Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103828/Gau-10160.inp" -scrdir="/home/scan-user-1/run/103828/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10161. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8474767.cx1b/rwf ---------------------------------------------------------------------- # freq ub3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf =conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- NCH34 frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0. -0.00001 0. C 0.94045 0.97245 0.71135 H 1.87976 0.42144 0.86401 H 1.05242 1.83001 0.03218 H 0.44 1.23551 1.65453 C -1.34238 0.6846 -0.25588 H -1.11723 1.55638 -0.88718 H -1.9666 -0.06357 -0.7656 H -1.7296 0.96201 0.73524 C 0.6179 -0.42381 -1.33216 H 1.57319 -0.90564 -1.07818 H -0.10345 -1.117 -1.78861 H 0.74591 0.50298 -1.90999 C -0.21596 -1.23324 0.87669 H -0.65913 -0.86085 1.81165 H -0.89593 -1.88635 0.31073 H 0.78068 -1.67488 1.02119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000004 -0.000007 -0.000001 2 6 0 0.940446 0.972450 0.711354 3 1 0 1.879756 0.421440 0.864009 4 1 0 1.052415 1.830005 0.032176 5 1 0 0.439996 1.235512 1.654527 6 6 0 -1.342376 0.684597 -0.255878 7 1 0 -1.117234 1.556379 -0.887175 8 1 0 -1.966603 -0.063568 -0.765597 9 1 0 -1.729601 0.962011 0.735242 10 6 0 0.617901 -0.423812 -1.332156 11 1 0 1.573193 -0.905635 -1.078184 12 1 0 -0.103453 -1.117004 -1.788614 13 1 0 0.745905 0.502979 -1.909991 14 6 0 -0.215963 -1.233235 0.876686 15 1 0 -0.659130 -0.860854 1.811649 16 1 0 -0.895933 -1.886348 0.310731 17 1 0 0.780675 -1.674876 1.021189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.528445 0.000000 3 H 2.111310 1.099645 0.000000 4 H 2.111295 1.099646 1.833165 0.000000 5 H 2.111296 1.099649 1.833178 1.833167 0.000000 6 C 1.528437 2.495931 3.421335 2.670198 2.670207 7 H 2.111307 2.670265 3.651942 2.372226 2.998028 8 H 2.111324 3.421352 4.205392 3.651921 3.651894 9 H 2.111295 2.670174 3.651884 2.997887 2.372138 10 C 1.528416 2.495900 2.670182 2.670186 3.421298 11 H 2.111300 2.670209 2.372177 2.997972 3.651897 12 H 2.111284 3.421313 3.651895 3.651872 4.205340 13 H 2.111264 2.670150 2.997890 2.372121 3.651845 14 C 1.528421 2.495929 2.670234 3.421318 2.670212 15 H 2.111298 2.670261 2.998040 3.651935 2.372239 16 H 2.111285 3.421332 3.651911 4.205346 3.651918 17 H 2.111273 2.670180 2.372177 3.651874 2.997922 6 7 8 9 10 6 C 0.000000 7 H 1.099649 0.000000 8 H 1.099647 1.833150 0.000000 9 H 1.099646 1.833168 1.833167 0.000000 10 C 2.495923 2.670179 2.670286 3.421316 0.000000 11 H 3.421340 3.651903 3.651978 4.205361 1.099654 12 H 2.670201 2.997886 2.372260 3.651919 1.099646 13 H 2.670205 2.372149 2.998051 3.651862 1.099645 14 C 2.495914 3.421322 2.670198 2.670246 2.495892 15 H 2.670189 3.651921 2.997891 2.372214 3.421304 16 H 2.670228 3.651893 2.372202 2.998060 2.670165 17 H 3.421309 4.205344 3.651911 3.651907 2.670185 11 12 13 14 15 11 H 0.000000 12 H 1.833175 0.000000 13 H 1.833167 1.833163 0.000000 14 C 2.670191 2.670205 3.421286 0.000000 15 H 3.651904 3.651888 4.205326 1.099646 0.000000 16 H 2.997910 2.372164 3.651866 1.099646 1.833158 17 H 2.372169 2.997982 3.651859 1.099643 1.833166 16 17 16 H 0.000000 17 H 1.833163 0.000000 Stoichiometry C4H12N(2) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000004 0.000007 0.000001 2 6 0 0.941932 -0.975980 -0.704522 3 1 0 1.881956 -0.426112 -0.856900 4 1 0 1.051542 -1.830665 -0.021353 5 1 0 0.443997 -1.242837 -1.647959 6 6 0 -1.343448 -0.682804 0.255040 7 1 0 -1.120538 -1.551980 0.890708 8 1 0 -1.968713 0.067864 0.759782 9 1 0 -1.728032 -0.964277 -0.735964 10 6 0 0.614376 0.429217 1.332055 11 1 0 1.570631 0.909455 1.078703 12 1 0 -0.107894 1.124734 1.783500 13 1 0 0.740270 -0.495147 1.914225 14 6 0 -0.212852 1.229566 -0.882581 15 1 0 -0.653585 0.853397 -1.817178 16 1 0 -0.894068 1.885453 -0.321352 17 1 0 0.784419 1.670071 -1.026176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655637 4.5655353 4.5654710 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 22 alpha electrons 21 beta electrons nuclear repulsion energy 211.8289902990 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.08D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=85614310. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -214.247760351 A.U. after 17 cycles NFock= 17 Conv=0.52D-09 -V/T= 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7512 S= 0.5006 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7512, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 22 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 22 NOB= 21 NVA= 113 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=85546237. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.04D-15 1.85D-09 XBig12= 3.53D+02 1.32D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.04D-15 1.85D-09 XBig12= 1.19D+01 1.19D+00. 51 vectors produced by pass 2 Test12= 9.04D-15 1.85D-09 XBig12= 1.70D-01 7.36D-02. 51 vectors produced by pass 3 Test12= 9.04D-15 1.85D-09 XBig12= 1.00D-03 5.89D-03. 51 vectors produced by pass 4 Test12= 9.04D-15 1.85D-09 XBig12= 7.90D-06 3.48D-04. 50 vectors produced by pass 5 Test12= 9.04D-15 1.85D-09 XBig12= 2.90D-08 2.22D-05. 22 vectors produced by pass 6 Test12= 9.04D-15 1.85D-09 XBig12= 6.21D-11 1.27D-06. 4 vectors produced by pass 7 Test12= 9.04D-15 1.85D-09 XBig12= 2.54D-13 5.73D-08. 3 vectors produced by pass 8 Test12= 9.04D-15 1.85D-09 XBig12= 3.63D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 334 with 54 vectors. Isotropic polarizability for W= 0.000000 93.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.42781 -10.21070 -10.21070 -10.21070 -10.21068 Alpha occ. eigenvalues -- -0.97671 -0.71721 -0.71720 -0.71720 -0.60009 Alpha occ. eigenvalues -- -0.49000 -0.48999 -0.48999 -0.42259 -0.42258 Alpha occ. eigenvalues -- -0.38163 -0.38163 -0.38163 -0.37520 -0.37520 Alpha occ. eigenvalues -- -0.37520 -0.00099 Alpha virt. eigenvalues -- 0.10894 0.10894 0.10895 0.11340 0.15234 Alpha virt. eigenvalues -- 0.15234 0.15235 0.16907 0.16908 0.16908 Alpha virt. eigenvalues -- 0.17871 0.17871 0.21817 0.21817 0.21817 Alpha virt. eigenvalues -- 0.48676 0.48677 0.48677 0.48750 0.48750 Alpha virt. eigenvalues -- 0.55204 0.61959 0.61959 0.61959 0.75357 Alpha virt. eigenvalues -- 0.75358 0.75358 0.79948 0.79948 0.79949 Alpha virt. eigenvalues -- 0.85991 0.87038 0.87039 0.87039 0.90898 Alpha virt. eigenvalues -- 0.91473 0.91473 0.91473 0.92474 0.92474 Alpha virt. eigenvalues -- 0.95889 0.95889 0.95889 1.23624 1.23625 Alpha virt. eigenvalues -- 1.48139 1.48140 1.48141 1.51125 1.51126 Alpha virt. eigenvalues -- 1.51126 1.78197 1.81369 1.81370 1.81371 Alpha virt. eigenvalues -- 1.87610 1.87611 1.91518 1.91519 1.91520 Alpha virt. eigenvalues -- 1.99676 1.99677 1.99677 2.02109 2.03114 Alpha virt. eigenvalues -- 2.03115 2.03115 2.07312 2.07312 2.07312 Alpha virt. eigenvalues -- 2.07746 2.07746 2.10918 2.30590 2.30590 Alpha virt. eigenvalues -- 2.30591 2.44215 2.44215 2.44215 2.58630 Alpha virt. eigenvalues -- 2.58631 2.58631 2.59024 2.62838 2.62839 Alpha virt. eigenvalues -- 2.65771 2.65772 2.65772 2.82467 2.82468 Alpha virt. eigenvalues -- 2.82468 2.88478 2.88478 2.91056 2.91056 Alpha virt. eigenvalues -- 2.91057 3.14995 3.23049 3.23049 3.23049 Alpha virt. eigenvalues -- 3.37901 3.37902 3.37902 3.42569 3.42570 Alpha virt. eigenvalues -- 3.42570 3.47396 3.47397 4.14258 4.51220 Alpha virt. eigenvalues -- 4.52523 4.52524 4.52524 Beta occ. eigenvalues -- -14.42532 -10.20870 -10.20870 -10.20870 -10.20868 Beta occ. eigenvalues -- -0.97397 -0.71311 -0.71311 -0.71311 -0.59072 Beta occ. eigenvalues -- -0.48375 -0.48375 -0.48375 -0.42038 -0.42038 Beta occ. eigenvalues -- -0.37956 -0.37956 -0.37956 -0.37006 -0.37006 Beta occ. eigenvalues -- -0.37005 Beta virt. eigenvalues -- 0.05400 0.11761 0.11761 0.11761 0.11806 Beta virt. eigenvalues -- 0.15838 0.15838 0.15838 0.18144 0.18144 Beta virt. eigenvalues -- 0.18263 0.18263 0.18264 0.22204 0.22204 Beta virt. eigenvalues -- 0.22204 0.49114 0.49114 0.49216 0.49217 Beta virt. eigenvalues -- 0.49217 0.55896 0.62316 0.62316 0.62316 Beta virt. eigenvalues -- 0.75637 0.75638 0.75638 0.80020 0.80020 Beta virt. eigenvalues -- 0.80020 0.86678 0.87144 0.87144 0.87144 Beta virt. eigenvalues -- 0.91566 0.91890 0.91890 0.91891 0.92623 Beta virt. eigenvalues -- 0.92623 0.96632 0.96632 0.96632 1.24033 Beta virt. eigenvalues -- 1.24033 1.48343 1.48343 1.48345 1.51711 Beta virt. eigenvalues -- 1.51712 1.51712 1.78446 1.81820 1.81821 Beta virt. eigenvalues -- 1.81822 1.87754 1.87754 1.91687 1.91687 Beta virt. eigenvalues -- 1.91688 1.99835 1.99835 1.99836 2.02212 Beta virt. eigenvalues -- 2.03629 2.03629 2.03630 2.07470 2.07470 Beta virt. eigenvalues -- 2.07471 2.08086 2.08087 2.11585 2.30870 Beta virt. eigenvalues -- 2.30870 2.30870 2.44446 2.44446 2.44446 Beta virt. eigenvalues -- 2.59186 2.59186 2.59187 2.59716 2.62950 Beta virt. eigenvalues -- 2.62950 2.66121 2.66122 2.66122 2.82722 Beta virt. eigenvalues -- 2.82722 2.82723 2.88895 2.88895 2.91480 Beta virt. eigenvalues -- 2.91481 2.91481 3.15272 3.23367 3.23368 Beta virt. eigenvalues -- 3.23368 3.38165 3.38166 3.38166 3.42848 Beta virt. eigenvalues -- 3.42848 3.42849 3.47718 3.47718 4.14539 Beta virt. eigenvalues -- 4.51647 4.52964 4.52965 4.52965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.507430 0.268339 -0.106770 -0.106777 -0.106779 0.268337 2 C 0.268339 5.484941 0.187929 0.187919 0.187911 -0.048074 3 H -0.106770 0.187929 0.701796 0.026781 0.026784 0.008555 4 H -0.106777 0.187919 0.026781 0.701811 0.026785 -0.007998 5 H -0.106779 0.187911 0.026784 0.026785 0.701821 -0.007999 6 C 0.268337 -0.048074 0.008555 -0.007998 -0.007999 5.484934 7 H -0.106773 -0.007996 0.002922 0.031889 0.009881 0.187920 8 H -0.106763 0.008555 0.000564 0.002922 0.002922 0.187937 9 H -0.106779 -0.007999 0.002922 0.009883 0.031896 0.187910 10 C 0.268362 -0.048079 -0.008002 -0.008003 0.008555 -0.048079 11 H -0.106771 -0.007997 0.031891 0.009881 0.002922 0.008556 12 H -0.106771 0.008556 0.002922 0.002922 0.000564 -0.007995 13 H -0.106780 -0.007999 0.009883 0.031895 0.002923 -0.007997 14 C 0.268354 -0.048079 -0.007999 0.008555 -0.007998 -0.048081 15 H -0.106775 -0.007995 0.009880 0.002922 0.031890 -0.007998 16 H -0.106771 0.008556 0.002922 0.000564 0.002922 -0.007995 17 H -0.106777 -0.007997 0.031891 0.002923 0.009882 0.008556 7 8 9 10 11 12 1 N -0.106773 -0.106763 -0.106779 0.268362 -0.106771 -0.106771 2 C -0.007996 0.008555 -0.007999 -0.048079 -0.007997 0.008556 3 H 0.002922 0.000564 0.002922 -0.008002 0.031891 0.002922 4 H 0.031889 0.002922 0.009883 -0.008003 0.009881 0.002922 5 H 0.009881 0.002922 0.031896 0.008555 0.002922 0.000564 6 C 0.187920 0.187937 0.187910 -0.048079 0.008556 -0.007995 7 H 0.701809 0.026779 0.026786 -0.008002 0.002922 0.009882 8 H 0.026779 0.701789 0.026782 -0.007997 0.002922 0.031886 9 H 0.026786 0.026782 0.701819 0.008555 0.000564 0.002922 10 C -0.008002 -0.007997 0.008555 5.484951 0.187911 0.187921 11 H 0.002922 0.002922 0.000564 0.187911 0.701814 0.026782 12 H 0.009882 0.031886 0.002922 0.187921 0.026782 0.701807 13 H 0.031894 0.009879 0.002923 0.187903 0.026785 0.026784 14 C 0.008555 -0.007999 -0.007997 -0.048081 -0.008000 -0.007999 15 H 0.002922 0.009882 0.031892 0.008555 0.002922 0.002922 16 H 0.002922 0.031888 0.009880 -0.008000 0.009882 0.031891 17 H 0.000564 0.002922 0.002922 -0.008000 0.031893 0.009881 13 14 15 16 17 1 N -0.106780 0.268354 -0.106775 -0.106771 -0.106777 2 C -0.007999 -0.048079 -0.007995 0.008556 -0.007997 3 H 0.009883 -0.007999 0.009880 0.002922 0.031891 4 H 0.031895 0.008555 0.002922 0.000564 0.002923 5 H 0.002923 -0.007998 0.031890 0.002922 0.009882 6 C -0.007997 -0.048081 -0.007998 -0.007995 0.008556 7 H 0.031894 0.008555 0.002922 0.002922 0.000564 8 H 0.009879 -0.007999 0.009882 0.031888 0.002922 9 H 0.002923 -0.007997 0.031892 0.009880 0.002922 10 C 0.187903 -0.048081 0.008555 -0.008000 -0.008000 11 H 0.026785 -0.008000 0.002922 0.009882 0.031893 12 H 0.026784 -0.007999 0.002922 0.031891 0.009881 13 H 0.701825 0.008556 0.000565 0.002923 0.002923 14 C 0.008556 5.484948 0.187916 0.187924 0.187915 15 H 0.000565 0.187916 0.701808 0.026782 0.026785 16 H 0.002923 0.187924 0.026782 0.701801 0.026783 17 H 0.002923 0.187915 0.026785 0.026783 0.701810 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.786685 0.010113 -0.072510 -0.072515 -0.072519 0.010113 2 C 0.010113 0.715071 -0.202382 -0.202391 -0.202399 -0.005477 3 H -0.072510 -0.202382 0.145676 0.051350 0.051351 0.004297 4 H -0.072515 -0.202391 0.051350 0.145688 0.051354 -0.004538 5 H -0.072519 -0.202399 0.051351 0.051354 0.145699 -0.004538 6 C 0.010113 -0.005477 0.004297 -0.004538 -0.004538 0.715051 7 H -0.072513 -0.004535 0.002922 0.028032 0.010269 -0.202390 8 H -0.072504 0.004297 0.000829 0.002922 0.002922 -0.202372 9 H -0.072519 -0.004538 0.002923 0.010272 0.028038 -0.202401 10 C 0.010141 -0.005479 -0.004541 -0.004541 0.004297 -0.005480 11 H -0.072510 -0.004535 0.028034 0.010270 0.002923 0.004298 12 H -0.072509 0.004298 0.002922 0.002923 0.000830 -0.004534 13 H -0.072517 -0.004537 0.010272 0.028038 0.002923 -0.004535 14 C 0.010129 -0.005479 -0.004538 0.004297 -0.004538 -0.005480 15 H -0.072514 -0.004535 0.010269 0.002922 0.028033 -0.004537 16 H -0.072510 0.004298 0.002922 0.000830 0.002922 -0.004534 17 H -0.072514 -0.004536 0.028034 0.002923 0.010271 0.004298 7 8 9 10 11 12 1 N -0.072513 -0.072504 -0.072519 0.010141 -0.072510 -0.072509 2 C -0.004535 0.004297 -0.004538 -0.005479 -0.004535 0.004298 3 H 0.002922 0.000829 0.002923 -0.004541 0.028034 0.002922 4 H 0.028032 0.002922 0.010272 -0.004541 0.010270 0.002923 5 H 0.010269 0.002922 0.028038 0.004297 0.002923 0.000830 6 C -0.202390 -0.202372 -0.202401 -0.005480 0.004298 -0.004534 7 H 0.145686 0.051349 0.051354 -0.004541 0.002922 0.010271 8 H 0.051349 0.145664 0.051350 -0.004537 0.002922 0.028029 9 H 0.051354 0.051350 0.145700 0.004297 0.000830 0.002922 10 C -0.004541 -0.004537 0.004297 0.715071 -0.202400 -0.202390 11 H 0.002922 0.002922 0.000830 -0.202400 0.145690 0.051351 12 H 0.010271 0.028029 0.002922 -0.202390 0.051351 0.145680 13 H 0.028037 0.010268 0.002923 -0.202408 0.051354 0.051353 14 C 0.004297 -0.004538 -0.004536 -0.005480 -0.004539 -0.004538 15 H 0.002922 0.010271 0.028034 0.004297 0.002922 0.002922 16 H 0.002922 0.028031 0.010269 -0.004539 0.010271 0.028033 17 H 0.000830 0.002922 0.002923 -0.004539 0.028035 0.010270 13 14 15 16 17 1 N -0.072517 0.010129 -0.072514 -0.072510 -0.072514 2 C -0.004537 -0.005479 -0.004535 0.004298 -0.004536 3 H 0.010272 -0.004538 0.010269 0.002922 0.028034 4 H 0.028038 0.004297 0.002922 0.000830 0.002923 5 H 0.002923 -0.004538 0.028033 0.002922 0.010271 6 C -0.004535 -0.005480 -0.004537 -0.004534 0.004298 7 H 0.028037 0.004297 0.002922 0.002922 0.000830 8 H 0.010268 -0.004538 0.010271 0.028031 0.002922 9 H 0.002923 -0.004536 0.028034 0.010269 0.002923 10 C -0.202408 -0.005480 0.004297 -0.004539 -0.004539 11 H 0.051354 -0.004539 0.002922 0.010271 0.028035 12 H 0.051353 -0.004538 0.002922 0.028033 0.010270 13 H 0.145699 0.004298 0.000830 0.002923 0.002923 14 C 0.004298 0.715054 -0.202395 -0.202386 -0.202396 15 H 0.000830 -0.202395 0.145690 0.051351 0.051353 16 H 0.002923 -0.202386 0.051351 0.145677 0.051351 17 H 0.002923 -0.202396 0.051353 0.051351 0.145690 Mulliken charges and spin densities: 1 2 1 N -0.299536 -0.042973 2 C -0.150491 0.087252 3 H 0.075127 0.057831 4 H 0.075124 0.057835 5 H 0.075118 0.057839 6 C -0.150489 0.087241 7 H 0.075124 0.057835 8 H 0.075130 0.057826 9 H 0.075120 0.057840 10 C -0.150470 0.087228 11 H 0.075119 0.057836 12 H 0.075122 0.057833 13 H 0.075116 0.057841 14 C -0.150492 0.087233 15 H 0.075125 0.057836 16 H 0.075127 0.057832 17 H 0.075123 0.057837 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.299536 -0.042973 2 C 0.074879 0.260756 6 C 0.074886 0.260741 10 C 0.074888 0.260738 14 C 0.074884 0.260737 APT charges: 1 1 N -0.039037 2 C 0.152054 3 H -0.047434 4 H -0.047444 5 H -0.047451 6 C 0.152080 7 H -0.047454 8 H -0.047432 9 H -0.047456 10 C 0.152150 11 H -0.047457 12 H -0.047450 13 H -0.047460 14 C 0.152141 15 H -0.047444 16 H -0.047450 17 H -0.047456 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.039037 2 C 0.009724 6 C 0.009739 10 C 0.009783 14 C 0.009791 Electronic spatial extent (au): = 474.0181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1149 YY= -37.1152 ZZ= -37.1153 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0001 ZZ= -0.0002 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0917 YYY= 0.0464 ZZZ= 0.0897 XYY= 0.0039 XXY= -0.1256 XXZ= 0.0201 XZZ= 0.0870 YZZ= 0.0799 YYZ= -0.1096 XYZ= 0.0979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.7659 YYYY= -229.3218 ZZZZ= -228.8983 XXXY= 0.6925 XXXZ= -0.6652 YYYX= -0.5938 YYYZ= -0.7180 ZZZX= 0.9306 ZZZY= 0.3726 XXYY= -75.9357 XXZZ= -76.3542 YYZZ= -75.7980 XXYZ= 0.3452 YYXZ= -0.2666 ZZXY= -0.0989 N-N= 2.118289902990D+02 E-N=-9.181101174869D+02 KE= 2.122561533650D+02 Exact polarizability: 93.836 0.001 93.834 0.001 0.001 93.834 Approx polarizability: 143.576 0.000 143.575 0.000 0.001 143.574 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.41462 133.96643 47.80255 44.68639 2 C(13) 0.11340 127.48382 45.48940 42.52402 3 H(1) -0.00145 -6.46003 -2.30510 -2.15483 4 H(1) -0.00144 -6.45838 -2.30451 -2.15428 5 H(1) -0.00144 -6.45750 -2.30420 -2.15399 6 C(13) 0.11340 127.48108 45.48842 42.52311 7 H(1) -0.00144 -6.45887 -2.30468 -2.15445 8 H(1) -0.00145 -6.46080 -2.30537 -2.15509 9 H(1) -0.00144 -6.45778 -2.30430 -2.15408 10 C(13) 0.11342 127.50248 45.49606 42.53025 11 H(1) -0.00144 -6.45825 -2.30446 -2.15424 12 H(1) -0.00144 -6.45858 -2.30458 -2.15435 13 H(1) -0.00144 -6.45756 -2.30422 -2.15401 14 C(13) 0.11341 127.49164 45.49218 42.52663 15 H(1) -0.00144 -6.45795 -2.30436 -2.15414 16 H(1) -0.00144 -6.45895 -2.30471 -2.15447 17 H(1) -0.00144 -6.45832 -2.30449 -2.15426 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000002 0.000000 0.000002 2 Atom 0.007902 0.012665 -0.020567 3 Atom -0.005461 0.017271 -0.011810 4 Atom -0.008996 -0.007930 0.016926 5 Atom 0.013364 -0.011092 -0.002272 6 Atom 0.074734 -0.022753 -0.051981 7 Atom 0.010168 -0.004405 -0.005763 8 Atom -0.011194 0.020309 -0.009115 9 Atom -0.009308 -0.012759 0.022066 10 Atom -0.029219 -0.043299 0.072518 11 Atom -0.000389 -0.010995 0.011385 12 Atom 0.016548 -0.006290 -0.010258 13 Atom -0.012119 0.023274 -0.011155 14 Atom -0.053414 0.053397 0.000017 15 Atom -0.010042 0.014976 -0.004934 16 Atom -0.003735 -0.011423 0.015159 17 Atom 0.021164 -0.010937 -0.010227 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000002 0.000003 -0.000001 2 Atom -0.066962 -0.048338 0.050087 3 Atom 0.013106 0.001779 0.006181 4 Atom 0.002667 -0.010721 -0.010475 5 Atom -0.006515 0.015625 -0.002631 6 Atom 0.066815 -0.024951 -0.012682 7 Atom -0.012302 0.012278 -0.008172 8 Atom 0.001627 -0.000228 0.011564 9 Atom 0.001436 -0.008600 -0.001639 10 Atom 0.019203 0.059605 0.041634 11 Atom 0.005521 -0.015853 -0.006302 12 Atom -0.013906 0.006363 -0.001906 13 Atom 0.005730 0.001248 0.002451 14 Atom -0.019058 0.013679 -0.079034 15 Atom 0.009015 0.005189 0.012803 16 Atom -0.001442 -0.016040 0.000604 17 Atom -0.004937 0.008960 -0.002478 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 0.7726 -0.4622 -0.4353 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.4245 0.8859 -0.1872 Bcc 0.0000 0.000 0.000 0.000 0.4721 -0.0402 0.8806 Baa -0.0567 -7.612 -2.716 -2.539 0.5129 -0.1188 0.8502 2 C(13) Bbb -0.0567 -7.611 -2.716 -2.539 0.5977 0.7604 -0.2543 Bcc 0.1134 15.223 5.432 5.078 -0.6163 0.6386 0.4609 Baa -0.0134 -7.138 -2.547 -2.381 0.3314 -0.3207 0.8873 3 H(1) Bbb -0.0110 -5.865 -2.093 -1.957 0.8523 -0.3017 -0.4273 Bcc 0.0244 13.004 4.640 4.338 0.4048 0.8978 0.1733 Baa -0.0134 -7.138 -2.547 -2.381 0.7844 0.4455 0.4315 4 H(1) Bbb -0.0110 -5.866 -2.093 -1.957 -0.5354 0.8376 0.1086 Bcc 0.0244 13.004 4.640 4.338 -0.3130 -0.3162 0.8955 Baa -0.0134 -7.138 -2.547 -2.381 0.4530 0.7662 -0.4558 5 H(1) Bbb -0.0110 -5.866 -2.093 -1.957 -0.3037 0.6133 0.7292 Bcc 0.0244 13.004 4.640 4.338 0.8382 -0.1919 0.5105 Baa -0.0567 -7.611 -2.716 -2.539 0.2620 -0.1600 0.9517 6 C(13) Bbb -0.0567 -7.611 -2.716 -2.539 -0.3985 0.8802 0.2576 Bcc 0.1134 15.221 5.431 5.077 0.8790 0.4468 -0.1668 Baa -0.0134 -7.138 -2.547 -2.381 -0.1312 0.5631 0.8159 7 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6191 0.6894 -0.3762 Bcc 0.0244 13.003 4.640 4.337 0.7743 -0.4557 0.4391 Baa -0.0134 -7.138 -2.547 -2.381 0.3313 -0.3206 0.8874 8 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.9426 0.0715 -0.3261 Bcc 0.0244 13.003 4.640 4.337 0.0411 0.9445 0.3259 Baa -0.0134 -7.138 -2.547 -2.381 -0.4627 0.8837 -0.0714 9 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.8508 0.4652 0.2444 Bcc 0.0244 13.003 4.640 4.337 -0.2492 -0.0523 0.9670 Baa -0.0567 -7.610 -2.716 -2.539 0.1171 0.9283 -0.3530 10 C(13) Bbb -0.0567 -7.610 -2.715 -2.538 0.9081 -0.2439 -0.3403 Bcc 0.1134 15.220 5.431 5.077 0.4020 0.2808 0.8715 Baa -0.0134 -7.138 -2.547 -2.381 -0.4628 0.8836 -0.0714 11 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.6867 0.4082 0.6015 Bcc 0.0244 13.003 4.640 4.337 -0.5606 -0.2293 0.7957 Baa -0.0134 -7.138 -2.547 -2.381 0.4530 0.7662 -0.4558 12 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.0465 0.4903 0.8703 Bcc 0.0244 13.003 4.640 4.337 0.8903 -0.4154 0.1865 Baa -0.0134 -7.138 -2.547 -2.381 0.9156 -0.1175 -0.3845 13 H(1) Bbb -0.0110 -5.865 -2.093 -1.957 0.3700 -0.1277 0.9202 Bcc 0.0244 13.003 4.640 4.337 0.1572 0.9848 0.0735 Baa -0.0567 -7.610 -2.716 -2.539 0.8058 0.4309 0.4061 14 C(13) Bbb -0.0567 -7.610 -2.716 -2.538 -0.5755 0.4088 0.7083 Bcc 0.1134 15.221 5.431 5.077 -0.1392 0.8045 -0.5774 Baa -0.0134 -7.138 -2.547 -2.381 0.9156 -0.1174 -0.3846 15 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.2798 -0.5009 0.8190 Bcc 0.0244 13.003 4.640 4.337 0.2888 0.8575 0.4258 Baa -0.0134 -7.138 -2.547 -2.381 0.7844 0.4455 0.4315 16 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 -0.3714 0.8946 -0.2484 Bcc 0.0244 13.003 4.640 4.337 -0.4967 0.0346 0.8672 Baa -0.0134 -7.138 -2.547 -2.381 -0.1312 0.5630 0.8160 17 H(1) Bbb -0.0110 -5.865 -2.093 -1.956 0.2689 0.8125 -0.5173 Bcc 0.0244 13.003 4.640 4.337 0.9542 -0.1515 0.2580 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.9380 -6.1471 -0.0011 -0.0008 -0.0006 6.4697 Low frequencies --- 309.0700 357.6747 357.9302 Diagonal vibrational polarizability: 19.5785893 19.5694410 19.5744721 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 -- 309.0698 357.6746 357.9296 Red. masses -- 1.0078 1.0353 1.0353 Frc consts -- 0.0567 0.0780 0.0781 IR Inten -- 0.0000 0.0013 0.0007 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.02 -0.02 0.00 3 1 -0.10 0.09 -0.26 -0.04 0.02 -0.10 0.08 -0.13 0.24 4 1 0.23 0.13 0.13 0.05 0.03 -0.01 -0.25 -0.14 -0.11 5 1 -0.13 -0.22 0.13 -0.07 -0.04 0.01 0.10 0.20 -0.12 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 7 1 0.04 -0.16 -0.24 -0.06 0.27 0.39 0.02 -0.08 -0.11 8 1 0.10 -0.09 0.26 -0.15 0.15 -0.40 0.07 -0.03 0.17 9 1 -0.13 0.26 -0.02 0.21 -0.41 0.05 -0.10 0.15 0.02 10 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 0.02 -0.01 11 1 0.13 -0.25 0.02 0.06 -0.10 0.00 -0.11 0.25 -0.05 12 1 0.13 0.22 -0.13 0.07 0.05 -0.03 -0.10 -0.19 0.11 13 1 -0.26 0.03 0.11 -0.07 -0.02 0.02 0.27 -0.01 -0.11 14 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 15 1 0.26 -0.03 -0.11 0.28 0.00 -0.11 0.36 -0.07 -0.16 16 1 -0.23 -0.13 -0.12 -0.24 -0.13 -0.10 -0.30 -0.17 -0.19 17 1 -0.04 0.16 0.23 -0.04 0.19 0.28 -0.04 0.20 0.30 4 5 6 A A A Frequencies -- 358.3677 374.9404 375.0023 Red. masses -- 1.0351 2.3766 2.3792 Frc consts -- 0.0783 0.1968 0.1971 IR Inten -- 0.0001 0.0009 0.0004 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.13 0.06 0.10 -0.04 -0.12 0.12 3 1 0.14 -0.10 0.36 0.09 0.17 0.20 0.03 -0.24 0.10 4 1 -0.30 -0.17 -0.19 0.15 0.09 0.14 -0.17 -0.05 0.25 5 1 0.19 0.32 -0.19 0.29 -0.04 0.05 0.00 -0.20 0.13 6 6 0.01 -0.02 0.02 -0.08 0.15 -0.04 -0.01 -0.05 -0.17 7 1 0.04 -0.02 0.01 -0.27 0.12 -0.02 -0.07 -0.10 -0.21 8 1 0.01 -0.03 0.03 0.02 0.27 -0.08 -0.11 -0.13 -0.20 9 1 0.00 -0.02 0.02 -0.07 0.20 -0.06 0.16 0.02 -0.26 10 6 0.01 0.01 -0.01 0.11 -0.14 0.00 0.12 0.09 -0.09 11 1 0.19 -0.35 0.01 0.12 -0.18 -0.03 0.09 0.07 -0.28 12 1 0.19 0.33 -0.19 0.21 -0.15 0.16 0.19 0.14 -0.06 13 1 -0.36 0.07 0.16 0.09 -0.23 -0.13 0.21 0.16 0.00 14 6 -0.03 -0.01 0.00 -0.16 -0.07 -0.05 -0.08 0.08 0.13 15 1 -0.04 -0.02 0.01 -0.16 -0.21 0.00 -0.12 0.21 0.11 16 1 -0.03 -0.01 0.01 -0.22 -0.12 -0.06 -0.08 -0.04 0.29 17 1 -0.04 0.01 -0.02 -0.24 0.07 -0.16 -0.12 0.16 0.13 7 8 9 A A A Frequencies -- 474.8838 475.3024 475.6585 Red. masses -- 2.4125 2.4165 2.4201 Frc consts -- 0.3205 0.3217 0.3226 IR Inten -- 3.5610 3.4788 3.4111 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 -0.05 -0.09 0.04 0.10 -0.10 0.10 -0.09 -0.06 2 6 0.11 0.03 0.07 -0.03 -0.10 0.09 0.12 -0.13 -0.10 3 1 0.04 0.20 0.22 0.07 -0.29 0.05 0.11 -0.12 -0.10 4 1 0.13 0.10 0.16 -0.23 0.02 0.28 0.11 -0.13 -0.10 5 1 0.35 -0.12 0.00 0.00 -0.21 0.10 0.08 -0.10 -0.09 6 6 -0.10 -0.05 0.12 0.16 0.00 0.05 0.02 0.14 0.03 7 1 0.03 0.01 0.16 0.37 0.06 0.06 -0.15 0.14 0.09 8 1 0.00 0.00 0.17 0.12 -0.07 0.11 0.22 0.33 0.02 9 1 -0.28 -0.14 0.22 0.04 -0.10 0.14 -0.12 0.15 0.09 10 6 -0.03 -0.04 -0.19 -0.07 -0.12 0.01 -0.12 0.06 -0.02 11 1 -0.04 -0.06 -0.28 -0.01 -0.12 0.25 -0.13 0.15 0.12 12 1 0.04 -0.01 -0.12 -0.09 -0.18 0.07 -0.31 0.03 -0.25 13 1 0.02 -0.01 -0.15 -0.20 -0.26 -0.17 -0.13 0.15 0.12 14 6 0.08 0.09 0.05 -0.08 0.15 -0.09 -0.07 -0.01 0.13 15 1 0.10 0.35 -0.06 -0.11 0.13 -0.07 -0.14 0.12 0.11 16 1 0.15 0.10 0.12 -0.10 0.06 0.00 -0.09 -0.20 0.33 17 1 0.18 -0.05 0.22 -0.12 0.23 -0.13 -0.15 0.14 0.08 10 11 12 A A A Frequencies -- 620.0088 692.1152 692.4248 Red. masses -- 4.2104 3.1230 3.1194 Frc consts -- 0.9536 0.8814 0.8812 IR Inten -- 0.0001 167.4778 167.4976 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.20 0.14 0.03 0.01 -0.07 0.24 2 6 -0.17 0.17 0.12 0.03 0.05 0.02 0.06 -0.07 0.02 3 1 -0.14 0.16 0.11 0.17 -0.34 -0.20 -0.03 0.09 -0.03 4 1 -0.15 0.15 0.12 -0.14 0.04 0.06 0.23 -0.21 -0.25 5 1 -0.15 0.15 0.11 -0.24 0.14 0.10 -0.24 0.22 0.05 6 6 0.24 0.12 -0.04 -0.24 -0.11 0.06 0.08 0.02 0.04 7 1 0.22 0.10 -0.04 0.00 -0.07 0.03 -0.31 -0.09 -0.03 8 1 0.21 0.12 -0.04 -0.13 -0.02 0.03 -0.07 -0.04 -0.06 9 1 0.21 0.11 -0.05 0.08 0.02 -0.12 0.33 0.18 -0.15 10 6 -0.11 -0.08 -0.24 -0.03 -0.02 -0.17 -0.11 -0.09 -0.18 11 1 -0.09 -0.07 -0.22 0.03 0.04 0.35 -0.11 -0.05 -0.21 12 1 -0.10 -0.06 -0.21 -0.07 -0.08 -0.10 0.06 -0.01 -0.05 13 1 -0.10 -0.08 -0.21 -0.13 -0.07 -0.18 0.10 0.17 0.14 14 6 0.04 -0.22 0.16 0.06 -0.04 0.06 -0.03 0.20 -0.10 15 1 0.03 -0.20 0.13 -0.01 -0.28 0.16 0.00 -0.25 0.03 16 1 0.03 -0.19 0.15 -0.04 -0.09 0.02 -0.05 0.19 -0.15 17 1 0.04 -0.19 0.14 -0.17 0.27 -0.24 0.06 0.01 -0.05 13 14 15 A A A Frequencies -- 692.6174 1040.4326 1040.8583 Red. masses -- 3.1159 1.1717 1.1718 Frc consts -- 0.8807 0.7473 0.7480 IR Inten -- 167.5971 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 0.19 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.17 -0.17 -0.14 -0.01 0.00 -0.01 0.06 0.03 0.04 3 1 0.09 -0.01 -0.02 -0.01 0.02 0.03 0.16 -0.27 -0.25 4 1 -0.06 -0.01 0.12 -0.01 0.03 0.03 -0.09 -0.08 -0.08 5 1 0.01 -0.07 -0.08 0.05 -0.04 -0.02 -0.33 0.21 0.16 6 6 0.03 0.08 0.00 0.02 -0.02 0.07 0.02 -0.05 -0.03 7 1 0.29 0.07 -0.05 -0.36 -0.17 -0.04 -0.17 0.01 0.10 8 1 -0.31 -0.28 0.03 -0.07 0.03 -0.12 0.32 0.22 -0.03 9 1 0.13 0.00 -0.03 0.32 0.23 -0.14 -0.24 -0.01 0.07 10 6 -0.06 0.03 -0.04 0.04 0.05 -0.03 -0.05 0.04 0.01 11 1 -0.01 -0.08 -0.12 0.13 0.04 0.40 -0.01 -0.14 -0.20 12 1 0.25 0.03 0.34 -0.09 -0.11 0.01 0.23 0.08 0.35 13 1 -0.07 -0.14 -0.25 -0.21 -0.14 -0.25 0.02 -0.10 -0.20 14 6 -0.01 -0.11 0.13 -0.06 -0.03 -0.02 -0.02 -0.02 -0.02 15 1 0.07 -0.15 0.09 0.04 0.30 -0.18 0.00 0.18 -0.10 16 1 0.03 0.22 -0.29 0.10 0.08 0.03 0.05 0.00 0.05 17 1 0.04 -0.18 0.07 0.11 -0.26 0.27 0.05 -0.10 0.13 16 17 18 A A A Frequencies -- 1041.0509 1122.7233 1122.8685 Red. masses -- 1.1718 1.2685 1.2684 Frc consts -- 0.7482 0.9421 0.9422 IR Inten -- 0.0001 0.0010 0.0013 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.05 -0.06 0.03 -0.02 0.07 0.05 0.06 -0.01 3 1 0.17 -0.24 -0.02 0.00 -0.01 -0.09 0.20 -0.30 -0.17 4 1 -0.30 0.24 0.27 0.16 -0.19 -0.21 -0.19 0.10 0.11 5 1 0.09 -0.22 -0.01 -0.25 0.25 0.11 -0.15 0.05 0.08 6 6 0.02 -0.04 0.00 -0.03 0.03 -0.06 -0.02 0.06 0.04 7 1 -0.22 -0.04 0.06 0.34 0.14 0.00 0.16 0.01 -0.07 8 1 0.21 0.17 -0.05 -0.01 -0.05 0.07 -0.32 -0.22 0.03 9 1 -0.08 0.05 0.01 -0.25 -0.17 0.11 0.23 0.04 -0.07 10 6 0.01 -0.04 0.01 0.07 -0.02 -0.03 -0.01 -0.07 0.03 11 1 -0.05 0.06 -0.05 0.07 0.11 0.30 -0.09 0.00 -0.22 12 1 -0.08 0.00 -0.19 -0.20 -0.09 -0.29 -0.05 0.02 -0.17 13 1 0.07 0.11 0.21 -0.05 0.03 0.06 0.16 0.17 0.32 14 6 -0.04 0.03 0.05 -0.07 0.00 0.02 -0.02 -0.05 -0.06 15 1 0.13 -0.24 0.07 0.07 0.03 -0.05 -0.04 0.35 -0.17 16 1 -0.02 0.34 -0.33 0.02 0.25 -0.20 0.06 -0.14 0.18 17 1 0.08 -0.24 0.02 0.11 -0.29 0.18 0.04 -0.08 0.15 19 20 21 A A A Frequencies -- 1216.6931 1216.8028 1216.9244 Red. masses -- 1.1027 1.1030 1.1032 Frc consts -- 0.9618 0.9622 0.9626 IR Inten -- 228.5041 228.0035 227.1337 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 2 6 -0.03 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.05 -0.03 3 1 -0.03 -0.01 0.01 0.00 -0.02 -0.01 -0.16 0.42 0.21 4 1 0.16 -0.11 -0.17 -0.07 0.07 0.07 -0.24 0.14 0.30 5 1 0.18 -0.13 -0.04 0.14 -0.12 -0.05 -0.33 0.22 0.05 6 6 -0.06 -0.03 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.01 7 1 0.45 0.07 0.03 0.19 0.06 -0.01 -0.07 -0.02 0.01 8 1 0.31 0.34 0.00 0.02 0.02 0.00 0.15 0.11 -0.02 9 1 0.37 0.17 -0.25 -0.10 -0.05 0.03 -0.07 -0.03 0.03 10 6 -0.03 -0.02 0.00 -0.03 0.00 -0.05 0.00 -0.03 -0.03 11 1 -0.03 -0.02 -0.05 0.04 0.05 0.41 0.02 0.04 0.26 12 1 0.12 0.02 0.16 0.29 0.03 0.33 0.08 -0.01 0.06 13 1 0.08 0.11 0.15 0.10 0.19 0.18 0.13 0.20 0.26 14 6 -0.02 -0.03 0.02 -0.02 0.03 -0.04 0.01 -0.04 0.00 15 1 0.00 0.24 -0.08 -0.01 -0.27 0.05 -0.01 0.31 -0.11 16 1 0.02 0.17 -0.21 -0.04 -0.25 0.33 0.03 0.02 -0.06 17 1 -0.04 0.00 -0.01 0.21 -0.30 0.24 -0.11 0.16 -0.13 22 23 24 A A A Frequencies -- 1275.6974 1275.7431 1275.8023 Red. masses -- 1.9586 1.9583 1.9561 Frc consts -- 1.8779 1.8778 1.8759 IR Inten -- 179.6444 179.9850 180.7095 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 0.08 -0.05 0.08 -0.05 0.21 -0.06 0.21 0.08 2 6 -0.06 -0.05 0.01 -0.03 0.02 -0.08 -0.01 -0.04 0.00 3 1 -0.22 0.35 0.20 0.04 -0.04 0.13 -0.02 -0.04 -0.02 4 1 0.14 -0.01 0.01 -0.13 0.21 0.21 0.24 -0.12 -0.19 5 1 0.09 0.04 -0.09 0.23 -0.28 -0.09 0.23 -0.11 -0.08 6 6 -0.02 0.00 0.01 -0.03 0.02 -0.08 0.03 -0.08 -0.03 7 1 -0.21 -0.05 -0.02 0.29 0.16 0.04 -0.25 -0.01 0.12 8 1 -0.20 -0.18 0.00 0.07 -0.03 0.13 0.30 0.21 -0.05 9 1 -0.15 -0.08 0.10 -0.28 -0.21 0.12 -0.22 0.04 0.05 10 6 -0.07 -0.03 0.04 -0.01 0.04 -0.03 0.04 -0.07 0.00 11 1 -0.11 -0.10 -0.41 0.04 -0.06 -0.09 -0.07 0.11 -0.10 12 1 0.13 0.13 0.09 -0.11 -0.05 -0.04 -0.20 -0.02 -0.37 13 1 0.16 0.02 0.04 -0.16 -0.20 -0.30 0.02 0.08 0.20 14 6 -0.08 -0.02 0.01 -0.02 -0.02 -0.05 0.02 -0.05 -0.05 15 1 0.11 0.05 -0.10 -0.02 0.39 -0.17 -0.09 0.11 -0.05 16 1 0.07 0.18 -0.05 0.08 0.05 -0.01 0.04 -0.28 0.32 17 1 0.14 -0.34 0.24 -0.06 0.08 0.04 0.04 0.00 0.15 25 26 27 A A A Frequencies -- 1385.3144 1391.1665 1391.4203 Red. masses -- 1.1720 1.0631 1.0627 Frc consts -- 1.3251 1.2122 1.2123 IR Inten -- 0.0767 24.9455 24.8541 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 -0.02 0.02 2 6 0.04 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.03 0.02 3 1 -0.09 0.24 0.13 0.02 -0.02 0.00 -0.09 -0.02 -0.33 4 1 -0.17 0.11 0.21 0.02 -0.02 -0.03 0.01 0.09 0.20 5 1 -0.24 0.16 0.04 0.01 -0.03 0.00 0.24 0.33 -0.20 6 6 -0.05 -0.03 0.01 -0.02 0.03 0.02 0.01 -0.02 0.02 7 1 0.28 0.06 0.03 -0.01 -0.20 -0.32 0.16 -0.04 -0.04 8 1 0.19 0.20 0.01 0.11 0.16 0.03 -0.10 0.09 -0.29 9 1 0.22 0.12 -0.15 0.15 -0.36 0.07 -0.14 0.20 0.03 10 6 0.03 0.02 0.05 -0.03 0.02 0.01 -0.02 -0.03 0.02 11 1 -0.03 -0.02 -0.29 0.17 -0.35 0.08 -0.13 0.21 0.11 12 1 -0.19 -0.02 -0.21 -0.16 0.00 -0.11 0.20 0.34 -0.21 13 1 -0.12 -0.17 -0.19 0.35 0.01 -0.11 0.14 -0.15 -0.17 14 6 -0.01 0.05 -0.04 -0.02 0.02 0.02 -0.02 0.00 0.00 15 1 -0.02 -0.28 0.09 0.35 0.01 -0.14 0.19 0.00 -0.10 16 1 -0.02 -0.17 0.22 -0.04 -0.10 0.16 0.09 0.06 0.09 17 1 0.14 -0.18 0.18 0.01 -0.19 -0.33 -0.05 0.02 -0.13 28 29 30 A A A Frequencies -- 1391.5180 1404.5963 1404.6297 Red. masses -- 1.0628 1.0587 1.0586 Frc consts -- 1.2124 1.2306 1.2306 IR Inten -- 24.7532 0.0010 0.0014 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.01 0.02 0.03 0.02 0.01 0.00 -0.02 0.03 3 1 -0.12 0.22 -0.25 -0.06 0.16 -0.07 -0.11 0.07 -0.34 4 1 -0.38 -0.19 -0.15 -0.28 -0.17 -0.18 -0.12 0.00 0.08 5 1 0.10 -0.17 0.06 -0.02 -0.24 0.11 0.21 0.18 -0.13 6 6 0.01 0.00 0.03 -0.02 0.03 0.00 -0.01 0.00 -0.03 7 1 0.10 -0.16 -0.19 -0.07 -0.14 -0.21 -0.12 0.17 0.23 8 1 -0.11 0.13 -0.29 0.12 0.06 0.13 0.09 -0.16 0.31 9 1 -0.14 0.02 0.10 0.16 -0.34 0.04 0.12 -0.01 -0.09 10 6 0.01 0.00 -0.01 0.01 -0.03 0.01 0.03 0.01 -0.02 11 1 -0.04 0.06 -0.11 -0.18 0.34 -0.01 -0.02 0.05 -0.14 12 1 -0.03 -0.09 0.05 0.19 0.18 -0.04 -0.07 -0.24 0.19 13 1 -0.18 0.01 0.04 -0.17 -0.08 -0.02 -0.31 0.08 0.17 14 6 0.03 0.02 0.02 -0.02 -0.02 -0.02 -0.02 0.01 0.02 15 1 -0.16 0.18 0.06 0.11 -0.14 -0.04 0.33 0.01 -0.14 16 1 -0.35 -0.20 -0.18 0.30 0.18 0.14 0.02 -0.04 0.14 17 1 0.13 -0.22 -0.15 -0.10 0.20 0.14 -0.02 -0.12 -0.29 31 32 33 A A A Frequencies -- 1450.5492 1450.6758 1450.7087 Red. masses -- 1.0540 1.0541 1.0540 Frc consts -- 1.3067 1.3069 1.3070 IR Inten -- 0.0009 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 3 1 0.02 0.10 0.23 -0.04 0.08 -0.07 0.15 -0.19 0.34 4 1 -0.12 -0.16 -0.24 -0.13 -0.07 -0.06 0.33 0.12 0.05 5 1 -0.19 -0.36 0.20 0.03 -0.07 0.02 -0.19 0.04 0.04 6 6 0.02 -0.03 -0.01 -0.01 0.00 -0.04 0.00 0.01 0.01 7 1 0.10 0.17 0.25 -0.18 0.17 0.25 -0.01 -0.08 -0.12 8 1 -0.15 -0.10 -0.12 0.11 -0.18 0.39 0.04 0.05 0.00 9 1 -0.17 0.39 -0.06 0.19 -0.04 -0.11 0.03 -0.12 0.03 10 6 -0.01 0.00 0.00 -0.03 -0.02 0.02 0.02 -0.03 0.00 11 1 0.00 0.00 0.04 -0.04 0.09 0.18 -0.21 0.40 -0.07 12 1 0.02 0.06 -0.05 0.15 0.33 -0.24 0.20 0.11 0.06 13 1 0.07 -0.02 -0.05 0.27 -0.13 -0.21 -0.32 -0.07 0.02 14 6 -0.03 0.01 0.02 0.03 0.01 0.01 0.00 0.02 0.03 15 1 0.36 -0.03 -0.16 -0.18 0.15 0.05 0.12 0.13 -0.07 16 1 0.10 -0.01 0.20 -0.28 -0.15 -0.16 -0.21 -0.17 0.00 17 1 -0.05 -0.05 -0.26 0.10 -0.17 -0.05 0.07 -0.22 -0.28 34 35 36 A A A Frequencies -- 2898.2510 2898.2774 2898.4240 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.1129 5.1130 5.1136 IR Inten -- 250.0112 250.0860 249.7194 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 0.02 0.02 3 1 0.03 0.02 -0.01 -0.09 -0.04 0.02 0.43 0.22 -0.08 4 1 -0.02 0.07 -0.05 0.01 -0.06 0.03 0.07 -0.39 0.28 5 1 -0.04 -0.03 -0.11 -0.04 -0.03 -0.08 -0.19 -0.13 -0.42 6 6 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.02 0.00 7 1 0.00 0.04 -0.03 -0.06 0.37 -0.27 -0.03 0.16 -0.11 8 1 -0.04 0.04 0.02 0.31 -0.31 -0.23 0.02 -0.02 -0.01 9 1 -0.07 -0.04 -0.13 0.17 0.12 0.38 0.08 0.06 0.18 10 6 -0.01 -0.02 -0.02 0.00 0.00 -0.02 0.02 0.00 0.01 11 1 0.35 0.18 -0.06 0.16 0.08 -0.03 -0.22 -0.11 0.04 12 1 -0.24 0.25 0.18 -0.19 0.19 0.14 0.06 -0.05 -0.04 13 1 0.04 -0.22 0.15 0.04 -0.27 0.20 -0.04 0.20 -0.14 14 6 0.00 0.03 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.02 15 1 0.15 0.11 0.33 -0.10 -0.07 -0.22 0.08 0.06 0.19 16 1 0.28 -0.30 -0.21 -0.12 0.12 0.08 0.02 -0.02 -0.02 17 1 -0.40 -0.21 0.07 0.06 0.02 -0.01 -0.17 -0.09 0.04 37 38 39 A A A Frequencies -- 2922.2749 2984.8782 2984.8919 Red. masses -- 1.0232 1.1028 1.1028 Frc consts -- 5.1484 5.7889 5.7889 IR Inten -- 0.0020 0.0118 0.0303 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 -0.02 0.01 -0.04 -0.03 -0.03 0.01 3 1 -0.25 -0.13 0.05 0.08 0.04 -0.02 0.35 0.17 -0.07 4 1 -0.04 0.23 -0.17 0.04 -0.24 0.17 -0.04 0.22 -0.16 5 1 0.12 0.08 0.25 0.15 0.11 0.34 0.05 0.03 0.10 6 6 -0.02 -0.01 0.00 0.02 -0.02 0.04 0.01 -0.03 -0.03 7 1 -0.04 0.23 -0.17 -0.05 0.31 -0.23 -0.02 0.09 -0.06 8 1 0.17 -0.19 -0.13 -0.06 0.06 0.04 -0.24 0.25 0.18 9 1 0.11 0.08 0.25 -0.12 -0.08 -0.26 0.11 0.08 0.24 10 6 0.01 0.01 0.02 -0.04 0.02 0.01 0.01 0.04 -0.02 11 1 -0.25 -0.13 0.05 0.26 0.13 -0.05 -0.25 -0.13 0.05 12 1 0.18 -0.18 -0.13 0.24 -0.25 -0.18 0.07 -0.07 -0.05 13 1 -0.04 0.23 -0.16 0.01 -0.07 0.05 0.06 -0.32 0.23 14 6 0.00 0.02 -0.01 0.05 0.00 -0.01 0.01 0.03 0.04 15 1 0.12 0.09 0.25 -0.04 -0.03 -0.08 -0.16 -0.11 -0.34 16 1 0.18 -0.18 -0.14 -0.18 0.19 0.14 0.17 -0.18 -0.13 17 1 -0.26 -0.13 0.05 -0.34 -0.17 0.07 -0.10 -0.05 0.02 40 41 42 A A A Frequencies -- 2991.6389 2991.6844 2991.7194 Red. masses -- 1.1000 1.1000 1.1000 Frc consts -- 5.8007 5.8008 5.8009 IR Inten -- 494.8683 494.8910 495.1182 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.02 -0.03 -0.01 -0.04 0.04 0.01 0.00 -0.01 3 1 0.34 0.16 -0.06 0.25 0.12 -0.05 -0.15 -0.07 0.03 4 1 0.02 -0.05 0.04 -0.07 0.40 -0.28 -0.01 0.05 -0.03 5 1 0.18 0.13 0.39 -0.06 -0.04 -0.14 0.06 0.04 0.13 6 6 -0.02 -0.01 -0.03 0.01 -0.03 0.03 0.02 -0.04 -0.03 7 1 0.01 -0.08 0.06 -0.06 0.38 -0.27 -0.02 0.10 -0.07 8 1 -0.02 0.02 0.02 -0.06 0.06 0.04 -0.31 0.31 0.23 9 1 0.17 0.12 0.36 -0.07 -0.04 -0.15 0.08 0.07 0.18 10 6 -0.03 -0.01 0.00 -0.01 -0.05 0.02 0.04 -0.03 -0.02 11 1 0.30 0.15 -0.05 0.25 0.13 -0.04 -0.20 -0.10 0.03 12 1 0.03 -0.02 -0.02 -0.05 0.06 0.04 -0.30 0.31 0.23 13 1 0.01 -0.03 0.02 -0.07 0.38 -0.28 -0.02 0.10 -0.07 14 6 -0.04 -0.02 -0.03 -0.01 -0.01 0.01 0.03 -0.02 -0.04 15 1 0.18 0.12 0.38 -0.04 -0.03 -0.10 0.08 0.06 0.18 16 1 0.00 0.01 0.01 -0.01 0.02 0.01 -0.31 0.32 0.22 17 1 0.33 0.18 -0.06 0.20 0.11 -0.04 -0.19 -0.10 0.04 43 44 45 A A A Frequencies -- 3041.1891 3041.3818 3041.4365 Red. masses -- 1.1043 1.1043 1.1043 Frc consts -- 6.0177 6.0184 6.0186 IR Inten -- 0.0001 0.0003 0.0008 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.04 -0.02 -0.04 0.03 3 1 -0.03 -0.02 0.00 0.27 0.15 -0.05 0.34 0.18 -0.06 4 1 0.00 0.00 0.00 0.02 -0.14 0.11 -0.06 0.37 -0.28 5 1 -0.01 -0.01 -0.03 0.21 0.13 0.43 -0.03 -0.02 -0.07 6 6 -0.02 0.01 -0.05 -0.01 0.03 0.03 -0.02 0.04 0.01 7 1 0.06 -0.32 0.23 0.01 -0.06 0.04 0.05 -0.24 0.17 8 1 -0.02 0.02 0.01 0.19 -0.20 -0.14 0.23 -0.25 -0.18 9 1 0.16 0.12 0.38 -0.09 -0.06 -0.21 -0.04 -0.02 -0.08 10 6 -0.03 -0.04 0.03 0.04 -0.03 -0.01 0.00 0.02 -0.01 11 1 0.37 0.19 -0.08 -0.21 -0.11 0.05 -0.08 -0.04 0.02 12 1 0.02 -0.02 -0.01 -0.31 0.31 0.22 0.05 -0.05 -0.03 13 1 -0.05 0.32 -0.22 -0.03 0.21 -0.14 0.02 -0.14 0.09 14 6 0.04 0.02 0.02 0.00 0.02 0.02 0.04 -0.02 -0.03 15 1 -0.16 -0.12 -0.34 -0.10 -0.08 -0.22 0.07 0.05 0.14 16 1 0.00 0.00 0.00 0.11 -0.11 -0.09 -0.29 0.29 0.22 17 1 -0.35 -0.17 0.06 -0.06 -0.03 0.01 -0.26 -0.13 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.29428 395.29673 395.30231 X 0.99658 0.08248 0.00422 Y -0.08236 0.99632 -0.02368 Z -0.00616 0.02325 0.99971 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21911 0.21911 0.21911 Rotational constants (GHZ): 4.56556 4.56554 4.56547 Zero-point vibrational energy 403788.8 (Joules/Mol) 96.50784 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 444.68 514.61 514.98 515.61 539.45 (Kelvin) 539.54 683.25 683.85 684.37 892.05 995.80 996.24 996.52 1496.95 1497.56 1497.84 1615.35 1615.56 1750.55 1750.71 1750.88 1835.44 1835.51 1835.59 1993.16 2001.58 2001.94 2002.08 2020.90 2020.95 2087.01 2087.20 2087.24 4169.93 4169.97 4170.18 4204.50 4294.57 4294.59 4304.30 4304.36 4304.41 4375.59 4375.86 4375.94 Zero-point correction= 0.153795 (Hartree/Particle) Thermal correction to Energy= 0.160277 Thermal correction to Enthalpy= 0.161221 Thermal correction to Gibbs Free Energy= 0.124659 Sum of electronic and zero-point Energies= -214.093965 Sum of electronic and thermal Energies= -214.087484 Sum of electronic and thermal Enthalpies= -214.086540 Sum of electronic and thermal Free Energies= -214.123101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.575 26.283 76.950 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.627 Vibrational 98.798 20.321 11.121 Vibration 1 0.698 1.656 1.367 Vibration 2 0.733 1.559 1.132 Vibration 3 0.733 1.559 1.131 Vibration 4 0.733 1.558 1.129 Vibration 5 0.746 1.523 1.060 Vibration 6 0.746 1.523 1.059 Vibration 7 0.832 1.306 0.724 Vibration 8 0.832 1.305 0.723 Vibration 9 0.832 1.304 0.722 Vibration 10 0.980 0.990 0.416 Q Log10(Q) Ln(Q) Total Bot 0.457993D-57 -57.339141 -132.028252 Total V=0 0.252066D+14 13.401514 30.858127 Vib (Bot) 0.102669D-69 -69.988560 -161.154616 Vib (Bot) 1 0.612143D+00 -0.213147 -0.490790 Vib (Bot) 2 0.513243D+00 -0.289677 -0.667007 Vib (Bot) 3 0.512790D+00 -0.290060 -0.667888 Vib (Bot) 4 0.512015D+00 -0.290717 -0.669402 Vib (Bot) 5 0.483924D+00 -0.315223 -0.725828 Vib (Bot) 6 0.483823D+00 -0.315313 -0.726036 Vib (Bot) 7 0.353726D+00 -0.451333 -1.039233 Vib (Bot) 8 0.353289D+00 -0.451870 -1.040470 Vib (Bot) 9 0.352917D+00 -0.452327 -1.041522 Vib (Bot) 10 0.235867D+00 -0.627333 -1.444489 Vib (V=0) 0.565061D+01 0.752095 1.731764 Vib (V=0) 1 0.129039D+01 0.110722 0.254946 Vib (V=0) 2 0.121653D+01 0.085123 0.196004 Vib (V=0) 3 0.121621D+01 0.085008 0.195738 Vib (V=0) 4 0.121565D+01 0.084810 0.195281 Vib (V=0) 5 0.119583D+01 0.077670 0.178842 Vib (V=0) 6 0.119576D+01 0.077645 0.178784 Vib (V=0) 7 0.111247D+01 0.046289 0.106585 Vib (V=0) 8 0.111222D+01 0.046191 0.106358 Vib (V=0) 9 0.111201D+01 0.046107 0.106165 Vib (V=0) 10 0.105284D+01 0.022363 0.051492 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.889678D+05 4.949233 11.396030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005483 0.000012640 -0.000015266 2 6 -0.000004303 0.000002430 0.000003769 3 1 0.000000702 0.000000413 0.000001967 4 1 0.000000238 -0.000001564 -0.000001123 5 1 0.000003240 0.000000152 0.000000358 6 6 -0.000000334 -0.000004277 -0.000004235 7 1 -0.000001272 0.000002799 0.000002597 8 1 0.000003205 0.000001113 -0.000001761 9 1 0.000001332 -0.000006105 0.000000000 10 6 -0.000000326 -0.000002865 0.000001710 11 1 -0.000004809 -0.000000507 0.000004794 12 1 0.000000129 -0.000002294 0.000002660 13 1 0.000000058 0.000001174 -0.000005283 14 6 -0.000005299 -0.000009393 0.000007952 15 1 -0.000002129 0.000007886 0.000001047 16 1 0.000001087 -0.000001214 -0.000002505 17 1 0.000002999 -0.000000388 0.000003318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015266 RMS 0.000004344 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 --- 0.00364 0.00520 0.00521 0.00522 0.01154 Eigenvalues --- 0.01154 0.01689 0.01693 0.01697 0.04112 Eigenvalues --- 0.05232 0.05233 0.05234 0.05734 0.05738 Eigenvalues --- 0.05739 0.06628 0.06628 0.09614 0.09615 Eigenvalues --- 0.09615 0.10572 0.10573 0.10574 0.12670 Eigenvalues --- 0.12672 0.13050 0.13051 0.13055 0.21479 Eigenvalues --- 0.39509 0.39513 0.39518 0.47116 0.47713 Eigenvalues --- 0.47717 0.47730 0.69643 0.69645 0.69648 Eigenvalues --- 0.79171 0.79172 0.79177 0.80980 0.80983 Angle between quadratic step and forces= 67.52 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000005 -0.000008 -0.000001 0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 Y1 -0.00001 0.00001 0.00000 0.00007 0.00007 0.00006 Z1 0.00000 -0.00002 0.00000 -0.00009 -0.00009 -0.00010 X2 1.77719 0.00000 0.00000 0.00006 0.00007 1.77726 Y2 1.83766 0.00000 0.00000 0.00001 0.00001 1.83767 Z2 1.34426 0.00000 0.00000 -0.00005 -0.00007 1.34420 X3 3.55222 0.00000 0.00000 0.00003 0.00004 3.55226 Y3 0.79641 0.00000 0.00000 -0.00004 -0.00005 0.79636 Z3 1.63274 0.00000 0.00000 -0.00002 -0.00004 1.63270 X4 1.98878 0.00000 0.00000 0.00015 0.00016 1.98894 Y4 3.45821 0.00000 0.00000 0.00000 0.00000 3.45821 Z4 0.06080 0.00000 0.00000 -0.00003 -0.00005 0.06076 X5 0.83147 0.00000 0.00000 0.00010 0.00012 0.83160 Y5 2.33478 0.00000 0.00000 0.00002 0.00002 2.33480 Z5 3.12660 0.00000 0.00000 -0.00004 -0.00005 3.12655 X6 -2.53672 0.00000 0.00000 0.00001 0.00002 -2.53671 Y6 1.29370 0.00000 0.00000 -0.00001 0.00000 1.29370 Z6 -0.48354 0.00000 0.00000 0.00002 0.00002 -0.48352 X7 -2.11127 0.00000 0.00000 -0.00008 -0.00008 -2.11134 Y7 2.94113 0.00000 0.00000 0.00053 0.00054 2.94167 Z7 -1.67652 0.00000 0.00000 0.00075 0.00075 -1.67577 X8 -3.71634 0.00000 0.00000 0.00030 0.00030 -3.71604 Y8 -0.12013 0.00000 0.00000 0.00023 0.00024 -0.11988 Z8 -1.44677 0.00000 0.00000 -0.00067 -0.00067 -1.44743 X9 -3.26847 0.00000 0.00000 -0.00026 -0.00025 -3.26872 Y9 1.81794 -0.00001 0.00000 -0.00087 -0.00086 1.81708 Z9 1.38941 0.00000 0.00000 0.00016 0.00017 1.38957 X10 1.16766 0.00000 0.00000 -0.00006 -0.00007 1.16760 Y10 -0.80089 0.00000 0.00000 -0.00005 -0.00005 -0.80094 Z10 -2.51741 0.00000 0.00000 -0.00003 -0.00004 -2.51745 X11 2.97290 0.00000 0.00000 -0.00005 -0.00006 2.97284 Y11 -1.71140 0.00000 0.00000 0.00001 0.00000 -1.71140 Z11 -2.03747 0.00000 0.00000 0.00004 0.00003 -2.03745 X12 -0.19550 0.00000 0.00000 -0.00005 -0.00007 -0.19557 Y12 -2.11083 0.00000 0.00000 -0.00020 -0.00019 -2.11102 Z12 -3.37999 0.00000 0.00000 0.00017 0.00016 -3.37983 X13 1.40956 0.00000 0.00000 -0.00013 -0.00014 1.40942 Y13 0.95049 0.00000 0.00000 -0.00019 -0.00019 0.95030 Z13 -3.60936 -0.00001 0.00000 -0.00027 -0.00029 -3.60965 X14 -0.40811 -0.00001 0.00000 -0.00003 -0.00002 -0.40813 Y14 -2.33048 -0.00001 0.00000 0.00003 0.00004 -2.33044 Z14 1.65670 0.00001 0.00000 0.00006 0.00006 1.65675 X15 -1.24558 0.00000 0.00000 -0.00025 -0.00024 -1.24581 Y15 -1.62678 0.00001 0.00000 0.00028 0.00029 -1.62649 Z15 3.42352 0.00000 0.00000 -0.00012 -0.00012 3.42340 X16 -1.69307 0.00000 0.00000 0.00016 0.00016 -1.69291 Y16 -3.56468 0.00000 0.00000 -0.00006 -0.00005 -3.56473 Z16 0.58720 0.00000 0.00000 -0.00007 -0.00007 0.58713 X17 1.47526 0.00000 0.00000 0.00001 0.00001 1.47527 Y17 -3.16506 0.00000 0.00000 0.00018 0.00018 -3.16488 Z17 1.92977 0.00000 0.00000 0.00031 0.00030 1.93006 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-9.954718D-09 Optimization completed. -- Stationary point found. 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 30 minutes 39.9 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 15:05:34 2014.