Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3536. 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: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\N(CH3)3CH2CN +\DW_NCH33CH2CN_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=-5,75=-5,140=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- N(CH3)CH2CN FREQ ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.50625 -1.67612 0.00725 C 0.00087 -3.10245 -0.01515 H -0.36238 -3.58019 -0.92472 H 1.09122 -3.08887 -0.0087 H -0.37557 -3.62719 0.86252 C 0.01763 -0.93536 -1.20184 H -0.35371 0.08961 -1.18008 H 1.10775 -0.94382 -1.18003 H -0.34019 -1.4414 -2.09813 C -2.02003 -1.67369 -0.01541 H -2.38929 -2.2026 0.86282 H -2.37077 -0.6412 -0.01013 H -2.34918 -2.17641 -0.92449 C 0.00076 -0.95862 1.25531 H -0.35786 0.07371 1.21591 H 1.09358 -0.95211 1.21607 C -0.45995 -1.61025 2.47779 N -0.83719 -2.14371 3.43577 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 -0.506245 -1.676123 0.007253 2 6 0 0.000867 -3.102450 -0.015148 3 1 0 -0.362380 -3.580187 -0.924716 4 1 0 1.091224 -3.088866 -0.008704 5 1 0 -0.375569 -3.627189 0.862524 6 6 0 0.017629 -0.935355 -1.201842 7 1 0 -0.353710 0.089611 -1.180084 8 1 0 1.107752 -0.943821 -1.180033 9 1 0 -0.340191 -1.441400 -2.098128 10 6 0 -2.020026 -1.673694 -0.015405 11 1 0 -2.389292 -2.202596 0.862823 12 1 0 -2.370772 -0.641203 -0.010125 13 1 0 -2.349178 -2.176414 -0.924494 14 6 0 0.000756 -0.958621 1.255309 15 1 0 -0.357862 0.073708 1.215911 16 1 0 1.093579 -0.952109 1.216070 17 6 0 -0.459948 -1.610249 2.477789 18 7 0 -0.837194 -2.143714 3.435770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513959 0.000000 3 H 2.124788 1.089722 0.000000 4 H 2.132605 1.090461 1.787020 0.000000 5 H 2.134297 1.089662 1.787907 1.788941 0.000000 6 C 1.511652 2.470794 2.686325 2.685851 3.414994 7 H 2.133273 3.416439 3.678683 3.682755 4.241147 8 H 2.133284 2.691065 3.029340 2.444075 3.684121 9 H 2.124923 2.685929 2.439631 3.021388 3.680270 10 C 1.513953 2.474945 2.685024 3.417987 2.700211 11 H 2.134254 2.700635 3.033385 3.695812 2.466687 12 H 2.132562 3.417958 3.675288 4.239867 3.695736 13 H 2.124817 2.684616 2.432683 3.675270 3.032048 14 C 1.526271 2.492000 3.428846 2.706435 2.723446 15 H 2.131849 3.425226 4.234767 3.688008 3.717773 16 H 2.131870 2.708114 3.689116 2.462886 3.072368 17 C 2.471848 2.941726 3.932838 3.282543 2.585391 18 N 3.476046 3.678363 4.615489 4.059127 3.005893 6 7 8 9 10 6 C 0.000000 7 H 1.090377 0.000000 8 H 1.090374 1.789931 0.000000 9 H 1.089700 1.785212 1.785223 0.000000 10 C 2.470792 2.691158 3.416441 2.685804 0.000000 11 H 3.414969 3.683921 4.241119 3.680416 1.089669 12 H 2.685363 2.443651 3.682444 3.020485 1.090453 13 H 2.686806 3.030196 3.678988 2.440019 1.089730 14 C 2.457319 2.674991 2.675173 3.405123 2.491908 15 H 2.646645 2.396051 2.987296 3.643998 2.707830 16 H 2.646554 2.986868 2.396159 3.644038 3.425164 17 C 3.771372 4.034953 4.035031 4.580597 2.941749 18 N 4.868090 5.150496 5.150553 5.600382 3.678399 11 12 13 14 15 11 H 0.000000 12 H 1.788946 0.000000 13 H 1.787959 1.787011 0.000000 14 C 2.722838 2.706700 3.428812 0.000000 15 H 3.071309 2.462939 3.689136 1.093555 0.000000 16 H 3.717377 3.688081 4.234798 1.093547 1.777352 17 C 2.584832 3.283293 3.932590 1.459906 2.106767 18 N 3.005417 4.059999 4.615091 2.619354 3.174034 16 17 18 16 H 0.000000 17 C 2.106782 0.000000 18 N 3.174094 1.159581 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766111 1.7564939 1.7397877 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9078695844 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. 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(RB3LYP) = -306.393761025 A.U. after 15 cycles NFock= 15 Conv=0.50D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 4.66D+01 3.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 4.48D+00 6.62D-01. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 5.64D-02 3.88D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 7.84D-05 1.08D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.54D-08 5.04D-05. 20 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.69D-11 1.96D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.52D-14 6.19D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 293 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51514 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40306 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94004 -0.93738 -0.83534 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66917 -0.65222 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18180 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07109 -0.06115 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02096 -0.02025 -0.01669 0.00408 0.01296 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17188 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28844 0.29390 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41892 0.44265 0.47140 0.49045 Alpha virt. eigenvalues -- 0.52001 0.52641 0.54751 0.57859 0.58815 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63649 0.64204 0.66898 Alpha virt. eigenvalues -- 0.68194 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73283 0.74514 0.77623 0.77826 0.80147 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99768 1.02748 1.09800 Alpha virt. eigenvalues -- 1.24650 1.25287 1.26094 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30684 1.34490 1.37106 1.45169 1.52357 Alpha virt. eigenvalues -- 1.55035 1.60007 1.60934 1.61380 1.63366 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68695 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77186 1.81551 1.82006 1.82651 1.83826 Alpha virt. eigenvalues -- 1.86017 1.86806 1.89075 1.89092 1.90514 Alpha virt. eigenvalues -- 1.90881 1.92030 1.94660 1.97165 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11243 2.16835 2.20412 2.21352 Alpha virt. eigenvalues -- 2.31453 2.38772 2.40796 2.43288 2.43650 Alpha virt. eigenvalues -- 2.45533 2.46554 2.47903 2.49430 2.53356 Alpha virt. eigenvalues -- 2.61617 2.65556 2.67044 2.67450 2.71151 Alpha virt. eigenvalues -- 2.71236 2.73174 2.76832 2.80023 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03130 3.03353 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20222 3.21975 3.22345 3.23271 3.29893 Alpha virt. eigenvalues -- 3.31096 3.90481 3.97323 4.09729 4.30692 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853291 0.229800 -0.028145 -0.029744 -0.027978 0.234954 2 C 0.229800 4.953210 0.389951 0.388590 0.387886 -0.043508 3 H -0.028145 0.389951 0.490788 -0.022772 -0.020527 -0.002943 4 H -0.029744 0.388590 -0.022772 0.497743 -0.021643 -0.002727 5 H -0.027978 0.387886 -0.020527 -0.021643 0.469168 0.003515 6 C 0.234954 -0.043508 -0.002943 -0.002727 0.003515 4.926288 7 H -0.028731 0.003737 0.000032 0.000011 -0.000174 0.389358 8 H -0.028730 -0.002927 -0.000405 0.003105 0.000025 0.389360 9 H -0.028044 -0.003016 0.002969 -0.000378 -0.000007 0.391932 10 C 0.229808 -0.044235 -0.003285 0.003662 -0.002682 -0.043507 11 H -0.027983 -0.002686 -0.000362 0.000029 0.002662 0.003515 12 H -0.029746 0.003663 0.000030 -0.000188 0.000029 -0.002727 13 H -0.028146 -0.003281 0.003272 0.000030 -0.000364 -0.002943 14 C 0.221260 -0.042347 0.003877 -0.001300 -0.006123 -0.045871 15 H -0.031018 0.003579 -0.000144 0.000016 0.000103 -0.002248 16 H -0.031014 -0.002922 -0.000047 0.003119 -0.000256 -0.002245 17 C -0.037555 -0.005722 0.000177 -0.001207 0.009677 0.004182 18 N -0.001097 -0.001583 0.000025 -0.000019 0.002225 -0.000043 7 8 9 10 11 12 1 N -0.028731 -0.028730 -0.028044 0.229808 -0.027983 -0.029746 2 C 0.003737 -0.002927 -0.003016 -0.044235 -0.002686 0.003663 3 H 0.000032 -0.000405 0.002969 -0.003285 -0.000362 0.000030 4 H 0.000011 0.003105 -0.000378 0.003662 0.000029 -0.000188 5 H -0.000174 0.000025 -0.000007 -0.002682 0.002662 0.000029 6 C 0.389358 0.389360 0.391932 -0.043507 0.003515 -0.002727 7 H 0.495953 -0.023093 -0.022244 -0.002932 0.000025 0.003107 8 H -0.023093 0.495943 -0.022243 0.003737 -0.000174 0.000011 9 H -0.022244 -0.022243 0.488272 -0.003011 -0.000007 -0.000379 10 C -0.002932 0.003737 -0.003011 4.953259 0.387879 0.388589 11 H 0.000025 -0.000174 -0.000007 0.387879 0.469159 -0.021643 12 H 0.003107 0.000011 -0.000379 0.388589 -0.021643 0.497754 13 H -0.000404 0.000032 0.002967 0.389953 -0.020521 -0.022773 14 C -0.003095 -0.003098 0.003615 -0.042362 -0.006127 -0.001305 15 H 0.003454 -0.000470 -0.000018 -0.002920 -0.000257 0.003120 16 H -0.000471 0.003453 -0.000018 0.003579 0.000103 0.000016 17 C 0.000126 0.000126 -0.000216 -0.005731 0.009691 -0.001203 18 N 0.000001 0.000001 0.000000 -0.001586 0.002229 -0.000019 13 14 15 16 17 18 1 N -0.028146 0.221260 -0.031018 -0.031014 -0.037555 -0.001097 2 C -0.003281 -0.042347 0.003579 -0.002922 -0.005722 -0.001583 3 H 0.003272 0.003877 -0.000144 -0.000047 0.000177 0.000025 4 H 0.000030 -0.001300 0.000016 0.003119 -0.001207 -0.000019 5 H -0.000364 -0.006123 0.000103 -0.000256 0.009677 0.002225 6 C -0.002943 -0.045871 -0.002248 -0.002245 0.004182 -0.000043 7 H -0.000404 -0.003095 0.003454 -0.000471 0.000126 0.000001 8 H 0.000032 -0.003098 -0.000470 0.003453 0.000126 0.000001 9 H 0.002967 0.003615 -0.000018 -0.000018 -0.000216 0.000000 10 C 0.389953 -0.042362 -0.002920 0.003579 -0.005731 -0.001586 11 H -0.020521 -0.006127 -0.000257 0.000103 0.009691 0.002229 12 H -0.022773 -0.001305 0.003120 0.000016 -0.001203 -0.000019 13 H 0.490770 0.003877 -0.000047 -0.000144 0.000176 0.000025 14 C 0.003877 5.056395 0.386241 0.386233 0.258842 -0.080167 15 H -0.000047 0.386241 0.471675 -0.020948 -0.029254 -0.000374 16 H -0.000144 0.386233 -0.020948 0.471673 -0.029247 -0.000373 17 C 0.000176 0.258842 -0.029254 -0.029247 4.680654 0.792363 18 N 0.000025 -0.080167 -0.000374 -0.000373 0.792363 6.682863 Mulliken charges: 1 1 N -0.411182 2 C -0.208189 3 H 0.187510 4 H 0.183673 5 H 0.204463 6 C -0.194344 7 H 0.185338 8 H 0.185345 9 H 0.189825 10 C -0.208214 11 H 0.204469 12 H 0.183664 13 H 0.187520 14 C -0.088546 15 H 0.219511 16 H 0.219508 17 C 0.354121 18 N -0.394471 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411182 2 C 0.367456 6 C 0.366164 10 C 0.367438 14 C 0.350472 17 C 0.354121 18 N -0.394471 APT charges: 1 1 N -0.362196 2 C 0.163534 3 H 0.059276 4 H 0.053174 5 H 0.072369 6 C 0.196402 7 H 0.054114 8 H 0.054119 9 H 0.057167 10 C 0.163508 11 H 0.072405 12 H 0.053174 13 H 0.059290 14 C 0.364601 15 H 0.057246 16 H 0.057249 17 C -0.058178 18 N -0.117253 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362196 2 C 0.348353 6 C 0.361801 10 C 0.348376 14 C 0.479096 17 C -0.058178 18 N -0.117253 Electronic spatial extent (au): = 1529.7159 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6321 Y= -6.9200 Z= -2.2895 Tot= 7.4694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1215 YY= -24.7640 ZZ= -45.6056 XY= 2.2681 XZ= 3.4215 YZ= 7.0365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7089 YY= 10.0664 ZZ= -10.7752 XY= 2.2681 XZ= 3.4215 YZ= 7.0365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.3957 YYY= 166.9638 ZZZ= -131.8110 XYY= 17.1316 XXY= 60.0129 XXZ= -32.3960 XZZ= 32.4596 YZZ= 89.6859 YYZ= -47.1201 XYZ= -7.9865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.5613 YYYY= -793.5695 ZZZZ= -892.8764 XXXY= -100.7001 XXXZ= 65.9589 YYYX= -108.3091 YYYZ= 215.6627 ZZZX= 109.3626 ZZZY= 281.1743 XXYY= -181.4204 XXZZ= -178.0039 YYZZ= -329.1293 XXYZ= 64.9414 YYXZ= 39.0444 ZZXY= -60.8071 N-N= 3.159078695844D+02 E-N=-1.330074851793D+03 KE= 3.033943915241D+02 Exact polarizability: 53.461 1.591 54.586 -3.432 -4.852 69.262 Approx polarizability: 75.952 5.079 79.542 -8.623 -12.194 99.247 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 --- -4.9015 -3.9258 -0.0002 0.0004 0.0005 1.7478 Low frequencies --- 91.5658 153.7547 211.6725 Diagonal vibrational polarizability: 16.2678514 11.1603876 7.7760061 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 -- 91.5657 153.7547 211.6725 Red. masses -- 3.0670 5.3708 1.0721 Frc consts -- 0.0152 0.0748 0.0283 IR Inten -- 6.1749 8.5485 0.3808 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.03 0.00 0.03 0.04 0.06 0.00 0.00 0.00 2 6 0.07 -0.02 -0.15 0.04 0.04 0.20 0.02 0.00 -0.02 3 1 -0.10 0.00 -0.09 -0.03 -0.07 0.28 0.28 0.11 -0.18 4 1 0.07 0.01 -0.37 0.04 0.05 0.10 0.02 0.01 0.29 5 1 0.26 -0.05 -0.09 0.11 0.14 0.29 -0.22 -0.10 -0.19 6 6 -0.10 0.07 0.00 -0.07 -0.10 -0.07 -0.02 0.02 0.00 7 1 -0.21 0.03 0.05 -0.07 -0.10 -0.16 0.25 0.11 0.20 8 1 -0.10 0.19 -0.06 -0.07 -0.10 -0.16 -0.02 -0.27 -0.20 9 1 -0.09 0.06 0.00 -0.15 -0.22 0.03 -0.32 0.23 0.00 10 6 0.04 -0.06 0.15 0.03 0.05 0.19 0.00 -0.02 0.02 11 1 0.13 -0.23 0.09 0.10 0.15 0.28 0.02 0.24 0.19 12 1 0.01 -0.07 0.37 0.04 0.05 0.11 0.00 -0.02 -0.29 13 1 -0.03 0.09 0.09 -0.05 -0.05 0.28 -0.01 -0.30 0.18 14 6 0.16 -0.11 0.00 0.10 0.14 -0.02 0.01 -0.01 0.00 15 1 0.35 -0.04 -0.02 0.09 0.14 -0.05 -0.01 -0.02 0.02 16 1 0.16 -0.32 0.02 0.10 0.14 -0.05 0.01 0.01 -0.02 17 6 -0.02 0.01 0.00 0.06 0.09 -0.06 0.02 -0.01 0.00 18 7 -0.21 0.15 0.00 -0.17 -0.24 -0.34 -0.04 0.03 0.00 4 5 6 A A A Frequencies -- 284.7306 285.3839 327.8362 Red. masses -- 1.0437 1.0450 2.9779 Frc consts -- 0.0499 0.0501 0.1886 IR Inten -- 0.0758 0.0685 0.7226 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.03 2 6 -0.02 -0.01 0.00 0.00 0.01 -0.02 0.15 0.08 0.02 3 1 0.33 0.13 -0.20 -0.16 -0.05 0.08 0.31 0.03 -0.01 4 1 -0.02 -0.03 0.44 0.00 0.02 -0.22 0.15 0.23 0.13 5 1 -0.37 -0.12 -0.21 0.17 0.05 0.08 0.14 0.04 -0.01 6 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.09 -0.12 -0.18 7 1 -0.33 -0.10 -0.18 -0.21 -0.06 -0.13 -0.09 -0.12 -0.32 8 1 -0.02 0.34 0.19 -0.01 0.23 0.12 -0.08 -0.12 -0.32 9 1 0.29 -0.21 0.00 0.20 -0.14 0.00 -0.20 -0.28 -0.05 10 6 -0.01 0.00 0.02 0.00 0.02 -0.01 0.03 0.17 0.02 11 1 0.00 -0.02 0.01 -0.01 0.43 0.23 -0.01 0.15 -0.01 12 1 -0.01 0.00 0.04 0.02 0.03 -0.49 0.17 0.22 0.12 13 1 -0.01 0.02 0.01 0.00 -0.39 0.22 -0.08 0.30 -0.01 14 6 0.03 -0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.05 0.04 15 1 0.06 0.00 0.00 0.03 -0.01 0.03 -0.03 -0.05 0.12 16 1 0.03 -0.05 -0.02 0.01 -0.05 0.01 -0.03 -0.05 0.12 17 6 0.03 0.00 -0.01 0.00 -0.03 0.01 -0.11 -0.15 0.00 18 7 0.00 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 352.3988 378.0049 416.7628 Red. masses -- 2.8776 2.6626 3.5628 Frc consts -- 0.2105 0.2242 0.3646 IR Inten -- 0.0356 0.0477 0.3561 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 -0.08 2 6 0.00 0.03 0.20 -0.01 0.01 -0.05 0.00 -0.01 0.16 3 1 0.01 -0.16 0.29 -0.08 0.04 -0.04 0.04 -0.21 0.25 4 1 0.00 0.05 0.21 -0.01 0.01 -0.13 0.00 0.00 0.22 5 1 0.01 0.19 0.30 0.05 -0.02 -0.05 -0.03 0.18 0.26 6 6 -0.13 0.09 0.00 0.06 -0.05 0.00 0.09 0.13 0.03 7 1 -0.16 0.08 0.12 0.06 -0.05 -0.10 0.10 0.13 0.17 8 1 -0.13 0.13 -0.12 0.06 -0.04 0.10 0.09 0.13 0.17 9 1 -0.21 0.15 0.00 0.15 -0.11 0.00 0.20 0.28 -0.09 10 6 -0.03 -0.01 -0.20 -0.02 0.01 0.05 -0.01 0.00 0.16 11 1 -0.17 -0.07 -0.30 0.03 -0.04 0.05 0.18 0.03 0.26 12 1 -0.05 -0.01 -0.20 -0.01 0.01 0.13 0.00 0.00 0.22 13 1 0.16 0.05 -0.29 -0.07 0.06 0.04 -0.21 -0.03 0.25 14 6 0.11 -0.08 0.00 -0.09 0.06 0.00 -0.05 -0.08 -0.13 15 1 0.18 -0.05 0.13 -0.57 -0.10 0.17 -0.05 -0.07 -0.04 16 1 0.10 -0.16 -0.13 -0.10 0.57 -0.17 -0.05 -0.07 -0.04 17 6 0.17 -0.12 0.00 0.25 -0.18 0.00 -0.12 -0.18 -0.24 18 7 -0.06 0.04 0.00 -0.13 0.09 0.00 0.06 0.09 -0.02 10 11 12 A A A Frequencies -- 435.4912 443.2213 570.6747 Red. masses -- 2.6559 2.2923 4.0921 Frc consts -- 0.2968 0.2653 0.7852 IR Inten -- 0.9348 0.0332 1.7443 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 -0.13 0.03 -0.12 0.08 0.00 0.04 0.05 0.20 2 6 0.18 -0.06 -0.02 0.02 0.18 -0.01 -0.03 0.06 -0.05 3 1 0.29 -0.10 -0.05 0.10 0.12 -0.02 -0.15 0.33 -0.13 4 1 0.17 0.23 -0.04 0.02 0.33 -0.02 -0.03 -0.01 -0.17 5 1 0.33 -0.19 -0.03 0.12 0.09 -0.02 0.01 -0.14 -0.15 6 6 -0.02 -0.03 0.17 0.12 -0.08 0.00 -0.10 -0.14 0.20 7 1 -0.02 -0.03 0.26 0.30 -0.01 -0.18 -0.09 -0.14 0.08 8 1 -0.03 -0.02 0.25 0.11 -0.28 0.19 -0.10 -0.14 0.08 9 1 0.06 0.09 0.07 0.19 -0.14 0.00 -0.17 -0.24 0.29 10 6 -0.11 0.15 -0.02 -0.16 -0.07 0.01 0.07 -0.01 -0.05 11 1 -0.29 0.25 -0.03 -0.06 -0.14 0.02 -0.14 -0.04 -0.15 12 1 0.17 0.24 -0.04 -0.30 -0.12 0.02 0.00 -0.04 -0.17 13 1 -0.19 0.24 -0.05 -0.09 -0.13 0.01 0.36 -0.04 -0.13 14 6 -0.03 -0.05 -0.07 0.07 -0.05 0.00 0.06 0.08 0.03 15 1 -0.03 -0.05 -0.14 0.35 0.05 0.08 0.04 0.08 0.12 16 1 -0.04 -0.04 -0.14 0.07 -0.34 -0.08 0.07 0.07 0.12 17 6 0.05 0.07 -0.02 0.03 -0.02 0.00 -0.11 -0.15 -0.27 18 7 0.01 0.01 -0.07 0.00 0.00 0.00 0.07 0.11 -0.07 13 14 15 A A A Frequencies -- 745.6654 895.1025 911.6213 Red. masses -- 4.2047 3.2348 2.6646 Frc consts -- 1.3774 1.5270 1.3047 IR Inten -- 0.2492 28.0365 19.5105 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 -0.03 0.05 0.06 0.24 0.17 -0.12 0.00 2 6 -0.10 0.26 0.00 0.03 -0.05 0.05 -0.04 0.19 0.00 3 1 -0.04 0.16 0.04 -0.12 0.29 -0.06 -0.09 0.15 0.04 4 1 -0.10 0.28 0.04 0.03 -0.13 -0.10 -0.03 -0.06 0.02 5 1 -0.07 0.29 0.02 0.06 -0.28 -0.08 -0.11 0.22 -0.01 6 6 -0.06 -0.08 0.12 0.08 0.12 -0.12 0.04 -0.03 0.00 7 1 -0.06 -0.08 0.12 0.04 0.11 -0.31 -0.16 -0.11 0.21 8 1 -0.06 -0.08 0.12 0.09 0.07 -0.31 0.05 0.19 -0.21 9 1 -0.05 -0.07 0.12 -0.14 -0.19 0.14 -0.07 0.05 0.00 10 6 0.28 0.00 0.00 -0.05 0.01 0.05 -0.19 -0.03 0.00 11 1 0.29 0.03 0.02 -0.28 -0.04 -0.08 -0.24 0.03 0.01 12 1 0.30 0.00 0.04 -0.13 -0.01 -0.10 0.05 0.05 -0.02 13 1 0.16 0.01 0.04 0.32 -0.02 -0.06 -0.17 0.04 -0.04 14 6 -0.14 -0.20 -0.17 -0.14 -0.20 -0.09 0.12 -0.08 0.00 15 1 -0.11 -0.20 -0.24 -0.08 -0.18 -0.03 -0.39 -0.27 -0.14 16 1 -0.15 -0.17 -0.24 -0.14 -0.13 -0.03 0.12 0.46 0.15 17 6 0.05 0.08 0.08 0.04 0.06 -0.01 -0.05 0.04 0.00 18 7 -0.02 -0.02 -0.01 0.02 0.02 -0.06 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 963.1472 990.3473 1008.1968 Red. masses -- 2.8992 2.9501 1.5845 Frc consts -- 1.5846 1.7047 0.9490 IR Inten -- 14.4516 20.3339 2.1763 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.18 -0.07 -0.03 -0.04 0.09 -0.07 0.05 0.00 2 6 0.08 -0.08 -0.03 -0.02 0.01 0.04 -0.02 -0.06 -0.03 3 1 -0.08 -0.09 0.04 -0.03 0.23 -0.07 0.15 -0.26 0.01 4 1 0.09 -0.39 0.06 -0.02 0.08 -0.10 -0.03 0.22 0.08 5 1 -0.17 0.24 0.05 0.09 -0.24 -0.07 0.09 0.03 0.07 6 6 -0.04 -0.05 0.17 0.02 0.02 -0.06 -0.04 0.02 0.00 7 1 -0.03 -0.04 -0.11 0.03 0.02 0.09 0.14 0.09 -0.18 8 1 -0.03 -0.05 -0.11 0.01 0.03 0.09 -0.04 -0.16 0.18 9 1 -0.18 -0.25 0.35 0.10 0.14 -0.16 0.09 -0.06 0.00 10 6 -0.11 0.05 -0.03 0.02 -0.01 0.04 0.05 0.04 0.03 11 1 0.28 -0.08 0.05 -0.26 0.00 -0.07 0.00 -0.09 -0.07 12 1 -0.40 -0.04 0.06 0.09 0.01 -0.10 -0.22 -0.05 -0.08 13 1 -0.06 -0.11 0.04 0.23 0.04 -0.07 0.30 -0.06 -0.01 14 6 -0.01 -0.02 -0.18 0.11 0.15 -0.26 0.13 -0.09 0.00 15 1 0.04 0.00 -0.16 0.10 0.14 -0.45 -0.41 -0.28 0.07 16 1 -0.01 0.04 -0.16 0.10 0.15 -0.45 0.12 0.48 -0.07 17 6 0.00 -0.01 0.06 -0.06 -0.09 0.06 -0.07 0.05 0.00 18 7 -0.03 -0.04 0.07 -0.05 -0.08 0.15 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1077.8866 1139.6758 1139.8295 Red. masses -- 1.1927 1.3168 1.3262 Frc consts -- 0.8165 1.0077 1.0152 IR Inten -- 0.0078 0.1767 0.9976 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.03 -0.03 0.03 2 6 -0.06 -0.02 0.04 0.05 0.00 0.09 -0.05 -0.01 -0.02 3 1 0.15 0.05 -0.09 -0.19 0.47 -0.06 0.11 -0.18 0.00 4 1 -0.07 0.38 -0.08 0.05 -0.21 -0.19 -0.05 0.21 0.05 5 1 0.22 -0.31 -0.01 -0.03 -0.30 -0.12 0.09 0.01 0.05 6 6 0.06 -0.04 0.00 -0.03 0.00 -0.01 0.06 0.09 0.05 7 1 -0.23 -0.16 0.27 0.06 0.03 0.00 -0.05 0.06 -0.36 8 1 0.07 0.27 -0.27 -0.03 -0.05 0.13 0.07 -0.04 -0.34 9 1 -0.14 0.10 0.00 0.07 0.03 -0.07 -0.22 -0.32 0.40 10 6 0.00 0.07 -0.03 0.02 -0.02 -0.08 0.01 -0.06 -0.05 11 1 0.36 -0.11 0.01 0.27 0.09 0.10 0.08 0.12 0.08 12 1 -0.38 -0.06 0.08 0.13 0.01 0.16 0.27 0.03 0.12 13 1 0.00 -0.15 0.09 -0.40 0.00 0.06 -0.37 0.05 0.02 14 6 0.00 0.00 0.00 0.05 -0.05 0.00 0.04 0.03 0.00 15 1 -0.01 0.00 0.00 -0.13 -0.09 0.29 -0.01 0.01 -0.08 16 1 0.00 0.01 0.00 0.04 0.14 -0.24 0.03 0.04 -0.17 17 6 0.00 0.00 0.00 -0.04 0.03 0.00 -0.02 -0.01 -0.01 18 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 1221.9999 1259.1980 1295.6031 Red. masses -- 1.2969 1.8146 1.9420 Frc consts -- 1.1410 1.6952 1.9207 IR Inten -- 0.0181 1.1344 0.3132 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.05 0.00 0.09 0.13 -0.09 0.06 0.08 0.18 2 6 0.04 -0.01 -0.04 -0.08 -0.06 0.05 -0.03 -0.03 -0.09 3 1 -0.06 -0.11 0.05 0.21 0.08 -0.15 0.10 -0.35 0.03 4 1 0.04 -0.13 0.08 -0.09 0.42 -0.13 -0.04 0.15 0.25 5 1 -0.10 0.20 0.02 0.23 -0.28 0.05 0.09 0.26 0.13 6 6 0.08 -0.06 0.00 -0.02 -0.03 0.04 -0.04 -0.05 -0.08 7 1 -0.22 -0.17 0.25 0.03 -0.01 0.03 0.10 -0.01 0.27 8 1 0.09 0.27 -0.25 -0.02 0.03 0.03 -0.04 0.09 0.27 9 1 -0.16 0.11 0.00 0.02 0.03 -0.02 0.12 0.17 -0.26 10 6 0.02 -0.03 0.04 -0.03 -0.10 0.05 -0.01 -0.04 -0.10 11 1 -0.23 0.03 -0.02 -0.34 0.13 0.05 0.22 0.18 0.13 12 1 0.14 0.01 -0.08 0.43 0.05 -0.13 0.15 0.01 0.25 13 1 0.09 0.09 -0.05 0.01 0.23 -0.15 -0.37 -0.02 0.03 14 6 0.01 -0.01 0.00 -0.02 -0.02 -0.05 -0.01 -0.02 -0.05 15 1 -0.02 0.01 0.48 0.04 0.01 0.23 0.05 0.01 0.04 16 1 -0.02 0.01 -0.48 0.00 0.04 0.23 -0.01 0.05 0.04 17 6 -0.03 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.8791 1395.1997 1453.9753 Red. masses -- 1.4924 1.3770 1.1410 Frc consts -- 1.5622 1.5793 1.4212 IR Inten -- 3.3676 7.7897 8.3889 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 -0.09 0.00 0.04 0.06 -0.01 0.03 -0.02 0.00 2 6 -0.05 0.02 -0.01 -0.01 -0.01 0.01 0.02 -0.07 0.00 3 1 0.14 -0.08 -0.03 0.08 -0.01 -0.03 -0.15 0.32 -0.13 4 1 -0.05 0.08 0.01 -0.01 0.00 -0.05 0.01 0.38 0.01 5 1 0.14 -0.04 0.04 0.05 -0.06 0.01 -0.15 0.32 0.15 6 6 -0.05 0.04 0.00 -0.02 -0.03 0.01 0.00 0.01 -0.01 7 1 0.15 0.11 -0.08 0.11 0.02 -0.05 0.00 0.01 0.03 8 1 -0.05 -0.18 0.08 -0.02 0.11 -0.05 0.00 -0.04 0.03 9 1 0.18 -0.13 0.00 0.09 0.13 -0.13 0.01 -0.05 0.02 10 6 -0.04 0.04 0.01 0.00 -0.02 0.01 0.07 0.00 0.00 11 1 0.09 -0.12 -0.04 -0.07 0.03 0.01 -0.40 0.05 -0.16 12 1 -0.09 0.02 -0.01 0.01 -0.01 -0.04 -0.39 -0.15 -0.02 13 1 0.12 -0.11 0.03 -0.03 0.07 -0.03 -0.40 0.05 0.14 14 6 -0.04 0.03 0.00 -0.02 -0.02 0.15 0.00 0.00 0.00 15 1 0.09 0.10 0.58 -0.06 -0.08 -0.65 0.01 0.01 0.03 16 1 -0.06 -0.12 -0.58 -0.05 -0.09 -0.65 0.00 -0.02 -0.04 17 6 -0.02 0.02 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.7525 1475.5086 1484.6650 Red. masses -- 1.1437 1.0921 1.0427 Frc consts -- 1.4261 1.4008 1.3541 IR Inten -- 8.4259 2.7685 0.1736 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.03 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 2 6 -0.02 0.04 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.02 3 1 0.16 -0.22 0.07 -0.14 0.07 0.01 0.37 0.08 -0.18 4 1 -0.01 -0.26 -0.04 0.00 0.08 0.12 -0.01 -0.17 -0.30 5 1 0.14 -0.24 -0.09 0.03 -0.01 0.00 0.00 0.21 0.15 6 6 0.03 0.03 -0.07 0.02 0.02 -0.01 0.02 -0.02 0.00 7 1 -0.20 -0.06 0.40 -0.25 -0.08 0.04 -0.06 -0.04 -0.24 8 1 0.01 -0.20 0.40 0.01 -0.27 0.05 0.01 0.07 0.25 9 1 -0.22 -0.31 0.24 0.01 0.01 0.00 -0.31 0.22 0.00 10 6 0.04 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.03 -0.02 11 1 -0.21 0.05 -0.06 -0.02 0.02 0.00 -0.20 -0.07 -0.15 12 1 -0.18 -0.07 -0.04 0.08 0.03 0.12 0.16 0.07 0.30 13 1 -0.20 0.07 0.04 0.11 -0.11 0.01 0.05 -0.38 0.18 14 6 0.00 0.00 0.01 -0.04 -0.06 0.03 0.00 0.00 0.00 15 1 -0.05 -0.02 -0.06 0.58 0.17 -0.09 0.00 0.00 0.01 16 1 0.00 -0.05 -0.06 -0.04 0.61 -0.09 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 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 -- 1495.2957 1495.9657 1502.4517 Red. masses -- 1.0605 1.0397 1.1338 Frc consts -- 1.3970 1.3709 1.5080 IR Inten -- 3.2584 0.3537 2.6078 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.01 0.02 0.00 0.03 0.01 -0.06 0.00 3 1 -0.06 -0.02 0.04 0.11 -0.22 0.10 -0.01 0.31 -0.18 4 1 0.01 0.22 -0.16 0.01 0.17 -0.40 0.01 0.16 -0.01 5 1 -0.28 0.06 -0.07 -0.43 -0.01 -0.18 -0.04 0.32 0.20 6 6 -0.01 -0.01 -0.04 -0.01 0.01 0.00 0.03 0.04 -0.04 7 1 0.38 0.13 0.21 0.04 0.02 0.13 -0.27 -0.08 0.21 8 1 -0.01 0.41 0.22 0.00 -0.03 -0.12 0.01 -0.29 0.20 9 1 -0.21 -0.29 0.21 0.15 -0.11 0.00 -0.09 -0.13 0.10 10 6 -0.03 0.01 0.01 0.00 -0.02 -0.03 -0.06 -0.01 0.00 11 1 0.15 -0.25 -0.08 -0.13 0.40 0.17 0.31 0.07 0.20 12 1 0.21 0.09 -0.18 -0.15 -0.07 0.40 0.15 0.06 -0.01 13 1 0.00 -0.06 0.04 0.23 -0.03 -0.09 0.30 0.09 -0.18 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.02 15 1 0.14 0.04 -0.04 0.01 0.01 0.02 -0.21 -0.07 -0.08 16 1 -0.01 0.15 -0.04 -0.01 0.00 -0.02 0.01 -0.22 -0.08 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.1212 1520.3181 1532.4788 Red. masses -- 1.0526 1.0572 1.0568 Frc consts -- 1.4312 1.4397 1.4622 IR Inten -- 34.4823 46.8280 60.5907 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.03 0.00 -0.02 -0.02 0.03 -0.02 -0.03 -0.04 2 6 -0.01 -0.01 0.00 -0.02 0.01 0.02 -0.02 0.00 -0.02 3 1 0.19 0.11 -0.14 0.43 0.02 -0.17 -0.04 0.23 -0.11 4 1 0.00 -0.18 -0.05 -0.01 -0.25 -0.33 -0.01 -0.20 0.28 5 1 0.12 0.13 0.14 -0.02 0.22 0.14 0.36 0.03 0.17 6 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 7 1 0.08 0.03 0.41 0.04 0.01 -0.04 0.33 0.11 0.05 8 1 -0.01 -0.08 -0.40 0.00 0.03 -0.06 0.00 0.35 0.05 9 1 0.45 -0.32 0.00 0.04 0.03 -0.04 -0.12 -0.16 0.13 10 6 0.00 0.02 0.00 0.01 -0.02 0.02 0.01 -0.02 -0.02 11 1 -0.10 -0.16 -0.15 0.21 0.05 0.13 -0.09 0.35 0.17 12 1 0.18 0.07 0.07 -0.22 -0.09 -0.33 -0.18 -0.07 0.28 13 1 -0.04 -0.23 0.15 -0.12 0.40 -0.16 0.23 0.04 -0.11 14 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.01 15 1 -0.02 -0.01 -0.07 0.21 0.07 0.03 0.07 0.02 0.01 16 1 0.01 0.01 0.06 -0.01 0.22 0.03 0.00 0.07 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 2384.7902 3086.9438 3089.1399 Red. masses -- 12.6094 1.0434 1.0417 Frc consts -- 42.2517 5.8579 5.8567 IR Inten -- 7.6383 0.7355 0.0718 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 1 0.00 0.00 0.00 0.02 0.02 0.04 0.08 0.10 0.19 4 1 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 -0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.02 -0.03 0.08 0.10 -0.18 6 6 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.02 7 1 0.00 0.00 0.00 -0.15 0.41 0.02 -0.10 0.27 0.01 8 1 0.00 0.00 0.00 0.44 -0.01 0.02 0.29 -0.01 0.01 9 1 0.00 0.00 0.00 -0.13 -0.19 -0.32 -0.09 -0.13 -0.23 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.02 -0.03 0.07 0.11 -0.18 12 1 0.00 0.00 0.00 0.01 -0.05 0.00 0.08 -0.25 0.00 13 1 0.00 0.00 0.00 0.01 0.02 0.04 0.07 0.11 0.20 14 6 -0.03 -0.05 0.08 0.03 0.04 0.00 -0.02 -0.04 0.00 15 1 -0.03 -0.03 0.04 0.16 -0.44 0.02 -0.16 0.42 -0.02 16 1 -0.01 -0.04 0.04 -0.47 0.01 0.02 0.45 -0.01 -0.02 17 6 0.26 0.36 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.19 -0.27 0.48 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7024 3096.2371 3144.0809 Red. masses -- 1.0302 1.0358 1.1090 Frc consts -- 5.7941 5.8506 6.4589 IR Inten -- 0.4442 0.3140 2.1331 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 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 3 1 -0.14 -0.17 -0.34 -0.11 -0.14 -0.27 0.00 -0.01 -0.02 4 1 0.43 0.01 0.00 0.35 0.01 0.00 -0.01 0.00 0.00 5 1 -0.14 -0.19 0.32 -0.11 -0.15 0.26 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.10 0.26 0.01 -0.01 0.03 0.00 8 1 -0.01 0.00 0.00 0.28 0.00 0.01 -0.03 0.00 0.00 9 1 0.00 0.00 0.00 -0.08 -0.12 -0.20 0.00 0.00 0.00 10 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 11 1 0.13 0.19 -0.32 -0.10 -0.16 0.26 0.00 0.01 -0.01 12 1 0.13 -0.41 0.00 -0.11 0.33 0.00 0.00 0.01 0.00 13 1 0.11 0.19 0.33 -0.09 -0.15 -0.27 0.01 0.01 0.02 14 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.08 0.06 0.00 15 1 0.00 0.00 0.00 -0.09 0.24 -0.01 0.23 -0.66 0.03 16 1 -0.02 0.00 0.00 0.26 0.00 -0.01 0.70 0.01 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3189.0099 3191.8815 3192.4535 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6470 6.6621 6.6605 IR Inten -- 0.0063 0.0761 0.1573 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 0.03 0.01 0.01 0.05 0.02 0.02 -0.05 -0.02 -0.02 3 1 -0.07 -0.09 -0.18 -0.11 -0.14 -0.28 0.12 0.15 0.30 4 1 -0.29 -0.01 0.00 -0.40 -0.01 0.00 0.46 0.01 0.00 5 1 -0.04 -0.05 0.10 -0.03 -0.05 0.10 0.04 0.06 -0.11 6 6 -0.07 0.05 0.00 -0.03 -0.04 -0.04 -0.04 0.03 0.00 7 1 0.20 -0.56 -0.02 -0.10 0.23 0.00 0.13 -0.35 -0.01 8 1 0.59 0.00 0.02 0.25 -0.01 0.00 0.38 0.00 0.01 9 1 -0.01 0.01 0.00 0.19 0.26 0.45 0.00 0.01 0.01 10 6 0.00 -0.04 -0.01 0.00 0.05 0.02 0.00 0.06 0.02 11 1 0.04 0.05 -0.10 -0.04 -0.05 0.09 -0.04 -0.05 0.11 12 1 -0.09 0.27 0.00 0.12 -0.37 0.00 0.14 -0.44 0.00 13 1 0.06 0.10 0.18 -0.09 -0.15 -0.28 -0.10 -0.16 -0.31 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.1388 3197.3195 3201.2815 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6735 6.6850 6.6978 IR Inten -- 0.0388 0.0017 0.3429 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 0.01 0.01 0.01 -0.07 0.01 0.00 -0.07 3 1 0.05 0.07 0.14 0.14 0.17 0.34 0.16 0.20 0.38 4 1 0.38 0.01 0.00 -0.13 0.00 -0.01 -0.05 0.00 -0.01 5 1 0.09 0.13 -0.22 -0.20 -0.26 0.44 -0.19 -0.25 0.42 6 6 -0.03 -0.04 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 -0.10 0.26 0.00 -0.01 0.03 0.00 -0.03 0.07 0.00 8 1 0.28 -0.01 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 9 1 0.20 0.28 0.49 0.01 0.00 0.01 0.06 0.09 0.15 10 6 0.00 -0.05 0.00 0.00 -0.02 0.07 0.00 0.01 -0.07 11 1 0.08 0.12 -0.20 0.19 0.28 -0.46 -0.17 -0.25 0.41 12 1 -0.11 0.36 0.00 -0.05 0.14 0.01 0.02 -0.05 -0.01 13 1 0.06 0.08 0.16 -0.12 -0.19 -0.33 0.13 0.21 0.37 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 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 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.148981027.467951037.33414 X -0.06671 0.57292 0.81689 Y -0.09420 0.81144 -0.57679 Z 0.99332 0.11543 0.00016 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08350 Rotational constants (GHZ): 4.47661 1.75649 1.73979 Zero-point vibrational energy 426596.5 (Joules/Mol) 101.95900 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.74 221.22 304.55 409.66 410.60 (Kelvin) 471.68 507.02 543.86 599.63 626.57 637.70 821.07 1072.84 1287.85 1311.62 1385.75 1424.89 1450.57 1550.84 1639.74 1639.96 1758.18 1811.70 1864.08 1917.71 2007.38 2091.94 2093.06 2122.93 2136.10 2151.39 2152.36 2161.69 2185.67 2187.40 2204.89 3431.18 4441.42 4444.58 4445.39 4454.79 4523.63 4588.27 4592.40 4593.22 4598.53 4600.22 4605.92 Zero-point correction= 0.162482 (Hartree/Particle) Thermal correction to Energy= 0.170713 Thermal correction to Enthalpy= 0.171657 Thermal correction to Gibbs Free Energy= 0.130637 Sum of electronic and zero-point Energies= -306.231279 Sum of electronic and thermal Energies= -306.223048 Sum of electronic and thermal Enthalpies= -306.222104 Sum of electronic and thermal Free Energies= -306.263124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.124 30.275 86.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.346 24.314 19.088 Vibration 1 0.602 1.955 3.626 Vibration 2 0.619 1.898 2.625 Vibration 3 0.643 1.823 2.029 Vibration 4 0.683 1.702 1.505 Vibration 5 0.683 1.701 1.501 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.570 1.155 Vibration 8 0.748 1.517 1.047 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.815128D-60 -60.088774 -138.359516 Total V=0 0.444227D+15 14.647605 33.727358 Vib (Bot) 0.895960D-73 -73.047712 -168.198572 Vib (Bot) 1 0.224482D+01 0.351182 0.808626 Vib (Bot) 2 0.131734D+01 0.119697 0.275612 Vib (Bot) 3 0.937688D+00 -0.027942 -0.064338 Vib (Bot) 4 0.673545D+00 -0.171633 -0.395201 Vib (Bot) 5 0.671767D+00 -0.172781 -0.397843 Vib (Bot) 6 0.570695D+00 -0.243596 -0.560901 Vib (Bot) 7 0.522736D+00 -0.281717 -0.648678 Vib (Bot) 8 0.478982D+00 -0.319681 -0.736093 Vib (Bot) 9 0.422357D+00 -0.374320 -0.861903 Vib (Bot) 10 0.398377D+00 -0.399705 -0.920356 Vib (Bot) 11 0.389032D+00 -0.410015 -0.944095 Vib (Bot) 12 0.269510D+00 -0.569424 -1.311148 Vib (V=0) 0.488279D+02 1.688668 3.888302 Vib (V=0) 1 0.279983D+01 0.447132 1.029559 Vib (V=0) 2 0.190903D+01 0.280814 0.646597 Vib (V=0) 3 0.156267D+01 0.193866 0.446393 Vib (V=0) 4 0.133885D+01 0.126731 0.291808 Vib (V=0) 5 0.133742D+01 0.126268 0.290742 Vib (V=0) 6 0.125874D+01 0.099937 0.230114 Vib (V=0) 7 0.122336D+01 0.087555 0.201603 Vib (V=0) 8 0.119240D+01 0.076423 0.175972 Vib (V=0) 9 0.115451D+01 0.062398 0.143678 Vib (V=0) 10 0.113930D+01 0.056638 0.130414 Vib (V=0) 11 0.113352D+01 0.054429 0.125326 Vib (V=0) 12 0.106801D+01 0.028576 0.065798 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234651D+06 5.370423 12.365855 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000014677 -0.000020130 -0.000031300 2 6 -0.000002821 0.000024078 0.000000966 3 1 -0.000000781 -0.000005569 -0.000002454 4 1 -0.000001878 -0.000003178 -0.000004632 5 1 0.000000437 0.000001172 -0.000000737 6 6 -0.000010372 -0.000014423 0.000028402 7 1 0.000001406 0.000004825 -0.000002017 8 1 0.000003590 0.000003527 -0.000002280 9 1 0.000002136 0.000003861 -0.000006631 10 6 0.000022584 0.000005049 0.000001048 11 1 0.000001001 0.000001404 -0.000000720 12 1 -0.000002461 -0.000002438 -0.000003152 13 1 -0.000005425 -0.000001536 -0.000001781 14 6 0.000028705 0.000037765 0.000032702 15 1 -0.000021714 -0.000015770 -0.000002507 16 1 -0.000006421 -0.000025784 -0.000004241 17 6 0.000025905 0.000038227 -0.000058596 18 7 -0.000019214 -0.000031080 0.000057930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058596 RMS 0.000018823 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 --- 0.00104 0.00236 0.00321 0.00332 0.00612 Eigenvalues --- 0.01022 0.01210 0.01569 0.01716 0.02435 Eigenvalues --- 0.02926 0.05335 0.06357 0.06419 0.06553 Eigenvalues --- 0.06725 0.06894 0.07501 0.08052 0.08654 Eigenvalues --- 0.10271 0.10833 0.11018 0.11029 0.11908 Eigenvalues --- 0.12746 0.12767 0.15812 0.18583 0.19351 Eigenvalues --- 0.19882 0.22989 0.39720 0.42178 0.42476 Eigenvalues --- 0.55551 0.62357 0.65394 0.65695 0.76029 Eigenvalues --- 0.77868 0.83233 0.87272 0.90298 0.91536 Eigenvalues --- 0.93383 0.93991 2.74610 Angle between quadratic step and forces= 78.82 degrees. Linear search not attempted -- first point. TrRot= 0.000008 0.000014 0.000024 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.95666 -0.00001 0.00000 -0.00007 -0.00006 -0.95672 Y1 -3.16741 -0.00002 0.00000 -0.00010 -0.00008 -3.16749 Z1 0.01371 -0.00003 0.00000 -0.00010 -0.00007 0.01364 X2 0.00164 0.00000 0.00000 -0.00007 -0.00007 0.00157 Y2 -5.86278 0.00002 0.00000 0.00000 0.00002 -5.86277 Z2 -0.02863 0.00000 0.00000 -0.00018 -0.00016 -0.02878 X3 -0.68480 0.00000 0.00000 -0.00056 -0.00056 -0.68536 Y3 -6.76557 -0.00001 0.00000 -0.00023 -0.00022 -6.76579 Z3 -1.74746 0.00000 0.00000 0.00012 0.00014 -1.74732 X4 2.06211 0.00000 0.00000 -0.00007 -0.00007 2.06205 Y4 -5.83711 0.00000 0.00000 -0.00006 -0.00004 -5.83716 Z4 -0.01645 0.00000 0.00000 -0.00084 -0.00082 -0.01727 X5 -0.70972 0.00000 0.00000 0.00043 0.00044 -0.70928 Y5 -6.85439 0.00000 0.00000 0.00012 0.00013 -6.85426 Z5 1.62993 0.00000 0.00000 0.00010 0.00013 1.63007 X6 0.03331 -0.00001 0.00000 0.00007 0.00006 0.03338 Y6 -1.76756 -0.00001 0.00000 0.00009 0.00010 -1.76746 Z6 -2.27115 0.00003 0.00000 0.00018 0.00020 -2.27095 X7 -0.66842 0.00000 0.00000 0.00004 0.00004 -0.66838 Y7 0.16934 0.00000 0.00000 0.00009 0.00011 0.16945 Z7 -2.23004 0.00000 0.00000 0.00023 0.00025 -2.22978 X8 2.09335 0.00000 0.00000 0.00008 0.00007 2.09342 Y8 -1.78356 0.00000 0.00000 0.00023 0.00024 -1.78332 Z8 -2.22994 0.00000 0.00000 0.00032 0.00033 -2.22961 X9 -0.64287 0.00000 0.00000 0.00033 0.00031 -0.64255 Y9 -2.72385 0.00000 0.00000 0.00030 0.00032 -2.72354 Z9 -3.96489 -0.00001 0.00000 -0.00007 -0.00004 -3.96493 X10 -3.81730 0.00002 0.00000 0.00003 0.00003 -3.81726 Y10 -3.16282 0.00001 0.00000 -0.00006 -0.00005 -3.16287 Z10 -0.02911 0.00000 0.00000 -0.00019 -0.00015 -0.02926 X11 -4.51511 0.00000 0.00000 -0.00004 -0.00002 -4.51513 Y11 -4.16230 0.00000 0.00000 0.00030 0.00031 -4.16199 Z11 1.63050 0.00000 0.00000 0.00000 0.00005 1.63055 X12 -4.48011 0.00000 0.00000 -0.00003 -0.00002 -4.48013 Y12 -1.21170 0.00000 0.00000 -0.00008 -0.00007 -1.21176 Z12 -0.01913 0.00000 0.00000 -0.00066 -0.00061 -0.01975 X13 -4.43930 -0.00001 0.00000 -0.00003 -0.00003 -4.43933 Y13 -4.11283 0.00000 0.00000 -0.00043 -0.00042 -4.11324 Z13 -1.74704 0.00000 0.00000 0.00002 0.00006 -1.74698 X14 0.00143 0.00003 0.00000 -0.00003 -0.00001 0.00141 Y14 -1.81153 0.00004 0.00000 -0.00007 -0.00005 -1.81159 Z14 2.37219 0.00003 0.00000 0.00009 0.00012 2.37231 X15 -0.67626 -0.00002 0.00000 -0.00032 -0.00030 -0.67657 Y15 0.13929 -0.00002 0.00000 -0.00021 -0.00019 0.13909 Z15 2.29774 0.00000 0.00000 -0.00003 -0.00001 2.29773 X16 2.06656 -0.00001 0.00000 -0.00006 -0.00005 2.06652 Y16 -1.79923 -0.00003 0.00000 -0.00044 -0.00043 -1.79966 Z16 2.29804 0.00000 0.00000 -0.00003 -0.00002 2.29802 X17 -0.86918 0.00003 0.00000 0.00000 0.00003 -0.86915 Y17 -3.04293 0.00004 0.00000 0.00004 0.00005 -3.04288 Z17 4.68234 -0.00006 0.00000 0.00013 0.00016 4.68250 X18 -1.58207 -0.00002 0.00000 0.00017 0.00021 -1.58186 Y18 -4.05103 -0.00003 0.00000 0.00026 0.00027 -4.05076 Z18 6.49266 0.00006 0.00000 0.00039 0.00042 6.49308 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-2.409759D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|DAW1 1|18-Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int= ultrafine scf=conver=9||N(CH3)CH2CN FREQ||1,1|N,-0.506245,-1.676123,0. 007253|C,0.000867,-3.10245,-0.015148|H,-0.36238,-3.580187,-0.924716|H, 1.091224,-3.088866,-0.008704|H,-0.375569,-3.627189,0.862524|C,0.017629 ,-0.935355,-1.201842|H,-0.35371,0.089611,-1.180084|H,1.107752,-0.94382 1,-1.180033|H,-0.340191,-1.4414,-2.098128|C,-2.020026,-1.673694,-0.015 405|H,-2.389292,-2.202596,0.862823|H,-2.370772,-0.641203,-0.010125|H,- 2.349178,-2.176414,-0.924494|C,0.000756,-0.958621,1.255309|H,-0.357862 ,0.073708,1.215911|H,1.093579,-0.952109,1.21607|C,-0.459948,-1.610249, 2.477789|N,-0.837194,-2.143714,3.43577||Version=EM64W-G09RevD.01|HF=-3 06.393761|RMSD=4.974e-010|RMSF=1.882e-005|ZeroPoint=0.162482|Thermal=0 .1707128|Dipole=0.3809016,0.5384909,-2.1698448|DipoleDeriv=-0.3571486, -0.0046491,0.0052788,-0.0046874,-0.3604162,0.0075315,0.0522376,0.07387 8,-0.3690227,0.1118194,-0.121197,-0.0222884,-0.1278951,0.3535975,0.023 9815,0.0018773,0.0186554,0.0251846,0.0784842,0.0013059,-0.0553668,0.02 30251,0.0806078,0.0120682,-0.0414017,-0.0322944,0.0187355,-0.0009378,- 0.0016248,-0.0031642,-0.0578116,0.0479596,0.0007493,-0.0058188,-0.0058 498,0.1125008,0.0759971,0.0008868,0.0553596,0.0195581,0.0850736,0.0115 92,0.0357993,0.0359019,0.0560363,0.1219323,0.0668845,-0.1308023,0.0668 979,0.1692042,-0.1849859,-0.1008553,-0.1426094,0.2980699,0.0734074,0.0 518849,0.0315306,0.0265688,0.019008,0.0049855,0.0412512,-0.0415532,0.0 699263,0.0004205,0.0007558,-0.0058203,0.0260386,0.0920287,0.0313899,-0 .0529348,0.0250235,0.0699072,0.0786373,-0.0480695,-0.0277546,-0.048073 5,0.0446392,-0.0392646,0.0001205,0.00017,0.0482232,0.404998,-0.0241852 ,0.030118,-0.0174484,0.0604002,-0.0130433,0.0170315,0.0079989,0.025126 ,0.0776641,0.0201012,-0.0074848,0.0014502,0.083509,0.0560179,0.0219532 ,0.04568,0.0560409,0.0612253,-0.0358332,0.0017909,0.0203727,-0.0142015 ,-0.0026269,-0.0035968,-0.0073458,0.1124977,0.072736,0.0210183,0.02982 68,-0.0007395,0.086301,-0.0482142,-0.0166405,-0.0498454,0.0188324,0.20 06181,0.0474586,0.1115372,0.0474614,0.234244,0.1579094,0.0416265,0.058 9912,0.6589406,0.0918273,0.0442755,-0.017251,0.0110641,0.0717588,0.010 2376,-0.0024424,0.0438163,0.008153,0.0565824,-0.0014054,0.0154219,0.03 18145,0.106996,-0.0128557,0.0421159,0.0123007,0.0081684,0.0403521,-0.0 540291,0.0793676,-0.0540127,0.0021574,0.1121873,0.0451223,0.0637642,-0 .2170438,-0.1886154,0.0364219,-0.0902989,0.0364167,-0.1628671,-0.12765 97,-0.0754453,-0.1066821,-0.0002764|Polar=53.461376,1.5914238,54.58633 94,-3.4318104,-4.8524941,69.2621955|PG=C01 [X(C5H11N2)]|NImag=0||0.505 53467,0.00076186,0.50595524,-0.00663466,-0.00941561,0.49340158,-0.0974 6286,0.01675395,-0.00047624,0.61413839,0.01574817,-0.13524203,0.001081 11,0.07245368,0.43643151,-0.00009781,-0.00017689,-0.09221873,0.0016129 9,-0.00462181,0.64285326,0.00200278,0.00804905,0.01200475,-0.08457714, -0.04393102,-0.08506344,0.08460110,-0.00942545,-0.02224013,-0.02829936 ,-0.03769909,-0.09660219,-0.09290094,0.04010360,0.11203747,0.00108378, 0.00194677,0.00093506,-0.08120658,-0.10349513,-0.25130708,0.08802787,0 .10809171,0.26270452,-0.00987813,0.00112063,-0.00005268,-0.33062115,-0 .00705065,-0.00175373,-0.00700844,-0.00056260,0.00137380,0.35177387,0. 03777332,-0.00656587,0.00039346,-0.01956000,-0.05072279,-0.00036978,-0 .01373149,0.00114488,0.00202105,0.00646090,0.05874437,0.00100746,-0.00 040183,-0.00238102,-0.00171646,-0.00002915,-0.05095132,-0.02677561,0.0 0071063,0.00218400,0.00175887,0.00042087,0.04719702,0.00234477,0.00841 558,-0.01230327,-0.08828055,-0.04997407,0.08470704,0.00443410,0.006450 68,-0.00968211,-0.00733841,-0.01499574,0.02576087,0.08818199,-0.009847 77,-0.02246606,0.02675325,-0.04340789,-0.10896538,0.09977456,0.0059837 1,0.00947171,-0.01136689,-0.00043819,0.00142397,-0.00081049,0.04663027 ,0.12489385,-0.00183200,-0.00272557,0.00277996,0.08143052,0.11083784,- 0.23822414,0.01007062,0.01246342,-0.01713057,-0.00162521,-0.00248164,0 .00277330,-0.08794358,-0.11481118,0.24880420,-0.09748998,-0.00952247,0 .01517420,0.00586898,0.00301990,-0.00910509,-0.00010011,-0.00024680,0. 00003335,0.00025084,0.00163582,-0.00111450,-0.00115840,0.00298961,-0.0 0014017,0.61254500,-0.00952466,-0.10416454,0.02140273,-0.00971204,-0.0 2618930,0.02978018,-0.00044630,0.00103095,0.00105239,-0.00115500,0.001 45309,0.00012168,0.00211406,-0.00488138,-0.00079432,-0.03745114,0.5860 0890,0.01504267,0.02125314,-0.12505210,-0.00217952,0.01017014,-0.00058 726,0.00015250,-0.00231603,0.00082447,0.00042881,-0.00126916,0.0001492 5,0.00043520,-0.00224710,0.00013245,0.06197455,0.08765133,0.49642938,0 .00215138,-0.01499675,0.00102365,-0.00119307,-0.00077723,0.00192550,-0 .00010625,0.00013164,0.00009569,0.00033902,-0.00017400,0.00019453,0.00 085179,-0.00068696,0.00008011,-0.08654650,0.09672295,0.00304531,0.0862 2024,0.00381249,-0.01583235,0.00130617,-0.00184443,0.00012938,0.002727 44,0.00004283,0.00027401,-0.00000994,0.00003246,0.00010600,-0.00008103 ,0.00046151,-0.00053955,-0.00014846,0.09018885,-0.29485800,-0.00805800 ,-0.09757377,0.31599160,-0.00891463,0.03074382,-0.00481784,0.00242583, 0.00091677,-0.00455353,0.00025256,0.00024430,0.00013869,-0.00002584,-0 .00014323,-0.00015700,-0.00051959,0.00168195,0.00053760,0.00631401,-0. 01790113,-0.05085560,-0.00749270,0.00629829,0.05597132,-0.01033240,-0. 00059697,0.00089556,0.00027239,0.00101988,-0.00075322,-0.00011579,-0.0 0008760,0.00004779,0.00062539,-0.00033136,0.00006888,0.00032340,-0.000 04164,0.00003935,-0.33045402,0.00396275,-0.00862210,-0.00696382,-0.000 96236,-0.00123154,0.35178603,-0.01936723,-0.00337929,0.00140526,-0.001 81812,0.00112406,-0.00018175,-0.00008977,-0.00016806,-0.00003293,0.000 25861,-0.00049345,0.00063122,0.00025109,0.00000614,-0.00007918,0.01048 270,-0.05094384,0.00018798,0.02988866,0.00326199,0.00077399,-0.0037234 9,0.05043834,0.03198199,0.00185232,-0.00482187,0.00075595,-0.00156580, 0.00053608,-0.00026636,0.00015524,-0.00003605,-0.00025027,0.00040267,0 .00017530,-0.00004690,-0.00018256,-0.00006966,-0.01899416,-0.00000815, -0.05083442,0.00114225,-0.00090517,0.00024169,0.00842515,-0.00497599,0 .05592889,0.00203746,0.00584492,0.01391922,-0.00009903,0.00039653,-0.0 0024398,0.00044706,0.00015753,-0.00011380,-0.00012513,-0.00016978,-0.0 0023880,-0.00010803,0.00019207,0.00014423,-0.08339777,-0.04716438,-0.0 8234889,0.00424742,0.00542629,0.01043443,-0.00701053,-0.01518172,-0.02 609181,0.08376377,0.00585229,0.00616264,0.01971299,0.00017328,0.001493 16,0.00135861,-0.00021516,-0.00044780,0.00036415,0.00008230,-0.0001322 4,-0.00001243,0.00001409,0.00006725,-0.00010745,-0.04715978,-0.1167371 4,-0.11645738,-0.01120004,-0.01045938,-0.02398601,0.00144589,0.0007973 8,0.00184205,0.05156517,0.12018964,-0.00713694,-0.01006098,-0.02745612 ,-0.00021717,-0.00204929,0.00045036,0.00009241,0.00087991,0.00033706,- 0.00005105,0.00017992,-0.00007520,0.00018442,0.00010889,0.00026991,-0. 07496457,-0.10601750,-0.23249955,0.00020624,0.00026541,0.00245638,0.00 018058,0.00028338,0.00245511,0.08037813,0.11364651,0.25565649,-0.14125 293,0.00020499,0.00119111,-0.01938866,0.01253325,0.00043934,0.00105574 ,-0.00198953,-0.00031480,0.00097384,0.00008877,-0.00007667,0.00124904, -0.00206151,0.00003777,-0.02050368,-0.00630842,0.01030747,0.00127534,0 .00137209,-0.00172865,0.00080715,-0.00006896,0.00005694,0.00113594,0.0 0083199,-0.00185293,0.41050332,0.00121517,-0.09142132,-0.00008153,0.03 638596,-0.00210437,0.00027673,0.00081962,0.00069714,0.00043193,0.00195 180,-0.00633998,-0.00008959,0.00069154,0.00075407,-0.00028728,-0.01902 207,0.00020399,0.00133453,-0.00145684,0.00011562,0.00018512,-0.0011357 3,-0.00186897,0.00259046,0.00061291,0.00025681,-0.00089004,0.00051090, 0.63995340,-0.00012556,-0.00014965,-0.09226151,0.00009848,0.00050842,0 .00124136,0.00118272,-0.00063300,-0.00002642,0.00005781,-0.00013617,-0 .00015531,-0.00110864,0.00045664,-0.00001708,0.03108784,0.00134236,-0. 00058034,0.00008015,-0.00076778,0.00053767,0.00193071,0.00272658,-0.00 455389,0.00136046,0.00022266,0.00045096,-0.00495170,-0.00003321,0.6428 5375,-0.01930882,-0.01747991,0.02933921,0.00123808,-0.00207379,0.00080 332,-0.00010486,0.00022940,-0.00003819,0.00014894,0.00000675,-0.000253 69,-0.00034403,0.00075891,-0.00020970,-0.00607206,0.00125151,-0.002264 08,-0.00002440,-0.00016479,-0.00015671,-0.00031418,-0.00109943,0.00175 903,-0.00001713,0.00022422,0.00004102,-0.07734699,-0.03944858,0.065864 18,0.09154079,0.00076318,-0.00088218,-0.00266428,0.00069515,0.00076487 ,-0.00090209,0.00001200,0.00001917,-0.00013721,-0.00011169,-0.00011117 ,-0.00002235,0.00061145,0.00012591,0.00009925,0.00037207,0.00003206,-0 .00033841,0.00012807,0.00035405,-0.00010522,0.00004861,0.00062593,0.00 007203,0.00004631,-0.00002394,0.00021021,-0.04601265,-0.11970261,0.112 99569,0.04772132,0.12135199,-0.00196778,-0.00263883,0.00277652,-0.0002 8274,-0.00005696,-0.00002418,0.00012064,0.00008535,-0.00023350,-0.0000 9443,-0.00020623,0.00015008,0.00017348,-0.00017263,0.00050084,-0.00070 494,-0.00039659,0.00013191,-0.00008738,0.00001102,-0.00006936,-0.00016 712,0.00002535,0.00053776,-0.00014937,0.00010034,0.00026921,0.07740382 ,0.11358537,-0.23844116,-0.07898293,-0.12103017,0.24907924,-0.01919179 ,0.03456794,0.00035311,-0.00616796,-0.00243667,-0.00015090,-0.00001442 ,-0.00007450,0.00022655,-0.00025063,0.00212973,0.00004218,-0.00004884, -0.00006360,-0.00016224,0.00116186,0.00196090,-0.00133505,-0.00032086, -0.00069677,0.00046251,0.00017622,-0.00023139,-0.00012611,-0.00010029, -0.00016446,0.00018437,-0.07336375,0.07134465,0.00015400,0.00530395,-0 .01053012,-0.00178723,0.08712859,-0.00215459,0.00270550,0.00006845,-0. 00057417,0.00080110,0.00000974,-0.00017190,0.00010815,0.00019200,-0.00 002844,0.00049268,0.00002979,-0.00018212,0.00008656,-0.00015929,-0.000 83605,0.00053656,-0.00002062,-0.00008264,0.00047582,-0.00010030,-0.000 02562,0.00026886,-0.00007223,0.00009063,-0.00015341,0.00001143,0.08387 753,-0.30789240,-0.00148477,0.00402605,-0.01118797,-0.00234430,-0.0870 8165,0.32330045,-0.00070212,0.00080739,-0.00237547,-0.00005546,-0.0001 0225,-0.00015562,-0.00004860,0.00027726,0.00021817,0.00001400,0.000048 92,0.00063699,0.00006273,-0.00024617,0.00015030,0.00048937,-0.00100779 ,0.00014926,0.00057110,0.00027814,0.00018008,-0.00014127,0.00015568,-0 .00015749,0.00006653,-0.00022747,-0.00007363,0.00044179,-0.00133585,-0 .05094877,-0.00936180,0.02402326,0.00274637,-0.00008869,0.00149764,0.0 4719255,-0.01907538,-0.01690722,-0.03069517,0.00110211,-0.00198199,-0. 00100059,-0.00034333,0.00073886,0.00032181,0.00017179,-0.00000875,0.00 027762,-0.00007037,0.00024228,0.00004049,0.00112288,0.00018555,-0.0022 3491,-0.00010574,-0.00008068,0.00023705,0.00017649,0.00023195,0.000146 79,-0.00036319,-0.00012490,0.00079576,-0.06959024,-0.03243851,-0.05911 237,0.00500612,0.00665997,0.00838319,0.00472916,0.00360234,0.00959716, 0.08376537,0.00059384,-0.00111938,0.00187325,0.00084468,0.00065155,0.0 0091081,0.00062120,0.00014577,-0.00008265,-0.00010572,-0.00007810,0.00 004736,0.00002373,-0.00001515,0.00014195,-0.00001240,-0.00019689,-0.00 063062,-0.00009011,-0.00017625,-0.00019600,0.00014248,-0.00000854,0.00 031975,-0.00049121,0.00033418,0.00037717,-0.03869020,-0.11181843,-0.11 132655,0.00617216,0.00890651,0.01362318,-0.00957489,-0.01061924,-0.024 99287,0.03985709,0.11310931,0.00146307,0.00167751,0.00093734,0.0005115 2,-0.00015935,-0.00002907,-0.00018208,0.00027159,0.00052693,0.00010531 ,0.00027815,0.00021775,-0.00011712,-0.00008079,-0.00023368,0.00098060, 0.00038243,0.00082494,-0.00004847,0.00003136,-0.00003708,-0.00004169,0 .00008640,0.00013816,0.00038139,0.00000508,0.00033974,-0.07041133,-0.1 1120682,-0.25106664,-0.00748828,-0.01294708,-0.01713146,0.00145913,0.0 0198204,0.00220600,0.07247419,0.11920331,0.26244350,-0.09426595,-0.007 70008,-0.01387243,0.00532015,0.00241745,0.00916641,-0.00110046,0.00294 142,0.00018527,0.00021137,0.00145000,0.00124594,0.00013682,-0.00032751 ,-0.00013133,0.00507546,0.00593571,0.00675570,-0.00001281,0.00007587,- 0.00008531,0.00013518,0.00010820,0.00208261,-0.00131331,-0.00123312,0. 00245888,-0.01708713,-0.01732506,-0.03201803,0.00081671,-0.00047897,-0 .00056034,0.00115159,-0.00060365,-0.00044444,-0.00639060,0.00035289,0. 00102455,0.59169735,-0.00770144,-0.09967541,-0.01959678,-0.00938501,-0 .02237773,-0.03073832,0.00222014,-0.00522555,0.00115613,-0.00094001,0. 00144755,-0.00003461,-0.00071312,0.00053804,-0.00063996,0.00593375,0.0 0927124,0.00954626,0.00005566,0.00020040,0.00217988,0.00012825,0.00005 123,0.00064839,-0.00123399,-0.00218495,0.00347823,-0.00552079,0.000045 54,-0.00161401,-0.00008135,-0.00014077,-0.00033077,0.00178017,0.000509 85,0.00116369,0.00106848,0.00006436,0.00055916,-0.04473838,0.55993181, -0.00771405,-0.01089435,-0.09918188,0.00283948,-0.01242097,-0.00182463 ,-0.00012187,0.00211826,0.00043168,-0.00040010,0.00102583,0.00032371,- 0.00000306,0.00218693,0.00095547,-0.00572236,-0.00809795,-0.03703307,- 0.00049894,-0.00135626,0.00115666,-0.00111557,-0.00092292,0.00114980,0 .00148176,0.00209493,-0.00163599,-0.01265426,-0.00147200,-0.00182726,0 .00206713,0.00072590,0.00095656,0.00109700,-0.00003510,0.00032110,0.00 203678,0.00059188,0.00043146,-0.04955534,-0.07014633,0.43879195,0.0022 2114,-0.01466355,-0.00248686,-0.00109139,-0.00050704,-0.00189784,0.000 74264,-0.00064219,0.00001342,0.00030025,-0.00016137,-0.00016069,-0.000 07626,0.00007836,-0.00000797,-0.00002529,0.00003204,0.00057214,0.00045 503,0.00004491,0.00018046,-0.00014311,0.00030703,-0.00004226,-0.000144 91,-0.00022050,0.00010001,0.00135766,-0.00152561,0.00008328,-0.0001439 9,-0.00007768,0.00002967,-0.00029294,0.00005383,-0.00051105,-0.0000680 8,0.00018207,0.00008549,-0.08212174,0.09203373,-0.00284602,0.08280819, 0.00406380,-0.01637046,-0.00340644,-0.00164140,0.00053698,-0.00230315, 0.00032087,-0.00053028,0.00009979,0.00004860,0.00008419,0.00003035,0.0 0000229,0.00010112,0.00008625,0.00021237,0.00053839,0.00143634,0.00003 676,0.00068320,-0.00022268,0.00001354,-0.00002258,-0.00013268,-0.00018 407,0.00023525,0.00001554,0.00102445,0.00011549,0.00086851,-0.00011135 ,-0.00014627,-0.00002766,-0.00064727,0.00042775,-0.00025655,-0.0000934 9,0.00032266,0.00000426,0.08669858,-0.28750148,0.00825613,-0.09172960, 0.31060722,0.00834142,-0.03005529,-0.00468338,-0.00265455,-0.00100948, -0.00500680,0.00058279,-0.00167609,0.00038392,-0.00002417,0.00019933,- 0.00002791,-0.00007409,-0.00001691,-0.00006369,0.00012984,-0.00235898, 0.00138907,-0.00023991,0.00033772,-0.00091801,0.00007939,0.00010711,-0 .00014037,-0.00004398,0.00024869,0.00008935,0.00180948,-0.00013708,0.0 0063847,-0.00021209,0.00010327,-0.00007926,-0.00048137,0.00014393,0.00 012488,0.00008689,0.00009265,-0.00004035,-0.00683750,0.01887295,-0.048 06159,0.00574670,-0.01146729,0.06024003,-0.01098345,-0.00060208,-0.002 38904,0.00040934,0.00068807,0.00078948,0.00025153,0.00001956,-0.000024 24,0.00053136,-0.00032398,-0.00006453,-0.00008547,-0.00009070,-0.00003 703,0.00039888,0.00036131,0.00116297,-0.00013647,0.00001613,-0.0001092 2,0.00065524,0.00010802,-0.00027865,0.00032021,-0.00001933,-0.00001889 ,0.00103191,-0.00089108,-0.00153613,0.00005690,0.00004925,0.00008466,0 .00014293,-0.00000672,0.00008216,-0.00028722,-0.00004331,0.00008945,-0 .32087043,0.00216902,0.00869530,-0.00775472,-0.00002506,0.00064218,0.3 4296977,-0.01930857,-0.00319828,-0.00348953,-0.00186720,0.00106683,0.0 0036608,0.00029535,0.00000362,0.00008226,0.00036179,-0.00041538,-0.000 55798,-0.00005617,-0.00020473,0.00001740,0.00018179,0.00011531,0.00102 154,0.00030981,-0.00002974,-0.00008483,0.00011497,0.00051417,0.0000945 9,-0.00005573,-0.00022996,0.00009979,0.00024376,-0.00158641,-0.0025563 2,0.00012576,-0.00003170,0.00002168,-0.00021676,0.00024037,-0.00014199 ,-0.00100682,0.00050045,0.00004522,0.00750297,-0.04875004,0.00006108,0 .02960056,0.00271658,-0.00121613,0.00034126,0.05046940,-0.03113986,-0. 00217637,-0.00469819,-0.00073445,0.00166129,0.00063638,0.00005820,0.00 011232,-0.00004020,0.00029983,-0.00040416,0.00012610,0.00016659,-0.000 16645,-0.00007860,-0.00226757,-0.00066695,0.00137941,0.00007376,0.0001 1207,-0.00013938,0.00041967,-0.00010967,-0.00087638,0.00024887,0.00004 181,0.00008911,-0.00006580,-0.00284198,-0.00500601,0.00000872,-0.00007 542,-0.00006360,0.00019528,0.00004365,-0.00002777,-0.00177462,-0.00000 870,0.00038324,0.02003258,-0.00014890,-0.04803824,-0.00136954,0.000201 69,0.00114883,-0.01267782,0.00159517,0.06019540,0.00395947,0.00892829, -0.00432713,0.00034499,0.00074141,0.00078454,-0.00007045,-0.00009503,- 0.00003799,-0.00017390,-0.00015176,0.00017823,0.00024040,-0.00014488,0 .00016596,-0.00110759,-0.00125872,-0.00119588,-0.00010141,-0.00018494, 0.00001432,0.00035638,-0.00006571,-0.00026469,0.00089337,0.00020040,-0 .00051557,0.00030831,0.00033205,-0.00303766,-0.00076718,-0.00040405,-0 .00125937,-0.00012785,0.00006717,0.00004492,-0.00012160,0.00008644,-0. 00008386,-0.09574458,-0.03040709,0.05694628,0.00471196,0.00163574,-0.0 0887818,-0.00770879,-0.01817328,0.03136644,0.25709815,0.00892459,0.010 28472,-0.00610703,0.00034625,0.00069014,-0.00294221,0.00010466,-0.0001 2505,-0.00010219,0.00005107,-0.00015516,0.00011158,-0.00004825,-0.0009 9308,-0.00127798,-0.00126033,-0.00200050,-0.00169276,-0.00022742,0.000 26772,-0.00027563,-0.00002315,-0.00018994,-0.00007822,0.00020102,0.001 03542,-0.00072995,0.00072858,0.00072460,-0.00024284,-0.00049906,0.0000 3664,-0.00028130,-0.00013402,-0.00020213,0.00020618,-0.00011298,-0.000 07302,-0.00007014,-0.03040633,-0.11726333,0.08055093,-0.01377789,-0.01 355754,0.03012745,-0.00275930,-0.00114837,0.00168556,0.22183097,0.4139 7695,0.00693612,0.00983450,-0.04672049,0.00003973,0.00036963,-0.001239 40,-0.00009788,0.00055056,-0.00001590,0.00024267,-0.00002500,-0.000082 43,0.00029680,-0.00046458,-0.00037671,-0.00328635,-0.00464791,-0.00430 783,-0.00011125,0.00000728,0.00028346,0.00004436,-0.00010244,0.0002830 8,0.00088530,0.00125145,-0.00123553,0.00033844,0.00016432,-0.00124597, -0.00053904,0.00011400,-0.00039301,-0.00010507,0.00021929,-0.00008310, 0.00055100,0.00009069,-0.00001553,0.05382569,0.07613435,-0.20709195,0. 00115208,0.00856663,-0.00381419,0.00769102,0.00394418,-0.00380901,-0.4 0272343,-0.56952179,1.14903453,-0.00100998,-0.00217819,-0.00066335,0.0 0018737,-0.00028588,-0.00016204,0.00000630,0.00005011,0.00000836,0.000 06912,0.00006292,-0.00013363,-0.00025194,0.00023545,0.00008020,0.00043 150,0.00049389,0.00030310,-0.00002889,0.00003431,-0.00005695,0.0000199 9,0.00000956,0.00001049,-0.00016591,-0.00005235,0.00013528,-0.00116486 ,-0.00062112,-0.00000954,0.00033215,0.00050780,-0.00015185,0.00008503, 0.00003001,-0.00001632,0.00034183,0.00013123,-0.00020189,0.01436239,-0 .00466802,0.00546783,-0.00073445,0.00037524,0.00202713,0.00105847,0.00 160653,-0.00284028,-0.16198968,-0.18293840,0.33485981,0.14845157,-0.00 217899,-0.00255080,-0.00093611,-0.00014360,-0.00148579,-0.00006722,0.0 0001263,0.00040618,-0.00021127,0.00002416,0.00011741,-0.00006402,0.000 30317,0.00059670,-0.00013379,0.00049420,0.00078111,0.00042881,-0.00000 779,0.00003548,-0.00000909,0.00005157,-0.00001342,-0.00005669,-0.00005 249,-0.00020290,0.00019138,-0.00076426,-0.00013216,-0.00017654,0.00044 218,0.00000950,0.00003315,0.00006868,0.00010151,-0.00014725,0.00016883 ,0.00007020,-0.00006234,-0.00467001,0.01105925,0.00773401,0.00097290,0 .00175979,-0.00229583,0.00100893,-0.00003211,0.00114503,-0.18293702,-0 .29130806,0.47351484,0.18720691,0.28078812,0.00040889,0.00057991,0.005 83815,-0.00019132,-0.00003501,0.00040432,0.00001078,-0.00013514,0.0001 0521,-0.00000364,0.00006517,-0.00010331,0.00001123,-0.00039649,-0.0007 0988,0.00011593,0.00016416,0.00034004,0.00004036,-0.00004827,0.0000442 5,-0.00005894,0.00002195,0.00004425,-0.00006969,-0.00009852,0.00011235 ,0.00002998,-0.00019309,0.00040815,-0.00037611,-0.00012139,-0.00071296 ,0.00006250,0.00001864,-0.00010384,-0.00013107,-0.00003461,0.00010477, 0.00672711,0.00951064,0.00017622,0.00135898,-0.00174904,-0.00117900,-0 .00210168,0.00069779,-0.00118107,0.33282306,0.47064034,-0.87917002,-0. 33865636,-0.47888705,0.87558237||0.00001468,0.00002013,0.00003130,0.00 000282,-0.00002408,-0.00000097,0.00000078,0.00000557,0.00000245,0.0000 0188,0.00000318,0.00000463,-0.00000044,-0.00000117,0.00000074,0.000010 37,0.00001442,-0.00002840,-0.00000141,-0.00000483,0.00000202,-0.000003 59,-0.00000353,0.00000228,-0.00000214,-0.00000386,0.00000663,-0.000022 58,-0.00000505,-0.00000105,-0.00000100,-0.00000140,0.00000072,0.000002 46,0.00000244,0.00000315,0.00000542,0.00000154,0.00000178,-0.00002870, -0.00003777,-0.00003270,0.00002171,0.00001577,0.00000251,0.00000642,0. 00002578,0.00000424,-0.00002590,-0.00003823,0.00005860,0.00001921,0.00 003108,-0.00005793|||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 14 minutes 41.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:36:14 2013.