Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69513/Gau-6682.inp -scrdir=/home/scan-user-1/run/69513/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6683. 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 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654676.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; ------- N2stopt ------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.42099 -2.87882 1.23254 H 4.51092 -2.88454 1.22373 H 3.05269 -1.85295 1.22242 H 3.05174 -3.39969 2.11594 C 1.40874 -3.59007 0.00001 H 1.05664 -2.55853 0.00019 H 1.05598 -4.10553 -0.89325 H 1.05599 -4.10584 0.89309 C 3.42137 -5.01342 -0.00018 H 3.0529 -5.51813 -0.89326 H 4.51127 -5.00204 -0.00015 H 3.05286 -5.51837 0.89276 C 3.42098 -2.87851 -1.23236 H 3.05271 -1.85264 -1.22198 H 4.51091 -2.88425 -1.22358 H 3.05171 -3.39914 -2.1159 N 2.91816 -3.59034 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 3.420986 -2.878823 1.232537 2 1 0 4.510924 -2.884537 1.223732 3 1 0 3.052695 -1.852953 1.222420 4 1 0 3.051742 -3.399686 2.115945 5 6 0 1.408736 -3.590066 0.000006 6 1 0 1.056643 -2.558529 0.000187 7 1 0 1.055980 -4.105528 -0.893250 8 1 0 1.055988 -4.105836 0.893087 9 6 0 3.421368 -5.013420 -0.000179 10 1 0 3.052901 -5.518128 -0.893264 11 1 0 4.511270 -5.002036 -0.000154 12 1 0 3.052863 -5.518367 0.892755 13 6 0 3.420976 -2.878514 -1.232364 14 1 0 3.052705 -1.852640 -1.221976 15 1 0 4.510914 -2.884250 -1.223583 16 1 0 3.051705 -3.399142 -2.115899 17 7 0 2.918164 -3.590336 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089989 0.000000 3 H 1.090023 1.786225 0.000000 4 H 1.089977 1.786235 1.786273 0.000000 5 C 2.464579 3.408643 2.685974 2.685686 0.000000 6 H 2.685404 3.679049 2.444568 3.027276 1.089972 7 H 3.408376 4.231911 3.679270 3.679203 1.089974 8 H 2.685890 3.679331 3.028330 2.444803 1.089974 9 C 2.464973 2.686491 3.408698 2.686772 2.465081 10 H 3.408878 3.680123 4.231977 3.680100 2.686751 11 H 2.686313 2.445751 3.679518 3.029129 3.408721 12 H 2.686663 3.028621 3.680209 2.446427 2.686726 13 C 2.464901 2.687086 2.685772 3.408684 2.464579 14 H 2.685762 3.028647 2.444396 3.679004 2.685986 15 H 2.687098 2.447315 3.028681 3.680666 3.408644 16 H 3.408684 3.680662 3.679005 4.231844 2.685676 17 N 1.509380 2.128980 2.128593 2.128712 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786459 0.000000 8 H 1.786457 1.786337 0.000000 9 C 3.408580 2.686430 2.686383 0.000000 10 H 3.680017 2.446044 3.028742 1.090000 0.000000 11 H 4.231451 3.679725 3.679678 1.089961 1.786291 12 H 3.679975 3.028774 2.445967 1.089999 1.786019 13 C 2.685450 2.685846 3.408376 2.464975 2.686639 14 H 2.444632 3.028279 3.679302 3.408699 3.680198 15 H 3.679089 3.679295 4.231912 2.686483 3.028568 16 H 3.027329 2.444743 3.679171 2.686785 2.446414 17 N 2.128353 2.128626 2.128625 1.509431 2.128957 11 12 13 14 15 11 H 0.000000 12 H 1.786291 0.000000 13 C 2.686341 3.408880 0.000000 14 H 3.679532 4.231978 1.090022 0.000000 15 H 2.445771 3.680132 1.089988 1.786224 0.000000 16 H 3.029187 3.680097 1.089976 1.786272 1.786234 17 N 2.128587 2.128957 1.509381 2.128594 2.128982 16 17 16 H 0.000000 17 N 2.128713 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): 4.6184393 4.6179280 4.6170859 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 213.1029896883 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=43613632. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272400 A.U. after 12 cycles Convg = 0.2383D-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 2.11D+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 9.76D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.02D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.42D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.33D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.35D-16 2.89D-09. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 47.60 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 -- -14.64878 -10.41430 -10.41430 -10.41430 -10.41428 Alpha occ. eigenvalues -- -1.19647 -0.92563 -0.92561 -0.92558 -0.80750 Alpha occ. eigenvalues -- -0.69903 -0.69899 -0.69896 -0.62253 -0.62252 Alpha occ. eigenvalues -- -0.58042 -0.58040 -0.58038 -0.57940 -0.57937 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13301 -0.06859 -0.06663 -0.06658 -0.06656 Alpha virt. eigenvalues -- -0.02629 -0.02628 -0.02625 -0.01158 -0.01152 Alpha virt. eigenvalues -- -0.00425 -0.00424 -0.00423 0.03890 0.03894 Alpha virt. eigenvalues -- 0.03895 0.29160 0.29164 0.29167 0.29672 Alpha virt. eigenvalues -- 0.29675 0.37133 0.44838 0.44843 0.44846 Alpha virt. eigenvalues -- 0.54829 0.54831 0.54837 0.62474 0.62475 Alpha virt. eigenvalues -- 0.62488 0.67849 0.67855 0.67859 0.67984 Alpha virt. eigenvalues -- 0.73006 0.73121 0.73123 0.73123 0.73833 Alpha virt. eigenvalues -- 0.73836 0.77926 0.77928 0.77934 1.03586 Alpha virt. eigenvalues -- 1.03588 1.27483 1.27502 1.27527 1.30283 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58830 1.61881 1.61885 Alpha virt. eigenvalues -- 1.61887 1.63905 1.63918 1.69272 1.69286 Alpha virt. eigenvalues -- 1.69300 1.82225 1.82236 1.82238 1.83663 Alpha virt. eigenvalues -- 1.86869 1.86878 1.86889 1.90600 1.91334 Alpha virt. eigenvalues -- 1.91336 1.91348 1.92372 1.92385 2.10498 Alpha virt. eigenvalues -- 2.10509 2.10511 2.21829 2.21845 2.21845 Alpha virt. eigenvalues -- 2.40748 2.40752 2.44147 2.44152 2.44159 Alpha virt. eigenvalues -- 2.47251 2.47838 2.47867 2.47869 2.66436 Alpha virt. eigenvalues -- 2.66441 2.66448 2.71294 2.71306 2.75302 Alpha virt. eigenvalues -- 2.75303 2.75322 2.96036 3.03802 3.03803 Alpha virt. eigenvalues -- 3.03818 3.20551 3.20553 3.20557 3.23353 Alpha virt. eigenvalues -- 3.23363 3.23366 3.32476 3.32485 3.96329 Alpha virt. eigenvalues -- 4.31136 4.33171 4.33181 4.33186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928579 0.390148 0.390148 0.390155 -0.045949 -0.002994 2 H 0.390148 0.499835 -0.023041 -0.023042 0.003864 0.000011 3 H 0.390148 -0.023041 0.499936 -0.023040 -0.002999 0.003163 4 H 0.390155 -0.023042 -0.023040 0.499884 -0.002995 -0.000391 5 C -0.045949 0.003864 -0.002999 -0.002995 4.928542 0.390162 6 H -0.002994 0.000011 0.003163 -0.000391 0.390162 0.499921 7 H 0.003866 -0.000193 0.000010 0.000011 0.390159 -0.023028 8 H -0.002993 0.000010 -0.000389 0.003161 0.390159 -0.023028 9 C -0.045896 -0.002988 0.003864 -0.002985 -0.045876 0.003865 10 H 0.003861 0.000011 -0.000193 0.000010 -0.002988 0.000010 11 H -0.002990 0.003157 0.000010 -0.000389 0.003863 -0.000193 12 H -0.002987 -0.000389 0.000011 0.003151 -0.002989 0.000010 13 C -0.045923 -0.002980 -0.002997 0.003863 -0.045949 -0.002994 14 H -0.002997 -0.000389 0.003164 0.000011 -0.002998 0.003162 15 H -0.002980 0.003146 -0.000389 0.000010 0.003864 0.000011 16 H 0.003863 0.000010 0.000011 -0.000193 -0.002996 -0.000391 17 N 0.240738 -0.028830 -0.028854 -0.028847 0.240666 -0.028879 7 8 9 10 11 12 1 C 0.003866 -0.002993 -0.045896 0.003861 -0.002990 -0.002987 2 H -0.000193 0.000010 -0.002988 0.000011 0.003157 -0.000389 3 H 0.000010 -0.000389 0.003864 -0.000193 0.000010 0.000011 4 H 0.000011 0.003161 -0.002985 0.000010 -0.000389 0.003151 5 C 0.390159 0.390159 -0.045876 -0.002988 0.003863 -0.002989 6 H -0.023028 -0.023028 0.003865 0.000010 -0.000193 0.000010 7 H 0.499870 -0.023036 -0.002986 0.003154 0.000010 -0.000389 8 H -0.023036 0.499870 -0.002987 -0.000389 0.000010 0.003154 9 C -0.002986 -0.002987 4.928606 0.390145 0.390156 0.390145 10 H 0.003154 -0.000389 0.390145 0.499839 -0.023031 -0.023059 11 H 0.000010 0.000010 0.390156 -0.023031 0.499855 -0.023031 12 H -0.000389 0.003154 0.390145 -0.023059 -0.023031 0.499839 13 C -0.002993 0.003866 -0.045895 -0.002987 -0.002990 0.003861 14 H -0.000390 0.000010 0.003864 0.000011 0.000010 -0.000193 15 H 0.000011 -0.000193 -0.002988 -0.000389 0.003157 0.000011 16 H 0.003161 0.000011 -0.002985 0.003151 -0.000389 0.000010 17 N -0.028859 -0.028859 0.240735 -0.028831 -0.028858 -0.028831 13 14 15 16 17 1 C -0.045923 -0.002997 -0.002980 0.003863 0.240738 2 H -0.002980 -0.000389 0.003146 0.000010 -0.028830 3 H -0.002997 0.003164 -0.000389 0.000011 -0.028854 4 H 0.003863 0.000011 0.000010 -0.000193 -0.028847 5 C -0.045949 -0.002998 0.003864 -0.002996 0.240666 6 H -0.002994 0.003162 0.000011 -0.000391 -0.028879 7 H -0.002993 -0.000390 0.000011 0.003161 -0.028859 8 H 0.003866 0.000010 -0.000193 0.000011 -0.028859 9 C -0.045895 0.003864 -0.002988 -0.002985 0.240735 10 H -0.002987 0.000011 -0.000389 0.003151 -0.028831 11 H -0.002990 0.000010 0.003157 -0.000389 -0.028858 12 H 0.003861 -0.000193 0.000011 0.000010 -0.028831 13 C 4.928579 0.390148 0.390148 0.390155 0.240738 14 H 0.390148 0.499936 -0.023041 -0.023040 -0.028854 15 H 0.390148 -0.023041 0.499835 -0.023042 -0.028830 16 H 0.390155 -0.023040 -0.023042 0.499884 -0.028847 17 N 0.240738 -0.028854 -0.028830 -0.028847 6.780233 Mulliken atomic charges: 1 1 C -0.195650 2 H 0.181661 3 H 0.181585 4 H 0.181626 5 C -0.195541 6 H 0.181582 7 H 0.181622 8 H 0.181621 9 C -0.195791 10 H 0.181676 11 H 0.181641 12 H 0.181676 13 C -0.195650 14 H 0.181585 15 H 0.181661 16 H 0.181626 17 N -0.396931 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349222 5 C 0.349284 9 C 0.349202 13 C 0.349222 17 N -0.396931 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190720 2 H 0.050003 3 H 0.049921 4 H 0.049982 5 C 0.190791 6 H 0.049993 7 H 0.049971 8 H 0.049971 9 C 0.190659 10 H 0.050025 11 H 0.049976 12 H 0.050024 13 C 0.190720 14 H 0.049922 15 H 0.050004 16 H 0.049982 17 N -0.362665 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340627 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340726 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340684 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.340628 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.362665 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 3657.4336 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.0162 Y= -17.2448 Z= 0.0000 Tot= 22.2225 Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0603 YY= 36.0785 ZZ= -25.8376 XY= -50.3217 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6265 YY= 27.6448 ZZ= -34.2713 XY= -50.3217 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -107.9867 YYY= 55.1608 ZZZ= 0.0001 XYY= 105.8498 XXY= -54.0729 XXZ= 0.0000 XZZ= -74.8260 YZZ= 93.5685 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1153.3758 YYYY= -1359.7875 ZZZZ= -171.5088 XXXY= 387.6971 XXXZ= 0.0002 YYYX= 150.3285 YYYZ= 0.0015 ZZZX= 0.0023 ZZZY= -0.0003 XXYY= -82.8713 XXZZ= -277.0271 YYZZ= -396.0039 XXYZ= -0.0001 YYXZ= -0.0024 ZZXY= 275.5126 N-N= 2.131029896883D+02 E-N=-9.116682980051D+02 KE= 2.120151465843D+02 Exact polarizability: 47.599 0.001 47.606 0.000 0.000 47.601 Approx polarizability: 63.517 0.003 63.525 0.000 0.000 63.517 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 --- -19.2061 -12.7564 -8.2164 -0.0007 -0.0001 0.0007 Low frequencies --- 174.6301 275.6794 282.5852 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 -- 174.6021 275.6582 282.5824 Red. masses -- 1.0079 1.0329 1.0330 Frc consts -- 0.0181 0.0462 0.0486 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 -0.12 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 0.00 0.03 0.00 0.00 0.00 -0.03 6 1 0.00 0.00 -0.27 0.02 0.04 0.00 0.00 0.00 0.18 7 1 0.00 -0.23 0.13 -0.01 0.04 0.00 0.02 0.19 -0.14 8 1 0.00 0.23 0.13 -0.01 0.04 0.00 -0.02 -0.19 -0.14 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 0.25 0.09 0.15 -0.31 -0.12 -0.21 0.25 0.07 0.13 15 1 0.00 -0.27 -0.15 0.01 0.33 0.21 0.02 -0.25 -0.12 16 1 -0.25 0.17 0.00 0.35 -0.25 0.00 -0.19 0.14 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.9874 357.9454 359.4445 Red. masses -- 1.0330 2.3360 2.3388 Frc consts -- 0.0512 0.1763 0.1780 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 0.06 -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 0.01 0.00 0.17 0.00 0.00 0.00 -0.17 6 1 0.00 0.00 0.48 0.18 0.23 0.00 0.00 0.00 -0.24 7 1 -0.01 0.40 -0.22 -0.09 0.24 0.00 0.15 0.00 -0.23 8 1 0.01 -0.40 -0.22 -0.09 0.24 0.00 -0.15 0.00 -0.23 9 6 0.00 0.00 0.02 0.16 0.06 0.00 0.00 0.00 0.17 10 1 0.28 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 -0.28 -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 0.03 -0.01 -0.01 -0.08 -0.12 -0.22 -0.25 0.06 0.13 15 1 -0.01 -0.06 -0.05 -0.08 -0.12 -0.21 -0.14 0.21 -0.13 16 1 -0.06 -0.01 0.00 -0.17 -0.25 0.01 -0.20 0.14 0.00 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 -- 452.3374 453.7298 454.5052 Red. masses -- 2.3542 2.3577 2.3600 Frc consts -- 0.2838 0.2860 0.2872 IR Inten -- 0.2452 0.2419 0.2394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.08 -0.07 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 -0.22 -0.08 0.01 0.16 0.23 0.18 5 6 0.08 0.12 0.00 0.18 -0.05 0.00 0.00 0.00 -0.13 6 1 0.33 0.21 0.00 0.06 -0.09 0.00 0.00 0.00 -0.25 7 1 -0.05 0.22 0.00 0.22 -0.09 0.01 0.24 0.00 -0.23 8 1 -0.06 0.22 0.00 0.22 -0.09 -0.01 -0.24 0.00 -0.23 9 6 0.06 -0.19 0.00 -0.12 -0.03 0.00 0.00 0.00 -0.13 10 1 0.04 -0.17 0.00 -0.27 0.06 0.01 -0.08 0.23 -0.23 11 1 0.06 -0.19 0.00 -0.12 -0.33 0.00 0.00 0.00 -0.24 12 1 0.04 -0.17 0.00 -0.27 0.06 -0.01 0.08 -0.23 -0.23 13 6 -0.09 0.07 0.08 -0.07 0.02 -0.13 -0.09 -0.13 0.09 14 1 -0.22 0.02 0.31 -0.16 -0.01 -0.15 -0.09 -0.13 -0.02 15 1 -0.08 0.23 -0.02 -0.06 0.10 -0.35 -0.09 -0.12 -0.02 16 1 -0.10 0.21 0.01 -0.22 -0.08 -0.01 -0.16 -0.23 0.18 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 -- 735.8013 938.7170 939.0551 Red. masses -- 3.9962 2.6845 2.6747 Frc consts -- 1.2747 1.3937 1.3897 IR Inten -- 0.0000 21.6616 21.7506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 -0.05 0.04 0.02 -0.03 -0.03 -0.14 2 1 -0.09 -0.11 -0.20 -0.05 -0.22 -0.29 -0.03 -0.07 0.07 3 1 -0.08 -0.12 -0.20 0.20 0.13 0.26 0.01 -0.01 0.16 4 1 -0.08 -0.11 -0.21 0.12 -0.03 0.05 -0.15 -0.24 -0.32 5 6 0.26 0.00 0.00 0.21 0.03 0.00 -0.11 0.05 0.00 6 1 0.25 -0.01 0.00 -0.05 -0.06 0.00 -0.43 -0.05 0.00 7 1 0.25 0.00 0.01 0.24 -0.04 0.03 0.11 -0.10 0.01 8 1 0.25 0.00 -0.01 0.24 -0.04 -0.03 0.11 -0.10 -0.01 9 6 -0.09 0.25 0.00 0.02 -0.18 0.00 0.10 -0.14 0.00 10 1 -0.08 0.23 0.01 0.15 -0.22 -0.03 -0.10 0.01 0.00 11 1 -0.09 0.23 0.00 0.01 0.19 0.00 0.10 -0.40 0.00 12 1 -0.08 0.23 -0.01 0.15 -0.22 0.03 -0.10 0.01 0.00 13 6 -0.09 -0.12 0.21 -0.05 0.04 -0.02 -0.03 -0.03 0.14 14 1 -0.08 -0.12 0.20 0.20 0.13 -0.26 0.01 -0.01 -0.16 15 1 -0.09 -0.11 0.20 -0.05 -0.22 0.29 -0.03 -0.07 -0.07 16 1 -0.08 -0.11 0.21 0.12 -0.03 -0.05 -0.15 -0.24 0.32 17 7 0.00 0.00 0.00 -0.21 0.11 0.00 0.11 0.21 0.00 13 14 15 A A A Frequencies -- 939.6585 1074.3262 1074.8093 Red. masses -- 2.6835 1.1935 1.1939 Frc consts -- 1.3960 0.8116 0.8126 IR Inten -- 21.8596 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 0.00 -0.05 -0.26 -0.24 5 6 0.00 0.00 0.06 0.00 -0.08 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 -0.12 0.45 0.07 0.00 0.00 0.00 0.03 7 1 0.35 0.02 -0.08 -0.22 0.16 -0.05 -0.05 -0.01 0.01 8 1 -0.35 -0.02 -0.08 -0.22 0.16 0.05 0.05 0.00 0.01 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 0.03 0.10 -0.23 0.14 0.09 -0.16 -0.10 -0.11 0.36 15 1 0.08 0.07 -0.23 -0.04 -0.16 0.17 0.01 0.17 0.04 16 1 -0.07 -0.09 0.05 0.09 -0.06 -0.01 0.05 0.26 -0.24 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 -- 1075.2733 1181.4994 1182.2206 Red. masses -- 1.1938 1.3076 1.3072 Frc consts -- 0.8132 1.0754 1.0765 IR Inten -- 0.0008 0.0010 0.0003 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 0.08 0.00 -0.08 0.00 0.00 0.00 0.08 6 1 0.00 0.00 -0.19 0.38 0.04 0.00 0.00 0.00 -0.16 7 1 0.39 0.05 -0.10 -0.19 0.13 -0.05 0.32 0.05 -0.07 8 1 -0.39 -0.05 -0.10 -0.19 0.13 0.05 -0.32 -0.05 -0.07 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 0.17 0.08 0.01 -0.04 0.03 -0.23 -0.19 -0.14 0.23 15 1 -0.07 -0.15 0.36 0.04 -0.03 -0.22 0.07 0.23 -0.23 16 1 0.22 0.11 -0.22 -0.14 -0.20 0.28 -0.13 0.09 0.00 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 -- 1305.3931 1305.8100 1306.6999 Red. masses -- 2.0738 2.0711 2.0754 Frc consts -- 2.0821 2.0807 2.0878 IR Inten -- 1.1030 1.0494 1.1043 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 0.06 -0.20 -0.07 -0.31 -0.12 3 1 -0.20 -0.05 0.13 0.06 0.00 -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 0.06 0.06 0.00 0.00 0.00 0.11 -0.04 0.09 0.00 6 1 -0.26 -0.04 0.00 0.00 0.00 -0.29 -0.29 0.00 0.00 7 1 0.08 -0.12 0.09 0.32 0.12 -0.09 0.17 -0.19 0.08 8 1 0.08 -0.12 -0.09 -0.32 -0.12 -0.09 0.17 -0.19 -0.08 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 0.10 -0.06 0.00 11 1 0.09 -0.36 0.00 0.00 0.00 -0.29 -0.05 0.05 0.00 12 1 -0.25 0.09 -0.12 0.00 -0.34 -0.09 0.10 -0.06 0.00 13 6 0.08 0.05 0.02 0.01 0.02 0.08 -0.07 0.08 0.01 14 1 -0.20 -0.05 -0.13 -0.06 -0.01 -0.20 0.18 0.17 -0.25 15 1 0.08 -0.02 -0.26 0.01 -0.05 -0.20 -0.07 -0.31 0.12 16 1 -0.20 -0.12 0.23 -0.05 -0.08 0.16 0.18 -0.22 0.08 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 -- 1451.2506 1453.7081 1454.0410 Red. masses -- 1.1456 1.1450 1.1449 Frc consts -- 1.4216 1.4257 1.4262 IR Inten -- 5.2648 5.1897 5.3437 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 0.04 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 6 1 -0.19 -0.07 0.00 0.41 0.16 0.00 0.00 0.00 0.03 7 1 -0.18 0.01 0.07 0.43 -0.09 -0.14 -0.01 -0.01 0.01 8 1 -0.18 0.01 -0.07 0.43 -0.09 0.14 0.02 0.01 0.01 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 0.07 0.03 -0.14 0.09 0.03 -0.23 0.21 0.06 -0.34 15 1 -0.01 0.05 -0.13 0.00 0.12 -0.23 -0.01 0.21 -0.34 16 1 0.09 0.08 -0.08 0.10 0.17 -0.13 0.20 0.28 -0.23 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 -- 1485.4758 1485.9980 1486.5757 Red. masses -- 1.0440 1.0446 1.0438 Frc consts -- 1.3573 1.3590 1.3590 IR Inten -- 0.0045 0.0307 0.0088 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 0.05 0.03 -0.18 0.27 0.10 -0.25 4 1 0.27 0.01 0.10 0.20 -0.16 -0.01 0.18 -0.27 -0.07 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 6 1 0.00 0.00 -0.01 -0.19 -0.09 0.00 0.00 0.00 0.42 7 1 0.00 0.01 0.00 0.11 0.29 -0.22 0.18 -0.22 0.04 8 1 0.00 0.00 0.00 0.11 0.29 0.22 -0.18 0.22 0.04 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 -0.03 -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 -0.04 -0.26 -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 0.27 0.08 -0.06 0.04 0.03 0.18 -0.27 -0.10 -0.25 15 1 0.00 0.36 0.21 -0.01 -0.06 -0.16 0.02 -0.16 0.15 16 1 -0.27 -0.02 0.10 0.21 -0.16 0.01 -0.18 0.27 -0.07 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 -- 1501.0788 1501.6275 1510.8641 Red. masses -- 1.0344 1.0347 1.1775 Frc consts -- 1.3732 1.3747 1.5836 IR Inten -- 0.0148 0.0294 0.0141 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 -0.06 0.14 0.04 0.24 4 1 -0.28 0.19 0.00 -0.10 -0.13 -0.11 0.15 0.19 0.15 5 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.06 0.00 0.00 6 1 0.00 0.00 0.36 0.19 0.08 0.00 -0.28 -0.12 0.00 7 1 0.16 -0.19 0.03 -0.09 -0.25 0.19 -0.26 0.08 0.08 8 1 -0.17 0.19 0.03 -0.09 -0.25 -0.19 -0.26 0.08 -0.08 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 0.05 0.03 0.23 0.31 0.10 0.05 0.14 0.04 -0.24 15 1 -0.01 -0.07 -0.23 0.00 0.33 0.07 -0.02 0.14 -0.25 16 1 0.28 -0.19 0.00 -0.11 -0.13 0.11 0.15 0.19 -0.15 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 -- 1530.0777 1531.1368 1532.3983 Red. masses -- 1.0588 1.0585 1.0584 Frc consts -- 1.4604 1.4621 1.4643 IR Inten -- 53.6410 53.7283 53.4355 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 0.26 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 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 6 1 0.10 0.04 0.00 -0.24 -0.10 0.00 0.00 0.00 0.42 7 1 -0.03 -0.10 0.08 0.13 0.28 -0.22 0.23 -0.23 0.03 8 1 -0.03 -0.10 -0.08 0.13 0.28 0.22 -0.23 0.23 0.03 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 0.13 0.05 0.30 0.27 0.09 -0.04 0.20 0.07 0.04 15 1 -0.01 0.03 -0.29 0.00 0.31 0.12 -0.01 0.21 0.04 16 1 0.30 -0.27 0.03 -0.19 -0.08 0.11 -0.08 -0.11 0.09 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 -- 3088.6429 3089.0109 3089.5188 Red. masses -- 1.0303 1.0303 1.0302 Frc consts -- 5.7912 5.7924 5.7939 IR Inten -- 1.0610 1.0561 1.0709 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 -0.04 0.00 0.00 3 1 -0.14 0.39 -0.01 0.10 -0.27 0.01 0.02 -0.05 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 0.02 0.00 0.00 0.04 0.00 0.00 6 1 0.00 0.00 0.00 -0.06 0.19 0.00 -0.14 0.43 0.00 7 1 0.00 0.00 -0.01 -0.06 -0.09 -0.16 -0.14 -0.22 -0.38 8 1 0.00 0.00 -0.01 -0.06 -0.09 0.16 -0.14 -0.22 0.38 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 0.14 -0.38 -0.01 0.10 -0.27 -0.01 0.02 -0.05 0.00 15 1 -0.41 0.01 -0.01 -0.29 0.00 -0.01 -0.04 0.00 0.00 16 1 0.14 0.20 0.32 0.10 0.15 0.24 0.02 0.03 0.04 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 -- 3097.8805 3190.0874 3190.3804 Red. masses -- 1.0325 1.1090 1.1089 Frc consts -- 5.8382 6.6496 6.6503 IR Inten -- 0.0011 0.0003 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.04 -0.05 0.01 -0.05 -0.02 0.03 2 1 0.28 0.00 0.00 -0.32 0.00 0.01 0.43 -0.01 -0.01 3 1 -0.10 0.26 0.00 -0.18 0.50 -0.01 -0.02 0.02 0.00 4 1 -0.10 -0.14 0.22 0.08 0.10 -0.17 0.15 0.23 -0.37 5 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 6 1 -0.09 0.28 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.09 -0.14 -0.24 -0.02 -0.03 -0.05 0.08 0.12 0.20 8 1 -0.09 -0.14 0.24 0.02 0.03 -0.05 -0.08 -0.12 0.21 9 6 -0.01 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 10 1 -0.10 -0.14 -0.25 0.09 0.11 0.20 0.06 0.08 0.14 11 1 0.30 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.10 -0.14 0.25 -0.09 -0.11 0.20 -0.06 -0.08 0.14 13 6 -0.01 -0.01 0.02 -0.04 0.05 0.01 0.05 0.02 0.03 14 1 -0.10 0.26 0.01 0.18 -0.50 -0.01 0.01 -0.02 0.00 15 1 0.28 0.00 0.00 0.32 0.00 0.01 -0.44 0.01 -0.01 16 1 -0.10 -0.14 -0.22 -0.08 -0.10 -0.17 -0.16 -0.23 -0.37 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 -- 3190.3869 3191.2598 3191.7231 Red. masses -- 1.1089 1.1101 1.1099 Frc consts -- 6.6501 6.6610 6.6615 IR Inten -- 0.0027 0.0004 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.02 0.04 -0.03 -0.02 0.01 0.00 2 1 -0.31 0.00 0.01 -0.15 0.01 0.00 0.14 0.00 -0.01 3 1 -0.07 0.21 -0.01 0.09 -0.23 0.00 0.06 -0.16 0.01 4 1 -0.03 -0.05 0.08 -0.14 -0.20 0.32 -0.01 -0.01 0.03 5 6 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.07 6 1 0.12 -0.38 0.00 -0.15 0.47 0.00 0.00 0.00 0.01 7 1 -0.06 -0.09 -0.17 0.08 0.11 0.21 -0.15 -0.23 -0.40 8 1 -0.06 -0.09 0.16 0.08 0.11 -0.21 0.15 0.23 -0.40 9 6 -0.06 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.06 10 1 0.09 0.12 0.23 0.05 0.06 0.12 0.16 0.21 0.38 11 1 0.55 0.01 0.00 0.29 0.01 0.00 0.00 0.00 -0.01 12 1 0.09 0.12 -0.23 0.04 0.06 -0.12 -0.16 -0.21 0.38 13 6 0.03 -0.01 0.01 0.02 0.04 0.03 0.02 -0.01 0.00 14 1 -0.07 0.21 0.01 0.09 -0.24 0.00 -0.06 0.16 0.01 15 1 -0.30 0.00 -0.01 -0.15 0.01 0.00 -0.14 0.00 -0.01 16 1 -0.02 -0.04 -0.06 -0.14 -0.20 -0.33 0.02 0.01 0.03 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 -- 3196.2076 3196.5795 3196.8047 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6738 6.6753 6.6762 IR Inten -- 0.7962 0.7849 0.7926 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 0.31 -0.01 0.00 0.13 -0.01 0.00 3 1 -0.16 0.43 -0.01 -0.03 0.07 0.00 -0.05 0.11 0.00 4 1 0.05 0.05 -0.09 0.13 0.18 -0.30 0.09 0.13 -0.22 5 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 0.06 6 1 -0.13 0.40 0.00 -0.09 0.28 0.00 0.00 0.00 0.01 7 1 0.06 0.09 0.17 0.05 0.07 0.13 -0.14 -0.21 -0.36 8 1 0.06 0.09 -0.17 0.05 0.07 -0.13 0.14 0.21 -0.36 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 -0.19 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 -0.16 0.44 0.01 -0.03 0.07 0.00 0.05 -0.11 0.00 15 1 -0.34 0.00 -0.01 0.31 -0.01 0.00 -0.13 0.01 0.00 16 1 0.05 0.05 0.09 0.13 0.18 0.30 -0.09 -0.13 -0.22 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 -- 390.76863 390.81190 390.88318 X -0.43337 -0.00253 0.90121 Y 0.90121 0.00268 0.43338 Z -0.00352 0.99999 0.00112 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22165 0.22163 0.22158 Rotational constants (GHZ): 4.61844 4.61793 4.61709 Zero-point vibrational energy 430612.4 (Joules/Mol) 102.91883 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 251.21 396.61 406.57 417.23 515.00 (Kelvin) 517.16 650.81 652.82 653.93 1058.65 1350.60 1351.09 1351.96 1545.71 1546.41 1547.08 1699.91 1700.95 1878.17 1878.77 1880.05 2088.02 2091.56 2092.04 2137.27 2138.02 2138.85 2159.71 2160.50 2173.79 2201.44 2202.96 2204.78 4443.86 4444.39 4445.12 4457.15 4589.82 4590.24 4590.25 4591.51 4592.17 4598.62 4599.16 4599.48 Zero-point correction= 0.164012 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.135015 Sum of electronic and zero-point Energies= -214.017261 Sum of electronic and thermal Energies= -214.010563 Sum of electronic and thermal Enthalpies= -214.009619 Sum of electronic and thermal Free Energies= -214.046258 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 24.935 77.114 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.344 18.974 12.696 Vibration 1 0.627 1.874 2.385 Vibration 2 0.677 1.718 1.560 Vibration 3 0.682 1.706 1.518 Vibration 4 0.686 1.692 1.474 Vibration 5 0.733 1.559 1.131 Vibration 6 0.734 1.556 1.125 Vibration 7 0.811 1.356 0.789 Vibration 8 0.812 1.353 0.785 Vibration 9 0.813 1.351 0.782 Q Log10(Q) Ln(Q) Total Bot 0.790220D-62 -62.102252 -142.995720 Total V=0 0.217614D+14 13.337686 30.711157 Vib (Bot) 0.360395D-74 -74.443222 -171.411852 Vib (Bot) 1 0.115245D+01 0.061621 0.141888 Vib (Bot) 2 0.699052D+00 -0.155490 -0.358030 Vib (Bot) 3 0.679444D+00 -0.167846 -0.386480 Vib (Bot) 4 0.659458D+00 -0.180813 -0.416336 Vib (Bot) 5 0.512762D+00 -0.290084 -0.667943 Vib (Bot) 6 0.510116D+00 -0.292331 -0.673117 Vib (Bot) 7 0.378394D+00 -0.422056 -0.971820 Vib (Bot) 8 0.376804D+00 -0.423884 -0.976030 Vib (Bot) 9 0.375923D+00 -0.424902 -0.978372 Vib (V=0) 0.992468D+01 0.996717 2.295025 Vib (V=0) 1 0.175624D+01 0.244583 0.563174 Vib (V=0) 2 0.135946D+01 0.133367 0.307089 Vib (V=0) 3 0.134359D+01 0.128267 0.295345 Vib (V=0) 4 0.132758D+01 0.123060 0.283356 Vib (V=0) 5 0.121619D+01 0.085001 0.195721 Vib (V=0) 6 0.121430D+01 0.084324 0.194164 Vib (V=0) 7 0.112704D+01 0.051940 0.119597 Vib (V=0) 8 0.112608D+01 0.051571 0.118746 Vib (V=0) 9 0.112555D+01 0.051366 0.118275 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874608D+05 4.941814 11.378946 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033185 -0.000046851 -0.000082218 2 1 0.000124334 0.000001863 -0.000005424 3 1 -0.000049382 0.000117756 -0.000004340 4 1 -0.000044187 -0.000063522 0.000098474 5 6 0.000101910 0.000003628 -0.000000174 6 1 -0.000038504 0.000118546 -0.000000333 7 1 -0.000032648 -0.000066322 -0.000103679 8 1 -0.000032808 -0.000065954 0.000104166 9 6 -0.000035996 0.000102838 -0.000000331 10 1 -0.000043734 -0.000055886 -0.000106578 11 1 0.000131609 0.000001501 -0.000000170 12 1 -0.000043585 -0.000055851 0.000106739 13 6 -0.000033134 -0.000047275 0.000082663 14 1 -0.000049715 0.000118143 0.000004440 15 1 0.000124441 0.000001981 0.000005629 16 1 -0.000044119 -0.000063455 -0.000098480 17 7 -0.000001296 -0.000001139 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131609 RMS 0.000067996 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 --- 0.00116 0.00309 0.00323 0.00340 0.01051 Eigenvalues --- 0.01060 0.01684 0.01696 0.01702 0.05286 Eigenvalues --- 0.06345 0.06354 0.06366 0.06825 0.06842 Eigenvalues --- 0.06860 0.07888 0.07893 0.10808 0.10811 Eigenvalues --- 0.10823 0.11195 0.11203 0.11204 0.13239 Eigenvalues --- 0.13247 0.19563 0.19576 0.19583 0.23933 Eigenvalues --- 0.42150 0.42171 0.42186 0.61920 0.67105 Eigenvalues --- 0.67151 0.67154 0.78000 0.78009 0.78012 Eigenvalues --- 0.90710 0.90725 0.90747 0.94203 0.94212 Angle between quadratic step and forces= 58.45 degrees. Linear search not attempted -- first point. TrRot= 0.000064 0.000053 -0.000001 -0.000004 0.000000 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 6.46473 -0.00003 0.00000 0.00008 0.00009 6.46482 Y1 -5.44019 -0.00005 0.00000 0.00001 0.00001 -5.44018 Z1 2.32916 -0.00008 0.00000 0.00002 0.00002 2.32918 X2 8.52441 0.00012 0.00000 0.00043 0.00044 8.52485 Y2 -5.45098 0.00000 0.00000 0.00057 0.00055 -5.45043 Z2 2.31252 -0.00001 0.00000 -0.00033 -0.00033 2.31218 X3 5.76876 -0.00005 0.00000 -0.00061 -0.00057 5.76818 Y3 -3.50157 0.00012 0.00000 0.00015 0.00015 -3.50142 Z3 2.31004 0.00000 0.00000 0.00032 0.00032 2.31036 X4 5.76696 -0.00004 0.00000 0.00046 0.00047 5.76743 Y4 -6.42448 -0.00006 0.00000 -0.00055 -0.00055 -6.42502 Z4 3.99856 0.00010 0.00000 0.00028 0.00028 3.99884 X5 2.66213 0.00010 0.00000 0.00003 0.00003 2.66216 Y5 -6.78424 0.00000 0.00000 0.00007 0.00010 -6.78414 Z5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X6 1.99677 -0.00004 0.00000 -0.00008 -0.00006 1.99671 Y6 -4.83492 0.00012 0.00000 0.00040 0.00044 -4.83448 Z6 0.00035 0.00000 0.00000 -0.00010 -0.00010 0.00025 X7 1.99551 -0.00003 0.00000 0.00000 -0.00001 1.99551 Y7 -7.75832 -0.00007 0.00000 -0.00025 -0.00021 -7.75853 Z7 -1.68800 -0.00010 0.00000 -0.00024 -0.00024 -1.68823 X8 1.99553 -0.00003 0.00000 -0.00001 -0.00001 1.99552 Y8 -7.75891 -0.00007 0.00000 -0.00007 -0.00004 -7.75894 Z8 1.68769 0.00010 0.00000 0.00033 0.00033 1.68802 X9 6.46545 -0.00004 0.00000 -0.00017 -0.00018 6.46526 Y9 -9.47399 0.00010 0.00000 -0.00008 -0.00008 -9.47407 Z9 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 X10 5.76915 -0.00004 0.00000 -0.00045 -0.00048 5.76867 Y10 -10.42775 -0.00006 0.00000 -0.00015 -0.00015 -10.42790 Z10 -1.68802 -0.00011 0.00000 -0.00029 -0.00029 -1.68832 X11 8.52506 0.00013 0.00000 0.00020 0.00018 8.52525 Y11 -9.45248 0.00000 0.00000 -0.00036 -0.00038 -9.45285 Z11 -0.00029 0.00000 0.00000 -0.00005 -0.00005 -0.00034 X12 5.76907 -0.00004 0.00000 -0.00039 -0.00041 5.76866 Y12 -10.42820 -0.00006 0.00000 -0.00014 -0.00014 -10.42834 Z12 1.68706 0.00011 0.00000 0.00030 0.00030 1.68736 X13 6.46471 -0.00003 0.00000 0.00008 0.00010 6.46481 Y13 -5.43960 -0.00005 0.00000 0.00003 0.00003 -5.43957 Z13 -2.32883 0.00008 0.00000 -0.00001 -0.00001 -2.32884 X14 5.76878 -0.00005 0.00000 -0.00063 -0.00060 5.76818 Y14 -3.50098 0.00012 0.00000 0.00016 0.00016 -3.50082 Z14 -2.30920 0.00000 0.00000 -0.00030 -0.00030 -2.30950 X15 8.52439 0.00012 0.00000 0.00043 0.00045 8.52484 Y15 -5.45044 0.00000 0.00000 0.00062 0.00060 -5.44984 Z15 -2.31224 0.00001 0.00000 0.00037 0.00037 -2.31187 X16 5.76689 -0.00004 0.00000 0.00049 0.00050 5.76739 Y16 -6.42345 -0.00006 0.00000 -0.00054 -0.00053 -6.42398 Z16 -3.99847 -0.00010 0.00000 -0.00028 -0.00028 -3.99875 X17 5.51453 0.00000 0.00000 0.00005 0.00005 5.51458 Y17 -6.78475 0.00000 0.00000 0.00002 0.00003 -6.78473 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-2.759911D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 6 minutes 36.5 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 12:27:07 2013.