Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80106/Gau-20310.inp" -scrdir="/home/scan-user-1/run/80106/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20311. 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 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415406.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]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.67332 -2.92532 0. C -5.18268 -2.92514 -0.00008 H -5.53498 -1.89337 0.0001 H -5.53546 -3.44077 -0.89358 H -5.53555 -3.4411 0.89319 C -3.17047 -2.21372 -1.23241 H -3.53979 -1.1879 -1.22277 H -2.08025 -2.21842 -1.22302 H -3.53886 -2.73526 -2.11613 C -3.1706 -2.2136 1.23239 H -3.53981 -2.73454 2.11612 H -2.08038 -2.21909 1.22357 H -3.53919 -1.18753 1.22218 C -3.17016 -4.34837 0.00009 H -2.07996 -4.3371 -0.00013 H -3.53859 -4.85321 0.89347 H -3.53895 -4.85346 -0.893 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 7 0 -3.673315 -2.925324 0.000000 2 6 0 -5.182676 -2.925135 -0.000078 3 1 0 -5.534976 -1.893367 0.000095 4 1 0 -5.535456 -3.440770 -0.893577 5 1 0 -5.535550 -3.441104 0.893190 6 6 0 -3.170473 -2.213715 -1.232405 7 1 0 -3.539794 -1.187904 -1.222772 8 1 0 -2.080251 -2.218424 -1.223018 9 1 0 -3.538856 -2.735258 -2.116125 10 6 0 -3.170601 -2.213601 1.232390 11 1 0 -3.539811 -2.734543 2.116119 12 1 0 -2.080378 -2.219089 1.223567 13 1 0 -3.539187 -1.187530 1.222176 14 6 0 -3.170161 -4.348365 0.000093 15 1 0 -2.079962 -4.337099 -0.000128 16 1 0 -3.538585 -4.853210 0.893474 17 1 0 -3.538945 -4.853456 -0.892999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509361 0.000000 3 H 2.128548 1.090257 0.000000 4 H 2.128787 1.090263 1.786926 0.000000 5 H 2.128788 1.090262 1.786927 1.786767 0.000000 6 C 1.509324 2.464490 2.685620 2.685817 3.408552 7 H 2.128762 2.685519 2.444143 3.027613 3.679300 8 H 2.129163 3.408821 3.679238 3.679824 4.232301 9 H 2.128894 2.686234 3.028475 2.445155 3.679807 10 C 1.509323 2.464489 2.685399 3.408551 2.686039 11 H 2.128892 2.685818 3.027510 3.679623 2.444945 12 H 2.129162 3.408821 3.679297 4.232300 3.679767 13 H 2.128763 2.685932 2.444353 3.679482 3.028579 14 C 1.509374 2.464914 3.408719 2.686447 2.686226 15 H 2.128822 3.408882 4.231896 3.679959 3.679934 16 H 2.129129 2.686809 3.680268 3.029197 2.445795 17 H 2.129130 2.686556 3.680202 2.445759 3.028472 6 7 8 9 10 6 C 0.000000 7 H 1.090311 0.000000 8 H 1.090273 1.786683 0.000000 9 H 1.090263 1.786725 1.786697 0.000000 10 C 2.464795 2.686295 2.686618 3.408855 0.000000 11 H 3.408854 3.679713 3.680561 4.232244 1.090263 12 H 2.687031 3.029490 2.446585 3.680643 1.090273 13 H 2.685884 2.444948 3.028236 3.679635 1.090313 14 C 2.464910 3.408891 2.687109 2.686341 2.464908 15 H 2.686351 3.680135 2.446271 3.028483 2.686603 16 H 3.409076 4.232371 3.680812 3.680137 2.686599 17 H 2.686857 3.680356 3.029867 2.445976 3.409075 11 12 13 14 15 11 H 0.000000 12 H 1.786697 0.000000 13 H 1.786724 1.786684 0.000000 14 C 2.686751 2.686695 3.408892 0.000000 15 H 3.029496 2.446098 3.680102 1.090257 0.000000 16 H 2.446142 3.028848 3.680388 1.090291 1.786750 17 H 3.680297 3.680647 4.232373 1.090290 1.786750 16 17 16 H 0.000000 17 H 1.786473 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): 4.6184051 4.6178891 4.6171047 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 213.0936662542 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=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=43473329. 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) = -214.181272594 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 2.13D+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= 2.63D-03 9.77D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.05D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.42D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.32D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.33D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 268 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 -- -14.64880 -10.41438 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92558 -0.92556 -0.92553 -0.80742 Alpha occ. eigenvalues -- -0.69900 -0.69896 -0.69892 -0.62247 -0.62245 Alpha occ. eigenvalues -- -0.58034 -0.58032 -0.58030 -0.57937 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13303 -0.06861 -0.06669 -0.06664 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02629 -0.01169 -0.01164 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03881 0.03885 Alpha virt. eigenvalues -- 0.03886 0.29165 0.29168 0.29170 0.29681 Alpha virt. eigenvalues -- 0.29683 0.37135 0.44836 0.44841 0.44844 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54829 0.62472 0.62473 Alpha virt. eigenvalues -- 0.62486 0.67846 0.67854 0.67856 0.67960 Alpha virt. eigenvalues -- 0.72997 0.73112 0.73114 0.73114 0.73818 Alpha virt. eigenvalues -- 0.73820 0.77904 0.77906 0.77913 1.03587 Alpha virt. eigenvalues -- 1.03589 1.27479 1.27497 1.27524 1.30290 Alpha virt. eigenvalues -- 1.30292 1.30292 1.58827 1.61884 1.61888 Alpha virt. eigenvalues -- 1.61890 1.63899 1.63909 1.69270 1.69285 Alpha virt. eigenvalues -- 1.69298 1.82208 1.82219 1.82223 1.83655 Alpha virt. eigenvalues -- 1.86834 1.86844 1.86854 1.90602 1.91297 Alpha virt. eigenvalues -- 1.91299 1.91312 1.92346 1.92357 2.10482 Alpha virt. eigenvalues -- 2.10492 2.10496 2.21805 2.21822 2.21823 Alpha virt. eigenvalues -- 2.40714 2.40716 2.44130 2.44133 2.44140 Alpha virt. eigenvalues -- 2.47221 2.47803 2.47832 2.47836 2.66379 Alpha virt. eigenvalues -- 2.66385 2.66392 2.71247 2.71258 2.75254 Alpha virt. eigenvalues -- 2.75255 2.75273 2.95955 3.03728 3.03729 Alpha virt. eigenvalues -- 3.03745 3.20500 3.20500 3.20505 3.23300 Alpha virt. eigenvalues -- 3.23310 3.23313 3.32428 3.32436 3.96337 Alpha virt. eigenvalues -- 4.31134 4.33167 4.33174 4.33178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780204 0.240638 -0.028878 -0.028861 -0.028861 0.240706 2 C 0.240638 4.928806 0.390115 0.390112 0.390112 -0.045963 3 H -0.028878 0.390115 0.499952 -0.023018 -0.023018 -0.002999 4 H -0.028861 0.390112 -0.023018 0.499912 -0.023032 -0.002990 5 H -0.028861 0.390112 -0.023018 -0.023032 0.499911 0.003866 6 C 0.240706 -0.045963 -0.002999 -0.002990 0.003866 4.928831 7 H -0.028856 -0.003000 0.003165 -0.000390 0.000011 0.390100 8 H -0.028830 0.003863 0.000010 0.000011 -0.000192 0.390101 9 H -0.028848 -0.002996 -0.000389 0.003159 0.000010 0.390107 10 C 0.240706 -0.045963 -0.002995 0.003866 -0.002995 -0.045940 11 H -0.028848 -0.002994 -0.000391 0.000011 0.003160 0.003863 12 H -0.028829 0.003863 0.000011 -0.000192 0.000010 -0.002987 13 H -0.028856 -0.003002 0.003164 0.000011 -0.000389 -0.002993 14 C 0.240706 -0.045899 0.003864 -0.002990 -0.002987 -0.045908 15 H -0.028857 0.003863 -0.000193 0.000010 0.000010 -0.002985 16 H -0.028832 -0.002992 0.000010 -0.000389 0.003155 0.003860 17 H -0.028831 -0.002990 0.000011 0.003155 -0.000390 -0.002993 7 8 9 10 11 12 1 N -0.028856 -0.028830 -0.028848 0.240706 -0.028848 -0.028829 2 C -0.003000 0.003863 -0.002996 -0.045963 -0.002994 0.003863 3 H 0.003165 0.000010 -0.000389 -0.002995 -0.000391 0.000011 4 H -0.000390 0.000011 0.003159 0.003866 0.000011 -0.000192 5 H 0.000011 -0.000192 0.000010 -0.002995 0.003160 0.000010 6 C 0.390100 0.390101 0.390107 -0.045940 0.003863 -0.002987 7 H 0.499975 -0.023033 -0.023033 -0.002996 0.000010 -0.000388 8 H -0.023033 0.499868 -0.023032 -0.002984 0.000010 0.003151 9 H -0.023033 -0.023032 0.499921 0.003863 -0.000192 0.000010 10 C -0.002996 -0.002984 0.003863 4.928831 0.390107 0.390101 11 H 0.000010 0.000010 -0.000192 0.390107 0.499921 -0.023032 12 H -0.000388 0.003151 0.000010 0.390101 -0.023032 0.499868 13 H 0.003161 -0.000390 0.000011 0.390100 -0.023033 -0.023033 14 C 0.003863 -0.002989 -0.002986 -0.045908 -0.002989 -0.002987 15 H 0.000010 0.003154 -0.000390 -0.002989 -0.000389 0.003155 16 H -0.000192 0.000010 0.000011 -0.002989 0.003153 -0.000389 17 H 0.000011 -0.000388 0.003154 0.003860 0.000010 0.000011 13 14 15 16 17 1 N -0.028856 0.240706 -0.028857 -0.028832 -0.028831 2 C -0.003002 -0.045899 0.003863 -0.002992 -0.002990 3 H 0.003164 0.003864 -0.000193 0.000010 0.000011 4 H 0.000011 -0.002990 0.000010 -0.000389 0.003155 5 H -0.000389 -0.002987 0.000010 0.003155 -0.000390 6 C -0.002993 -0.045908 -0.002985 0.003860 -0.002993 7 H 0.003161 0.003863 0.000010 -0.000192 0.000011 8 H -0.000390 -0.002989 0.003154 0.000010 -0.000388 9 H 0.000011 -0.002986 -0.000390 0.000011 0.003154 10 C 0.390100 -0.045908 -0.002989 -0.002989 0.003860 11 H -0.023033 -0.002989 -0.000389 0.003153 0.000010 12 H -0.023033 -0.002987 0.003155 -0.000389 0.000011 13 H 0.499976 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928871 0.390107 0.390096 0.390096 15 H 0.000010 0.390107 0.499885 -0.023023 -0.023023 16 H 0.000011 0.390096 -0.023023 0.499879 -0.023051 17 H -0.000192 0.390096 -0.023023 -0.023051 0.499879 Mulliken charges: 1 1 N -0.396775 2 C -0.195571 3 H 0.181578 4 H 0.181617 5 H 0.181617 6 C -0.195675 7 H 0.181582 8 H 0.181659 9 H 0.181621 10 C -0.195675 11 H 0.181621 12 H 0.181658 13 H 0.181582 14 C -0.195825 15 H 0.181643 16 H 0.181671 17 H 0.181671 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396775 2 C 0.349241 6 C 0.349187 10 C 0.349187 14 C 0.349160 APT charges: 1 1 N -0.362988 2 C 0.190948 3 H 0.049966 4 H 0.049945 5 H 0.049944 6 C 0.190884 7 H 0.049895 8 H 0.049977 9 H 0.049955 10 C 0.190884 11 H 0.049955 12 H 0.049976 13 H 0.049897 14 C 0.190820 15 H 0.049957 16 H 0.049993 17 H 0.049992 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362988 2 C 0.340803 6 C 0.340712 10 C 0.340712 14 C 0.340762 Electronic spatial extent (au): = 3754.4248 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.6441 Y= -14.0507 Z= 0.0000 Tot= 22.5552 Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.9720 YY= 15.2657 ZZ= -25.8394 XY= 51.6144 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5059 YY= 5.7996 ZZ= -35.3055 XY= 51.6144 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.5747 YYY= 105.6847 ZZZ= 0.0000 XYY= -55.5117 XXY= -114.0094 XXZ= 0.0002 XZZ= 95.4874 YZZ= 76.3879 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1369.4997 YYYY= -1136.7974 ZZZZ= -171.5282 XXXY= -133.2570 XXXZ= -0.0013 YYYX= -397.6973 YYYZ= 0.0022 ZZZX= -0.0025 ZZZY= 0.0014 XXYY= -79.6474 XXZZ= -413.2079 YYZZ= -282.9808 XXYZ= -0.0024 YYXZ= 0.0015 ZZXY= -277.7491 N-N= 2.130936662542D+02 E-N=-9.116469592600D+02 KE= 2.120109215717D+02 Exact polarizability: 47.616 0.002 47.624 0.000 0.000 47.618 Approx polarizability: 63.543 0.003 63.552 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 --- -13.0055 -0.0009 -0.0008 -0.0007 6.2187 12.1424 Low frequencies --- 181.5408 279.9741 286.8026 Diagonal vibrational polarizability: 1.4003344 1.4012568 1.3998672 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 -- 181.5178 279.9688 286.7963 Red. masses -- 1.0079 1.0329 1.0330 Frc consts -- 0.0196 0.0477 0.0501 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 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 1 0.00 -0.23 -0.13 -0.01 0.04 0.00 -0.02 -0.19 -0.14 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 7 1 -0.25 -0.09 -0.15 -0.31 -0.12 -0.21 0.25 0.07 0.13 8 1 0.00 0.27 0.15 0.01 0.33 0.21 0.02 -0.25 -0.12 9 1 0.25 -0.17 0.00 0.35 -0.25 0.00 -0.19 0.14 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 11 1 -0.25 0.17 0.00 0.35 -0.25 0.00 0.19 -0.14 0.00 12 1 0.00 -0.27 0.15 0.01 0.33 -0.21 -0.02 0.25 -0.11 13 1 0.25 0.09 -0.15 -0.31 -0.12 0.21 -0.25 -0.07 0.13 14 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.02 15 1 0.00 0.00 -0.28 -0.03 -0.04 0.00 0.00 0.00 -0.35 16 1 0.23 0.08 0.14 -0.04 0.00 0.00 0.30 0.12 0.21 17 1 -0.23 -0.08 0.14 -0.04 0.00 0.00 -0.30 -0.12 0.21 4 5 6 A A A Frequencies -- 294.1174 358.3616 359.8272 Red. masses -- 1.0330 2.3379 2.3407 Frc consts -- 0.0526 0.1769 0.1786 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.17 0.00 0.00 0.00 0.17 3 1 0.00 0.00 0.48 0.17 0.23 0.00 0.00 0.00 0.25 4 1 -0.01 0.40 -0.22 -0.09 0.24 0.00 -0.15 0.00 0.23 5 1 0.01 -0.40 -0.22 -0.09 0.24 0.00 0.15 0.00 0.23 6 6 -0.01 -0.02 -0.02 -0.08 -0.12 -0.10 0.14 -0.10 0.00 7 1 0.03 -0.01 -0.01 -0.08 -0.12 -0.22 0.25 -0.06 -0.13 8 1 -0.01 -0.06 -0.05 -0.08 -0.12 -0.21 0.14 -0.21 0.13 9 1 -0.06 -0.01 0.00 -0.17 -0.25 0.01 0.20 -0.14 0.00 10 6 0.01 0.02 -0.02 -0.08 -0.12 0.10 -0.14 0.10 0.00 11 1 0.06 0.01 0.00 -0.17 -0.25 -0.01 -0.20 0.14 0.00 12 1 0.01 0.06 -0.05 -0.08 -0.12 0.21 -0.14 0.21 0.13 13 1 -0.03 0.01 -0.01 -0.08 -0.12 0.22 -0.25 0.06 -0.13 14 6 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 -0.17 15 1 0.00 0.00 0.36 0.16 0.25 0.00 0.00 0.00 -0.25 16 1 -0.28 -0.08 -0.14 0.26 0.00 0.00 0.05 -0.15 -0.24 17 1 0.28 0.08 -0.14 0.26 0.00 0.00 -0.05 0.15 -0.24 7 8 9 A A A Frequencies -- 452.8533 454.2293 455.0023 Red. masses -- 2.3570 2.3605 2.3629 Frc consts -- 0.2848 0.2869 0.2882 IR Inten -- 0.2481 0.2446 0.2423 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.14 0.00 0.14 0.06 0.00 0.00 0.00 0.15 2 6 -0.08 -0.12 0.00 0.18 -0.05 0.00 0.00 0.00 -0.13 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 0.23 -0.09 0.00 0.24 0.00 -0.23 5 1 0.05 -0.22 0.00 0.22 -0.09 -0.01 -0.24 0.00 -0.23 6 6 0.09 -0.07 -0.08 -0.07 0.02 -0.13 -0.09 -0.13 0.09 7 1 0.22 -0.02 -0.31 -0.16 -0.01 -0.15 -0.09 -0.13 -0.02 8 1 0.08 -0.23 0.02 -0.06 0.10 -0.35 -0.09 -0.12 -0.02 9 1 0.10 -0.21 0.00 -0.22 -0.09 -0.01 -0.16 -0.23 0.18 10 6 0.09 -0.07 0.08 -0.06 0.03 0.13 0.09 0.13 0.09 11 1 0.10 -0.21 0.01 -0.21 -0.08 0.01 0.16 0.23 0.18 12 1 0.09 -0.23 -0.02 -0.06 0.10 0.35 0.09 0.12 -0.02 13 1 0.22 -0.02 0.31 -0.15 -0.01 0.15 0.09 0.13 -0.02 14 6 -0.06 0.19 0.00 -0.12 -0.03 0.00 0.00 0.00 -0.13 15 1 -0.06 0.20 0.00 -0.12 -0.33 0.00 0.00 0.00 -0.24 16 1 -0.04 0.17 0.00 -0.27 0.06 -0.01 0.08 -0.23 -0.23 17 1 -0.04 0.17 0.00 -0.27 0.07 0.00 -0.07 0.23 -0.23 10 11 12 A A A Frequencies -- 735.9268 939.1905 939.5340 Red. masses -- 3.9948 2.6853 2.6756 Frc consts -- 1.2747 1.3955 1.3916 IR Inten -- 0.0000 21.6771 21.7695 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.21 -0.11 0.00 0.11 0.21 0.00 2 6 0.26 0.00 0.00 -0.21 -0.03 0.00 -0.11 0.05 0.00 3 1 0.25 -0.01 0.00 0.05 0.06 0.00 -0.43 -0.05 0.00 4 1 0.25 0.00 0.01 -0.24 0.04 -0.03 0.10 -0.10 0.01 5 1 0.25 0.00 -0.01 -0.24 0.04 0.03 0.10 -0.10 -0.01 6 6 -0.09 -0.12 0.21 0.05 -0.04 0.02 -0.03 -0.03 0.14 7 1 -0.08 -0.12 0.20 -0.20 -0.13 0.26 0.01 -0.01 -0.16 8 1 -0.09 -0.11 0.20 0.05 0.22 -0.29 -0.03 -0.06 -0.08 9 1 -0.08 -0.11 0.21 -0.12 0.04 0.04 -0.15 -0.24 0.32 10 6 -0.09 -0.12 -0.21 0.05 -0.04 -0.02 -0.03 -0.03 -0.14 11 1 -0.08 -0.11 -0.21 -0.12 0.04 -0.04 -0.15 -0.24 -0.32 12 1 -0.09 -0.11 -0.20 0.05 0.22 0.29 -0.03 -0.07 0.08 13 1 -0.08 -0.12 -0.20 -0.20 -0.13 -0.26 0.01 -0.01 0.16 14 6 -0.09 0.25 0.00 -0.02 0.18 0.00 0.10 -0.14 0.00 15 1 -0.09 0.23 0.00 -0.01 -0.19 0.00 0.10 -0.40 0.00 16 1 -0.08 0.23 -0.01 -0.15 0.22 -0.03 -0.10 0.01 0.00 17 1 -0.08 0.23 0.01 -0.15 0.22 0.03 -0.10 0.01 0.00 13 14 15 A A A Frequencies -- 940.1258 1075.2030 1075.6904 Red. masses -- 2.6845 1.1935 1.1939 Frc consts -- 1.3979 0.8129 0.8140 IR Inten -- 21.8780 0.0057 0.0002 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.06 0.00 0.08 0.00 0.00 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 -0.09 0.22 -0.16 0.05 0.06 0.00 -0.01 5 1 -0.35 -0.02 -0.09 0.22 -0.16 -0.05 -0.05 -0.01 -0.01 6 6 0.08 0.12 -0.14 0.04 -0.03 0.00 -0.01 0.06 0.03 7 1 0.03 0.10 -0.23 -0.14 -0.09 0.17 0.10 0.11 -0.36 8 1 0.08 0.07 -0.23 0.04 0.16 -0.17 -0.01 -0.17 -0.04 9 1 -0.07 -0.09 0.05 -0.09 0.06 0.00 -0.05 -0.25 0.24 10 6 -0.08 -0.12 -0.14 0.04 -0.03 0.00 0.01 -0.06 0.03 11 1 0.07 0.09 0.05 -0.09 0.06 -0.01 0.05 0.26 0.24 12 1 -0.08 -0.07 -0.23 0.04 0.16 0.17 0.01 0.17 -0.04 13 1 -0.03 -0.10 -0.23 -0.14 -0.09 -0.16 -0.10 -0.11 -0.36 14 6 0.00 0.00 0.06 -0.08 -0.03 0.00 0.00 0.00 -0.08 15 1 0.00 0.00 -0.12 -0.08 0.46 0.00 0.00 0.00 0.18 16 1 0.10 -0.35 -0.09 0.22 -0.16 0.05 -0.08 0.38 0.10 17 1 -0.10 0.35 -0.09 0.22 -0.16 -0.05 0.08 -0.38 0.10 16 17 18 A A A Frequencies -- 1076.1495 1182.2100 1182.9261 Red. masses -- 1.1938 1.3069 1.3066 Frc consts -- 0.8146 1.0762 1.0772 IR Inten -- 0.0008 0.0010 0.0002 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.08 0.00 -0.08 0.00 0.00 0.00 0.08 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 1 0.39 0.05 0.10 -0.18 0.13 0.05 -0.32 -0.05 -0.07 6 6 0.06 0.01 0.03 0.04 0.06 0.05 0.07 -0.05 0.00 7 1 -0.17 -0.08 -0.01 -0.04 0.03 -0.23 -0.19 -0.14 0.23 8 1 0.07 0.15 -0.36 0.04 -0.03 -0.22 0.07 0.23 -0.23 9 1 -0.22 -0.11 0.22 -0.14 -0.20 0.28 -0.13 0.09 0.00 10 6 -0.06 -0.01 0.03 0.04 0.06 -0.05 -0.07 0.05 0.00 11 1 0.22 0.11 0.22 -0.14 -0.20 -0.28 0.13 -0.09 0.00 12 1 -0.07 -0.15 -0.36 0.04 -0.03 0.22 -0.07 -0.23 -0.23 13 1 0.17 0.07 -0.01 -0.04 0.03 0.23 0.19 0.14 0.23 14 6 0.00 0.00 0.02 -0.08 -0.03 0.00 0.00 0.00 -0.08 15 1 0.00 0.00 -0.04 -0.08 0.36 0.00 0.00 0.00 0.15 16 1 0.02 -0.08 -0.02 0.18 -0.13 0.05 -0.06 0.31 0.07 17 1 -0.02 0.08 -0.02 0.18 -0.13 -0.05 0.06 -0.31 0.07 19 20 21 A A A Frequencies -- 1305.7878 1306.2028 1307.0932 Red. masses -- 2.0712 2.0684 2.0727 Frc consts -- 2.0807 2.0792 2.0864 IR Inten -- 1.1142 1.0582 1.1151 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 0.13 0.00 0.00 0.00 0.22 -0.13 0.18 0.00 2 6 -0.06 -0.06 0.00 0.00 0.00 -0.11 0.04 -0.09 0.00 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 1 -0.08 0.12 0.09 0.32 0.12 0.09 -0.17 0.19 0.08 6 6 -0.08 -0.05 -0.02 -0.01 -0.02 -0.08 0.07 -0.08 -0.01 7 1 0.20 0.05 0.13 0.06 0.00 0.20 -0.18 -0.17 0.25 8 1 -0.08 0.02 0.26 -0.01 0.06 0.20 0.07 0.31 -0.12 9 1 0.20 0.12 -0.23 0.05 0.08 -0.16 -0.18 0.22 -0.08 10 6 -0.08 -0.05 0.02 0.01 0.02 -0.08 0.07 -0.08 0.01 11 1 0.20 0.12 0.23 -0.05 -0.08 -0.16 -0.18 0.22 0.08 12 1 -0.08 0.02 -0.26 0.01 -0.05 0.20 0.07 0.31 0.12 13 1 0.20 0.05 -0.13 -0.06 -0.01 0.19 -0.18 -0.17 -0.25 14 6 -0.09 -0.05 0.00 0.00 0.00 -0.11 0.05 -0.05 0.00 15 1 -0.09 0.36 0.00 0.00 0.00 0.29 0.05 -0.05 0.00 16 1 0.25 -0.09 0.12 0.00 0.34 0.09 -0.10 0.06 0.00 17 1 0.25 -0.09 -0.12 0.00 -0.34 0.09 -0.10 0.06 0.00 22 23 24 A A A Frequencies -- 1451.8146 1454.2640 1454.5891 Red. masses -- 1.1457 1.1451 1.1450 Frc consts -- 1.4228 1.4268 1.4274 IR Inten -- 5.2728 5.2030 5.3558 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 0.04 2 6 -0.04 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 3 1 0.19 0.07 0.00 0.41 0.16 0.00 0.00 0.00 0.03 4 1 0.18 -0.01 -0.07 0.43 -0.09 -0.14 -0.02 -0.01 0.01 5 1 0.18 -0.01 0.07 0.43 -0.09 0.14 0.01 0.01 0.01 6 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 -0.03 -0.04 0.06 7 1 -0.07 -0.03 0.14 0.10 0.03 -0.23 0.21 0.06 -0.34 8 1 0.01 -0.05 0.13 0.00 0.12 -0.23 -0.01 0.21 -0.34 9 1 -0.09 -0.08 0.08 0.10 0.17 -0.13 0.20 0.28 -0.23 10 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 0.03 0.04 0.06 11 1 -0.09 -0.08 -0.08 0.10 0.17 0.13 -0.20 -0.28 -0.23 12 1 0.01 -0.05 -0.13 0.00 0.12 0.23 0.01 -0.21 -0.34 13 1 -0.07 -0.03 -0.14 0.09 0.03 0.23 -0.21 -0.06 -0.34 14 6 -0.03 0.09 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 15 1 -0.01 -0.50 0.00 0.01 0.02 0.00 0.00 0.00 0.03 16 1 0.24 -0.41 -0.15 -0.04 0.03 0.00 0.01 0.02 0.01 17 1 0.24 -0.41 0.15 -0.04 0.03 0.00 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 1485.7915 1486.3249 1486.9003 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3579 1.3596 1.3596 IR Inten -- 0.0044 0.0303 0.0092 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 3 1 0.00 0.00 0.01 -0.19 -0.09 0.00 0.00 0.00 0.42 4 1 0.00 0.00 0.00 0.11 0.29 -0.22 0.18 -0.23 0.04 5 1 0.00 0.01 0.00 0.11 0.29 0.22 -0.18 0.22 0.04 6 6 0.00 0.03 0.02 -0.02 0.01 0.00 0.03 0.00 0.01 7 1 -0.27 -0.08 0.07 0.05 0.03 0.18 -0.27 -0.10 -0.25 8 1 0.00 -0.36 -0.21 -0.01 -0.05 -0.15 0.02 -0.16 0.15 9 1 0.27 0.01 -0.10 0.20 -0.16 0.01 -0.18 0.27 -0.07 10 6 0.00 -0.03 0.02 -0.02 0.01 0.00 -0.03 0.00 0.01 11 1 -0.27 -0.02 -0.10 0.21 -0.16 -0.01 0.18 -0.27 -0.07 12 1 0.00 0.36 -0.21 -0.01 -0.06 0.16 -0.02 0.16 0.15 13 1 0.27 0.08 0.06 0.04 0.03 -0.18 0.27 0.10 -0.25 14 6 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 0.01 15 1 0.00 0.00 0.40 0.02 0.25 0.00 0.00 0.00 -0.14 16 1 0.25 -0.09 0.03 -0.27 -0.20 -0.24 -0.09 0.03 -0.01 17 1 -0.26 0.09 0.04 -0.26 -0.20 0.24 0.09 -0.03 -0.01 28 29 30 A A A Frequencies -- 1501.3843 1501.9312 1511.4420 Red. masses -- 1.0344 1.0348 1.1776 Frc consts -- 1.3738 1.3753 1.5850 IR Inten -- 0.0144 0.0302 0.0133 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.03 0.00 0.03 0.00 0.06 0.00 0.00 3 1 0.00 0.00 -0.36 0.19 0.08 0.00 -0.28 -0.12 0.00 4 1 -0.17 0.19 -0.03 -0.09 -0.25 0.19 -0.26 0.08 0.08 5 1 0.16 -0.19 -0.03 -0.09 -0.25 -0.19 -0.26 0.08 -0.08 6 6 0.02 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.05 7 1 -0.05 -0.03 -0.23 0.31 0.10 0.06 0.14 0.04 -0.24 8 1 0.01 0.07 0.23 -0.01 0.33 0.07 -0.02 0.14 -0.25 9 1 -0.28 0.19 0.00 -0.10 -0.13 0.11 0.15 0.19 -0.15 10 6 -0.02 0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.03 -0.05 11 1 0.28 -0.19 0.00 -0.11 -0.13 -0.11 0.15 0.19 0.15 12 1 -0.01 -0.07 0.23 0.00 0.33 -0.07 -0.02 0.14 0.25 13 1 0.05 0.03 -0.23 0.31 0.10 -0.05 0.14 0.04 0.24 14 6 0.00 0.00 -0.03 0.02 0.01 0.00 -0.02 0.06 0.00 15 1 0.00 0.00 0.37 0.01 0.19 0.00 -0.01 -0.27 0.00 16 1 0.24 -0.10 0.03 -0.19 -0.16 -0.18 0.13 -0.23 -0.10 17 1 -0.24 0.09 0.03 -0.19 -0.16 0.18 0.13 -0.23 0.10 31 32 33 A A A Frequencies -- 1530.3515 1531.4238 1532.6923 Red. masses -- 1.0587 1.0584 1.0583 Frc consts -- 1.4609 1.4625 1.4648 IR Inten -- 53.6094 53.6934 53.4078 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.02 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.05 2 6 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 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 1 -0.03 -0.10 -0.08 0.13 0.28 0.22 -0.23 0.23 0.03 6 6 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.13 0.05 0.30 0.27 0.09 -0.04 0.20 0.07 0.04 8 1 -0.01 0.03 -0.29 0.00 0.31 0.12 -0.01 0.21 0.04 9 1 0.30 -0.27 0.03 -0.19 -0.08 0.11 -0.07 -0.11 0.09 10 6 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 11 1 0.30 -0.27 -0.03 -0.19 -0.08 -0.11 0.08 0.11 0.09 12 1 -0.01 0.03 0.29 0.00 0.31 -0.12 0.01 -0.21 0.04 13 1 0.13 0.05 -0.31 0.27 0.09 0.04 -0.20 -0.07 0.04 14 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 15 1 0.00 -0.22 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 16 1 0.18 0.16 0.18 0.14 0.15 0.14 0.28 -0.14 0.03 17 1 0.18 0.16 -0.18 0.14 0.15 -0.14 -0.28 0.14 0.03 34 35 36 A A A Frequencies -- 3086.1407 3086.4956 3087.0050 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7818 5.7830 5.7845 IR Inten -- 1.0645 1.0596 1.0746 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 3 1 0.00 0.00 0.00 -0.06 0.18 0.00 -0.14 0.44 0.00 4 1 0.00 0.00 0.01 -0.05 -0.08 -0.15 -0.14 -0.22 -0.38 5 1 0.00 0.00 0.00 -0.05 -0.08 0.15 -0.14 -0.22 0.38 6 6 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 0.39 0.01 0.10 -0.26 -0.01 0.02 -0.06 0.00 8 1 0.41 -0.01 0.01 -0.29 0.00 -0.01 -0.05 0.00 0.00 9 1 -0.14 -0.20 -0.32 0.10 0.14 0.24 0.02 0.03 0.05 10 6 0.01 0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.00 11 1 0.14 0.20 -0.32 0.10 0.15 -0.24 0.02 0.03 -0.05 12 1 -0.41 0.01 0.01 -0.29 0.00 0.01 -0.05 0.00 0.00 13 1 0.14 -0.38 0.01 0.10 -0.27 0.01 0.02 -0.06 0.00 14 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 15 1 0.00 0.00 0.00 0.37 0.01 0.00 -0.33 -0.01 0.00 16 1 0.00 0.00 0.01 -0.12 -0.16 0.30 0.12 0.15 -0.27 17 1 0.00 0.00 0.01 -0.12 -0.16 -0.30 0.12 0.15 0.27 37 38 39 A A A Frequencies -- 3095.3829 3187.3990 3187.6891 Red. masses -- 1.0325 1.1090 1.1089 Frc consts -- 5.8288 6.6383 6.6389 IR Inten -- 0.0010 0.0003 0.0023 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 3 1 -0.09 0.28 0.00 0.00 0.00 0.00 -0.12 0.37 0.00 4 1 -0.09 -0.14 -0.24 0.02 0.02 0.04 0.07 0.09 0.18 5 1 -0.09 -0.14 0.24 -0.02 -0.02 0.04 0.06 0.08 -0.15 6 6 -0.01 -0.01 0.02 0.03 -0.05 -0.02 -0.03 0.01 0.00 7 1 -0.10 0.26 0.00 -0.18 0.50 0.01 0.07 -0.21 -0.01 8 1 0.28 0.00 0.00 -0.30 0.00 -0.01 0.28 0.00 0.01 9 1 -0.10 -0.14 -0.23 0.09 0.11 0.19 0.02 0.03 0.05 10 6 -0.01 -0.01 -0.02 -0.03 0.05 -0.02 -0.04 0.01 0.01 11 1 -0.10 -0.14 0.23 -0.09 -0.11 0.19 0.04 0.06 -0.10 12 1 0.28 0.00 0.00 0.30 0.00 -0.01 0.33 0.00 -0.01 13 1 -0.10 0.26 0.00 0.18 -0.50 0.01 0.07 -0.20 0.01 14 6 -0.01 0.02 0.00 0.00 0.00 0.04 0.06 0.02 0.00 15 1 0.30 0.01 0.00 0.00 0.00 0.00 -0.55 -0.01 0.00 16 1 -0.10 -0.14 0.25 0.09 0.12 -0.21 -0.09 -0.13 0.24 17 1 -0.10 -0.14 -0.25 -0.09 -0.12 -0.21 -0.08 -0.12 -0.22 40 41 42 A A A Frequencies -- 3187.7041 3188.5766 3189.0167 Red. masses -- 1.1089 1.1101 1.1099 Frc consts -- 6.6392 6.6497 6.6502 IR Inten -- 0.0007 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 -0.07 3 1 0.01 -0.02 0.00 -0.15 0.47 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 0.39 5 1 -0.08 -0.13 0.22 0.08 0.11 -0.21 -0.15 -0.23 0.39 6 6 0.05 0.02 0.03 0.02 0.04 0.03 -0.02 0.02 0.00 7 1 0.00 0.01 0.01 0.10 -0.24 0.00 0.06 -0.16 -0.01 8 1 -0.47 0.01 -0.01 -0.14 0.01 0.00 0.14 0.00 0.01 9 1 -0.15 -0.23 -0.37 -0.14 -0.20 -0.32 -0.01 -0.01 -0.03 10 6 -0.05 -0.02 0.03 0.02 0.04 -0.03 0.02 -0.02 0.00 11 1 0.15 0.22 -0.36 -0.14 -0.20 0.32 0.02 0.01 -0.03 12 1 0.43 -0.01 -0.01 -0.15 0.01 0.00 -0.14 0.00 0.01 13 1 -0.01 0.01 0.00 0.09 -0.24 0.00 -0.06 0.16 -0.01 14 6 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 15 1 0.03 0.00 0.00 0.28 0.01 0.00 0.00 0.00 0.01 16 1 -0.05 -0.07 0.12 0.04 0.06 -0.12 0.16 0.21 -0.37 17 1 0.06 0.08 0.15 0.04 0.06 0.12 -0.16 -0.21 -0.38 43 44 45 A A A Frequencies -- 3193.5392 3193.8925 3194.1110 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6627 6.6641 6.6649 IR Inten -- 0.8034 0.7926 0.8005 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.06 3 1 -0.13 0.40 0.00 0.09 -0.28 0.00 0.00 0.00 0.01 4 1 0.06 0.09 0.17 -0.05 -0.07 -0.14 -0.14 -0.21 -0.36 5 1 0.06 0.09 -0.17 -0.05 -0.07 0.13 0.14 0.21 -0.36 6 6 0.04 -0.04 -0.01 0.03 0.02 0.03 0.02 0.02 0.02 7 1 -0.16 0.43 0.01 0.03 -0.07 0.00 0.05 -0.11 0.00 8 1 -0.34 0.00 -0.01 -0.31 0.01 0.00 -0.13 0.01 0.00 9 1 0.05 0.05 0.09 -0.13 -0.18 -0.30 -0.09 -0.13 -0.22 10 6 0.04 -0.04 0.01 0.03 0.02 -0.03 -0.02 -0.02 0.02 11 1 0.05 0.05 -0.09 -0.13 -0.18 0.30 0.09 0.13 -0.22 12 1 -0.34 0.00 0.01 -0.31 0.01 0.00 0.13 -0.01 0.00 13 1 -0.16 0.43 -0.01 0.03 -0.07 0.00 -0.05 0.12 0.00 14 6 0.02 0.01 0.00 0.05 0.02 0.00 0.00 0.00 0.06 15 1 -0.19 0.00 0.00 -0.48 -0.01 0.00 0.00 0.00 0.01 16 1 -0.03 -0.03 0.07 -0.08 -0.11 0.21 0.15 0.20 -0.36 17 1 -0.03 -0.03 -0.07 -0.08 -0.11 -0.21 -0.15 -0.20 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.77153 390.81519 390.88159 X -0.34510 -0.00201 0.93856 Y 0.93856 0.00220 0.34511 Z -0.00275 1.00000 0.00113 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22165 0.22162 0.22159 Rotational constants (GHZ): 4.61841 4.61789 4.61710 Zero-point vibrational energy 430623.2 (Joules/Mol) 102.92141 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 261.16 402.81 412.64 423.17 515.60 (Kelvin) 517.71 651.55 653.53 654.65 1058.83 1351.28 1351.78 1352.63 1546.98 1547.68 1548.34 1700.93 1701.96 1878.73 1879.33 1880.61 2088.83 2092.36 2092.83 2137.72 2138.49 2139.32 2160.15 2160.94 2174.63 2201.83 2203.37 2205.20 4440.26 4440.77 4441.51 4453.56 4585.95 4586.37 4586.39 4587.64 4588.28 4594.78 4595.29 4595.61 Zero-point correction= 0.164016 (Hartree/Particle) Thermal correction to Energy= 0.170683 Thermal correction to Enthalpy= 0.171627 Thermal correction to Gibbs Free Energy= 0.135063 Sum of electronic and zero-point Energies= -214.017257 Sum of electronic and thermal Energies= -214.010590 Sum of electronic and thermal Enthalpies= -214.009645 Sum of electronic and thermal Free Energies= -214.046209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.105 24.891 76.955 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.328 18.930 12.538 Vibration 1 0.630 1.865 2.313 Vibration 2 0.680 1.711 1.534 Vibration 3 0.684 1.698 1.493 Vibration 4 0.689 1.685 1.450 Vibration 5 0.733 1.558 1.129 Vibration 6 0.734 1.555 1.123 Vibration 7 0.811 1.355 0.787 Vibration 8 0.813 1.352 0.783 Vibration 9 0.813 1.350 0.781 Q Log10(Q) Ln(Q) Total Bot 0.750525D-62 -62.124635 -143.047259 Total V=0 0.207584D+14 13.317194 30.663973 Vib (Bot) 0.342289D-74 -74.465607 -171.463397 Vib (Bot) 1 0.110593D+01 0.043726 0.100683 Vib (Bot) 2 0.686737D+00 -0.163209 -0.375803 Vib (Bot) 3 0.667951D+00 -0.175255 -0.403540 Vib (Bot) 4 0.648726D+00 -0.187939 -0.432745 Vib (Bot) 5 0.512026D+00 -0.290708 -0.669381 Vib (Bot) 6 0.509444D+00 -0.292904 -0.674436 Vib (Bot) 7 0.377804D+00 -0.422734 -0.973381 Vib (Bot) 8 0.376236D+00 -0.424540 -0.977539 Vib (Bot) 9 0.375359D+00 -0.425553 -0.979872 Vib (V=0) 0.946721D+01 0.976222 2.247835 Vib (V=0) 1 0.171370D+01 0.233935 0.538656 Vib (V=0) 2 0.134948D+01 0.130165 0.299716 Vib (V=0) 3 0.133436D+01 0.125273 0.288453 Vib (V=0) 4 0.131905D+01 0.120262 0.276913 Vib (V=0) 5 0.121566D+01 0.084812 0.195288 Vib (V=0) 6 0.121382D+01 0.084153 0.193769 Vib (V=0) 7 0.112669D+01 0.051803 0.119281 Vib (V=0) 8 0.112574D+01 0.051439 0.118443 Vib (V=0) 9 0.112522D+01 0.051236 0.117975 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874614D+05 4.941816 11.378952 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001915 -0.000004605 -0.000000329 2 6 -0.000109928 -0.000003383 -0.000001316 3 1 0.000022051 -0.000064845 -0.000000108 4 1 0.000026606 0.000028868 0.000053889 5 1 0.000026405 0.000029312 -0.000053239 6 6 0.000030077 0.000050838 -0.000085570 7 1 0.000022237 -0.000062271 0.000002029 8 1 -0.000067511 -0.000000550 -0.000000937 9 1 0.000019325 0.000032637 0.000055856 10 6 0.000028962 0.000052489 0.000085811 11 1 0.000021547 0.000031142 -0.000055876 12 1 -0.000067606 0.000001648 -0.000000295 13 1 0.000020273 -0.000063451 -0.000000800 14 6 0.000042585 -0.000095782 0.000001359 15 1 -0.000066198 0.000002405 0.000000379 16 1 0.000024382 0.000032730 -0.000054795 17 1 0.000024878 0.000032819 0.000053940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109928 RMS 0.000044088 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 --- 0.00126 0.00318 0.00332 0.00349 0.01054 Eigenvalues --- 0.01063 0.01689 0.01701 0.01707 0.05288 Eigenvalues --- 0.06351 0.06360 0.06372 0.06828 0.06845 Eigenvalues --- 0.06864 0.07892 0.07896 0.10814 0.10817 Eigenvalues --- 0.10828 0.11200 0.11208 0.11209 0.13242 Eigenvalues --- 0.13250 0.19566 0.19579 0.19587 0.23927 Eigenvalues --- 0.42107 0.42128 0.42142 0.61884 0.67087 Eigenvalues --- 0.67133 0.67135 0.77883 0.77893 0.77896 Eigenvalues --- 0.90605 0.90618 0.90642 0.94074 0.94082 Angle between quadratic step and forces= 77.22 degrees. Linear search not attempted -- first point. TrRot= -0.000031 0.000038 0.000015 0.000003 -0.000002 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.94156 0.00000 0.00000 0.00001 0.00001 -6.94155 Y1 -5.52806 0.00000 0.00000 -0.00001 -0.00001 -5.52807 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -9.79384 -0.00011 0.00000 -0.00014 -0.00014 -9.79397 Y2 -5.52770 0.00000 0.00000 -0.00006 -0.00007 -5.52778 Z2 -0.00015 0.00000 0.00000 -0.00003 -0.00003 -0.00018 X3 -10.45959 0.00002 0.00000 -0.00003 -0.00004 -10.45963 Y3 -3.57795 -0.00006 0.00000 -0.00022 -0.00024 -3.57819 Z3 0.00018 0.00000 0.00000 -0.00049 -0.00049 -0.00031 X4 -10.46050 0.00003 0.00000 0.00007 0.00008 -10.46041 Y4 -6.50211 0.00003 0.00000 -0.00039 -0.00041 -6.50252 Z4 -1.68862 0.00005 0.00000 0.00031 0.00031 -1.68831 X5 -10.46067 0.00003 0.00000 0.00004 0.00004 -10.46063 Y5 -6.50274 0.00003 0.00000 0.00039 0.00037 -6.50237 Z5 1.68788 -0.00005 0.00000 0.00007 0.00006 1.68795 X6 -5.99133 0.00003 0.00000 0.00002 0.00002 -5.99131 Y6 -4.18332 0.00005 0.00000 0.00006 0.00007 -4.18325 Z6 -2.32891 -0.00009 0.00000 -0.00012 -0.00012 -2.32902 X7 -6.68924 0.00002 0.00000 0.00109 0.00108 -6.68816 Y7 -2.24481 -0.00006 0.00000 0.00024 0.00024 -2.24457 Z7 -2.31070 0.00000 0.00000 0.00060 0.00060 -2.31011 X8 -3.93110 -0.00007 0.00000 -0.00017 -0.00017 -3.93128 Y8 -4.19221 0.00000 0.00000 -0.00108 -0.00106 -4.19328 Z8 -2.31117 0.00000 0.00000 -0.00073 -0.00073 -2.31190 X9 -6.68747 0.00002 0.00000 -0.00103 -0.00102 -6.68849 Y9 -5.16889 0.00003 0.00000 0.00083 0.00083 -5.16806 Z9 -3.99890 0.00006 0.00000 0.00010 0.00010 -3.99880 X10 -5.99157 0.00003 0.00000 -0.00003 -0.00004 -5.99161 Y10 -4.18310 0.00005 0.00000 0.00010 0.00011 -4.18299 Z10 2.32888 0.00009 0.00000 0.00012 0.00012 2.32900 X11 -6.68927 0.00002 0.00000 0.00024 0.00023 -6.68904 Y11 -5.16754 0.00003 0.00000 -0.00004 -0.00004 -5.16758 Z11 3.99889 -0.00006 0.00000 -0.00010 -0.00009 3.99879 X12 -3.93134 -0.00007 0.00000 -0.00022 -0.00023 -3.93157 Y12 -4.19347 0.00000 0.00000 0.00039 0.00041 -4.19306 Z12 2.31221 0.00000 0.00000 -0.00005 -0.00005 2.31216 X13 -6.68809 0.00002 0.00000 -0.00030 -0.00032 -6.68842 Y13 -2.24411 -0.00006 0.00000 -0.00020 -0.00020 -2.24430 Z13 2.30958 0.00000 0.00000 0.00017 0.00017 2.30975 X14 -5.99074 0.00004 0.00000 0.00013 0.00014 -5.99059 Y14 -8.21722 -0.00010 0.00000 -0.00010 -0.00010 -8.21732 Z14 0.00018 0.00000 0.00000 0.00003 0.00003 0.00021 X15 -3.93056 -0.00007 0.00000 -0.00007 -0.00005 -3.93061 Y15 -8.19593 0.00000 0.00000 0.00003 0.00004 -8.19589 Z15 -0.00024 0.00000 0.00000 0.00055 0.00056 0.00031 X16 -6.68696 0.00002 0.00000 -0.00024 -0.00022 -6.68718 Y16 -9.17124 0.00003 0.00000 -0.00010 -0.00010 -9.17134 Z16 1.68842 -0.00005 0.00000 -0.00035 -0.00035 1.68807 X17 -6.68764 0.00002 0.00000 0.00061 0.00063 -6.68700 Y17 -9.17170 0.00003 0.00000 0.00016 0.00016 -9.17154 Z17 -1.68752 0.00005 0.00000 -0.00008 -0.00008 -1.68761 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-9.424128D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-17-1\Freq\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\14 -Oct-2013\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity\\[N(CH3) 4]+ Optimisation\\1,1\N,-3.673315,-2.925324,0.\C,-5.182676,-2.925135,- 0.000078\H,-5.534976,-1.893367,0.000095\H,-5.535456,-3.44077,-0.893577 \H,-5.53555,-3.441104,0.89319\C,-3.170473,-2.213715,-1.232405\H,-3.539 794,-1.187904,-1.222772\H,-2.080251,-2.218424,-1.223018\H,-3.538856,-2 .735258,-2.116125\C,-3.170601,-2.213601,1.23239\H,-3.539811,-2.734543, 2.116119\H,-2.080378,-2.219089,1.223567\H,-3.539187,-1.18753,1.222176\ C,-3.170161,-4.348365,0.000093\H,-2.079962,-4.337099,-0.000128\H,-3.53 8585,-4.85321,0.893474\H,-3.538945,-4.853456,-0.892999\\Version=ES64L- G09RevD.01\HF=-214.1812726\RMSD=2.402e-09\RMSF=4.409e-05\ZeroPoint=0.1 640157\Thermal=0.170683\Dipole=0.0000932,-0.0001373,-0.0000007\DipoleD eriv=-0.3631671,-0.0002896,-0.000004,0.000022,-0.3627236,0.000003,0.00 00037,-0.0000039,-0.3630744,0.4310604,0.0000935,0.0000188,0.0000113,0. 0708388,-0.0000045,0.0000204,0.0000032,0.0709453,0.0592012,-0.0301397, -0.0000034,0.0252186,-0.0182221,-0.0000121,-0.0000024,-0.0000086,0.108 9187,0.0591451,0.0150761,0.0260254,-0.0125574,0.0771084,-0.0549939,-0. 0217818,-0.0549784,0.0135803,0.0591451,0.015071,-0.0260213,-0.0125619, 0.0770878,0.0549989,0.0217864,0.0549983,0.0135986,0.1109117,0.0565634, -0.0979904,0.0566067,0.1507803,-0.1386679,-0.0980252,-0.1385776,0.3109 592,0.0742861,0.0561164,0.0240874,0.02853,0.0114608,0.0097571,0.040027 5,-0.0352827,0.0639395,-0.0080566,-0.0006338,0.001141,0.0267496,0.0940 494,0.0259608,-0.0464444,0.0259536,0.0639383,0.0743938,-0.0488903,-0.0 364665,-0.0488428,0.0397967,-0.0515669,-0.0046644,-0.0066675,0.0356759 ,0.1108931,0.0565447,0.0979685,0.056614,0.1508063,0.1386866,0.0979904, 0.1386047,0.3109522,0.0743263,-0.0488956,0.0365149,-0.048883,0.0398638 ,0.0515348,0.0047014,0.0066418,0.0356749,-0.0080636,-0.0005689,-0.0011 832,0.0268159,0.0940196,-0.02596,0.0464022,-0.0259876,0.0639732,0.0743 544,0.0560719,-0.0241042,0.0284864,0.0114292,-0.0097171,-0.0400106,0.0 353337,0.0639066,0.1106996,-0.1131452,0.00001,-0.1132899,0.3908577,-0. 0000203,0.0000075,-0.0000226,0.0709032,-0.0079907,0.0012343,0.0000139, -0.0537781,0.0489695,0.000011,0.0000128,0.0000064,0.1088916,0.0744427, -0.007096,0.0605895,0.0204351,0.0619424,-0.0059478,0.0446408,0.038818, 0.0135946,0.0744186,-0.0071123,-0.0605966,0.0204234,0.0619351,0.005938 4,-0.0446643,-0.0388309,0.0136222\Polar=47.6159668,0.0015203,47.623688 5,-0.0000074,-0.0000033,47.6178044\PG=C01 [X(C4H12N1)]\NImag=0\\0.5180 9171,-0.00034198,0.51804722,0.00000011,-0.00000272,0.51816037,-0.14939 611,-0.00005407,-0.00000358,0.42166255,0.00031826,-0.09139570,-0.00000 124,-0.00023150,0.63950910,-0.00000259,0.00000042,-0.09120483,-0.00001 301,-0.00000138,0.63903030,-0.01905603,0.03471390,0.00000491,-0.073539 87,0.07200499,0.00001264,0.08743173,-0.00197839,0.00242087,0.00000142, 0.08455173,-0.30761541,-0.00004376,-0.08771782,0.32335488,-0.00000254, 0.00000353,-0.00221677,0.00001536,-0.00004472,-0.05061768,-0.00001405, 0.00004706,0.04742044,-0.01890694,-0.01728849,-0.02998709,-0.07406997, -0.03590531,-0.06257579,0.00490224,0.00377341,0.00951191,0.08780366,0. 00095731,-0.00110818,0.00200996,-0.04211118,-0.11509992,-0.11108983,-0 .01017841,-0.01095527,-0.02468150,0.04371297,0.11661880,0.00165434,0.0 0203253,0.00121503,-0.07337335,-0.11115214,-0.24355465,0.00148132,0.00 196082,0.00217667,0.07615106,0.11930693,0.25453017,-0.01890989,-0.0172 9696,0.02997816,-0.07408479,-0.03594091,0.06258112,0.00490339,0.003777 29,-0.00951037,0.00492095,0.00634777,-0.00806979,0.08782201,0.00096086 ,-0.00110575,-0.00201168,-0.04215136,-0.11518360,0.11113479,-0.0101800 9,-0.01096317,0.02467558,0.00634599,0.00873460,-0.01327621,0.04375301, 0.11670767,-0.00165442,-0.00203563,0.00121464,0.07337610,0.11119676,-0 .24345784,-0.00148489,-0.00196509,0.00218370,0.00807440,0.01328660,-0. 01745303,-0.07615287,-0.11935429,0.25442679,-0.09782400,-0.00899078,0. 01565716,-0.02030048,-0.01856544,0.03220826,0.00120540,-0.00082807,0.0 0047005,0.00116125,-0.00000274,0.00097295,-0.00625688,0.00023795,-0.00 041162,0.61510483,-0.00901549,-0.10456791,0.02255192,-0.00633731,0.000 20175,0.00166468,0.00194717,0.00050343,-0.00109108,0.00023212,-0.00019 825,0.00040418,0.00120161,0.00003040,-0.00047642,-0.03408697,0.5908347 8,0.01575437,0.02249961,-0.13012593,0.01097411,0.00162925,-0.00169582, -0.00139311,0.00000620,0.00019953,-0.00236475,-0.00065673,0.00089304,- 0.00207968,-0.00047480,0.00058245,0.05901996,0.08349451,0.49443693,0.0 0202650,-0.01447570,0.00133612,0.00120844,-0.00149476,0.00013216,-0.00 030619,-0.00000702,0.00056524,-0.00009094,-0.00008394,-0.00005050,-0.0 0001120,0.00013090,-0.00012535,-0.08591253,0.09610514,0.00177299,0.085 81033,0.00379133,-0.01554867,0.00155140,0.00132916,0.00001646,-0.00076 783,-0.00067437,0.00048633,0.00029491,-0.00007325,-0.00018192,0.000029 27,-0.00016090,0.00036941,-0.00003088,0.08985672,-0.29563184,-0.005061 80,-0.09729735,0.31666059,-0.00923115,0.03141734,-0.00534365,-0.001728 07,0.00025089,0.00062375,0.00049500,-0.00013461,0.00014352,0.00024540, -0.00019461,-0.00004920,-0.00017124,-0.00011784,-0.00006782,0.00541121 ,-0.01525918,-0.05069488,-0.00624768,0.00300660,0.05576428,-0.01009553 ,-0.00053979,0.00091642,0.00097160,-0.00103762,0.00179869,0.00016940,- 0.00003068,-0.00014436,0.00016980,0.00014045,-0.00004635,-0.00028080,0 .00000591,-0.00001088,-0.33090487,0.00283270,-0.00528125,-0.00721522,- 0.00093118,-0.00111102,0.35216236,-0.01898709,-0.00312671,0.00174101,- 0.00007461,-0.00177325,0.00265234,-0.00023418,0.00026503,0.00015409,0. 00023637,-0.00000803,0.00008172,-0.00107809,0.00061542,0.00008010,0.00 905462,-0.05077450,-0.00010796,0.03011324,0.00314687,0.00041891,-0.002 50815,0.05014179,0.03260150,0.00170155,-0.00526774,0.00013083,0.002654 62,-0.00483826,-0.00013790,-0.00007548,-0.00014255,0.00013427,0.000310 32,0.00012902,0.00186851,0.00008003,0.00052249,-0.01611139,-0.00001528 ,-0.05071979,0.00076134,-0.00092027,0.00029921,0.00490320,-0.00480870, 0.05579027,0.00209892,0.00608927,0.01321649,0.00120946,0.00063691,0.00 129691,-0.00011007,0.00008079,0.00006003,-0.00029999,-0.00042595,0.000 29824,-0.00001140,0.00004233,-0.00017601,-0.08577690,-0.04949751,-0.08 226680,0.00442041,0.00553232,0.01023014,-0.00716331,-0.01570046,-0.025 68981,0.08557998,0.00606727,0.00650090,0.01870764,0.00083917,0.0002542 3,0.00012473,-0.00017191,-0.00014761,-0.00021274,-0.00011849,0.0003360 1,-0.00002938,0.00022757,-0.00002306,0.00010947,-0.04942685,-0.1207921 6,-0.11635302,-0.01159982,-0.01077827,-0.02361942,0.00138664,0.0006983 7,0.00174247,0.05390730,0.12368511,-0.00791791,-0.01127867,-0.02714882 ,-0.00197813,-0.00088342,0.00042411,0.00019144,0.00002163,-0.00007847, 0.00084547,0.00036414,0.00034371,0.00005422,0.00019692,0.00032428,-0.0 7506652,-0.10616942,-0.22580265,0.00033330,0.00039068,0.00265608,0.000 28049,0.00049494,0.00265515,0.08108264,0.11459201,0.24891883,-0.097819 75,-0.00899072,-0.01565392,-0.02029578,-0.01856383,-0.03221143,0.00120 633,-0.00082816,-0.00047016,-0.00625715,0.00023617,0.00041204,0.001159 98,-0.00000307,-0.00097262,0.00571486,0.00649406,0.00704327,-0.0001009 0,0.00007046,-0.00020144,0.00024108,0.00020111,0.00196598,-0.00111713, -0.00124072,0.00276861,0.61511155,-0.00901284,-0.10457272,-0.02255430, -0.00633438,0.00020636,-0.00165915,0.00194720,0.00050403,0.00109007,0. 00120372,0.00003137,0.00047685,0.00023295,-0.00019974,-0.00040443,0.00 648801,0.01033017,0.00996729,0.00008945,0.00033593,0.00206158,0.000170 86,-0.00000684,0.00043279,-0.00123725,-0.00199761,0.00391809,-0.034079 63,0.59081635,-0.01575176,-0.02250388,-0.13012603,-0.01097743,-0.00163 215,-0.00170461,0.00139229,-0.00000657,0.00020031,0.00207779,0.0004755 4,0.00058175,0.00236514,0.00065768,0.00089326,-0.00703139,-0.00997643, -0.03784945,-0.00049089,-0.00150488,0.00157775,-0.00123584,-0.00092303 ,0.00172254,0.00165638,0.00234286,-0.00252459,-0.05900344,-0.08350744, 0.49444248,0.00210810,0.00608026,-0.01321887,0.00120955,0.00063582,-0. 00129825,-0.00011027,0.00008093,-0.00005998,-0.00001122,0.00004288,0.0 0017556,-0.00030104,-0.00042624,-0.00029931,-0.00111758,-0.00123897,-0 .00165843,-0.00010502,-0.00014896,0.00007408,0.00033592,-0.00007970,-0 .00024617,0.00085151,0.00027037,-0.00062645,-0.08592544,-0.04954547,0. 08244304,0.08574453,0.00608187,0.00649133,-0.01870444,0.00083919,0.000 25600,-0.00012566,-0.00017186,-0.00014795,0.00021341,0.00022781,-0.000 02346,-0.00010945,-0.00011920,0.00033543,0.00002930,-0.00123937,-0.001 99728,-0.00234136,-0.00023660,0.00025645,-0.00023614,0.00000872,-0.000 18701,-0.00000915,0.00026977,0.00104407,-0.00088625,-0.04948292,-0.120 63790,0.11622793,0.05396499,0.12352016,0.00793480,0.01126764,-0.027148 80,0.00197935,0.00088464,0.00042505,-0.00019182,-0.00002133,-0.0000788 3,-0.00005409,-0.00019678,0.00032466,-0.00084517,-0.00036475,0.0003432 1,-0.00276630,-0.00391973,-0.00252450,-0.00008746,0.00001114,0.0001417 6,0.00003837,-0.00007720,0.00013915,0.00062612,0.00088645,-0.00104121, 0.07523330,0.10605091,-0.22580652,-0.08126761,-0.11446173,0.24892312,- 0.01009353,-0.00053735,-0.00091816,0.00097177,-0.00103674,-0.00179857, 0.00016937,-0.00003070,0.00014442,-0.00028065,0.00000606,0.00001073,0. 00016982,0.00014046,0.00004636,0.00024010,0.00017066,0.00123395,-0.000 13136,0.00000217,-0.00010285,0.00062825,0.00015145,-0.00035592,0.00033 577,0.00000854,-0.00003852,-0.33090554,0.00303255,0.00513653,-0.007187 23,0.00139326,-0.00028615,0.35216452,-0.01899641,-0.00311703,-0.001752 48,-0.00007570,-0.00177466,-0.00265558,-0.00023401,0.00026493,-0.00015 375,-0.00107908,0.00061514,-0.00008006,0.00023628,-0.00000760,-0.00008 157,0.00020240,-0.00000884,0.00092268,0.00028396,-0.00002198,-0.000084 37,0.00015098,0.00048594,0.00008895,-0.00008013,-0.00018648,0.00007711 ,0.00926251,-0.05077948,0.00011038,-0.01568552,0.00070764,-0.00050168, -0.00272643,0.05015004,-0.03259630,-0.00168142,-0.00528120,-0.00012955 ,-0.00265299,-0.00483704,0.00013808,0.00007556,-0.00014282,-0.00186800 ,-0.00008048,0.00052261,-0.00013443,-0.00031049,0.00012896,-0.00196622 ,-0.00043271,0.00172157,0.00004289,0.00011883,-0.00018681,0.00035745,- 0.00008765,-0.00075954,0.00024668,0.00000909,0.00013891,0.01596368,0.0 0000649,-0.05071022,0.02568983,-0.00175981,0.00266877,-0.00474915,0.00 481409,0.05578046,0.00201666,-0.01447129,-0.00132622,0.00120775,-0.001 49403,-0.00013034,-0.00030550,-0.00000665,-0.00056455,-0.00001142,0.00 013151,0.00012510,-0.00009086,-0.00008389,0.00005020,-0.00009857,0.000 08887,0.00049108,0.00044233,0.00000213,0.00020676,-0.00013229,0.000284 74,-0.00004270,-0.00010566,-0.00023645,0.00008750,-0.08577522,0.095941 04,-0.00182596,0.00442090,-0.01162339,-0.00032860,-0.00719545,0.030121 38,-0.00077631,0.08566121,0.00378631,-0.01555204,-0.00154557,0.0013280 1,0.00001575,0.00076751,-0.00067494,0.00048630,-0.00029490,-0.00016093 ,0.00036930,0.00003039,-0.00007298,-0.00018104,-0.00002940,0.00007106, 0.00033651,0.00150627,0.00000162,0.00073647,-0.00038291,0.00000264,-0. 00002234,-0.00011935,-0.00014906,0.00025671,-0.00001098,0.08970084,-0. 29575612,0.00520302,0.00551698,-0.01076517,-0.00038286,-0.00092353,0.0 0312590,0.00091943,-0.09712705,0.31679562,0.00921409,-0.03142759,-0.00 532927,0.00172745,-0.00024944,0.00062236,-0.00049410,0.00013425,0.0001 4462,0.00017095,0.00011757,-0.00006764,-0.00024531,0.00019409,-0.00004 931,0.00020130,-0.00206210,0.00157786,-0.00020799,0.00038387,-0.000535 14,0.00010354,0.00008439,-0.00018683,-0.00007384,0.00023567,0.00014196 ,-0.00545612,0.01540752,-0.05070723,-0.01021385,0.02362577,0.00264203, 0.00110789,-0.00040570,0.00029926,0.00629741,-0.00316244,0.05577689,-0 .09785748,0.01821819,0.00000001,-0.02025641,0.03705038,0.00000040,-0.0 0625215,-0.00047812,-0.00000132,0.00124242,0.00081825,0.00055658,0.001 24336,0.00081897,-0.00055738,0.00577362,-0.00933064,-0.00209247,-0.001 11937,-0.00178172,0.00245694,0.00021825,-0.00178561,0.00079025,-0.0001 3021,0.00019119,-0.00018599,0.00577127,-0.00933350,0.00209393,-0.00013 232,0.00019174,0.00018528,0.00021900,-0.00178589,-0.00079145,-0.001118 24,-0.00178231,-0.00245819,0.61478865,0.01823481,-0.14328406,0.0000043 4,0.01268766,-0.00271779,0.00000008,-0.00240389,0.00086003,-0.00000047 ,-0.00221530,0.00075604,-0.00015285,-0.00221512,0.00075607,0.00015271, 0.00287393,-0.02569742,0.01084608,-0.00081857,0.00032183,0.00100694,0. 00095056,0.00103012,-0.00153511,0.00034463,0.00156720,-0.00219709,0.00 287151,-0.02570510,-0.01084133,0.00034384,0.00156752,0.00219528,0.0009 5162,0.00103049,0.00153504,-0.00081717,0.00032173,-0.00100877,0.068568 74,0.44596819,-0.00000099,0.00000373,-0.09168667,0.00000008,-0.0000009 0,0.00109908,0.00000059,-0.00000027,-0.00024433,-0.00100366,0.00096230 ,-0.00002794,0.00100435,-0.00096143,-0.00002656,-0.00916666,0.03074041 ,-0.00166284,0.00190163,0.00258227,-0.00483881,-0.00075952,-0.00015769 ,0.00062426,-0.00031199,0.00130869,0.00042000,0.00916022,-0.03073873,- 0.00165325,0.00031252,-0.00130739,0.00041872,0.00076046,0.00015623,0.0 0062568,-0.00189854,-0.00258134,-0.00483984,-0.00000321,0.00001524,0.6 3923053,-0.01051888,0.00116172,0.00000024,0.00097013,0.00207476,0.0000 0037,-0.00028210,-0.00001220,-0.00000008,0.00017132,-0.00011161,0.0000 9953,0.00017145,-0.00011158,-0.00009964,0.00022983,-0.00116933,0.00044 838,0.00033745,0.00003184,-0.00002727,0.00068154,0.00026794,-0.0002570 5,-0.00010202,0.00006531,-0.00003680,0.00022904,-0.00116886,-0.0004481 1,-0.00010154,0.00006526,0.00003638,0.00068183,0.00026811,0.00025725,0 .00033755,0.00003195,0.00002724,-0.33072048,-0.00638896,0.00005752,0.3 5225329,0.03793976,-0.00624821,-0.00000621,0.00015531,-0.00636887,-0.0 0000035,0.00215715,0.00047459,0.00000040,-0.00000216,-0.00007403,0.000 27217,-0.00000227,-0.00007403,-0.00027225,0.00159127,0.00147745,-0.001 28548,-0.00017174,0.00009287,-0.00015225,-0.00047715,-0.00034126,0.000 49568,-0.00016557,-0.00014315,0.00019603,0.00159128,0.00147630,0.00128 618,-0.00016536,-0.00014325,-0.00019587,-0.00047662,-0.00034026,-0.000 49648,-0.00017189,0.00009284,0.00015204,-0.01893816,-0.05027303,0.0000 0372,0.00595210,0.05801305,-0.00000490,0.00000153,-0.00222415,-0.00000 018,0.00000157,-0.00024232,-0.00000046,-0.00000002,0.00066086,0.000272 62,0.00004163,0.00019618,-0.00027260,-0.00004198,0.00019593,-0.0011738 7,0.00006166,0.00018521,0.00019363,-0.00008489,-0.00014319,0.00013937, 0.00063574,0.00014987,-0.00021149,-0.00003208,-0.00006750,0.00117493,- 0.00006141,0.00018418,0.00021093,0.00003167,-0.00006719,-0.00013974,-0 .00063608,0.00014877,-0.00019398,0.00008470,-0.00014290,0.00005932,0.0 0000045,-0.05064779,-0.00006161,-0.00000379,0.04749055,0.00206577,0.00 835879,-0.01186059,0.00126617,0.00077421,-0.00124248,-0.00001288,-0.00 017318,0.00004990,-0.00008781,0.00000051,-0.00011001,-0.00035631,0.000 51941,0.00028755,-0.00112109,0.00205436,0.00024621,0.00085246,0.000407 68,-0.00054760,0.00033780,0.00025286,-0.00005374,-0.00010657,0.0000102 7,0.00016731,-0.00011534,-0.00044991,-0.00015282,0.00042712,-0.0001792 6,-0.00003902,-0.00012473,-0.00011471,0.00026169,-0.00010562,0.0000437 6,-0.00024869,-0.08580191,-0.04645052,0.08386197,-0.00716410,-0.014404 56,0.02644155,0.08571130,-0.00989835,-0.02191369,0.02776852,-0.0021798 7,0.00073420,0.00063752,-0.00006439,0.00010443,-0.00026661,0.00024202, -0.00000451,-0.00009375,0.00086772,0.00019351,-0.00029861,0.00302045,- 0.00509762,-0.00212483,-0.00067722,-0.00052064,0.00178839,-0.00003891, 0.00001788,-0.00019543,0.00019384,0.00007057,0.00011842,-0.00025688,0. 00105246,0.00246562,0.00016027,-0.00034675,-0.00105553,-0.00008653,-0. 00016167,-0.00017229,0.00013835,0.00026009,-0.00023047,-0.04028986,-0. 10322208,0.09598863,-0.00047860,0.00118948,-0.00074942,0.04322454,0.11 831838,-0.00137662,-0.00219402,0.00125681,0.00029253,-0.00041769,-0.00 003651,-0.00022294,-0.00018397,0.00019602,0.00006700,0.00013028,-0.000 22491,-0.00030313,0.00010502,0.00046454,-0.00030971,-0.00055488,0.0005 8140,0.00007848,0.00001666,0.00052345,0.00001332,-0.00012619,-0.000068 55,0.00016165,-0.00012777,0.00032618,-0.00006234,-0.00104044,0.0008976 6,0.00014479,-0.00031487,0.00031473,-0.00003830,0.00005525,-0.00004861 ,-0.00009226,0.00001499,0.00012982,0.08032375,0.10620118,-0.24345560,- 0.00133937,-0.00203703,0.00215747,-0.08719387,-0.11154843,0.25448624,0 .00207047,0.00836499,0.01185882,0.00126600,0.00077481,0.00124191,-0.00 001281,-0.00017316,-0.00004951,-0.00035555,0.00051994,-0.00028746,-0.0 0008777,0.00000043,0.00011038,-0.00011699,-0.00045047,0.00015216,-0.00 010518,0.00004391,0.00024879,-0.00012399,-0.00011444,-0.00026118,0.000 42722,-0.00017937,0.00003934,-0.00112185,0.00205604,-0.00024744,-0.000 10597,0.00000999,-0.00016738,0.00033807,0.00025226,0.00005388,0.000852 43,0.00040763,0.00054823,-0.08586799,-0.04651777,-0.08391475,-0.007174 29,-0.01441138,-0.02643352,0.00433574,0.00612344,0.00985700,0.08578246 ,-0.00990721,-0.02191967,-0.02775756,-0.00218023,0.00073536,-0.0006385 2,-0.00006455,0.00010456,0.00026673,0.00086859,0.00019231,0.00029899,0 .00024223,-0.00000452,0.00009364,-0.00025618,0.00105132,-0.00246592,0. 00013842,0.00026012,0.00023069,-0.00008599,-0.00016149,0.00017236,0.00 015877,-0.00034483,0.00105586,0.00301797,-0.00509747,0.00212649,0.0001 9388,0.00007017,-0.00011861,-0.00003888,0.00001791,0.00019580,-0.00067 623,-0.00052052,-0.00178866,-0.04035166,-0.10327974,-0.09601345,-0.000 47785,0.00118950,0.00075072,0.00612575,0.00932596,0.01202192,0.0432931 6,0.11838105,0.00137998,0.00219607,0.00125702,-0.00029252,0.00041835,- 0.00003511,0.00022299,0.00018417,0.00019578,0.00030251,-0.00010534,0.0 0046454,-0.00006692,-0.00013061,-0.00022566,0.00006279,0.00103988,0.00 089788,0.00009210,-0.00001508,0.00012970,0.00003840,-0.00005482,-0.000 04871,-0.00014533,0.00031534,0.00031404,0.00030942,0.00055428,0.000581 97,-0.00016182,0.00012819,0.00032583,-0.00001297,0.00012658,-0.0000687 6,-0.00007859,-0.00001655,0.00052336,-0.08037645,-0.10622173,-0.243334 64,0.00134303,0.00204351,0.00216602,-0.00986736,-0.01203173,-0.0175001 3,0.08725074,0.11156950,0.25435687\\-0.00000192,0.00000461,0.00000033, 0.00010993,0.00000338,0.00000132,-0.00002205,0.00006485,0.00000011,-0. 00002661,-0.00002887,-0.00005389,-0.00002640,-0.00002931,0.00005324,-0 .00003008,-0.00005084,0.00008557,-0.00002224,0.00006227,-0.00000203,0. 00006751,0.00000055,0.00000094,-0.00001932,-0.00003264,-0.00005586,-0. 00002896,-0.00005249,-0.00008581,-0.00002155,-0.00003114,0.00005588,0. 00006761,-0.00000165,0.00000030,-0.00002027,0.00006345,0.00000080,-0.0 0004259,0.00009578,-0.00000136,0.00006620,-0.00000241,-0.00000038,-0.0 0002438,-0.00003273,0.00005479,-0.00002488,-0.00003282,-0.00005394\\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 6 minutes 41.7 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:35:12 2013.