Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88857/Gau-21662.inp" -scrdir="/home/scan-user-1/run/88857/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21663. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622928.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.90052 -0.11414 0.00005 H -3.25337 0.91733 0.00199 H -3.25357 -0.62817 -0.89415 H -3.25348 -0.63149 0.89237 C -0.88799 0.59957 -1.23117 C -0.88786 0.59498 1.23371 C -0.88807 -1.53739 -0.0027 H -1.2567 0.08002 -2.11581 H -1.2565 1.6255 -1.21962 H 0.20212 0.59395 -1.22171 H -1.25645 0.07213 2.11645 H 0.20225 0.58941 1.2241 H -1.25639 1.62094 1.22602 H 0.20204 -1.52646 -0.00272 H -1.25667 -2.04368 0.88963 H -1.25674 -2.04035 -0.89689 N -1.39108 -0.11426 -0.00003 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 -2.900515 -0.114143 0.000051 2 1 0 -3.253372 0.917328 0.001986 3 1 0 -3.253574 -0.628166 -0.894151 4 1 0 -3.253481 -0.631487 0.892372 5 6 0 -0.887989 0.599568 -1.231168 6 6 0 -0.887857 0.594977 1.233706 7 6 0 -0.888067 -1.537394 -0.002704 8 1 0 -1.256695 0.080021 -2.115808 9 1 0 -1.256501 1.625497 -1.219615 10 1 0 0.202117 0.593948 -1.221714 11 1 0 -1.256451 0.072127 2.116445 12 1 0 0.202249 0.589413 1.224104 13 1 0 -1.256385 1.620936 1.226024 14 1 0 0.202044 -1.526458 -0.002723 15 1 0 -1.256674 -2.043677 0.889626 16 1 0 -1.256741 -2.040350 -0.896886 17 7 0 -1.391084 -0.114261 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090169 1.786509 0.000000 4 H 1.090168 1.786509 1.786526 0.000000 5 C 2.464862 2.686387 2.686430 3.408881 0.000000 6 C 2.464863 2.686393 3.408881 2.686429 2.464878 7 C 2.464873 3.408863 2.686447 2.686450 2.464900 8 H 2.686392 3.028672 2.445711 3.680020 1.090166 9 H 2.686394 2.445671 3.028733 3.679999 1.090167 10 H 3.408875 3.680003 3.680035 4.232282 1.090161 11 H 2.686404 3.028695 3.680027 2.445722 3.408881 12 H 3.408877 3.680002 4.232283 3.680042 2.686463 13 H 2.686386 2.445668 3.679995 3.028717 2.686392 14 H 3.408887 4.232258 3.680064 3.680057 2.686491 15 H 2.686384 3.679981 3.028719 2.445716 3.408877 16 H 2.686403 3.679995 2.445734 3.028747 2.686427 17 N 1.509431 2.128919 2.128948 2.128949 1.509424 6 7 8 9 10 6 C 0.000000 7 C 2.464897 0.000000 8 H 3.408880 2.686471 0.000000 9 H 2.686383 3.408885 1.786521 0.000000 10 H 2.686472 2.686467 1.786521 1.786523 0.000000 11 H 1.090166 2.686458 4.232260 3.679980 3.680085 12 H 1.090162 2.686476 3.680083 3.028726 2.445822 13 H 1.090167 3.408882 3.679981 2.445643 3.028754 14 H 2.686471 1.090166 3.028832 3.680082 2.445825 15 H 2.686431 1.090159 3.680044 4.232226 3.680067 16 H 3.408878 1.090159 2.445760 3.680026 3.028747 17 N 1.509423 1.509417 2.128926 2.128911 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 H 1.786521 1.786521 0.000000 14 H 3.028788 2.445816 3.680071 0.000000 15 H 2.445754 3.028778 3.680021 1.786522 0.000000 16 H 3.680044 3.680068 4.232229 1.786523 1.786515 17 N 2.128927 2.128936 2.128910 2.128935 2.128896 16 17 16 H 0.000000 17 N 2.128901 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174897 4.6174496 4.6174111 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903642004 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181273221 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 2.15D+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= 7.42D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.75D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.00D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.41D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 267 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. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -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 -0.02631 -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 -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 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 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47239 2.47842 2.47842 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928720 0.390123 0.390120 0.390120 -0.045927 -0.045927 2 H 0.390123 0.499897 -0.023037 -0.023036 -0.002990 -0.002990 3 H 0.390120 -0.023037 0.499894 -0.023036 -0.002990 0.003862 4 H 0.390120 -0.023036 -0.023036 0.499894 0.003862 -0.002990 5 C -0.045927 -0.002990 -0.002990 0.003862 4.928703 -0.045925 6 C -0.045927 -0.002990 0.003862 -0.002990 -0.045925 4.928703 7 C -0.045925 0.003862 -0.002990 -0.002990 -0.045923 -0.045923 8 H -0.002990 -0.000389 0.003156 0.000010 0.390122 0.003862 9 H -0.002990 0.003156 -0.000389 0.000010 0.390122 -0.002990 10 H 0.003862 0.000010 0.000010 -0.000192 0.390122 -0.002989 11 H -0.002990 -0.000389 0.000010 0.003156 0.003862 0.390122 12 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.390122 13 H -0.002990 0.003156 0.000010 -0.000389 -0.002990 0.390122 14 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.002990 15 H -0.002990 0.000010 -0.000389 0.003156 0.003862 -0.002990 16 H -0.002990 0.000010 0.003156 -0.000389 -0.002990 0.003862 17 N 0.240689 -0.028839 -0.028838 -0.028838 0.240685 0.240685 7 8 9 10 11 12 1 C -0.045925 -0.002990 -0.002990 0.003862 -0.002990 0.003862 2 H 0.003862 -0.000389 0.003156 0.000010 -0.000389 0.000010 3 H -0.002990 0.003156 -0.000389 0.000010 0.000010 -0.000192 4 H -0.002990 0.000010 0.000010 -0.000192 0.003156 0.000010 5 C -0.045923 0.390122 0.390122 0.390122 0.003862 -0.002989 6 C -0.045923 0.003862 -0.002990 -0.002989 0.390122 0.390122 7 C 4.928680 -0.002990 0.003862 -0.002989 -0.002990 -0.002989 8 H -0.002990 0.499896 -0.023037 -0.023036 -0.000192 0.000010 9 H 0.003862 -0.023037 0.499901 -0.023036 0.000010 -0.000389 10 H -0.002989 -0.023036 -0.023036 0.499893 0.000010 0.003155 11 H -0.002990 -0.000192 0.000010 0.000010 0.499896 -0.023036 12 H -0.002989 0.000010 -0.000389 0.003155 -0.023036 0.499893 13 H 0.003862 0.000010 0.003156 -0.000389 -0.023037 -0.023036 14 H 0.390122 -0.000389 0.000010 0.003155 -0.000389 0.003155 15 H 0.390123 0.000010 -0.000192 0.000010 0.003156 -0.000389 16 H 0.390123 0.003156 0.000010 -0.000389 0.000010 0.000010 17 N 0.240682 -0.028838 -0.028840 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.002990 0.003862 -0.002990 -0.002990 0.240689 2 H 0.003156 -0.000192 0.000010 0.000010 -0.028839 3 H 0.000010 0.000010 -0.000389 0.003156 -0.028838 4 H -0.000389 0.000010 0.003156 -0.000389 -0.028838 5 C -0.002990 -0.002990 0.003862 -0.002990 0.240685 6 C 0.390122 -0.002990 -0.002990 0.003862 0.240685 7 C 0.003862 0.390122 0.390123 0.390123 0.240682 8 H 0.000010 -0.000389 0.000010 0.003156 -0.028838 9 H 0.003156 0.000010 -0.000192 0.000010 -0.028840 10 H -0.000389 0.003155 0.000010 -0.000389 -0.028838 11 H -0.023037 -0.000389 0.003156 0.000010 -0.028838 12 H -0.023036 0.003155 -0.000389 0.000010 -0.028838 13 H 0.499901 0.000010 0.000010 -0.000192 -0.028840 14 H 0.000010 0.499896 -0.023037 -0.023036 -0.028838 15 H 0.000010 -0.023037 0.499902 -0.023037 -0.028840 16 H -0.000192 -0.023036 -0.023037 0.499901 -0.028839 17 N -0.028840 -0.028838 -0.028840 -0.028839 6.780350 Mulliken charges: 1 1 C -0.195640 2 H 0.181628 3 H 0.181631 4 H 0.181631 5 C -0.195626 6 C -0.195626 7 C -0.195609 8 H 0.181628 9 H 0.181625 10 H 0.181629 11 H 0.181628 12 H 0.181629 13 H 0.181625 14 H 0.181628 15 H 0.181623 16 H 0.181623 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349257 6 C 0.349256 7 C 0.349265 17 N -0.397027 APT charges: 1 1 C 0.190837 2 H 0.049965 3 H 0.049966 4 H 0.049966 5 C 0.190848 6 C 0.190847 7 C 0.190847 8 H 0.049968 9 H 0.049962 10 H 0.049967 11 H 0.049968 12 H 0.049967 13 H 0.049962 14 H 0.049964 15 H 0.049958 16 H 0.049959 17 N -0.362951 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340735 5 C 0.340744 6 C 0.340743 7 C 0.340729 17 N -0.362951 Electronic spatial extent (au): = 739.3248 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6818 Y= -0.5487 Z= -0.0001 Tot= 6.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5425 YY= -25.7751 ZZ= -25.8377 XY= 0.7634 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1759 YY= -3.0567 ZZ= -3.1193 XY= 0.7634 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.7601 YYY= 8.0436 ZZZ= 0.0066 XYY= 36.4252 XXY= 1.8899 XXZ= 0.0006 XZZ= 36.5121 YZZ= 3.7568 YYZ= -0.0038 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.0081 YYYY= -173.1766 ZZZZ= -171.5195 XXXY= -10.7123 XXXZ= -0.0039 YYYX= -15.8958 YYYZ= 0.0017 ZZZX= 0.0164 ZZZY= -0.0015 XXYY= -112.1645 XXZZ= -111.9459 YYZZ= -57.6961 XXYZ= 0.0003 YYXZ= -0.0198 ZZXY= -0.7788 N-N= 2.130903642004D+02 E-N=-9.116413956017D+02 KE= 2.120121080107D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.536 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 --- -5.4183 -2.1310 -0.0010 -0.0008 -0.0008 4.0442 Low frequencies --- 183.7687 288.4039 288.9032 Diagonal vibrational polarizability: 1.4005932 1.4003020 1.4007091 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 -- 183.7684 288.4039 288.9032 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 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 0.00 0.02 0.00 0.00 -0.02 2 1 0.00 0.00 0.29 0.00 0.00 0.32 0.00 0.00 0.38 3 1 0.00 0.25 -0.15 -0.02 0.25 -0.11 0.01 0.35 -0.22 4 1 0.00 -0.25 -0.15 0.02 -0.25 -0.11 -0.01 -0.35 -0.22 5 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 -0.02 -0.01 6 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 8 1 0.23 -0.17 0.00 0.05 -0.08 0.00 -0.19 0.12 0.00 9 1 -0.23 -0.08 -0.14 -0.10 -0.04 -0.07 0.23 0.06 0.10 10 1 0.00 0.25 0.14 -0.02 0.07 0.02 0.01 -0.25 -0.13 11 1 -0.23 0.17 0.00 -0.04 0.08 0.00 0.22 -0.14 0.00 12 1 0.00 -0.25 0.14 0.02 -0.07 0.01 -0.01 0.28 -0.14 13 1 0.23 0.08 -0.14 0.10 0.04 -0.07 -0.26 -0.07 0.12 14 1 0.00 0.00 -0.29 0.00 0.00 0.49 0.00 0.00 -0.10 15 1 0.24 0.08 0.14 -0.39 -0.13 -0.23 0.10 0.06 0.10 16 1 -0.24 -0.08 0.14 0.39 0.13 -0.23 -0.11 -0.06 0.10 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 -- 289.1432 360.9408 361.1017 Red. masses -- 1.0331 2.3450 2.3457 Frc consts -- 0.0509 0.1800 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.17 0.00 0.00 0.00 0.17 2 1 0.02 0.04 -0.02 0.18 0.24 0.01 0.00 -0.01 0.24 3 1 -0.01 0.02 0.01 -0.09 0.24 0.00 -0.15 -0.01 0.24 4 1 -0.01 0.05 0.01 -0.09 0.24 0.01 0.16 0.00 0.24 5 6 0.01 -0.01 0.00 -0.08 -0.12 -0.10 0.14 -0.10 0.00 6 6 0.01 -0.01 0.00 -0.09 -0.11 0.10 -0.14 0.10 0.00 7 6 -0.03 -0.01 0.00 0.16 0.06 0.00 0.00 0.00 -0.17 8 1 0.36 -0.25 0.00 -0.17 -0.24 0.01 0.20 -0.13 0.00 9 1 -0.32 -0.13 -0.22 -0.08 -0.12 -0.21 0.25 -0.06 -0.12 10 1 0.01 0.34 0.22 -0.08 -0.12 -0.21 0.14 -0.21 0.13 11 1 0.34 -0.24 0.00 -0.18 -0.24 -0.01 -0.19 0.14 0.00 12 1 0.01 0.32 -0.20 -0.08 -0.12 0.22 -0.14 0.21 0.12 13 1 -0.30 -0.12 0.21 -0.09 -0.12 0.21 -0.25 0.07 -0.13 14 1 -0.03 -0.03 0.00 0.16 0.25 0.00 0.00 0.00 -0.24 15 1 -0.04 0.00 0.00 0.26 -0.01 0.00 0.05 -0.15 -0.24 16 1 -0.03 0.00 0.00 0.26 0.00 -0.01 -0.06 0.15 -0.24 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 -- 455.6070 455.9110 456.0664 Red. masses -- 2.3645 2.3656 2.3664 Frc consts -- 0.2892 0.2897 0.2900 IR Inten -- 0.2457 0.2466 0.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.00 0.13 0.20 0.00 0.00 2 1 0.28 0.22 0.00 0.00 0.00 0.24 0.18 -0.01 0.00 3 1 -0.14 0.24 0.00 -0.24 -0.01 0.23 0.19 0.00 0.00 4 1 -0.14 0.24 0.01 0.24 0.00 0.23 0.19 0.00 -0.01 5 6 -0.05 0.06 0.13 0.09 0.13 -0.09 -0.09 0.05 -0.09 6 6 -0.05 0.06 -0.13 -0.09 -0.13 -0.09 -0.09 0.05 0.09 7 6 0.10 -0.16 0.00 0.00 0.00 0.13 -0.09 -0.10 0.00 8 1 -0.01 0.23 0.01 0.16 0.23 -0.18 -0.23 0.01 -0.01 9 1 -0.14 0.02 0.35 0.09 0.13 0.02 -0.23 0.00 -0.01 10 1 -0.05 0.17 0.12 0.09 0.13 0.02 -0.09 0.19 -0.33 11 1 -0.01 0.23 -0.01 -0.16 -0.23 -0.18 -0.23 0.01 0.01 12 1 -0.05 0.17 -0.12 -0.09 -0.13 0.02 -0.09 0.19 0.33 13 1 -0.14 0.02 -0.35 -0.09 -0.13 0.02 -0.23 0.00 0.01 14 1 0.10 -0.05 0.00 0.00 0.00 0.24 -0.09 -0.38 0.00 15 1 0.14 -0.18 0.01 -0.08 0.23 0.23 -0.23 -0.01 -0.01 16 1 0.14 -0.19 -0.01 0.07 -0.23 0.23 -0.24 -0.01 0.00 17 7 0.00 -0.15 0.00 0.00 0.00 -0.15 0.15 0.00 0.00 10 11 12 A A A Frequencies -- 735.9249 939.9252 939.9414 Red. masses -- 4.0021 2.6865 2.6878 Frc consts -- 1.2770 1.3984 1.3991 IR Inten -- 0.0000 21.8359 21.8337 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.00 0.01 -0.01 -0.06 -0.11 0.05 -0.01 2 1 0.25 -0.01 0.00 0.04 0.01 0.12 -0.44 -0.05 0.01 3 1 0.25 0.00 0.01 -0.37 -0.01 0.08 0.08 -0.11 0.02 4 1 0.25 0.00 -0.01 0.34 0.03 0.09 0.15 -0.10 0.00 5 6 -0.09 -0.12 0.21 -0.08 -0.11 0.12 -0.04 -0.04 0.15 6 6 -0.09 -0.12 -0.21 0.08 0.12 0.15 -0.02 -0.01 -0.13 7 6 -0.09 0.25 0.00 -0.01 0.02 -0.06 0.10 -0.14 -0.01 8 1 -0.08 -0.11 0.21 0.08 0.12 -0.08 -0.14 -0.23 0.31 9 1 -0.08 -0.12 0.20 -0.04 -0.10 0.25 0.00 -0.02 -0.14 10 1 -0.09 -0.12 0.20 -0.08 -0.06 0.24 -0.04 -0.07 -0.05 11 1 -0.08 -0.11 -0.21 -0.05 -0.07 -0.02 -0.15 -0.25 -0.32 12 1 -0.09 -0.11 -0.20 0.09 0.07 0.23 -0.02 -0.06 0.10 13 1 -0.08 -0.12 -0.20 0.03 0.10 0.21 0.01 0.00 0.18 14 1 -0.09 0.23 0.00 -0.01 0.04 0.12 0.10 -0.39 0.01 15 1 -0.08 0.23 -0.01 -0.09 0.34 0.09 -0.10 0.04 0.01 16 1 -0.08 0.23 0.01 0.11 -0.34 0.09 -0.08 -0.03 0.01 17 7 0.00 0.00 0.00 -0.01 -0.02 -0.24 0.10 0.21 -0.02 13 14 15 A A A Frequencies -- 940.0486 1076.8431 1076.8564 Red. masses -- 2.6873 1.1940 1.1939 Frc consts -- 1.3992 0.8157 0.8157 IR Inten -- 21.8254 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.03 0.00 0.00 0.00 0.07 0.00 -0.08 0.00 2 1 -0.04 -0.06 0.00 0.00 0.00 -0.16 0.45 0.07 0.01 3 1 0.23 -0.04 0.03 0.35 0.05 -0.09 -0.24 0.16 -0.04 4 1 0.24 -0.04 -0.03 -0.35 -0.04 -0.09 -0.21 0.16 0.05 5 6 -0.05 0.04 -0.02 -0.06 -0.03 -0.04 -0.03 0.02 0.00 6 6 -0.05 0.04 0.02 0.06 0.03 -0.04 -0.04 0.03 0.00 7 6 0.02 -0.18 0.00 0.00 0.00 0.01 0.07 0.03 0.01 8 1 0.12 -0.03 -0.05 0.22 0.19 -0.29 0.08 -0.05 -0.01 9 1 0.20 0.13 -0.25 0.12 0.03 0.14 0.13 0.08 -0.15 10 1 -0.05 -0.22 0.30 -0.06 -0.08 0.36 -0.04 -0.15 0.16 11 1 0.12 -0.03 0.05 -0.22 -0.19 -0.29 0.09 -0.07 -0.01 12 1 -0.05 -0.22 -0.29 0.06 0.08 0.35 -0.04 -0.18 -0.18 13 1 0.20 0.13 0.26 -0.12 -0.03 0.14 0.15 0.10 0.19 14 1 0.01 0.19 0.00 0.00 0.00 -0.03 0.08 -0.45 -0.01 15 1 0.15 -0.22 0.03 0.01 -0.06 -0.02 -0.22 0.13 -0.05 16 1 0.15 -0.22 -0.03 -0.01 0.06 -0.02 -0.23 0.19 0.04 17 7 -0.21 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.8729 1183.6585 1183.7248 Red. masses -- 1.1940 1.3055 1.3053 Frc consts -- 0.8158 1.0777 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.00 0.08 0.00 0.00 0.00 0.08 2 1 -0.03 -0.01 0.09 -0.37 -0.04 0.00 0.01 0.00 -0.16 3 1 -0.17 -0.03 0.05 0.19 -0.13 0.05 0.31 0.05 -0.07 4 1 0.20 0.01 0.04 0.18 -0.13 -0.05 -0.32 -0.05 -0.07 5 6 0.03 -0.06 -0.02 -0.04 -0.06 -0.05 0.07 -0.05 0.00 6 6 -0.03 0.06 -0.02 -0.04 -0.05 0.05 -0.07 0.05 0.00 7 6 -0.01 0.00 0.08 0.08 0.03 0.00 0.00 0.00 -0.08 8 1 -0.03 0.20 -0.15 0.14 0.20 -0.28 -0.13 0.09 0.01 9 1 -0.16 -0.14 0.35 0.04 -0.03 0.23 -0.19 -0.14 0.23 10 1 0.04 0.22 -0.10 -0.04 0.03 0.22 0.07 0.22 -0.24 11 1 0.02 -0.19 -0.15 0.15 0.20 0.28 0.13 -0.10 -0.01 12 1 -0.03 -0.20 -0.08 -0.04 0.02 -0.23 -0.07 -0.22 -0.23 13 1 0.14 0.12 0.33 0.05 -0.03 -0.22 0.19 0.14 0.24 14 1 -0.01 0.03 -0.18 0.08 -0.36 0.00 0.00 0.01 0.16 15 1 0.10 -0.39 -0.10 -0.19 0.14 -0.05 -0.05 0.31 0.07 16 1 -0.07 0.37 -0.10 -0.18 0.12 0.05 0.06 -0.32 0.07 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 -- 1305.5912 1305.6134 1305.6447 Red. masses -- 2.0674 2.0677 2.0673 Frc consts -- 2.0763 2.0767 2.0764 IR Inten -- 1.0876 1.0884 1.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 0.00 0.11 0.07 0.00 0.00 2 1 -0.38 -0.02 -0.01 0.01 0.00 -0.29 -0.03 -0.03 0.00 3 1 0.19 -0.22 0.11 0.32 0.12 -0.09 -0.04 0.02 0.03 4 1 0.18 -0.23 -0.12 -0.33 -0.11 -0.09 -0.04 0.02 -0.03 5 6 0.00 0.10 0.02 0.01 0.01 0.08 0.10 -0.01 0.01 6 6 0.00 0.10 -0.01 -0.01 -0.02 0.08 0.10 -0.01 -0.01 7 6 0.01 0.07 0.00 0.00 0.00 0.11 0.10 0.01 0.00 8 1 0.03 -0.25 0.21 -0.06 -0.07 0.16 -0.27 0.04 0.14 9 1 0.02 0.11 -0.29 -0.06 -0.01 -0.19 -0.27 -0.14 0.05 10 1 -0.01 -0.26 -0.06 0.01 -0.05 -0.20 0.10 0.17 -0.28 11 1 0.03 -0.24 -0.20 0.05 0.08 0.16 -0.27 0.04 -0.14 12 1 -0.01 -0.26 0.06 -0.01 0.06 -0.20 0.10 0.17 0.28 13 1 0.03 0.11 0.28 0.05 0.00 -0.20 -0.27 -0.14 -0.05 14 1 0.02 -0.17 -0.01 0.00 0.00 -0.29 0.10 -0.32 0.00 15 1 -0.07 0.00 -0.07 0.00 -0.34 -0.09 -0.27 0.11 -0.10 16 1 -0.07 0.01 0.07 0.00 0.34 -0.09 -0.27 0.10 0.10 17 7 0.00 -0.22 0.00 0.00 0.00 -0.22 -0.22 0.00 0.00 22 23 24 A A A Frequencies -- 1454.7647 1454.8453 1455.0755 Red. masses -- 1.1446 1.1446 1.1445 Frc consts -- 1.4272 1.4274 1.4277 IR Inten -- 5.3874 5.3956 5.4219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.01 0.05 0.01 0.00 2 1 0.39 0.15 0.00 0.00 0.00 -0.03 -0.25 -0.09 0.00 3 1 0.40 -0.09 -0.13 0.01 0.01 -0.01 -0.23 0.03 0.09 4 1 0.40 -0.09 0.13 -0.01 -0.01 -0.01 -0.23 0.03 -0.09 5 6 -0.01 -0.02 0.04 0.03 0.04 -0.06 -0.01 -0.01 0.02 6 6 -0.01 -0.02 -0.04 -0.03 -0.04 -0.06 -0.01 0.00 -0.02 7 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.08 0.00 8 1 0.11 0.18 -0.14 -0.20 -0.28 0.23 0.08 0.07 -0.06 9 1 0.11 0.03 -0.24 -0.20 -0.06 0.34 0.07 0.03 -0.12 10 1 0.00 0.13 -0.24 0.01 -0.21 0.34 -0.01 0.04 -0.11 11 1 0.11 0.18 0.13 0.20 0.28 0.23 0.07 0.06 0.06 12 1 0.00 0.12 0.24 -0.01 0.21 0.34 -0.01 0.03 0.10 13 1 0.10 0.03 0.24 0.21 0.06 0.34 0.06 0.02 0.11 14 1 0.01 0.08 0.00 0.00 0.01 -0.03 0.01 0.49 0.00 15 1 -0.07 0.08 0.02 -0.01 -0.01 -0.01 -0.23 0.40 0.15 16 1 -0.07 0.08 -0.02 0.00 0.02 -0.01 -0.23 0.40 -0.15 17 7 -0.03 -0.02 0.00 0.00 0.00 -0.04 0.02 -0.03 0.00 25 26 27 A A A Frequencies -- 1486.7622 1486.8988 1486.9681 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3594 1.3596 1.3597 IR Inten -- 0.0008 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 2 1 -0.22 -0.10 0.01 0.01 0.00 0.41 0.00 0.00 0.15 3 1 0.11 0.30 -0.23 0.17 -0.23 0.04 0.06 -0.08 0.02 4 1 0.10 0.31 0.24 -0.18 0.21 0.03 -0.06 0.07 0.01 5 6 -0.02 0.01 0.00 0.03 -0.01 0.01 0.01 0.03 0.02 6 6 -0.02 0.01 0.00 -0.03 0.01 0.01 -0.01 -0.03 0.02 7 6 0.03 0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 8 1 0.20 -0.14 0.00 -0.26 0.25 -0.03 0.19 0.10 -0.11 9 1 0.04 0.02 0.16 -0.16 -0.07 -0.25 -0.34 -0.11 -0.02 10 1 -0.01 -0.06 -0.16 0.02 -0.03 0.20 0.01 -0.39 -0.15 11 1 0.21 -0.15 0.00 0.25 -0.24 -0.03 -0.20 -0.10 -0.11 12 1 -0.01 -0.05 0.17 -0.02 0.04 0.20 -0.01 0.39 -0.15 13 1 0.05 0.03 -0.17 0.16 0.07 -0.24 0.34 0.10 -0.02 14 1 0.02 0.23 0.00 0.00 0.00 -0.28 0.00 0.00 0.34 15 1 -0.25 -0.20 -0.23 -0.17 0.07 -0.02 0.22 -0.07 0.03 16 1 -0.25 -0.20 0.23 0.18 -0.06 -0.03 -0.22 0.08 0.03 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 -- 1501.8012 1501.8697 1511.9237 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3745 1.3746 1.5856 IR Inten -- 0.0012 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 2 1 0.19 0.08 -0.02 -0.01 0.00 -0.35 0.26 0.11 0.00 3 1 -0.10 -0.24 0.18 -0.16 0.20 -0.04 0.26 -0.05 -0.09 4 1 -0.09 -0.25 -0.19 0.17 -0.18 -0.02 0.26 -0.05 0.09 5 6 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.02 0.03 -0.05 6 6 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.02 0.03 0.05 7 6 0.02 0.01 0.00 0.00 0.00 -0.02 0.02 -0.06 0.00 8 1 -0.11 -0.13 0.11 -0.28 0.21 0.00 -0.14 -0.20 0.15 9 1 0.30 0.10 0.06 -0.07 -0.03 -0.24 -0.14 -0.03 0.25 10 1 0.00 0.32 0.08 0.01 0.05 0.24 0.01 -0.14 0.25 11 1 -0.08 -0.15 -0.11 0.29 -0.20 0.00 -0.14 -0.20 -0.15 12 1 -0.01 0.31 -0.05 -0.01 -0.08 0.24 0.01 -0.14 -0.25 13 1 0.30 0.10 -0.08 0.05 0.03 -0.24 -0.14 -0.03 -0.25 14 1 0.01 0.20 0.02 0.00 -0.01 0.36 0.01 0.29 0.00 15 1 -0.19 -0.18 -0.19 0.24 -0.08 0.04 -0.14 0.23 0.09 16 1 -0.21 -0.17 0.19 -0.22 0.10 0.02 -0.14 0.23 -0.09 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 -- 1531.7901 1531.8295 1531.8560 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4627 1.4629 1.4629 IR Inten -- 53.4177 53.4245 53.4294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 -0.08 -0.03 0.01 -0.24 -0.09 -0.03 -0.02 -0.01 0.41 3 1 0.03 0.08 -0.06 0.11 0.29 -0.21 0.23 -0.20 0.01 4 1 0.02 0.09 0.07 0.14 0.25 0.21 -0.21 0.24 0.04 5 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 6 6 0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 7 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 8 1 -0.29 0.27 -0.04 -0.20 -0.06 0.11 -0.09 -0.12 0.10 9 1 -0.14 -0.06 -0.31 0.25 0.08 -0.06 0.23 0.08 0.04 10 1 0.01 -0.04 0.28 0.00 0.30 0.14 -0.01 0.24 0.05 11 1 -0.29 0.28 0.04 -0.22 -0.07 -0.12 0.07 0.10 0.09 12 1 0.01 -0.05 -0.28 0.00 0.33 -0.14 0.01 -0.19 0.04 13 1 -0.15 -0.06 0.31 0.28 0.09 0.05 -0.18 -0.06 0.04 14 1 0.00 0.23 0.01 -0.01 -0.15 -0.03 0.00 -0.02 0.41 15 1 -0.18 -0.17 -0.18 0.11 0.15 0.13 0.30 -0.12 0.04 16 1 -0.19 -0.16 0.18 0.15 0.13 -0.13 -0.27 0.15 0.01 17 7 0.05 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.05 34 35 36 A A A Frequencies -- 3087.2754 3087.2873 3087.3407 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7858 5.7859 5.7861 IR Inten -- 1.0639 1.0646 1.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.15 0.46 0.00 0.02 -0.08 0.00 -0.02 0.07 0.00 3 1 -0.15 -0.23 -0.40 0.03 0.04 0.07 -0.02 -0.03 -0.05 4 1 -0.15 -0.23 0.40 0.02 0.04 -0.06 -0.02 -0.03 0.05 5 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.01 -0.02 6 6 0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.02 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 8 1 0.02 0.03 0.06 -0.14 -0.20 -0.33 0.09 0.13 0.22 9 1 0.02 -0.06 0.00 -0.15 0.39 0.01 0.09 -0.24 -0.01 10 1 -0.06 0.00 0.00 0.42 -0.01 0.01 -0.27 0.00 -0.01 11 1 0.07 0.10 -0.16 0.13 0.19 -0.30 0.09 0.12 -0.20 12 1 -0.19 0.00 0.00 -0.39 0.01 0.01 -0.24 0.00 0.01 13 1 0.07 -0.19 0.00 0.13 -0.36 0.01 0.08 -0.22 0.01 14 1 -0.21 -0.01 0.00 0.05 0.00 0.00 0.45 0.01 0.00 15 1 0.08 0.10 -0.18 -0.02 -0.03 0.05 -0.15 -0.20 0.36 16 1 0.08 0.10 0.19 -0.02 -0.02 -0.04 -0.15 -0.20 -0.37 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 -- 3095.8514 3188.5093 3188.5162 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8305 6.6416 6.6416 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 2 1 -0.09 0.27 0.00 -0.01 0.03 0.00 0.00 0.01 -0.01 3 1 -0.09 -0.14 -0.24 0.05 0.08 0.14 0.13 0.20 0.35 4 1 -0.09 -0.14 0.24 -0.04 -0.07 0.11 -0.13 -0.20 0.33 5 6 -0.01 -0.01 0.02 0.02 -0.04 -0.02 0.04 0.02 0.03 6 6 -0.01 -0.01 -0.02 -0.02 0.05 -0.02 -0.04 -0.02 0.03 7 6 -0.01 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.00 8 1 -0.10 -0.14 -0.23 0.10 0.13 0.22 -0.14 -0.20 -0.34 9 1 -0.10 0.27 0.01 -0.15 0.40 0.01 0.02 -0.04 0.00 10 1 0.29 0.00 0.01 -0.16 0.00 -0.01 -0.37 0.01 0.00 11 1 -0.10 -0.14 0.23 -0.10 -0.13 0.22 0.14 0.21 -0.34 12 1 0.29 0.00 -0.01 0.19 0.00 -0.01 0.39 -0.01 0.00 13 1 -0.10 0.27 0.00 0.16 -0.43 0.01 -0.02 0.03 0.00 14 1 0.29 0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 15 1 -0.10 -0.13 0.24 0.14 0.18 -0.33 0.00 -0.01 0.01 16 1 -0.10 -0.13 -0.24 -0.15 -0.19 -0.35 0.00 0.00 0.00 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 -- 3188.5782 3189.4230 3189.4627 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6535 6.6536 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 2 1 -0.16 0.48 0.00 0.00 0.00 -0.01 -0.12 0.37 0.00 3 1 0.07 0.10 0.20 0.11 0.17 0.28 0.06 0.09 0.17 4 1 0.09 0.12 -0.23 -0.11 -0.17 0.28 0.06 0.08 -0.16 5 6 -0.03 0.02 0.00 -0.04 0.02 0.00 0.02 0.03 0.03 6 6 -0.02 0.02 0.00 0.04 -0.03 0.00 0.02 0.03 -0.03 7 6 0.05 0.02 0.00 0.00 0.00 0.05 -0.05 -0.02 0.00 8 1 -0.01 0.00 -0.01 0.00 0.02 0.03 -0.14 -0.20 -0.33 9 1 0.09 -0.26 -0.01 0.11 -0.31 -0.01 0.08 -0.19 0.00 10 1 0.26 0.00 0.01 0.37 0.00 0.01 -0.20 0.01 0.00 11 1 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.14 -0.20 0.33 12 1 0.22 0.00 -0.01 -0.36 0.00 0.01 -0.21 0.01 0.00 13 1 0.08 -0.22 0.01 -0.11 0.31 -0.01 0.07 -0.18 0.00 14 1 -0.49 -0.01 0.00 0.00 0.00 0.01 0.42 0.01 0.00 15 1 -0.09 -0.12 0.22 0.13 0.17 -0.30 0.07 0.09 -0.18 16 1 -0.07 -0.10 -0.19 -0.13 -0.17 -0.30 0.07 0.09 0.18 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 -- 3194.4687 3194.4887 3194.5129 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6664 6.6665 6.6666 IR Inten -- 0.7925 0.7934 0.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 -0.06 0.00 -0.01 0.00 2 1 -0.16 0.47 0.00 0.00 -0.01 -0.01 -0.02 0.08 0.00 3 1 0.08 0.12 0.22 0.13 0.20 0.34 0.02 0.03 0.05 4 1 0.07 0.10 -0.20 -0.14 -0.21 0.35 0.02 0.02 -0.04 5 6 0.02 -0.05 -0.02 -0.02 -0.02 -0.02 -0.05 0.00 -0.02 6 6 0.02 -0.05 0.02 0.02 0.02 -0.02 -0.05 0.00 0.02 7 6 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.02 0.00 8 1 0.10 0.13 0.23 0.10 0.14 0.23 0.09 0.14 0.23 9 1 -0.16 0.43 0.01 -0.05 0.11 0.00 0.05 -0.14 -0.01 10 1 -0.16 0.00 -0.01 0.14 -0.01 0.00 0.45 -0.01 0.01 11 1 0.10 0.13 -0.22 -0.10 -0.15 0.24 0.09 0.14 -0.23 12 1 -0.17 0.00 0.01 -0.13 0.01 0.00 0.45 -0.01 -0.01 13 1 -0.15 0.42 -0.01 0.05 -0.14 0.00 0.05 -0.15 0.01 14 1 0.07 0.00 0.00 0.00 0.00 -0.01 0.49 0.01 0.00 15 1 0.01 0.02 -0.03 -0.15 -0.20 0.36 0.08 0.11 -0.20 16 1 0.02 0.03 0.05 0.15 0.20 0.36 0.08 0.11 0.21 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 390.84899 390.85239 390.85565 X -0.05146 0.04875 0.99748 Y 0.99618 0.07309 0.04782 Z -0.07058 0.99613 -0.05232 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61749 4.61745 4.61741 Zero-point vibrational energy 430850.6 (Joules/Mol) 102.97576 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.40 414.95 415.67 416.01 519.31 (Kelvin) 519.54 655.52 655.95 656.18 1058.83 1352.34 1352.36 1352.52 1549.34 1549.35 1549.38 1703.02 1703.11 1878.45 1878.48 1878.53 2093.08 2093.20 2093.53 2139.12 2139.31 2139.41 2160.75 2160.85 2175.32 2203.90 2203.96 2204.00 4441.90 4441.91 4441.99 4454.23 4587.55 4587.56 4587.65 4588.86 4588.92 4596.12 4596.15 4596.19 Zero-point correction= 0.164102 (Hartree/Particle) Thermal correction to Energy= 0.170749 Thermal correction to Enthalpy= 0.171693 Thermal correction to Gibbs Free Energy= 0.135173 Sum of electronic and zero-point Energies= -214.017171 Sum of electronic and thermal Energies= -214.010524 Sum of electronic and thermal Enthalpies= -214.009580 Sum of electronic and thermal Free Energies= -214.046100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.147 24.851 76.863 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.369 18.889 12.446 Vibration 1 0.631 1.862 2.290 Vibration 2 0.685 1.695 1.483 Vibration 3 0.685 1.694 1.480 Vibration 4 0.686 1.694 1.479 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.668173D-62 -62.175111 -143.163484 Total V=0 0.202560D+14 13.306553 30.639470 Vib (Bot) 0.304696D-74 -74.516133 -171.579736 Vib (Bot) 1 0.109152D+01 0.038032 0.087573 Vib (Bot) 2 0.663651D+00 -0.178060 -0.409999 Vib (Bot) 3 0.662324D+00 -0.178929 -0.412000 Vib (Bot) 4 0.661688D+00 -0.179347 -0.412961 Vib (Bot) 5 0.507495D+00 -0.294568 -0.678268 Vib (Bot) 6 0.507215D+00 -0.294808 -0.678821 Vib (Bot) 7 0.374675D+00 -0.426345 -0.981696 Vib (Bot) 8 0.374332D+00 -0.426743 -0.982613 Vib (Bot) 9 0.374157D+00 -0.426947 -0.983081 Vib (V=0) 0.923701D+01 0.965531 2.223218 Vib (V=0) 1 0.170059D+01 0.230600 0.530976 Vib (V=0) 2 0.133092D+01 0.124153 0.285872 Vib (V=0) 3 0.132986D+01 0.123807 0.285076 Vib (V=0) 4 0.132936D+01 0.123641 0.284694 Vib (V=0) 5 0.121243D+01 0.083655 0.192624 Vib (V=0) 6 0.121223D+01 0.083584 0.192459 Vib (V=0) 7 0.112481D+01 0.051077 0.117610 Vib (V=0) 8 0.112460D+01 0.050998 0.117427 Vib (V=0) 9 0.112449D+01 0.050957 0.117333 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874713D+05 4.941865 11.379066 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001654 -0.000000404 -0.000000253 2 1 0.000000528 -0.000000007 -0.000000008 3 1 0.000000591 0.000000150 0.000000399 4 1 0.000000452 0.000000157 -0.000000132 5 6 -0.000000803 -0.000000984 0.000000668 6 6 0.000000072 -0.000001289 -0.000000462 7 6 0.000000441 0.000001079 0.000000034 8 1 0.000000409 0.000000444 -0.000000080 9 1 0.000000317 0.000000282 -0.000000367 10 1 0.000000151 0.000000298 -0.000000304 11 1 0.000000445 0.000000570 0.000000040 12 1 -0.000000572 0.000000213 0.000000335 13 1 0.000000121 0.000000459 0.000000398 14 1 -0.000000806 -0.000000351 -0.000000099 15 1 0.000000245 -0.000000403 -0.000000053 16 1 0.000000227 -0.000000483 0.000000073 17 7 -0.000000166 0.000000270 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001654 RMS 0.000000506 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 --- 0.00129 0.00337 0.00338 0.00338 0.01071 Eigenvalues --- 0.01073 0.01712 0.01714 0.01716 0.05295 Eigenvalues --- 0.06375 0.06376 0.06377 0.06861 0.06862 Eigenvalues --- 0.06864 0.07902 0.07902 0.10818 0.10819 Eigenvalues --- 0.10819 0.11208 0.11208 0.11209 0.13244 Eigenvalues --- 0.13245 0.19573 0.19575 0.19577 0.23927 Eigenvalues --- 0.42141 0.42141 0.42144 0.61864 0.67066 Eigenvalues --- 0.67068 0.67070 0.77901 0.77903 0.77905 Eigenvalues --- 0.90606 0.90611 0.90613 0.94099 0.94099 Angle between quadratic step and forces= 70.31 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.48118 0.00000 0.00000 -0.00001 -0.00001 -5.48119 Y1 -0.21570 0.00000 0.00000 0.00000 0.00000 -0.21570 Z1 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 X2 -6.14798 0.00000 0.00000 0.00000 0.00000 -6.14798 Y2 1.73350 0.00000 0.00000 0.00000 0.00000 1.73350 Z2 0.00375 0.00000 0.00000 -0.00002 -0.00002 0.00374 X3 -6.14836 0.00000 0.00000 0.00000 0.00000 -6.14836 Y3 -1.18706 0.00000 0.00000 -0.00001 -0.00001 -1.18707 Z3 -1.68970 0.00000 0.00000 0.00001 0.00000 -1.68970 X4 -6.14819 0.00000 0.00000 0.00000 0.00000 -6.14819 Y4 -1.19334 0.00000 0.00000 0.00001 0.00001 -1.19333 Z4 1.68634 0.00000 0.00000 0.00001 0.00001 1.68635 X5 -1.67806 0.00000 0.00000 0.00000 0.00000 -1.67806 Y5 1.13302 0.00000 0.00000 0.00000 0.00000 1.13302 Z5 -2.32657 0.00000 0.00000 0.00000 0.00000 -2.32657 X6 -1.67781 0.00000 0.00000 0.00000 0.00000 -1.67781 Y6 1.12434 0.00000 0.00000 0.00000 0.00000 1.12434 Z6 2.33137 0.00000 0.00000 0.00000 0.00000 2.33137 X7 -1.67820 0.00000 0.00000 0.00000 0.00000 -1.67821 Y7 -2.90525 0.00000 0.00000 0.00000 0.00000 -2.90525 Z7 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 X8 -2.37481 0.00000 0.00000 0.00001 0.00001 -2.37480 Y8 0.15122 0.00000 0.00000 0.00001 0.00001 0.15122 Z8 -3.99830 0.00000 0.00000 0.00000 0.00000 -3.99830 X9 -2.37444 0.00000 0.00000 0.00000 0.00000 -2.37444 Y9 3.07174 0.00000 0.00000 0.00000 0.00000 3.07175 Z9 -2.30474 0.00000 0.00000 0.00000 0.00000 -2.30474 X10 0.38195 0.00000 0.00000 0.00000 0.00000 0.38195 Y10 1.12240 0.00000 0.00000 0.00001 0.00001 1.12240 Z10 -2.30870 0.00000 0.00000 0.00000 0.00000 -2.30870 X11 -2.37435 0.00000 0.00000 0.00000 0.00000 -2.37435 Y11 0.13630 0.00000 0.00000 0.00000 0.00000 0.13630 Z11 3.99950 0.00000 0.00000 0.00000 0.00000 3.99951 X12 0.38220 0.00000 0.00000 0.00000 0.00000 0.38219 Y12 1.11383 0.00000 0.00000 0.00000 0.00000 1.11383 Z12 2.31322 0.00000 0.00000 0.00000 0.00000 2.31322 X13 -2.37422 0.00000 0.00000 0.00000 0.00000 -2.37422 Y13 3.06313 0.00000 0.00000 0.00000 0.00000 3.06312 Z13 2.31685 0.00000 0.00000 0.00001 0.00001 2.31686 X14 0.38181 0.00000 0.00000 0.00000 0.00000 0.38180 Y14 -2.88459 0.00000 0.00000 0.00000 0.00000 -2.88459 Z14 -0.00515 0.00000 0.00000 -0.00002 -0.00002 -0.00516 X15 -2.37477 0.00000 0.00000 0.00002 0.00001 -2.37475 Y15 -3.86199 0.00000 0.00000 0.00000 0.00000 -3.86199 Z15 1.68115 0.00000 0.00000 0.00000 0.00000 1.68115 X16 -2.37490 0.00000 0.00000 -0.00001 -0.00001 -2.37491 Y16 -3.85570 0.00000 0.00000 -0.00001 -0.00001 -3.85571 Z16 -1.69487 0.00000 0.00000 0.00001 0.00001 -1.69486 X17 -2.62877 0.00000 0.00000 0.00000 0.00000 -2.62877 Y17 -0.21592 0.00000 0.00000 0.00000 0.00000 -0.21592 Z17 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.610693D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-1\Freq\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\02 -Mar-2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultr afine scf=conver=9\\Title Card Required\\1,1\C,-2.900515,-0.114143,0.0 00051\H,-3.253372,0.917328,0.001986\H,-3.253574,-0.628166,-0.894151\H, -3.253481,-0.631487,0.892372\C,-0.887989,0.599568,-1.231168\C,-0.88785 7,0.594977,1.233706\C,-0.888067,-1.537394,-0.002704\H,-1.256695,0.0800 21,-2.115808\H,-1.256501,1.625497,-1.219615\H,0.202117,0.593948,-1.221 714\H,-1.256451,0.072127,2.116445\H,0.202249,0.589413,1.224104\H,-1.25 6385,1.620936,1.226024\H,0.202044,-1.526458,-0.002723\H,-1.256674,-2.0 43677,0.889626\H,-1.256741,-2.04035,-0.896886\N,-1.391084,-0.114261,-0 .000029\\Version=ES64L-G09RevD.01\HF=-214.1812732\RMSD=7.503e-10\RMSF= 5.056e-07\ZeroPoint=0.1641023\Thermal=0.170749\Dipole=-0.0000113,0.000 0086,-0.0000005\DipoleDeriv=0.4310933,-0.0000176,-0.0000189,-0.0000211 ,0.0707009,0.0000005,-0.0000191,-0.0000004,0.0707182,0.0590514,-0.0299 683,-0.0000534,0.0250377,-0.0181386,-0.0002378,0.0000493,-0.0002348,0. 1089831,0.0590556,0.0149262,0.0259616,-0.0124785,0.0774108,-0.0549283, -0.021719,-0.0549261,0.0134312,0.0590552,0.0150284,-0.0259104,-0.01255 39,0.0770012,0.055166,0.0216673,0.0551611,0.0138416,0.1107547,0.056806 9,-0.0979677,0.0568296,0.1513137,-0.1390261,-0.0979754,-0.139017,0.310 4745,0.1107764,0.0564578,0.0982002,0.0564793,0.1502789,0.1384234,0.098 2074,0.1384122,0.3114869,0.1107487,-0.1132306,-0.0002125,-0.1132199,0. 3910768,0.0006036,-0.0002124,0.0006025,0.0707163,0.0744023,-0.0488199, -0.0365222,-0.0488924,0.0399679,-0.0514844,-0.0047599,-0.0065787,0.035 5323,0.074419,0.055929,0.0242371,0.0283985,0.0115739,0.0096522,0.04006 18,-0.035265,0.0638932,-0.0080122,-0.0006573,0.0011563,0.0269253,0.093 8659,0.0260545,-0.0464179,0.0260578,0.0640459,0.074408,-0.0489554,0.03 63346,-0.0489035,0.0397508,0.051506,0.0045727,0.0066019,0.0357447,-0.0 080078,-0.0006571,-0.0011503,0.0267476,0.0940608,-0.0259453,0.0465263, -0.025945,0.0638466,0.0744108,0.0560233,-0.0240294,0.028548,0.0114794, -0.0098506,-0.039957,0.0350633,0.0639948,-0.0080235,0.0013299,0.000007 2,-0.0536614,0.0489301,-0.0001104,-0.0000954,-0.0001123,0.1089864,0.07 44078,-0.0072045,0.0605311,0.0203289,0.0617792,-0.0060344,0.0447126,0. 0388766,0.0136884,0.0743995,-0.0069815,-0.0605622,0.0204956,0.0619,0.0 062115,-0.0446409,-0.0386958,0.0135773,-0.3629393,-0.0000094,-0.000001 ,-0.0000597,-0.3629518,-0.0000003,-0.0000005,-0.0000004,-0.3629614\Pol ar=47.6134227,0.0000937,47.6127202,0.0000082,0.0000015,47.6130437\PG=C 01 [X(C4H12N1)]\NImag=0\\0.42157002,0.00004236,0.63913015,0.00001117,- 0.00000131,0.63909674,-0.07387922,0.07219924,0.00013577,0.08761472,0.0 8465357,-0.30767309,-0.00048168,-0.08785210,0.32344179,0.00015860,-0.0 0048087,-0.05078326,-0.00016550,0.00051683,0.04754170,-0.07399040,-0.0 3600468,-0.06264454,0.00494791,0.00378716,0.00951546,0.08775153,-0.042 20972,-0.11458581,-0.11098098,-0.01013868,-0.01087552,-0.02469824,0.04 378864,0.11604580,-0.07343498,-0.11097473,-0.24382357,0.00144242,0.001 92989,0.00214771,0.07619747,0.11918157,0.25485065,-0.07397549,-0.03622 641,0.06249238,0.00494671,0.00382217,-0.00950155,0.00495054,0.00634826 ,-0.00803615,0.08773500,-0.04247154,-0.11541346,0.11146371,-0.01013104 ,-0.01096013,0.02465026,0.00631696,0.00874906,-0.01326592,0.04406002,0 .11693559,0.07325953,0.11145730,-0.24301105,-0.00148037,-0.00197924,0. 00223355,0.00805739,0.01336280,-0.01748298,-0.07601659,-0.11970092,0.2 5397862,-0.02023323,-0.01863807,0.03213988,0.00116453,-0.00081186,0.00 047724,0.00115848,-0.00001419,0.00094649,-0.00625501,0.00024060,-0.000 41397,0.61496196,-0.00633144,0.00020559,0.00164753,0.00193620,0.000514 77,-0.00107092,0.00021568,-0.00020319,0.00039829,0.00120592,0.00003472 ,-0.00047583,-0.03425475,0.59041035,0.01092063,0.00165078,-0.00168673, -0.00135786,-0.00001136,0.00018362,-0.00235852,-0.00066376,0.00089971, -0.00207929,-0.00047581,0.00058000,0.05910542,0.08389599,0.49444117,-0 .02023799,-0.01851796,-0.03220689,0.00116499,-0.00080963,-0.00048030,- 0.00625477,0.00023913,0.00041556,0.00115864,-0.00001079,-0.00094628,0. 00576139,0.00649159,0.00709006,0.61494656,-0.00629089,0.00021765,-0.00 163992,0.00193067,0.00051068,0.00107177,0.00119819,0.00003118,0.000473 68,0.00020686,-0.00020409,-0.00040240,0.00651888,0.01035434,0.01009715 ,-0.03404293,0.59103251,-0.01094226,-0.00164166,-0.00169426,0.00136472 ,0.00001277,0.00018749,0.00208453,0.00047373,0.00058330,0.00235929,0.0 0065966,0.00090049,-0.00707051,-0.00991783,-0.03783181,-0.05924516,-0. 08353344,0.49383030,-0.02022615,0.03715639,0.00007069,-0.00625506,-0.0 0047837,-0.00000056,0.00115629,0.00083316,0.00046907,0.00115620,0.0008 3423,-0.00046554,0.00575902,-0.00939105,-0.00211232,0.00576002,-0.0094 0136,0.00207665,0.61496472,0.01263000,-0.00265549,-0.00000776,-0.00240 254,0.00085530,0.00000222,-0.00215071,0.00073607,-0.00012205,-0.002154 27,0.00073929,0.00012511,0.00289876,-0.02588828,0.01081445,0.00286295, -0.02573249,-0.01090435,0.06828627,0.44584587,0.00002455,-0.00000884,0 .00115780,-0.00000417,0.00000207,-0.00024093,-0.00100440,0.00095097,-0 .00003859,0.00099654,-0.00094824,-0.00004194,-0.00917360,0.03086828,-0 .00161288,0.00918328,-0.03095731,-0.00176970,0.00012870,-0.00035954,0. 63910218,0.00119997,0.00063769,0.00134278,-0.00009772,0.00008721,0.000 05373,-0.00030572,-0.00044962,0.00033015,-0.00001276,0.00004363,-0.000 17531,-0.08580697,-0.04935116,-0.08240927,-0.00111854,-0.00124375,0.00 165489,-0.00011258,0.00037271,-0.00031665,0.08574361,0.00083929,0.0002 4329,0.00013327,-0.00017697,-0.00015077,-0.00020919,-0.00008463,0.0003 3000,-0.00001999,0.00022656,-0.00002283,0.00010816,-0.04936532,-0.1203 4835,-0.11616736,-0.00124600,-0.00200772,0.00234426,0.00017266,0.00155 870,0.00130947,0.05381942,0.12339661,-0.00198118,-0.00088786,0.0004123 9,0.00018460,0.00001613,-0.00007414,0.00083310,0.00038089,0.00032012,0 .00005555,0.00019441,0.00032434,-0.07521997,-0.10600050,-0.22624169,0. 00276648,0.00391595,-0.00251398,-0.00017183,-0.00216555,0.00041241,0.0 8119079,0.11436458,0.24954215,0.00119715,-0.00147540,0.00010929,-0.000 28157,-0.00006913,0.00055695,-0.00009755,-0.00008737,-0.00004795,-0.00 001264,0.00013054,-0.00012497,-0.08577571,0.09600212,0.00190090,-0.000 11468,0.00009187,-0.00047944,-0.00111860,-0.00081792,0.00190133,0.0043 4710,-0.01161821,0.00034180,0.08567151,0.00130218,0.00004925,-0.000776 17,-0.00068752,0.00046738,0.00029653,-0.00007449,-0.00017708,0.0000320 5,-0.00016069,0.00036890,-0.00002989,0.08976876,-0.29592094,-0.0055576 4,0.00006636,0.00032870,-0.00146203,-0.00178152,0.00030990,0.00258959, 0.00546445,-0.01073197,0.00038125,-0.09713362,0.31705393,-0.00171365,0 .00024480,0.00061237,0.00049046,-0.00009869,0.00016774,0.00024419,-0.0 0019627,-0.00004855,-0.00016909,-0.00011621,-0.00006755,0.00548057,-0. 01571748,-0.05069715,-0.00023853,0.00201440,0.00164354,0.00245542,0.00 101755,-0.00483215,0.01024246,-0.02366795,0.00259944,-0.00637935,0.003 57911,0.05589386,0.00097203,-0.00104129,0.00179544,0.00016751,-0.00002 936,-0.00014396,0.00016765,0.00013944,-0.00004612,-0.00028161,0.000006 37,-0.00001081,-0.33100503,0.00313092,-0.00532956,0.00023077,0.0001883 8,-0.00121283,0.00023292,0.00096045,-0.00076646,-0.00717606,0.00141528 ,0.00026381,-0.00716688,-0.00093117,-0.00109390,0.35246427,-0.00007560 ,-0.00178326,0.00266003,-0.00023275,0.00026397,0.00015411,0.00023471,- 0.00000870,0.00008062,-0.00108240,0.00061465,0.00007997,0.00936430,-0. 05073087,-0.00007311,0.00020850,-0.00001541,-0.00094141,-0.00182177,0. 00102384,-0.00014983,-0.01563519,0.00073571,0.00047806,0.03009953,0.00 314090,0.00038532,-0.00291885,0.05036947,0.00013034,0.00265983,-0.0048 2869,-0.00013711,-0.00007536,-0.00014298,0.00013411,0.00031027,0.00012 972,0.00186686,0.00007980,0.00052298,-0.01609031,-0.00007388,-0.050640 45,0.00197948,0.00044443,0.00164339,0.00080474,-0.00153454,0.00060800, -0.02573310,0.00176791,0.00264875,0.00078736,-0.00090013,0.00024075,0. 00492356,-0.00482668,0.05585735,0.00119996,0.00064287,-0.00134045,-0.0 0009797,0.00008704,-0.00005332,-0.00001275,0.00004295,0.00017552,-0.00 030507,-0.00044831,-0.00033175,-0.00111899,-0.00123795,-0.00165961,-0. 08578619,-0.04964531,0.08220578,-0.00011261,0.00037199,0.00031818,0.00 085237,0.00027190,-0.00062621,-0.00010601,-0.00014866,0.00007366,0.000 33611,-0.00007961,-0.00024669,0.08572137,0.00083194,0.00024033,-0.0001 3391,-0.00017605,-0.00015133,0.00020899,0.00022675,-0.00002168,-0.0001 0947,-0.00008161,0.00033127,0.00002001,-0.00123598,-0.00198443,-0.0023 4219,-0.04963221,-0.12118096,0.11656630,0.00017182,0.00155483,-0.00130 554,0.00026949,0.00104379,-0.00088219,-0.00023623,0.00025577,-0.000235 18,0.00000769,-0.00018659,-0.00000952,0.05410839,0.12425571,0.00198407 ,0.00088724,0.00041506,-0.00018545,-0.00001667,-0.00007340,-0.00005468 ,-0.00019570,0.00032317,-0.00083364,-0.00038059,0.00031894,-0.00277132 ,-0.00391379,-0.00253684,0.07501696,0.10639906,-0.22542946,0.00017278, 0.00216867,0.00041495,0.00062703,0.00088992,-0.00104028,-0.00008750,0. 00001083,0.00013918,0.00003925,-0.00007938,0.00013924,-0.08096755,-0.1 1484184,0.24870508,0.00097181,-0.00103489,-0.00179991,0.00016755,-0.00 002989,0.00014380,-0.00028181,0.00000631,0.00001092,0.00016763,0.00013 924,0.00004664,0.00023084,0.00018381,0.00121378,-0.33100066,0.00310621 ,0.00537385,0.00023313,0.00095789,0.00077010,0.00033613,0.00000785,-0. 00003923,-0.00011761,0.00000058,-0.00009206,0.00063218,0.00009657,-0.0 0035876,-0.00717297,0.00141613,-0.00025715,0.35246153,-0.00007535,-0.0 0176346,-0.00264854,-0.00023328,0.00026427,-0.00015257,-0.00107543,0.0 0061525,-0.00007951,0.00023518,-0.00000725,-0.00008115,0.00021570,-0.0 0001691,0.00093506,0.00929921,-0.05073129,0.00007186,-0.00181867,0.001 01743,0.00015152,-0.00008052,-0.00018693,0.00007816,0.00027822,-0.0000 1973,-0.00008552,0.00009570,0.00046478,0.00010099,-0.01573141,0.000744 14,-0.00048305,-0.00289452,0.05033267,-0.00013125,-0.00264834,-0.00484 828,0.00013621,0.00007687,-0.00014330,-0.00187080,-0.00007945,0.000522 58,-0.00013324,-0.00031080,0.00012828,-0.00197838,-0.00045089,0.001645 26,0.01615746,0.00007443,-0.05064288,-0.00081137,0.00153608,0.00061423 ,0.00024636,0.00000832,0.00013956,0.00004994,0.00011678,-0.00018671,0. 00035942,-0.00009605,-0.00074303,0.02567595,-0.00177500,0.00263716,-0. 00496968,0.00480540,0.05589545,0.00119719,-0.00147595,-0.00011511,-0.0 0028010,-0.00006665,-0.00055680,-0.00001261,0.00013006,0.00012545,-0.0 0009749,-0.00008729,0.00004772,-0.00011438,0.00008962,0.00047971,-0.08 578026,0.09601482,-0.00153828,-0.00111909,-0.00081094,-0.00190479,-0.0 0010599,-0.00023654,0.00008663,0.00042520,0.00002424,0.00021036,-0.000 11766,0.00027847,-0.00004900,0.00434605,-0.01161391,-0.00038520,-0.007 16729,0.03010183,-0.00067382,0.08567485,0.00129659,0.00004715,0.000774 20,-0.00068609,0.00046891,-0.00029542,-0.00016131,0.00036837,0.0000315 5,-0.00007365,-0.00017774,-0.00003253,0.00006556,0.00033082,0.00145780 ,0.08979223,-0.29599326,0.00463144,-0.00177261,0.00032324,-0.00257032, -0.00014839,0.00025494,-0.00001038,0.00002506,0.00067075,-0.00031023,0 .00000021,-0.00001965,-0.00011610,0.00550279,-0.01081875,-0.00043197,- 0.00093539,0.00313952,0.00091084,-0.09716044,0.31707038,0.00171854,-0. 00024701,0.00061406,-0.00049269,0.00010028,0.00016735,0.00016850,0.000 11781,-0.00006705,-0.00024436,0.00019601,-0.00004789,0.00023869,-0.002 01928,0.00164142,-0.00514208,0.01479157,-0.05061904,-0.00246234,-0.000 99828,-0.00484506,-0.00007418,0.00023565,0.00014003,-0.00021055,0.0003 1223,-0.00074324,0.00009213,0.00008604,-0.00018676,-0.01022243,0.02361 902,0.00268744,0.00109119,-0.00037773,0.00024239,0.00601366,-0.0025898 7,0.05586841,0.00097257,0.00207550,0.00000380,-0.00028140,-0.00001258, 0.00000002,0.00016773,-0.00011015,0.00009719,0.00016768,-0.00010977,-0 .00009759,0.00023174,-0.00114205,0.00044391,0.00023201,-0.00114099,-0. 00044824,-0.33100390,-0.00613775,-0.00000144,-0.00011843,0.00008009,-0 .00004665,0.00033597,0.00002988,-0.00002621,0.00061680,0.00026388,-0.0 0025870,-0.00011822,0.00007969,0.00004685,0.00061714,0.00026342,0.0002 5959,0.00033597,0.00002977,0.00002628,0.35244379,0.00015038,-0.0063711 7,-0.00001141,0.00215774,0.00047670,-0.00000046,-0.00000225,-0.0000753 1,0.00027157,-0.00000127,-0.00007414,-0.00027258,0.00160525,0.00145305 ,-0.00129083,0.00160084,0.00144917,0.00129552,-0.01857485,-0.05063748, 0.00000135,-0.00018008,-0.00013369,0.00018187,-0.00017405,0.00009682,- 0.00015422,-0.00033519,-0.00045639,0.00042395,-0.00018067,-0.00013317, -0.00018221,-0.00033514,-0.00045183,-0.00042655,-0.00017333,0.00009597 ,0.00015513,0.00566027,0.05870787,0.00000026,-0.00001156,-0.00024046,0 .00000408,-0.00000035,0.00066083,0.00027004,0.00004169,0.00019618,-0.0 0027005,-0.00004268,0.00019506,-0.00116729,0.00009440,0.00018574,0.001 17297,-0.00008898,0.00019038,-0.00002501,0.00000105,-0.05078192,-0.000 21880,-0.00001940,-0.00007579,0.00019219,-0.00008415,-0.00014351,0.000 08729,0.00061990,0.00016771,0.00021820,0.00001937,-0.00007639,-0.00008 825,-0.00062254,0.00016388,-0.00019287,0.00008507,-0.00014262,-0.00000 047,0.00002104,0.04753749,0.00119561,0.00084190,-0.00121708,-0.0000126 1,-0.00017392,0.00004975,-0.00009652,0.00000060,-0.00010110,-0.0002845 2,0.00050492,0.00022365,-0.00111820,0.00205467,0.00024985,-0.00011295, -0.00046138,-0.00016396,-0.08577798,-0.04667795,0.08392432,-0.00010603 ,0.00000990,0.00016555,0.00085217,0.00040817,-0.00054690,0.00033586,0. 00025373,-0.00005363,0.00041976,-0.00019772,-0.00008361,-0.00011842,-0 .00009642,0.00026669,-0.00010604,0.00004320,-0.00024823,-0.00716965,-0 .01446543,0.02640763,0.08570175,-0.00213176,0.00069854,0.00062221,-0.0 0006564,0.00010680,-0.00026894,0.00024730,-0.00000876,-0.00009842,0.00 075037,0.00016984,-0.00028751,0.00301818,-0.00509845,-0.00213231,-0.00 023760,0.00107352,0.00244223,-0.04045149,-0.10354656,0.09633601,0.0001 9345,0.00007121,0.00011620,-0.00067798,-0.00052261,0.00178644,-0.00003 775,0.00002079,-0.00019787,0.00017060,-0.00037720,-0.00091082,-0.00008 137,-0.00015855,-0.00016486,0.00013845,0.00026680,-0.00022870,-0.00047 819,0.00120327,-0.00073986,0.04338074,0.11893819,0.00026141,-0.0003997 4,-0.00003590,-0.00022386,-0.00018281,0.00019485,0.00005978,0.00012818 ,-0.00021687,-0.00034571,0.00011420,0.00048432,-0.00030407,-0.00056022 ,0.00057706,-0.00006428,-0.00102083,0.00090220,0.08036195,0.10647955,- 0.24306961,0.00016127,-0.00012965,0.00032378,0.00007749,0.00001437,0.0 0052618,0.00001247,-0.00012847,-0.00006781,0.00012415,-0.00031073,0.00 030908,-0.00004670,0.00003442,-0.00004819,-0.00009148,0.00001699,0.000 12854,-0.00135901,-0.00202832,0.00219187,-0.08718181,-0.11181043,0.254 03380,0.00119524,0.00083754,0.00121984,-0.00001261,-0.00017370,-0.0000 5039,-0.00028434,0.00050475,-0.00022200,-0.00009659,0.00000024,0.00010 104,-0.00011270,-0.00046176,0.00016252,-0.00111817,0.00205554,-0.00024 202,-0.08579000,-0.04637232,-0.08410917,0.00041983,-0.00019814,0.00008 290,-0.00010601,0.00004228,0.00024840,-0.00011846,-0.00009509,-0.00026 711,-0.00010608,0.00001053,-0.00016547,0.00033587,0.00025355,0.0000545 3,0.00085223,0.00040613,0.00054835,-0.00717134,-0.01436637,-0.02646084 ,0.00434492,0.00610500,0.00988140,0.08571389,-0.00213046,0.00069920,-0 .00061915,-0.00006638,0.00010508,0.00026858,0.00074964,0.00016992,0.00 028663,0.00024764,-0.00000870,0.00009910,-0.00023803,0.00107850,-0.002 44132,0.00301732,-0.00510836,0.00211081,-0.04015941,-0.10279435,-0.095 81345,0.00017115,-0.00037922,0.00090892,0.00013809,0.00026593,0.000229 18,-0.00008177,-0.00015907,0.00016435,0.00019403,0.00007114,-0.0001172 0,-0.00003770,0.00001952,0.00019817,-0.00067791,-0.00051590,-0.0017902 6,-0.00048315,0.00119334,0.00073603,0.00614265,0.00934820,0.01207590,0 .04306450,0.11810553,-0.00026905,0.00040220,-0.00003640,0.00022362,0.0 0018248,0.00019651,0.00034841,-0.00011454,0.00048511,-0.00005884,-0.00 012739,-0.00021690,0.00006342,0.00102171,0.00089697,0.00031541,0.00053 899,0.00058695,-0.08052459,-0.10595372,-0.24381052,-0.00012323,0.00030 819,0.00031349,0.00009204,-0.00001647,0.00012928,0.00004655,-0.0000345 6,-0.00004764,-0.00016051,0.00012867,0.00032385,-0.00001266,0.00012875 ,-0.00006660,-0.00008003,-0.00001828,0.00051945,0.00135779,0.00202566, 0.00220391,-0.00986019,-0.01197654,-0.01748038,0.08735497,0.11130076,0 .25485171,-0.14912907,-0.00001886,0.00000298,-0.01897566,-0.00192996,- 0.00000315,-0.01896366,0.00097644,0.00167806,-0.01896121,0.00098200,-0 .00167278,-0.09772774,-0.00914035,0.01573967,-0.09773018,-0.00908483,- 0.01577700,-0.09774632,0.01818340,0.00003367,0.00206178,0.00608286,-0. 00788615,0.00206816,0.00381077,-0.00918582,-0.01029039,-0.01885843,0.0 3256796,0.00206125,0.00605128,0.00790462,-0.01029503,-0.01873721,-0.03 263761,0.00206940,0.00377632,0.00919952,-0.01025846,0.03761414,0.00007 092,0.00205285,-0.00984231,-0.00132301,0.00205432,-0.00985021,0.001286 89,0.51770997,-0.00002955,-0.09128543,-0.00000011,0.03462519,0.0023351 9,0.00000733,-0.01721152,-0.00108961,0.00198424,-0.01732269,-0.0010750 0,-0.00199040,-0.00913780,-0.10419071,0.02230447,-0.00908101,-0.104024 17,-0.02220786,0.01819659,-0.14270981,-0.00009618,0.00602951,0.0063272 3,-0.01106994,-0.01447552,-0.01563590,0.03132496,-0.00056906,-0.003274 17,0.00178256,0.00607936,0.00635714,0.01119749,-0.00056571,-0.00326163 ,-0.00177494,-0.01447451,-0.01551155,-0.03136263,0.00113212,-0.0063430 1,-0.00000904,0.00843233,-0.02218501,-0.00229240,0.00838733,-0.0220907 5,0.00220410,-0.00001505,0.51765722,0.00000329,-0.00000023,-0.09131982 ,0.00006512,0.00000885,-0.00222333,-0.02998002,0.00198101,0.00121937,0 .02991789,-0.00198949,0.00120175,0.01573770,0.02227444,-0.12980339,-0. 01577412,-0.02217853,-0.12996689,0.00003355,-0.00009890,-0.09126626,0. 01320110,0.01874379,-0.02723058,0.00132048,0.00149375,-0.00523348,0.00 098373,0.00178542,-0.00530053,-0.01318292,-0.01861679,-0.02725680,-0.0 0098592,-0.00177554,-0.00530979,-0.00137613,-0.00153278,-0.00535745,0. 00000291,-0.00000950,-0.00223236,-0.01183096,0.02751317,0.00124708,0.0 1186306,-0.02759704,0.00115120,0.00000124,-0.00000164,0.51768127\\0.00 000165,0.00000040,0.00000025,-0.00000053,0.,0.,-0.00000059,-0.00000015 ,-0.00000040,-0.00000045,-0.00000016,0.00000013,0.00000080,0.00000098, -0.00000067,-0.00000007,0.00000129,0.00000046,-0.00000044,-0.00000108, -0.00000003,-0.00000041,-0.00000044,0.00000008,-0.00000032,-0.00000028 ,0.00000037,-0.00000015,-0.00000030,0.00000030,-0.00000045,-0.00000057 ,-0.00000004,0.00000057,-0.00000021,-0.00000033,-0.00000012,-0.0000004 6,-0.00000040,0.00000081,0.00000035,0.00000010,-0.00000025,0.00000040, 0.00000005,-0.00000023,0.00000048,-0.00000007,0.00000017,-0.00000027,0 .00000019\\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 21 minutes 32.1 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:32:02 2014.