Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89335/Gau-16931.inp" -scrdir="/home/scan-user-1/run/89335/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644033.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ ncation_freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.4697 -0.31645 0.13492 H -1.6022 -1.04259 0.93718 H -2.00842 0.60185 0.36938 H -1.82952 -0.73059 -0.80714 C 0.759 -1.26363 -0.32483 H 0.38198 -1.67047 -1.26334 H 1.81834 -1.02447 -0.42003 H 0.60915 -1.98239 0.48101 C 0.19856 1.0052 -1.10838 H -0.35303 1.91328 -0.86428 H 1.26225 1.22667 -1.19761 H -0.17425 0.58075 -2.04075 C 0.51215 0.57488 1.29829 H 0.36433 -0.15819 2.09153 H 1.57338 0.79985 1.19041 H -0.04198 1.48625 1.5237 N 0. 0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469704 -0.316447 0.134921 2 1 0 -1.602200 -1.042592 0.937176 3 1 0 -2.008416 0.601853 0.369375 4 1 0 -1.829518 -0.730593 -0.807139 5 6 0 0.759000 -1.263626 -0.324830 6 1 0 0.381980 -1.670472 -1.263336 7 1 0 1.818340 -1.024466 -0.420025 8 1 0 0.609148 -1.982389 0.481009 9 6 0 0.198555 1.005195 -1.108380 10 1 0 -0.353026 1.913284 -0.864283 11 1 0 1.262246 1.226672 -1.197605 12 1 0 -0.174247 0.580751 -2.040751 13 6 0 0.512148 0.574877 1.298289 14 1 0 0.364325 -0.158186 2.091527 15 1 0 1.573378 0.799853 1.190408 16 1 0 -0.041980 1.486246 1.523703 17 7 0 -0.000004 0.000006 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090162 1.786507 0.000000 4 H 1.090165 1.786519 1.786506 0.000000 5 C 2.464881 2.686407 3.408889 2.686479 0.000000 6 H 2.686492 3.028771 3.680109 2.445856 1.090166 7 H 3.408884 3.680002 4.232272 3.680093 1.090166 8 H 2.686404 2.445683 3.680001 3.028764 1.090162 9 C 2.464878 3.408878 2.686478 2.686408 2.464873 10 H 2.686462 3.680067 2.445829 3.028759 3.408866 11 H 3.408870 4.232245 3.680089 3.679994 2.686369 12 H 2.686396 3.679992 3.028750 2.445679 2.686459 13 C 2.464877 2.686462 2.686420 3.408882 2.464862 14 H 2.686450 2.445797 3.028757 3.680063 2.686363 15 H 3.408889 3.680085 3.680020 4.232276 2.686467 16 H 2.686413 3.028749 2.445709 3.680012 3.408877 17 N 1.509426 2.128933 2.128939 2.128933 1.509424 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786515 1.786512 0.000000 9 C 2.686420 2.686459 3.408871 0.000000 10 H 3.680052 3.680023 4.232240 1.090161 0.000000 11 H 3.028635 2.445709 3.679994 1.090161 1.786517 12 H 2.445765 3.028841 3.680036 1.090160 1.786528 13 C 3.408879 2.686380 2.686441 2.464867 2.686369 14 H 3.680004 3.028613 2.445695 3.408862 3.679999 15 H 3.680054 2.445739 3.028838 2.686397 3.028616 16 H 4.232280 3.680020 3.680028 2.686471 2.445729 17 N 2.128945 2.128927 2.128928 1.509410 2.128903 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686442 3.408865 0.000000 14 H 3.680011 4.232235 1.090165 0.000000 15 H 2.445728 3.680025 1.090166 1.786523 0.000000 16 H 3.028845 3.680047 1.090166 1.786523 1.786506 17 N 2.128902 2.128910 1.509421 2.128915 2.128938 16 17 16 H 0.000000 17 N 2.128936 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466537 -0.335717 0.122213 2 1 0 -1.590530 -1.102547 0.887100 3 1 0 -2.012503 0.564829 0.403981 4 1 0 -1.825378 -0.704941 -0.838707 5 6 0 0.768975 -1.238928 -0.389974 6 1 0 0.392875 -1.601192 -1.346936 7 1 0 1.825942 -0.985997 -0.475454 8 1 0 0.627573 -1.998720 0.378905 9 6 0 0.186790 1.061539 -1.056689 10 1 0 -0.371930 1.951287 -0.765777 11 1 0 1.248277 1.296547 -1.137109 12 1 0 -0.184923 0.681428 -2.008422 13 6 0 0.510771 0.513106 1.324450 14 1 0 0.371487 -0.260313 2.080018 15 1 0 1.569716 0.752528 1.225581 16 1 0 -0.050575 1.407050 1.596876 17 7 0 -0.000004 0.000006 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174869 4.6174556 4.6174440 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906096227 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272954 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 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=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.61D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.81D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.07D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.99D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.93D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.22D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.91D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 266 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86859 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03762 3.20524 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32454 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928709 0.390122 0.390121 0.390121 -0.045924 -0.002989 2 H 0.390122 0.499894 -0.023037 -0.023036 -0.002990 -0.000389 3 H 0.390121 -0.023037 0.499895 -0.023037 0.003862 0.000010 4 H 0.390121 -0.023036 -0.023037 0.499896 -0.002989 0.003155 5 C -0.045924 -0.002990 0.003862 -0.002989 4.928706 0.390121 6 H -0.002989 -0.000389 0.000010 0.003155 0.390121 0.499896 7 H 0.003862 0.000010 -0.000192 0.000010 0.390122 -0.023037 8 H -0.002990 0.003156 0.000010 -0.000389 0.390123 -0.023036 9 C -0.045925 0.003862 -0.002989 -0.002990 -0.045924 -0.002989 10 H -0.002990 0.000010 0.003155 -0.000389 0.003863 0.000010 11 H 0.003863 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003156 -0.002990 0.003155 13 C -0.045925 -0.002989 -0.002990 0.003862 -0.045931 0.003862 14 H -0.002990 0.003155 -0.000389 0.000010 -0.002990 0.000010 15 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 16 H -0.002990 -0.000389 0.003156 0.000010 0.003862 -0.000192 17 N 0.240688 -0.028838 -0.028837 -0.028838 0.240685 -0.028838 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045925 -0.002990 0.003863 -0.002990 2 H 0.000010 0.003156 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002989 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 5 C 0.390122 0.390123 -0.045924 0.003863 -0.002990 -0.002990 6 H -0.023037 -0.023036 -0.002989 0.000010 -0.000389 0.003155 7 H 0.499900 -0.023037 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023037 0.499897 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928699 0.390123 0.390123 0.390123 10 H 0.000010 -0.000192 0.390123 0.499896 -0.023036 -0.023035 11 H 0.003156 0.000010 0.390123 -0.023036 0.499899 -0.023037 12 H -0.000389 0.000010 0.390123 -0.023035 -0.023037 0.499895 13 C -0.002990 -0.002990 -0.045926 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003156 0.003862 0.000010 0.000010 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 16 H 0.000010 0.000010 -0.002990 0.003156 -0.000389 0.000010 17 N -0.028838 -0.028838 0.240685 -0.028840 -0.028840 -0.028840 13 14 15 16 17 1 C -0.045925 -0.002990 0.003862 -0.002990 0.240688 2 H -0.002989 0.003155 0.000010 -0.000389 -0.028838 3 H -0.002990 -0.000389 0.000010 0.003156 -0.028837 4 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 5 C -0.045931 -0.002990 -0.002990 0.003862 0.240685 6 H 0.003862 0.000010 0.000010 -0.000192 -0.028838 7 H -0.002990 -0.000389 0.003156 0.000010 -0.028838 8 H -0.002990 0.003156 -0.000389 0.000010 -0.028838 9 C -0.045926 0.003862 -0.002990 -0.002990 0.240685 10 H -0.002990 0.000010 -0.000389 0.003156 -0.028840 11 H -0.002990 0.000010 0.003156 -0.000389 -0.028840 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028840 13 C 4.928724 0.390122 0.390121 0.390121 0.240689 14 H 0.390122 0.499896 -0.023036 -0.023035 -0.028840 15 H 0.390121 -0.023036 0.499893 -0.023037 -0.028837 16 H 0.390121 -0.023035 -0.023037 0.499893 -0.028837 17 N 0.240689 -0.028840 -0.028837 -0.028837 6.780324 Mulliken charges: 1 1 C -0.195636 2 H 0.181629 3 H 0.181630 4 H 0.181629 5 C -0.195625 6 H 0.181629 7 H 0.181625 8 H 0.181626 9 C -0.195627 10 H 0.181627 11 H 0.181626 12 H 0.181628 13 C -0.195642 14 H 0.181628 15 H 0.181631 16 H 0.181631 17 N -0.397009 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349253 5 C 0.349254 9 C 0.349255 13 C 0.349247 17 N -0.397009 APT charges: 1 1 C 0.190838 2 H 0.049972 3 H 0.049968 4 H 0.049966 5 C 0.190859 6 H 0.049964 7 H 0.049963 8 H 0.049965 9 C 0.190846 10 H 0.049965 11 H 0.049964 12 H 0.049962 13 C 0.190861 14 H 0.049967 15 H 0.049968 16 H 0.049966 17 N -0.362994 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340744 5 C 0.340751 9 C 0.340737 13 C 0.340762 17 N -0.362994 Electronic spatial extent (au): = 447.1191 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8377 ZZ= -25.8378 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9536 YYY= -0.2267 ZZZ= 0.4040 XYY= 0.5067 XXY= -0.4781 XXZ= 0.1270 XZZ= 0.4467 YZZ= 0.7047 YYZ= -0.5309 XYZ= 0.2121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.7345 YYYY= -175.2778 ZZZZ= -172.6256 XXXY= 2.3684 XXXZ= -1.6312 YYYX= -4.6232 YYYZ= -1.4438 ZZZX= 3.8089 ZZZY= 0.0524 XXYY= -58.3352 XXZZ= -60.9871 YYZZ= -55.4420 XXYZ= 1.3926 YYXZ= -2.1777 ZZXY= 2.2549 N-N= 2.130906096227D+02 E-N=-9.116418973265D+02 KE= 2.120121343235D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.537 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 --- -9.0119 -2.9518 -0.0005 -0.0003 0.0003 5.1260 Low frequencies --- 182.4947 288.3339 288.8566 Diagonal vibrational polarizability: 1.4007141 1.4009165 1.4010366 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 -- 182.4945 288.3339 288.8565 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0198 0.0506 0.0508 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.02 2 1 0.03 -0.21 -0.20 -0.04 0.27 0.27 -0.04 0.22 0.21 3 1 0.04 -0.06 0.28 -0.04 0.10 -0.33 -0.05 0.06 -0.34 4 1 -0.07 0.27 -0.08 0.07 -0.32 0.11 0.10 -0.32 0.06 5 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.01 -0.01 6 1 -0.19 -0.16 0.14 -0.02 0.03 -0.03 -0.23 -0.19 0.16 7 1 -0.04 0.06 -0.28 -0.01 -0.02 -0.01 -0.04 0.10 -0.37 8 1 0.23 0.10 0.14 -0.04 -0.02 -0.04 0.31 0.13 0.16 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 10 1 -0.23 -0.10 -0.14 -0.36 -0.15 -0.20 0.18 0.09 0.14 11 1 -0.03 0.21 0.20 -0.05 0.33 0.32 0.03 -0.14 -0.13 12 1 0.26 -0.11 -0.06 0.40 -0.14 -0.09 -0.19 0.12 0.06 13 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 -0.02 0.01 14 1 -0.26 0.10 0.06 0.08 -0.05 -0.02 -0.20 0.04 0.04 15 1 0.07 -0.27 0.08 0.01 0.03 -0.03 0.03 -0.20 0.08 16 1 0.19 0.16 -0.14 -0.01 -0.05 0.05 0.11 0.09 -0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.0936 361.0162 361.0552 Red. masses -- 1.0331 2.3453 2.3451 Frc consts -- 0.0509 0.1801 0.1801 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.02 0.14 0.10 0.03 -0.10 0.14 2 1 -0.02 -0.04 -0.08 -0.06 0.19 0.15 0.22 -0.09 0.18 3 1 0.02 0.01 0.06 0.13 0.22 0.13 -0.02 -0.15 0.20 4 1 -0.02 0.11 -0.05 -0.17 0.16 0.15 -0.06 -0.16 0.20 5 6 -0.01 -0.01 0.01 0.13 0.10 -0.06 -0.08 0.00 -0.16 6 1 -0.24 -0.21 0.18 0.19 0.12 -0.09 -0.20 0.15 -0.17 7 1 -0.05 0.05 -0.31 0.09 0.27 -0.04 -0.07 -0.05 -0.23 8 1 0.25 0.11 0.18 0.25 0.02 -0.12 -0.05 -0.09 -0.24 9 6 0.03 0.00 0.00 0.00 -0.12 -0.12 0.17 -0.02 0.01 10 1 0.02 0.00 -0.02 0.01 -0.07 -0.27 0.25 0.05 -0.06 11 1 0.03 0.00 0.03 0.00 -0.15 -0.19 0.21 -0.15 0.14 12 1 0.06 -0.01 -0.01 -0.03 -0.28 -0.05 0.25 0.02 -0.03 13 6 -0.01 0.00 0.01 -0.10 -0.12 0.08 -0.13 0.12 0.00 14 1 0.40 -0.17 -0.09 -0.19 -0.21 -0.03 -0.16 0.18 0.07 15 1 -0.12 0.42 -0.11 -0.09 -0.11 0.24 -0.14 0.20 0.10 16 1 -0.32 -0.26 0.22 -0.13 -0.15 0.14 -0.24 0.10 -0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.6585 455.8392 456.0205 Red. masses -- 2.3652 2.3655 2.3659 Frc consts -- 0.2893 0.2896 0.2899 IR Inten -- 0.2442 0.2460 0.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.12 -0.13 0.08 -0.02 -0.15 -0.10 0.03 2 1 0.14 0.10 0.21 -0.34 0.12 -0.02 -0.01 -0.12 0.03 3 1 0.13 0.08 0.22 0.06 0.21 -0.06 -0.25 -0.17 0.06 4 1 -0.27 0.00 0.24 -0.15 0.17 -0.05 -0.12 -0.15 0.04 5 6 0.08 -0.09 0.09 0.13 -0.03 -0.08 0.00 0.15 0.07 6 1 0.22 -0.29 0.11 0.19 0.03 -0.12 0.15 0.06 0.05 7 1 0.08 -0.06 0.19 0.08 0.20 -0.07 -0.03 0.32 0.14 8 1 0.01 0.06 0.23 0.29 -0.14 -0.16 0.09 0.15 0.08 9 6 0.02 0.15 0.01 0.00 -0.08 0.17 0.13 -0.01 -0.02 10 1 0.01 0.08 0.21 0.02 -0.10 0.24 0.25 0.11 -0.16 11 1 0.03 0.17 0.12 0.01 -0.08 0.24 0.19 -0.22 0.16 12 1 0.05 0.36 -0.09 0.04 0.06 0.10 0.24 0.01 -0.07 13 6 -0.10 -0.07 -0.15 0.02 0.10 -0.09 0.09 -0.07 -0.07 14 1 -0.14 -0.09 -0.17 0.13 0.27 0.11 0.19 -0.11 -0.10 15 1 -0.10 -0.04 -0.04 -0.01 0.15 -0.25 0.10 -0.19 -0.28 16 1 -0.14 -0.09 -0.16 0.00 0.14 -0.25 0.26 -0.02 0.12 17 7 0.00 -0.04 -0.14 -0.04 -0.14 0.04 -0.14 0.04 -0.01 10 11 12 A A A Frequencies -- 735.9331 939.7364 939.9553 Red. masses -- 4.0020 2.6888 2.6871 Frc consts -- 1.2770 1.3990 1.3988 IR Inten -- 0.0000 21.8673 21.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.06 -0.02 0.01 -0.03 -0.05 -0.02 -0.06 0.03 2 1 0.24 0.06 -0.03 0.10 0.10 0.09 -0.42 -0.02 0.01 3 1 0.24 0.05 -0.02 0.29 0.10 0.07 0.24 0.13 -0.09 4 1 0.24 0.06 -0.01 -0.39 -0.04 0.09 0.05 0.12 -0.06 5 6 -0.13 0.21 0.07 -0.10 0.13 0.00 -0.09 0.13 0.09 6 1 -0.12 0.20 0.07 0.13 -0.17 0.02 -0.15 0.30 0.04 7 1 -0.13 0.20 0.06 -0.10 0.16 0.14 -0.10 0.14 -0.04 8 1 -0.12 0.21 0.06 -0.10 0.26 0.13 0.08 -0.11 -0.11 9 6 -0.03 -0.18 0.18 -0.01 -0.08 0.00 0.05 0.13 -0.15 10 1 -0.03 -0.18 0.17 -0.02 -0.19 0.31 -0.06 -0.01 0.05 11 1 -0.04 -0.17 0.17 -0.02 0.02 0.14 0.03 0.25 -0.20 12 1 -0.03 -0.17 0.18 0.03 0.29 -0.17 -0.05 0.11 -0.10 13 6 -0.09 -0.09 -0.23 0.09 0.06 0.19 -0.01 -0.08 -0.04 14 1 -0.08 -0.08 -0.22 0.01 0.06 0.18 0.06 0.18 0.24 15 1 -0.09 -0.08 -0.21 0.09 0.12 0.22 -0.05 0.10 -0.05 16 1 -0.08 -0.09 -0.22 -0.04 0.03 0.00 -0.13 -0.06 -0.37 17 7 0.00 0.00 0.00 0.00 -0.12 -0.20 0.08 -0.19 0.12 13 14 15 A A A Frequencies -- 939.9920 1076.6816 1076.7580 Red. masses -- 2.6861 1.1939 1.1939 Frc consts -- 1.3984 0.8155 0.8156 IR Inten -- 21.8441 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.05 -0.01 0.01 0.00 0.07 0.01 -0.05 0.02 2 1 0.09 0.05 -0.04 -0.30 -0.12 -0.10 -0.29 0.01 0.03 3 1 0.18 0.02 -0.03 -0.12 0.00 -0.16 0.22 0.11 -0.08 4 1 0.18 0.06 0.00 0.38 0.12 -0.11 0.00 0.12 -0.04 5 6 -0.02 -0.09 -0.01 -0.01 -0.01 0.00 0.03 0.04 -0.06 6 1 0.18 -0.10 -0.09 0.05 -0.01 -0.02 0.01 -0.26 0.05 7 1 -0.11 0.33 0.08 -0.04 0.09 0.03 0.11 -0.26 0.09 8 1 0.23 -0.18 -0.06 0.06 -0.03 -0.01 -0.26 0.33 0.17 9 6 -0.04 0.08 -0.08 -0.05 -0.03 -0.04 -0.06 0.05 0.04 10 1 0.12 0.20 -0.15 0.12 0.02 0.12 0.12 0.28 -0.34 11 1 0.04 -0.21 0.22 0.00 -0.15 0.29 0.03 -0.30 0.10 12 1 0.13 0.16 -0.18 0.12 0.27 -0.23 0.13 -0.20 0.06 13 6 -0.03 0.01 0.08 0.06 0.04 -0.04 0.01 -0.03 0.01 14 1 0.19 0.09 0.21 -0.24 -0.14 -0.27 0.01 0.10 0.15 15 1 -0.05 -0.10 -0.34 0.10 0.06 0.41 -0.01 0.09 0.01 16 1 0.15 0.11 0.12 -0.14 -0.11 0.05 -0.07 -0.02 -0.19 17 7 -0.22 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.7962 1183.6483 1183.6834 Red. masses -- 1.1940 1.3055 1.3053 Frc consts -- 0.8157 1.0776 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 0.02 -0.08 0.01 0.00 -0.02 -0.08 2 1 -0.19 0.07 0.09 -0.31 0.02 0.06 0.20 0.12 0.09 3 1 0.35 0.14 -0.01 0.31 0.13 -0.08 0.16 0.02 0.13 4 1 -0.22 0.09 0.01 -0.07 0.14 -0.04 -0.35 -0.08 0.07 5 6 0.06 0.02 0.04 -0.07 -0.03 -0.03 -0.02 -0.03 0.07 6 1 -0.29 0.28 0.09 0.23 -0.19 -0.09 -0.04 0.25 -0.03 7 1 0.12 -0.31 -0.20 -0.13 0.28 0.15 -0.08 0.17 -0.10 8 1 -0.13 -0.09 -0.10 0.15 0.03 0.06 0.19 -0.29 -0.14 9 6 -0.03 -0.02 -0.02 0.06 0.03 0.04 -0.05 0.05 0.04 10 1 0.07 0.01 0.07 -0.12 -0.03 -0.11 0.08 0.24 -0.27 11 1 0.00 -0.08 0.17 0.01 0.14 -0.28 0.01 -0.24 0.07 12 1 0.07 0.16 -0.13 -0.12 -0.24 0.22 0.11 -0.17 0.06 13 6 -0.05 0.05 0.00 -0.01 0.08 -0.03 0.08 0.00 -0.03 14 1 0.05 -0.15 -0.20 -0.06 -0.17 -0.29 -0.19 -0.01 -0.10 15 1 0.00 -0.20 -0.14 0.05 -0.13 0.08 0.08 0.13 0.33 16 1 0.18 0.09 0.36 0.06 0.02 0.31 -0.18 -0.13 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.5404 1305.6674 1305.7091 Red. masses -- 2.0666 2.0676 2.0676 Frc consts -- 2.0753 2.0767 2.0768 IR Inten -- 1.0862 1.0863 1.0859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.07 0.07 -0.01 0.01 0.00 -0.07 0.08 2 1 0.05 -0.20 -0.20 -0.16 0.01 0.00 -0.33 -0.09 0.00 3 1 -0.34 -0.07 -0.10 0.04 0.00 -0.08 0.12 0.11 -0.25 4 1 0.34 -0.09 0.00 -0.02 0.09 0.00 0.16 0.25 -0.10 5 6 0.01 0.06 0.06 0.10 0.01 0.02 -0.02 -0.06 0.09 6 1 -0.11 0.13 0.07 -0.26 0.11 0.12 0.04 0.30 -0.07 7 1 0.04 -0.13 -0.17 0.14 -0.22 -0.14 -0.10 0.20 -0.20 8 1 -0.07 -0.12 -0.13 -0.25 -0.01 -0.07 0.17 -0.29 -0.11 9 6 0.00 0.08 0.07 0.11 -0.01 0.01 -0.01 -0.04 0.05 10 1 -0.08 0.15 -0.30 -0.23 -0.22 0.03 0.01 0.01 -0.07 11 1 0.03 -0.19 -0.21 0.02 0.28 -0.25 -0.03 0.02 -0.06 12 1 0.07 -0.30 0.19 -0.26 -0.03 0.16 0.02 0.02 0.02 13 6 -0.01 0.07 0.04 0.10 -0.01 0.00 -0.02 -0.07 0.07 14 1 0.05 -0.14 -0.16 -0.27 0.05 -0.01 0.12 0.11 0.28 15 1 0.03 -0.18 -0.06 0.08 0.19 0.25 -0.10 0.15 -0.24 16 1 0.03 0.06 0.18 -0.23 -0.17 -0.16 0.08 0.09 -0.27 17 7 0.01 -0.17 -0.14 -0.22 0.01 -0.02 0.02 0.14 -0.17 22 23 24 A A A Frequencies -- 1454.7564 1454.8125 1454.9830 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4273 1.4273 1.4277 IR Inten -- 5.4123 5.4185 5.4018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.00 2 1 0.45 -0.02 0.08 -0.11 -0.01 -0.02 -0.15 -0.01 -0.05 3 1 0.38 0.25 0.00 -0.08 -0.05 -0.03 -0.15 -0.09 0.00 4 1 0.42 0.05 -0.19 -0.08 0.01 0.03 -0.13 -0.04 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.07 -0.02 6 1 -0.01 -0.01 0.01 0.04 -0.01 0.00 -0.33 0.37 -0.03 7 1 0.01 -0.02 -0.01 0.00 -0.03 -0.04 -0.08 0.47 0.12 8 1 -0.02 -0.01 -0.02 0.03 -0.04 -0.03 -0.29 0.30 0.27 9 6 0.00 -0.01 0.02 0.01 0.06 -0.06 -0.01 -0.01 0.02 10 1 0.02 0.04 -0.12 -0.16 -0.20 0.38 0.04 0.07 -0.12 11 1 -0.03 0.09 -0.11 0.11 -0.31 0.32 -0.03 0.06 -0.10 12 1 0.01 0.11 -0.04 -0.12 -0.41 0.19 0.05 0.10 -0.05 13 6 -0.02 -0.02 -0.05 -0.02 -0.02 -0.05 -0.02 -0.01 -0.03 14 1 0.11 0.20 0.21 0.14 0.21 0.22 0.10 0.12 0.12 15 1 0.00 0.09 0.32 -0.01 0.10 0.30 0.00 0.03 0.19 16 1 0.16 0.00 0.27 0.19 0.02 0.25 0.12 0.01 0.18 17 7 -0.03 -0.02 -0.01 0.00 0.02 -0.03 0.02 -0.03 -0.01 25 26 27 A A A Frequencies -- 1486.7098 1486.8165 1486.8267 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3593 1.3595 1.3595 IR Inten -- 0.0000 0.0001 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.03 2 1 0.20 0.09 0.15 -0.05 0.21 0.20 -0.11 0.22 0.19 3 1 -0.18 -0.04 -0.28 -0.07 -0.11 0.17 -0.04 -0.12 0.27 4 1 -0.14 0.40 -0.10 0.10 0.11 -0.10 0.16 0.03 -0.09 5 6 0.02 0.01 0.00 0.01 0.01 -0.02 0.02 0.00 0.03 6 1 -0.15 -0.22 0.15 -0.25 -0.14 0.15 0.16 -0.14 0.01 7 1 -0.02 0.17 0.07 0.02 0.06 0.27 -0.06 0.17 -0.33 8 1 -0.16 -0.15 -0.19 0.05 -0.12 -0.14 -0.34 -0.05 -0.09 9 6 -0.03 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 -0.01 10 1 0.26 0.09 0.26 -0.26 -0.15 0.03 0.00 0.03 -0.13 11 1 -0.07 0.16 -0.14 0.05 -0.31 -0.27 0.01 0.06 0.18 12 1 0.28 -0.23 -0.03 0.20 0.12 -0.11 -0.21 0.05 0.06 13 6 0.00 0.02 -0.01 -0.01 -0.02 0.01 -0.03 0.02 0.01 14 1 0.09 0.06 0.07 0.01 -0.17 -0.14 0.40 -0.13 -0.07 15 1 0.05 -0.21 0.02 -0.07 0.30 0.07 0.05 -0.21 0.25 16 1 -0.16 -0.10 0.02 0.28 0.21 -0.13 -0.02 0.09 -0.25 17 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 -- 1501.7110 1501.7570 1512.0229 Red. masses -- 1.0344 1.0343 1.1773 Frc consts -- 1.3743 1.3744 1.5858 IR Inten -- 0.0002 0.0005 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.02 0.06 0.01 -0.01 2 1 0.01 -0.25 -0.25 0.20 -0.04 0.00 -0.28 0.01 -0.06 3 1 0.14 0.13 -0.12 -0.11 0.03 -0.32 -0.24 -0.16 0.00 4 1 -0.09 -0.22 0.13 -0.18 0.25 -0.02 -0.25 -0.03 0.13 5 6 0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.03 0.05 0.02 6 1 -0.22 -0.22 0.17 -0.17 0.12 0.01 0.20 -0.21 0.02 7 1 -0.01 0.15 0.17 0.05 -0.15 0.30 0.04 -0.27 -0.07 8 1 -0.08 -0.17 -0.19 0.30 0.02 0.07 0.17 -0.17 -0.16 9 6 0.00 -0.02 -0.02 0.02 0.00 0.00 -0.01 -0.04 0.04 10 1 0.23 0.14 -0.03 -0.18 -0.04 -0.24 0.10 0.12 -0.24 11 1 -0.04 0.27 0.22 0.05 -0.10 0.18 -0.07 0.19 -0.20 12 1 -0.17 -0.12 0.10 -0.28 0.19 0.04 0.08 0.25 -0.11 13 6 -0.01 -0.02 0.01 -0.02 0.02 0.00 -0.02 -0.02 -0.05 14 1 0.04 -0.17 -0.15 0.33 -0.07 -0.02 0.12 0.18 0.19 15 1 -0.06 0.25 0.09 0.06 -0.22 0.20 -0.01 0.08 0.28 16 1 0.25 0.20 -0.14 -0.08 0.02 -0.19 0.16 0.01 0.24 17 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 -- 1531.8113 1531.8294 1531.9347 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4627 1.4628 1.4630 IR Inten -- 53.4034 53.4126 53.3979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 2 1 -0.08 -0.26 -0.28 -0.21 0.08 0.04 -0.17 0.12 0.08 3 1 0.23 0.16 -0.02 0.06 -0.05 0.29 0.04 -0.07 0.27 4 1 -0.05 -0.34 0.16 0.18 -0.16 -0.01 0.19 -0.10 -0.04 5 6 0.01 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.02 6 1 -0.01 -0.08 0.03 -0.32 -0.16 0.18 -0.10 0.25 -0.07 7 1 -0.01 0.06 -0.01 0.01 0.11 0.34 0.07 -0.25 0.23 8 1 -0.06 -0.05 -0.06 0.08 -0.19 -0.19 0.36 0.09 0.15 9 6 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.16 -0.14 0.16 -0.04 0.01 -0.14 0.30 0.12 0.22 11 1 0.02 -0.22 -0.30 0.02 0.00 0.16 -0.07 0.27 -0.06 12 1 0.29 0.05 -0.13 -0.19 0.06 0.05 0.16 -0.27 0.04 13 6 -0.01 0.02 -0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 14 1 0.31 0.00 0.04 -0.09 0.22 0.19 0.22 -0.08 -0.04 15 1 0.08 -0.30 0.16 0.05 -0.24 -0.17 0.03 -0.08 0.17 16 1 -0.18 -0.05 -0.17 -0.26 -0.22 0.19 0.00 0.06 -0.16 17 7 -0.01 0.05 0.02 0.03 0.02 -0.04 -0.04 0.00 -0.03 34 35 36 A A A Frequencies -- 3087.2528 3087.2773 3087.3169 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7858 5.7858 5.7860 IR Inten -- 1.0647 1.0642 1.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 2 1 -0.01 -0.05 0.05 0.05 0.34 -0.34 0.01 0.09 -0.09 3 1 -0.03 0.06 0.02 0.23 -0.40 -0.12 0.07 -0.12 -0.04 4 1 -0.03 -0.03 -0.07 0.15 0.16 0.42 0.04 0.05 0.12 5 6 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 6 1 0.11 0.10 0.28 -0.08 -0.07 -0.20 0.11 0.10 0.28 7 1 -0.31 -0.08 0.02 0.20 0.05 -0.02 -0.31 -0.08 0.02 8 1 0.05 0.23 -0.23 -0.03 -0.15 0.16 0.04 0.21 -0.22 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 10 1 0.10 -0.15 -0.05 -0.01 0.01 0.00 -0.24 0.37 0.13 11 1 -0.18 -0.04 0.01 0.01 0.00 0.00 0.45 0.09 -0.03 12 1 0.06 0.06 0.15 -0.01 -0.01 -0.02 -0.16 -0.17 -0.40 13 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 1 -0.06 -0.31 0.30 -0.03 -0.18 0.17 0.00 0.01 0.00 15 1 0.43 0.09 -0.05 0.23 0.05 -0.03 -0.02 0.00 0.00 16 1 -0.23 0.35 0.10 -0.13 0.20 0.06 0.01 -0.02 0.00 17 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 -- 3095.8156 3188.4592 3188.4726 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8304 6.6414 6.6414 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 -0.01 -0.06 0.00 0.01 0.02 2 1 -0.03 -0.20 0.20 -0.03 -0.20 0.19 0.01 0.05 -0.04 3 1 -0.14 0.24 0.07 -0.10 0.17 0.04 0.07 -0.12 -0.03 4 1 -0.09 -0.10 -0.26 0.15 0.16 0.42 -0.07 -0.07 -0.18 5 6 -0.01 0.02 0.01 0.02 0.01 0.00 -0.02 0.00 -0.05 6 1 -0.10 -0.09 -0.25 -0.03 -0.02 -0.07 0.17 0.16 0.42 7 1 0.28 0.07 -0.02 -0.20 -0.05 0.02 0.12 0.03 -0.02 8 1 -0.04 -0.20 0.21 -0.01 -0.08 0.09 -0.05 -0.24 0.25 9 6 0.00 -0.02 0.02 0.02 0.03 0.03 -0.01 0.03 0.03 10 1 -0.15 0.23 0.08 0.09 -0.13 -0.04 0.18 -0.28 -0.09 11 1 0.28 0.06 -0.02 -0.22 -0.04 0.02 0.06 0.02 0.00 12 1 -0.10 -0.10 -0.25 -0.13 -0.14 -0.34 -0.10 -0.10 -0.24 13 6 -0.01 -0.01 -0.02 -0.04 -0.03 0.03 0.03 -0.05 0.01 14 1 -0.04 -0.21 0.20 0.05 0.29 -0.27 0.04 0.21 -0.20 15 1 0.28 0.06 -0.03 0.42 0.09 -0.04 -0.18 -0.05 0.02 16 1 -0.15 0.24 0.07 0.01 -0.03 0.00 -0.25 0.40 0.12 17 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 -- 3188.5712 3189.3811 3189.4360 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6533 6.6535 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.00 0.02 0.04 0.01 -0.04 0.02 2 1 -0.04 -0.30 0.31 0.01 0.08 -0.07 0.04 0.25 -0.26 3 1 0.21 -0.35 -0.11 0.13 -0.23 -0.06 -0.15 0.26 0.09 4 1 0.00 0.01 0.01 -0.12 -0.13 -0.34 -0.01 -0.03 -0.04 5 6 -0.04 -0.03 0.02 0.02 0.02 -0.03 -0.03 -0.01 -0.03 6 1 0.03 0.03 0.09 0.05 0.05 0.11 0.13 0.12 0.34 7 1 0.43 0.11 -0.03 -0.24 -0.06 0.01 0.29 0.08 -0.03 8 1 0.04 0.24 -0.25 -0.05 -0.26 0.27 -0.02 -0.06 0.05 9 6 0.05 -0.01 0.00 0.02 -0.03 -0.03 0.04 0.01 0.02 10 1 -0.15 0.25 0.09 -0.21 0.33 0.11 -0.02 0.05 0.02 11 1 -0.40 -0.09 0.03 -0.16 -0.04 0.00 -0.38 -0.08 0.03 12 1 -0.03 -0.04 -0.09 0.09 0.09 0.21 -0.11 -0.12 -0.29 13 6 0.01 -0.01 0.00 -0.04 -0.01 0.02 -0.02 0.04 -0.01 14 1 0.01 0.06 -0.06 0.03 0.20 -0.19 -0.04 -0.21 0.20 15 1 -0.03 -0.01 0.00 0.41 0.09 -0.04 0.09 0.03 -0.01 16 1 -0.06 0.10 0.03 0.07 -0.12 -0.03 0.20 -0.31 -0.09 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.4230 3194.4488 3194.4868 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6662 6.6663 6.6665 IR Inten -- 0.7924 0.7925 0.7934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.01 -0.05 0.01 0.00 0.02 0.00 2 1 -0.03 -0.21 0.20 0.04 0.26 -0.27 -0.01 -0.09 0.10 3 1 -0.10 0.17 0.04 -0.21 0.36 0.11 0.08 -0.14 -0.04 4 1 0.16 0.17 0.44 0.02 0.01 0.05 0.00 0.00 -0.01 5 6 -0.01 0.01 -0.05 -0.03 -0.02 0.02 -0.04 -0.02 -0.01 6 1 0.15 0.14 0.38 -0.01 0.00 0.00 0.08 0.08 0.22 7 1 0.06 0.02 -0.01 0.29 0.07 -0.02 0.38 0.09 -0.03 8 1 -0.05 -0.25 0.26 0.04 0.22 -0.23 0.01 0.08 -0.09 9 6 -0.01 -0.03 -0.03 0.00 -0.02 -0.02 -0.06 0.01 0.00 10 1 -0.16 0.24 0.08 -0.12 0.18 0.06 0.17 -0.27 -0.10 11 1 0.09 0.01 -0.01 0.05 0.01 -0.01 0.48 0.10 -0.03 12 1 0.14 0.14 0.35 0.09 0.09 0.22 0.05 0.06 0.14 13 6 0.02 0.01 -0.01 0.00 -0.05 0.02 -0.05 0.01 0.02 14 1 -0.02 -0.10 0.10 0.06 0.33 -0.32 0.00 0.05 -0.04 15 1 -0.16 -0.03 0.02 0.15 0.02 -0.01 0.43 0.10 -0.05 16 1 -0.02 0.04 0.01 -0.17 0.26 0.08 0.19 -0.30 -0.09 17 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84923 390.85188 390.85286 X 0.99994 0.00329 -0.01029 Y -0.00021 0.95812 0.28637 Z 0.01080 -0.28635 0.95806 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61749 4.61746 4.61744 Zero-point vibrational energy 430833.8 (Joules/Mol) 102.97174 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.57 414.85 415.60 415.94 519.42 (Kelvin) 519.48 655.59 655.85 656.11 1058.84 1352.07 1352.38 1352.44 1549.10 1549.21 1549.27 1703.00 1703.05 1878.38 1878.56 1878.62 2093.07 2093.15 2093.39 2139.04 2139.19 2139.21 2160.62 2160.69 2175.46 2203.93 2203.96 2204.11 4441.86 4441.90 4441.95 4454.18 4587.48 4587.50 4587.64 4588.80 4588.88 4596.06 4596.09 4596.15 Zero-point correction= 0.164096 (Hartree/Particle) Thermal correction to Energy= 0.170745 Thermal correction to Enthalpy= 0.171689 Thermal correction to Gibbs Free Energy= 0.135162 Sum of electronic and zero-point Energies= -214.017177 Sum of electronic and thermal Energies= -214.010528 Sum of electronic and thermal Enthalpies= -214.009584 Sum of electronic and thermal Free Energies= -214.046111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.144 24.854 76.878 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.367 18.892 12.460 Vibration 1 0.630 1.864 2.303 Vibration 2 0.685 1.695 1.484 Vibration 3 0.685 1.694 1.481 Vibration 4 0.686 1.694 1.479 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.675833D-62 -62.170161 -143.152085 Total V=0 0.203498D+14 13.308560 30.644092 Vib (Bot) 0.308191D-74 -74.511180 -171.568333 Vib (Bot) 1 0.109963D+01 0.041248 0.094976 Vib (Bot) 2 0.663837D+00 -0.177939 -0.409719 Vib (Bot) 3 0.662448D+00 -0.178848 -0.411814 Vib (Bot) 4 0.661819D+00 -0.179260 -0.412762 Vib (Bot) 5 0.507364D+00 -0.294681 -0.678527 Vib (Bot) 6 0.507296D+00 -0.294739 -0.678661 Vib (Bot) 7 0.374617D+00 -0.426413 -0.981851 Vib (Bot) 8 0.374413D+00 -0.426649 -0.982396 Vib (Bot) 9 0.374208D+00 -0.426886 -0.982942 Vib (V=0) 0.927984D+01 0.967541 2.227844 Vib (V=0) 1 0.170797D+01 0.232480 0.535305 Vib (V=0) 2 0.133107D+01 0.124201 0.285984 Vib (V=0) 3 0.132996D+01 0.123839 0.285150 Vib (V=0) 4 0.132946D+01 0.123675 0.284773 Vib (V=0) 5 0.121233D+01 0.083622 0.192546 Vib (V=0) 6 0.121228D+01 0.083604 0.192506 Vib (V=0) 7 0.112477D+01 0.051064 0.117579 Vib (V=0) 8 0.112465D+01 0.051017 0.117470 Vib (V=0) 9 0.112453D+01 0.050969 0.117361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874709D+05 4.941864 11.379062 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000928 0.000000522 -0.000001400 2 1 0.000000257 -0.000001035 0.000001180 3 1 0.000001679 0.000001668 0.000000984 4 1 0.000003093 -0.000001266 0.000001086 5 6 0.000005071 0.000007136 0.000001159 6 1 -0.000002677 -0.000002908 0.000000479 7 1 -0.000002700 0.000003170 0.000001974 8 1 -0.000003503 0.000000483 -0.000000545 9 6 -0.000003067 0.000003714 0.000002228 10 1 -0.000002685 0.000002102 -0.000001939 11 1 0.000001623 0.000000545 -0.000002683 12 1 -0.000001182 0.000000945 -0.000004309 13 6 -0.000001934 -0.000000350 -0.000001304 14 1 -0.000000097 0.000001303 0.000000915 15 1 0.000002366 0.000000527 0.000001594 16 1 -0.000000774 0.000000646 0.000003002 17 7 0.000003603 -0.000017199 -0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017199 RMS 0.000003338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00127 0.00336 0.00338 0.00338 0.01072 Eigenvalues --- 0.01072 0.01712 0.01714 0.01715 0.05295 Eigenvalues --- 0.06375 0.06375 0.06376 0.06861 0.06862 Eigenvalues --- 0.06863 0.07900 0.07901 0.10818 0.10818 Eigenvalues --- 0.10819 0.11207 0.11208 0.11208 0.13245 Eigenvalues --- 0.13245 0.19575 0.19575 0.19577 0.23928 Eigenvalues --- 0.42128 0.42140 0.42141 0.61867 0.67059 Eigenvalues --- 0.67073 0.67077 0.77899 0.77901 0.77902 Eigenvalues --- 0.90601 0.90610 0.90613 0.94096 0.94097 Angle between quadratic step and forces= 76.28 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000002 -0.000003 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.77734 0.00000 0.00000 0.00003 0.00003 -2.77730 Y1 -0.59800 0.00000 0.00000 0.00001 0.00000 -0.59799 Z1 0.25496 0.00000 0.00000 0.00000 -0.00001 0.25496 X2 -3.02772 0.00000 0.00000 0.00000 0.00000 -3.02772 Y2 -1.97021 0.00000 0.00000 0.00015 0.00014 -1.97007 Z2 1.77101 0.00000 0.00000 0.00012 0.00012 1.77113 X3 -3.79536 0.00000 0.00000 0.00006 0.00006 -3.79530 Y3 1.13734 0.00000 0.00000 0.00007 0.00006 1.13740 Z3 0.69802 0.00000 0.00000 -0.00017 -0.00017 0.69784 X4 -3.45729 0.00000 0.00000 0.00008 0.00009 -3.45720 Y4 -1.38062 0.00000 0.00000 -0.00017 -0.00017 -1.38079 Z4 -1.52527 0.00000 0.00000 0.00006 0.00006 -1.52522 X5 1.43430 0.00001 0.00000 0.00001 0.00002 1.43432 Y5 -2.38791 0.00001 0.00000 0.00001 0.00000 -2.38790 Z5 -0.61384 0.00000 0.00000 0.00001 0.00001 -0.61383 X6 0.72184 0.00000 0.00000 0.00010 0.00010 0.72194 Y6 -3.15673 0.00000 0.00000 0.00002 0.00002 -3.15672 Z6 -2.38736 0.00000 0.00000 -0.00004 -0.00004 -2.38740 X7 3.43616 0.00000 0.00000 0.00002 0.00003 3.43619 Y7 -1.93596 0.00000 0.00000 0.00000 0.00000 -1.93596 Z7 -0.79373 0.00000 0.00000 0.00019 0.00019 -0.79355 X8 1.15112 0.00000 0.00000 -0.00017 -0.00016 1.15096 Y8 -3.74617 0.00000 0.00000 -0.00002 -0.00002 -3.74619 Z8 0.90898 0.00000 0.00000 -0.00005 -0.00005 0.90892 X9 0.37521 0.00000 0.00000 -0.00004 -0.00004 0.37517 Y9 1.89954 0.00000 0.00000 0.00003 0.00003 1.89957 Z9 -2.09453 0.00000 0.00000 -0.00002 -0.00003 -2.09456 X10 -0.66712 0.00000 0.00000 0.00000 0.00000 -0.66712 Y10 3.61558 0.00000 0.00000 0.00005 0.00004 3.61563 Z10 -1.63326 0.00000 0.00000 0.00004 0.00004 -1.63322 X11 2.38530 0.00000 0.00000 -0.00004 -0.00004 2.38526 Y11 2.31807 0.00000 0.00000 -0.00001 -0.00001 2.31806 Z11 -2.26315 0.00000 0.00000 -0.00015 -0.00016 -2.26330 X12 -0.32928 0.00000 0.00000 -0.00015 -0.00015 -0.32943 Y12 1.09746 0.00000 0.00000 0.00009 0.00009 1.09755 Z12 -3.85646 0.00000 0.00000 -0.00002 -0.00002 -3.85648 X13 0.96782 0.00000 0.00000 0.00001 0.00001 0.96783 Y13 1.08636 0.00000 0.00000 -0.00003 -0.00003 1.08633 Z13 2.45341 0.00000 0.00000 0.00000 0.00000 2.45341 X14 0.68847 0.00000 0.00000 0.00003 0.00003 0.68851 Y14 -0.29893 0.00000 0.00000 -0.00006 -0.00006 -0.29899 Z14 3.95241 0.00000 0.00000 -0.00002 -0.00002 3.95239 X15 2.97325 0.00000 0.00000 0.00001 0.00001 2.97327 Y15 1.51150 0.00000 0.00000 0.00000 0.00001 1.51151 Z15 2.24955 0.00000 0.00000 0.00005 0.00004 2.24959 X16 -0.07933 0.00000 0.00000 -0.00003 -0.00002 -0.07936 Y16 2.80860 0.00000 0.00000 -0.00007 -0.00007 2.80853 Z16 2.87938 0.00000 0.00000 0.00008 0.00007 2.87945 X17 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 Y17 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 Z17 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.513514D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\05- Mar-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine sc f=conver=9\\ncation_freq\\1,1\C,-1.469704,-0.316447,0.134921\H,-1.6022 ,-1.042592,0.937176\H,-2.008416,0.601853,0.369375\H,-1.829518,-0.73059 3,-0.807139\C,0.759,-1.263626,-0.32483\H,0.38198,-1.670472,-1.263336\H ,1.81834,-1.024466,-0.420025\H,0.609148,-1.982389,0.481009\C,0.198555, 1.005195,-1.10838\H,-0.353026,1.913284,-0.864283\H,1.262246,1.226672,- 1.197605\H,-0.174247,0.580751,-2.040751\C,0.512148,0.574877,1.298289\H ,0.364325,-0.158186,2.091527\H,1.573378,0.799853,1.190408\H,-0.04198,1 .486246,1.523703\N,-0.000004,0.000006,-0.000008\\Version=ES64L-G09RevD .01\State=1-A\HF=-214.181273\RMSD=7.963e-10\RMSF=3.338e-06\ZeroPoint=0 .1640959\Thermal=0.170745\Dipole=-0.0000018,-0.0000026,0.0000112\Dipol eDeriv=0.4123842,0.0735586,-0.0313668,0.0735761,0.0865476,-0.0067561,- 0.0313647,-0.0067522,0.0735808,0.0553453,0.0257827,-0.0373535,-0.01043 66,0.0566324,0.05772,0.0036641,0.0632218,0.0379384,0.0580113,-0.016113 7,0.003759,0.0375806,-0.0118609,-0.0265145,0.0133691,-0.0195153,0.1037 541,0.0616953,-0.0013129,0.0300379,-0.0187925,0.0932981,-0.0319665,-0. 0205903,-0.0444816,-0.005095,0.1618365,-0.1517009,-0.0389906,-0.151719 6,0.3233041,0.0649596,-0.0390152,0.0649686,0.0874365,0.0582887,0.00074 05,-0.0672397,0.0284858,0.0729456,-0.0000921,-0.0377554,-0.0373093,0.0 186584,0.005541,-0.0095817,0.0117561,-0.0632995,0.0377045,-0.0045,0.00 21508,-0.0114893,0.1066431,0.082765,-0.0083721,0.0510628,0.0175867,0.0 542828,0.011969,0.0311752,0.0561701,0.0128475,0.0769528,0.0315614,-0.0 348087,0.0315714,0.2305505,-0.1762326,-0.0348069,-0.1762456,0.2650355, 0.0650046,0.0559612,0.0320338,0.0300021,0.0348482,0.0056865,0.0519292, -0.0385464,0.0500421,-0.0148924,-0.0192387,0.0029526,0.016996,0.086767 1,0.0277317,-0.0380724,0.0222262,0.0780161,0.0868516,-0.0331356,-0.038 9484,-0.0434092,0.0327778,-0.0534136,-0.0178185,-0.0036677,0.0302575,0 .1122126,0.0465504,0.105151,0.0465501,0.1230318,0.1180895,0.1051686,0. 1180691,0.3373372,0.0942475,-0.0402655,0.011501,-0.0300044,0.0102458,0 .0579305,-0.0096287,0.0082065,0.0454083,-0.0011592,-0.0244463,0.008004 3,-0.0069692,0.1009361,-0.0183426,0.0586223,-0.0058367,0.050128,0.0478 833,0.0699998,-0.0075614,0.0422615,0.0310173,-0.0261874,-0.0370541,0.0 110338,0.0709966,-0.3629683,0.0000128,0.0000105,0.0000205,-0.3630286,- 0.0000816,0.0000268,-0.000052,-0.3629852\Polar=47.6130872,0.0002075,47 .6126416,0.0000126,0.0004236,47.6125882\PG=C01 [X(C4H12N1)]\NImag=0\\0 .43292784,-0.04438223,0.62953052,0.01893226,0.00406633,0.63734831,-0.0 5224744,-0.01231178,0.01372601,0.06215351,-0.02051091,-0.17527733,0.13 788883,0.02280112,0.18287127,0.02301107,0.13913612,-0.20484871,-0.0236 1089,-0.14981469,0.21360661,-0.11081584,0.10629430,0.02684654,0.003596 08,-0.00374511,-0.00193082,0.12783581,0.11845319,-0.25788447,-0.052480 95,0.00906437,-0.01452162,-0.00641224,-0.12080515,0.26922319,0.0290125 4,-0.05089711,-0.06366395,-0.01282113,0.01977227,0.00713927,-0.0320793 7,0.05539270,0.06163155,-0.07521414,-0.02953209,-0.06805753,0.00238805 ,0.00271463,0.00334133,0.00740515,0.00475773,0.01443474,0.08834343,-0. 03348869,-0.09057971,-0.09131439,0.00826238,0.01033733,0.01874669,-0.0 0964979,-0.00769210,-0.02277957,0.03812588,0.09143864,-0.07951094,-0.0 9414847,-0.26657430,-0.00655990,-0.01022436,-0.01650857,-0.00132622,-0 .00014675,-0.00350544,0.08122024,0.09990198,0.27878323,-0.02843466,0.0 3062368,0.00933093,0.00145869,0.00095109,-0.00051160,-0.00537228,-0.00 178052,0.00034985,0.00128967,0.00096563,0.00048722,0.58414029,0.006679 35,0.00673957,0.00012715,-0.00214356,0.00058462,0.00041232,-0.00366005 ,-0.00007248,0.00050751,-0.00175048,0.00034512,0.00027757,0.09149602,0 .48677043,0.00504604,-0.00298737,-0.00003326,0.00060314,-0.00073095,-0 .00018555,0.00001424,0.00026205,-0.00019628,-0.00166786,0.00066178,0.0 0022676,0.02349521,-0.03915857,0.62901314,0.00153046,0.00079905,0.0012 8142,-0.00013536,-0.00005331,0.00006218,0.00004969,-0.00014045,-0.0001 0842,-0.00049404,0.00038971,-0.00008712,-0.08846784,-0.03929914,-0.092 35162,0.08992969,-0.00190047,0.00043930,-0.00002119,0.00023992,0.00003 436,0.00013190,-0.00008115,-0.00002723,0.00022492,0.00056941,0.0003814 3,0.00014730,-0.03304711,-0.08425745,-0.07994185,0.03385708,0.09483466 ,-0.00088879,0.00031585,-0.00011010,-0.00000241,-0.00008687,-0.0002208 1,0.00019237,0.00020632,0.00026642,0.00059905,-0.00010655,0.00046678,- 0.08569652,-0.08835546,-0.25972967,0.09286610,0.09570931,0.27393605,0. 00028007,0.00330096,0.00052252,0.00014191,-0.00006392,-0.00004906,-0.0 0063426,-0.00025619,0.00012286,0.00021803,-0.00005469,0.00003204,-0.31 186861,-0.06227731,0.02286432,-0.00714785,-0.00238810,0.00174855,0.334 89518,0.00142182,-0.00541208,-0.00110986,0.00005471,-0.00001200,-0.000 33321,0.00186277,0.00088172,-0.00020326,0.00003737,-0.00014459,0.00022 312,-0.07442996,-0.06795872,0.00663589,-0.01041697,-0.00170049,0.00295 291,0.06534719,0.07357434,0.00018662,-0.00135473,-0.00050802,-0.000244 57,-0.00012859,0.00015889,0.00050191,0.00007277,0.00060856,0.00026512, 0.00004591,0.00021534,0.02068635,0.00505148,-0.05256636,-0.02714903,-0 .00532800,0.00505688,-0.02572490,-0.00387228,0.05019663,0.00128453,0.0 0116852,-0.00130668,-0.00050929,0.00031911,0.00046466,0.00002876,-0.00 023218,0.00008256,-0.00014504,0.00000752,-0.00008735,-0.05746562,-0.03 129020,0.03535713,0.00191701,0.00808166,-0.00859600,-0.00080391,-0.020 02323,0.02330946,0.05743005,-0.00193171,0.00043623,0.00069136,0.000631 39,0.00043705,-0.00032538,-0.00008055,0.00013735,-0.00025434,0.0001973 5,0.00002805,-0.00010166,-0.02541357,-0.16419610,0.13015131,0.00205168 ,0.01078224,-0.00918301,-0.00083225,-0.00260453,0.00419947,0.02422255, 0.18250456,-0.00017132,-0.00040328,0.00014473,-0.00012862,-0.00000623, 0.00041686,-0.00018023,-0.00020849,0.00012341,0.00006206,0.00018106,-0 .00020197,0.03085641,0.14017280,-0.21071873,0.00535322,0.01796939,-0.0 1648453,-0.00072113,-0.00054085,-0.00037172,-0.03541622,-0.14467712,0. 21867880,-0.00936025,-0.02621556,0.02808460,-0.00647130,-0.00117743,0. 00038651,0.00083237,-0.00085479,0.00044945,0.00090518,-0.00004944,0.00 085334,0.00331296,0.01283964,-0.01349664,0.00013363,-0.00072318,-0.000 16092,0.00012428,0.00139103,-0.00093613,-0.00211163,0.00321426,0.00072 272,0.63533743,-0.01005064,-0.00789587,0.00872612,0.00008948,0.0003151 4,-0.00061631,0.00210054,0.00097226,-0.00108797,0.00090566,0.00002714, 0.00032277,0.00124324,-0.03158544,0.02296274,-0.00064492,0.00111185,0. 00113868,-0.00148740,0.00166719,0.00030718,0.00230558,-0.00328081,-0.0 0159877,-0.01903517,0.54268767,0.00978318,0.00627731,-0.00445871,-0.00 104899,-0.00080937,0.00051602,-0.00106792,-0.00005352,0.00005526,-0.00 206319,-0.00130940,0.00092915,-0.00461838,0.00323695,0.00654626,0.0006 1826,-0.00224672,0.00061876,0.00043301,-0.00109094,0.00005933,0.001419 34,-0.00314673,-0.00024779,0.02100646,0.10633426,0.52187949,0.00099645 ,-0.00126343,-0.00001749,-0.00002712,0.00006200,-0.00011315,-0.0000046 9,-0.00027516,0.00047466,-0.00004282,-0.00007595,-0.00006809,-0.000196 21,-0.00092081,0.00062881,-0.00008532,0.00007354,0.00013580,0.00037253 ,-0.00016475,0.00011176,0.00074625,-0.00020283,0.00001009,-0.12554933, 0.12164089,0.03421917,0.12756441,0.00169856,0.00022641,-0.00102870,-0. 00020634,0.00036805,0.00004763,-0.00081326,0.00019706,0.00052644,-0.00 009725,-0.00017988,0.00001036,-0.00182939,-0.00118790,0.00384097,-0.00 007274,0.00023370,0.00003152,0.00008341,0.00010437,-0.00000842,0.00082 132,-0.00076763,-0.00030475,0.11577426,-0.23863102,-0.05334151,-0.1272 3164,0.25916890,-0.00150226,-0.00003244,0.00063761,-0.00018771,-0.0000 8171,-0.00005213,0.00038540,0.00005250,0.00013525,0.00026473,-0.000151 06,-0.00009966,0.00132517,0.00229401,-0.00425551,0.00021784,0.00028822 ,0.00014026,-0.00004836,-0.00009215,-0.00018783,-0.00077485,0.00144040 ,0.00087722,0.03871015,-0.06334524,-0.06820309,-0.03887701,0.05461725, 0.07187902,0.00109641,-0.00023054,0.00046431,0.00018706,-0.00006820,0. 00000525,0.00017766,-0.00001239,-0.00021713,0.00009316,0.00020618,-0.0 0002028,0.00046776,0.00077124,-0.00057807,-0.00011711,-0.00006270,0.00 005093,0.00054696,-0.00008300,-0.00009182,0.00028115,-0.00001124,-0.00 000969,-0.32139119,-0.05419672,0.02026488,-0.01208234,-0.00399947,-0.0 0027694,0.33939773,0.00103699,-0.00293335,0.00320701,-0.00149755,0.000 26147,0.00022471,-0.00019218,0.00019174,0.00020522,0.00024359,0.000010 60,0.00001698,-0.00212286,0.00107780,0.00004745,-0.00003262,-0.0001975 5,-0.00005094,0.00060023,-0.00056887,0.00042908,0.00029259,0.00013126, -0.00012640,-0.04601018,-0.05972208,0.00314430,0.02605899,0.00858199,- 0.00176021,0.05751960,0.06386662,-0.00097183,0.00301410,-0.00380274,0. 00162413,0.00044195,0.00040724,-0.00019777,-0.00004297,-0.00008097,0.0 0012125,0.00028652,0.00018496,0.00074075,-0.00135774,0.00031200,-0.000 29490,0.00008639,-0.00000546,-0.00028566,0.00024647,0.00035861,-0.0000 0859,-0.00016998,-0.00012346,0.01098040,0.00190349,-0.05126576,0.00716 919,0.00127763,-0.00028226,-0.02076345,-0.00974317,0.05543440,0.000820 26,0.00037763,0.00131643,-0.00007941,0.00008457,-0.00012803,-0.0000489 4,0.00009050,0.00010763,-0.00000443,-0.00052424,0.00027943,-0.00018907 ,-0.00015477,-0.00051163,0.00036021,0.00046374,-0.00011814,-0.00013194 ,-0.00011677,-0.00022061,-0.00008946,0.00012605,0.00026216,-0.08522577 ,-0.03978128,-0.08497675,0.00678224,0.00592896,0.01530578,-0.00730923, -0.01190846,-0.02680954,0.08436851,0.00130950,0.00073969,0.00030267,0. 00021074,-0.00000348,-0.00001639,-0.00021408,-0.00014048,-0.00018167,- 0.00030298,0.00008984,0.00004832,-0.00005843,0.00173258,0.00144807,0.0 0001248,-0.00055563,0.00012729,0.00008687,-0.00016508,-0.00009844,-0.0 0007566,0.00010240,-0.00012268,-0.04209868,-0.09925531,-0.10421166,-0. 01097472,-0.00741620,-0.02146785,-0.00020815,-0.00187205,-0.00455305,0 .04400415,0.10330584,-0.00162467,-0.00129381,0.00030059,0.00010727,0.0 0013463,0.00037156,0.00014065,0.00003095,-0.00013657,0.00076129,0.0005 8916,0.00029002,0.00030995,-0.00191693,0.00032604,-0.00010149,0.000693 67,0.00052244,-0.00005573,0.00016552,-0.00001957,0.00018285,0.00009448 ,0.00027611,-0.08018910,-0.09296213,-0.24791330,-0.00221630,-0.0020910 2,-0.00314176,0.00142758,0.00127557,0.00539467,0.08796956,0.09853139,0 .27093346,-0.01988862,-0.01635970,-0.03232398,0.00124458,0.00052493,-0 .00080790,0.00099861,-0.00053915,-0.00088613,-0.00589798,-0.00106055,0 .00097680,0.00811509,0.00513563,0.01478683,-0.00222390,0.00365213,0.00 122121,0.00024660,0.00127607,0.00141152,0.00001078,-0.00017318,0.00021 782,0.00282705,0.00367941,0.00048705,-0.00020640,-0.00014450,-0.000417 56,0.00027761,-0.00026233,0.00201679,-0.00031796,-0.00093259,0.0015481 4,0.61407440,-0.00856030,-0.00363089,-0.00776079,0.00000078,-0.0001636 9,-0.00078660,0.00187163,0.00054356,0.00077414,-0.00044867,-0.00018668 ,0.00047850,-0.00725814,-0.01841109,-0.03053606,0.00267988,-0.00418300 ,-0.00059399,-0.00120885,0.00121492,0.00049086,-0.00068242,0.00063431, -0.00097921,0.00825278,0.01130973,0.01909386,0.00024018,0.00030750,0.0 0167223,0.00046321,0.00017958,0.00054151,-0.00057383,-0.00368700,0.004 31939,-0.02809238,0.60751503,-0.00974284,-0.00218181,0.00180121,0.0021 8216,0.00090188,0.00078339,0.00158507,0.00044112,0.00031950,0.00274858 ,0.00091578,0.00044547,0.00161000,-0.01391798,-0.01147076,0.00018810,0 .00070952,0.00076614,-0.00091375,0.00119224,0.00038788,-0.00063963,0.0 0234852,0.00120529,-0.00894603,-0.00307522,-0.03584287,0.00008459,-0.0 0175594,0.00175207,-0.00075880,-0.00140942,0.00139843,0.00080891,0.002 57891,-0.00163424,-0.06345555,-0.07125087,0.47822934,0.00094690,0.0011 4536,-0.00116645,-0.00030534,-0.00055560,-0.00036208,-0.00011597,0.000 10742,-0.00006740,-0.00003513,-0.00003295,0.00023696,-0.00010735,0.000 19521,0.00067511,-0.00017103,0.00015219,-0.00009384,-0.00006081,-0.000 22897,0.00016798,0.00043606,0.00018096,0.00020959,-0.00111349,-0.00127 080,-0.00160972,-0.00001475,-0.00022240,0.00009962,0.00030375,0.000057 24,-0.00025551,0.00072887,0.00045249,-0.00060281,-0.05692641,-0.030057 48,0.03212429,0.05525631,0.00058829,0.00043483,-0.00049358,-0.00006179 ,0.00029677,-0.00004534,-0.00010360,-0.00018832,0.00018877,0.00019922, 0.00008976,-0.00013732,-0.00027313,0.00139873,-0.00100400,-0.00000409, 0.00012204,0.00005724,0.00007715,-0.00013330,0.00004527,-0.00008916,-0 .00013651,-0.00034480,-0.00091198,-0.00126112,-0.00232041,-0.00029809, 0.00019643,-0.00016701,0.00009283,-0.00014607,-0.00012480,0.00004775,0 .00108099,-0.00063460,-0.02772906,-0.18555707,0.14316438,0.03160855,0. 19218699,0.00184229,0.00115849,0.00047996,-0.00069799,-0.00049085,0.00 034768,-0.00019440,-0.00008975,-0.00001739,0.00006500,-0.00024149,0.00 023382,-0.00022224,0.00232327,0.00056648,-0.00007876,-0.00020695,0.000 33763,0.00009203,-0.00014878,-0.00012797,0.00006228,-0.00102975,0.0000 4668,-0.00234988,-0.00406023,-0.00326540,-0.00012250,0.00003086,0.0001 0684,0.00004972,-0.00012774,0.00013105,0.00023135,0.00132798,-0.000954 05,0.02734044,0.13189584,-0.18988152,-0.02769566,-0.14466153,0.2111609 7,0.00087373,-0.00045100,-0.00210349,0.00009022,0.00010180,0.00008507, 0.00025113,-0.00004571,0.00011367,-0.00026546,-0.00019647,0.00009393,0 .00037691,0.00085247,0.00091577,0.00027551,0.00005277,-0.00007312,0.00 064133,-0.00018768,-0.00007179,-0.00005586,-0.00007038,-0.00006366,0.0 0006115,-0.00010210,0.00121235,-0.00017302,0.00000068,-0.00007540,0.00 055342,0.00019990,-0.00051336,0.00035094,0.00012683,-0.00005935,-0.316 05145,-0.05517073,0.03004691,-0.00089373,0.00078980,0.00043529,0.33642 353,0.00016076,-0.00100826,-0.00233732,0.00025112,0.00014832,-0.000098 75,-0.00026361,0.00019714,-0.00002509,-0.00088625,0.00045107,0.0000265 5,-0.00167206,0.00050695,0.00050325,0.00031807,0.00001801,0.00009699,0 .00032840,-0.00022562,-0.00074887,-0.00013089,-0.00017595,0.00002128,0 .00067608,0.00007144,0.00081746,0.00022716,0.00002435,-0.00009734,0.00 007735,0.00047210,0.00022621,-0.00000869,-0.00019076,0.00001124,-0.051 20200,-0.06137983,0.00597267,-0.02089582,-0.00297620,0.00118968,0.0604 5589,0.06137116,-0.00033171,-0.00189988,-0.00550517,-0.00002327,-0.000 34442,0.00004982,0.00002297,0.00017139,-0.00015963,-0.00190402,-0.0004 6708,0.00067036,-0.00137059,0.00120779,0.00096304,0.00002772,0.0002150 1,-0.00000565,0.00033580,-0.00041031,-0.00007480,0.00027487,-0.0001197 4,-0.00009357,-0.00156391,-0.00113250,0.00172125,0.00006544,0.00016203 ,-0.00017411,0.00019558,0.00015806,-0.00070059,0.00021524,-0.00001405, 0.00012856,0.04150561,0.00880949,-0.05497071,0.02270064,0.00266880,0.0 0008757,-0.03161612,-0.00321424,0.06087839,0.00137133,-0.00115342,-0.0 0056711,-0.00009860,-0.00005841,0.00005124,-0.00024863,-0.00010907,-0. 00046585,0.00003861,0.00005884,0.00011562,-0.00110427,-0.00082164,-0.0 0203154,0.00094932,-0.00058597,-0.00023575,0.00031986,-0.00005468,-0.0 0027853,-0.00015925,0.00003667,-0.00005051,0.00000060,-0.00031063,0.00 035220,0.00040767,-0.00000798,0.00012393,-0.00016046,0.00026240,0.0000 1676,-0.00002200,-0.00027481,0.00006108,-0.12831160,0.12602694,0.02997 460,0.00303095,-0.00563312,-0.00134441,-0.01201648,0.02632573,0.005405 72,0.13096855,0.00129371,-0.00007239,0.00045069,-0.00000600,-0.0002223 9,-0.00005034,-0.00075031,0.00034144,-0.00028887,-0.00024214,0.0002967 8,0.00015380,-0.00179279,0.00033534,-0.00179254,0.00050897,-0.00019590 ,-0.00022787,0.00009511,0.00003631,0.00006165,-0.00000423,0.00032965,0 .00003315,0.00002256,0.00044809,0.00132114,0.00001595,0.00062882,-0.00 001005,-0.00005536,0.00003117,-0.00007863,-0.00017950,0.00011991,0.000 02775,0.11973715,-0.24487695,-0.04570392,0.01085307,-0.01445101,-0.004 95072,-0.00421673,0.00838326,0.00274020,-0.12997023,0.26028598,0.00189 090,0.00015126,0.00056015,-0.00027719,0.00011473,-0.00000208,-0.000585 93,0.00003338,0.00023582,0.00008841,0.00020894,-0.00004687,-0.00306378 ,-0.00048881,-0.00487216,0.00092808,-0.00169695,0.00010243,-0.00004705 ,0.00019712,-0.00006713,-0.00016635,-0.00024832,0.00011790,0.00084968, -0.00210962,0.00140490,-0.00041531,0.00051322,-0.00067993,0.00006225,0 .00010860,-0.00019464,-0.00013027,0.00024858,0.00019044,0.02329903,-0. 03729800,-0.05919354,-0.01290104,0.01877601,0.00763283,0.00200629,-0.0 0211660,-0.00014979,-0.02626313,0.05180053,0.06739679,-0.14616704,-0.0 1180975,0.00503773,-0.01138624,-0.00132633,0.00010622,-0.02393466,-0.0 0742247,0.00149747,-0.01858225,-0.00288338,0.00336433,-0.10595548,0.02 434840,0.00625075,0.00369692,-0.00835378,-0.00094851,-0.01713937,0.034 31507,0.00807665,-0.00079454,-0.00194520,-0.00095270,-0.09231168,-0.00 508515,0.00558907,0.00151246,0.01031779,-0.01427252,-0.00232235,-0.024 24535,0.02743133,0.00000718,0.00893705,-0.00765892,-0.09797041,-0.0074 8261,-0.01689661,-0.00095886,0.00170042,0.00258744,-0.01044188,-0.0137 6124,-0.03393996,0.00503438,0.00469076,0.01472542,0.51771382,-0.011817 22,-0.09385220,0.00108663,-0.02537900,-0.00545387,-0.00020011,0.028229 61,0.00784122,-0.00187409,-0.01449098,-0.00471281,0.00315132,0.0243983 0,-0.13182195,-0.01036216,0.01004733,-0.01684035,-0.00203141,-0.001350 60,0.00144641,0.00083568,0.01530910,-0.02436159,-0.00906508,-0.0050942 1,-0.11697886,0.02830497,-0.00691133,-0.02185494,0.02684046,-0.0002026 5,-0.00936435,0.00804607,0.00212418,0.00611473,-0.00697525,-0.00750985 ,-0.09962843,-0.01892986,0.00851152,0.00904309,0.01808168,-0.00213936, -0.00568719,-0.00853056,-0.01373063,-0.01141812,-0.02819406,0.00000578 ,0.51752922,0.00503948,0.00107945,-0.09176758,0.02735996,0.00346376,-0 .00197949,0.00787352,0.00277148,-0.00275480,-0.03027920,-0.00516827,0. 00449092,0.00629128,-0.01041536,-0.09392543,0.01862842,-0.02673395,-0. 00565757,0.00169452,-0.00381163,-0.00311872,-0.01415749,0.02033050,0.0 0635477,0.00559929,0.02829277,-0.12253349,-0.00106965,-0.00252759,0.00 154802,0.00019568,0.00440091,-0.00716549,0.00639850,0.02605258,-0.0249 3437,-0.01692013,-0.01887028,-0.13409508,-0.01145970,-0.01496708,-0.02 688520,-0.00033298,-0.00022713,-0.00266497,-0.00486431,-0.00348595,-0. 01243511,0.00000281,-0.00018422,0.51752358\\-0.00000093,-0.00000052,0. 00000140,-0.00000026,0.00000104,-0.00000118,-0.00000168,-0.00000167,-0 .00000098,-0.00000309,0.00000127,-0.00000109,-0.00000507,-0.00000714,- 0.00000116,0.00000268,0.00000291,-0.00000048,0.00000270,-0.00000317,-0 .00000197,0.00000350,-0.00000048,0.00000055,0.00000307,-0.00000371,-0. 00000223,0.00000269,-0.00000210,0.00000194,-0.00000162,-0.00000054,0.0 0000268,0.00000118,-0.00000094,0.00000431,0.00000193,0.00000035,0.0000 0130,0.00000010,-0.00000130,-0.00000092,-0.00000237,-0.00000053,-0.000 00159,0.00000077,-0.00000065,-0.00000300,-0.00000360,0.00001720,0.0000 0242\\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 18 minutes 49.3 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 18:08:24 2014.