Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63970/Gau-15063.inp -scrdir=/home/scan-user-1/run/63970/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729201.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=-5/1,2,3; 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_freq_HCP ---------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.89364 0.26481 -0.00007 H 3.54169 1.29663 -0.00017 H 3.5409 -0.25096 -0.89342 H 3.54082 -0.25082 0.89332 C 5.90607 0.97604 1.23257 H 5.53676 0.45507 2.11616 H 6.99622 0.97033 1.22364 H 5.53761 2.00207 1.2223 C 5.90616 -1.15901 0.00007 H 5.53749 -1.6638 -0.89315 H 6.99628 -1.1478 0.00014 H 5.53738 -1.66375 0.89327 C 5.90619 0.97595 -1.23258 H 6.99633 0.97052 -1.22338 H 5.53722 0.45474 -2.11616 H 5.53746 2.00189 -1.22256 N 5.40318 0.26432 0. 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 3.893635 0.264812 -0.000071 2 1 0 3.541689 1.296626 -0.000168 3 1 0 3.540903 -0.250963 -0.893415 4 1 0 3.540816 -0.250823 0.893320 5 6 0 5.906071 0.976036 1.232574 6 1 0 5.536763 0.455071 2.116156 7 1 0 6.996218 0.970326 1.223641 8 1 0 5.537606 2.002069 1.222295 9 6 0 5.906161 -1.159012 0.000072 10 1 0 5.537495 -1.663800 -0.893147 11 1 0 6.996280 -1.147800 0.000142 12 1 0 5.537379 -1.663751 0.893271 13 6 0 5.906185 0.975951 -1.232575 14 1 0 6.996331 0.970517 -1.223383 15 1 0 5.537216 0.454744 -2.116155 16 1 0 5.537461 2.001894 -1.222556 17 7 0 5.403178 0.264319 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090186 0.000000 3 H 1.090187 1.786875 0.000000 4 H 1.090187 1.786874 1.786735 0.000000 5 C 2.464782 2.685653 3.408720 2.686021 0.000000 6 H 2.685979 3.027765 3.679600 2.444876 1.090188 7 H 3.408994 3.679395 4.232337 3.679690 1.090199 8 H 2.686053 2.444535 3.679566 3.028352 1.090237 9 C 2.465266 3.408942 2.686507 2.686551 2.465257 10 H 2.686895 3.680323 2.445913 3.028976 3.409292 11 H 3.409088 4.231952 3.679999 3.680023 2.686657 12 H 2.686877 3.680332 3.028883 2.445941 2.686919 13 C 2.464780 2.685610 2.686058 3.408720 2.465149 14 H 3.408993 3.679287 3.679793 4.232338 2.687084 15 H 2.686121 3.027919 2.445073 3.679725 3.409074 16 H 2.685905 2.444328 3.028191 3.679437 2.686247 17 N 1.509543 2.128567 2.128796 2.128799 1.509530 6 7 8 9 10 6 H 0.000000 7 H 1.786639 0.000000 8 H 1.786670 1.786629 0.000000 9 C 2.686918 2.686899 3.409119 0.000000 10 H 3.680424 3.680664 4.232457 1.090214 0.000000 11 H 3.029340 2.446100 3.680090 1.090177 1.786694 12 H 2.446396 3.029145 3.680556 1.090214 1.786418 13 C 3.409074 2.687229 2.686104 2.465256 2.686900 14 H 3.680835 2.447024 3.028749 2.687044 3.029337 15 H 4.232311 3.680863 3.679601 2.686772 2.446217 16 H 3.679628 3.029189 2.444851 3.409118 3.680465 17 N 2.128931 2.129206 2.128814 1.509590 2.129177 11 12 13 14 15 11 H 0.000000 12 H 1.786694 0.000000 13 C 2.686674 3.409291 0.000000 14 H 2.446279 3.680779 1.090198 0.000000 15 H 3.029146 3.680308 1.090187 1.786639 0.000000 16 H 3.680179 4.232455 1.090237 1.786628 1.786671 17 N 2.128862 2.129178 1.509529 2.129206 2.128929 16 17 16 H 0.000000 17 N 2.128812 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): 4.6175858 4.6170543 4.6161237 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0789958035 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272617 A.U. after 12 cycles Convg = 0.2387D-08 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=42965674. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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. 8 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= 2.38D-16 3.16D-09. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 1.27518 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 3.96307 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 0.390125 0.390123 0.390122 -0.045936 -0.002994 2 H 0.390125 0.499947 -0.023020 -0.023020 -0.002993 -0.000390 3 H 0.390123 -0.023020 0.499905 -0.023030 0.003864 0.000011 4 H 0.390122 -0.023020 -0.023030 0.499905 -0.002992 0.003161 5 C -0.045936 -0.002993 0.003864 -0.002992 4.928690 0.390117 6 H -0.002994 -0.000390 0.000011 0.003161 0.390117 0.499912 7 H 0.003861 0.000010 -0.000192 0.000010 0.390110 -0.023034 8 H -0.002998 0.003163 0.000011 -0.000389 0.390110 -0.023034 9 C -0.045865 0.003862 -0.002986 -0.002985 -0.045875 -0.002984 10 H -0.002988 0.000010 0.003155 -0.000389 0.003858 0.000010 11 H 0.003860 -0.000193 0.000010 0.000010 -0.002986 -0.000389 12 H -0.002988 0.000010 -0.000389 0.003154 -0.002986 0.003152 13 C -0.045936 -0.002995 -0.002990 0.003864 -0.045906 0.003861 14 H 0.003861 0.000011 0.000010 -0.000192 -0.002980 0.000010 15 H -0.002993 -0.000390 0.003159 0.000011 0.003861 -0.000192 16 H -0.002998 0.003164 -0.000390 0.000011 -0.002994 0.000011 17 N 0.240595 -0.028877 -0.028862 -0.028861 0.240665 -0.028846 7 8 9 10 11 12 1 C 0.003861 -0.002998 -0.045865 -0.002988 0.003860 -0.002988 2 H 0.000010 0.003163 0.003862 0.000010 -0.000193 0.000010 3 H -0.000192 0.000011 -0.002986 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002985 -0.000389 0.000010 0.003154 5 C 0.390110 0.390110 -0.045875 0.003858 -0.002986 -0.002986 6 H -0.023034 -0.023034 -0.002984 0.000010 -0.000389 0.003152 7 H 0.499860 -0.023034 -0.002986 0.000011 0.003155 -0.000389 8 H -0.023034 0.499964 0.003861 -0.000192 0.000010 0.000011 9 C -0.002986 0.003861 4.928722 0.390106 0.390117 0.390106 10 H 0.000011 -0.000192 0.390106 0.499868 -0.023024 -0.023052 11 H 0.003155 0.000010 0.390117 -0.023024 0.499873 -0.023024 12 H -0.000389 0.000011 0.390106 -0.023052 -0.023024 0.499868 13 C -0.002981 -0.002993 -0.045875 -0.002988 -0.002984 0.003858 14 H 0.003148 -0.000389 -0.002985 -0.000388 0.003154 0.000010 15 H 0.000010 0.000011 -0.002984 0.003153 -0.000389 0.000010 16 H -0.000388 0.003162 0.003861 0.000011 0.000010 -0.000192 17 N -0.028827 -0.028853 0.240665 -0.028829 -0.028854 -0.028829 13 14 15 16 17 1 C -0.045936 0.003861 -0.002993 -0.002998 0.240595 2 H -0.002995 0.000011 -0.000390 0.003164 -0.028877 3 H -0.002990 0.000010 0.003159 -0.000390 -0.028862 4 H 0.003864 -0.000192 0.000011 0.000011 -0.028861 5 C -0.045906 -0.002980 0.003861 -0.002994 0.240665 6 H 0.003861 0.000010 -0.000192 0.000011 -0.028846 7 H -0.002981 0.003148 0.000010 -0.000388 -0.028827 8 H -0.002993 -0.000389 0.000011 0.003162 -0.028853 9 C -0.045875 -0.002985 -0.002984 0.003861 0.240665 10 H -0.002988 -0.000388 0.003153 0.000011 -0.028829 11 H -0.002984 0.003154 -0.000389 0.000010 -0.028854 12 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 13 C 4.928690 0.390110 0.390118 0.390110 0.240665 14 H 0.390110 0.499860 -0.023034 -0.023034 -0.028828 15 H 0.390118 -0.023034 0.499912 -0.023034 -0.028846 16 H 0.390110 -0.023034 -0.023034 0.499965 -0.028853 17 N 0.240665 -0.028828 -0.028846 -0.028853 6.780518 Mulliken atomic charges: 1 1 C -0.195517 2 H 0.181574 3 H 0.181611 4 H 0.181611 5 C -0.195626 6 H 0.181619 7 H 0.181655 8 H 0.181580 9 C -0.195773 10 H 0.181670 11 H 0.181642 12 H 0.181670 13 C -0.195626 14 H 0.181656 15 H 0.181619 16 H 0.181579 17 N -0.396944 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349279 5 C 0.349228 9 C 0.349209 13 C 0.349228 17 N -0.396944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190932 2 H 0.049964 3 H 0.049940 4 H 0.049939 5 C 0.190867 6 H 0.049951 7 H 0.049973 8 H 0.049894 9 C 0.190806 10 H 0.049991 11 H 0.049954 12 H 0.049993 13 C 0.190867 14 H 0.049974 15 H 0.049952 16 H 0.049893 17 N -0.362891 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340775 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340686 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340744 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.340685 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.362891 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 4836.1220 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.9522 Y= 1.2698 Z= 0.0000 Tot= 25.9833 Quadrupole moment (field-independent basis, Debye-Ang): XX= 114.3813 YY= -25.4996 ZZ= -25.8381 XY= 6.8612 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 93.3668 YY= -46.5141 ZZ= -46.8526 XY= 6.8612 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 337.6499 YYY= -21.2191 ZZZ= 0.0001 XYY= -137.2076 XXY= 30.2391 XXZ= 0.0004 XZZ= -139.0365 YZZ= -6.0296 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -625.2981 YYYY= -183.2303 ZZZZ= -171.5519 XXXY= 89.2683 XXXZ= 0.0061 YYYX= -118.6922 YYYZ= -0.0007 ZZZX= -0.0018 ZZZY= 0.0014 XXYY= -800.4487 XXZZ= -808.5091 YYZZ= -58.5756 XXYZ= 0.0003 YYXZ= -0.0008 ZZXY= -27.9073 N-N= 2.130789958035D+02 E-N=-9.116183702981D+02 KE= 2.120109134833D+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 --- -13.0246 0.0006 0.0007 0.0008 6.1520 11.9059 Low frequencies --- 179.8775 278.8635 285.6949 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 -- 179.8530 278.8551 285.6902 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 0.00 -0.27 0.02 0.04 0.00 0.00 0.00 -0.18 3 1 0.00 -0.23 0.13 -0.01 0.04 0.00 -0.02 -0.19 0.14 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 0.01 -0.01 0.00 0.02 -0.01 0.00 6 1 0.25 -0.17 0.00 0.35 -0.25 0.00 -0.19 0.14 0.00 7 1 0.00 0.27 -0.15 0.01 0.33 -0.21 0.02 -0.25 0.11 8 1 -0.25 -0.09 0.15 -0.31 -0.12 0.21 0.25 0.07 -0.13 9 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02 10 1 0.23 0.08 -0.14 -0.04 0.00 0.00 0.30 0.12 -0.21 11 1 0.00 0.00 0.28 -0.03 -0.04 0.00 0.00 0.00 0.35 12 1 -0.23 -0.08 -0.14 -0.04 0.00 0.00 -0.30 -0.12 -0.21 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 14 1 0.00 -0.27 -0.15 0.01 0.33 0.21 -0.02 0.25 0.11 15 1 -0.25 0.17 0.00 0.35 -0.25 0.00 0.19 -0.14 0.00 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 -- 293.0862 358.2034 359.6781 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 0.00 0.48 0.17 0.23 0.00 0.00 0.00 0.24 3 1 0.00 0.40 -0.22 -0.09 0.24 0.00 -0.15 0.00 0.23 4 1 0.00 -0.40 -0.22 -0.09 0.24 0.00 0.15 0.00 0.23 5 6 0.01 0.02 -0.02 -0.08 -0.12 0.10 -0.14 0.10 0.00 6 1 0.06 0.01 0.00 -0.17 -0.25 -0.01 -0.20 0.14 0.00 7 1 0.01 0.07 -0.05 -0.08 -0.12 0.21 -0.14 0.21 0.13 8 1 -0.03 0.01 -0.01 -0.08 -0.12 0.22 -0.25 0.06 -0.13 9 6 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 -0.17 10 1 0.27 0.08 -0.14 0.26 0.00 0.00 -0.05 0.15 -0.24 11 1 0.00 0.00 0.36 0.16 0.25 0.00 0.00 0.00 -0.25 12 1 -0.27 -0.08 -0.14 0.26 0.00 0.00 0.05 -0.15 -0.24 13 6 -0.01 -0.02 -0.02 -0.08 -0.12 -0.10 0.14 -0.10 0.00 14 1 -0.01 -0.07 -0.05 -0.08 -0.12 -0.21 0.14 -0.21 0.13 15 1 -0.06 -0.01 0.00 -0.17 -0.25 0.01 0.20 -0.14 0.00 16 1 0.03 -0.01 -0.01 -0.08 -0.12 -0.22 0.25 -0.06 -0.13 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 -- 452.6557 454.0247 454.8038 Red. masses -- 2.3567 2.3601 2.3625 Frc consts -- 0.2845 0.2866 0.2879 IR Inten -- 0.2489 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 0.33 0.21 0.00 0.06 -0.10 0.00 0.00 0.00 0.25 3 1 -0.05 0.22 0.00 0.23 -0.09 0.01 -0.24 0.00 0.23 4 1 -0.05 0.22 0.00 0.22 -0.09 -0.01 0.24 0.00 0.23 5 6 -0.09 0.07 -0.08 -0.06 0.02 0.13 -0.09 -0.13 -0.09 6 1 -0.10 0.21 -0.01 -0.21 -0.08 0.01 -0.16 -0.23 -0.18 7 1 -0.09 0.23 0.02 -0.06 0.10 0.35 -0.09 -0.12 0.02 8 1 -0.22 0.02 -0.31 -0.15 -0.01 0.15 -0.09 -0.13 0.02 9 6 0.06 -0.19 0.00 -0.13 -0.03 0.00 0.00 0.00 0.13 10 1 0.04 -0.17 0.00 -0.27 0.07 0.01 0.08 -0.23 0.23 11 1 0.06 -0.20 0.00 -0.12 -0.33 0.00 0.00 0.00 0.24 12 1 0.04 -0.17 0.00 -0.27 0.07 -0.01 -0.08 0.23 0.23 13 6 -0.09 0.07 0.08 -0.06 0.02 -0.13 0.09 0.13 -0.09 14 1 -0.08 0.23 -0.02 -0.06 0.10 -0.35 0.09 0.12 0.02 15 1 -0.10 0.21 0.00 -0.22 -0.08 -0.01 0.16 0.23 -0.18 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 -- 735.5076 938.6691 938.9892 Red. masses -- 3.9966 2.6869 2.6777 Frc consts -- 1.2738 1.3948 1.3910 IR Inten -- 0.0000 21.6860 21.7736 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 -0.01 0.00 -0.08 -0.06 0.00 -0.43 -0.05 0.00 3 1 0.25 0.00 0.01 0.24 -0.05 0.03 0.09 -0.10 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 -0.12 -0.21 -0.05 0.04 0.01 -0.03 -0.03 -0.14 6 1 -0.08 -0.11 -0.21 0.11 -0.05 0.02 -0.16 -0.24 -0.32 7 1 -0.09 -0.11 -0.20 -0.06 -0.23 -0.28 -0.02 -0.05 0.09 8 1 -0.08 -0.12 -0.20 0.20 0.13 0.27 -0.01 -0.02 0.14 9 6 -0.09 0.25 0.00 0.02 -0.19 0.00 0.10 -0.13 0.00 10 1 -0.08 0.23 0.01 0.14 -0.22 -0.03 -0.11 0.02 0.00 11 1 -0.09 0.23 0.00 0.02 0.16 0.00 0.10 -0.41 0.00 12 1 -0.08 0.23 -0.01 0.14 -0.22 0.03 -0.11 0.02 0.00 13 6 -0.09 -0.12 0.21 -0.05 0.04 -0.01 -0.03 -0.03 0.14 14 1 -0.09 -0.11 0.20 -0.06 -0.23 0.28 -0.02 -0.05 -0.09 15 1 -0.08 -0.11 0.21 0.11 -0.05 -0.02 -0.16 -0.24 0.32 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 -- 939.5830 1074.9143 1075.3922 Red. masses -- 2.6864 1.1934 1.1938 Frc consts -- 1.3973 0.8124 0.8135 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 0.00 0.00 -0.12 0.45 0.07 0.00 0.00 0.00 0.03 3 1 0.35 0.02 -0.09 -0.22 0.16 -0.05 -0.05 0.00 0.01 4 1 -0.35 -0.02 -0.08 -0.22 0.16 0.05 0.05 0.00 0.01 5 6 -0.08 -0.12 -0.14 -0.04 0.03 0.00 -0.01 0.06 -0.03 6 1 0.07 0.09 0.05 0.09 -0.06 0.01 -0.05 -0.25 -0.24 7 1 -0.08 -0.07 -0.23 -0.04 -0.16 -0.17 -0.01 -0.17 0.04 8 1 -0.03 -0.10 -0.23 0.14 0.09 0.17 0.10 0.11 0.36 9 6 0.00 0.00 0.06 0.08 0.03 0.00 0.00 0.00 0.08 10 1 -0.10 0.35 -0.09 -0.22 0.16 0.05 -0.08 0.38 -0.10 11 1 0.00 0.00 -0.12 0.08 -0.46 0.00 0.00 0.00 -0.18 12 1 0.10 -0.35 -0.09 -0.22 0.16 -0.05 0.08 -0.38 -0.10 13 6 0.08 0.12 -0.14 -0.04 0.03 0.00 0.01 -0.06 -0.03 14 1 0.08 0.07 -0.23 -0.04 -0.16 0.17 0.01 0.17 0.04 15 1 -0.07 -0.09 0.05 0.09 -0.06 -0.01 0.05 0.25 -0.24 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 -- 1075.8612 1181.9644 1182.6806 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 0.00 0.00 -0.19 -0.38 -0.04 0.00 0.00 0.00 -0.16 3 1 0.39 0.05 -0.10 0.19 -0.13 0.05 0.32 0.05 -0.07 4 1 -0.39 -0.05 -0.10 0.19 -0.13 -0.05 -0.32 -0.05 -0.07 5 6 0.06 0.01 -0.03 -0.04 -0.06 0.05 -0.07 0.05 0.00 6 1 -0.22 -0.11 -0.22 0.14 0.20 0.28 0.13 -0.09 0.00 7 1 0.07 0.15 0.36 -0.04 0.03 -0.22 -0.07 -0.23 -0.23 8 1 -0.17 -0.07 0.01 0.04 -0.03 -0.23 0.19 0.14 0.23 9 6 0.00 0.00 -0.02 0.08 0.03 0.00 0.00 0.00 -0.08 10 1 0.02 -0.08 0.02 -0.18 0.13 0.05 0.06 -0.31 0.07 11 1 0.00 0.00 0.04 0.08 -0.36 0.00 0.00 0.00 0.15 12 1 -0.02 0.08 0.02 -0.18 0.13 -0.05 -0.06 0.31 0.07 13 6 -0.06 -0.01 -0.03 -0.04 -0.06 -0.05 0.07 -0.05 0.00 14 1 -0.07 -0.15 0.36 -0.04 0.03 0.22 0.07 0.23 -0.23 15 1 0.22 0.11 -0.22 0.14 0.20 -0.28 -0.13 0.09 0.00 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 -- 1305.5303 1305.9414 1306.8254 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 -0.26 -0.04 0.00 0.00 0.00 -0.29 -0.29 0.00 0.00 3 1 0.08 -0.12 0.09 0.32 0.12 -0.09 0.17 -0.19 0.08 4 1 0.08 -0.12 -0.09 -0.32 -0.12 -0.09 0.17 -0.19 -0.08 5 6 0.08 0.05 -0.02 -0.01 -0.02 0.08 -0.07 0.08 -0.01 6 1 -0.20 -0.12 -0.23 0.05 0.08 0.16 0.18 -0.22 -0.08 7 1 0.08 -0.02 0.26 -0.01 0.05 -0.20 -0.07 -0.31 -0.12 8 1 -0.20 -0.05 0.13 0.06 0.01 -0.19 0.18 0.17 0.25 9 6 0.09 0.05 0.00 0.00 0.00 0.11 -0.05 0.05 0.00 10 1 -0.25 0.09 0.12 0.00 0.34 -0.09 0.11 -0.06 0.00 11 1 0.09 -0.36 0.00 0.00 0.00 -0.29 -0.05 0.06 0.00 12 1 -0.25 0.09 -0.12 0.00 -0.34 -0.09 0.11 -0.06 0.01 13 6 0.08 0.05 0.02 0.01 0.02 0.08 -0.07 0.08 0.01 14 1 0.08 -0.02 -0.26 0.01 -0.05 -0.20 -0.07 -0.31 0.12 15 1 -0.20 -0.12 0.23 -0.05 -0.08 0.16 0.18 -0.22 0.08 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 -- 1451.5546 1454.0187 1454.3367 Red. masses -- 1.1457 1.1450 1.1450 Frc consts -- 1.4222 1.4263 1.4268 IR Inten -- 5.2604 5.1928 5.3445 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 2 1 -0.19 -0.07 0.00 0.41 0.16 0.00 0.00 0.00 0.03 3 1 -0.18 0.01 0.07 0.43 -0.09 -0.14 -0.01 -0.01 0.01 4 1 -0.18 0.01 -0.07 0.43 -0.09 0.14 0.01 0.01 0.01 5 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 0.03 0.04 0.06 6 1 0.09 0.08 0.08 0.10 0.17 0.13 -0.20 -0.28 -0.23 7 1 -0.01 0.05 0.13 0.00 0.12 0.23 0.01 -0.21 -0.34 8 1 0.07 0.03 0.14 0.09 0.03 0.23 -0.21 -0.06 -0.34 9 6 0.03 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 10 1 -0.24 0.41 -0.15 -0.04 0.03 0.00 -0.01 -0.02 0.01 11 1 0.01 0.50 0.00 0.01 0.02 0.00 0.00 0.00 0.03 12 1 -0.24 0.41 0.15 -0.04 0.03 0.00 0.01 0.02 0.01 13 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.03 -0.04 0.06 14 1 -0.01 0.05 -0.13 0.00 0.12 -0.23 -0.01 0.21 -0.34 15 1 0.09 0.08 -0.08 0.10 0.17 -0.13 0.20 0.28 -0.23 16 1 0.07 0.03 -0.14 0.09 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 -- 1485.6845 1486.2091 1486.7887 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3578 1.3594 1.3594 IR Inten -- 0.0044 0.0306 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 -0.01 -0.19 -0.09 0.00 0.00 0.00 0.42 3 1 0.00 0.00 0.00 0.11 0.29 -0.22 0.18 -0.22 0.04 4 1 0.00 0.00 0.00 0.11 0.29 0.22 -0.18 0.22 0.04 5 6 0.00 0.03 -0.02 -0.02 0.01 0.00 -0.03 0.00 0.01 6 1 0.27 0.01 0.10 0.21 -0.16 -0.01 0.18 -0.27 -0.07 7 1 0.00 -0.36 0.21 -0.01 -0.05 0.16 -0.02 0.16 0.15 8 1 -0.27 -0.08 -0.06 0.04 0.03 -0.18 0.27 0.10 -0.25 9 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 0.01 10 1 0.26 -0.09 -0.04 -0.27 -0.20 0.24 0.09 -0.03 -0.01 11 1 0.00 0.00 -0.40 0.02 0.25 0.00 0.00 0.00 -0.14 12 1 -0.26 0.09 -0.03 -0.27 -0.20 -0.24 -0.09 0.03 -0.01 13 6 0.00 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.00 0.01 14 1 0.00 0.36 0.21 -0.01 -0.05 -0.16 0.02 -0.16 0.15 15 1 -0.27 -0.01 0.10 0.20 -0.16 0.01 -0.18 0.27 -0.07 16 1 0.27 0.08 -0.06 0.04 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 -- 1501.2716 1501.8202 1511.1618 Red. masses -- 1.0344 1.0348 1.1775 Frc consts -- 1.3736 1.3751 1.5842 IR Inten -- 0.0149 0.0300 0.0132 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 0.00 0.00 0.36 0.19 0.08 0.00 0.28 0.12 0.00 3 1 0.17 -0.19 0.03 -0.09 -0.25 0.19 0.26 -0.08 -0.08 4 1 -0.16 0.19 0.03 -0.09 -0.25 -0.19 0.26 -0.08 0.08 5 6 0.02 -0.01 0.00 -0.01 -0.02 0.01 0.02 0.03 0.05 6 1 -0.28 0.19 0.00 -0.11 -0.13 -0.11 -0.15 -0.19 -0.15 7 1 0.01 0.07 -0.23 0.00 0.33 -0.07 0.02 -0.14 -0.25 8 1 -0.05 -0.03 0.23 0.31 0.10 -0.05 -0.14 -0.04 -0.24 9 6 0.00 0.00 0.03 0.02 0.01 0.00 0.02 -0.06 0.00 10 1 0.24 -0.10 -0.03 -0.19 -0.16 0.18 -0.13 0.23 -0.10 11 1 0.00 0.00 -0.37 0.01 0.19 0.00 0.01 0.27 0.00 12 1 -0.24 0.10 -0.03 -0.19 -0.16 -0.18 -0.13 0.23 0.10 13 6 -0.02 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.03 -0.05 14 1 -0.01 -0.07 -0.23 0.00 0.33 0.07 0.02 -0.14 0.25 15 1 0.28 -0.19 0.00 -0.11 -0.13 0.11 -0.15 -0.19 0.15 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 -- 1530.2233 1531.2988 1532.5661 Red. masses -- 1.0587 1.0584 1.0583 Frc consts -- 1.4606 1.4623 1.4645 IR Inten -- 53.5918 53.6750 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 -0.10 -0.04 0.00 -0.25 -0.10 0.00 0.00 0.00 0.42 3 1 0.03 0.10 -0.08 0.13 0.28 -0.22 0.23 -0.23 0.03 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 0.00 -0.01 0.01 0.01 0.01 0.00 6 1 -0.30 0.27 0.03 -0.19 -0.08 -0.11 0.08 0.11 0.09 7 1 0.01 -0.03 -0.29 0.00 0.31 -0.12 0.01 -0.21 0.04 8 1 -0.13 -0.05 0.30 0.26 0.09 0.04 -0.20 -0.07 0.04 9 6 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 10 1 -0.18 -0.16 0.18 0.14 0.15 -0.14 -0.28 0.14 0.03 11 1 0.00 0.22 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 12 1 -0.18 -0.16 -0.18 0.14 0.15 0.14 0.28 -0.14 0.03 13 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 14 1 0.01 -0.03 0.29 0.00 0.31 0.12 -0.01 0.21 0.04 15 1 -0.30 0.27 -0.03 -0.19 -0.08 0.11 -0.08 -0.11 0.09 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 -- 3086.7725 3087.1344 3087.6364 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7841 5.7853 5.7868 IR Inten -- 1.0635 1.0588 1.0734 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 0.00 -0.06 0.19 0.00 -0.14 0.44 0.00 3 1 0.00 0.00 0.01 -0.06 -0.09 -0.16 -0.14 -0.22 -0.38 4 1 0.00 0.00 0.01 -0.06 -0.09 0.16 -0.14 -0.22 0.38 5 6 0.01 0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.00 6 1 0.14 0.20 -0.32 0.10 0.15 -0.24 0.02 0.03 -0.04 7 1 -0.41 0.01 0.01 -0.29 0.00 0.01 -0.05 0.00 0.00 8 1 0.14 -0.39 0.01 0.10 -0.27 0.01 0.02 -0.06 0.00 9 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 10 1 0.00 0.00 0.01 -0.12 -0.16 -0.29 0.12 0.15 0.28 11 1 0.00 0.00 0.00 0.36 0.01 0.00 -0.34 -0.01 0.00 12 1 0.00 0.00 0.01 -0.12 -0.16 0.29 0.12 0.15 -0.28 13 6 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 14 1 0.41 -0.01 0.01 -0.29 0.00 -0.01 -0.05 0.00 0.00 15 1 -0.14 -0.20 -0.32 0.10 0.15 0.24 0.02 0.03 0.04 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 -- 3096.0074 3188.1340 3188.4335 Red. masses -- 1.0325 1.1090 1.1089 Frc consts -- 5.8311 6.6414 6.6420 IR Inten -- 0.0010 0.0003 0.0025 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 0.28 0.00 0.00 0.00 0.00 0.12 -0.38 0.00 3 1 -0.09 -0.14 -0.24 -0.02 -0.03 -0.04 -0.07 -0.10 -0.19 4 1 -0.09 -0.14 0.24 0.02 0.03 -0.04 -0.05 -0.08 0.15 5 6 -0.01 -0.01 -0.02 0.03 -0.05 0.02 0.04 -0.01 -0.01 6 1 -0.10 -0.14 0.22 0.08 0.10 -0.18 -0.04 -0.07 0.11 7 1 0.28 0.00 0.00 -0.31 0.00 0.01 -0.35 0.00 0.01 8 1 -0.10 0.26 0.00 -0.18 0.50 -0.01 -0.07 0.21 -0.01 9 6 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.00 10 1 -0.10 -0.14 -0.25 0.09 0.12 0.21 0.08 0.11 0.22 11 1 0.30 0.01 0.00 0.00 0.00 0.00 0.54 0.01 0.00 12 1 -0.10 -0.14 0.25 -0.09 -0.12 0.21 0.09 0.13 -0.24 13 6 -0.01 -0.01 0.02 -0.03 0.05 0.02 0.03 -0.02 0.00 14 1 0.28 0.00 0.00 0.31 0.00 0.01 -0.26 0.00 -0.01 15 1 -0.10 -0.14 -0.22 -0.09 -0.10 -0.18 -0.01 -0.02 -0.03 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 -- 3188.4392 3189.3084 3189.7620 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 -0.01 0.03 0.00 -0.06 0.00 0.00 0.00 -0.07 2 1 -0.01 0.04 0.00 -0.15 0.47 0.00 0.00 0.00 -0.01 3 1 -0.07 -0.11 -0.19 0.08 0.11 0.21 0.15 0.23 0.40 4 1 0.09 0.13 -0.22 0.08 0.11 -0.21 -0.15 -0.23 0.39 5 6 0.05 0.02 -0.03 0.02 0.04 -0.03 0.02 -0.01 0.00 6 1 -0.15 -0.22 0.36 -0.14 -0.20 0.32 0.01 0.01 -0.03 7 1 -0.41 0.01 0.01 -0.15 0.01 0.00 -0.14 0.00 0.01 8 1 0.02 -0.03 0.00 0.09 -0.24 0.00 -0.06 0.16 -0.01 9 6 0.01 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.06 10 1 -0.07 -0.09 -0.16 0.05 0.06 0.12 -0.16 -0.21 -0.38 11 1 -0.06 0.00 0.00 0.29 0.01 0.00 0.00 0.00 0.01 12 1 0.05 0.06 -0.11 0.05 0.06 -0.12 0.16 0.21 -0.38 13 6 -0.05 -0.02 -0.03 0.02 0.04 0.03 -0.02 0.02 0.00 14 1 0.47 -0.01 0.01 -0.15 0.01 0.00 0.14 0.00 0.01 15 1 0.15 0.23 0.37 -0.14 -0.20 -0.33 -0.02 -0.01 -0.03 16 1 0.00 -0.01 -0.01 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 -- 3194.2605 3194.6330 3194.8503 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6658 6.6673 6.6681 IR Inten -- 0.7997 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 -0.04 0.00 0.00 0.00 -0.06 2 1 -0.13 0.40 0.00 -0.09 0.28 0.00 0.00 0.00 -0.01 3 1 0.06 0.09 0.17 0.05 0.07 0.13 0.14 0.21 0.36 4 1 0.06 0.09 -0.17 0.05 0.07 -0.13 -0.14 -0.21 0.36 5 6 0.04 -0.04 0.01 -0.03 -0.02 0.03 0.02 0.02 -0.02 6 1 0.05 0.05 -0.10 0.13 0.18 -0.30 -0.09 -0.13 0.22 7 1 -0.34 0.00 0.01 0.32 -0.01 0.00 -0.13 0.01 0.00 8 1 -0.16 0.44 -0.01 -0.03 0.07 0.00 0.05 -0.11 0.00 9 6 0.02 0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.06 10 1 -0.03 -0.03 -0.07 0.08 0.11 0.21 0.15 0.20 0.36 11 1 -0.18 0.00 0.00 0.49 0.01 0.00 0.00 0.00 -0.01 12 1 -0.03 -0.03 0.07 0.08 0.11 -0.21 -0.15 -0.20 0.36 13 6 0.04 -0.04 -0.01 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 14 1 -0.34 0.00 -0.01 0.32 -0.01 0.00 0.13 -0.01 0.00 15 1 0.05 0.05 0.10 0.13 0.18 0.30 0.09 0.13 0.22 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 -- 390.84086 390.88586 390.96465 X -0.36270 0.00207 0.93190 Y 0.93190 -0.00001 0.36270 Z 0.00076 1.00000 -0.00193 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22158 0.22154 Rotational constants (GHZ): 4.61759 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: 258.77 401.21 411.04 421.69 515.37 (Kelvin) 517.50 651.27 653.24 654.36 1058.23 1350.53 1350.99 1351.85 1546.56 1547.25 1547.92 1700.58 1701.61 1878.36 1878.96 1880.23 2088.46 2092.01 2092.46 2137.57 2138.32 2139.15 2159.99 2160.78 2174.22 2201.65 2203.19 2205.02 4441.17 4441.69 4442.41 4454.46 4587.01 4587.44 4587.45 4588.70 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 0.766295D-62 -62.115604 -143.026464 Total V=0 0.210133D+14 13.322493 30.676175 Vib (Bot) 0.349381D-74 -74.456700 -171.442888 Vib (Bot) 1 0.111681D+01 0.047978 0.110473 Vib (Bot) 2 0.689884D+00 -0.161224 -0.371231 Vib (Bot) 3 0.670937D+00 -0.173318 -0.399080 Vib (Bot) 4 0.651379D+00 -0.186166 -0.428664 Vib (Bot) 5 0.512305D+00 -0.290471 -0.668834 Vib (Bot) 6 0.509706D+00 -0.292681 -0.673922 Vib (Bot) 7 0.378029D+00 -0.422474 -0.972783 Vib (Bot) 8 0.376468D+00 -0.424271 -0.976921 Vib (Bot) 9 0.375584D+00 -0.425293 -0.979273 Vib (V=0) 0.958070D+01 0.981397 2.259751 Vib (V=0) 1 0.172362D+01 0.236443 0.544429 Vib (V=0) 2 0.135202D+01 0.130984 0.301601 Vib (V=0) 3 0.133675D+01 0.126051 0.290244 Vib (V=0) 4 0.132115D+01 0.120954 0.278506 Vib (V=0) 5 0.121586D+01 0.084884 0.195452 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 0.112588D+01 0.051493 0.118567 Vib (V=0) 9 0.112535D+01 0.051288 0.118095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874863D+05 4.941940 11.379238 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054578 -0.000003197 -0.000000160 2 1 -0.000001001 -0.000024598 0.000000314 3 1 -0.000000300 0.000006704 0.000017846 4 1 0.000000148 0.000005928 -0.000018753 5 6 -0.000021406 -0.000031089 -0.000054825 6 1 0.000009189 0.000013021 -0.000012408 7 1 -0.000019545 0.000006353 0.000005605 8 1 0.000006401 -0.000016913 0.000004638 9 6 -0.000021438 0.000072216 0.000000522 10 1 0.000011347 0.000003300 0.000016391 11 1 -0.000014875 -0.000005204 -0.000000265 12 1 0.000011887 0.000003502 -0.000015869 13 6 -0.000020619 -0.000030615 0.000054962 14 1 -0.000019184 0.000004975 -0.000006229 15 1 0.000008091 0.000013548 0.000011816 16 1 0.000007647 -0.000017052 -0.000004217 17 7 0.000009079 -0.000000878 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072216 RMS 0.000020947 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 0.67090 0.77917 0.77927 0.77929 Eigenvalues --- 0.90631 0.90644 0.90667 0.94111 0.94119 Angle between quadratic step and forces= 54.42 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 -0.000022 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 7.35790 0.00005 0.00000 0.00021 0.00021 7.35811 Y1 0.50042 0.00000 0.00000 -0.00003 -0.00003 0.50039 Z1 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00017 X2 6.69282 0.00000 0.00000 0.00004 0.00004 6.69286 Y2 2.45027 -0.00002 0.00000 -0.00015 -0.00015 2.45012 Z2 -0.00032 0.00000 0.00000 0.00004 0.00003 -0.00029 X3 6.69134 0.00000 0.00000 0.00012 0.00012 6.69146 Y3 -0.47425 0.00001 0.00000 0.00005 0.00005 -0.47420 Z3 -1.68831 0.00002 0.00000 0.00002 0.00001 -1.68830 X4 6.69117 0.00000 0.00000 0.00009 0.00009 6.69126 Y4 -0.47399 0.00001 0.00000 -0.00008 -0.00008 -0.47407 Z4 1.68813 -0.00002 0.00000 -0.00016 -0.00017 1.68796 X5 11.16086 -0.00002 0.00000 -0.00008 -0.00009 11.16077 Y5 1.84444 -0.00003 0.00000 -0.00009 -0.00009 1.84435 Z5 2.32923 -0.00005 0.00000 -0.00022 -0.00022 2.32901 X6 10.46297 0.00001 0.00000 0.00018 0.00017 10.46314 Y6 0.85996 0.00001 0.00000 -0.00008 -0.00007 0.85989 Z6 3.99896 -0.00001 0.00000 -0.00016 -0.00016 3.99879 X7 13.22094 -0.00002 0.00000 -0.00013 -0.00013 13.22080 Y7 1.83365 0.00001 0.00000 0.00019 0.00020 1.83385 Z7 2.31235 0.00001 0.00000 -0.00019 -0.00018 2.31216 X8 10.46456 0.00001 0.00000 -0.00019 -0.00019 10.46437 Y8 3.78336 -0.00002 0.00000 -0.00018 -0.00018 3.78319 Z8 2.30980 0.00000 0.00000 -0.00001 -0.00001 2.30979 X9 11.16103 -0.00002 0.00000 -0.00010 -0.00010 11.16093 Y9 -2.19022 0.00007 0.00000 0.00027 0.00027 -2.18994 Z9 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 X10 10.46435 0.00001 0.00000 -0.00003 -0.00003 10.46432 Y10 -3.14413 0.00000 0.00000 0.00013 0.00013 -3.14400 Z10 -1.68780 0.00002 0.00000 0.00014 0.00014 -1.68766 X11 13.22105 -0.00001 0.00000 -0.00014 -0.00014 13.22092 Y11 -2.16903 -0.00001 0.00000 0.00008 0.00008 -2.16895 Z11 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 X12 10.46413 0.00001 0.00000 0.00001 0.00001 10.46414 Y12 -3.14403 0.00000 0.00000 0.00019 0.00019 -3.14385 Z12 1.68804 -0.00002 0.00000 -0.00002 -0.00002 1.68802 X13 11.16107 -0.00002 0.00000 -0.00003 -0.00003 11.16104 Y13 1.84428 -0.00003 0.00000 -0.00013 -0.00013 1.84415 Z13 -2.32923 0.00005 0.00000 0.00022 0.00022 -2.32901 X14 13.22115 -0.00002 0.00000 -0.00008 -0.00007 13.22107 Y14 1.83401 0.00000 0.00000 -0.00035 -0.00035 1.83366 Z14 -2.31186 -0.00001 0.00000 -0.00006 -0.00005 -2.31191 X15 10.46382 0.00001 0.00000 -0.00021 -0.00020 10.46362 Y15 0.85934 0.00001 0.00000 0.00019 0.00019 0.85954 Z15 -3.99895 0.00001 0.00000 0.00016 0.00016 -3.99879 X16 10.46428 0.00001 0.00000 0.00034 0.00034 10.46463 Y16 3.78303 -0.00002 0.00000 -0.00005 -0.00005 3.78298 Z16 -2.31030 0.00000 0.00000 0.00025 0.00025 -2.31005 X17 10.21053 0.00001 0.00000 0.00001 0.00001 10.21053 Y17 0.49949 0.00000 0.00000 0.00001 0.00001 0.49950 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.518161D-08 Optimization completed. -- Stationary point found. 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 10 minutes 59.1 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 03:17:23 2012.