3.135585 0.678697 12 H 12 1.4430 1.100 -1.626039 0.890349 1.552865 13 H 13 1.4430 1.100 0.112735 1.064758 1.661679 14 Br 14 2.0945 1.100 1.917131 -0.142222 -0.280225 15 C 15 1.9255 1.100 -2.911608 -0.436874 -0.423641 16 N 16 1.8300 1.100 -4.022501 -0.533893 -0.798379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 0.000040 0.000151 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= 6456267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1458 310. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-14 for 836 797. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48730716 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 0.000007909 -0.000000975 -0.000007691 2 6 -0.000009262 0.000003399 -0.000011313 3 6 -0.000001322 0.000006981 0.000004535 4 1 -0.000003045 0.000005743 0.000010648 5 1 -0.000011949 -0.000004568 0.000001745 6 1 0.000003319 -0.000006786 -0.000001089 7 1 0.000003423 -0.000001165 0.000001970 8 6 0.000004520 0.000001205 -0.000007812 9 1 0.000009545 -0.000000891 -0.000012478 10 1 -0.000008716 -0.000001588 -0.000011626 11 1 0.000003670 0.000003909 -0.000006497 12 1 -0.000006901 0.000001848 0.000005825 13 1 0.000010421 0.000002526 0.000002525 14 35 0.000003635 -0.000021699 -0.000011628 15 6 0.000383676 0.000027631 0.000155664 16 7 -0.000388924 -0.000015572 -0.000112777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388924 RMS 0.000083999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06470 0.00077 0.00195 0.00256 0.00373 Eigenvalues --- 0.00491 0.00541 0.01086 0.01434 0.01785 Eigenvalues --- 0.02126 0.02851 0.02981 0.03516 0.04700 Eigenvalues --- 0.04968 0.05244 0.05978 0.06611 0.07616 Eigenvalues --- 0.09139 0.10457 0.10741 0.11623 0.12183 Eigenvalues --- 0.13237 0.15301 0.17441 0.18360 0.23713 Eigenvalues --- 0.33461 0.50560 0.59312 0.74498 0.76180 Eigenvalues --- 0.77264 0.80531 0.82824 0.83849 0.88266 Eigenvalues --- 1.01052 2.37669 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 Y5 1 0.74033 -0.30756 -0.22882 -0.22087 0.16822 X3 X1 X7 Z12 Z5 1 0.15868 0.15849 -0.15200 -0.13162 -0.12834 RFO step: Lambda0=3.534129871D-09 Lambda=-6.06587538D-07. Linear search not attempted -- option 19 set. B after Tr= 0.000543 0.000352 0.000426 Rot= 1.000000 -0.000028 -0.000033 0.000121 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00030 0.00001 0.00000 -0.00018 0.00036 0.00007 Y1 0.00330 -0.00000 0.00000 -0.00095 -0.00060 0.00270 Z1 0.00653 -0.00001 0.00000 -0.00064 -0.00022 0.00632 X2 0.32637 -0.00001 0.00000 0.00054 0.00041 0.32677 Y2 -2.39538 0.00000 0.00000 -0.00117 -0.00082 -2.39620 Z2 -1.50790 -0.00001 0.00000 -0.00019 0.00009 -1.50781 X3 0.40534 -0.00000 0.00000 0.00175 0.00110 0.40644 Y3 -4.89949 0.00001 0.00000 -0.00112 -0.00086 -4.90035 Z3 -0.15030 0.00000 0.00000 -0.00018 -0.00005 -0.15036 X4 1.83511 -0.00000 0.00000 -0.00491 -0.00545 1.82967 Y4 -4.85409 0.00001 0.00000 0.00253 0.00236 -4.85173 Z4 1.34090 0.00001 0.00000 0.00601 0.00605 1.34695 X5 -1.42514 -0.00001 0.00000 -0.00100 -0.00168 -1.42682 Y5 -5.27268 -0.00000 0.00000 -0.00634 -0.00569 -5.27836 Z5 0.73012 0.00000 0.00000 -0.00833 -0.00810 0.72202 X6 0.84854 0.00000 0.00000 0.01162 0.01052 0.85906 Y6 -6.44563 -0.00001 0.00000 0.00043 0.00065 -6.44498 Z6 -1.44391 -0.00000 0.00000 0.00148 0.00149 -1.44242 X7 0.23516 0.00000 0.00000 0.00107 0.00082 0.23598 Y7 -2.33665 -0.00000 0.00000 -0.00147 -0.00098 -2.33763 Z7 -3.53117 0.00000 0.00000 -0.00025 0.00003 -3.53114 X8 -0.16507 0.00000 0.00000 -0.00262 -0.00161 -0.16668 Y8 2.39122 0.00000 0.00000 -0.00167 -0.00119 2.39003 Z8 -1.60553 -0.00001 0.00000 -0.00149 -0.00093 -1.60646 X9 1.55685 0.00001 0.00000 -0.00348 -0.00249 1.55437 Y9 2.61264 -0.00000 0.00000 -0.00121 -0.00108 2.61156 Z9 -2.73149 -0.00001 0.00000 -0.00278 -0.00231 -2.73379 X10 -1.78396 -0.00001 0.00000 -0.00342 -0.00252 -1.78648 Y10 2.27920 -0.00000 0.00000 -0.00312 -0.00218 2.27703 Z10 -2.89098 -0.00001 0.00000 -0.00036 0.00031 -2.89067 X11 -0.39125 0.00000 0.00000 -0.00269 -0.00120 -0.39245 Y11 4.07204 0.00000 0.00000 -0.00129 -0.00082 4.07122 Z11 -0.41860 -0.00001 0.00000 -0.00206 -0.00139 -0.41999 X12 -1.70872 -0.00001 0.00000 0.00073 0.00130 -1.70742 Y12 -0.21224 0.00000 0.00000 -0.00163 -0.00093 -0.21317 Z12 1.15481 0.00001 0.00000 0.00062 0.00115 1.15595 X13 1.57664 0.00001 0.00000 0.00062 0.00128 1.57792 Y13 0.13243 0.00000 0.00000 0.00052 0.00041 0.13284 Z13 1.34214 0.00000 0.00000 -0.00175 -0.00142 1.34072 X14 4.97092 0.00000 0.00000 0.00094 0.00084 4.97175 Y14 -2.05137 -0.00002 0.00000 0.00008 -0.00064 -2.05201 Z14 -2.40025 -0.00001 0.00000 0.00091 0.00090 -2.39935 X15 -4.15255 0.00038 0.00000 0.00026 -0.00001 -4.15256 Y15 -2.65639 0.00003 0.00000 0.00073 0.00223 -2.65416 Z15 -2.61306 0.00016 0.00000 0.00103 0.00158 -2.61147 X16 -6.25618 -0.00039 0.00000 -0.00133 -0.00168 -6.25786 Y16 -2.83737 -0.00002 0.00000 0.00809 0.01014 -2.82723 Z16 -3.30881 -0.00011 0.00000 0.00214 0.00281 -3.30599 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.010516 0.001800 NO RMS Displacement 0.003076 0.001200 NO Predicted change in Energy=-3.549717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000035 0.001431 0.003342 2 6 0 0.172920 -1.268013 -0.797901 3 6 0 0.215079 -2.593154 -0.079565 4 1 0 0.968217 -2.567422 0.712774 5 1 0 -0.755041 -2.793190 0.382079 6 1 0 0.454594 -3.410534 -0.763293 7 1 0 0.124875 -1.237020 -1.868597 8 6 0 -0.088204 1.264749 -0.850102 9 1 0 0.822535 1.381977 -1.446662 10 1 0 -0.945365 1.204950 -1.529677 11 1 0 -0.207675 2.154397 -0.222249 12 1 0 -0.903527 -0.112803 0.611704 13 1 0 0.834997 0.070297 0.709480 14 35 0 2.630939 -1.085878 -1.269683 15 6 0 -2.197439 -1.404521 -1.381933 16 7 0 -3.311519 -1.496107 -1.749456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511081 0.000000 3 C 2.604801 1.507906 0.000000 4 H 2.835433 2.145484 1.093472 0.000000 5 H 2.919501 2.140007 1.092823 1.769167 0.000000 6 H 3.526452 2.161235 1.092228 1.775788 1.776572 7 H 2.248000 1.072222 2.246747 3.024017 2.874276 8 C 1.527130 2.546722 3.945772 4.271316 4.292995 9 H 2.164469 2.804521 4.247308 4.503570 4.823387 10 H 2.166192 2.810979 4.227889 4.787607 4.435781 11 H 2.174695 3.491292 4.768472 4.955055 5.014324 12 H 1.095253 2.116656 2.807360 3.088494 2.694299 13 H 1.095689 2.121701 2.846201 2.641083 3.291652 14 Br 3.118411 2.509503 3.086202 2.981569 4.136193 15 C 2.953740 2.445063 2.988186 3.970078 2.668455 16 N 4.035010 3.619226 4.053263 5.052369 3.572316 6 7 8 9 10 6 H 0.000000 7 H 2.460605 0.000000 8 C 4.707487 2.709536 0.000000 9 H 4.854950 2.742974 1.095021 0.000000 10 H 4.883638 2.687657 1.095501 1.778679 0.000000 11 H 5.630257 3.784543 1.095421 1.776837 1.776234 12 H 3.822321 2.910905 2.167782 3.074171 2.514704 13 H 3.798678 2.976547 2.170555 2.523808 3.077491 14 Br 3.224428 2.581065 3.618733 3.064630 4.255048 15 C 3.382320 2.378664 3.443358 4.109623 2.898078 16 N 4.338335 3.448206 4.338308 5.046330 3.597595 11 12 13 14 15 11 H 0.000000 12 H 2.513939 0.000000 13 H 2.509733 1.750872 0.000000 14 Br 4.433309 4.120551 2.911911 0.000000 15 C 4.239095 2.705056 3.967967 4.840183 0.000000 16 N 5.029154 3.645138 5.068883 5.975891 1.176705 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.717595 0.984358 0.950540 2 6 0 -0.544869 -0.301569 0.175992 3 6 0 -0.514835 -1.612368 0.920762 4 1 0 0.232303 -1.574537 1.718281 5 1 0 -1.489462 -1.798514 1.378707 6 1 0 -0.274137 -2.444314 0.255259 7 1 0 -0.584519 -0.291617 -0.895451 8 6 0 -0.792976 2.230887 0.071557 9 1 0 0.122899 2.331849 -0.520094 10 1 0 -1.645168 2.161737 -0.613357 11 1 0 -0.912845 3.133396 0.680701 12 1 0 -1.626369 0.886589 1.553987 13 1 0 0.112241 1.063208 1.661658 14 35 0 1.917583 -0.140697 -0.280140 15 6 0 -2.911314 -0.438215 -0.423673 16 7 0 -4.022975 -0.531708 -0.797979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5831404 0.7271137 0.6397404 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.2481615973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.717595 0.984358 0.950540 2 C 2 1.9255 1.100 -0.544869 -0.301569 0.175992 3 C 3 1.9255 1.100 -0.514835 -1.612368 0.920762 4 H 4 1.4430 1.100 0.232303 -1.574537 1.718281 5 H 5 1.4430 1.100 -1.489462 -1.798514 1.378707 6 H 6 1.4430 1.100 -0.274137 -2.444314 0.255259 7 H 7 1.4430 1.100 -0.584519 -0.291617 -0.895451 8 C 8 1.9255 1.100 -0.792976 2.230887 0.071557 9 H 9 1.4430 1.100 0.122899 2.331849 -0.520094 10 H 10 1.4430 1.100 -1.645168 2.161737 -0.613357 11 H 11 1.4430 1.100 -0.912845 3.133396 0.680701 12 H 12 1.4430 1.100 -1.626369 0.886589 1.553987 13 H 13 1.4430 1.100 0.112241 1.063208 1.661658 14 Br 14 2.0945 1.100 1.917583 -0.140697 -0.280140 15 C 15 1.9255 1.100 -2.911314 -0.438215 -0.423673 16 N 16 1.8300 1.100 -4.022975 -0.531708 -0.797979 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000555 -0.000006 -0.000282 Ang= -0.07 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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 356. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 906 363. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-14 for 823 798. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48730687 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000005642 0.000000874 -0.000007987 2 6 0.000007877 -0.000003648 -0.000001560 3 6 -0.000002041 0.000020378 -0.000002482 4 1 0.000019972 0.000008116 0.000017112 5 1 -0.000025010 -0.000001118 0.000017535 6 1 0.000002431 -0.000018393 -0.000010111 7 1 -0.000010574 -0.000003551 0.000000256 8 6 0.000010229 0.000001403 -0.000009367 9 1 0.000006876 -0.000001525 -0.000006597 10 1 -0.000006358 -0.000001965 -0.000009477 11 1 0.000004298 0.000004665 -0.000004268 12 1 -0.000004891 0.000002389 -0.000000274 13 1 0.000010803 0.000002296 0.000003113 14 35 -0.000010144 -0.000023469 -0.000009560 15 6 -0.000244834 -0.000014435 -0.000070795 16 7 0.000235724 0.000027984 0.000094462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244834 RMS 0.000052971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06483 0.00088 0.00121 0.00251 0.00343 Eigenvalues --- 0.00499 0.00548 0.01085 0.01423 0.01781 Eigenvalues --- 0.02098 0.02891 0.02984 0.03519 0.04703 Eigenvalues --- 0.04968 0.05244 0.05978 0.06611 0.07615 Eigenvalues --- 0.09139 0.10458 0.10741 0.11622 0.12183 Eigenvalues --- 0.13237 0.15301 0.17441 0.18360 0.23720 Eigenvalues --- 0.33455 0.50566 0.59321 0.74496 0.76181 Eigenvalues --- 0.77263 0.80522 0.82826 0.83847 0.88265 Eigenvalues --- 1.01053 2.38084 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 Y5 1 0.73950 -0.30826 -0.23019 -0.22083 0.16549 X3 X1 X7 Z12 Z5 1 0.15915 0.15776 -0.15350 -0.13434 -0.13185 RFO step: Lambda0=1.999554647D-09 Lambda=-9.43614367D-08. Linear search not attempted -- option 19 set. B after Tr= -0.000065 0.000054 0.000146 Rot= 1.000000 0.000008 -0.000009 -0.000015 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00007 0.00001 0.00000 -0.00028 -0.00035 -0.00028 Y1 0.00270 0.00000 0.00000 -0.00007 -0.00002 0.00268 Z1 0.00632 -0.00001 0.00000 -0.00030 -0.00016 0.00616 X2 0.32677 0.00001 0.00000 -0.00022 -0.00024 0.32653 Y2 -2.39620 -0.00000 0.00000 -0.00002 0.00002 -2.39618 Z2 -1.50781 -0.00000 0.00000 -0.00043 -0.00025 -1.50807 X3 0.40644 -0.00000 0.00000 -0.00010 -0.00003 0.40641 Y3 -4.90035 0.00002 0.00000 -0.00007 -0.00001 -4.90036 Z3 -0.15036 -0.00000 0.00000 -0.00051 -0.00029 -0.15065 X4 1.82967 0.00002 0.00000 0.00008 0.00018 1.82985 Y4 -4.85173 0.00001 0.00000 0.00008 0.00021 -4.85152 Z4 1.34695 0.00002 0.00000 -0.00059 -0.00040 1.34655 X5 -1.42682 -0.00003 0.00000 -0.00008 0.00003 -1.42680 Y5 -5.27836 -0.00000 0.00000 -0.00026 -0.00024 -5.27860 Z5 0.72202 0.00002 0.00000 -0.00033 -0.00008 0.72195 X6 0.85906 0.00000 0.00000 -0.00002 0.00008 0.85914 Y6 -6.44498 -0.00002 0.00000 -0.00007 -0.00001 -6.44499 Z6 -1.44242 -0.00001 0.00000 -0.00058 -0.00035 -1.44277 X7 0.23598 -0.00001 0.00000 -0.00015 -0.00021 0.23577 Y7 -2.33763 -0.00000 0.00000 0.00007 0.00007 -2.33756 Z7 -3.53114 0.00000 0.00000 -0.00043 -0.00025 -3.53139 X8 -0.16668 0.00001 0.00000 0.00063 0.00047 -0.16622 Y8 2.39003 0.00000 0.00000 0.00007 0.00009 2.39012 Z8 -1.60646 -0.00001 0.00000 -0.00021 -0.00010 -1.60656 X9 1.55437 0.00001 0.00000 0.00120 0.00101 1.55537 Y9 2.61156 -0.00000 0.00000 0.00003 0.00009 2.61165 Z9 -2.73379 -0.00001 0.00000 0.00064 0.00072 -2.73308 X10 -1.78648 -0.00001 0.00000 0.00120 0.00102 -1.78546 Y10 2.27703 -0.00000 0.00000 0.00024 0.00020 2.27722 Z10 -2.89067 -0.00001 0.00000 -0.00100 -0.00085 -2.89153 X11 -0.39245 0.00000 0.00000 0.00015 -0.00004 -0.39249 Y11 4.07122 0.00000 0.00000 0.00001 0.00004 4.07127 Z11 -0.41999 -0.00000 0.00000 -0.00019 -0.00010 -0.42009 X12 -1.70742 -0.00000 0.00000 -0.00075 -0.00079 -1.70821 Y12 -0.21317 0.00000 0.00000 0.00013 0.00015 -0.21302 Z12 1.15595 -0.00000 0.00000 -0.00094 -0.00076 1.15520 X13 1.57792 0.00001 0.00000 -0.00066 -0.00071 1.57721 Y13 0.13284 0.00000 0.00000 -0.00044 -0.00032 0.13252 Z13 1.34072 0.00000 0.00000 0.00023 0.00035 1.34107 X14 4.97175 -0.00001 0.00000 -0.00006 -0.00011 4.97164 Y14 -2.05201 -0.00002 0.00000 0.00028 0.00044 -2.05157 Z14 -2.39935 -0.00001 0.00000 0.00052 0.00061 -2.39874 X15 -4.15256 -0.00024 0.00000 0.00002 -0.00002 -4.15258 Y15 -2.65416 -0.00001 0.00000 0.00022 0.00011 -2.65405 Z15 -2.61147 -0.00007 0.00000 -0.00032 -0.00006 -2.61153 X16 -6.25786 0.00024 0.00000 -0.00026 -0.00030 -6.25816 Y16 -2.82723 0.00003 0.00000 -0.00066 -0.00084 -2.82808 Z16 -3.30599 0.00009 0.00000 0.00168 0.00198 -3.30402 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001978 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-4.609068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000149 0.001420 0.003259 2 6 0 0.172791 -1.268001 -0.798035 3 6 0 0.215065 -2.593158 -0.079719 4 1 0 0.968315 -2.567313 0.712564 5 1 0 -0.755028 -2.793316 0.382038 6 1 0 0.454637 -3.410541 -0.763480 7 1 0 0.124765 -1.236981 -1.868731 8 6 0 -0.087957 1.264799 -0.850153 9 1 0 0.823067 1.382026 -1.446282 10 1 0 -0.944825 1.205054 -1.530129 11 1 0 -0.207695 2.154421 -0.222304 12 1 0 -0.903943 -0.112724 0.611304 13 1 0 0.834622 0.070128 0.709662 14 35 0 2.630881 -1.085643 -1.269360 15 6 0 -2.197448 -1.404460 -1.381964 16 7 0 -3.311677 -1.496554 -1.748410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511096 0.000000 3 C 2.604810 1.507914 0.000000 4 H 2.835388 2.145455 1.093510 0.000000 5 H 2.919565 2.140094 1.092869 1.769247 0.000000 6 H 3.526499 2.161274 1.092263 1.775839 1.776645 7 H 2.248018 1.072222 2.246760 3.023978 2.874399 8 C 1.527138 2.546720 3.945785 4.271168 4.293200 9 H 2.164469 2.804591 4.247264 4.503221 4.823548 10 H 2.166201 2.810878 4.227937 4.787539 4.436143 11 H 2.174711 3.491305 4.768497 4.954972 5.014469 12 H 1.095259 2.116662 2.807533 3.088788 2.694496 13 H 1.095705 2.121735 2.846062 2.640829 3.291449 14 Br 3.118266 2.509503 3.086099 2.981190 4.136138 15 C 2.953551 2.444919 2.988154 3.970054 2.668557 16 N 4.034660 3.618973 4.052774 5.051856 3.571674 6 7 8 9 10 6 H 0.000000 7 H 2.460641 0.000000 8 C 4.707517 2.709549 0.000000 9 H 4.854962 2.743226 1.095024 0.000000 10 H 4.883642 2.687417 1.095517 1.778705 0.000000 11 H 5.630307 3.784555 1.095426 1.776847 1.776250 12 H 3.822482 2.910802 2.167777 3.074167 2.514746 13 H 3.798631 2.976666 2.170579 2.523748 3.077524 14 Br 3.224453 2.581233 3.618341 3.064129 4.254523 15 C 3.382372 2.378585 3.443504 4.110007 2.898376 16 N 4.338036 3.448331 4.338698 5.047139 3.598378 11 12 13 14 15 11 H 0.000000 12 H 2.513883 0.000000 13 H 2.509833 1.750919 0.000000 14 Br 4.433041 4.120491 2.911852 0.000000 15 C 4.239052 2.704599 3.967715 4.840153 0.000000 16 N 5.029246 3.644230 5.068373 5.975979 1.176550 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.717615 0.984294 0.950339 2 6 0 -0.545001 -0.301572 0.175637 3 6 0 -0.515053 -1.612454 0.920281 4 1 0 0.232186 -1.574684 1.717760 5 1 0 -1.489691 -1.798619 1.378306 6 1 0 -0.274401 -2.444381 0.254681 7 1 0 -0.584608 -0.291498 -0.895806 8 6 0 -0.792370 2.230966 0.071492 9 1 0 0.123814 2.331853 -0.519698 10 1 0 -1.644262 2.162039 -0.613845 11 1 0 -0.912391 3.133416 0.680702 12 1 0 -1.626645 0.886689 1.553439 13 1 0 0.112023 1.062816 1.661748 14 35 0 1.917552 -0.140781 -0.279978 15 6 0 -2.911333 -0.437782 -0.423985 16 7 0 -4.023159 -0.531572 -0.797235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5836368 0.7271517 0.6397343 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.2601176301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. 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 -0.717615 0.984294 0.950339 2 C 2 1.9255 1.100 -0.545001 -0.301572 0.175637 3 C 3 1.9255 1.100 -0.515053 -1.612454 0.920281 4 H 4 1.4430 1.100 0.232186 -1.574684 1.717760 5 H 5 1.4430 1.100 -1.489691 -1.798619 1.378306 6 H 6 1.4430 1.100 -0.274401 -2.444381 0.254681 7 H 7 1.4430 1.100 -0.584608 -0.291498 -0.895806 8 C 8 1.9255 1.100 -0.792370 2.230966 0.071492 9 H 9 1.4430 1.100 0.123814 2.331853 -0.519698 10 H 10 1.4430 1.100 -1.644262 2.162039 -0.613845 11 H 11 1.4430 1.100 -0.912391 3.133416 0.680702 12 H 12 1.4430 1.100 -1.626645 0.886689 1.553439 13 H 13 1.4430 1.100 0.112023 1.062816 1.661748 14 Br 14 2.0945 1.100 1.917552 -0.140781 -0.279978 15 C 15 1.9255 1.100 -2.911333 -0.437782 -0.423985 16 N 16 1.8300 1.100 -4.023159 -0.531572 -0.797235 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000025 0.000005 0.000044 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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1459 1358. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-14 for 822 798. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48730691 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000005202 0.000003927 -0.000004426 2 6 -0.000002907 0.000000634 0.000001983 3 6 -0.000003913 0.000004197 0.000012271 4 1 -0.000002132 0.000001440 0.000001685 5 1 -0.000000398 0.000005154 0.000004760 6 1 -0.000004438 -0.000001311 0.000004326 7 1 0.000001745 -0.000002024 0.000000794 8 6 0.000005862 0.000000188 -0.000010478 9 1 0.000001605 -0.000002056 -0.000006334 10 1 0.000000699 0.000000188 -0.000003677 11 1 0.000003978 0.000001812 -0.000005822 12 1 0.000002807 0.000004002 0.000000261 13 1 0.000001783 0.000002170 -0.000003369 14 35 -0.000002477 -0.000025223 -0.000017948 15 6 0.000073987 0.000002841 0.000039528 16 7 -0.000081404 0.000004063 -0.000013556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081404 RMS 0.000017971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06496 0.00079 0.00143 0.00244 0.00339 Eigenvalues --- 0.00478 0.00535 0.01072 0.01417 0.01776 Eigenvalues --- 0.02096 0.02931 0.02982 0.03516 0.04712 Eigenvalues --- 0.04970 0.05244 0.05978 0.06612 0.07614 Eigenvalues --- 0.09139 0.10459 0.10740 0.11622 0.12183 Eigenvalues --- 0.13237 0.15301 0.17441 0.18361 0.23728 Eigenvalues --- 0.33452 0.50569 0.59328 0.74497 0.76181 Eigenvalues --- 0.77264 0.80521 0.82826 0.83849 0.88265 Eigenvalues --- 1.01053 2.38471 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 Y5 1 0.73975 -0.30848 -0.23073 -0.21812 0.16643 X3 X1 X7 Z12 Z5 1 0.15935 0.15887 -0.15362 -0.13159 -0.12999 RFO step: Lambda0=2.746052274D-10 Lambda=-1.73206208D-08. Linear search not attempted -- option 19 set. B after Tr= 0.000016 0.000002 -0.000041 Rot= 1.000000 -0.000005 0.000002 0.000003 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00028 0.00001 0.00000 0.00001 0.00003 -0.00025 Y1 0.00268 0.00000 0.00000 -0.00004 -0.00003 0.00265 Z1 0.00616 -0.00000 0.00000 0.00006 0.00002 0.00618 X2 0.32653 -0.00000 0.00000 0.00010 0.00011 0.32664 Y2 -2.39618 0.00000 0.00000 -0.00005 -0.00004 -2.39622 Z2 -1.50807 0.00000 0.00000 0.00012 0.00006 -1.50801 X3 0.40641 -0.00000 0.00000 0.00008 0.00007 0.40648 Y3 -4.90036 0.00000 0.00000 -0.00001 -0.00001 -4.90037 Z3 -0.15065 0.00001 0.00000 0.00020 0.00011 -0.15053 X4 1.82985 -0.00000 0.00000 0.00036 0.00034 1.83019 Y4 -4.85152 0.00000 0.00000 -0.00013 -0.00015 -4.85167 Z4 1.34655 0.00000 0.00000 -0.00007 -0.00015 1.34640 X5 -1.42680 -0.00000 0.00000 0.00020 0.00018 -1.42662 Y5 -5.27860 0.00001 0.00000 0.00027 0.00028 -5.27832 Z5 0.72195 0.00000 0.00000 0.00055 0.00045 0.72240 X6 0.85914 -0.00000 0.00000 -0.00038 -0.00039 0.85875 Y6 -6.44499 -0.00000 0.00000 -0.00012 -0.00011 -6.44510 Z6 -1.44277 0.00000 0.00000 0.00016 0.00007 -1.44270 X7 0.23577 0.00000 0.00000 0.00004 0.00006 0.23583 Y7 -2.33756 -0.00000 0.00000 -0.00011 -0.00008 -2.33763 Z7 -3.53139 0.00000 0.00000 0.00012 0.00006 -3.53133 X8 -0.16622 0.00001 0.00000 -0.00016 -0.00012 -0.16634 Y8 2.39012 0.00000 0.00000 -0.00006 -0.00004 2.39008 Z8 -1.60656 -0.00001 0.00000 0.00004 0.00002 -1.60654 X9 1.55537 0.00000 0.00000 -0.00020 -0.00015 1.55522 Y9 2.61165 -0.00000 0.00000 0.00005 0.00006 2.61171 Z9 -2.73308 -0.00001 0.00000 -0.00001 -0.00002 -2.73309 X10 -1.78546 0.00000 0.00000 -0.00018 -0.00014 -1.78560 Y10 2.27722 0.00000 0.00000 -0.00014 -0.00010 2.27712 Z10 -2.89153 -0.00000 0.00000 0.00007 0.00004 -2.89148 X11 -0.39249 0.00000 0.00000 -0.00023 -0.00019 -0.39268 Y11 4.07127 0.00000 0.00000 -0.00007 -0.00006 4.07121 Z11 -0.42009 -0.00001 0.00000 0.00004 0.00003 -0.42006 X12 -1.70821 0.00000 0.00000 0.00005 0.00006 -1.70814 Y12 -0.21302 0.00000 0.00000 -0.00012 -0.00012 -0.21313 Z12 1.15520 0.00000 0.00000 0.00010 0.00005 1.15525 X13 1.57721 0.00000 0.00000 0.00002 0.00003 1.57724 Y13 0.13252 0.00000 0.00000 0.00007 0.00005 0.13257 Z13 1.34107 -0.00000 0.00000 0.00004 0.00000 1.34107 X14 4.97164 -0.00000 0.00000 0.00000 0.00001 4.97166 Y14 -2.05157 -0.00003 0.00000 0.00001 0.00000 -2.05157 Z14 -2.39874 -0.00002 0.00000 -0.00017 -0.00021 -2.39895 X15 -4.15258 0.00007 0.00000 0.00000 0.00001 -4.15256 Y15 -2.65405 0.00000 0.00000 -0.00028 -0.00023 -2.65427 Z15 -2.61153 0.00004 0.00000 0.00019 0.00010 -2.61143 X16 -6.25816 -0.00008 0.00000 0.00007 0.00009 -6.25808 Y16 -2.82808 0.00000 0.00000 0.00051 0.00058 -2.82750 Z16 -3.30402 -0.00001 0.00000 -0.00056 -0.00066 -3.30467 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-6.671746D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000149 0.001420 0.003259 2 6 0 0.172791 -1.268001 -0.798035 3 6 0 0.215065 -2.593158 -0.079719 4 1 0 0.968315 -2.567313 0.712564 5 1 0 -0.755028 -2.793316 0.382038 6 1 0 0.454637 -3.410541 -0.763480 7 1 0 0.124765 -1.236981 -1.868731 8 6 0 -0.087957 1.264799 -0.850153 9 1 0 0.823067 1.382026 -1.446282 10 1 0 -0.944825 1.205054 -1.530129 11 1 0 -0.207695 2.154421 -0.222304 12 1 0 -0.903943 -0.112724 0.611304 13 1 0 0.834622 0.070128 0.709662 14 35 0 2.630881 -1.085643 -1.269360 15 6 0 -2.197448 -1.404460 -1.381964 16 7 0 -3.311677 -1.496554 -1.748410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511096 0.000000 3 C 2.604810 1.507914 0.000000 4 H 2.835388 2.145455 1.093510 0.000000 5 H 2.919565 2.140094 1.092869 1.769247 0.000000 6 H 3.526499 2.161274 1.092263 1.775839 1.776645 7 H 2.248018 1.072222 2.246760 3.023978 2.874399 8 C 1.527138 2.546720 3.945785 4.271168 4.293200 9 H 2.164469 2.804591 4.247264 4.503221 4.823548 10 H 2.166201 2.810878 4.227937 4.787539 4.436143 11 H 2.174711 3.491305 4.768497 4.954972 5.014469 12 H 1.095259 2.116662 2.807533 3.088788 2.694496 13 H 1.095705 2.121735 2.846062 2.640829 3.291449 14 Br 3.118266 2.509503 3.086099 2.981190 4.136138 15 C 2.953551 2.444919 2.988154 3.970054 2.668557 16 N 4.034660 3.618973 4.052774 5.051856 3.571674 6 7 8 9 10 6 H 0.000000 7 H 2.460641 0.000000 8 C 4.707517 2.709549 0.000000 9 H 4.854962 2.743226 1.095024 0.000000 10 H 4.883642 2.687417 1.095517 1.778705 0.000000 11 H 5.630307 3.784555 1.095426 1.776847 1.776250 12 H 3.822482 2.910802 2.167777 3.074167 2.514746 13 H 3.798631 2.976666 2.170579 2.523748 3.077524 14 Br 3.224453 2.581233 3.618341 3.064129 4.254523 15 C 3.382372 2.378585 3.443504 4.110007 2.898376 16 N 4.338036 3.448331 4.338698 5.047139 3.598378 11 12 13 14 15 11 H 0.000000 12 H 2.513883 0.000000 13 H 2.509833 1.750919 0.000000 14 Br 4.433041 4.120491 2.911852 0.000000 15 C 4.239052 2.704599 3.967715 4.840153 0.000000 16 N 5.029246 3.644230 5.068373 5.975979 1.176550 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.717615 0.984294 0.950339 2 6 0 -0.545001 -0.301572 0.175637 3 6 0 -0.515053 -1.612454 0.920281 4 1 0 0.232186 -1.574684 1.717760 5 1 0 -1.489691 -1.798619 1.378306 6 1 0 -0.274401 -2.444381 0.254681 7 1 0 -0.584608 -0.291498 -0.895806 8 6 0 -0.792370 2.230966 0.071492 9 1 0 0.123814 2.331853 -0.519698 10 1 0 -1.644262 2.162039 -0.613845 11 1 0 -0.912391 3.133416 0.680702 12 1 0 -1.626645 0.886689 1.553439 13 1 0 0.112023 1.062816 1.661748 14 35 0 1.917552 -0.140781 -0.279978 15 6 0 -2.911333 -0.437782 -0.423985 16 7 0 -4.023159 -0.531572 -0.797235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5836368 0.7271517 0.6397343 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82898 -61.79101 -56.31026 -56.30863 -56.30859 Alpha occ. eigenvalues -- -14.25374 -10.25599 -10.18374 -10.17875 -10.16659 Alpha occ. eigenvalues -- -10.12426 -8.50111 -6.44980 -6.44487 -6.44481 Alpha occ. eigenvalues -- -2.56631 -2.56500 -2.56495 -2.56104 -2.56103 Alpha occ. eigenvalues -- -0.81490 -0.80142 -0.72854 -0.67217 -0.63166 Alpha occ. eigenvalues -- -0.57109 -0.45250 -0.44193 -0.42872 -0.40786 Alpha occ. eigenvalues -- -0.37574 -0.35196 -0.34498 -0.34155 -0.33927 Alpha occ. eigenvalues -- -0.26765 -0.26424 -0.25798 -0.23371 -0.23187 Alpha occ. eigenvalues -- -0.21977 Alpha virt. eigenvalues -- -0.03892 0.09214 0.09472 0.11958 0.13974 Alpha virt. eigenvalues -- 0.15836 0.16781 0.17343 0.19024 0.19316 Alpha virt. eigenvalues -- 0.20135 0.21356 0.23894 0.26179 0.27761 Alpha virt. eigenvalues -- 0.31844 0.40801 0.44689 0.47740 0.48177 Alpha virt. eigenvalues -- 0.49928 0.50386 0.52596 0.53849 0.54401 Alpha virt. eigenvalues -- 0.55476 0.57318 0.59047 0.60197 0.63240 Alpha virt. eigenvalues -- 0.66088 0.67786 0.68926 0.69180 0.74140 Alpha virt. eigenvalues -- 0.77456 0.79450 0.82762 0.83860 0.84395 Alpha virt. eigenvalues -- 0.86843 0.89136 0.90986 0.91757 0.92435 Alpha virt. eigenvalues -- 0.92620 0.94959 0.96298 0.98456 0.99292 Alpha virt. eigenvalues -- 1.01043 1.02758 1.10255 1.17619 1.37599 Alpha virt. eigenvalues -- 1.39730 1.41664 1.52165 1.54232 1.58953 Alpha virt. eigenvalues -- 1.61560 1.61846 1.63688 1.65496 1.68328 Alpha virt. eigenvalues -- 1.72772 1.84239 1.87012 1.93943 1.96322 Alpha virt. eigenvalues -- 1.99683 2.03596 2.04013 2.06279 2.11041 Alpha virt. eigenvalues -- 2.12766 2.18210 2.29158 2.31767 2.34961 Alpha virt. eigenvalues -- 2.42239 2.43188 2.49388 2.57495 2.65986 Alpha virt. eigenvalues -- 2.66040 2.71584 2.74683 2.99429 3.87250 Alpha virt. eigenvalues -- 4.14738 4.19095 4.25101 4.40848 4.55693 Alpha virt. eigenvalues -- 8.69811 73.21167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998784 0.369456 -0.037956 -0.005331 -0.003379 0.003681 2 C 0.369456 4.956802 0.357368 -0.033436 -0.029179 -0.024558 3 C -0.037956 0.357368 5.123281 0.363232 0.353645 0.371953 4 H -0.005331 -0.033436 0.363232 0.553101 -0.025518 -0.028320 5 H -0.003379 -0.029179 0.353645 -0.025518 0.540382 -0.025352 6 H 0.003681 -0.024558 0.371953 -0.028320 -0.025352 0.540446 7 H -0.040556 0.383082 -0.037180 0.003575 0.001163 -0.004095 8 C 0.375257 -0.033381 0.003657 0.000030 -0.000023 -0.000140 9 H -0.036730 -0.005930 0.000112 0.000001 -0.000008 0.000002 10 H -0.036303 -0.005745 0.000032 0.000008 0.000004 0.000000 11 H -0.028309 0.004030 -0.000138 0.000001 0.000000 0.000002 12 H 0.361963 -0.036700 -0.003023 0.000371 0.002109 -0.000018 13 H 0.360023 -0.037976 -0.004012 0.004051 0.000269 -0.000085 14 Br -0.029118 0.083929 -0.030543 -0.000944 0.003747 0.001557 15 C -0.015928 0.057581 -0.020703 0.001515 0.006073 0.000598 16 N 0.000169 -0.008129 0.000547 -0.000022 -0.000117 -0.000020 7 8 9 10 11 12 1 C -0.040556 0.375257 -0.036730 -0.036303 -0.028309 0.361963 2 C 0.383082 -0.033381 -0.005930 -0.005745 0.004030 -0.036700 3 C -0.037180 0.003657 0.000112 0.000032 -0.000138 -0.003023 4 H 0.003575 0.000030 0.000001 0.000008 0.000001 0.000371 5 H 0.001163 -0.000023 -0.000008 0.000004 0.000000 0.002109 6 H -0.004095 -0.000140 0.000002 0.000000 0.000002 -0.000018 7 H 0.489013 -0.002347 0.000859 0.001978 0.000055 0.001806 8 C -0.002347 5.097561 0.372147 0.368145 0.369805 -0.034148 9 H 0.000859 0.372147 0.556249 -0.028676 -0.028618 0.004956 10 H 0.001978 0.368145 -0.028676 0.562210 -0.028960 -0.003860 11 H 0.000055 0.369805 -0.028618 -0.028960 0.573245 -0.002363 12 H 0.001806 -0.034148 0.004956 -0.003860 -0.002363 0.568605 13 H 0.003738 -0.035888 -0.003947 0.005289 -0.002559 -0.031559 14 Br -0.017364 -0.011012 0.015211 0.000377 0.000090 0.003493 15 C 0.000996 -0.008127 0.000050 0.013243 0.000037 0.003413 16 N -0.000375 0.000047 0.000002 -0.000153 0.000003 -0.000055 13 14 15 16 1 C 0.360023 -0.029118 -0.015928 0.000169 2 C -0.037976 0.083929 0.057581 -0.008129 3 C -0.004012 -0.030543 -0.020703 0.000547 4 H 0.004051 -0.000944 0.001515 -0.000022 5 H 0.000269 0.003747 0.006073 -0.000117 6 H -0.000085 0.001557 0.000598 -0.000020 7 H 0.003738 -0.017364 0.000996 -0.000375 8 C -0.035888 -0.011012 -0.008127 0.000047 9 H -0.003947 0.015211 0.000050 0.000002 10 H 0.005289 0.000377 0.013243 -0.000153 11 H -0.002559 0.000090 0.000037 0.000003 12 H -0.031559 0.003493 0.003413 -0.000055 13 H 0.580567 0.000060 0.001670 -0.000027 14 Br 0.000060 35.599839 0.001705 -0.000020 15 C 0.001670 0.001705 5.454180 0.674903 16 N -0.000027 -0.000020 0.674903 6.905915 Mulliken charges: 1 1 C -0.235722 2 C 0.002786 3 C -0.440272 4 H 0.167685 5 H 0.176183 6 H 0.164351 7 H 0.215651 8 C -0.461583 9 H 0.154321 10 H 0.152411 11 H 0.143678 12 H 0.165011 13 H 0.160385 14 Br -0.621007 15 C -0.171208 16 N -0.572669 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089674 2 C 0.218436 3 C 0.067946 8 C -0.011173 14 Br -0.621007 15 C -0.171208 16 N -0.572669 Electronic spatial extent (au): = 1720.8443 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1077 Y= 1.5762 Z= 3.9509 Tot= 7.4430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.9162 YY= -58.8397 ZZ= -59.7205 XY= -5.5927 XZ= -8.6039 YZ= -1.3420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4240 YY= 20.6524 ZZ= 19.7716 XY= -5.5927 XZ= -8.6039 YZ= -1.3420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 247.0389 YYY= -4.1561 ZZZ= -1.2410 XYY= 23.6035 XXY= 27.7668 XXZ= 42.7485 XZZ= 27.5879 YZZ= 0.0753 YYZ= 1.0248 XYZ= 5.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2373.3453 YYYY= -498.4463 ZZZZ= -209.8579 XXXY= -119.3401 XXXZ= -190.6446 YYYX= -14.6422 YYYZ= 4.4869 ZZZX= -29.0971 ZZZY= -1.0790 XXYY= -349.9506 XXZZ= -318.6543 YYZZ= -117.3000 XXYZ= -23.9603 YYXZ= -12.4706 ZZXY= -8.8114 N-N= 4.462601176301D+02 E-N=-7.622574357197D+03 KE= 2.804325008695D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-31G(d)\C5H9Br1N1(1-)\BESSELMAN\03-Au g-2020\0\\#N B3LYP/6-31G(d) OPT=(Cartesian,TS,NoEigenTest,CalcFC) SCRF =(PCM,Solvent=Acetonitrile) Geom=Connectivity FREQ\\C5H9NBr(-1)\\-1,1\ C,-0.0001488844,0.0014198513,0.0032589192\C,0.1727913273,-1.2680013941 ,-0.7980345044\C,0.215065077,-2.5931577791,-0.0797188257\H,0.968314594 ,-2.567313177,0.7125640251\H,-0.7550278631,-2.7933155342,0.3820379368\ H,0.4546374183,-3.4105406357,-0.7634802554\H,0.1247651209,-1.236981164 7,-1.8687306772\C,-0.0879574262,1.2647988276,-0.8501533278\H,0.8230674 719,1.3820263107,-1.4462819213\H,-0.9448246093,1.2050544173,-1.5301291 391\H,-0.2076950858,2.1544208588,-0.2223042394\H,-0.9039431679,-0.1127 238216,0.6113036416\H,0.8346215776,0.0701284013,0.7096624451\Br,2.6308 805934,-1.0856434494,-1.2693597196\C,-2.1974482868,-1.4044601721,-1.38 19637798\N,-3.3116768569,-1.496553539,-1.748409578\\Version=ES64L-G16R evC.01\State=1-A\HF=-2822.4873069\RMSD=3.437e-09\RMSF=1.797e-05\Dipole =2.4119157,0.6015987,1.5477762\Quadrupole=-30.1089831,15.3512272,14.75 77559,-4.2711061,-6.1271622,-0.9842755\PG=C01 [X(C5H9Br1N1)]\\@ The archive entry for this job was punched. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 1 hours 16 minutes 9.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 29.9 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 20:06:40 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-13362/513544/Gau-1345.chk" ----------- C5H9NBr(-1) ----------- Charge = -1 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C -0.000148884389 0.001419851270 0.003258919213 C 0.172791327315 -1.268001394086 -0.798034504411 C 0.215065076983 -2.593157779137 -0.079718825714 H 0.968314594032 -2.567313176951 0.712564025121 H -0.755027863085 -2.793315534247 0.382037936761 H 0.454637418348 -3.410540635696 -0.763480255436 H 0.124765120940 -1.236981164715 -1.868730677200 C -0.087957426231 1.264798827587 -0.850153327799 H 0.823067471865 1.382026310665 -1.446281921287 H -0.944824609325 1.205054417253 -1.530129139082 H -0.207695085770 2.154420858845 -0.222304239373 H -0.903943167920 -0.112723821607 0.611303641592 H 0.834621577628 0.070128401310 0.709662445061 Br 2.630880593359 -1.085643449423 -1.269359719591 C -2.197448286835 -1.404460172098 -1.381963779838 N -3.311676856915 -1.496553538969 -1.748409578016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.000149 0.001420 0.003259 2 6 0 0.172791 -1.268001 -0.798035 3 6 0 0.215065 -2.593158 -0.079719 4 1 0 0.968315 -2.567313 0.712564 5 1 0 -0.755028 -2.793316 0.382038 6 1 0 0.454637 -3.410541 -0.763480 7 1 0 0.124765 -1.236981 -1.868731 8 6 0 -0.087957 1.264799 -0.850153 9 1 0 0.823067 1.382026 -1.446282 10 1 0 -0.944825 1.205054 -1.530129 11 1 0 -0.207695 2.154421 -0.222304 12 1 0 -0.903943 -0.112724 0.611304 13 1 0 0.834622 0.070128 0.709662 14 35 0 2.630881 -1.085643 -1.269360 15 6 0 -2.197448 -1.404460 -1.381964 16 7 0 -3.311677 -1.496554 -1.748410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511096 0.000000 3 C 2.604810 1.507914 0.000000 4 H 2.835388 2.145455 1.093510 0.000000 5 H 2.919565 2.140094 1.092869 1.769247 0.000000 6 H 3.526499 2.161274 1.092263 1.775839 1.776645 7 H 2.248018 1.072222 2.246760 3.023978 2.874399 8 C 1.527138 2.546720 3.945785 4.271168 4.293200 9 H 2.164469 2.804591 4.247264 4.503221 4.823548 10 H 2.166201 2.810878 4.227937 4.787539 4.436143 11 H 2.174711 3.491305 4.768497 4.954972 5.014469 12 H 1.095259 2.116662 2.807533 3.088788 2.694496 13 H 1.095705 2.121735 2.846062 2.640829 3.291449 14 Br 3.118266 2.509503 3.086099 2.981190 4.136138 15 C 2.953551 2.444919 2.988154 3.970054 2.668557 16 N 4.034660 3.618973 4.052774 5.051856 3.571674 6 7 8 9 10 6 H 0.000000 7 H 2.460641 0.000000 8 C 4.707517 2.709549 0.000000 9 H 4.854962 2.743226 1.095024 0.000000 10 H 4.883642 2.687417 1.095517 1.778705 0.000000 11 H 5.630307 3.784555 1.095426 1.776847 1.776250 12 H 3.822482 2.910802 2.167777 3.074167 2.514746 13 H 3.798631 2.976666 2.170579 2.523748 3.077524 14 Br 3.224453 2.581233 3.618341 3.064129 4.254523 15 C 3.382372 2.378585 3.443504 4.110007 2.898376 16 N 4.338036 3.448331 4.338698 5.047139 3.598378 11 12 13 14 15 11 H 0.000000 12 H 2.513883 0.000000 13 H 2.509833 1.750919 0.000000 14 Br 4.433041 4.120491 2.911852 0.000000 15 C 4.239052 2.704599 3.967715 4.840153 0.000000 16 N 5.029246 3.644230 5.068373 5.975979 1.176550 16 16 N 0.000000 Stoichiometry C5H9BrN(1-) Framework group C1[X(C5H9BrN)] Deg. of freedom 42 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 -0.717615 0.984294 0.950339 2 6 0 -0.545001 -0.301572 0.175637 3 6 0 -0.515053 -1.612454 0.920281 4 1 0 0.232186 -1.574684 1.717760 5 1 0 -1.489691 -1.798619 1.378306 6 1 0 -0.274401 -2.444381 0.254681 7 1 0 -0.584608 -0.291498 -0.895806 8 6 0 -0.792370 2.230966 0.071492 9 1 0 0.123814 2.331853 -0.519698 10 1 0 -1.644262 2.162039 -0.613845 11 1 0 -0.912391 3.133416 0.680702 12 1 0 -1.626645 0.886689 1.553439 13 1 0 0.112023 1.062816 1.661748 14 35 0 1.917552 -0.140781 -0.279978 15 6 0 -2.911333 -0.437782 -0.423985 16 7 0 -4.023159 -0.531572 -0.797235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5836368 0.7271517 0.6397343 Standard basis: 6-31G(d) (6D, 7F) There are 138 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 287 primitive gaussians, 138 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 446.2601176301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -0.717615 0.984294 0.950339 2 C 2 1.9255 1.100 -0.545001 -0.301572 0.175637 3 C 3 1.9255 1.100 -0.515053 -1.612454 0.920281 4 H 4 1.4430 1.100 0.232186 -1.574684 1.717760 5 H 5 1.4430 1.100 -1.489691 -1.798619 1.378306 6 H 6 1.4430 1.100 -0.274401 -2.444381 0.254681 7 H 7 1.4430 1.100 -0.584608 -0.291498 -0.895806 8 C 8 1.9255 1.100 -0.792370 2.230966 0.071492 9 H 9 1.4430 1.100 0.123814 2.331853 -0.519698 10 H 10 1.4430 1.100 -1.644262 2.162039 -0.613845 11 H 11 1.4430 1.100 -0.912391 3.133416 0.680702 12 H 12 1.4430 1.100 -1.626645 0.886689 1.553439 13 H 13 1.4430 1.100 0.112023 1.062816 1.661748 14 Br 14 2.0945 1.100 1.917552 -0.140781 -0.279978 15 C 15 1.9255 1.100 -2.911333 -0.437782 -0.423985 16 N 16 1.8300 1.100 -4.023159 -0.531572 -0.797235 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 138 RedAO= T EigKep= 7.49D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-13362/513544/Gau-1345.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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1015 36. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-14 for 822 798. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -2822.48730691 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 138 NOA= 41 NOB= 41 NVA= 97 NVB= 97 **** Warning!!: The largest alpha MO coefficient is 0.19706361D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=57544300. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.80D-15 1.96D-09 XBig12= 2.13D+02 1.13D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.80D-15 1.96D-09 XBig12= 2.51D+01 1.15D+00. 48 vectors produced by pass 2 Test12= 7.80D-15 1.96D-09 XBig12= 9.72D-01 2.07D-01. 48 vectors produced by pass 3 Test12= 7.80D-15 1.96D-09 XBig12= 2.20D-03 6.71D-03. 48 vectors produced by pass 4 Test12= 7.80D-15 1.96D-09 XBig12= 2.07D-06 1.90D-04. 24 vectors produced by pass 5 Test12= 7.80D-15 1.96D-09 XBig12= 1.31D-09 5.47D-06. 3 vectors produced by pass 6 Test12= 7.80D-15 1.96D-09 XBig12= 8.59D-13 1.11D-07. 1 vectors produced by pass 7 Test12= 7.80D-15 1.96D-09 XBig12= 5.79D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 268 with 51 vectors. Isotropic polarizability for W= 0.000000 120.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82898 -61.79101 -56.31026 -56.30863 -56.30859 Alpha occ. eigenvalues -- -14.25374 -10.25599 -10.18374 -10.17875 -10.16659 Alpha occ. eigenvalues -- -10.12426 -8.50111 -6.44980 -6.44487 -6.44481 Alpha occ. eigenvalues -- -2.56631 -2.56500 -2.56495 -2.56104 -2.56103 Alpha occ. eigenvalues -- -0.81490 -0.80142 -0.72854 -0.67217 -0.63166 Alpha occ. eigenvalues -- -0.57109 -0.45250 -0.44193 -0.42872 -0.40786 Alpha occ. eigenvalues -- -0.37574 -0.35196 -0.34498 -0.34155 -0.33927 Alpha occ. eigenvalues -- -0.26765 -0.26424 -0.25798 -0.23371 -0.23187 Alpha occ. eigenvalues -- -0.21977 Alpha virt. eigenvalues -- -0.03892 0.09214 0.09472 0.11958 0.13974 Alpha virt. eigenvalues -- 0.15836 0.16781 0.17343 0.19024 0.19316 Alpha virt. eigenvalues -- 0.20135 0.21356 0.23894 0.26179 0.27761 Alpha virt. eigenvalues -- 0.31844 0.40801 0.44689 0.47740 0.48177 Alpha virt. eigenvalues -- 0.49928 0.50386 0.52596 0.53849 0.54401 Alpha virt. eigenvalues -- 0.55476 0.57318 0.59047 0.60197 0.63240 Alpha virt. eigenvalues -- 0.66088 0.67786 0.68926 0.69180 0.74140 Alpha virt. eigenvalues -- 0.77456 0.79450 0.82762 0.83860 0.84395 Alpha virt. eigenvalues -- 0.86843 0.89136 0.90986 0.91757 0.92435 Alpha virt. eigenvalues -- 0.92620 0.94959 0.96298 0.98456 0.99292 Alpha virt. eigenvalues -- 1.01043 1.02758 1.10255 1.17619 1.37599 Alpha virt. eigenvalues -- 1.39730 1.41664 1.52165 1.54232 1.58953 Alpha virt. eigenvalues -- 1.61560 1.61846 1.63688 1.65496 1.68328 Alpha virt. eigenvalues -- 1.72772 1.84239 1.87012 1.93943 1.96322 Alpha virt. eigenvalues -- 1.99683 2.03596 2.04013 2.06279 2.11041 Alpha virt. eigenvalues -- 2.12766 2.18210 2.29158 2.31767 2.34961 Alpha virt. eigenvalues -- 2.42239 2.43188 2.49388 2.57495 2.65986 Alpha virt. eigenvalues -- 2.66040 2.71584 2.74683 2.99429 3.87250 Alpha virt. eigenvalues -- 4.14738 4.19095 4.25101 4.40848 4.55693 Alpha virt. eigenvalues -- 8.69811 73.21167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998784 0.369456 -0.037956 -0.005331 -0.003379 0.003681 2 C 0.369456 4.956802 0.357368 -0.033436 -0.029179 -0.024558 3 C -0.037956 0.357368 5.123281 0.363232 0.353645 0.371953 4 H -0.005331 -0.033436 0.363232 0.553101 -0.025518 -0.028320 5 H -0.003379 -0.029179 0.353645 -0.025518 0.540382 -0.025352 6 H 0.003681 -0.024558 0.371953 -0.028320 -0.025352 0.540446 7 H -0.040556 0.383082 -0.037180 0.003575 0.001163 -0.004095 8 C 0.375257 -0.033381 0.003657 0.000030 -0.000023 -0.000140 9 H -0.036730 -0.005930 0.000112 0.000001 -0.000008 0.000002 10 H -0.036303 -0.005745 0.000032 0.000008 0.000004 0.000000 11 H -0.028309 0.004030 -0.000138 0.000001 0.000000 0.000002 12 H 0.361963 -0.036700 -0.003023 0.000371 0.002109 -0.000018 13 H 0.360023 -0.037976 -0.004012 0.004051 0.000269 -0.000085 14 Br -0.029118 0.083929 -0.030543 -0.000944 0.003747 0.001557 15 C -0.015928 0.057581 -0.020703 0.001515 0.006073 0.000598 16 N 0.000169 -0.008129 0.000547 -0.000022 -0.000117 -0.000020 7 8 9 10 11 12 1 C -0.040556 0.375257 -0.036730 -0.036303 -0.028309 0.361963 2 C 0.383082 -0.033381 -0.005930 -0.005745 0.004030 -0.036700 3 C -0.037180 0.003657 0.000112 0.000032 -0.000138 -0.003023 4 H 0.003575 0.000030 0.000001 0.000008 0.000001 0.000371 5 H 0.001163 -0.000023 -0.000008 0.000004 0.000000 0.002109 6 H -0.004095 -0.000140 0.000002 0.000000 0.000002 -0.000018 7 H 0.489013 -0.002347 0.000859 0.001978 0.000055 0.001806 8 C -0.002347 5.097561 0.372147 0.368145 0.369805 -0.034148 9 H 0.000859 0.372147 0.556249 -0.028676 -0.028618 0.004956 10 H 0.001978 0.368145 -0.028676 0.562210 -0.028960 -0.003860 11 H 0.000055 0.369805 -0.028618 -0.028960 0.573245 -0.002363 12 H 0.001806 -0.034148 0.004956 -0.003860 -0.002363 0.568605 13 H 0.003738 -0.035888 -0.003947 0.005289 -0.002559 -0.031559 14 Br -0.017364 -0.011012 0.015211 0.000377 0.000090 0.003493 15 C 0.000996 -0.008127 0.000050 0.013243 0.000037 0.003413 16 N -0.000375 0.000047 0.000002 -0.000153 0.000003 -0.000055 13 14 15 16 1 C 0.360023 -0.029118 -0.015928 0.000169 2 C -0.037976 0.083929 0.057581 -0.008129 3 C -0.004012 -0.030543 -0.020703 0.000547 4 H 0.004051 -0.000944 0.001515 -0.000022 5 H 0.000269 0.003747 0.006073 -0.000117 6 H -0.000085 0.001557 0.000598 -0.000020 7 H 0.003738 -0.017364 0.000996 -0.000375 8 C -0.035888 -0.011012 -0.008127 0.000047 9 H -0.003947 0.015211 0.000050 0.000002 10 H 0.005289 0.000377 0.013243 -0.000153 11 H -0.002559 0.000090 0.000037 0.000003 12 H -0.031559 0.003493 0.003413 -0.000055 13 H 0.580567 0.000060 0.001670 -0.000027 14 Br 0.000060 35.599839 0.001705 -0.000020 15 C 0.001670 0.001705 5.454180 0.674903 16 N -0.000027 -0.000020 0.674903 6.905915 Mulliken charges: 1 1 C -0.235722 2 C 0.002786 3 C -0.440272 4 H 0.167685 5 H 0.176183 6 H 0.164350 7 H 0.215651 8 C -0.461583 9 H 0.154321 10 H 0.152411 11 H 0.143678 12 H 0.165011 13 H 0.160385 14 Br -0.621007 15 C -0.171208 16 N -0.572669 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089674 2 C 0.218436 3 C 0.067946 8 C -0.011173 14 Br -0.621007 15 C -0.171208 16 N -0.572669 APT charges: 1 1 C 0.003272 2 C 1.606432 3 C -0.052660 4 H -0.003652 5 H -0.022412 6 H -0.007601 7 H -0.113589 8 C 0.076146 9 H 0.003338 10 H -0.005877 11 H -0.041704 12 H -0.056062 13 H -0.036916 14 Br -1.122008 15 C -0.546966 16 N -0.679741 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.089706 2 C 1.492843 3 C -0.086326 8 C 0.031904 14 Br -1.122008 15 C -0.546966 16 N -0.679741 Electronic spatial extent (au): = 1720.8443 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1077 Y= 1.5762 Z= 3.9509 Tot= 7.4430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.9162 YY= -58.8397 ZZ= -59.7205 XY= -5.5927 XZ= -8.6039 YZ= -1.3420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4240 YY= 20.6524 ZZ= 19.7716 XY= -5.5927 XZ= -8.6039 YZ= -1.3420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 247.0389 YYY= -4.1561 ZZZ= -1.2410 XYY= 23.6035 XXY= 27.7668 XXZ= 42.7485 XZZ= 27.5879 YZZ= 0.0753 YYZ= 1.0248 XYZ= 5.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2373.3453 YYYY= -498.4463 ZZZZ= -209.8579 XXXY= -119.3401 XXXZ= -190.6446 YYYX= -14.6422 YYYZ= 4.4869 ZZZX= -29.0971 ZZZY= -1.0790 XXYY= -349.9506 XXZZ= -318.6543 YYZZ= -117.3000 XXYZ= -23.9603 YYXZ= -12.4706 ZZXY= -8.8114 N-N= 4.462601176301D+02 E-N=-7.622574354220D+03 KE= 2.804325007760D+03 Exact polarizability: 191.519 6.184 86.613 1.904 -0.003 83.750 Approx polarizability: 222.104 8.459 93.006 1.573 0.513 98.164 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 --- -403.1295 -6.0805 -0.0179 -0.0162 -0.0155 8.8006 Low frequencies --- 15.6824 51.9131 58.4186 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 222.6873371 114.8634903 108.3318002 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 -- -403.1291 51.7877 58.4111 Red. masses -- 6.8696 5.9254 7.2938 Frc consts -- 0.6578 0.0094 0.0147 IR Inten -- 1171.3559 10.7557 10.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.00 0.00 -0.06 -0.11 -0.08 -0.04 -0.01 -0.14 2 6 0.61 0.04 0.03 0.03 -0.14 -0.01 -0.00 0.02 -0.20 3 6 0.13 0.02 0.01 0.11 -0.10 0.04 -0.08 -0.03 -0.28 4 1 -0.07 -0.17 0.21 0.05 0.01 0.10 -0.14 -0.10 -0.23 5 1 -0.04 0.23 -0.27 0.10 -0.19 -0.04 -0.12 -0.04 -0.36 6 1 0.12 -0.02 0.05 0.26 -0.10 0.09 -0.06 0.01 -0.32 7 1 -0.25 -0.04 0.06 0.04 -0.19 -0.02 0.07 0.09 -0.20 8 6 0.02 -0.01 0.00 -0.21 -0.17 -0.15 0.06 0.03 -0.09 9 1 0.02 0.09 0.01 -0.23 -0.12 -0.18 0.12 0.04 -0.01 10 1 0.04 -0.10 -0.00 -0.22 -0.29 -0.12 0.12 0.08 -0.17 11 1 -0.06 -0.02 0.00 -0.27 -0.14 -0.20 0.03 0.00 -0.06 12 1 -0.00 -0.23 -0.23 -0.03 -0.16 -0.04 -0.10 -0.02 -0.23 13 1 -0.06 0.18 0.21 -0.05 0.01 -0.11 -0.10 -0.07 -0.07 14 35 -0.06 -0.00 0.01 0.03 0.03 0.02 0.06 0.01 0.08 15 6 -0.20 0.00 -0.07 0.02 -0.12 0.01 -0.03 0.05 -0.18 16 7 -0.20 -0.02 -0.06 -0.05 0.46 0.08 -0.22 -0.10 0.45 4 5 6 A A A Frequencies -- 108.7796 140.1546 153.0979 Red. masses -- 2.9453 7.6710 1.2393 Frc consts -- 0.0205 0.0888 0.0171 IR Inten -- 0.4577 12.5838 7.0507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 -0.13 0.00 0.08 -0.02 -0.02 0.00 2 6 -0.03 -0.07 0.01 -0.09 0.01 0.12 -0.05 -0.03 0.02 3 6 -0.00 -0.05 0.04 -0.10 0.08 0.21 0.03 -0.02 0.03 4 1 0.14 -0.08 -0.09 -0.01 0.10 0.13 -0.34 0.22 0.37 5 1 0.07 0.04 0.22 -0.06 0.22 0.35 -0.12 -0.32 -0.40 6 1 -0.19 -0.09 0.02 -0.26 -0.01 0.27 0.59 0.06 0.14 7 1 -0.02 -0.09 0.01 -0.03 -0.04 0.12 -0.02 -0.05 0.02 8 6 0.31 -0.03 -0.03 -0.03 0.04 0.13 0.06 -0.02 -0.00 9 1 0.44 -0.14 0.17 0.04 0.06 0.24 0.08 -0.07 0.02 10 1 0.44 0.08 -0.21 0.05 0.09 0.03 0.08 0.01 -0.03 11 1 0.28 -0.03 -0.04 -0.09 0.01 0.17 0.09 -0.02 -0.01 12 1 -0.16 0.06 -0.21 -0.19 -0.01 -0.00 -0.03 0.02 -0.01 13 1 -0.16 -0.16 0.14 -0.21 -0.04 0.18 -0.02 -0.06 0.01 14 35 -0.05 0.05 0.00 0.16 -0.01 -0.06 0.00 0.01 -0.01 15 6 0.00 -0.17 0.00 -0.26 -0.15 -0.21 -0.04 0.08 0.00 16 7 -0.02 0.06 0.00 -0.33 0.01 -0.07 -0.02 -0.02 -0.01 7 8 9 A A A Frequencies -- 170.6493 195.2881 233.4601 Red. masses -- 3.7950 5.2269 1.1670 Frc consts -- 0.0651 0.1174 0.0375 IR Inten -- 5.3527 6.3384 0.3559 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.01 -0.04 0.09 -0.06 0.05 -0.00 -0.01 2 6 -0.03 -0.07 0.03 -0.07 0.10 -0.09 -0.00 -0.01 -0.02 3 6 -0.11 -0.11 -0.05 0.16 0.05 -0.19 -0.01 0.01 0.02 4 1 0.05 -0.30 -0.19 0.13 0.12 -0.17 -0.04 0.05 0.05 5 1 -0.05 0.04 0.13 0.18 -0.21 -0.25 -0.02 0.01 -0.01 6 1 -0.39 -0.12 -0.14 0.37 0.17 -0.27 0.03 -0.01 0.05 7 1 -0.09 -0.05 0.03 -0.14 0.15 -0.10 0.00 -0.02 -0.02 8 6 0.04 -0.14 -0.12 0.01 0.14 -0.00 0.01 0.02 0.02 9 1 -0.07 -0.29 -0.30 -0.01 0.10 -0.04 -0.22 -0.26 -0.39 10 1 -0.10 -0.18 0.05 -0.03 0.27 0.04 -0.32 0.28 0.40 11 1 0.22 -0.05 -0.22 0.13 0.12 0.06 0.57 0.05 0.08 12 1 0.18 0.03 0.13 -0.05 0.11 -0.07 0.09 0.01 0.06 13 1 0.20 -0.02 -0.11 -0.05 0.04 -0.05 0.10 -0.03 -0.07 14 35 0.04 0.05 0.01 0.03 -0.04 0.03 -0.01 0.01 0.01 15 6 -0.20 0.19 0.20 -0.20 -0.25 0.33 0.01 -0.07 -0.06 16 7 -0.08 -0.06 -0.10 -0.07 0.04 -0.12 -0.02 0.01 0.01 10 11 12 A A A Frequencies -- 297.7907 311.2894 357.7492 Red. masses -- 2.5031 2.4392 2.1844 Frc consts -- 0.1308 0.1393 0.1647 IR Inten -- 3.4688 3.0397 47.3860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 0.18 -0.14 -0.05 -0.04 0.20 0.02 0.02 2 6 -0.01 0.11 0.18 -0.03 -0.03 -0.04 -0.12 -0.01 -0.00 3 6 0.07 -0.04 -0.09 0.23 0.02 0.04 0.12 0.01 0.01 4 1 0.10 -0.21 -0.12 0.49 0.12 -0.21 0.23 0.13 -0.11 5 1 0.10 -0.21 -0.10 0.38 0.04 0.39 0.21 -0.13 0.16 6 1 0.08 0.15 -0.32 0.04 -0.03 0.04 0.14 0.03 -0.02 7 1 0.00 0.25 0.19 -0.01 -0.08 -0.04 -0.05 0.01 -0.00 8 6 0.02 -0.07 -0.09 0.00 -0.01 0.02 0.02 -0.01 0.00 9 1 -0.00 -0.36 -0.17 -0.03 -0.15 -0.05 0.05 0.19 0.08 10 1 -0.02 -0.17 -0.03 -0.07 0.18 0.08 0.10 -0.21 -0.08 11 1 0.17 0.12 -0.34 0.23 -0.02 0.07 -0.25 -0.03 -0.02 12 1 -0.13 0.17 0.11 -0.21 -0.07 -0.17 0.39 0.11 0.33 13 1 -0.12 0.18 0.23 -0.22 -0.09 0.07 0.44 -0.03 -0.26 14 35 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.00 0.02 15 6 0.03 -0.02 -0.10 -0.04 0.21 -0.03 -0.04 -0.02 -0.13 16 7 -0.01 0.00 0.02 -0.02 -0.03 -0.01 -0.09 -0.00 -0.01 13 14 15 A A A Frequencies -- 445.1686 769.6692 849.6623 Red. masses -- 2.8714 1.1659 2.0974 Frc consts -- 0.3353 0.4069 0.8921 IR Inten -- 1.1948 41.8900 10.7365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.10 -0.11 -0.01 0.00 0.01 -0.07 -0.17 2 6 -0.01 0.11 -0.14 0.05 -0.00 -0.00 -0.02 0.06 0.18 3 6 -0.02 0.25 -0.04 0.01 -0.00 -0.00 -0.00 0.13 -0.00 4 1 -0.05 0.44 -0.02 -0.02 -0.05 0.03 0.03 -0.22 -0.02 5 1 -0.03 0.36 -0.03 -0.02 0.08 -0.04 -0.01 -0.08 -0.11 6 1 0.01 0.11 0.15 -0.03 -0.03 0.01 -0.03 0.43 -0.39 7 1 -0.02 0.23 -0.14 0.06 -0.01 -0.00 0.03 -0.07 0.18 8 6 0.02 -0.22 0.03 -0.03 0.00 -0.00 0.01 -0.12 0.00 9 1 0.04 -0.37 0.03 0.18 -0.28 0.26 0.01 0.16 0.06 10 1 0.04 -0.36 0.02 0.15 0.31 -0.25 -0.03 0.20 0.03 11 1 0.02 -0.09 -0.17 0.17 0.03 -0.00 0.03 -0.41 0.43 12 1 0.00 -0.18 0.08 0.23 -0.09 0.49 0.04 0.01 -0.11 13 1 0.02 -0.19 0.08 0.26 0.16 -0.43 -0.01 0.03 -0.16 14 35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 7 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 955.9950 1003.6086 1009.9240 Red. masses -- 1.0450 1.2790 1.3402 Frc consts -- 0.5627 0.7590 0.8054 IR Inten -- 33.6412 12.1963 65.6156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.08 0.00 -0.04 -0.02 0.03 2 6 0.02 0.01 0.00 0.01 0.02 -0.01 -0.04 -0.06 0.04 3 6 -0.02 -0.01 -0.00 -0.02 -0.07 -0.04 0.12 0.03 -0.05 4 1 0.03 0.09 -0.05 -0.02 0.31 -0.05 -0.19 -0.18 0.24 5 1 0.04 -0.08 0.08 0.04 0.06 0.14 -0.12 0.61 -0.32 6 1 0.08 -0.01 0.04 0.07 -0.30 0.29 -0.25 -0.20 0.10 7 1 0.97 0.13 -0.03 -0.16 0.30 -0.00 0.16 -0.02 0.03 8 6 0.01 -0.01 0.00 0.00 -0.11 -0.01 0.03 0.01 -0.03 9 1 -0.01 0.03 -0.02 0.03 0.15 0.07 -0.06 0.22 -0.13 10 1 -0.01 -0.02 0.03 -0.05 0.20 0.02 -0.06 -0.03 0.09 11 1 -0.01 -0.03 0.03 0.03 -0.35 0.36 -0.09 -0.07 0.07 12 1 -0.00 0.02 -0.01 -0.04 0.29 -0.03 -0.02 0.29 0.11 13 1 -0.00 0.02 0.01 -0.04 0.38 0.01 0.03 -0.13 -0.03 14 35 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 7 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 20 21 A A A Frequencies -- 1039.4335 1103.2891 1107.5832 Red. masses -- 2.5225 1.4693 2.0110 Frc consts -- 1.6057 1.0537 1.4535 IR Inten -- 7.3232 86.2401 13.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.20 -0.11 0.14 0.03 -0.00 -0.00 -0.12 -0.00 2 6 -0.01 0.09 -0.13 -0.09 -0.01 -0.00 -0.03 0.21 -0.05 3 6 0.06 -0.07 0.11 0.06 -0.01 0.00 0.04 -0.11 0.11 4 1 -0.02 -0.51 0.19 -0.08 -0.14 0.14 -0.01 -0.33 0.17 5 1 -0.08 -0.05 -0.16 -0.06 0.21 -0.16 -0.05 -0.05 -0.05 6 1 -0.14 0.03 -0.10 -0.14 -0.08 0.02 -0.08 -0.11 0.07 7 1 0.05 -0.17 -0.15 0.13 0.02 -0.01 -0.06 0.71 -0.04 8 6 0.03 -0.12 0.16 -0.10 -0.01 0.01 0.01 0.02 -0.08 9 1 -0.02 -0.26 0.06 0.12 -0.31 0.28 -0.01 0.18 -0.08 10 1 0.01 -0.43 0.21 0.10 0.25 -0.25 -0.03 0.14 -0.04 11 1 -0.05 -0.01 -0.05 0.20 0.04 -0.01 -0.02 -0.08 0.07 12 1 -0.02 0.31 -0.06 -0.04 -0.35 -0.32 0.05 -0.23 0.05 13 1 0.04 0.05 -0.19 -0.14 0.33 0.27 0.02 -0.32 -0.01 14 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 7 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 1178.2692 1299.9319 1320.4522 Red. masses -- 1.9510 1.1537 1.3401 Frc consts -- 1.5959 1.1486 1.3767 IR Inten -- 10.0112 19.5377 6.6272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.19 0.05 -0.00 -0.00 0.01 -0.09 -0.03 2 6 0.01 -0.04 -0.16 0.03 0.00 0.00 0.01 -0.11 -0.03 3 6 -0.01 0.05 0.09 -0.01 -0.00 -0.00 -0.00 0.03 0.06 4 1 0.09 -0.33 0.01 0.02 0.00 -0.03 0.10 -0.03 -0.05 5 1 -0.04 -0.24 -0.10 0.01 -0.01 0.03 -0.08 -0.01 -0.14 6 1 -0.03 0.31 -0.25 0.05 0.01 0.00 -0.02 0.22 -0.19 7 1 0.07 -0.31 -0.18 0.00 0.02 0.00 -0.05 0.62 -0.02 8 6 -0.00 -0.04 -0.10 -0.10 -0.01 -0.00 -0.00 0.02 0.05 9 1 0.03 0.31 -0.00 0.06 -0.18 0.20 -0.05 -0.05 -0.05 10 1 -0.07 0.34 -0.05 0.06 0.18 -0.21 0.06 -0.05 -0.03 11 1 0.03 -0.26 0.25 0.14 0.03 -0.01 -0.01 0.17 -0.16 12 1 -0.08 0.13 0.08 -0.07 0.64 -0.09 -0.02 0.41 0.01 13 1 0.01 0.16 0.16 0.03 -0.61 0.09 -0.07 0.46 0.00 14 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 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 -- 1412.5894 1421.5769 1442.6692 Red. masses -- 1.2585 1.2735 1.6601 Frc consts -- 1.4796 1.5163 2.0358 IR Inten -- 1.5724 17.1802 11.2438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.00 -0.01 0.05 -0.00 -0.02 0.14 -0.00 2 6 0.00 -0.06 0.00 -0.00 -0.00 0.01 0.01 -0.15 0.01 3 6 -0.01 -0.06 0.06 -0.00 -0.05 0.03 0.01 0.11 -0.03 4 1 0.23 0.33 -0.19 0.12 0.23 -0.11 -0.12 -0.31 0.11 5 1 -0.21 0.32 -0.26 -0.12 0.23 -0.12 0.14 -0.36 0.09 6 1 0.06 0.24 -0.28 0.06 0.12 -0.16 -0.12 -0.09 0.18 7 1 -0.01 0.20 0.00 0.00 -0.01 0.01 -0.05 0.55 0.02 8 6 -0.00 0.04 -0.06 0.01 -0.11 0.07 0.00 -0.04 -0.00 9 1 0.15 -0.19 0.16 -0.20 0.43 -0.18 0.03 0.10 0.05 10 1 -0.13 -0.21 0.14 0.13 0.46 -0.15 -0.05 0.10 0.05 11 1 0.01 -0.19 0.27 -0.01 0.22 -0.41 -0.01 -0.01 -0.04 12 1 0.02 -0.23 0.00 -0.00 -0.15 -0.04 -0.01 -0.34 -0.07 13 1 0.03 -0.25 0.00 0.04 -0.15 -0.04 0.09 -0.37 -0.08 14 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 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 -- 1484.1772 1498.8987 1507.8641 Red. masses -- 1.0775 1.0478 1.0529 Frc consts -- 1.3985 1.3870 1.4105 IR Inten -- 10.8786 1.5501 13.0697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.00 0.00 0.01 0.00 0.01 -0.01 2 6 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.03 3 6 -0.01 0.02 0.00 -0.05 0.02 -0.01 0.00 -0.04 -0.03 4 1 0.10 -0.07 -0.09 0.19 -0.51 -0.20 -0.40 0.01 0.37 5 1 -0.04 -0.04 -0.10 -0.05 0.38 0.10 0.20 0.28 0.54 6 1 0.02 -0.06 0.11 0.66 0.02 0.24 0.16 0.29 -0.35 7 1 0.00 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.09 -0.03 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 9 1 -0.04 0.02 -0.06 0.01 -0.01 0.00 0.02 -0.00 0.02 10 1 0.05 0.01 -0.06 -0.01 0.01 0.02 -0.03 0.02 0.03 11 1 0.01 -0.03 0.02 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 12 1 0.39 -0.01 0.55 -0.03 -0.03 -0.06 0.08 -0.01 0.12 13 1 -0.46 -0.08 0.51 0.03 0.04 -0.04 -0.10 -0.02 0.11 14 35 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1515.4869 1531.7447 2186.9815 Red. masses -- 1.0396 1.0536 12.7685 Frc consts -- 1.4068 1.4564 35.9815 IR Inten -- 4.4092 4.6111 1.1057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 1 -0.01 -0.02 0.01 0.02 0.00 -0.02 -0.00 0.00 -0.00 5 1 0.01 0.02 0.02 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 6 1 0.03 0.01 -0.01 -0.01 -0.03 0.03 0.00 0.00 0.00 7 1 -0.01 0.01 -0.00 0.00 -0.04 0.00 -0.07 -0.00 0.01 8 6 -0.05 -0.01 -0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 9 1 -0.01 0.48 0.12 0.33 0.20 0.52 0.00 0.00 0.00 10 1 0.12 -0.46 -0.15 -0.41 0.10 0.47 -0.00 -0.01 0.00 11 1 0.70 0.06 0.05 0.02 0.20 -0.34 0.00 0.00 -0.00 12 1 -0.01 -0.04 0.02 0.04 0.07 0.04 -0.01 -0.01 -0.01 13 1 0.01 0.02 -0.03 -0.06 0.06 0.04 -0.00 -0.00 -0.00 14 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.72 0.06 0.24 16 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.61 -0.05 -0.20 34 35 36 A A A Frequencies -- 3052.3331 3067.8508 3076.8090 Red. masses -- 1.0346 1.0606 1.0359 Frc consts -- 5.6790 5.8811 5.7781 IR Inten -- 37.6918 15.7183 19.4929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.00 0.00 0.01 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.03 4 1 -0.01 0.00 -0.01 -0.07 -0.01 -0.07 -0.43 -0.03 -0.45 5 1 0.01 0.00 -0.00 0.08 0.01 -0.04 0.50 0.09 -0.22 6 1 -0.00 0.01 0.01 -0.02 0.06 0.05 -0.12 0.39 0.33 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 8 6 0.01 -0.04 0.03 0.00 0.01 0.01 0.00 -0.00 -0.00 9 1 0.46 0.04 -0.29 0.03 0.00 -0.02 -0.01 -0.00 0.01 10 1 -0.46 -0.05 -0.37 -0.05 -0.00 -0.03 0.02 0.00 0.01 11 1 -0.06 0.48 0.34 0.01 -0.07 -0.05 -0.00 0.01 0.01 12 1 0.01 -0.00 -0.00 -0.54 -0.06 0.33 0.08 0.01 -0.05 13 1 -0.00 -0.00 0.00 0.57 0.06 0.47 -0.09 -0.01 -0.07 14 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3096.0562 3121.7919 3129.2134 Red. masses -- 1.1004 1.1027 1.1031 Frc consts -- 6.2146 6.3315 6.3640 IR Inten -- 27.0838 49.9267 42.9632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 1 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 5 1 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.03 0.00 0.00 -0.02 -0.05 -0.07 -0.09 0.01 0.02 9 1 -0.17 -0.01 0.11 -0.15 -0.03 0.08 0.66 0.07 -0.43 10 1 -0.15 -0.02 -0.12 0.47 0.03 0.37 0.37 0.03 0.31 11 1 0.01 -0.01 -0.01 -0.09 0.63 0.42 0.01 -0.19 -0.13 12 1 0.61 0.06 -0.40 -0.00 -0.00 0.00 0.18 0.02 -0.12 13 1 0.46 0.05 0.40 0.11 0.01 0.10 0.11 0.01 0.10 14 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 3142.5520 3158.2718 3361.3787 Red. masses -- 1.1008 1.1042 1.0920 Frc consts -- 6.4051 6.4896 7.2697 IR Inten -- 47.5506 25.3035 1.7492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 3 6 -0.09 -0.02 -0.02 0.03 -0.05 -0.07 -0.00 -0.00 -0.00 4 1 0.48 0.03 0.52 0.21 0.01 0.20 0.01 -0.00 0.01 5 1 0.61 0.11 -0.29 -0.41 -0.08 0.17 -0.00 -0.00 0.00 6 1 -0.04 0.09 0.07 -0.18 0.63 0.51 -0.00 0.02 0.01 7 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.04 -0.01 1.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 0.03 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 13 1 0.03 0.00 0.02 -0.00 0.00 -0.00 0.01 0.00 0.01 14 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 35 and mass 78.91834 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 7 and mass 14.00307 Molecular mass: 161.99184 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 698.527433 2481.932305 2821.079368 X 0.999987 -0.005031 0.000957 Y 0.005058 0.999515 -0.030742 Z -0.000801 0.030746 0.999527 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12400 0.03490 0.03070 Rotational constants (GHZ): 2.58364 0.72715 0.63973 1 imaginary frequencies ignored. Zero-point vibrational energy 337165.6 (Joules/Mol) 80.58452 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.51 84.04 156.51 201.65 220.27 (Kelvin) 245.53 280.98 335.90 428.45 447.88 514.72 640.50 1107.38 1222.47 1375.46 1443.97 1453.06 1495.51 1587.39 1593.57 1695.27 1870.31 1899.84 2032.40 2045.33 2075.68 2135.40 2156.58 2169.48 2180.45 2203.84 3146.58 4391.63 4413.95 4426.84 4454.53 4491.56 4502.24 4521.43 4544.05 4836.27 Zero-point correction= 0.128420 (Hartree/Particle) Thermal correction to Energy= 0.138486 Thermal correction to Enthalpy= 0.139430 Thermal correction to Gibbs Free Energy= 0.091253 Sum of electronic and zero-point Energies= -2822.358887 Sum of electronic and thermal Energies= -2822.348821 Sum of electronic and thermal Enthalpies= -2822.347877 Sum of electronic and thermal Free Energies= -2822.396054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.901 31.941 101.398 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.156 Rotational 0.889 2.981 29.971 Vibrational 85.124 25.979 30.272 Vibration 1 0.596 1.977 4.748 Vibration 2 0.596 1.974 4.510 Vibration 3 0.606 1.942 3.291 Vibration 4 0.615 1.913 2.802 Vibration 5 0.619 1.899 2.633 Vibration 6 0.626 1.879 2.428 Vibration 7 0.636 1.846 2.177 Vibration 8 0.654 1.790 1.852 Vibration 9 0.691 1.678 1.429 Vibration 10 0.700 1.652 1.355 Vibration 11 0.733 1.559 1.132 Vibration 12 0.805 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.106332D-41 -41.973334 -96.647174 Total V=0 0.124604D+18 17.095530 39.363913 Vib (Bot) 0.165742D-55 -55.780568 -128.439504 Vib (Bot) 1 0.399103D+01 0.601085 1.384050 Vib (Bot) 2 0.353598D+01 0.548509 1.262989 Vib (Bot) 3 0.188330D+01 0.274919 0.633024 Vib (Bot) 4 0.145073D+01 0.161588 0.372069 Vib (Bot) 5 0.132324D+01 0.121640 0.280085 Vib (Bot) 6 0.118068D+01 0.072134 0.166095 Vib (Bot) 7 0.102285D+01 0.009812 0.022593 Vib (Bot) 8 0.842363D+00 -0.074501 -0.171544 Vib (Bot) 9 0.639417D+00 -0.194216 -0.447199 Vib (Bot) 10 0.606995D+00 -0.216815 -0.499236 Vib (Bot) 11 0.513109D+00 -0.289790 -0.667266 Vib (Bot) 12 0.386724D+00 -0.412598 -0.950043 Vib (V=0) 0.194221D+04 3.288297 7.571583 Vib (V=0) 1 0.452223D+01 0.655353 1.509006 Vib (V=0) 2 0.407115D+01 0.609717 1.403926 Vib (V=0) 3 0.244854D+01 0.388907 0.895492 Vib (V=0) 4 0.203448D+01 0.308453 0.710240 Vib (V=0) 5 0.191456D+01 0.282068 0.649486 Vib (V=0) 6 0.178219D+01 0.250955 0.577844 Vib (V=0) 7 0.163852D+01 0.214451 0.493792 Vib (V=0) 8 0.147958D+01 0.170138 0.391758 Vib (V=0) 9 0.131170D+01 0.117834 0.271322 Vib (V=0) 10 0.128641D+01 0.109380 0.251856 Vib (V=0) 11 0.121644D+01 0.085089 0.195926 Vib (V=0) 12 0.113210D+01 0.053886 0.124078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.810389D+08 7.908694 18.210440 Rotational 0.791662D+06 5.898540 13.581890 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005204 0.000003926 -0.000004424 2 6 -0.000002897 0.000000628 0.000001985 3 6 -0.000003917 0.000004200 0.000012271 4 1 -0.000002132 0.000001440 0.000001684 5 1 -0.000000397 0.000005154 0.000004760 6 1 -0.000004438 -0.000001311 0.000004326 7 1 0.000001744 -0.000002023 0.000000793 8 6 0.000005863 0.000000190 -0.000010479 9 1 0.000001605 -0.000002057 -0.000006334 10 1 0.000000698 0.000000188 -0.000003676 11 1 0.000003979 0.000001812 -0.000005822 12 1 0.000002806 0.000004002 0.000000261 13 1 0.000001782 0.000002170 -0.000003371 14 35 -0.000002480 -0.000025222 -0.000017948 15 6 0.000073985 0.000002840 0.000039529 16 7 -0.000081403 0.000004063 -0.000013556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081403 RMS 0.000017971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- -0.06469 0.00065 0.00103 0.00134 0.00201 Eigenvalues --- 0.00286 0.00553 0.00979 0.01314 0.01580 Eigenvalues --- 0.01862 0.02202 0.02729 0.03281 0.04676 Eigenvalues --- 0.05002 0.05262 0.05962 0.06613 0.07622 Eigenvalues --- 0.09119 0.10453 0.10707 0.11619 0.12107 Eigenvalues --- 0.13181 0.15284 0.17395 0.18322 0.23618 Eigenvalues --- 0.33591 0.51077 0.59715 0.74974 0.75731 Eigenvalues --- 0.77963 0.80929 0.82519 0.84542 0.87680 Eigenvalues --- 1.01033 2.33602 Eigenvectors required to have negative eigenvalues: X2 X14 X15 X16 X3 1 0.73310 -0.30069 -0.23804 -0.23652 0.16541 X1 Y5 X7 Z12 Y12 1 0.16319 0.15910 -0.15581 -0.13275 -0.12541 Angle between quadratic step and forces= 86.91 degrees. Linear search not attempted -- option 19 set. B after Tr= 0.000070 0.000079 -0.000052 Rot= 1.000000 -0.000022 0.000013 0.000023 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00028 0.00001 0.00000 -0.00004 0.00003 -0.00025 Y1 0.00268 0.00000 0.00000 -0.00030 -0.00022 0.00247 Z1 0.00616 -0.00000 0.00000 0.00010 0.00005 0.00621 X2 0.32653 -0.00000 0.00000 0.00022 0.00022 0.32675 Y2 -2.39618 0.00000 0.00000 -0.00040 -0.00027 -2.39645 Z2 -1.50807 0.00000 0.00000 0.00033 0.00019 -1.50788 X3 0.40641 -0.00000 0.00000 0.00053 0.00039 0.40680 Y3 -4.90036 0.00000 0.00000 -0.00022 -0.00016 -4.90051 Z3 -0.15065 0.00001 0.00000 0.00063 0.00038 -0.15027 X4 1.82985 -0.00000 0.00000 0.00105 0.00086 1.83071 Y4 -4.85152 0.00000 0.00000 -0.00015 -0.00021 -4.85173 Z4 1.34655 0.00000 0.00000 0.00013 -0.00008 1.34647 X5 -1.42680 -0.00000 0.00000 0.00080 0.00061 -1.42619 Y5 -5.27860 0.00001 0.00000 0.00008 0.00019 -5.27841 Z5 0.72195 0.00000 0.00000 0.00130 0.00098 0.72293 X6 0.85914 -0.00000 0.00000 -0.00007 -0.00025 0.85889 Y6 -6.44499 -0.00000 0.00000 -0.00044 -0.00034 -6.44533 Z6 -1.44277 0.00000 0.00000 0.00068 0.00037 -1.44240 X7 0.23577 0.00000 0.00000 0.00002 0.00008 0.23585 Y7 -2.33756 -0.00000 0.00000 -0.00064 -0.00042 -2.33798 Z7 -3.53139 0.00000 0.00000 0.00034 0.00019 -3.53120 X8 -0.16622 0.00001 0.00000 -0.00082 -0.00060 -0.16682 Y8 2.39012 0.00000 0.00000 -0.00048 -0.00033 2.38980 Z8 -1.60656 -0.00001 0.00000 -0.00010 -0.00005 -1.60661 X9 1.55537 0.00000 0.00000 -0.00110 -0.00084 1.55454 Y9 2.61165 -0.00000 0.00000 -0.00024 -0.00011 2.61154 Z9 -2.73308 -0.00001 0.00000 -0.00048 -0.00038 -2.73345 X10 -1.78546 0.00000 0.00000 -0.00107 -0.00082 -1.78628 Y10 2.27722 0.00000 0.00000 -0.00090 -0.00061 2.27661 Z10 -2.89153 -0.00000 0.00000 0.00024 0.00024 -2.89128 X11 -0.39249 0.00000 0.00000 -0.00090 -0.00064 -0.39312 Y11 4.07127 0.00000 0.00000 -0.00042 -0.00030 4.07096 Z11 -0.42009 -0.00001 0.00000 -0.00020 -0.00009 -0.42018 X12 -1.70821 0.00000 0.00000 0.00019 0.00022 -1.70799 Y12 -0.21302 0.00000 0.00000 -0.00055 -0.00044 -0.21346 Z12 1.15520 0.00000 0.00000 0.00040 0.00030 1.15549 X13 1.57721 0.00000 0.00000 0.00013 0.00017 1.57737 Y13 0.13252 0.00000 0.00000 0.00018 0.00013 0.13266 Z13 1.34107 -0.00000 0.00000 -0.00015 -0.00015 1.34092 X14 4.97164 -0.00000 0.00000 -0.00001 0.00003 4.97167 Y14 -2.05157 -0.00003 0.00000 0.00014 0.00009 -2.05147 Z14 -2.39874 -0.00002 0.00000 -0.00033 -0.00034 -2.39908 X15 -4.15258 0.00007 0.00000 0.00013 0.00015 -4.15243 Y15 -2.65405 0.00000 0.00000 -0.00067 -0.00029 -2.65434 Z15 -2.61153 0.00004 0.00000 0.00041 0.00013 -2.61140 X16 -6.25816 -0.00008 0.00000 0.00036 0.00039 -6.25777 Y16 -2.82808 0.00000 0.00000 0.00278 0.00329 -2.82479 Z16 -3.30402 -0.00001 0.00000 -0.00140 -0.00174 -3.30575 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003290 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-1.101595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.292829D+01 0.744297D+01 0.248271D+02 x 0.241192D+01 0.613048D+01 0.204491D+02 y 0.601599D+00 0.152911D+01 0.510057D+01 z 0.154778D+01 0.393405D+01 0.131226D+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 0.120627D+03 0.178751D+02 0.198888D+02 aniso 0.106956D+03 0.158492D+02 0.176346D+02 xx 0.191479D+03 0.283742D+02 0.315706D+02 yx 0.668234D+01 0.990221D+00 0.110177D+01 yy 0.866775D+02 0.128443D+02 0.142912D+02 zx 0.119495D+01 0.177074D+00 0.197021D+00 zy 0.119671D-01 0.177334D-02 0.197310D-02 zz 0.837260D+02 0.124069D+02 0.138045D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00552600 0.00137497 0.00357461 6 1.68900488 -2.05633594 -1.02043477 6 0.89260190 -4.77908929 -0.75162678 1 0.44568790 -5.19676701 1.22219366 1 -0.80382770 -5.12321581 -1.87805935 1 2.37966072 -6.06572778 -1.37903275 1 3.29857067 -1.57360873 -2.15259177 6 0.96621991 2.67258415 -0.49503100 1 2.82706589 2.92884690 0.37305120 1 1.13651696 3.00604478 -2.53111657 1 -0.32297614 4.08860327 0.29109530 1 -1.87796501 -0.25536000 -0.84015371 1 -0.24205684 -0.32125115 2.03514386 35 4.96795589 -2.05248865 2.40558628 6 0.13527953 -1.58453522 -5.34592279 7 -0.44615376 -1.37840033 -7.48198415 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.292829D+01 0.744297D+01 0.248271D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.292829D+01 0.744297D+01 0.248271D+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 0.120627D+03 0.178751D+02 0.198888D+02 aniso 0.106956D+03 0.158492D+02 0.176346D+02 xx 0.115178D+03 0.170676D+02 0.189902D+02 yx -0.329313D+01 -0.487992D+00 -0.542964D+00 yy 0.864482D+02 0.128103D+02 0.142534D+02 zx 0.489862D+02 0.725901D+01 0.807673D+01 zy -0.430188D+01 -0.637473D+00 -0.709284D+00 zz 0.160256D+03 0.237475D+02 0.264227D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C5H9Br1N1(1-)\BESSELMAN\03-A ug-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C5H9NBr(-1)\\-1,1\C,-0.0001488844,0.0014198513,0.0032589192 \C,0.1727913273,-1.2680013941,-0.7980345044\C,0.215065077,-2.593157779 1,-0.0797188257\H,0.968314594,-2.567313177,0.7125640251\H,-0.755027863 1,-2.7933155342,0.3820379368\H,0.4546374183,-3.4105406357,-0.763480255 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MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 16 minutes 0.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 20.9 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 20:08:01 2020.