Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79942/Gau-20132.inp" -scrdir="/home/scan-user-1/run/79942/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20133. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412425.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5,140=1/1,2,3; 4//1; 5/5=2,38=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; -------------------- [N(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.45827 -0.70117 0.25782 H -2.81099 -1.21738 1.15092 H -2.81031 0.33061 0.25836 H -2.81101 -1.21644 -0.63581 C -0.44561 -2.12481 0.25767 H -0.81424 -2.62952 -0.63561 H 0.64451 -2.1135 0.25773 H -0.81433 -2.62971 1.15081 C -0.44586 0.01031 -0.97472 H -0.81464 1.03622 -0.96453 H 0.64429 0.00494 -0.96561 H -0.81486 -0.5108 -1.85834 C -0.44583 0.01008 1.49043 H -0.81473 -0.51124 2.37397 H 0.64432 0.0048 1.48125 H -0.81469 1.03598 1.48049 N -0.94873 -0.70153 0.2578 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 -2.458271 -0.701174 0.257818 2 1 0 -2.810987 -1.217377 1.150921 3 1 0 -2.810314 0.330608 0.258364 4 1 0 -2.811013 -1.216444 -0.635813 5 6 0 -0.445612 -2.124813 0.257671 6 1 0 -0.814244 -2.629515 -0.635610 7 1 0 0.644506 -2.113498 0.257725 8 1 0 -0.814332 -2.629707 1.150809 9 6 0 -0.445855 0.010306 -0.974717 10 1 0 -0.814638 1.036225 -0.964530 11 1 0 0.644292 0.004935 -0.965611 12 1 0 -0.814860 -0.510799 -1.858343 13 6 0 -0.445827 0.010082 1.490433 14 1 0 -0.814731 -0.511241 2.373971 15 1 0 0.644320 0.004797 1.481250 16 1 0 -0.814691 1.035976 1.480488 17 7 0 -0.948727 -0.701528 0.257800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090187 1.786873 0.000000 4 H 1.090186 1.786734 1.786875 0.000000 5 C 2.465268 2.686324 3.408945 2.686740 0.000000 6 H 2.686920 3.028665 3.680464 2.446192 1.090213 7 H 3.409088 3.679846 4.231954 3.680180 1.090177 8 H 2.686858 2.445671 3.680199 3.029202 1.090215 9 C 2.464785 3.408723 2.685842 2.685841 2.465261 10 H 2.685930 3.679574 2.444604 3.027885 3.409123 11 H 3.408998 4.232341 3.679467 3.679629 2.687031 12 H 2.686109 3.679599 3.028242 2.444819 2.686801 13 C 2.464783 2.686244 2.685429 3.408723 2.465254 14 H 2.686150 2.445305 3.027681 3.679844 2.686743 15 H 3.408996 3.679942 3.679144 4.232341 2.687068 16 H 2.685883 3.028434 2.444104 3.679324 3.409118 17 N 1.509544 2.128797 2.128570 2.128801 1.509591 6 7 8 9 10 6 H 0.000000 7 H 1.786693 0.000000 8 H 1.786419 1.786695 0.000000 9 C 2.686886 2.686698 3.409297 0.000000 10 H 3.680467 3.680185 4.232460 1.090236 0.000000 11 H 3.029283 2.446285 3.680782 1.090198 1.786627 12 H 2.446228 3.029214 3.680322 1.090188 1.786669 13 C 3.409291 2.686631 2.686936 2.465150 2.686231 14 H 3.680307 3.029042 2.446226 3.409075 3.679707 15 H 3.680775 2.446260 3.029434 2.687059 3.028901 16 H 4.232457 3.680162 3.680478 2.686274 2.445018 17 N 2.129178 2.128861 2.129179 1.509532 2.128816 11 12 13 14 15 11 H 0.000000 12 H 1.786638 0.000000 13 C 2.687106 3.409077 0.000000 14 H 3.680760 4.232314 1.090187 0.000000 15 H 2.446861 3.680751 1.090198 1.786638 0.000000 16 H 3.029039 3.679715 1.090238 1.786671 1.786629 17 N 2.129210 2.128934 1.509530 2.128930 2.129207 16 17 16 H 0.000000 17 N 2.128815 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): 4.6175779 4.6170460 4.6161191 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 213.0788618011 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= 6.02D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272626 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -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=43403637. 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= 7.43D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.77D-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= 1.24D-09 6.43D-06. 7 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.43D-13 1.33D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.36D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 265 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00430 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62473 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73115 0.73117 0.73117 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27471 1.27489 1.27517 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69263 1.69278 Alpha virt. eigenvalues -- 1.69290 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47831 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23313 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96306 Alpha virt. eigenvalues -- 4.31122 4.33162 4.33171 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928663 0.390123 0.390125 0.390123 -0.045865 -0.002985 2 H 0.390123 0.499905 -0.023020 -0.023030 -0.002986 -0.000389 3 H 0.390125 -0.023020 0.499947 -0.023020 0.003862 0.000010 4 H 0.390123 -0.023030 -0.023020 0.499904 -0.002984 0.003153 5 C -0.045865 -0.002986 0.003862 -0.002984 4.928721 0.390106 6 H -0.002985 -0.000389 0.000010 0.003153 0.390106 0.499868 7 H 0.003860 0.000011 -0.000193 0.000010 0.390117 -0.023024 8 H -0.002990 0.003156 0.000011 -0.000389 0.390106 -0.023052 9 C -0.045935 0.003864 -0.002994 -0.002991 -0.045874 -0.002988 10 H -0.002996 0.000011 0.003163 -0.000390 0.003861 0.000011 11 H 0.003861 -0.000192 0.000010 0.000011 -0.002985 -0.000388 12 H -0.002995 0.000011 -0.000390 0.003161 -0.002985 0.003153 13 C -0.045935 -0.002989 -0.002996 0.003864 -0.045875 0.003858 14 H -0.002991 0.003158 -0.000390 0.000011 -0.002984 0.000010 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002985 0.000010 16 H -0.003000 -0.000389 0.003166 0.000011 0.003861 -0.000192 17 N 0.240595 -0.028861 -0.028877 -0.028861 0.240664 -0.028829 7 8 9 10 11 12 1 C 0.003860 -0.002990 -0.045935 -0.002996 0.003861 -0.002995 2 H 0.000011 0.003156 0.003864 0.000011 -0.000192 0.000011 3 H -0.000193 0.000011 -0.002994 0.003163 0.000010 -0.000390 4 H 0.000010 -0.000389 -0.002991 -0.000390 0.000011 0.003161 5 C 0.390117 0.390106 -0.045874 0.003861 -0.002985 -0.002985 6 H -0.023024 -0.023052 -0.002988 0.000011 -0.000388 0.003153 7 H 0.499873 -0.023024 -0.002984 0.000010 0.003154 -0.000389 8 H -0.023024 0.499868 0.003858 -0.000192 0.000010 0.000010 9 C -0.002984 0.003858 4.928689 0.390110 0.390110 0.390117 10 H 0.000010 -0.000192 0.390110 0.499964 -0.023034 -0.023034 11 H 0.003154 0.000010 0.390110 -0.023034 0.499860 -0.023033 12 H -0.000389 0.000010 0.390117 -0.023034 -0.023033 0.499912 13 C -0.002985 -0.002988 -0.045906 -0.002992 -0.002982 0.003860 14 H -0.000389 0.003153 0.003861 0.000011 0.000010 -0.000192 15 H 0.003154 -0.000388 -0.002982 -0.000389 0.003149 0.000010 16 H 0.000010 0.000011 -0.002992 0.003161 -0.000389 0.000011 17 N -0.028854 -0.028828 0.240665 -0.028853 -0.028827 -0.028845 13 14 15 16 17 1 C -0.045935 -0.002991 0.003861 -0.003000 0.240595 2 H -0.002989 0.003158 0.000010 -0.000389 -0.028861 3 H -0.002996 -0.000390 0.000011 0.003166 -0.028877 4 H 0.003864 0.000011 -0.000192 0.000011 -0.028861 5 C -0.045875 -0.002984 -0.002985 0.003861 0.240664 6 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 7 H -0.002985 -0.000389 0.003154 0.000010 -0.028854 8 H -0.002988 0.003153 -0.000388 0.000011 -0.028828 9 C -0.045906 0.003861 -0.002982 -0.002992 0.240665 10 H -0.002992 0.000011 -0.000389 0.003161 -0.028853 11 H -0.002982 0.000010 0.003149 -0.000389 -0.028827 12 H 0.003860 -0.000192 0.000010 0.000011 -0.028845 13 C 4.928690 0.390118 0.390110 0.390110 0.240665 14 H 0.390118 0.499912 -0.023034 -0.023034 -0.028847 15 H 0.390110 -0.023034 0.499860 -0.023034 -0.028827 16 H 0.390110 -0.023034 -0.023034 0.499965 -0.028852 17 N 0.240665 -0.028847 -0.028827 -0.028852 6.780517 Mulliken charges: 1 1 C -0.195517 2 H 0.181611 3 H 0.181574 4 H 0.181612 5 C -0.195773 6 H 0.181671 7 H 0.181643 8 H 0.181669 9 C -0.195627 10 H 0.181581 11 H 0.181656 12 H 0.181618 13 C -0.195627 14 H 0.181620 15 H 0.181656 16 H 0.181579 17 N -0.396945 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349209 9 C 0.349228 13 C 0.349228 17 N -0.396945 APT charges: 1 1 C 0.190931 2 H 0.049940 3 H 0.049963 4 H 0.049941 5 C 0.190806 6 H 0.049993 7 H 0.049955 8 H 0.049990 9 C 0.190867 10 H 0.049896 11 H 0.049973 12 H 0.049950 13 C 0.190867 14 H 0.049953 15 H 0.049973 16 H 0.049892 17 N -0.362889 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340775 5 C 0.340744 9 C 0.340685 13 C 0.340685 17 N -0.362889 Electronic spatial extent (au): = 665.9498 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5573 Y= -3.3693 Z= 1.2383 Tot= 5.8013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5172 YY= -23.4718 ZZ= -25.5189 XY= 3.1971 XZ= -1.1749 YZ= -0.8686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9855 YY= 0.0308 ZZ= -2.0163 XY= 3.1971 XZ= -1.1749 YZ= -0.8686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.3323 YYY= 51.8928 ZZZ= -19.9020 XYY= 22.8390 XXY= 15.0916 XXZ= -5.5471 XZZ= 24.7820 YZZ= 18.7021 YYZ= -6.0501 XYZ= 0.8242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -299.7667 YYYY= -244.3775 ZZZZ= -181.8352 XXXY= -47.9048 XXXZ= 17.6160 YYYX= -54.9304 YYYZ= 13.3763 ZZZX= 19.3273 ZZZY= 14.5805 XXYY= -95.2924 XXZZ= -86.1306 YYZZ= -72.5894 XXYZ= 3.8907 YYXZ= 5.8834 ZZXY= -13.6242 N-N= 2.130788618011D+02 E-N=-9.116181020689D+02 KE= 2.120109048216D+02 Exact polarizability: 47.616 0.001 47.624 0.000 0.000 47.618 Approx polarizability: 63.542 0.003 63.553 0.000 0.000 63.543 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 --- -13.0244 -0.0008 -0.0004 0.0007 6.1739 11.9602 Low frequencies --- 179.8943 278.8652 285.7089 Diagonal vibrational polarizability: 1.4010598 1.4021103 1.4006551 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 -- 179.8698 278.8569 285.7042 Red. masses -- 1.0079 1.0329 1.0330 Frc consts -- 0.0192 0.0473 0.0497 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.03 2 1 0.00 -0.23 -0.13 -0.01 0.04 0.00 0.02 0.19 0.14 3 1 0.00 0.00 0.27 0.02 0.04 0.00 0.00 0.00 -0.18 4 1 0.00 0.23 -0.13 -0.01 0.04 0.00 -0.02 -0.19 0.14 5 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02 6 1 -0.23 -0.08 0.14 -0.04 0.00 0.00 0.30 0.12 -0.21 7 1 0.00 0.00 -0.28 -0.03 -0.04 0.00 0.00 0.00 0.35 8 1 0.23 0.08 0.14 -0.04 0.00 0.00 -0.30 -0.12 -0.21 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 10 1 -0.25 -0.09 -0.15 -0.31 -0.12 -0.21 -0.25 -0.07 -0.13 11 1 0.00 0.27 0.15 0.01 0.33 0.21 -0.02 0.25 0.11 12 1 0.25 -0.17 0.00 0.35 -0.25 0.00 0.19 -0.14 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 14 1 -0.25 0.17 0.00 0.35 -0.25 0.00 -0.19 0.14 0.00 15 1 0.00 -0.27 0.15 0.01 0.33 -0.21 0.02 -0.25 0.11 16 1 0.25 0.09 -0.15 -0.31 -0.12 0.21 0.25 0.07 -0.13 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 -- 293.0894 358.1997 359.6780 Red. masses -- 1.0330 2.3376 2.3404 Frc consts -- 0.0523 0.1767 0.1784 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.17 0.00 0.00 0.00 0.17 2 1 0.00 -0.40 -0.22 -0.09 0.24 0.00 0.15 0.00 0.23 3 1 0.00 0.00 0.48 0.17 0.23 0.00 0.00 0.00 0.25 4 1 0.00 0.40 -0.22 -0.09 0.24 0.00 -0.15 0.00 0.23 5 6 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 -0.17 6 1 0.27 0.08 -0.14 0.26 0.00 0.00 -0.05 0.15 -0.24 7 1 0.00 0.00 0.36 0.16 0.25 0.00 0.00 0.00 -0.25 8 1 -0.27 -0.08 -0.14 0.26 0.00 0.00 0.05 -0.15 -0.24 9 6 -0.01 -0.02 -0.02 -0.08 -0.12 -0.10 0.14 -0.10 0.00 10 1 0.03 -0.01 -0.01 -0.08 -0.12 -0.22 0.25 -0.06 -0.13 11 1 -0.01 -0.07 -0.05 -0.08 -0.12 -0.21 0.14 -0.21 0.13 12 1 -0.06 -0.01 0.00 -0.17 -0.25 0.01 0.20 -0.14 0.00 13 6 0.01 0.02 -0.02 -0.08 -0.12 0.10 -0.14 0.10 0.00 14 1 0.06 0.01 0.00 -0.17 -0.25 -0.01 -0.20 0.14 0.00 15 1 0.01 0.07 -0.05 -0.08 -0.12 0.21 -0.14 0.21 0.13 16 1 -0.03 0.01 -0.01 -0.08 -0.12 0.22 -0.25 0.06 -0.12 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 -- 452.6556 454.0193 454.8014 Red. masses -- 2.3567 2.3601 2.3625 Frc consts -- 0.2845 0.2866 0.2879 IR Inten -- 0.2490 0.2453 0.2431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 0.00 0.18 -0.05 0.00 0.00 0.00 0.13 2 1 0.05 -0.22 0.00 0.22 -0.09 -0.01 0.24 0.00 0.23 3 1 -0.33 -0.21 0.00 0.06 -0.10 0.00 0.00 0.00 0.25 4 1 0.05 -0.22 0.00 0.22 -0.09 0.01 -0.24 0.00 0.23 5 6 -0.06 0.19 0.00 -0.12 -0.03 0.00 0.00 0.00 0.13 6 1 -0.04 0.17 0.00 -0.27 0.07 0.01 0.08 -0.23 0.23 7 1 -0.06 0.20 0.00 -0.12 -0.33 0.00 0.00 0.00 0.24 8 1 -0.04 0.17 0.00 -0.27 0.07 -0.01 -0.08 0.23 0.23 9 6 0.09 -0.07 -0.08 -0.06 0.02 -0.13 0.09 0.13 -0.09 10 1 0.22 -0.02 -0.31 -0.16 -0.01 -0.15 0.09 0.13 0.02 11 1 0.08 -0.23 0.02 -0.06 0.10 -0.35 0.09 0.12 0.02 12 1 0.10 -0.21 -0.01 -0.22 -0.08 -0.01 0.16 0.23 -0.18 13 6 0.09 -0.07 0.08 -0.06 0.02 0.13 -0.09 -0.13 -0.09 14 1 0.10 -0.21 0.00 -0.21 -0.08 0.01 -0.16 -0.23 -0.18 15 1 0.08 -0.23 -0.02 -0.06 0.10 0.35 -0.09 -0.12 0.02 16 1 0.22 -0.02 0.31 -0.16 -0.01 0.15 -0.09 -0.13 0.02 17 7 -0.06 0.14 0.00 0.14 0.06 0.00 0.00 0.00 -0.15 10 11 12 A A A Frequencies -- 735.5049 938.6682 938.9871 Red. masses -- 3.9966 2.6869 2.6777 Frc consts -- 1.2738 1.3948 1.3910 IR Inten -- 0.0000 21.6854 21.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.00 0.21 0.03 0.00 0.12 -0.05 0.00 2 1 0.25 0.00 -0.01 0.24 -0.05 -0.03 -0.09 0.10 0.00 3 1 0.25 -0.01 0.00 -0.08 -0.06 0.00 0.43 0.05 0.00 4 1 0.25 0.00 0.01 0.24 -0.05 0.03 -0.09 0.10 0.00 5 6 -0.09 0.25 0.00 0.02 -0.19 0.00 -0.10 0.13 0.00 6 1 -0.08 0.23 0.01 0.14 -0.22 -0.03 0.11 -0.02 0.00 7 1 -0.09 0.23 0.00 0.02 0.16 0.00 -0.10 0.41 0.00 8 1 -0.08 0.23 -0.01 0.14 -0.22 0.03 0.11 -0.02 0.00 9 6 -0.09 -0.12 0.21 -0.05 0.04 -0.01 0.03 0.03 -0.14 10 1 -0.08 -0.12 0.20 0.20 0.13 -0.27 0.01 0.02 0.14 11 1 -0.09 -0.11 0.20 -0.06 -0.23 0.28 0.02 0.05 0.09 12 1 -0.08 -0.11 0.21 0.11 -0.05 -0.02 0.16 0.24 -0.32 13 6 -0.09 -0.12 -0.21 -0.05 0.04 0.01 0.03 0.03 0.14 14 1 -0.08 -0.11 -0.21 0.11 -0.05 0.02 0.16 0.24 0.32 15 1 -0.09 -0.11 -0.20 -0.06 -0.23 -0.28 0.02 0.05 -0.09 16 1 -0.08 -0.12 -0.20 0.20 0.13 0.27 0.01 0.02 -0.14 17 7 0.00 0.00 0.00 -0.20 0.12 0.00 -0.12 -0.20 0.00 13 14 15 A A A Frequencies -- 939.5790 1074.9130 1075.3907 Red. masses -- 2.6865 1.1934 1.1938 Frc consts -- 1.3973 0.8124 0.8134 IR Inten -- 21.8841 0.0058 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 -0.08 0.00 0.00 0.00 0.01 2 1 0.35 0.02 0.09 -0.22 0.16 0.05 -0.05 0.00 -0.01 3 1 0.00 0.00 0.12 0.45 0.07 0.00 0.00 0.00 -0.03 4 1 -0.35 -0.02 0.08 -0.22 0.16 -0.05 0.05 0.01 -0.01 5 6 0.00 0.00 -0.06 0.08 0.03 0.00 0.00 0.00 -0.08 6 1 0.10 -0.35 0.09 -0.22 0.16 0.05 0.08 -0.38 0.10 7 1 0.00 0.00 0.12 0.08 -0.46 0.00 0.00 0.00 0.18 8 1 -0.10 0.35 0.09 -0.22 0.16 -0.05 -0.08 0.38 0.10 9 6 -0.08 -0.12 0.14 -0.04 0.03 0.00 -0.01 0.06 0.03 10 1 -0.03 -0.10 0.23 0.14 0.09 -0.16 0.10 0.11 -0.36 11 1 -0.08 -0.07 0.23 -0.04 -0.16 0.17 -0.01 -0.17 -0.04 12 1 0.07 0.09 -0.05 0.09 -0.06 -0.01 -0.05 -0.26 0.24 13 6 0.08 0.12 0.14 -0.04 0.03 0.00 0.01 -0.06 0.03 14 1 -0.07 -0.09 -0.05 0.09 -0.06 0.01 0.05 0.25 0.24 15 1 0.08 0.07 0.23 -0.04 -0.16 -0.17 0.01 0.17 -0.04 16 1 0.03 0.10 0.23 0.14 0.09 0.17 -0.10 -0.11 -0.36 17 7 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1075.8610 1181.9629 1182.6791 Red. masses -- 1.1937 1.3070 1.3066 Frc consts -- 0.8141 1.0758 1.0768 IR Inten -- 0.0008 0.0010 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.08 0.00 0.00 0.00 0.08 2 1 0.39 0.05 0.10 0.19 -0.13 -0.05 -0.32 -0.05 -0.07 3 1 0.00 0.00 0.19 -0.38 -0.04 0.00 0.00 0.00 -0.16 4 1 -0.39 -0.05 0.10 0.19 -0.13 0.05 0.32 0.05 -0.07 5 6 0.00 0.00 0.02 0.08 0.03 0.00 0.00 0.00 -0.08 6 1 -0.02 0.08 -0.02 -0.18 0.13 0.05 0.06 -0.31 0.07 7 1 0.00 0.00 -0.04 0.08 -0.36 0.00 0.00 0.00 0.15 8 1 0.02 -0.08 -0.02 -0.18 0.13 -0.05 -0.06 0.31 0.07 9 6 0.06 0.01 0.03 -0.04 -0.06 -0.05 0.07 -0.05 0.00 10 1 -0.17 -0.08 -0.01 0.04 -0.03 0.23 -0.19 -0.14 0.23 11 1 0.07 0.15 -0.36 -0.04 0.03 0.22 0.07 0.23 -0.23 12 1 -0.22 -0.11 0.22 0.14 0.20 -0.28 -0.13 0.09 0.00 13 6 -0.06 -0.01 0.03 -0.04 -0.06 0.05 -0.07 0.05 0.00 14 1 0.22 0.11 0.22 0.14 0.20 0.28 0.13 -0.09 0.00 15 1 -0.07 -0.15 -0.36 -0.04 0.03 -0.22 -0.07 -0.23 -0.23 16 1 0.17 0.07 -0.01 0.04 -0.03 -0.23 0.19 0.14 0.23 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 -- 1305.5286 1305.9397 1306.8246 Red. masses -- 2.0707 2.0678 2.0721 Frc consts -- 2.0794 2.0778 2.0849 IR Inten -- 1.1110 1.0553 1.1118 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.00 0.00 0.00 0.11 -0.04 0.09 0.00 2 1 0.08 -0.12 -0.09 -0.32 -0.12 -0.09 0.17 -0.19 -0.08 3 1 -0.26 -0.04 0.00 0.00 0.00 -0.29 -0.29 0.00 0.00 4 1 0.08 -0.12 0.09 0.32 0.12 -0.09 0.17 -0.19 0.08 5 6 0.09 0.05 0.00 0.00 0.00 0.11 -0.05 0.05 0.00 6 1 -0.25 0.09 0.12 0.00 0.34 -0.09 0.11 -0.06 -0.01 7 1 0.09 -0.36 0.00 0.00 0.00 -0.29 -0.05 0.06 0.00 8 1 -0.25 0.09 -0.12 0.00 -0.34 -0.09 0.11 -0.06 0.00 9 6 0.08 0.05 0.02 0.01 0.02 0.08 -0.07 0.08 0.01 10 1 -0.20 -0.05 -0.13 -0.06 -0.01 -0.19 0.18 0.17 -0.25 11 1 0.08 -0.02 -0.26 0.01 -0.05 -0.20 -0.07 -0.31 0.12 12 1 -0.20 -0.12 0.23 -0.05 -0.08 0.16 0.18 -0.22 0.08 13 6 0.08 0.05 -0.02 -0.01 -0.02 0.08 -0.07 0.08 -0.01 14 1 -0.20 -0.12 -0.23 0.05 0.08 0.16 0.18 -0.22 -0.08 15 1 0.08 -0.02 0.26 -0.01 0.05 -0.20 -0.07 -0.31 -0.12 16 1 -0.20 -0.05 0.13 0.06 0.00 -0.20 0.18 0.17 0.25 17 7 -0.18 -0.13 0.00 0.00 0.00 -0.22 0.13 -0.18 0.00 22 23 24 A A A Frequencies -- 1451.5534 1454.0174 1454.3352 Red. masses -- 1.1457 1.1450 1.1450 Frc consts -- 1.4222 1.4263 1.4268 IR Inten -- 5.2598 5.1930 5.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 2 1 -0.18 0.01 -0.07 0.43 -0.09 0.14 -0.02 -0.01 -0.01 3 1 -0.19 -0.07 0.00 0.41 0.16 0.00 0.00 0.00 -0.03 4 1 -0.17 0.01 0.07 0.43 -0.09 -0.14 0.01 0.01 -0.01 5 6 0.03 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.01 6 1 -0.24 0.41 -0.15 -0.04 0.03 0.00 0.01 0.02 -0.01 7 1 0.01 0.50 0.00 0.01 0.02 0.00 0.00 0.00 -0.03 8 1 -0.24 0.41 0.15 -0.04 0.03 0.00 -0.01 -0.02 -0.01 9 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.03 0.04 -0.06 10 1 0.07 0.03 -0.14 0.09 0.03 -0.23 -0.21 -0.06 0.34 11 1 -0.01 0.05 -0.13 0.00 0.12 -0.23 0.01 -0.21 0.34 12 1 0.09 0.08 -0.08 0.10 0.17 -0.13 -0.20 -0.28 0.23 13 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.03 -0.04 -0.06 14 1 0.09 0.08 0.08 0.10 0.17 0.13 0.20 0.28 0.23 15 1 -0.01 0.05 0.13 0.00 0.12 0.23 -0.01 0.21 0.34 16 1 0.07 0.03 0.14 0.10 0.03 0.23 0.21 0.06 0.34 17 7 0.02 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.04 25 26 27 A A A Frequencies -- 1485.6827 1486.2096 1486.7901 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3577 1.3594 1.3595 IR Inten -- 0.0043 0.0305 0.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.00 0.11 0.29 0.22 0.18 -0.22 -0.04 3 1 0.00 0.00 -0.01 -0.19 -0.09 0.00 0.00 0.00 -0.42 4 1 0.00 0.01 0.00 0.11 0.29 -0.22 -0.18 0.22 -0.04 5 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 -0.01 6 1 0.26 -0.09 -0.03 -0.27 -0.20 0.24 -0.09 0.03 0.01 7 1 0.00 0.00 -0.40 0.02 0.25 0.00 0.00 0.00 0.14 8 1 -0.26 0.09 -0.04 -0.26 -0.20 -0.24 0.09 -0.03 0.01 9 6 0.00 -0.03 -0.02 -0.02 0.01 0.00 -0.03 0.00 -0.01 10 1 0.27 0.08 -0.06 0.04 0.03 0.18 0.27 0.10 0.25 11 1 0.00 0.36 0.21 -0.01 -0.06 -0.16 -0.02 0.16 -0.15 12 1 -0.27 -0.01 0.10 0.21 -0.16 0.01 0.18 -0.27 0.07 13 6 0.00 0.03 -0.02 -0.02 0.01 0.00 0.03 0.00 -0.01 14 1 0.27 0.01 0.10 0.20 -0.16 -0.01 -0.18 0.27 0.07 15 1 0.00 -0.36 0.21 -0.01 -0.05 0.16 0.02 -0.16 -0.15 16 1 -0.27 -0.08 -0.06 0.05 0.03 -0.18 -0.27 -0.10 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 -- 1501.2738 1501.8190 1511.1596 Red. masses -- 1.0344 1.0348 1.1774 Frc consts -- 1.3736 1.3751 1.5842 IR Inten -- 0.0149 0.0301 0.0131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.03 0.00 0.06 0.00 0.00 2 1 0.17 -0.19 -0.03 -0.09 -0.25 -0.19 -0.26 0.08 -0.08 3 1 0.00 0.00 -0.36 0.19 0.08 0.00 -0.28 -0.12 0.00 4 1 -0.16 0.19 -0.03 -0.09 -0.25 0.19 -0.26 0.08 0.08 5 6 0.00 0.00 -0.03 0.02 0.01 0.00 -0.02 0.06 0.00 6 1 -0.24 0.10 0.03 -0.19 -0.16 0.18 0.13 -0.23 0.10 7 1 0.00 0.00 0.37 0.01 0.19 0.00 -0.01 -0.27 0.00 8 1 0.24 -0.09 0.03 -0.19 -0.16 -0.18 0.13 -0.23 -0.10 9 6 0.02 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.05 10 1 -0.05 -0.03 -0.23 0.31 0.10 0.05 0.14 0.04 -0.24 11 1 0.01 0.07 0.23 0.00 0.33 0.07 -0.02 0.14 -0.25 12 1 -0.28 0.19 0.00 -0.11 -0.13 0.11 0.15 0.19 -0.15 13 6 -0.02 0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.03 -0.05 14 1 0.28 -0.19 0.00 -0.10 -0.13 -0.11 0.15 0.19 0.15 15 1 -0.01 -0.07 0.23 0.00 0.33 -0.07 -0.02 0.14 0.25 16 1 0.05 0.03 -0.23 0.31 0.10 -0.06 0.14 0.04 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 -- 1530.2216 1531.2984 1532.5670 Red. masses -- 1.0587 1.0584 1.0583 Frc consts -- 1.4606 1.4623 1.4645 IR Inten -- 53.5922 53.6753 53.3880 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 0.03 0.10 0.08 0.13 0.28 0.22 -0.23 0.23 0.03 3 1 -0.10 -0.04 0.00 -0.24 -0.10 0.00 0.00 0.00 0.42 4 1 0.03 0.10 -0.08 0.13 0.28 -0.22 0.23 -0.23 0.03 5 6 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 6 1 -0.18 -0.16 0.18 0.14 0.15 -0.14 -0.28 0.13 0.03 7 1 0.00 0.22 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 8 1 -0.18 -0.16 -0.18 0.14 0.15 0.14 0.28 -0.14 0.03 9 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 10 1 -0.13 -0.05 -0.30 0.27 0.09 -0.04 0.20 0.07 0.04 11 1 0.01 -0.03 0.29 0.00 0.31 0.12 -0.01 0.21 0.04 12 1 -0.30 0.27 -0.03 -0.19 -0.08 0.11 -0.08 -0.11 0.09 13 6 0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 14 1 -0.30 0.27 0.03 -0.19 -0.08 -0.11 0.08 0.11 0.09 15 1 0.01 -0.03 -0.29 0.00 0.31 -0.12 0.01 -0.21 0.04 16 1 -0.13 -0.05 0.30 0.26 0.09 0.04 -0.20 -0.07 0.04 17 7 0.05 -0.02 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.05 34 35 36 A A A Frequencies -- 3086.7729 3087.1345 3087.6358 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7841 5.7853 5.7868 IR Inten -- 1.0634 1.0588 1.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 2 1 0.00 0.00 -0.01 -0.06 -0.09 0.16 -0.14 -0.22 0.38 3 1 0.00 0.00 0.00 -0.06 0.19 0.00 -0.14 0.44 0.00 4 1 0.00 0.00 -0.01 -0.06 -0.09 -0.16 -0.14 -0.22 -0.38 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 6 1 0.00 0.00 -0.01 -0.12 -0.16 -0.29 0.12 0.15 0.28 7 1 0.00 0.00 0.00 0.36 0.01 0.00 -0.34 -0.01 0.00 8 1 0.00 0.00 -0.01 -0.12 -0.16 0.29 0.12 0.15 -0.28 9 6 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 10 1 0.14 -0.38 -0.01 0.10 -0.27 -0.01 0.02 -0.06 0.00 11 1 -0.41 0.01 -0.01 -0.29 0.00 -0.01 -0.05 0.00 0.00 12 1 0.14 0.20 0.32 0.10 0.15 0.24 0.02 0.03 0.04 13 6 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 14 1 -0.14 -0.20 0.32 0.10 0.15 -0.24 0.02 0.03 -0.04 15 1 0.41 -0.01 -0.01 -0.29 0.00 0.01 -0.05 0.00 0.00 16 1 -0.14 0.39 -0.01 0.10 -0.27 0.01 0.02 -0.06 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 -- 3096.0071 3188.1356 3188.4325 Red. masses -- 1.0325 1.1090 1.1089 Frc consts -- 5.8311 6.6414 6.6420 IR Inten -- 0.0010 0.0003 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 2 1 -0.09 -0.14 0.24 -0.02 -0.02 0.04 -0.06 -0.08 0.16 3 1 -0.09 0.28 0.00 0.00 0.00 0.00 0.12 -0.38 0.00 4 1 -0.09 -0.14 -0.24 0.02 0.03 0.05 -0.07 -0.10 -0.18 5 6 -0.01 0.02 0.00 0.00 0.00 0.03 -0.06 -0.02 0.00 6 1 -0.10 -0.14 -0.25 -0.09 -0.12 -0.21 0.08 0.12 0.22 7 1 0.30 0.01 0.00 0.00 0.00 0.00 0.54 0.01 0.00 8 1 -0.10 -0.14 0.25 0.09 0.12 -0.21 0.09 0.13 -0.24 9 6 -0.01 -0.01 0.02 0.03 -0.05 -0.02 0.03 -0.02 0.00 10 1 -0.10 0.26 0.00 -0.18 0.50 0.01 -0.07 0.21 0.01 11 1 0.28 0.00 0.00 -0.31 0.00 -0.01 -0.28 0.00 -0.01 12 1 -0.10 -0.14 -0.23 0.08 0.10 0.18 -0.02 -0.03 -0.05 13 6 -0.01 -0.01 -0.02 -0.03 0.05 -0.02 0.04 -0.01 -0.01 14 1 -0.10 -0.14 0.22 -0.09 -0.10 0.18 -0.03 -0.06 0.09 15 1 0.28 0.00 0.00 0.31 0.00 -0.01 -0.33 0.00 0.01 16 1 -0.10 0.26 0.00 0.18 -0.50 0.01 -0.07 0.21 -0.01 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 -- 3188.4399 3189.3065 3189.7643 Red. masses -- 1.1089 1.1101 1.1099 Frc consts -- 6.6423 6.6529 6.6534 IR Inten -- 0.0008 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 -0.07 2 1 0.08 0.13 -0.21 0.08 0.11 -0.21 -0.15 -0.23 0.39 3 1 -0.01 0.02 0.00 -0.15 0.46 0.00 0.00 0.00 -0.01 4 1 -0.08 -0.12 -0.20 0.08 0.11 0.21 0.15 0.23 0.40 5 6 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 6 1 -0.06 -0.08 -0.15 0.05 0.06 0.12 -0.16 -0.21 -0.38 7 1 -0.03 0.00 0.00 0.29 0.01 0.00 0.00 0.00 0.01 8 1 0.05 0.07 -0.12 0.05 0.06 -0.13 0.16 0.21 -0.37 9 6 -0.05 -0.02 -0.03 0.02 0.04 0.03 -0.02 0.02 0.00 10 1 -0.01 0.00 0.00 0.09 -0.24 0.00 0.06 -0.16 -0.01 11 1 0.46 -0.01 0.01 -0.15 0.01 0.00 0.14 0.00 0.01 12 1 0.15 0.23 0.37 -0.14 -0.20 -0.32 -0.02 -0.01 -0.03 13 6 0.05 0.02 -0.03 0.02 0.04 -0.03 0.02 -0.02 0.00 14 1 -0.15 -0.22 0.36 -0.14 -0.20 0.33 0.02 0.01 -0.03 15 1 -0.43 0.01 0.01 -0.16 0.01 0.00 -0.14 0.00 0.01 16 1 0.01 -0.02 0.00 0.09 -0.23 0.00 -0.06 0.16 -0.01 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 -- 3194.2598 3194.6320 3194.8517 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6658 6.6673 6.6681 IR Inten -- 0.7998 0.7884 0.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 2 1 0.06 0.09 -0.17 0.05 0.07 -0.13 -0.14 -0.21 0.36 3 1 -0.13 0.40 0.00 -0.09 0.27 0.00 0.00 0.00 -0.01 4 1 0.06 0.09 0.17 0.05 0.07 0.13 0.14 0.21 0.36 5 6 0.02 0.01 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.06 6 1 -0.03 -0.03 -0.07 0.08 0.11 0.21 0.15 0.20 0.36 7 1 -0.18 0.00 0.00 0.49 0.01 0.00 0.00 0.00 -0.01 8 1 -0.02 -0.03 0.06 0.08 0.11 -0.21 -0.15 -0.20 0.36 9 6 0.04 -0.04 -0.01 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 10 1 -0.16 0.44 0.01 -0.03 0.06 0.00 -0.05 0.12 0.00 11 1 -0.34 0.00 -0.01 0.32 -0.01 0.00 0.13 -0.01 0.00 12 1 0.05 0.05 0.10 0.13 0.18 0.30 0.09 0.13 0.22 13 6 0.04 -0.04 0.01 -0.03 -0.02 0.03 0.02 0.02 -0.02 14 1 0.05 0.06 -0.10 0.13 0.18 -0.30 -0.09 -0.13 0.22 15 1 -0.34 0.00 0.01 0.32 -0.01 0.00 -0.13 0.01 0.00 16 1 -0.16 0.44 -0.01 -0.03 0.06 0.00 0.05 -0.11 0.00 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 -- 390.84153 390.88655 390.96505 X -0.36275 -0.00680 0.93186 Y 0.93181 0.01040 0.36280 Z -0.01216 0.99992 0.00257 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22158 0.22154 Rotational constants (GHZ): 4.61758 4.61705 4.61612 Zero-point vibrational energy 430601.9 (Joules/Mol) 102.91632 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 258.79 401.21 411.06 421.69 515.37 (Kelvin) 517.50 651.27 653.23 654.36 1058.23 1350.53 1350.99 1351.84 1546.56 1547.25 1547.92 1700.58 1701.61 1878.36 1878.95 1880.23 2088.46 2092.00 2092.46 2137.56 2138.32 2139.16 2160.00 2160.78 2174.22 2201.64 2203.19 2205.02 4441.17 4441.69 4442.41 4454.46 4587.01 4587.44 4587.45 4588.69 4589.35 4595.82 4596.36 4596.67 Zero-point correction= 0.164008 (Hartree/Particle) Thermal correction to Energy= 0.170683 Thermal correction to Enthalpy= 0.171627 Thermal correction to Gibbs Free Energy= 0.135044 Sum of electronic and zero-point Energies= -214.017265 Sum of electronic and thermal Energies= -214.010589 Sum of electronic and thermal Enthalpies= -214.009645 Sum of electronic and thermal Free Energies= -214.046229 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.105 24.906 76.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.328 18.944 12.579 Vibration 1 0.629 1.867 2.330 Vibration 2 0.679 1.713 1.541 Vibration 3 0.683 1.700 1.499 Vibration 4 0.688 1.687 1.456 Vibration 5 0.733 1.558 1.130 Vibration 6 0.734 1.555 1.123 Vibration 7 0.811 1.355 0.788 Vibration 8 0.812 1.352 0.784 Vibration 9 0.813 1.350 0.781 Q Log10(Q) Ln(Q) Total Bot 0.766238D-62 -62.115636 -143.026538 Total V=0 0.210116D+14 13.322460 30.676097 Vib (Bot) 0.349355D-74 -74.456733 -171.442964 Vib (Bot) 1 0.111670D+01 0.047935 0.110374 Vib (Bot) 2 0.689879D+00 -0.161227 -0.371239 Vib (Bot) 3 0.670899D+00 -0.173343 -0.399137 Vib (Bot) 4 0.651371D+00 -0.186172 -0.428676 Vib (Bot) 5 0.512312D+00 -0.290465 -0.668821 Vib (Bot) 6 0.509706D+00 -0.292681 -0.673922 Vib (Bot) 7 0.378030D+00 -0.422474 -0.972783 Vib (Bot) 8 0.376475D+00 -0.424264 -0.976905 Vib (Bot) 9 0.375587D+00 -0.425290 -0.979266 Vib (V=0) 0.957994D+01 0.981363 2.259671 Vib (V=0) 1 0.172352D+01 0.236417 0.544371 Vib (V=0) 2 0.135202D+01 0.130982 0.301598 Vib (V=0) 3 0.133672D+01 0.126041 0.290221 Vib (V=0) 4 0.132115D+01 0.120951 0.278501 Vib (V=0) 5 0.121587D+01 0.084886 0.195456 Vib (V=0) 6 0.121400D+01 0.084220 0.193923 Vib (V=0) 7 0.112682D+01 0.051855 0.119402 Vib (V=0) 8 0.112589D+01 0.051494 0.118570 Vib (V=0) 9 0.112535D+01 0.051288 0.118096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874865D+05 4.941941 11.379240 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054754 -0.000002806 0.000000106 2 1 -0.000000359 0.000008196 -0.000016769 3 1 -0.000000519 -0.000025391 -0.000002387 4 1 0.000000326 0.000003785 0.000019167 5 6 -0.000020594 0.000072656 -0.000001057 6 1 0.000010788 0.000003093 0.000015909 7 1 -0.000014764 -0.000005298 -0.000000627 8 1 0.000012441 0.000004022 -0.000016758 9 6 -0.000021558 -0.000030656 0.000055710 10 1 0.000006876 -0.000016014 -0.000003910 11 1 -0.000019455 0.000005317 -0.000005751 12 1 0.000008282 0.000013606 0.000012692 13 6 -0.000021514 -0.000030817 -0.000054962 14 1 0.000007122 0.000013623 -0.000011307 15 1 -0.000019652 0.000004350 0.000006519 16 1 0.000008359 -0.000017374 0.000003891 17 7 0.000009467 -0.000000292 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072656 RMS 0.000021038 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 --- 0.00123 0.00316 0.00330 0.00347 0.01053 Eigenvalues --- 0.01062 0.01687 0.01699 0.01705 0.05285 Eigenvalues --- 0.06349 0.06357 0.06369 0.06825 0.06842 Eigenvalues --- 0.06861 0.07890 0.07894 0.10812 0.10815 Eigenvalues --- 0.10827 0.11199 0.11206 0.11207 0.13240 Eigenvalues --- 0.13248 0.19561 0.19574 0.19582 0.23923 Eigenvalues --- 0.42111 0.42133 0.42147 0.61863 0.67045 Eigenvalues --- 0.67085 0.67089 0.77917 0.77927 0.77929 Eigenvalues --- 0.90631 0.90644 0.90667 0.94111 0.94120 Angle between quadratic step and forces= 68.99 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000009 0.000000 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64546 0.00005 0.00000 0.00021 0.00021 -4.64525 Y1 -1.32503 0.00000 0.00000 -0.00008 -0.00008 -1.32511 Z1 0.48721 0.00000 0.00000 0.00000 0.00000 0.48720 X2 -5.31200 0.00000 0.00000 0.00012 0.00012 -5.31187 Y2 -2.30051 0.00001 0.00000 0.00061 0.00060 -2.29991 Z2 2.17493 -0.00002 0.00000 0.00030 0.00030 2.17523 X3 -5.31072 0.00000 0.00000 0.00002 0.00001 -5.31071 Y3 0.62476 -0.00003 0.00000 -0.00020 -0.00021 0.62455 Z3 0.48824 0.00000 0.00000 -0.00080 -0.00080 0.48744 X4 -5.31204 0.00000 0.00000 0.00013 0.00013 -5.31191 Y4 -2.29875 0.00000 0.00000 -0.00076 -0.00077 -2.29952 Z4 -1.20151 0.00002 0.00000 0.00049 0.00048 -1.20103 X5 -0.84208 -0.00002 0.00000 -0.00006 -0.00005 -0.84213 Y5 -4.01531 0.00007 0.00000 0.00028 0.00029 -4.01502 Z5 0.48693 0.00000 0.00000 -0.00008 -0.00008 0.48684 X6 -1.53870 0.00001 0.00000 -0.00005 -0.00003 -1.53873 Y6 -4.96906 0.00000 0.00000 0.00019 0.00019 -4.96887 Z6 -1.20113 0.00002 0.00000 0.00002 0.00002 -1.20111 X7 1.21794 -0.00001 0.00000 -0.00010 -0.00009 1.21785 Y7 -3.99393 -0.00001 0.00000 0.00013 0.00014 -3.99379 Z7 0.48703 0.00000 0.00000 -0.00019 -0.00019 0.48684 X8 -1.53886 0.00001 0.00000 0.00014 0.00015 -1.53872 Y8 -4.96943 0.00000 0.00000 0.00014 0.00014 -4.96928 Z8 2.17471 -0.00002 0.00000 -0.00014 -0.00014 2.17457 X9 -0.84254 -0.00002 0.00000 -0.00008 -0.00008 -0.84263 Y9 0.01948 -0.00003 0.00000 -0.00003 -0.00002 0.01945 Z9 -1.84195 0.00006 0.00000 0.00026 0.00026 -1.84169 X10 -1.53944 0.00001 0.00000 0.00020 0.00019 -1.53926 Y10 1.95818 -0.00002 0.00000 0.00002 0.00002 1.95820 Z10 -1.82270 0.00000 0.00000 0.00034 0.00034 -1.82236 X11 1.21754 -0.00002 0.00000 -0.00013 -0.00013 1.21741 Y11 0.00933 0.00001 0.00000 -0.00015 -0.00014 0.00919 Z11 -1.82474 -0.00001 0.00000 0.00000 0.00000 -1.82474 X12 -1.53986 0.00001 0.00000 -0.00020 -0.00020 -1.54006 Y12 -0.96527 0.00001 0.00000 0.00030 0.00030 -0.96497 Z12 -3.51176 0.00001 0.00000 0.00018 0.00018 -3.51158 X13 -0.84249 -0.00002 0.00000 -0.00008 -0.00009 -0.84258 Y13 0.01905 -0.00003 0.00000 -0.00016 -0.00016 0.01890 Z13 2.81651 -0.00005 0.00000 -0.00018 -0.00017 2.81634 X14 -1.53962 0.00001 0.00000 -0.00035 -0.00035 -1.53997 Y14 -0.96611 0.00001 0.00000 0.00017 0.00017 -0.96593 Z14 4.48616 -0.00001 0.00000 -0.00015 -0.00015 4.48601 X15 1.21759 -0.00002 0.00000 -0.00013 -0.00013 1.21746 Y15 0.00907 0.00000 0.00000 -0.00044 -0.00043 0.00864 Z15 2.79916 0.00001 0.00000 0.00017 0.00017 2.79933 X16 -1.53954 0.00001 0.00000 0.00034 0.00033 -1.53921 Y16 1.95771 -0.00002 0.00000 -0.00007 -0.00006 1.95765 Z16 2.79772 0.00000 0.00000 -0.00023 -0.00023 2.79749 X17 -1.79283 0.00001 0.00000 0.00001 0.00001 -1.79283 Y17 -1.32570 0.00000 0.00000 0.00001 0.00001 -1.32568 Z17 0.48717 0.00000 0.00000 0.00000 0.00000 0.48717 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-4.991640D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\13- Oct-2013\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity\\[N(CH3)4 ]+ frequency\\1,1\C,-2.458271,-0.701174,0.257818\H,-2.810987,-1.217377 ,1.150921\H,-2.810314,0.330608,0.258364\H,-2.811013,-1.216444,-0.63581 3\C,-0.445612,-2.124813,0.257671\H,-0.814244,-2.629515,-0.63561\H,0.64 4506,-2.113498,0.257725\H,-0.814332,-2.629707,1.150809\C,-0.445855,0.0 10306,-0.974717\H,-0.814638,1.036225,-0.96453\H,0.644292,0.004935,-0.9 65611\H,-0.81486,-0.510799,-1.858343\C,-0.445827,0.010082,1.490433\H,- 0.814731,-0.511241,2.373971\H,0.64432,0.004797,1.48125\H,-0.814691,1.0 35976,1.480488\N,-0.948727,-0.701528,0.2578\\Version=ES64L-G09RevD.01\ HF=-214.1812726\RMSD=2.404e-09\RMSF=2.104e-05\ZeroPoint=0.1640076\Ther mal=0.1706832\Dipole=0.0001188,-0.0001394,-0.0000015\DipoleDeriv=0.431 1676,0.0000588,-0.0000031,-0.0000243,0.0707552,0.0000212,-0.0000046,-0 .0000214,0.0708712,0.0591116,0.0150885,-0.0260087,-0.012556,0.0770527, 0.055004,0.0217689,0.0549966,0.0136555,0.059169,-0.0301443,-0.0000165, 0.0251873,-0.0181883,-0.0000563,0.0000105,-0.0000523,0.108908,0.059112 2,0.0150593,0.0260233,-0.0125398,0.0771462,-0.0549528,-0.0217792,-0.05 49383,0.0135635,0.1106147,-0.1131912,-0.0000061,-0.1133336,0.3909889,0 .0000311,-0.0000205,0.0000284,0.0708149,0.0744358,-0.0070689,-0.060567 4,0.020442,0.061913,0.0059577,-0.0446382,-0.0387856,0.0136306,-0.00795 31,0.0012361,-0.0000019,-0.0537448,0.0489338,-0.0000108,-0.0000095,-0. 0000043,0.1088838,0.0744199,-0.0070862,0.0605766,0.0204349,0.0619054,- 0.0059459,0.0446515,0.0387954,0.0136436,0.1108504,0.0565898,-0.0980418 ,0.0566627,0.1507638,-0.1387624,-0.0980557,-0.1386805,0.3109861,0.0743 393,0.0560462,0.0241158,0.0284799,0.0114629,0.0097255,0.0400157,-0.035 2961,0.0638849,-0.0080278,-0.0005837,0.0011724,0.0267929,0.0940091,0.0 259728,-0.0463834,0.0259973,0.0639382,0.0743305,-0.0488931,-0.0364803, -0.0488717,0.0398499,-0.0514956,-0.0046798,-0.0066317,0.035669,0.11085 5,0.0565789,0.0980532,0.0566304,0.1507137,0.1387323,0.0980799,0.138647 8,0.3110313,0.0743472,-0.0488933,0.0364599,-0.0488625,0.0398325,0.0515 017,0.0046658,0.0066348,0.0356803,-0.008027,-0.0005872,-0.0011691,0.02 67771,0.0940218,-0.0259715,0.0463948,-0.0259832,0.0639241,0.0743219,0. 0560644,-0.0241049,0.028495,0.0114604,-0.0097398,-0.040016,0.0352798,0 .0638941,-0.3630671,-0.0002741,-0.0000015,0.0000305,-0.362621,-0.00001 13,-0.0000004,0.0000132,-0.3629791\Polar=47.615886,0.0012071,47.624250 1,0.0000041,-0.0000235,47.6184259\PG=C01 [X(C4H12N1)]\NImag=0\\0.42132 048,-0.00020370,0.63971137,0.00000313,0.00000220,0.63926117,-0.0740606 5,-0.03597497,0.06259851,0.08779808,-0.04218657,-0.11528028,0.11124608 ,0.04378509,0.11680429,0.07338485,0.11130544,-0.24351462,-0.07616653,- 0.11946849,0.25447195,-0.07350438,0.07201188,0.00003917,0.00490239,-0. 01018113,-0.00148943,0.08739232,0.08455011,-0.30778283,-0.00013489,0.0 0377874,-0.01096866,-0.00197189,-0.08771728,0.32351960,0.00004582,-0.0 0013744,-0.05060999,-0.00950782,0.02467625,0.00219475,-0.00004370,0.00 014828,0.04740771,-0.07406275,-0.03591276,-0.06264128,0.00492280,0.006 34442,0.00807747,0.00490281,0.00376874,0.00951195,0.08779981,-0.042110 16,-0.11504800,-0.11110930,0.00635351,0.00873611,0.01329686,-0.0101837 2,-0.01094450,-0.02468925,0.04371461,0.11655242,-0.07343557,-0.1111733 1,-0.24374361,-0.00807130,-0.01326928,-0.01744954,0.00147842,0.0019580 3,0.00217039,0.07621363,0.11932226,0.25471770,-0.02023094,0.03703325,0 .00000758,0.00124342,0.00081855,-0.00055654,-0.00625195,-0.00047883,-0 .00000185,0.00124288,0.00081658,0.00055624,0.61495910,0.01267702,-0.00 271226,-0.00000019,-0.00221442,0.00075635,0.00015257,-0.00240376,0.000 86006,0.00000093,-0.00221261,0.00075553,-0.00015207,0.06875059,0.44563 119,0.00000213,-0.00000016,0.00109756,0.00100347,-0.00096132,-0.000026 67,0.00000001,0.00000011,-0.00024415,-0.00100249,0.00096170,-0.0000275 5,0.00000517,-0.00001563,0.63944990,0.00126594,0.00077219,0.00124123,- 0.00008777,0.00000062,0.00011046,-0.00001300,-0.00017315,-0.00004994,- 0.00035529,0.00051841,-0.00028834,-0.08585199,-0.04649804,-0.08395230, 0.08575618,-0.00217843,0.00073576,-0.00063755,0.00024223,-0.00000467,0 .00009358,-0.00006465,0.00010424,0.00026660,0.00086806,0.00019292,0.00 029948,-0.04034098,-0.10321722,-0.09603763,0.04327496,0.11830982,-0.00 029174,0.00041733,-0.00003566,-0.00006682,-0.00013045,-0.00022546,0.00 022284,0.00018372,0.00019565,0.00030273,-0.00010518,0.00046446,-0.0804 1782,-0.10624238,-0.24354663,0.08728948,0.11159077,0.25456943,0.000970 41,0.00207262,0.00000087,0.00017152,-0.00011146,-0.00009973,-0.0002820 3,-0.00001219,-0.00000029,0.00017116,-0.00011167,0.00009929,-0.3308940 4,-0.00640689,-0.00001405,-0.00716651,-0.00047700,0.00134298,0.3524185 5,0.00015433,-0.00636950,-0.00000118,-0.00000256,-0.00007399,-0.000272 19,0.00215756,0.00047428,0.00000033,-0.00000231,-0.00007428,0.00027188 ,-0.01894811,-0.05024674,-0.00000051,-0.01440541,0.00119109,0.00204069 ,0.00596561,0.05798814,0.00000099,-0.00000047,-0.00024229,-0.00027260, -0.00004197,0.00019595,0.00000027,-0.00000031,0.00066044,0.00027262,0. 00004121,0.00019598,-0.00001585,0.00000029,-0.05063703,-0.02644357,0.0 0075192,0.00216358,0.00001516,0.00000189,0.04747359,0.00126574,0.00077 375,-0.00124158,-0.00035611,0.00051994,0.00028713,-0.00001287,-0.00017 311,0.00004984,-0.00008786,0.00000057,-0.00011003,-0.08586656,-0.04652 726,0.08395810,0.00433862,0.00612691,-0.00986383,-0.00716895,-0.014410 87,0.02643903,0.08577568,-0.00217929,0.00073521,0.00063765,0.00086816, 0.00019281,-0.00029817,-0.00006464,0.00010464,-0.00026669,0.00024199,- 0.00000450,-0.00009361,-0.04036764,-0.10325979,0.09606266,0.00612630,0 .00932683,-0.01202464,-0.00047668,0.00119129,-0.00075261,0.04330298,0. 11835783,0.00029147,-0.00041757,-0.00003588,-0.00030237,0.00010525,0.0 0046397,-0.00022289,-0.00018403,0.00019593,0.00006701,0.00013038,-0.00 022488,0.08042338,0.10626588,-0.24348511,0.00986742,0.01203109,-0.0174 9833,-0.00134398,-0.00204250,0.00216529,-0.08729635,-0.11161415,0.2545 0308,-0.02028306,-0.01856115,0.03219183,-0.00625681,0.00023982,-0.0004 1167,0.00120632,-0.00082598,0.00046825,0.00116079,-0.00000351,0.000973 74,0.00576996,0.00286894,-0.00915847,-0.00011597,-0.00025688,0.0000626 4,0.00022944,0.00158993,-0.00117363,-0.00112151,0.00301840,-0.00030864 ,0.61525339,-0.00633020,0.00020808,0.00165479,0.00120342,0.00003126,-0 .00047629,0.00194484,0.00050330,-0.00109007,0.00023223,-0.00019854,0.0 0040410,-0.00933275,-0.02568195,0.03072131,-0.00045015,0.00105278,0.00 103888,-0.00116801,0.00147725,0.00006116,0.00205553,-0.00509716,-0.000 55586,-0.03417904,0.59090413,0.01096698,0.00162660,-0.00169664,-0.0020 7866,-0.00047542,0.00058134,-0.00139127,0.00000588,0.00019919,-0.00236 493,-0.00065682,0.00089318,-0.00209447,0.01083073,-0.00164735,0.000152 47,-0.00246406,0.00089746,0.00044735,-0.00128524,0.00018439,0.00024722 ,-0.00212645,0.00058119,0.05916993,0.08373401,0.49426866,0.00120750,-0 .00149271,0.00012988,-0.00001146,0.00013146,-0.00012512,-0.00030491,-0 .00000614,0.00056436,-0.00009071,-0.00008404,-0.00005051,-0.00111911,- 0.00081745,0.00190034,-0.00010539,0.00013855,0.00009215,0.00033727,-0. 00017192,0.00019391,0.00085216,-0.00067687,0.00007840,-0.08582317,0.09 604502,0.00181939,0.08570646,0.00132709,0.00001656,-0.00076755,-0.0001 6071,0.00036901,-0.00003038,-0.00067455,0.00048613,0.00029491,-0.00007 327,-0.00018175,0.00002923,-0.00178149,0.00032225,0.00258053,0.0000437 3,0.00026002,-0.00001506,0.00003187,0.00009286,-0.00008464,0.00040751, -0.00052081,0.00001638,0.08980618,-0.29586109,-0.00520265,-0.09723308, 0.31689145,-0.00172665,0.00024954,0.00062352,-0.00017120,-0.00011770,- 0.00006781,0.00049441,-0.00013489,0.00014395,0.00024522,-0.00019462,-0 .00004931,0.00245796,0.00100796,-0.00483935,0.00024872,0.00023040,0.00 012954,-0.00002713,-0.00015220,-0.00014298,-0.00054807,0.00178872,0.00 052340,0.00544896,-0.01539775,-0.05068572,-0.00629298,0.00315588,0.055 75277,0.00097139,-0.00103747,0.00179716,-0.00028087,0.00000640,-0.0000 1066,0.00016918,-0.00003040,-0.00014428,0.00017005,0.00014052,-0.00004 612,0.00021876,0.00095041,-0.00075962,-0.00012445,-0.00008636,0.000038 31,0.00068131,-0.00047698,0.00013970,0.00033774,-0.00003879,0.00001314 ,-0.33106238,0.00300495,-0.00521377,-0.00719781,-0.00092728,-0.0011094 7,0.35231529,-0.00007628,-0.00177469,0.00265421,-0.00107897,0.00061516 ,0.00008033,-0.00023407,0.00026459,0.00015433,0.00023647,-0.00000800,0 .00008179,-0.00178430,0.00103043,-0.00015739,-0.00011469,-0.00016172,- 0.00005502,0.00026795,-0.00034050,0.00063562,0.00025248,0.00001793,-0. 00012631,0.00922937,-0.05076590,-0.00011491,0.03012326,0.00313344,0.00 041116,-0.00269248,0.05013145,0.00012959,0.00265475,-0.00483719,0.0018 6846,0.00007963,0.00052237,-0.00013810,-0.00007531,-0.00014255,0.00013 416,0.00031031,0.00012914,0.00078987,-0.00153479,0.00062544,-0.0002614 0,0.00017231,-0.00004860,-0.00025712,0.00049617,0.00014922,-0.00005379 ,-0.00019578,-0.00006870,-0.01603351,-0.00001394,-0.05069548,0.0007744 4,-0.00091966,0.00029953,0.00482568,-0.00480997,0.05576246,0.00120944, 0.00063618,0.00129765,-0.00001126,0.00004256,-0.00017574,-0.00011036,0 .00008057,0.00006000,-0.00030112,-0.00042583,0.00029902,-0.00013146,0. 00034424,-0.00031235,0.00042712,0.00015964,-0.00014503,-0.00010164,-0. 00016539,-0.00021106,-0.00010612,0.00019391,0.00016169,-0.08589848,-0. 04956398,-0.08244995,0.00442209,0.00552171,0.01022043,-0.00717851,-0.0 1569114,-0.02569324,0.08571041,0.00083928,0.00025475,0.00012480,0.0002 2775,-0.00002323,0.00010948,-0.00017197,-0.00014738,-0.00021275,-0.000 11863,0.00033613,-0.00002953,0.00019188,0.00156712,0.00130594,-0.00017 934,-0.00034619,0.00031466,0.00006534,-0.00014327,-0.00003158,0.000009 97,0.00007017,-0.00012817,-0.04949892,-0.12071111,-0.11633281,-0.01161 957,-0.01076573,-0.02362699,0.00139306,0.00070674,0.00175758,0.0539828 1,0.12359245,-0.00197846,-0.00088402,0.00042472,0.00005399,0.00019682, 0.00032464,0.00019147,0.00002160,-0.00007845,0.00084572,0.00036437,0.0 0034339,-0.00018589,-0.00219413,0.00041967,0.00003912,0.00105531,0.000 31438,-0.00003651,0.00019592,-0.00006730,0.00016741,0.00011833,0.00032 580,-0.07524705,-0.10616091,-0.22588730,0.00032980,0.00038639,0.002646 82,0.00028601,0.00050020,0.00266626,0.08127180,0.11456804,0.24899887,- 0.02028505,-0.01854676,-0.03220000,0.00116077,-0.00000248,-0.00097060, 0.00120682,-0.00082904,-0.00047038,-0.00625670,0.00023652,0.00041380,0 .00577002,0.00286773,0.00915967,-0.00112139,0.00301872,0.00030906,0.00 022959,0.00158994,0.00117382,-0.00011621,-0.00025658,-0.00006270,0.005 71507,0.00649072,0.00703634,-0.00009949,0.00007101,-0.00020146,0.00024 068,0.00020178,0.00196401,-0.00111782,-0.00124077,0.00276729,0.6152516 6,-0.00632700,0.00020783,-0.00165540,0.00023241,-0.00019966,-0.0004038 5,0.00194687,0.00050378,0.00109009,0.00120340,0.00003036,0.00047656,-0 .00933228,-0.02567469,-0.03072524,0.00205531,-0.00509764,0.00055534,-0 .00116822,0.00147709,-0.00006117,-0.00045019,0.00105220,-0.00103860,0. 00649264,0.01032714,0.00997200,0.00008926,0.00033642,0.00206032,0.0001 7092,-0.00000792,0.00043133,-0.00123864,-0.00199834,0.00391826,-0.0341 7124,0.59093340,-0.01096862,-0.00162555,-0.00169553,0.00236278,0.00065 638,0.00089288,0.00139244,-0.00000675,0.00020034,0.00207886,0.00047412 ,0.00058213,0.00209263,-0.01083533,-0.00165498,-0.00024711,0.00212534, 0.00058153,-0.00044766,0.00128538,0.00018471,-0.00015240,0.00246381,0. 00089763,-0.00703721,-0.00996357,-0.03781776,-0.00049123,-0.00150480,0 .00157797,-0.00123322,-0.00092245,0.00172237,0.00165825,0.00234195,-0. 00252319,-0.05917853,-0.08371598,0.49424363,0.00120940,0.00063624,-0.0 0129555,-0.00030015,-0.00042623,-0.00029829,-0.00011010,0.00008114,-0. 00006019,-0.00001137,0.00004250,0.00017583,-0.00013121,0.00034437,0.00 031225,-0.00010619,0.00019392,-0.00016162,-0.00010172,-0.00016541,0.00 021113,0.00042716,0.00015930,0.00014513,-0.00111780,-0.00123858,-0.001 65823,-0.00010537,-0.00014901,0.00007406,0.00033546,-0.00008002,-0.000 24659,0.00085125,0.00027030,-0.00062658,-0.08588177,-0.04957223,0.0824 2075,0.08568902,0.00083897,0.00025547,-0.00012446,-0.00011916,0.000335 45,0.00002938,-0.00017181,-0.00014801,0.00021330,0.00022773,-0.0000233 7,-0.00010933,0.00019183,0.00156705,-0.00130604,0.00001003,0.00007023, 0.00012807,0.00006530,-0.00014320,0.00003164,-0.00017934,-0.00034532,- 0.00031469,-0.00124058,-0.00199748,-0.00234209,-0.00023644,0.00025647, -0.00023583,0.00000844,-0.00018664,-0.00000896,0.00027027,0.00104392,- 0.00088625,-0.04950532,-0.12076657,0.11636583,0.05398962,0.12365064,0. 00197736,0.00088353,0.00042542,-0.00084515,-0.00036439,0.00034306,-0.0 0019173,-0.00002128,-0.00007883,-0.00005390,-0.00019690,0.00032415,0.0 0018605,0.00219492,0.00042006,-0.00016747,-0.00011834,0.00032582,0.000 03656,-0.00019598,-0.00006739,-0.00003913,-0.00105540,0.00031403,-0.00 276774,-0.00391797,-0.00252397,-0.00008756,0.00001093,0.00014189,0.000 03842,-0.00007726,0.00013893,0.00062655,0.00088653,-0.00104144,0.07521 964,0.10619361,-0.22585275,-0.08124177,-0.11460517,0.24896356,0.000971 31,-0.00103598,-0.00179824,0.00016970,0.00014024,0.00004652,0.00016956 ,-0.00003088,0.00014434,-0.00028092,0.00000590,0.00001098,0.00021859,0 .00095019,0.00075975,0.00033779,-0.00003879,-0.00001318,0.00068133,-0. 00047693,-0.00013977,-0.00012433,-0.00008629,-0.00003838,0.00024079,0. 00017072,0.00123353,-0.00013174,0.00000246,-0.00010324,0.00062747,0.00 015107,-0.00035672,0.00033544,0.00000847,-0.00003840,-0.33106148,0.002 98263,0.00523357,-0.00717556,0.00139227,-0.00028508,0.35231478,-0.0000 7473,-0.00177331,-0.00265417,0.00023636,-0.00000756,-0.00008146,-0.000 23393,0.00026508,-0.00015369,-0.00107852,0.00061511,-0.00007965,-0.001 78439,0.00103002,0.00015751,0.00025258,0.00001787,0.00012626,0.0002679 9,-0.00034065,-0.00063573,-0.00011458,-0.00016161,0.00005490,0.0002020 3,-0.00000784,0.00092221,0.00028430,-0.00002217,-0.00008430,0.00015111 ,0.00048572,0.00008837,-0.00008004,-0.00018673,0.00007723,0.00920376,- 0.05076611,0.00011426,-0.01569725,0.00070604,-0.00049954,-0.00266845,0 .05012909,-0.00013067,-0.00265315,-0.00483854,-0.00013439,-0.00031043, 0.00012848,0.00013829,0.00007552,-0.00014281,-0.00186868,-0.00008033,0 .00052247,-0.00079012,0.00153482,0.00062544,0.00005385,0.00019572,-0.0 0006862,0.00025710,-0.00049620,0.00014912,0.00026134,-0.00017229,-0.00 004860,-0.00196394,-0.00043163,0.00172262,0.00004271,0.00011906,-0.000 18686,0.00035665,-0.00008819,-0.00075934,0.00024646,0.00000892,0.00013 901,0.01605533,0.00001452,-0.05069617,0.02569093,-0.00175600,0.0026641 0,-0.00484658,0.00480841,0.05576528,0.00120829,-0.00149450,-0.00013104 ,-0.00009108,-0.00008387,0.00005005,-0.00030644,-0.00000717,-0.0005652 8,-0.00001133,0.00013137,0.00012512,-0.00111932,-0.00081742,-0.0019006 0,0.00085218,-0.00067691,-0.00007841,0.00033727,-0.00017179,-0.0001938 5,-0.00010533,0.00013851,-0.00009207,-0.00009971,0.00008923,0.00049114 ,0.00044225,0.00000194,0.00020736,-0.00013163,0.00028424,-0.00004265,- 0.00010532,-0.00023648,0.00008752,-0.08583776,0.09606266,-0.00179678,0 .00442194,-0.01161671,-0.00033200,-0.00719980,0.03012204,-0.00076758,0 .08572562,0.00132817,0.00001556,0.00076761,-0.00007306,-0.00018116,-0. 00002955,-0.00067506,0.00048588,-0.00029513,-0.00016076,0.00036946,0.0 0003064,-0.00178104,0.00032273,-0.00258007,0.00040749,-0.00052057,-0.0 0001650,0.00003181,0.00009288,0.00008473,0.00004379,0.00026008,0.00001 512,0.00007091,0.00033644,0.00150442,0.00000210,0.00073611,-0.00038378 ,0.00000238,-0.00002213,-0.00011896,-0.00014893,0.00025641,-0.00001091 ,0.08982263,-0.29584721,0.00514452,0.00552497,-0.01077134,-0.00038966, -0.00092835,0.00313572,0.00092010,-0.09725129,0.31687356,0.00172775,-0 .00025004,0.00062288,-0.00024525,0.00019415,-0.00004912,-0.00049484,0. 00013380,0.00014397,0.00017119,0.00011773,-0.00006761,-0.00245795,-0.0 0100703,-0.00483971,0.00054804,-0.00178885,0.00052317,0.00002713,0.000 15231,-0.00014300,-0.00024874,-0.00023043,0.00012945,0.00020143,-0.002 06021,0.00157786,-0.00020728,0.00038325,-0.00053508,0.00010317,0.00008 434,-0.00018689,-0.00007406,0.00023593,0.00014193,-0.00542803,0.015339 33,-0.05068004,-0.01022139,0.02362399,0.00265268,0.00110967,-0.0004124 6,0.00029963,0.00627172,-0.00309221,0.05574930,-0.14917308,0.00032389, 0.00000068,-0.01891254,0.00096264,-0.00165218,-0.01905334,-0.00197513, -0.00000083,-0.01891227,0.00095846,0.00165581,-0.09782614,0.01814435,- 0.00000101,0.00207013,-0.00990299,0.00137824,-0.01051295,0.03794031,0. 00000369,0.00206875,-0.00990278,-0.00138025,-0.09779685,-0.00897396,0. 01568693,0.00202140,0.00378590,-0.00921690,-0.01009168,-0.01899467,0.0 3259691,0.00210633,0.00607682,-0.00792724,-0.09779695,-0.00897630,-0.0 1568653,0.00210702,0.00607490,0.00792695,-0.01009293,-0.01898829,-0.03 260071,0.00202017,0.00378424,0.00921743,0.51777493,-0.00004860,-0.0913 9970,-0.00000266,-0.01730380,-0.00110120,-0.00203537,0.03471541,0.0024 1980,0.,-0.01727880,-0.00110510,0.00203280,0.01812910,-0.14305010,-0.0 0000577,0.00835914,-0.02191354,0.00219351,0.00116362,-0.00625275,0.000 00003,0.00836190,-0.02191977,-0.00219712,-0.00895215,-0.10451930,0.022 40459,-0.01447574,-0.01554917,0.03142408,-0.00053841,-0.00311797,0.001 68692,0.00608208,0.00649429,-0.01126627,-0.00895061,-0.10451008,-0.022 39715,0.00608638,0.00649668,0.01127239,-0.00053828,-0.00311867,-0.0016 8885,-0.01447384,-0.01554242,-0.03142359,-0.00033738,0.51768901,0.0000 0166,0.00000229,-0.09120531,0.02997490,-0.00201511,0.00121384,0.000014 61,0.00000242,-0.00221554,-0.02998927,0.00201345,0.00121953,0.00000161 ,-0.00000654,-0.09168957,0.01185933,-0.02776608,0.00125827,0.00000002, 0.00000144,-0.00222227,-0.01185613,0.02775905,0.00126175,0.01558507,0. 02245396,-0.12995166,0.00132931,0.00154817,-0.00533227,0.00091890,0.00 174952,-0.00527698,0.01321957,0.01870801,-0.02714780,-0.01558727,-0.02 245113,-0.12996275,-0.01321987,-0.01870339,-0.02714931,-0.00091879,-0. 00174814,-0.00527519,-0.00133266,-0.00155036,-0.00533943,-0.00000100,0 .00000245,0.51781468\\-0.00005475,0.00000281,-0.00000011,0.00000036,-0 .00000820,0.00001677,0.00000052,0.00002539,0.00000239,-0.00000033,-0.0 0000378,-0.00001917,0.00002059,-0.00007266,0.00000106,-0.00001079,-0.0 0000309,-0.00001591,0.00001476,0.00000530,0.00000063,-0.00001244,-0.00 000402,0.00001676,0.00002156,0.00003066,-0.00005571,-0.00000688,0.0000 1601,0.00000391,0.00001946,-0.00000532,0.00000575,-0.00000828,-0.00001 361,-0.00001269,0.00002151,0.00003082,0.00005496,-0.00000712,-0.000013 62,0.00001131,0.00001965,-0.00000435,-0.00000652,-0.00000836,0.0000173 7,-0.00000389,-0.00000947,0.00000029,0.00000047\\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 7 minutes 57.3 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 11:42:22 2013.