Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73310/Gau-28394.inp -scrdir=/home/scan-user-1/run/73310/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28395. 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 26-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3921569.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; ------------------ Ammonium Frequency ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.15057 1.33248 1.23258 H 0.93958 1.32715 1.22344 H -0.51939 2.35839 1.2225 H -0.51953 0.81127 2.11616 C -0.15032 -0.80253 0.00001 H -0.519 -1.30733 0.89322 H -0.51898 -1.30733 -0.8932 H 0.9398 -0.79121 0.00002 C -2.16298 0.62109 -0.00001 H -2.51503 1.65288 -0.00002 H -2.5157 0.10535 -0.89337 H -2.51572 0.10537 0.89336 C -0.15055 1.33247 -1.23257 H 0.9396 1.32717 -1.22341 H -0.51948 0.81123 -2.11616 H -0.5194 2.35837 -1.22253 N -0.65344 0.62075 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 -0.150566 1.332479 1.232575 2 1 0 0.939581 1.327152 1.223439 3 1 0 -0.519390 2.358385 1.222499 4 1 0 -0.519528 0.811270 2.116156 5 6 0 -0.150317 -0.802532 0.000009 6 1 0 -0.519000 -1.307330 0.893215 7 1 0 -0.518981 -1.307334 -0.893204 8 1 0 0.939801 -0.791210 0.000020 9 6 0 -2.162984 0.621094 -0.000009 10 1 0 -2.515032 1.652875 -0.000023 11 1 0 -2.515704 0.105346 -0.893372 12 1 0 -2.515715 0.105366 0.893362 13 6 0 -0.150552 1.332469 -1.232574 14 1 0 0.939595 1.327172 -1.223409 15 1 0 -0.519475 0.811233 -2.116156 16 1 0 -0.519404 2.358365 -1.222528 17 7 0 -0.653440 0.620750 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.090237 1.786628 0.000000 4 H 1.090187 1.786638 1.786669 0.000000 5 C 2.465257 2.687045 3.409119 2.686773 0.000000 6 H 2.686913 3.029357 3.680475 2.446232 1.090213 7 H 3.409293 3.680774 4.232457 3.680317 1.090215 8 H 2.686661 2.446265 3.680169 3.029128 1.090177 9 C 2.464784 3.408996 2.685909 2.686125 2.465267 10 H 2.685638 3.679308 2.444359 3.027961 3.408944 11 H 3.408722 4.232339 3.679452 3.679715 2.686527 12 H 2.686038 3.679780 3.028158 2.445054 2.686534 13 C 2.465149 2.687084 2.686248 3.409074 2.465257 14 H 2.687068 2.446848 3.028944 3.680746 2.687061 15 H 3.409075 3.680749 3.679714 4.232312 2.686758 16 H 2.686264 3.028992 2.445027 3.679717 3.409119 17 N 1.509530 2.129207 2.128814 2.128931 1.509591 6 7 8 9 10 6 H 0.000000 7 H 1.786419 0.000000 8 H 1.786695 1.786695 0.000000 9 C 2.686885 2.686890 3.409087 0.000000 10 H 3.680330 3.680330 4.231953 1.090188 0.000000 11 H 3.028923 2.445929 3.680010 1.090186 1.786874 12 H 2.445931 3.028941 3.680013 1.090186 1.786875 13 C 3.409292 2.686907 2.686665 2.464783 2.685630 14 H 3.680788 3.029373 2.446287 3.408995 3.679294 15 H 3.680302 2.446209 3.029111 2.686141 3.027974 16 H 4.232457 3.680462 3.680180 2.685892 2.444333 17 N 2.129178 2.129178 2.128861 1.509544 2.128569 11 12 13 14 15 11 H 0.000000 12 H 1.786734 0.000000 13 C 2.686044 3.408721 0.000000 14 H 3.679793 4.232339 1.090198 0.000000 15 H 2.445078 3.679731 1.090187 1.786638 0.000000 16 H 3.028143 3.679436 1.090236 1.786628 1.786670 17 N 2.128798 2.128799 1.509529 2.129207 2.128931 16 17 16 H 0.000000 17 N 2.128813 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): 4.6175815 4.6170498 4.6161232 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 213.0789412624 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) = -214.181272631 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. 10 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= 2.34D-16 2.86D-09. Inverted reduced A of dimension 268 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 0.62472 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 3.96306 Alpha virt. eigenvalues -- 4.31122 4.33162 4.33171 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928689 0.390110 0.390110 0.390118 -0.045875 -0.002988 2 H 0.390110 0.499860 -0.023034 -0.023034 -0.002985 -0.000388 3 H 0.390110 -0.023034 0.499965 -0.023034 0.003861 0.000011 4 H 0.390118 -0.023034 -0.023034 0.499912 -0.002985 0.003153 5 C -0.045875 -0.002985 0.003861 -0.002985 4.928721 0.390106 6 H -0.002988 -0.000388 0.000011 0.003153 0.390106 0.499868 7 H 0.003858 0.000010 -0.000192 0.000010 0.390106 -0.023052 8 H -0.002985 0.003154 0.000010 -0.000389 0.390117 -0.023024 9 C -0.045935 0.003861 -0.002998 -0.002993 -0.045865 -0.002988 10 H -0.002995 0.000011 0.003164 -0.000390 0.003862 0.000010 11 H 0.003864 -0.000192 0.000011 0.000011 -0.002985 -0.000389 12 H -0.002990 0.000010 -0.000390 0.003160 -0.002985 0.003154 13 C -0.045906 -0.002982 -0.002992 0.003861 -0.045875 0.003858 14 H -0.002982 0.003150 -0.000389 0.000010 -0.002985 0.000010 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002985 0.000010 16 H -0.002992 -0.000389 0.003160 0.000011 0.003861 -0.000192 17 N 0.240665 -0.028827 -0.028853 -0.028846 0.240664 -0.028829 7 8 9 10 11 12 1 C 0.003858 -0.002985 -0.045935 -0.002995 0.003864 -0.002990 2 H 0.000010 0.003154 0.003861 0.000011 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002998 0.003164 0.000011 -0.000390 4 H 0.000010 -0.000389 -0.002993 -0.000390 0.000011 0.003160 5 C 0.390106 0.390117 -0.045865 0.003862 -0.002985 -0.002985 6 H -0.023052 -0.023024 -0.002988 0.000010 -0.000389 0.003154 7 H 0.499868 -0.023024 -0.002988 0.000010 0.003154 -0.000389 8 H -0.023024 0.499873 0.003860 -0.000193 0.000010 0.000010 9 C -0.002988 0.003860 4.928663 0.390125 0.390123 0.390123 10 H 0.000010 -0.000193 0.390125 0.499947 -0.023020 -0.023020 11 H 0.003154 0.000010 0.390123 -0.023020 0.499904 -0.023030 12 H -0.000389 0.000010 0.390123 -0.023020 -0.023030 0.499905 13 C -0.002988 -0.002984 -0.045936 -0.002995 -0.002990 0.003864 14 H -0.000388 0.003154 0.003861 0.000011 0.000010 -0.000192 15 H 0.003153 -0.000389 -0.002993 -0.000390 0.003159 0.000011 16 H 0.000011 0.000010 -0.002998 0.003164 -0.000390 0.000011 17 N -0.028829 -0.028854 0.240595 -0.028877 -0.028861 -0.028861 13 14 15 16 17 1 C -0.045906 -0.002982 0.003861 -0.002992 0.240665 2 H -0.002982 0.003150 0.000010 -0.000389 -0.028827 3 H -0.002992 -0.000389 0.000011 0.003160 -0.028853 4 H 0.003861 0.000010 -0.000192 0.000011 -0.028846 5 C -0.045875 -0.002985 -0.002985 0.003861 0.240664 6 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 7 H -0.002988 -0.000388 0.003153 0.000011 -0.028829 8 H -0.002984 0.003154 -0.000389 0.000010 -0.028854 9 C -0.045936 0.003861 -0.002993 -0.002998 0.240595 10 H -0.002995 0.000011 -0.000390 0.003164 -0.028877 11 H -0.002990 0.000010 0.003159 -0.000390 -0.028861 12 H 0.003864 -0.000192 0.000011 0.000011 -0.028861 13 C 4.928690 0.390110 0.390117 0.390110 0.240665 14 H 0.390110 0.499860 -0.023034 -0.023034 -0.028827 15 H 0.390117 -0.023034 0.499912 -0.023034 -0.028846 16 H 0.390110 -0.023034 -0.023034 0.499965 -0.028853 17 N 0.240665 -0.028827 -0.028846 -0.028853 6.780518 Mulliken atomic charges: 1 1 C -0.195627 2 H 0.181656 3 H 0.181580 4 H 0.181619 5 C -0.195773 6 H 0.181670 7 H 0.181670 8 H 0.181643 9 C -0.195517 10 H 0.181574 11 H 0.181612 12 H 0.181611 13 C -0.195627 14 H 0.181656 15 H 0.181619 16 H 0.181580 17 N -0.396944 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349228 5 C 0.349209 9 C 0.349279 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 0.190867 2 H 0.049973 3 H 0.049894 4 H 0.049952 5 C 0.190806 6 H 0.049992 7 H 0.049991 8 H 0.049955 9 C 0.190931 10 H 0.049963 11 H 0.049941 12 H 0.049940 13 C 0.190866 14 H 0.049973 15 H 0.049952 16 H 0.049894 17 N -0.362889 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340685 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340744 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340775 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 -0.362889 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 569.0416 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1390 Y= 2.9818 Z= 0.0000 Tot= 4.3295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7898 YY= -23.9842 ZZ= -25.8381 XY= -1.9484 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7476 YY= 0.5532 ZZ= -1.3007 XY= -1.9484 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.2027 YYY= -47.7845 ZZZ= 0.0000 XYY= 16.2435 XXY= -14.7708 XXZ= 0.0000 XZZ= 17.4553 YZZ= -15.2392 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.7461 YYYY= -232.6170 ZZZZ= -171.5518 XXXY= 29.9513 XXXZ= 0.0001 YYYX= 27.7913 YYYZ= -0.0001 ZZZX= -0.0003 ZZZY= 0.0002 XXYY= -81.3185 XXZZ= -72.1391 YYZZ= -66.1547 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 14.8326 N-N= 2.130789412624D+02 E-N=-9.116182625071D+02 KE= 2.120109119027D+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 --- -13.0393 -0.0006 -0.0005 0.0003 6.1448 11.9526 Low frequencies --- 179.8930 278.8631 285.7096 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 -- 179.8685 278.8547 285.7050 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 0.01 -0.01 0.00 -0.02 0.01 0.00 2 1 0.00 -0.27 0.15 0.01 0.33 -0.21 -0.02 0.25 -0.11 3 1 0.25 0.09 -0.15 -0.31 -0.12 0.21 -0.25 -0.07 0.13 4 1 -0.25 0.17 0.00 0.35 -0.25 0.00 0.19 -0.14 0.00 5 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.02 6 1 0.23 0.08 0.14 -0.04 0.00 0.00 0.30 0.12 0.21 7 1 -0.23 -0.08 0.14 -0.04 0.00 0.00 -0.30 -0.12 0.21 8 1 0.00 0.00 -0.28 -0.03 -0.04 0.00 0.00 0.00 -0.35 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 0.27 0.02 0.04 0.00 0.00 0.00 0.18 11 1 0.00 0.23 -0.13 -0.01 0.04 0.00 0.02 0.19 -0.14 12 1 0.00 -0.23 -0.13 -0.01 0.04 0.00 -0.02 -0.19 -0.14 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 -- 293.0897 358.1996 359.6780 Red. masses -- 1.0330 2.3376 2.3404 Frc consts -- 0.0523 0.1767 0.1784 IR Inten -- 0.0002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.08 -0.12 0.10 0.14 -0.10 0.00 2 1 0.01 0.07 -0.05 -0.08 -0.12 0.21 0.14 -0.21 -0.13 3 1 -0.03 0.01 -0.01 -0.08 -0.12 0.22 0.25 -0.06 0.13 4 1 0.06 0.01 0.00 -0.17 -0.25 -0.01 0.20 -0.14 0.00 5 6 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 0.17 6 1 -0.27 -0.08 -0.14 0.26 0.00 0.00 -0.05 0.15 0.24 7 1 0.27 0.08 -0.14 0.26 0.00 0.00 0.05 -0.15 0.24 8 1 0.00 0.00 0.36 0.16 0.25 0.00 0.00 0.00 0.25 9 6 0.00 0.00 0.01 0.00 0.17 0.00 0.00 0.00 -0.17 10 1 0.00 0.00 0.48 0.17 0.23 0.00 0.00 0.00 -0.25 11 1 0.00 0.40 -0.22 -0.09 0.24 0.00 0.15 0.00 -0.23 12 1 0.00 -0.40 -0.22 -0.09 0.24 0.00 -0.15 0.00 -0.23 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 -- 452.6556 454.0192 454.8014 Red. masses -- 2.3567 2.3601 2.3625 Frc consts -- 0.2845 0.2866 0.2879 IR Inten -- 0.2490 0.2453 0.2431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 -0.08 0.06 -0.02 -0.13 -0.09 -0.13 -0.09 2 1 -0.08 0.23 0.02 0.06 -0.10 -0.35 -0.09 -0.12 0.02 3 1 -0.22 0.02 -0.31 0.16 0.01 -0.15 -0.09 -0.13 0.02 4 1 -0.10 0.21 0.00 0.21 0.08 -0.01 -0.16 -0.23 -0.18 5 6 0.06 -0.19 0.00 0.12 0.03 0.00 0.00 0.00 0.13 6 1 0.04 -0.17 0.00 0.27 -0.07 0.01 -0.08 0.23 0.23 7 1 0.04 -0.17 0.00 0.27 -0.07 -0.01 0.08 -0.23 0.23 8 1 0.06 -0.20 0.00 0.12 0.33 0.00 0.00 0.00 0.24 9 6 0.08 0.12 0.00 -0.18 0.05 0.00 0.00 0.00 0.13 10 1 0.33 0.21 0.00 -0.06 0.09 0.00 0.00 0.00 0.25 11 1 -0.05 0.22 0.00 -0.22 0.09 -0.01 -0.24 0.00 0.23 12 1 -0.05 0.22 0.00 -0.22 0.09 0.01 0.24 0.00 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 0.21 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 -- 735.5063 938.6683 938.9885 Red. masses -- 3.9966 2.6869 2.6777 Frc consts -- 1.2738 1.3948 1.3910 IR Inten -- 0.0000 21.6854 21.7737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 -0.05 0.04 0.01 -0.03 -0.03 -0.14 2 1 -0.09 -0.11 -0.20 -0.06 -0.23 -0.28 -0.02 -0.05 0.09 3 1 -0.08 -0.12 -0.20 0.20 0.13 0.27 -0.01 -0.02 0.14 4 1 -0.08 -0.11 -0.21 0.11 -0.05 0.02 -0.16 -0.24 -0.32 5 6 -0.09 0.25 0.00 0.02 -0.19 0.00 0.10 -0.13 0.00 6 1 -0.08 0.23 -0.01 0.14 -0.22 0.03 -0.11 0.02 0.00 7 1 -0.08 0.23 0.01 0.14 -0.22 -0.03 -0.11 0.02 0.00 8 1 -0.09 0.23 0.00 0.02 0.16 0.00 0.10 -0.41 0.00 9 6 0.26 0.00 0.00 0.21 0.03 0.00 -0.12 0.05 0.00 10 1 0.25 -0.01 0.00 -0.08 -0.06 0.00 -0.43 -0.05 0.00 11 1 0.25 0.00 0.01 0.24 -0.05 0.03 0.09 -0.10 0.00 12 1 0.25 0.00 -0.01 0.24 -0.05 -0.03 0.09 -0.10 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 -- 939.5814 1074.9135 1075.3907 Red. masses -- 2.6864 1.1934 1.1938 Frc consts -- 1.3973 0.8124 0.8134 IR Inten -- 21.8840 0.0058 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 -0.14 0.04 -0.03 0.00 -0.01 0.06 -0.03 2 1 -0.08 -0.07 -0.23 0.04 0.16 0.17 -0.01 -0.17 0.04 3 1 -0.03 -0.10 -0.23 -0.14 -0.09 -0.17 0.10 0.11 0.36 4 1 0.07 0.09 0.05 -0.09 0.06 -0.01 -0.05 -0.26 -0.24 5 6 0.00 0.00 0.06 -0.08 -0.03 0.00 0.00 0.00 0.08 6 1 0.10 -0.35 -0.09 0.22 -0.16 0.05 0.08 -0.38 -0.10 7 1 -0.10 0.35 -0.09 0.22 -0.16 -0.05 -0.08 0.38 -0.10 8 1 0.00 0.00 -0.12 -0.08 0.46 0.00 0.00 0.00 -0.18 9 6 0.00 0.00 0.06 0.00 0.08 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.12 -0.45 -0.07 0.00 0.00 0.00 0.03 11 1 0.35 0.02 -0.09 0.22 -0.16 0.05 -0.05 0.00 0.01 12 1 -0.35 -0.02 -0.09 0.22 -0.16 -0.05 0.05 0.00 0.01 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 0.26 -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 -- 1075.8609 1181.9633 1182.6792 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 0.06 0.01 -0.03 -0.04 -0.06 0.05 0.07 -0.05 0.00 2 1 0.07 0.15 0.36 -0.04 0.03 -0.22 0.07 0.23 0.23 3 1 -0.17 -0.08 0.01 0.04 -0.03 -0.23 -0.19 -0.14 -0.23 4 1 -0.22 -0.11 -0.22 0.14 0.20 0.28 -0.13 0.09 0.00 5 6 0.00 0.00 -0.02 0.08 0.03 0.00 0.00 0.00 0.08 6 1 -0.02 0.08 0.02 -0.18 0.13 -0.05 0.06 -0.31 -0.07 7 1 0.02 -0.08 0.02 -0.18 0.13 0.05 -0.06 0.31 -0.07 8 1 0.00 0.00 0.04 0.08 -0.36 0.00 0.00 0.00 -0.15 9 6 0.00 0.00 0.08 0.00 0.08 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 -0.19 -0.38 -0.04 0.00 0.00 0.00 0.16 11 1 0.39 0.05 -0.10 0.19 -0.13 0.05 -0.32 -0.05 0.07 12 1 -0.39 -0.05 -0.10 0.19 -0.13 -0.05 0.32 0.05 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 0.08 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 -- 1305.5293 1305.9408 1306.8249 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 0.08 0.05 -0.02 -0.01 -0.02 0.08 -0.07 0.08 -0.01 2 1 0.08 -0.02 0.26 -0.01 0.05 -0.20 -0.07 -0.31 -0.12 3 1 -0.20 -0.05 0.13 0.06 0.01 -0.20 0.18 0.17 0.25 4 1 -0.20 -0.12 -0.23 0.05 0.08 0.16 0.18 -0.22 -0.08 5 6 0.09 0.05 0.00 0.00 0.00 0.11 -0.05 0.05 0.00 6 1 -0.25 0.09 -0.12 0.00 -0.34 -0.09 0.11 -0.06 0.01 7 1 -0.25 0.09 0.12 0.00 0.34 -0.09 0.11 -0.06 -0.01 8 1 0.09 -0.36 0.00 0.00 0.00 -0.29 -0.05 0.06 0.00 9 6 0.06 0.06 0.00 0.00 0.00 0.11 -0.04 0.09 0.00 10 1 -0.26 -0.04 0.00 0.00 0.00 -0.29 -0.29 0.00 0.00 11 1 0.08 -0.12 0.09 0.32 0.12 -0.09 0.17 -0.19 0.08 12 1 0.08 -0.12 -0.09 -0.32 -0.12 -0.09 0.17 -0.19 -0.08 13 6 0.08 0.05 0.02 0.01 0.02 0.08 -0.07 0.08 0.01 14 1 0.08 -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 -- 1451.5535 1454.0171 1454.3351 Red. masses -- 1.1457 1.1450 1.1450 Frc consts -- 1.4222 1.4263 1.4268 IR Inten -- 5.2598 5.1930 5.3443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 0.03 0.04 0.06 2 1 -0.01 0.05 0.13 0.00 0.12 0.23 0.01 -0.21 -0.34 3 1 0.07 0.03 0.14 0.09 0.03 0.23 -0.21 -0.06 -0.34 4 1 0.09 0.08 0.08 0.10 0.17 0.13 -0.20 -0.28 -0.23 5 6 0.03 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 6 1 -0.24 0.41 0.15 -0.04 0.03 0.00 0.01 0.02 0.01 7 1 -0.24 0.41 -0.15 -0.04 0.03 0.00 -0.01 -0.02 0.01 8 1 0.01 0.50 0.00 0.01 0.02 0.00 0.00 0.00 0.03 9 6 0.03 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 10 1 -0.19 -0.07 0.00 0.41 0.16 0.00 0.00 0.00 0.03 11 1 -0.17 0.01 0.07 0.43 -0.09 -0.14 -0.01 -0.01 0.01 12 1 -0.17 0.01 -0.07 0.43 -0.09 0.14 0.01 0.01 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 -- 1485.6825 1486.2094 1486.7901 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3577 1.3594 1.3595 IR Inten -- 0.0043 0.0305 0.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.02 -0.01 0.00 -0.03 0.00 0.01 2 1 0.00 -0.36 0.21 0.01 0.05 -0.16 -0.02 0.16 0.15 3 1 -0.27 -0.08 -0.06 -0.04 -0.03 0.18 0.27 0.10 -0.25 4 1 0.27 0.01 0.10 -0.21 0.16 0.01 0.18 -0.27 -0.07 5 6 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 0.01 6 1 -0.26 0.09 -0.03 0.27 0.20 0.24 -0.09 0.03 -0.01 7 1 0.26 -0.09 -0.03 0.27 0.20 -0.24 0.09 -0.03 -0.01 8 1 0.00 0.00 -0.40 -0.02 -0.25 0.00 0.00 0.00 -0.14 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 -0.01 0.19 0.09 0.00 0.00 0.00 0.42 11 1 0.00 0.00 0.00 -0.11 -0.29 0.22 0.18 -0.22 0.04 12 1 0.00 0.00 0.00 -0.11 -0.29 -0.22 -0.18 0.22 0.04 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 -0.21 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 -- 1501.2738 1501.8189 1511.1595 Red. masses -- 1.0344 1.0348 1.1774 Frc consts -- 1.3736 1.3751 1.5842 IR Inten -- 0.0149 0.0301 0.0131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 -0.02 0.01 0.02 0.03 0.05 2 1 0.01 0.07 -0.23 0.00 0.33 -0.07 0.02 -0.14 -0.25 3 1 -0.05 -0.03 0.23 0.31 0.10 -0.05 -0.14 -0.04 -0.24 4 1 -0.28 0.19 0.00 -0.11 -0.13 -0.11 -0.15 -0.19 -0.15 5 6 0.00 0.00 0.03 0.02 0.01 0.00 0.02 -0.06 0.00 6 1 -0.24 0.10 -0.03 -0.19 -0.16 -0.18 -0.13 0.23 0.10 7 1 0.24 -0.10 -0.03 -0.19 -0.16 0.18 -0.13 0.23 -0.10 8 1 0.00 0.00 -0.37 0.01 0.19 0.00 0.01 0.27 0.00 9 6 0.00 0.00 -0.03 0.00 0.03 0.00 -0.06 0.00 0.00 10 1 0.00 0.00 0.36 0.19 0.08 0.00 0.28 0.12 0.00 11 1 0.17 -0.19 0.03 -0.09 -0.25 0.19 0.26 -0.08 -0.08 12 1 -0.17 0.19 0.03 -0.09 -0.25 -0.19 0.26 -0.08 0.08 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 0.05 -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 -- 1530.2215 1531.2984 1532.5673 Red. masses -- 1.0587 1.0584 1.0583 Frc consts -- 1.4606 1.4623 1.4645 IR Inten -- 53.5924 53.6755 53.3880 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 2 1 0.01 -0.03 -0.29 0.00 0.31 -0.12 0.01 -0.21 0.04 3 1 -0.13 -0.05 0.30 0.27 0.09 0.04 -0.20 -0.07 0.04 4 1 -0.30 0.27 0.03 -0.19 -0.08 -0.11 0.08 0.11 0.09 5 6 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 6 1 -0.18 -0.16 -0.18 0.14 0.15 0.14 0.28 -0.14 0.03 7 1 -0.18 -0.16 0.18 0.14 0.15 -0.14 -0.28 0.14 0.03 8 1 0.00 0.22 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 9 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 10 1 -0.10 -0.04 0.00 -0.24 -0.10 0.00 0.00 0.00 0.42 11 1 0.03 0.10 -0.08 0.13 0.28 -0.22 0.23 -0.23 0.03 12 1 0.03 0.10 0.08 0.13 0.28 0.22 -0.23 0.23 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 0.27 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 -- 3086.7750 3087.1354 3087.6366 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7841 5.7853 5.7868 IR Inten -- 1.0634 1.0587 1.0735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.41 0.01 0.01 -0.29 0.00 0.01 -0.05 0.00 0.00 3 1 0.14 -0.39 0.01 0.10 -0.27 0.01 0.02 -0.06 0.00 4 1 0.14 0.20 -0.32 0.10 0.15 -0.24 0.02 0.03 -0.04 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 6 1 0.00 0.00 0.01 -0.12 -0.16 0.29 0.12 0.15 -0.28 7 1 0.00 0.00 0.01 -0.12 -0.16 -0.29 0.12 0.15 0.28 8 1 0.00 0.00 0.00 0.36 0.01 0.00 -0.33 -0.01 0.00 9 6 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 10 1 0.00 0.00 0.00 -0.06 0.19 0.00 -0.14 0.44 0.00 11 1 0.00 0.00 0.01 -0.06 -0.09 -0.16 -0.14 -0.22 -0.38 12 1 0.00 0.00 0.01 -0.06 -0.09 0.16 -0.14 -0.22 0.38 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 -- 3096.0082 3188.1376 3188.4321 Red. masses -- 1.0325 1.1090 1.1089 Frc consts -- 5.8311 6.6414 6.6420 IR Inten -- 0.0010 0.0003 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.03 -0.05 0.02 0.03 -0.02 0.00 2 1 0.28 0.00 0.00 -0.31 0.00 0.01 -0.25 0.00 0.01 3 1 -0.10 0.26 0.00 -0.18 0.50 -0.01 -0.07 0.21 -0.01 4 1 -0.10 -0.14 0.22 0.08 0.10 -0.18 -0.01 -0.02 0.03 5 6 -0.01 0.02 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.00 6 1 -0.10 -0.14 0.25 -0.09 -0.12 0.21 0.08 0.11 -0.21 7 1 -0.10 -0.14 -0.25 0.09 0.12 0.21 0.09 0.13 0.25 8 1 0.30 0.01 0.00 0.00 0.00 0.00 0.54 0.01 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 10 1 -0.09 0.28 0.00 0.00 0.00 0.00 0.12 -0.38 0.00 11 1 -0.09 -0.14 -0.24 -0.02 -0.03 -0.05 -0.05 -0.08 -0.14 12 1 -0.09 -0.14 0.24 0.02 0.03 -0.04 -0.07 -0.10 0.19 13 6 -0.01 -0.01 0.02 -0.03 0.05 0.02 0.04 -0.01 0.01 14 1 0.28 0.00 0.00 0.31 0.00 0.01 -0.36 0.00 -0.01 15 1 -0.10 -0.14 -0.22 -0.08 -0.10 -0.18 -0.04 -0.07 -0.11 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 -- 3188.4423 3189.3075 3189.7668 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 -0.05 -0.02 0.03 0.02 0.04 -0.03 -0.02 0.01 0.00 2 1 0.48 -0.01 -0.01 -0.15 0.01 0.00 0.14 0.00 -0.01 3 1 0.00 -0.02 0.01 0.09 -0.23 0.00 0.06 -0.16 0.01 4 1 0.15 0.23 -0.37 -0.14 -0.20 0.33 -0.02 -0.01 0.03 5 6 0.01 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.06 6 1 -0.07 -0.09 0.16 0.05 0.06 -0.12 -0.16 -0.21 0.38 7 1 0.05 0.06 0.11 0.05 0.06 0.13 0.16 0.21 0.37 8 1 -0.06 0.00 0.00 0.29 0.01 0.00 0.00 0.00 -0.01 9 6 0.00 -0.01 -0.03 0.00 -0.06 0.00 0.00 0.00 0.07 10 1 -0.02 0.05 0.00 -0.15 0.46 0.00 0.00 0.00 0.01 11 1 0.09 0.13 0.22 0.08 0.11 0.20 -0.15 -0.23 -0.40 12 1 -0.07 -0.11 0.18 0.08 0.11 -0.21 0.15 0.23 -0.39 13 6 0.04 0.02 0.03 0.02 0.04 0.03 0.02 -0.02 0.00 14 1 -0.40 0.01 -0.01 -0.15 0.01 0.00 -0.14 0.00 -0.01 15 1 -0.15 -0.22 -0.36 -0.14 -0.20 -0.32 0.02 0.01 0.03 16 1 0.02 -0.03 0.00 0.09 -0.23 0.00 -0.06 0.16 0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.2606 3194.6327 3194.8543 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6658 6.6673 6.6681 IR Inten -- 0.7998 0.7884 0.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 -0.03 -0.02 0.03 0.02 0.02 -0.02 2 1 -0.34 0.00 0.01 0.32 -0.01 0.00 -0.13 0.01 0.00 3 1 -0.16 0.44 -0.01 -0.03 0.06 0.00 0.05 -0.11 0.00 4 1 0.05 0.06 -0.10 0.13 0.18 -0.30 -0.10 -0.13 0.23 5 6 0.02 0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.06 6 1 -0.02 -0.03 0.06 0.08 0.11 -0.21 -0.15 -0.20 0.36 7 1 -0.03 -0.03 -0.07 0.08 0.11 0.21 0.15 0.20 0.36 8 1 -0.18 0.00 0.00 0.49 0.01 0.00 0.00 0.00 -0.01 9 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 10 1 -0.13 0.40 0.00 -0.09 0.27 0.00 0.00 0.00 -0.01 11 1 0.06 0.09 0.17 0.05 0.07 0.13 0.14 0.21 0.36 12 1 0.06 0.09 -0.17 0.05 0.07 -0.13 -0.14 -0.21 0.36 13 6 0.04 -0.04 -0.01 -0.03 -0.02 -0.03 -0.01 -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 -- 390.84122 390.88623 390.96470 X -0.36282 0.00069 0.93186 Y 0.93186 0.00035 0.36282 Z -0.00008 1.00000 -0.00077 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22158 0.22154 Rotational constants (GHZ): 4.61758 4.61705 4.61612 Zero-point vibrational energy 430602.0 (Joules/Mol) 102.91635 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 258.79 401.21 411.07 421.69 515.37 (Kelvin) 517.50 651.27 653.23 654.36 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 2092.00 2092.46 2137.56 2138.32 2139.16 2160.00 2160.78 2174.22 2201.64 2203.19 2205.02 4441.18 4441.69 4442.41 4454.46 4587.01 4587.44 4587.45 4588.70 4589.36 4595.82 4596.36 4596.68 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 0.766201D-62 -62.115657 -143.026586 Total V=0 0.210117D+14 13.322462 30.676102 Vib (Bot) 0.349338D-74 -74.456754 -171.443011 Vib (Bot) 1 0.111670D+01 0.047938 0.110382 Vib (Bot) 2 0.689885D+00 -0.161223 -0.371230 Vib (Bot) 3 0.670897D+00 -0.173344 -0.399140 Vib (Bot) 4 0.651370D+00 -0.186172 -0.428677 Vib (Bot) 5 0.512312D+00 -0.290465 -0.668821 Vib (Bot) 6 0.509706D+00 -0.292681 -0.673922 Vib (Bot) 7 0.378030D+00 -0.422474 -0.972783 Vib (Bot) 8 0.376475D+00 -0.424264 -0.976904 Vib (Bot) 9 0.375587D+00 -0.425290 -0.979266 Vib (V=0) 0.958000D+01 0.981365 2.259677 Vib (V=0) 1 0.172353D+01 0.236419 0.544375 Vib (V=0) 2 0.135202D+01 0.130984 0.301601 Vib (V=0) 3 0.133672D+01 0.126041 0.290220 Vib (V=0) 4 0.132115D+01 0.120951 0.278501 Vib (V=0) 5 0.121587D+01 0.084886 0.195456 Vib (V=0) 6 0.121400D+01 0.084220 0.193923 Vib (V=0) 7 0.112682D+01 0.051855 0.119402 Vib (V=0) 8 0.112589D+01 0.051494 0.118570 Vib (V=0) 9 0.112535D+01 0.051288 0.118096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874864D+05 4.941941 11.379239 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021363 -0.000030380 -0.000055715 2 1 -0.000019521 0.000004857 0.000006297 3 1 0.000007544 -0.000016525 0.000004025 4 1 0.000007642 0.000013456 -0.000011615 5 6 -0.000020475 0.000072593 -0.000000725 6 1 0.000011626 0.000003428 -0.000016008 7 1 0.000011780 0.000003692 0.000016737 8 1 -0.000014807 -0.000005429 0.000000010 9 6 0.000054942 -0.000001888 0.000000307 10 1 -0.000000604 -0.000025785 0.000000075 11 1 -0.000000238 0.000005744 0.000017483 12 1 -0.000000090 0.000005865 -0.000017924 13 6 -0.000021033 -0.000030627 0.000055062 14 1 -0.000019537 0.000004729 -0.000006277 15 1 0.000007550 0.000013691 0.000011893 16 1 0.000007614 -0.000016390 -0.000003933 17 7 0.000008971 -0.000001030 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072593 RMS 0.000020990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00123 0.00316 0.00330 0.00347 0.01053 Eigenvalues --- 0.01062 0.01687 0.01699 0.01705 0.05285 Eigenvalues --- 0.06349 0.06357 0.06369 0.06825 0.06842 Eigenvalues --- 0.06861 0.07890 0.07894 0.10812 0.10815 Eigenvalues --- 0.10827 0.11199 0.11206 0.11207 0.13240 Eigenvalues --- 0.13248 0.19561 0.19574 0.19582 0.23923 Eigenvalues --- 0.42111 0.42133 0.42147 0.61863 0.67045 Eigenvalues --- 0.67085 0.67089 0.77917 0.77927 0.77929 Eigenvalues --- 0.90631 0.90644 0.90667 0.94111 0.94120 Angle between quadratic step and forces= 58.57 degrees. Linear search not attempted -- first point. TrRot= 0.000005 0.000007 0.000000 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.28453 -0.00002 0.00000 -0.00008 -0.00009 -0.28462 Y1 2.51802 -0.00003 0.00000 -0.00009 -0.00009 2.51793 Z1 2.32923 -0.00006 0.00000 -0.00022 -0.00022 2.32901 X2 1.77555 -0.00002 0.00000 -0.00013 -0.00014 1.77541 Y2 2.50795 0.00000 0.00000 -0.00028 -0.00027 2.50769 Z2 2.31196 0.00001 0.00000 0.00008 0.00008 2.31205 X3 -0.98150 0.00001 0.00000 0.00025 0.00024 -0.98126 Y3 4.45670 -0.00002 0.00000 -0.00002 -0.00002 4.45668 Z3 2.31019 0.00000 0.00000 -0.00028 -0.00028 2.30991 X4 -0.98177 0.00001 0.00000 -0.00027 -0.00027 -0.98204 Y4 1.53308 0.00001 0.00000 0.00023 0.00024 1.53331 Z4 3.99896 -0.00001 0.00000 -0.00016 -0.00016 3.99879 X5 -0.28406 -0.00002 0.00000 -0.00005 -0.00004 -0.28410 Y5 -1.51657 0.00007 0.00000 0.00028 0.00029 -1.51627 Z5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X6 -0.98077 0.00001 0.00000 0.00006 0.00007 -0.98070 Y6 -2.47050 0.00000 0.00000 0.00017 0.00017 -2.47032 Z6 1.68793 -0.00002 0.00000 -0.00007 -0.00007 1.68786 X7 -0.98073 0.00001 0.00000 0.00004 0.00006 -0.98067 Y7 -2.47050 0.00000 0.00000 0.00016 0.00016 -2.47034 Z7 -1.68791 0.00002 0.00000 0.00009 0.00009 -1.68782 X8 1.77597 -0.00001 0.00000 -0.00009 -0.00008 1.77588 Y8 -1.49517 -0.00001 0.00000 0.00013 0.00014 -1.49503 Z8 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 X9 -4.08745 0.00005 0.00000 0.00021 0.00021 -4.08724 Y9 1.17370 0.00000 0.00000 -0.00008 -0.00009 1.17361 Z9 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X10 -4.75272 0.00000 0.00000 0.00001 0.00001 -4.75272 Y10 3.12348 -0.00003 0.00000 -0.00021 -0.00022 3.12326 Z10 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 X11 -4.75399 0.00000 0.00000 0.00013 0.00013 -4.75386 Y11 0.19908 0.00001 0.00000 -0.00007 -0.00008 0.19900 Z11 -1.68823 0.00002 0.00000 0.00008 0.00008 -1.68815 X12 -4.75401 0.00000 0.00000 0.00012 0.00013 -4.75389 Y12 0.19911 0.00001 0.00000 -0.00009 -0.00010 0.19901 Z12 1.68821 -0.00002 0.00000 -0.00010 -0.00010 1.68811 X13 -0.28450 -0.00002 0.00000 -0.00008 -0.00008 -0.28458 Y13 2.51800 -0.00003 0.00000 -0.00010 -0.00009 2.51791 Z13 -2.32923 0.00006 0.00000 0.00022 0.00022 -2.32901 X14 1.77558 -0.00002 0.00000 -0.00012 -0.00013 1.77545 Y14 2.50799 0.00000 0.00000 -0.00034 -0.00033 2.50767 Z14 -2.31191 -0.00001 0.00000 -0.00011 -0.00011 -2.31202 X15 -0.98167 0.00001 0.00000 -0.00031 -0.00031 -0.98198 Y15 1.53301 0.00001 0.00000 0.00026 0.00027 1.53327 Z15 -3.99896 0.00001 0.00000 0.00016 0.00016 -3.99879 X16 -0.98153 0.00001 0.00000 0.00031 0.00030 -0.98123 Y16 4.45666 -0.00002 0.00000 -0.00001 -0.00001 4.45666 Z16 -2.31024 0.00000 0.00000 0.00030 0.00030 -2.30994 X17 -1.23482 0.00001 0.00000 0.00001 0.00001 -1.23482 Y17 1.17305 0.00000 0.00000 0.00001 0.00001 1.17306 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-4.637161D-08 Optimization completed. -- Stationary point found. 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PACK, APRIL 1978 Job cpu time: 0 days 0 hours 10 minutes 7.1 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 18:23:53 2013.