Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of func tional groups\JLS_N(CH3)3(CH2CN)_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 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; ------------------------ N(CH3)3(CH2CN) frequency ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.58614 -0.88696 -1.2374 H 0.65678 -0.25041 -2.11994 H 1.41769 -1.5909 -1.21589 H -0.36227 -1.42349 -1.23364 C 1.97485 0.73923 0.00018 H 2.02711 1.35984 -0.89481 H 2.02677 1.36 0.89508 H 2.79146 0.01773 0.0004 C -0.4683 1.00179 -0.00023 H -0.35389 1.62889 0.88831 H -0.35388 1.62851 -0.88904 C 0.58572 -0.88682 1.23747 H 1.41723 -1.59081 1.21629 H 0.65613 -0.25018 2.11996 H -0.36272 -1.4233 1.23347 N 0.66687 -0.01846 0. C -1.77678 0.35435 -0.00008 N -2.80546 -0.18088 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586137 -0.886961 -1.237400 2 1 0 0.656782 -0.250405 -2.119940 3 1 0 1.417692 -1.590898 -1.215894 4 1 0 -0.362266 -1.423494 -1.233639 5 6 0 1.974847 0.739228 0.000180 6 1 0 2.027105 1.359841 -0.894808 7 1 0 2.026767 1.359997 0.895079 8 1 0 2.791460 0.017733 0.000397 9 6 0 -0.468298 1.001789 -0.000229 10 1 0 -0.353885 1.628885 0.888311 11 1 0 -0.353880 1.628506 -0.889036 12 6 0 0.585715 -0.886823 1.237467 13 1 0 1.417233 -1.590814 1.216286 14 1 0 0.656133 -0.250178 2.119962 15 1 0 -0.362721 -1.423297 1.233473 16 7 0 0.666868 -0.018460 0.000001 17 6 0 -1.776776 0.354350 -0.000078 18 7 0 -2.805462 -0.180881 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090445 0.000000 3 H 1.089713 1.786954 0.000000 4 H 1.089656 1.788890 1.787901 0.000000 5 C 2.470751 2.685438 2.686772 3.414934 0.000000 6 H 2.691074 2.443691 3.030073 3.683864 1.090365 7 H 3.416387 3.682471 3.678989 4.241078 1.090364 8 H 2.685901 3.020692 2.440143 3.680485 1.089684 9 C 2.491947 2.706838 3.428823 2.722965 2.457213 10 H 3.425167 3.688191 4.234757 3.717494 2.646367 11 H 2.707871 2.463101 3.689155 3.071404 2.646600 12 C 2.474867 3.417932 2.684565 2.700564 2.470751 13 H 2.684531 3.674967 2.432180 3.032614 2.686809 14 H 3.417934 4.239902 3.674974 3.696004 2.685406 15 H 2.700593 3.696003 3.032715 2.467112 3.414930 16 N 1.513926 2.132616 2.124782 2.134269 1.511589 17 C 2.941968 3.283557 3.932788 2.585196 3.771314 18 N 3.678683 4.060321 4.615369 3.005864 4.868055 6 7 8 9 10 6 H 0.000000 7 H 1.789887 0.000000 8 H 1.785185 1.785185 0.000000 9 C 2.674978 2.674928 3.405053 0.000000 10 H 2.986806 2.395799 3.643816 1.093546 0.000000 11 H 2.396102 2.987079 3.644015 1.093546 1.777347 12 C 3.416387 2.691108 2.685866 2.491925 2.708052 13 H 3.678998 3.030180 2.440145 3.428808 3.689294 14 H 3.682467 2.443694 3.020588 2.706839 2.463327 15 H 4.241074 3.683869 3.680476 2.722905 3.071649 16 N 2.133223 2.133221 2.124900 1.526273 2.131848 17 C 4.034980 4.034795 4.580621 1.459895 2.106726 18 N 5.150558 5.150327 5.600445 2.619359 3.174041 11 12 13 14 15 11 H 0.000000 12 C 3.425162 0.000000 13 H 4.234766 1.089713 0.000000 14 H 3.688312 1.090446 1.786955 0.000000 15 H 3.717341 1.089656 1.787902 1.788892 0.000000 16 N 2.131856 1.513923 2.124781 2.132614 2.134262 17 C 2.106740 2.941665 3.932543 3.283149 2.584807 18 N 3.174045 3.678274 4.615015 4.059752 3.005325 16 17 18 16 N 0.000000 17 C 2.471919 0.000000 18 N 3.476127 1.159598 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 6 0 0.586137 -0.886961 -1.237400 2 1 0 0.656782 -0.250405 -2.119940 3 1 0 1.417692 -1.590898 -1.215894 4 1 0 -0.362266 -1.423494 -1.233639 5 6 0 1.974847 0.739228 0.000180 6 1 0 2.027105 1.359841 -0.894808 7 1 0 2.026767 1.359997 0.895079 8 1 0 2.791460 0.017733 0.000397 9 6 0 -0.468298 1.001789 -0.000229 10 1 0 -0.353885 1.628885 0.888311 11 1 0 -0.353880 1.628506 -0.889036 12 6 0 0.585715 -0.886823 1.237467 13 1 0 1.417233 -1.590814 1.216286 14 1 0 0.656133 -0.250178 2.119962 15 1 0 -0.362721 -1.423297 1.233473 16 7 0 0.666868 -0.018460 0.000001 17 6 0 -1.776776 0.354350 -0.000078 18 7 0 -2.805462 -0.180881 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766420 1.7564953 1.7397647 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9095678067 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 on. 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393763812 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -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= 5.27D+01 3.81D+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= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.92D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 20 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.05D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 5.17D-13 1.71D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.16D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 294 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. ********************************************************************** Orbital symmetries: Occupied (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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51514 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21471 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93739 -0.83534 -0.74402 -0.72369 Alpha occ. eigenvalues -- -0.71781 -0.66918 -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 -- -0.18181 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03691 -0.03557 Alpha virt. eigenvalues -- -0.02098 -0.02022 -0.01672 0.00412 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03898 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39370 0.41895 0.44265 0.47140 0.49041 Alpha virt. eigenvalues -- 0.52000 0.52642 0.54753 0.57856 0.58817 Alpha virt. eigenvalues -- 0.60939 0.61922 0.63653 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68194 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77623 0.77827 0.80148 Alpha virt. eigenvalues -- 0.81862 0.82385 0.99767 1.02748 1.09797 Alpha virt. eigenvalues -- 1.24653 1.25284 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34490 1.37105 1.45168 1.52358 Alpha virt. eigenvalues -- 1.55032 1.60008 1.60936 1.61380 1.63367 Alpha virt. eigenvalues -- 1.65754 1.66705 1.68694 1.68962 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82007 1.82652 1.83825 Alpha virt. eigenvalues -- 1.86022 1.86807 1.89078 1.89093 1.90518 Alpha virt. eigenvalues -- 1.90878 1.92031 1.94662 1.97169 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11242 2.16833 2.20410 2.21351 Alpha virt. eigenvalues -- 2.31456 2.38773 2.40795 2.43291 2.43653 Alpha virt. eigenvalues -- 2.45538 2.46560 2.47906 2.49435 2.53359 Alpha virt. eigenvalues -- 2.61616 2.65559 2.67046 2.67456 2.71159 Alpha virt. eigenvalues -- 2.71236 2.73178 2.76835 2.80025 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03132 3.03354 3.15007 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21975 3.22348 3.23272 3.29899 Alpha virt. eigenvalues -- 3.31099 3.90482 3.97324 4.09729 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33554 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953241 0.388589 0.389957 0.387883 -0.043509 -0.002932 2 H 0.388589 0.497745 -0.022774 -0.021645 -0.002728 0.003107 3 H 0.389957 -0.022774 0.490770 -0.020524 -0.002941 -0.000404 4 H 0.387883 -0.021645 -0.020524 0.469166 0.003515 0.000025 5 C -0.043509 -0.002728 -0.002941 0.003515 4.926286 0.389362 6 H -0.002932 0.003107 -0.000404 0.000025 0.389362 0.495953 7 H 0.003738 0.000011 0.000032 -0.000174 0.389363 -0.023095 8 H -0.003011 -0.000379 0.002966 -0.000007 0.391936 -0.022245 9 C -0.042354 -0.001305 0.003877 -0.006124 -0.045880 -0.003096 10 H 0.003579 0.000015 -0.000144 0.000103 -0.002247 -0.000471 11 H -0.002920 0.003119 -0.000046 -0.000257 -0.002247 0.003454 12 C -0.044243 0.003663 -0.003286 -0.002683 -0.043510 0.003738 13 H -0.003286 0.000030 0.003275 -0.000363 -0.002941 0.000032 14 H 0.003663 -0.000188 0.000030 0.000029 -0.002727 0.000011 15 H -0.002682 0.000029 -0.000363 0.002659 0.003515 -0.000174 16 N 0.229823 -0.029741 -0.028146 -0.027981 0.234966 -0.028732 17 C -0.005725 -0.001202 0.000176 0.009683 0.004182 0.000126 18 N -0.001583 -0.000019 0.000025 0.002227 -0.000043 0.000001 7 8 9 10 11 12 1 C 0.003738 -0.003011 -0.042354 0.003579 -0.002920 -0.044243 2 H 0.000011 -0.000379 -0.001305 0.000015 0.003119 0.003663 3 H 0.000032 0.002966 0.003877 -0.000144 -0.000046 -0.003286 4 H -0.000174 -0.000007 -0.006124 0.000103 -0.000257 -0.002683 5 C 0.389363 0.391936 -0.045880 -0.002247 -0.002247 -0.043510 6 H -0.023095 -0.022245 -0.003096 -0.000471 0.003454 0.003738 7 H 0.495952 -0.022244 -0.003099 0.003456 -0.000470 -0.002932 8 H -0.022244 0.488267 0.003616 -0.000018 -0.000018 -0.003011 9 C -0.003099 0.003616 5.056418 0.386236 0.386231 -0.042359 10 H 0.003456 -0.000018 0.386236 0.471674 -0.020948 -0.002920 11 H -0.000470 -0.000018 0.386231 -0.020948 0.471669 0.003579 12 C -0.002932 -0.003011 -0.042359 -0.002920 0.003579 4.953262 13 H -0.000404 0.002966 0.003877 -0.000047 -0.000144 0.389953 14 H 0.003107 -0.000379 -0.001301 0.003117 0.000015 0.388590 15 H 0.000025 -0.000007 -0.006128 -0.000257 0.000103 0.387880 16 N -0.028732 -0.028046 0.221279 -0.031018 -0.031016 0.229824 17 C 0.000126 -0.000216 0.258850 -0.029253 -0.029246 -0.005728 18 N 0.000001 0.000000 -0.080167 -0.000374 -0.000373 -0.001586 13 14 15 16 17 18 1 C -0.003286 0.003663 -0.002682 0.229823 -0.005725 -0.001583 2 H 0.000030 -0.000188 0.000029 -0.029741 -0.001202 -0.000019 3 H 0.003275 0.000030 -0.000363 -0.028146 0.000176 0.000025 4 H -0.000363 0.000029 0.002659 -0.027981 0.009683 0.002227 5 C -0.002941 -0.002727 0.003515 0.234966 0.004182 -0.000043 6 H 0.000032 0.000011 -0.000174 -0.028732 0.000126 0.000001 7 H -0.000404 0.003107 0.000025 -0.028732 0.000126 0.000001 8 H 0.002966 -0.000379 -0.000007 -0.028046 -0.000216 0.000000 9 C 0.003877 -0.001301 -0.006128 0.221279 0.258850 -0.080167 10 H -0.000047 0.003117 -0.000257 -0.031018 -0.029253 -0.000374 11 H -0.000144 0.000015 0.000103 -0.031016 -0.029246 -0.000373 12 C 0.389953 0.388590 0.387880 0.229824 -0.005728 -0.001586 13 H 0.490776 -0.022775 -0.020522 -0.028146 0.000176 0.000025 14 H -0.022775 0.497743 -0.021644 -0.029743 -0.001204 -0.000019 15 H -0.020522 -0.021644 0.469156 -0.027981 0.009690 0.002230 16 N -0.028146 -0.029743 -0.027981 6.853179 -0.037557 -0.001097 17 C 0.000176 -0.001204 0.009690 -0.037557 4.680666 0.792326 18 N 0.000025 -0.000019 0.002230 -0.001097 0.792326 6.682905 Mulliken charges: 1 1 C -0.208226 2 H 0.183672 3 H 0.187522 4 H 0.204467 5 C -0.194349 6 H 0.185339 7 H 0.185338 8 H 0.189829 9 C -0.088570 10 H 0.219514 11 H 0.219516 12 C -0.208230 13 H 0.187518 14 H 0.183674 15 H 0.204472 16 N -0.411136 17 C 0.354129 18 N -0.394477 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367435 5 C 0.366156 9 C 0.350460 12 C 0.367433 16 N -0.411136 17 C 0.354129 18 N -0.394477 APT charges: 1 1 C 0.163498 2 H 0.053181 3 H 0.059284 4 H 0.072387 5 C 0.196364 6 H 0.054120 7 H 0.054118 8 H 0.057179 9 C 0.364571 10 H 0.057247 11 H 0.057250 12 C 0.163477 13 H 0.059282 14 H 0.053184 15 H 0.072396 16 N -0.362108 17 C -0.058187 18 N -0.117243 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348349 5 C 0.361781 9 C 0.479069 12 C 0.348338 16 N -0.362108 17 C -0.058187 18 N -0.117243 Electronic spatial extent (au): = 802.1786 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= -0.0002 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9025 YY= -33.6699 ZZ= -34.6166 XY= -1.8542 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7265 ZZ= 1.7797 XY= -1.8542 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0454 YYY= 1.2395 ZZZ= -0.0008 XYY= 5.5352 XXY= 5.1576 XXZ= -0.0004 XZZ= 5.7465 YZZ= -0.9999 YYZ= -0.0001 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1876 YYYY= -189.5853 ZZZZ= -178.0648 XXXY= -9.8138 XXXZ= 0.0049 YYYX= -3.1046 YYYZ= 0.0020 ZZZX= -0.0027 ZZZY= -0.0012 XXYY= -126.8843 XXZZ= -134.7251 YYZZ= -55.9440 XXYZ= -0.0003 YYXZ= 0.0006 ZZXY= -0.0590 N-N= 3.159095678067D+02 E-N=-1.330078210050D+03 KE= 3.033946220931D+02 Exact polarizability: 70.470 4.181 54.502 -0.001 -0.001 52.335 Approx polarizability: 102.537 12.619 79.843 -0.002 -0.002 72.359 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 --- -3.4673 -0.0007 -0.0005 0.0006 6.6733 9.2325 Low frequencies --- 91.6982 153.9764 210.6321 Diagonal vibrational polarizability: 6.6040117 7.1916186 21.2524913 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 -- 91.6932 153.9763 210.6316 Red. masses -- 3.0490 5.3768 1.0738 Frc consts -- 0.0151 0.0751 0.0281 IR Inten -- 6.1536 8.5349 0.3932 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.07 0.19 -0.08 0.01 0.02 0.01 -0.01 2 1 0.37 0.01 -0.05 0.10 -0.08 0.00 -0.28 0.05 -0.01 3 1 0.08 -0.07 0.08 0.29 0.04 0.01 0.21 0.22 -0.17 4 1 0.10 0.10 -0.24 0.26 -0.21 0.01 0.16 -0.23 0.12 5 6 0.00 0.00 0.12 -0.05 0.13 0.00 0.00 0.00 0.03 6 1 0.06 0.09 0.19 -0.15 0.14 0.00 0.17 -0.26 -0.14 7 1 -0.06 -0.09 0.19 -0.15 0.14 0.00 -0.17 0.26 -0.14 8 1 0.00 0.00 0.10 0.06 0.26 0.00 0.00 0.00 0.40 9 6 0.00 0.00 -0.19 -0.04 -0.17 0.00 0.00 0.00 -0.02 10 1 0.04 0.16 -0.31 -0.07 -0.16 0.00 -0.02 -0.01 0.00 11 1 -0.04 -0.16 -0.31 -0.07 -0.16 0.00 0.02 0.01 0.00 12 6 -0.15 -0.01 -0.07 0.19 -0.08 -0.01 -0.02 -0.01 -0.01 13 1 -0.08 0.07 0.08 0.29 0.04 -0.01 -0.21 -0.22 -0.17 14 1 -0.37 -0.01 -0.05 0.10 -0.08 0.00 0.28 -0.05 -0.01 15 1 -0.10 -0.10 -0.24 0.26 -0.21 -0.01 -0.16 0.23 0.12 16 7 0.00 0.00 -0.05 0.06 -0.06 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.02 -0.08 -0.10 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 0.26 -0.30 0.33 0.00 0.00 0.00 0.05 4 5 6 A A A Frequencies -- 283.7925 285.0502 327.7254 Red. masses -- 1.0428 1.0463 2.9805 Frc consts -- 0.0495 0.0501 0.1886 IR Inten -- 0.0883 0.0610 0.7255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.16 -0.08 2 1 0.25 -0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 0.01 3 1 -0.15 -0.16 0.11 -0.21 -0.25 0.20 0.03 0.19 -0.24 4 1 -0.11 0.20 -0.14 -0.15 0.31 -0.22 0.02 0.12 -0.10 5 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.16 -0.17 0.00 6 1 0.18 -0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 7 1 -0.18 0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 8 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 -0.35 0.00 9 6 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 10 1 0.01 -0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 11 1 -0.01 0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 12 6 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.16 0.08 13 1 0.15 0.15 0.11 -0.21 -0.25 -0.20 0.03 0.19 0.24 14 1 -0.24 0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 -0.01 15 1 0.11 -0.19 -0.14 -0.15 0.31 0.22 0.02 0.12 0.10 16 7 0.00 0.00 -0.01 0.01 0.01 0.00 0.03 0.04 0.00 17 6 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.02 -0.18 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 0.01 0.00 7 8 9 A A A Frequencies -- 352.1202 378.1998 416.7263 Red. masses -- 2.8565 2.6789 3.5571 Frc consts -- 0.2087 0.2258 0.3640 IR Inten -- 0.0355 0.0476 0.3625 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.04 -0.02 -0.05 0.00 -0.02 -0.16 0.01 -0.01 2 1 0.20 -0.06 -0.03 -0.13 0.01 -0.02 -0.22 0.03 0.00 3 1 0.31 0.09 0.10 -0.04 0.02 -0.09 -0.27 -0.11 -0.16 4 1 0.28 -0.19 -0.10 -0.04 -0.01 0.05 -0.24 0.16 0.13 5 6 0.00 0.00 -0.16 0.00 0.00 0.08 -0.01 0.16 0.00 6 1 -0.13 -0.02 -0.18 0.10 -0.01 0.07 -0.15 0.18 0.00 7 1 0.13 0.02 -0.18 -0.10 0.01 0.07 -0.15 0.18 0.00 8 1 0.00 0.00 -0.26 0.00 0.00 0.18 0.13 0.33 0.00 9 6 0.00 0.00 0.13 0.00 0.00 -0.10 0.12 -0.11 0.00 10 1 0.12 -0.09 0.18 0.22 0.38 -0.41 0.03 -0.10 0.00 11 1 -0.12 0.09 0.18 -0.22 -0.38 -0.41 0.03 -0.10 0.00 12 6 -0.19 0.04 -0.02 0.05 0.00 -0.02 -0.16 0.01 0.01 13 1 -0.31 -0.09 0.10 0.04 -0.02 -0.09 -0.27 -0.11 0.16 14 1 -0.20 0.06 -0.03 0.13 -0.01 -0.02 -0.22 0.03 0.00 15 1 -0.28 0.19 -0.10 0.04 0.01 0.05 -0.24 0.16 -0.13 16 7 0.00 0.00 -0.03 0.00 0.00 -0.01 0.08 -0.02 0.00 17 6 0.00 0.00 0.20 0.00 0.00 0.31 0.21 -0.24 0.00 18 7 0.00 0.00 -0.07 0.00 0.00 -0.16 0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.4479 442.9469 570.7442 Red. masses -- 2.6561 2.2899 4.0965 Frc consts -- 0.2967 0.2647 0.7862 IR Inten -- 0.9267 0.0321 1.7444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.18 0.03 0.15 0.09 -0.05 -0.03 -0.07 2 1 -0.08 -0.29 0.01 0.05 0.28 0.18 -0.17 0.05 -0.02 3 1 -0.06 -0.08 0.30 0.03 0.16 -0.01 -0.15 -0.16 -0.31 4 1 -0.04 -0.03 0.38 0.04 0.14 -0.04 -0.14 0.13 0.09 5 6 0.17 0.02 0.00 0.00 0.00 -0.14 0.22 0.15 0.00 6 1 0.26 0.00 -0.01 -0.20 -0.14 -0.26 0.10 0.16 0.00 7 1 0.26 0.00 0.01 0.20 0.14 -0.26 0.10 0.16 0.00 8 1 0.06 -0.11 0.00 0.00 0.00 -0.24 0.32 0.26 0.00 9 6 -0.06 0.06 0.00 0.00 0.00 -0.08 0.02 -0.11 0.00 10 1 -0.14 0.07 0.01 -0.05 0.25 -0.25 0.11 -0.11 -0.02 11 1 -0.14 0.07 -0.01 0.05 -0.25 -0.25 0.11 -0.11 0.02 12 6 -0.03 -0.05 -0.18 -0.03 -0.15 0.09 -0.05 -0.03 0.07 13 1 -0.06 -0.08 -0.30 -0.03 -0.16 -0.01 -0.15 -0.16 0.31 14 1 -0.08 -0.29 -0.01 -0.05 -0.28 0.18 -0.17 0.05 0.02 15 1 -0.04 -0.03 -0.38 -0.04 -0.14 -0.04 -0.14 0.13 -0.09 16 7 0.05 0.15 0.00 0.00 0.00 0.15 0.19 -0.09 0.00 17 6 -0.02 -0.08 0.00 0.00 0.00 -0.03 -0.24 0.22 0.00 18 7 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.12 0.00 13 14 15 A A A Frequencies -- 745.7593 895.5045 911.6313 Red. masses -- 4.2050 3.2325 2.6638 Frc consts -- 1.3779 1.5273 1.3043 IR Inten -- 0.2513 28.0000 19.5193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 -0.23 0.05 0.01 0.05 0.01 0.13 0.14 2 1 0.02 -0.18 -0.25 -0.09 0.10 0.10 -0.03 -0.07 -0.01 3 1 0.03 -0.11 -0.12 -0.08 -0.16 -0.27 -0.03 0.07 0.16 4 1 0.00 -0.19 -0.23 -0.05 0.20 0.21 0.02 0.11 0.21 5 6 0.13 0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 -0.05 6 1 0.13 0.09 0.00 -0.32 -0.07 0.03 0.23 0.15 0.07 7 1 0.13 0.09 0.00 -0.32 -0.07 -0.03 -0.23 -0.15 0.07 8 1 0.13 0.08 0.00 0.17 0.22 0.00 0.00 0.00 0.08 9 6 -0.14 0.27 0.00 -0.06 0.25 0.00 0.00 0.00 -0.14 10 1 -0.21 0.25 0.03 0.00 0.19 0.04 0.09 -0.46 0.17 11 1 -0.21 0.25 -0.03 0.00 0.19 -0.04 -0.09 0.46 0.17 12 6 -0.01 -0.16 0.23 0.05 0.01 -0.05 -0.01 -0.13 0.14 13 1 0.03 -0.11 0.12 -0.08 -0.16 0.27 0.03 -0.07 0.16 14 1 0.02 -0.18 0.25 -0.09 0.10 -0.10 0.03 0.07 -0.01 15 1 0.00 -0.19 0.23 -0.05 0.20 -0.21 -0.03 -0.11 0.21 16 7 -0.03 0.05 0.00 0.23 -0.11 0.00 0.00 0.00 -0.21 17 6 0.06 -0.10 0.00 -0.02 -0.07 0.00 0.00 0.00 0.07 18 7 0.00 0.03 0.00 -0.07 -0.02 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 963.2096 990.3240 1008.1916 Red. masses -- 2.8929 2.9503 1.5834 Frc consts -- 1.5814 1.7048 0.9483 IR Inten -- 14.4605 20.3215 2.1629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.12 -0.04 0.01 0.02 -0.02 0.06 0.02 2 1 0.09 0.26 0.30 0.10 0.05 0.06 0.06 -0.18 -0.15 3 1 0.06 0.12 -0.02 0.09 0.16 0.16 0.03 0.12 0.28 4 1 0.03 -0.10 -0.28 0.05 -0.15 -0.21 0.06 -0.09 0.05 5 6 0.18 0.04 0.00 0.06 0.02 0.00 0.00 0.00 -0.04 6 1 -0.11 0.07 0.00 -0.09 0.05 0.01 0.19 0.13 0.06 7 1 -0.11 0.07 0.00 -0.09 0.05 -0.01 -0.19 -0.13 0.06 8 1 0.38 0.26 0.00 0.18 0.15 0.00 0.00 0.00 0.11 9 6 -0.17 0.04 0.00 0.28 0.16 0.00 0.00 0.00 0.16 10 1 -0.16 -0.01 0.03 0.46 0.12 0.00 0.12 0.45 -0.18 11 1 -0.16 -0.01 -0.03 0.46 0.12 0.00 -0.12 -0.45 -0.17 12 6 -0.03 0.02 -0.12 -0.04 0.01 -0.02 0.02 -0.06 0.02 13 1 0.06 0.12 0.02 0.09 0.16 -0.16 -0.03 -0.12 0.28 14 1 0.09 0.26 -0.30 0.10 0.05 -0.06 -0.06 0.18 -0.15 15 1 0.03 -0.10 0.28 0.05 -0.15 0.21 -0.06 0.09 0.05 16 7 -0.10 -0.22 0.00 -0.10 -0.04 0.00 0.00 0.00 -0.09 17 6 0.06 0.00 0.00 -0.07 -0.10 0.00 0.00 0.00 -0.08 18 7 0.07 0.04 0.00 -0.16 -0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.6785 1139.5767 1139.7221 Red. masses -- 1.1928 1.3166 1.3267 Frc consts -- 0.8162 1.0074 1.0153 IR Inten -- 0.0081 0.1502 1.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.04 -0.08 0.03 -0.03 0.03 -0.04 0.04 2 1 -0.11 -0.26 -0.27 0.17 -0.14 -0.13 -0.07 0.17 0.19 3 1 -0.10 -0.11 0.09 0.09 0.25 0.39 -0.03 -0.12 -0.27 4 1 0.00 0.12 0.36 0.08 -0.26 -0.16 -0.05 0.11 -0.04 5 6 0.00 0.00 0.08 0.00 0.00 0.02 -0.04 0.11 0.00 6 1 -0.30 -0.23 -0.10 -0.07 -0.05 -0.02 0.36 -0.03 -0.08 7 1 0.30 0.23 -0.10 0.07 0.05 -0.02 0.36 -0.03 0.08 8 1 0.00 0.00 -0.18 0.00 0.00 -0.04 -0.45 -0.35 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 10 1 0.00 0.01 0.00 -0.28 -0.11 0.05 0.13 0.01 0.01 11 1 0.00 -0.01 0.00 0.28 0.11 0.05 0.13 0.01 -0.01 12 6 -0.04 -0.05 -0.04 0.08 -0.03 -0.03 0.03 -0.04 -0.04 13 1 0.10 0.11 0.09 -0.09 -0.25 0.38 -0.03 -0.12 0.27 14 1 0.11 0.26 -0.27 -0.16 0.14 -0.13 -0.07 0.18 -0.19 15 1 0.00 -0.12 0.36 -0.08 0.26 -0.16 -0.05 0.11 0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.04 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.02 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.9319 1259.3890 1295.7637 Red. masses -- 1.2964 1.8145 1.9429 Frc consts -- 1.1405 1.6956 1.9220 IR Inten -- 0.0167 1.1225 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.06 0.09 -0.03 -0.09 0.05 -0.01 2 1 -0.09 -0.08 -0.11 -0.16 -0.27 -0.32 0.24 -0.13 -0.12 3 1 -0.06 -0.12 -0.02 -0.17 -0.17 0.13 0.05 0.23 0.28 4 1 -0.01 0.11 0.20 0.06 0.09 0.35 0.10 -0.28 -0.08 5 6 0.00 0.00 -0.10 0.04 0.04 0.00 -0.07 0.07 0.00 6 1 0.28 0.24 0.08 0.02 -0.01 -0.03 0.26 -0.09 -0.09 7 1 -0.28 -0.24 0.08 0.02 -0.01 0.03 0.26 -0.09 0.09 8 1 0.00 0.00 0.19 -0.02 -0.04 0.00 -0.28 -0.17 0.00 9 6 0.00 0.00 -0.01 -0.05 0.04 0.00 -0.04 0.03 0.00 10 1 -0.48 0.06 0.02 0.23 -0.06 0.02 0.03 -0.04 0.04 11 1 0.48 -0.06 0.02 0.23 -0.06 -0.02 0.03 -0.04 -0.04 12 6 -0.05 -0.01 -0.04 0.06 0.09 0.03 -0.09 0.05 0.01 13 1 0.06 0.12 -0.02 -0.17 -0.17 -0.13 0.05 0.23 -0.29 14 1 0.09 0.08 -0.11 -0.16 -0.27 0.32 0.24 -0.13 0.12 15 1 0.01 -0.11 0.20 0.06 0.09 -0.35 0.10 -0.28 0.08 16 7 0.00 0.00 0.08 -0.11 -0.14 0.00 0.17 -0.12 0.00 17 6 0.00 0.00 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.9408 1395.0568 1453.8265 Red. masses -- 1.4945 1.3784 1.1411 Frc consts -- 1.5645 1.5805 1.4211 IR Inten -- 3.3797 7.8065 8.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 -0.01 -0.01 0.01 0.00 -0.05 -0.05 2 1 0.01 -0.04 -0.09 0.04 -0.01 0.01 0.02 0.33 0.23 3 1 -0.03 -0.01 0.16 0.03 0.04 -0.07 0.15 0.16 0.33 4 1 0.03 -0.05 0.14 -0.01 -0.01 -0.08 -0.13 0.20 0.33 5 6 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.00 0.00 0.01 6 1 0.10 0.17 0.06 0.06 0.08 0.08 0.00 -0.02 -0.01 7 1 -0.10 -0.17 0.06 0.06 0.08 -0.08 0.00 0.02 -0.01 8 1 0.00 0.00 0.23 0.15 0.14 0.00 0.00 0.00 -0.04 9 6 0.00 0.00 -0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 10 1 0.56 -0.20 0.02 0.63 -0.18 0.01 -0.03 0.02 -0.01 11 1 -0.56 0.20 0.02 0.63 -0.18 -0.01 0.03 -0.02 0.00 12 6 0.01 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.05 -0.05 13 1 0.03 0.01 0.16 0.03 0.04 0.07 -0.15 -0.16 0.33 14 1 -0.01 0.04 -0.09 0.04 -0.01 -0.01 -0.02 -0.33 0.23 15 1 -0.03 0.05 0.14 -0.01 -0.01 0.07 0.13 -0.20 0.33 16 7 0.00 0.00 0.16 0.02 0.08 0.00 0.00 0.00 -0.04 17 6 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.6609 1475.5249 1484.5571 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4261 1.4005 1.3539 IR Inten -- 8.3456 2.7438 0.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.01 0.00 -0.01 -0.02 -0.02 0.02 2 1 -0.02 0.20 0.12 -0.11 0.08 0.05 0.28 -0.18 -0.09 3 1 0.06 0.06 0.23 -0.01 -0.02 0.15 0.21 0.25 -0.26 4 1 -0.06 0.11 0.23 0.00 0.01 -0.03 -0.12 0.18 0.13 5 6 -0.07 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 6 1 0.42 0.12 0.12 -0.07 -0.21 -0.16 -0.24 0.10 0.03 7 1 0.42 0.12 -0.12 -0.07 -0.21 0.16 0.24 -0.10 0.03 8 1 0.28 0.35 0.00 0.01 0.02 0.00 0.00 0.00 0.38 9 6 0.01 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 10 1 -0.06 0.05 -0.03 0.15 0.46 -0.38 -0.01 0.00 0.00 11 1 -0.06 0.05 0.03 0.15 0.46 0.38 0.01 0.00 0.00 12 6 0.00 -0.02 0.04 0.01 0.00 0.01 0.02 0.02 0.02 13 1 0.06 0.06 -0.23 -0.01 -0.02 -0.15 -0.21 -0.25 -0.26 14 1 -0.02 0.20 -0.13 -0.11 0.08 -0.05 -0.28 0.18 -0.09 15 1 -0.07 0.11 -0.23 0.00 0.01 0.03 0.12 -0.18 0.13 16 7 -0.02 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 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 31 32 33 A A A Frequencies -- 1495.1808 1495.8936 1502.5284 Red. masses -- 1.0605 1.0398 1.1342 Frc consts -- 1.3969 1.3708 1.5087 IR Inten -- 3.4171 0.3093 2.5485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.03 0.02 -0.01 0.00 -0.04 -0.04 2 1 0.19 0.17 0.12 0.41 0.09 0.08 0.03 0.14 0.09 3 1 -0.04 -0.04 0.03 -0.11 -0.11 -0.21 0.21 0.22 0.19 4 1 0.06 -0.12 0.26 0.15 -0.27 0.33 -0.17 0.26 0.22 5 6 0.04 -0.02 0.00 0.00 0.00 0.01 0.05 0.04 0.00 6 1 -0.17 0.35 0.24 0.13 -0.05 -0.02 -0.23 -0.20 -0.18 7 1 -0.17 0.35 -0.24 -0.13 0.05 -0.02 -0.23 -0.20 0.18 8 1 -0.26 -0.33 0.00 0.00 0.00 -0.20 -0.11 -0.14 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 10 1 0.05 0.12 -0.09 -0.02 0.01 0.00 0.06 -0.18 0.13 11 1 0.05 0.12 0.09 0.02 -0.01 0.00 0.06 -0.18 -0.13 12 6 -0.01 0.00 0.03 0.03 -0.02 -0.01 0.00 -0.04 0.04 13 1 -0.04 -0.04 -0.04 0.11 0.11 -0.21 0.21 0.22 -0.19 14 1 0.19 0.17 -0.12 -0.41 -0.09 0.08 0.03 0.14 -0.09 15 1 0.06 -0.12 -0.26 -0.15 0.27 0.34 -0.17 0.26 -0.22 16 7 0.00 -0.01 0.00 0.00 0.00 -0.01 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 34 35 36 A A A Frequencies -- 1518.9804 1520.3273 1532.5324 Red. masses -- 1.0526 1.0569 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4772 46.7140 60.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 0.02 -0.01 0.01 -0.02 2 1 -0.04 0.17 0.11 0.31 -0.24 -0.13 0.30 0.13 0.11 3 1 -0.17 -0.19 0.10 0.20 0.24 -0.33 -0.14 -0.15 -0.16 4 1 0.12 -0.20 0.02 -0.11 0.18 0.15 0.14 -0.25 0.27 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 6 1 -0.39 0.12 0.04 0.06 0.02 0.02 0.01 -0.28 -0.20 7 1 0.39 -0.12 0.04 0.06 0.02 -0.02 0.01 -0.28 0.20 8 1 0.00 0.00 0.55 0.04 0.05 0.00 0.15 0.18 0.00 9 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 10 1 -0.06 0.02 0.00 -0.01 0.18 -0.13 0.00 -0.06 0.04 11 1 0.06 -0.02 0.00 -0.01 0.18 0.13 0.00 -0.06 -0.04 12 6 0.00 -0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.01 0.02 13 1 0.17 0.19 0.10 0.20 0.24 0.33 -0.14 -0.15 0.16 14 1 0.04 -0.17 0.11 0.31 -0.24 0.13 0.30 0.13 -0.11 15 1 -0.12 0.20 0.02 -0.11 0.18 -0.15 0.14 -0.25 -0.27 16 7 0.00 0.00 -0.04 -0.03 -0.03 0.00 -0.03 0.04 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 37 38 39 A A A Frequencies -- 2384.6934 3086.9681 3089.2003 Red. masses -- 12.6093 1.0435 1.0417 Frc consts -- 42.2479 5.8585 5.8569 IR Inten -- 7.6413 0.7372 0.0703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 2 1 0.00 0.00 0.00 0.00 0.03 -0.04 -0.02 -0.16 0.21 3 1 0.00 0.00 0.00 0.04 -0.03 0.00 -0.17 0.15 -0.01 4 1 0.00 0.00 0.00 -0.03 -0.02 0.00 0.19 0.11 0.00 5 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 6 1 0.00 0.00 0.00 -0.01 -0.25 0.36 0.01 0.17 -0.25 7 1 0.00 0.00 0.00 -0.01 -0.25 -0.36 0.01 0.17 0.25 8 1 0.00 0.00 0.00 -0.29 0.27 0.00 0.21 -0.19 0.00 9 6 -0.09 -0.05 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 10 1 -0.04 -0.04 0.01 0.05 0.26 0.39 0.05 0.25 0.37 11 1 -0.04 -0.04 -0.01 0.05 0.26 -0.39 0.05 0.25 -0.37 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 13 1 0.00 0.00 0.00 0.04 -0.03 0.00 -0.18 0.15 0.01 14 1 0.00 0.00 0.00 0.00 0.03 0.04 -0.02 -0.16 -0.21 15 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.19 0.11 0.00 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.71 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.8449 3096.3344 3144.1271 Red. masses -- 1.0302 1.0358 1.1090 Frc consts -- 5.7947 5.8507 6.4591 IR Inten -- 0.4444 0.3143 2.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.03 -0.26 0.34 -0.02 -0.21 0.28 0.00 0.01 -0.01 3 1 -0.31 0.26 -0.01 -0.24 0.20 -0.01 -0.01 0.01 0.00 4 1 0.34 0.19 -0.01 0.28 0.16 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 -0.01 -0.15 0.23 0.00 0.02 -0.02 7 1 0.00 -0.01 -0.01 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 8 1 0.00 0.00 0.00 -0.18 0.17 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.10 10 1 0.00 0.00 -0.01 -0.03 -0.14 -0.21 0.08 0.40 0.57 11 1 0.00 0.01 -0.01 -0.03 -0.14 0.21 -0.08 -0.40 0.57 12 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 13 1 0.31 -0.26 -0.01 -0.24 0.20 0.01 0.01 -0.01 0.00 14 1 0.03 0.26 0.34 -0.02 -0.21 -0.28 0.00 -0.01 -0.01 15 1 -0.34 -0.19 -0.01 0.28 0.16 0.00 -0.01 -0.01 0.00 16 7 0.00 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 43 44 45 A A A Frequencies -- 3189.0149 3191.9719 3192.5172 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6470 6.6625 6.6607 IR Inten -- 0.0070 0.0767 0.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 -0.04 0.03 -0.01 0.05 -0.03 2 1 0.02 0.17 -0.23 0.03 0.24 -0.32 -0.03 -0.27 0.37 3 1 -0.16 0.13 0.00 -0.25 0.21 -0.01 0.28 -0.23 0.01 4 1 0.10 0.05 0.00 0.10 0.05 0.00 -0.12 -0.06 0.00 5 6 0.00 0.00 -0.08 -0.03 0.05 0.00 0.00 0.00 -0.05 6 1 -0.02 -0.34 0.49 -0.01 -0.13 0.21 -0.01 -0.21 0.30 7 1 0.02 0.34 0.49 -0.01 -0.13 -0.21 0.01 0.21 0.30 8 1 0.00 0.00 -0.01 0.41 -0.37 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 12 6 0.00 0.03 0.02 0.01 -0.04 -0.03 0.01 -0.05 -0.03 13 1 0.16 -0.13 0.00 -0.26 0.21 0.01 -0.28 0.23 0.01 14 1 -0.02 -0.17 -0.23 0.03 0.24 0.32 0.03 0.27 0.37 15 1 -0.10 -0.05 0.00 0.10 0.05 0.00 0.12 0.06 0.00 16 7 0.00 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 46 47 48 A A A Frequencies -- 3196.2294 3197.4233 3201.3818 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6738 6.6854 6.6982 IR Inten -- 0.0385 0.0015 0.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 -0.07 -0.01 0.01 -0.07 0.00 0.00 2 1 -0.02 -0.22 0.30 0.00 0.08 -0.11 -0.01 0.03 -0.04 3 1 0.14 -0.11 0.00 0.31 -0.26 0.02 0.34 -0.29 0.02 4 1 -0.23 -0.12 0.00 0.49 0.28 -0.01 0.45 0.26 -0.01 5 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 1 -0.01 -0.15 0.23 0.00 0.02 -0.02 0.00 -0.04 0.06 7 1 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 0.00 -0.04 -0.06 8 1 0.45 -0.40 0.00 0.00 0.00 0.00 0.14 -0.12 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.04 0.03 0.07 0.01 0.01 -0.07 0.00 0.00 13 1 0.14 -0.11 0.00 -0.31 0.26 0.02 0.34 -0.29 -0.02 14 1 -0.02 -0.22 -0.30 0.00 -0.08 -0.11 -0.01 0.03 0.04 15 1 -0.23 -0.12 0.00 -0.49 -0.28 -0.01 0.45 0.26 0.01 16 7 0.00 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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 7 and mass 14.00307 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 -- 403.146201027.467161037.34789 X 1.00000 0.00312 0.00000 Y -0.00312 1.00000 0.00004 Z 0.00000 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08350 Rotational constants (GHZ): 4.47664 1.75650 1.73976 Zero-point vibrational energy 426585.1 (Joules/Mol) 101.95628 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.93 221.54 303.05 408.31 410.12 (Kelvin) 471.52 506.62 544.14 599.58 626.51 637.30 821.17 1072.98 1288.43 1311.63 1385.84 1424.85 1450.56 1550.54 1639.59 1639.80 1758.09 1811.98 1864.31 1917.80 2007.17 2091.73 2092.93 2122.95 2135.94 2151.23 2152.25 2161.80 2185.47 2187.41 2204.97 3431.04 4441.45 4444.66 4445.59 4454.93 4523.69 4588.28 4592.53 4593.31 4598.66 4600.37 4606.07 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170712 Thermal correction to Enthalpy= 0.171656 Thermal correction to Gibbs Free Energy= 0.130630 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223052 Sum of electronic and thermal Enthalpies= -306.222108 Sum of electronic and thermal Free Energies= -306.263134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.123 30.280 86.347 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.346 24.318 19.101 Vibration 1 0.602 1.955 3.624 Vibration 2 0.619 1.898 2.623 Vibration 3 0.643 1.825 2.038 Vibration 4 0.682 1.704 1.511 Vibration 5 0.683 1.701 1.503 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.748 1.517 1.046 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 0.821580D-60 -60.085350 -138.351631 Total V=0 0.445688D+15 14.649031 33.730640 Vib (Bot) 0.903049D-73 -73.044289 -168.190690 Vib (Bot) 1 0.224165D+01 0.350568 0.807212 Vib (Bot) 2 0.131535D+01 0.119043 0.274106 Vib (Bot) 3 0.942717D+00 -0.025619 -0.058990 Vib (Bot) 4 0.676111D+00 -0.169982 -0.391398 Vib (Bot) 5 0.672674D+00 -0.172195 -0.396494 Vib (Bot) 6 0.570926D+00 -0.243420 -0.560496 Vib (Bot) 7 0.523245D+00 -0.281295 -0.647705 Vib (Bot) 8 0.478670D+00 -0.319964 -0.736744 Vib (Bot) 9 0.422406D+00 -0.374270 -0.861788 Vib (Bot) 10 0.398431D+00 -0.399647 -0.920222 Vib (Bot) 11 0.389358D+00 -0.409651 -0.943256 Vib (Bot) 12 0.269459D+00 -0.569507 -1.311338 Vib (V=0) 0.489883D+02 1.690092 3.891581 Vib (V=0) 1 0.279673D+01 0.446651 1.028452 Vib (V=0) 2 0.190718D+01 0.280392 0.645626 Vib (V=0) 3 0.156711D+01 0.195098 0.449230 Vib (V=0) 4 0.134091D+01 0.127399 0.293347 Vib (V=0) 5 0.133815D+01 0.126504 0.291286 Vib (V=0) 6 0.125892D+01 0.099997 0.230253 Vib (V=0) 7 0.122373D+01 0.087686 0.201904 Vib (V=0) 8 0.119219D+01 0.076345 0.175791 Vib (V=0) 9 0.115454D+01 0.062410 0.143705 Vib (V=0) 10 0.113933D+01 0.056651 0.130443 Vib (V=0) 11 0.113372D+01 0.054505 0.125503 Vib (V=0) 12 0.106799D+01 0.028566 0.065775 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234652D+06 5.370424 12.365858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006484 0.000006866 0.000002764 2 1 0.000002531 0.000008683 -0.000003953 3 1 0.000009685 -0.000008599 0.000001361 4 1 -0.000007684 -0.000003733 0.000007227 5 6 -0.000012526 -0.000006740 -0.000000912 6 1 0.000002999 0.000007007 -0.000007037 7 1 0.000003717 0.000006412 0.000007216 8 1 0.000014850 -0.000004132 -0.000000397 9 6 -0.000035611 0.000076226 0.000001046 10 1 0.000003984 -0.000025331 0.000009997 11 1 0.000004208 -0.000025023 -0.000009339 12 6 -0.000002902 0.000003724 -0.000000451 13 1 0.000010209 -0.000007861 -0.000001135 14 1 0.000001883 0.000008498 0.000003741 15 1 -0.000005528 -0.000004051 -0.000006097 16 7 0.000011324 -0.000030783 0.000000942 17 6 0.000032296 0.000005960 -0.000005600 18 7 -0.000026950 -0.000007124 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076226 RMS 0.000015540 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 --- 0.00103 0.00235 0.00321 0.00330 0.00612 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02434 Eigenvalues --- 0.02926 0.05335 0.06356 0.06417 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08655 Eigenvalues --- 0.10275 0.10833 0.11017 0.11029 0.11911 Eigenvalues --- 0.12747 0.12767 0.15816 0.18585 0.19352 Eigenvalues --- 0.19883 0.22990 0.39733 0.42183 0.42484 Eigenvalues --- 0.55564 0.62381 0.65421 0.65720 0.76043 Eigenvalues --- 0.77870 0.83239 0.87291 0.90309 0.91550 Eigenvalues --- 0.93387 0.93994 2.74586 Angle between quadratic step and forces= 76.08 degrees. Linear search not attempted -- first point. TrRot= -0.000015 0.000028 -0.000057 -0.000006 -0.000025 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.10764 -0.00001 0.00000 -0.00015 -0.00013 1.10751 Y1 -1.67611 0.00001 0.00000 -0.00008 -0.00006 -1.67618 Z1 -2.33835 0.00000 0.00000 0.00013 0.00010 -2.33824 X2 1.24114 0.00000 0.00000 -0.00043 -0.00035 1.24078 Y2 -0.47320 0.00001 0.00000 -0.00003 -0.00002 -0.47321 Z2 -4.00611 0.00000 0.00000 0.00012 0.00009 -4.00602 X3 2.67905 0.00001 0.00000 -0.00004 -0.00003 2.67902 Y3 -3.00636 -0.00001 0.00000 0.00000 -0.00001 -3.00637 Z3 -2.29771 0.00000 0.00000 -0.00007 -0.00006 -2.29777 X4 -0.68458 -0.00001 0.00000 -0.00011 -0.00010 -0.68468 Y4 -2.69001 0.00000 0.00000 -0.00020 -0.00016 -2.69018 Z4 -2.33124 0.00001 0.00000 0.00046 0.00038 -2.33086 X5 3.73192 -0.00001 0.00000 -0.00001 0.00000 3.73192 Y5 1.39694 -0.00001 0.00000 0.00002 0.00000 1.39694 Z5 0.00034 0.00000 0.00000 -0.00012 -0.00009 0.00025 X6 3.83067 0.00000 0.00000 -0.00019 -0.00013 3.83054 Y6 2.56973 0.00001 0.00000 0.00010 0.00008 2.56981 Z6 -1.69094 -0.00001 0.00000 -0.00011 -0.00007 -1.69101 X7 3.83003 0.00000 0.00000 0.00014 0.00012 3.83015 Y7 2.57002 0.00001 0.00000 0.00003 0.00001 2.57003 Z7 1.69145 0.00001 0.00000 -0.00010 -0.00006 1.69139 X8 5.27509 0.00001 0.00000 0.00017 0.00015 5.27525 Y8 0.03351 0.00000 0.00000 0.00015 0.00011 0.03362 Z8 0.00075 0.00000 0.00000 -0.00030 -0.00023 0.00052 X9 -0.88495 -0.00004 0.00000 -0.00008 -0.00007 -0.88502 Y9 1.89311 0.00008 0.00000 0.00010 0.00014 1.89325 Z9 -0.00043 0.00000 0.00000 0.00020 0.00012 -0.00031 X10 -0.66875 0.00000 0.00000 -0.00009 -0.00011 -0.66886 Y10 3.07815 -0.00003 0.00000 -0.00049 -0.00046 3.07769 Z10 1.67866 0.00001 0.00000 0.00058 0.00051 1.67917 X11 -0.66874 0.00000 0.00000 0.00021 0.00027 -0.66846 Y11 3.07743 -0.00003 0.00000 0.00000 0.00004 3.07747 Z11 -1.68003 -0.00001 0.00000 0.00020 0.00013 -1.67990 X12 1.10684 0.00000 0.00000 0.00021 0.00012 1.10696 Y12 -1.67585 0.00000 0.00000 -0.00003 -0.00002 -1.67587 Z12 2.33847 0.00000 0.00000 0.00010 0.00007 2.33855 X13 2.67818 0.00001 0.00000 0.00041 0.00030 2.67848 Y13 -3.00620 -0.00001 0.00000 0.00014 0.00013 -3.00607 Z13 2.29845 0.00000 0.00000 0.00015 0.00016 2.29861 X14 1.23991 0.00000 0.00000 0.00006 -0.00006 1.23985 Y14 -0.47277 0.00001 0.00000 0.00007 0.00008 -0.47269 Z14 4.00615 0.00000 0.00000 0.00007 0.00004 4.00619 X15 -0.68544 -0.00001 0.00000 0.00033 0.00022 -0.68522 Y15 -2.68964 0.00000 0.00000 -0.00027 -0.00023 -2.68987 Z15 2.33093 -0.00001 0.00000 0.00002 -0.00005 2.33087 X16 1.26020 0.00001 0.00000 0.00004 0.00003 1.26023 Y16 -0.03488 -0.00003 0.00000 -0.00009 -0.00008 -0.03496 Z16 0.00000 0.00000 0.00000 0.00009 0.00006 0.00006 X17 -3.35762 0.00003 0.00000 -0.00003 -0.00003 -3.35765 Y17 0.66962 0.00001 0.00000 0.00003 0.00010 0.66972 Z17 -0.00015 -0.00001 0.00000 -0.00024 -0.00038 -0.00052 X18 -5.30155 -0.00003 0.00000 -0.00016 -0.00018 -5.30174 Y18 -0.34182 -0.00001 0.00000 0.00024 0.00033 -0.34148 Z18 0.00004 0.00000 0.00000 -0.00054 -0.00073 -0.00069 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000731 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.173818D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|JLS1 2|16-Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||N(CH3)3(CH2CN) frequency||1,1|C,0.586137,-0.886961,-1.23 74|H,0.656782,-0.250405,-2.11994|H,1.417692,-1.590898,-1.215894|H,-0.3 62266,-1.423494,-1.233639|C,1.974847,0.739228,0.00018|H,2.027105,1.359 841,-0.894808|H,2.026767,1.359997,0.895079|H,2.79146,0.017733,0.000397 |C,-0.468298,1.001789,-0.000229|H,-0.353885,1.628885,0.888311|H,-0.353 88,1.628506,-0.889036|C,0.585715,-0.886823,1.237467|H,1.417233,-1.5908 14,1.216286|H,0.656133,-0.250178,2.119962|H,-0.362721,-1.423297,1.2334 73|N,0.666868,-0.01846,0.000001|C,-1.776776,0.35435,-0.000078|N,-2.805 462,-0.180881,0.000023||Version=EM64W-G09RevD.01|State=1-A|HF=-306.393 7638|RMSD=5.253e-009|RMSF=1.554e-005|ZeroPoint=0.1624777|Thermal=0.170 7115|Dipole=2.2326967,0.3977265,-0.0000845|DipoleDeriv=0.0242289,-0.00 0685,0.0095932,0.0089679,0.1564944,0.1588261,-0.0139285,0.1548676,0.30 97692,0.1120691,-0.0048546,0.0059512,-0.0118357,0.0041101,0.0607977,-0 .0023642,0.0052113,0.0433639,0.0283783,0.0578148,-0.0167437,0.0296694, 0.0817871,-0.0119947,-0.0508964,0.0139851,0.0676854,0.0457537,-0.04448 46,0.0073996,-0.0359041,0.1019494,-0.009438,0.0393953,0.0055304,0.0694 576,0.3440537,0.1594095,0.0000341,0.2113129,0.1704337,0.0000149,0.0000 268,0.0000218,0.0746034,0.0685742,0.0107792,-0.0541771,-0.0216099,0.07 55075,0.0327189,-0.0166181,0.0537221,0.018278,0.0685481,0.0108118,0.05 41955,-0.0215929,0.0754906,-0.0327373,0.0166448,-0.0537289,0.0183152,0 .053336,-0.0052809,-0.0000054,0.0429829,0.0055564,0.0000184,-0.0000132 ,0.0000075,0.1126452,0.6222297,-0.114497,0.0000228,-0.2355931,0.304442 9,-0.0000418,0.0000594,-0.0000264,0.1670418,0.0056615,-0.022565,-0.027 3472,0.0134008,0.1070161,0.0011719,-0.0240575,-0.0326929,0.059064,0.00 56563,-0.022557,0.0273605,0.0134104,0.107028,-0.0011875,0.0240529,0.03 26732,0.0590671,0.0242139,-0.0006406,-0.0096901,0.0090278,0.1564361,-0 .1587943,0.0138297,-0.1548451,0.3097811,0.02835,0.0578297,0.0167237,0. 0296712,0.081786,0.0119989,0.0508841,-0.0139733,0.0677095,0.1120721,-0 .0048584,-0.0059333,-0.0118226,0.0041085,-0.0607921,0.0023874,-0.00520 9,0.0433714,0.0457893,-0.0444858,-0.0073958,-0.035922,0.1019608,0.0094 243,-0.0393959,-0.0055437,0.0694364,-0.3806013,-0.0885049,0.0000313,-0 .0072943,-0.3519404,0.0000065,0.0000013,-0.0000034,-0.3537821,-0.23990 46,-0.0537654,-0.0000007,-0.113123,-0.0132123,0.000008,0.0000158,0.000 0051,0.0785565,0.0315911,0.1105341,-0.0000186,0.1362543,-0.168955,0.,- 0.0000237,-0.0000013,-0.2143638|Polar=70.4704217,4.1813425,54.5017603, -0.0007429,-0.0006055,52.3350635|PG=C01 [X(C5H11N2)]|NImag=0||0.642492 63,-0.00647218,0.56444923,-0.00878306,-0.10761337,0.48666201,-0.052195 93,-0.01161946,0.01577723,0.04851598,-0.01132063,-0.15527787,0.1417928 7,0.01243985,0.16113449,0.01443870,0.12933746,-0.22480321,-0.01570812, -0.13944906,0.24801756,-0.21924560,0.14196059,-0.00608086,0.00352224,- 0.00387600,-0.00008433,0.22802760,0.13553537,-0.16313795,0.00566552,0. 01345420,-0.00963828,-0.00033774,-0.14956953,0.17537394,-0.01456534,0. 01298422,-0.05013805,-0.02058502,0.01537678,0.00243081,0.00950187,-0.0 0168939,0.05593790,-0.26863802,-0.12280627,0.00263078,0.00126093,0.001 75044,0.00003539,-0.01682861,-0.01233179,0.00107482,0.28173864,-0.1156 7026,-0.11569602,0.00212928,-0.01541500,-0.00728683,-0.00059292,0.0185 3043,0.01335038,0.00042155,0.12949384,0.12378894,0.01241784,0.00756577 ,-0.05115641,0.02301736,0.01132516,0.00287219,-0.00134604,0.00021572,0 .00025262,-0.00511739,0.00249654,0.05645111,-0.00389518,-0.00879648,-0 .00849670,0.00032239,0.00090276,0.00129382,0.00092622,0.00173371,0.001 53958,0.00038530,0.00139075,0.00138604,0.47216189,-0.02079126,-0.01531 179,-0.00666624,0.00065452,0.00110754,0.00173892,-0.00094823,0.0002275 6,0.00057335,0.00053836,-0.00148939,-0.00234734,-0.09688578,0.58396607 ,-0.02684299,-0.01728240,-0.00166273,-0.00108276,-0.00078665,0.0004178 8,-0.00050613,0.00062013,0.00060484,-0.00001556,-0.00306554,-0.0048032 6,-0.00002414,-0.00001241,0.63906350,0.00070037,0.00081368,0.00173857, 0.00008653,-0.00022126,-0.00053271,-0.00003613,0.00000183,-0.00030367, -0.00004010,0.00020640,0.00002745,-0.05019202,0.00056293,-0.00043592,0 .05701920,0.00054635,0.00029145,0.00175241,-0.00058981,-0.00006944,-0. 00075509,-0.00002199,-0.00023332,0.00004352,0.00007140,0.00018106,-0.0 0033673,-0.00559726,-0.13794111,0.12703318,0.01000063,0.14626712,-0.00 061092,-0.00081650,0.00093028,-0.00032718,-0.00016642,0.00030953,0.000 05705,-0.00000569,-0.00005002,0.00007255,-0.00004729,0.00011921,0.0086 4955,0.13253034,-0.24411165,-0.00702876,-0.14099698,0.25482324,-0.0051 5779,-0.00171757,0.00162701,-0.00014340,0.00016276,0.00003811,0.000093 33,-0.00032951,0.00008746,0.00041041,-0.00114496,-0.00152612,-0.050187 87,0.00061312,0.00050956,0.00045260,0.00163473,0.00038247,0.05701511,- 0.00291025,-0.00094176,0.00141108,-0.00001460,0.00010293,-0.00019536,- 0.00003019,0.00027442,0.00018522,0.00000528,-0.00005522,-0.00101881,-0 .00555142,-0.13798647,-0.12705427,0.00162867,0.01328570,0.01548979,0.0 0994793,0.14631627,0.00005896,0.00052358,0.00048326,0.00020566,-0.0000 0817,0.00032827,0.00009582,0.00009452,-0.00006149,0.00014474,-0.000062 07,0.00049431,-0.00857555,-0.13254877,-0.24406991,-0.00037613,-0.01549 457,-0.01719533,0.00695214,0.14102007,0.25477950,0.00056028,0.00187390 ,0.00108182,-0.00007363,-0.00013085,-0.00015944,0.00021697,-0.00081608 ,-0.00045654,0.00024430,-0.00021203,0.00010338,-0.19934229,0.13572630, -0.00004011,0.00386439,-0.00178547,-0.00029096,0.00385651,-0.00177904, 0.00029191,0.22155393,-0.00087890,0.00112389,0.00064207,0.00013677,-0. 00017303,-0.00009627,-0.00027705,-0.00006693,-0.00018307,-0.00001236,0 .00013044,0.00012584,0.14851216,-0.18327943,0.00003929,0.01211290,-0.0 0967868,-0.00232108,0.01211554,-0.00968115,0.00232774,-0.14696267,0.19 076632,-0.00090428,0.00065744,0.00016239,-0.00017117,0.00015644,-0.000 08644,-0.00037383,-0.00056035,0.00018116,0.00017381,-0.00006165,-0.000 14677,-0.00004172,0.00003728,-0.05004855,-0.02051939,0.01683390,0.0020 6353,0.02051778,-0.01683237,0.00207407,0.00004547,-0.00004016,0.047254 98,0.00130237,0.00638705,0.00870687,0.00018203,-0.00047376,-0.00070938 ,0.00008756,-0.00183879,-0.00160122,0.00080066,-0.00188414,-0.00119072 ,-0.03654070,0.01588608,-0.00000745,0.00109235,0.00128805,-0.00038174, 0.00109218,0.00128878,0.00038258,-0.00245848,-0.00263788,0.00000034,0. 46028011,0.01765774,-0.01952886,-0.00705279,-0.00055926,0.00141081,0.0 0178613,-0.00122885,-0.00107167,-0.00227360,0.00048316,0.00010737,0.00 071510,-0.00573643,0.01297125,-0.00000230,-0.00182850,0.00024429,-0.00 004552,-0.00182969,0.00024441,0.00004492,-0.00433114,-0.00223429,-0.00 000096,0.09405391,0.50692614,0.02289705,-0.02061916,-0.00059474,0.0009 4642,-0.00081588,0.00038161,-0.00088522,-0.00308003,-0.00490945,0.0002 8062,0.00016035,0.00076836,-0.00000421,0.00000049,0.00088307,0.0013014 8,-0.00022629,-0.00000014,-0.00130145,0.00022698,-0.00000064,0.0000002 4,-0.00000037,-0.00044023,-0.00002167,0.00002149,0.62336254,-0.0043228 0,0.00275303,-0.00137490,-0.00003532,-0.00013192,-0.00015541,0.0004851 1,0.00094303,0.00131184,-0.00006266,0.00007344,-0.00003752,0.00140466, 0.00173943,0.00147285,-0.00013581,-0.00010697,0.00002425,-0.00086972,0 .00003549,-0.00037762,0.00005731,-0.00019443,-0.00015059,-0.05119078,- 0.02147459,-0.03105495,0.06285279,0.00336697,-0.00170162,0.00187044,0. 00008486,0.00011004,-0.00017105,-0.00017705,-0.00035910,-0.00119172,-0 .00004919,0.00008033,0.00011452,-0.00161647,0.00043951,-0.00003935,0.0 0016040,0.00008521,0.00014901,0.00026012,0.00064655,0.00014775,-0.0000 8717,-0.00005046,0.00024834,-0.01507715,-0.13171516,-0.12116605,0.0162 4388,0.14565486,-0.00015485,0.00058213,0.00046450,-0.00014535,0.000039 13,0.00028066,-0.00005432,-0.00005853,0.00047039,-0.00005240,0.0000401 0,-0.00005493,-0.00031798,0.00035348,0.00004668,0.00002152,-0.00014596 ,-0.00025488,0.00028150,0.00006191,0.00049816,0.00010372,0.00025460,0. 00017234,-0.02235089,-0.12756489,-0.23472331,0.02756969,0.13569456,0.2 4512857,0.00043537,-0.00094951,-0.00133492,0.00020526,0.00011846,0.000 38437,-0.00005747,-0.00009068,-0.00005377,-0.00007862,0.00002577,0.000 22583,0.00140573,0.00173754,-0.00147163,-0.00086914,0.00003518,0.00037 700,-0.00013578,-0.00010685,-0.00002421,0.00005722,-0.00019437,0.00015 083,-0.05119369,-0.02146131,0.03106357,0.00145821,0.00201954,-0.002975 74,0.06284996,-0.00078044,0.00050373,0.00195071,0.00045803,-0.00015950 ,-0.00084330,-0.00001831,0.00025171,-0.00030268,-0.00001746,-0.0002264 8,-0.00007222,-0.00161516,0.00043889,0.00003817,0.00025987,0.00064625, -0.00014735,0.00016048,0.00008515,-0.00014903,-0.00008688,-0.00005061, -0.00024808,-0.01506868,-0.13160801,0.12112248,0.00202058,0.01285240,- 0.01457094,0.01623169,0.14553989,0.00033872,-0.00081511,0.00118118,0.0 0025491,-0.00013053,0.00021748,-0.00007083,-0.00002354,0.00002045,-0.0 0004319,-0.00001059,-0.00005429,0.00031790,-0.00035292,0.00004588,-0.0 0028220,-0.00006186,0.00049786,-0.00002136,0.00014574,-0.00025464,-0.0 0010379,-0.00025438,0.00017241,0.02235818,0.12752293,-0.23482951,0.002 97476,0.01455757,-0.01820626,-0.02757722,-0.13565150,0.24524497,0.0013 2850,0.00118329,-0.00161155,-0.00017225,-0.00025157,-0.00043310,-0.000 06213,-0.00012584,0.00115625,0.00003620,0.00029580,-0.00132772,-0.0039 0768,-0.02079078,0.02684511,-0.00515721,-0.00291004,-0.00006081,0.0007 0058,0.00054709,0.00061064,0.00056055,-0.00087879,0.00090461,0.0013105 6,0.01765149,-0.02289975,0.00043450,-0.00077974,-0.00033794,-0.0043229 4,0.00336840,0.00015377,0.64248831,0.00118691,0.01511299,-0.01182022,- 0.00021274,-0.00292524,-0.00470036,-0.00012977,0.00029997,-0.00152603, 0.00023702,0.00020936,-0.00123536,-0.00880121,-0.01530856,0.01728026,- 0.00171739,-0.00094191,-0.00052416,0.00081324,0.00029126,0.00081674,0. 00187419,0.00112386,-0.00065678,0.00638110,-0.01952508,0.02062543,-0.0 0094987,0.00050343,0.00081403,0.00275273,-0.00170261,-0.00058194,-0.00 651212,0.56447390,0.00162371,0.01181529,-0.03669107,-0.00035263,-0.002 83458,-0.00242528,-0.00033210,0.00148253,0.00149137,0.00035311,0.00133 861,0.00173732,0.00849686,0.00666077,-0.00165338,-0.00162886,-0.001411 79,0.00048281,-0.00173860,-0.00175220,0.00092998,-0.00108197,-0.000642 43,0.00016256,-0.00870826,0.00706154,-0.00060717,0.00133414,-0.0019500 8,0.00118134,0.00137326,-0.00186866,0.00046552,0.00884068,0.10759948,0 .48664622,-0.00006171,-0.00013029,0.00033167,0.00015736,-0.00031263,-0 .00007937,0.00049153,-0.00010366,-0.00029364,-0.00022812,0.00017260,-0 .00004132,0.00092660,-0.00094794,0.00050623,0.00009337,-0.00003011,-0. 00009574,-0.00003621,-0.00002202,-0.00005703,0.00021660,-0.00027704,0. 00037382,0.00008591,-0.00122934,0.00088713,-0.00005745,-0.00001824,0.0 0007078,0.00048556,-0.00017737,0.00005431,-0.21923371,0.14196754,0.006 01437,0.22801453,-0.00012534,0.00030000,-0.00148261,-0.00022381,0.0000 1258,-0.00004124,-0.00010372,0.00065734,0.00010128,-0.00010055,0.00008 801,0.00009496,0.00173370,0.00022730,-0.00061941,-0.00032954,0.0002744 3,-0.00009462,0.00000186,-0.00023322,0.00000574,-0.00081634,-0.0000667 6,0.00055994,-0.00183982,-0.00107029,0.00307942,-0.00009055,0.00025166 ,0.00002326,0.00094278,-0.00035899,0.00005861,0.13554166,-0.16315683,- 0.00561310,-0.14957400,0.17539192,-0.00115677,0.00152613,0.00149113,0. 00018055,-0.00016970,0.00014246,0.00029412,-0.00010142,-0.00084062,-0. 00006146,-0.00012193,-0.00017981,-0.00153959,-0.00057370,0.00060445,-0 .00008733,-0.00018523,-0.00006150,0.00030363,-0.00004346,-0.00004994,0 .00045659,0.00018290,0.00018149,0.00160242,0.00227288,-0.00490962,0.00 005366,0.00030273,0.00002025,-0.00131175,0.00119199,0.00046996,0.01449 964,-0.01293081,-0.05012955,-0.00943379,0.00163243,0.05593201,-0.00017 242,-0.00021450,0.00035370,0.00063428,0.00002354,0.00011186,0.00015744 ,-0.00022381,-0.00018058,0.00019259,0.00013289,0.00021200,0.00032251,0 .00065514,0.00108261,-0.00014333,-0.00001464,-0.00020577,0.00008633,-0 .00058999,0.00032719,-0.00007379,0.00013682,0.00017120,0.00018224,-0.0 0055862,-0.00094600,0.00020559,0.00045745,-0.00025487,-0.00003543,0.00 008481,0.00014516,-0.05218857,-0.01158798,-0.01573298,0.00351655,0.013 45545,0.02058302,0.04850779,-0.00025249,-0.00292454,0.00283451,0.00002 311,0.00123869,0.00107338,-0.00031266,0.00001259,0.00016965,0.00019118 ,-0.00011673,0.00014012,0.00090228,0.00110756,0.00078699,0.00016278,0. 00010296,0.00000827,-0.00022126,-0.00006941,0.00016641,-0.00013075,-0. 00017306,-0.00015653,-0.00047365,0.00141075,0.00081476,0.00011814,-0.0 0015943,0.00013041,-0.00013190,0.00010997,-0.00003926,-0.01128525,-0.1 5530490,-0.14180149,-0.00387217,-0.00964051,-0.01537794,0.01240650,0.1 6116117,0.00043368,0.00470033,-0.00242568,-0.00011127,-0.00107358,-0.0 0099337,0.00007941,0.00004115,0.00014236,-0.00003580,0.00005012,0.0001 1146,-0.00129396,-0.00173891,0.00041809,-0.00003833,0.00019540,0.00032 817,0.00053265,0.00075505,0.00030964,0.00015951,0.00009630,-0.00008637 ,0.00070904,-0.00178598,0.00038185,-0.00038411,0.00084336,0.00021692,0 .00015537,0.00017114,0.00028052,-0.01439332,-0.12934625,-0.22478303,0. 00008507,0.00034306,0.00243865,0.01565499,0.13946007,0.24799721,0.0000 3583,0.00023664,-0.00035370,0.00019268,0.00019118,0.00003578,-0.000228 08,-0.00010051,0.00006144,0.00051219,0.00004898,0.00024096,0.00038557, 0.00053789,0.00001734,0.00040990,0.00000498,-0.00014479,-0.00004002,0. 00007124,-0.00007259,0.00024430,-0.00001234,-0.00017363,0.00080050,0.0 0048398,-0.00028104,-0.00007865,-0.00001742,0.00004318,-0.00006275,-0. 00004914,0.00005240,-0.26864583,-0.12279607,-0.00268358,-0.01682786,-0 .01232939,-0.00107870,0.00126724,0.00175350,-0.00003595,0.28175255,0.0 0029652,0.00020925,-0.00133819,0.00013283,-0.00011674,-0.00005004,0.00 017253,0.00008801,0.00012192,0.00004889,0.00060637,0.00004974,0.001389 54,-0.00148898,0.00306594,-0.00114489,-0.00005514,0.00006168,0.0002063 4,0.00018113,0.00004731,-0.00021200,0.00013046,0.00006149,-0.00188494, 0.00010690,-0.00016055,0.00002589,-0.00022631,0.00001075,0.00007356,0. 00008047,-0.00004005,-0.11566039,-0.11568185,-0.00215765,0.01853261,0. 01334993,-0.00041730,-0.01541800,-0.00728714,0.00058926,0.12948347,0.1 2377373,0.00132707,0.00123568,0.00173760,-0.00021202,-0.00014005,0.000 11141,0.00004127,-0.00009501,-0.00017978,-0.00024041,-0.00005011,-0.00 085840,-0.00138430,0.00234705,-0.00480424,0.00152617,0.00101888,0.0004 9472,-0.00002752,0.00033678,0.00011908,-0.00010324,-0.00012590,-0.0001 4690,0.00119132,-0.00071489,0.00076862,-0.00022564,0.00007226,-0.00005 428,0.00003748,-0.00011457,-0.00005484,-0.01247207,-0.00759612,-0.0511 6079,0.00133896,-0.00022083,0.00025264,-0.02301695,-0.01132208,0.00286 634,0.00517271,-0.00246523,0.05645607,-0.09256802,-0.00237576,-0.00382 203,-0.00224738,0.00128317,0.00136020,0.00236012,0.01413711,0.02360686 ,0.00119338,-0.01665416,-0.02774249,-0.13106621,-0.02394028,-0.0000062 8,-0.00750658,-0.00255342,-0.00041349,-0.00749777,-0.00254852,0.000410 65,-0.02830176,-0.01952891,-0.00000316,-0.09487648,0.02288988,-0.00000 352,-0.00202079,0.00266646,0.00021675,-0.00201820,0.00266527,-0.000217 12,-0.09256854,-0.00238117,0.00383329,0.00236746,0.01413306,-0.0236049 5,-0.00224724,0.00127629,-0.00135316,0.00118295,-0.01665217,0.02774679 ,0.49643753,-0.00155031,-0.10719488,-0.02351132,0.00129902,0.01056880, 0.01336484,-0.00425632,-0.01622900,-0.02291684,0.00138579,-0.01336079, -0.01744422,-0.02367332,-0.10506058,-0.00000202,-0.02087950,-0.0124015 5,-0.00276053,-0.02088403,-0.01240341,0.00275469,0.01696381,0.01118211 ,0.00000183,0.01209204,-0.10963039,0.00000591,0.01819859,-0.01789442,0 .00234709,0.01818992,-0.01788874,-0.00233940,-0.00155800,-0.10719161,0 .02350775,-0.00426467,-0.01622715,0.02291832,0.00130359,0.01057087,-0. 01336880,0.00137865,-0.01335873,0.01744454,0.01259451,0.50429530,-0.00 264208,-0.02266093,-0.12542087,-0.00170885,-0.02323113,-0.02712599,-0. 00051865,-0.00237930,-0.00536942,-0.00018693,-0.00236511,-0.00526557,- 0.00000443,-0.00000236,-0.09079496,0.02677362,0.01294677,0.00142818,-0 .02677271,-0.01294578,0.00141952,-0.00000612,-0.00000492,-0.00209245,- 0.00000255,0.00000477,-0.08893112,0.02207090,-0.01910834,0.00101267,-0 .02207797,0.01911494,0.00100585,0.00265299,0.02265957,-0.12542665,0.00 052186,0.00238488,-0.00537895,0.00171755,0.02322784,-0.02712697,0.0001 8938,0.00236118,-0.00525926,-0.00000473,0.00000065,0.50515856,-0.00101 747,-0.00007968,-0.00016155,-0.00012075,-0.00013043,0.00020072,-0.0000 4966,-0.00039855,-0.00040989,-0.00024957,0.00014873,0.00043059,-0.0033 7450,0.00575077,-0.00000080,0.00031101,0.00001514,0.00006327,0.0003109 1,0.00001513,-0.00006318,-0.00127645,-0.00124032,-0.00000014,-0.228751 35,-0.08251702,0.00002048,-0.00714088,-0.00838527,-0.00384405,-0.00714 021,-0.00838285,0.00384708,-0.00102049,-0.00007828,0.00016086,-0.00005 014,-0.00039883,0.00041032,-0.00012064,-0.00013044,-0.00020087,-0.0002 5071,0.00014896,-0.00043127,-0.04637108,-0.00446217,-0.00000160,1.3050 3698,0.00219791,0.00086633,0.00020265,-0.00020593,-0.00016889,-0.00010 066,0.00009941,-0.00006706,-0.00007918,0.00090555,-0.00081370,-0.00063 828,0.00213103,-0.00382380,0.00000051,0.00017361,-0.00007750,-0.000273 53,0.00017350,-0.00007730,0.00027374,0.00118633,0.00121899,0.00000024, -0.08791575,-0.11717330,0.00000967,-0.02021231,-0.00988453,0.00159330, -0.02020035,-0.00988002,-0.00158739,0.00219993,0.00086637,-0.00020137, 0.00009973,-0.00006695,0.00007918,-0.00020613,-0.00016881,0.00010071,0 .00090692,-0.00081443,0.00063886,0.01501450,0.01622563,-0.00000368,0.6 0980876,0.41484429,0.00229475,-0.00049097,-0.00005218,0.00009491,0.000 11762,-0.00011966,0.00003608,0.00006869,-0.00009287,0.00080442,-0.0005 8448,-0.00006427,-0.00000145,0.00000146,-0.00021796,-0.00019591,-0.000 19980,0.00021590,0.00019585,0.00019988,0.00021613,-0.00000060,-0.00000 019,0.00075163,0.00002111,0.00000922,-0.07426370,-0.02615884,-0.011260 81,0.00433966,0.02616730,0.01126656,0.00433540,-0.00229726,0.00049213, -0.00005237,-0.00003642,-0.00006886,-0.00009299,-0.00009492,-0.0001174 2,-0.00011993,-0.00080567,0.00058510,-0.00006484,-0.00000379,-0.000003 86,-0.00236169,-0.00011718,-0.00006314,0.10028375,0.00041957,-0.000046 51,-0.00022837,-0.00009103,-0.00002311,-0.00003711,0.00013958,0.000123 49,0.00010955,-0.00064891,0.00046093,0.00026788,0.00026560,-0.00009782 ,0.00000006,0.00005062,0.00001324,-0.00006596,0.00005061,0.00001328,0. 00006601,0.00009406,0.00008088,0.00000004,-0.00220500,-0.01046540,0.00 000084,-0.00098332,0.00094803,0.00218125,-0.00098307,0.00094717,-0.002 18147,0.00042017,-0.00004614,0.00022868,0.00013971,0.00012340,-0.00010 962,-0.00009114,-0.00002320,0.00003703,-0.00064982,0.00046123,-0.00026 836,0.00574860,-0.00187760,0.00000031,-1.00872499,-0.50615671,0.000097 62,1.00704877,-0.00003571,-0.00114158,-0.00076681,0.00015742,0.0001299 4,0.00003235,0.00018671,0.00026738,0.00018502,0.00020672,0.00050290,0. 00024950,-0.00042239,0.00120443,-0.00000013,0.00003737,0.00002016,-0.0 0003942,0.00003739,0.00002013,0.00003941,-0.00027412,-0.00022167,-0.00 000002,-0.00828245,0.01013512,0.00000136,0.00100917,0.00136704,0.00039 558,0.00100779,0.00136649,-0.00039638,-0.00003513,-0.00114256,0.000767 39,0.00018700,0.00026751,-0.00018508,0.00015749,0.00012997,-0.00003241 ,0.00020746,0.00050307,-0.00024927,-0.00002587,-0.00400146,0.00000095, -0.50968364,-0.29100531,0.00004887,0.51556482,0.28159843,-0.00017019,- 0.00062960,-0.00016741,-0.00007268,-0.00000226,0.00004410,0.00014669,0 .00014273,0.00010979,0.00018293,0.00032512,-0.00022285,0.00000028,-0.0 0000047,0.00008225,0.00004036,-0.00000976,-0.00001989,-0.00004040,0.00 000976,-0.00001998,0.00000013,0.00000004,-0.00012884,0.00000201,0.0000 0197,0.01766354,0.00310748,0.00088688,-0.00053847,-0.00310779,-0.00088 765,-0.00053793,0.00016982,0.00063038,-0.00016784,-0.00014690,-0.00014 291,0.00010996,0.00007278,0.00000230,0.00004414,-0.00018355,-0.0003253 5,-0.00022314,0.00000019,0.00000137,0.00052911,0.00009720,0.00004839,- 0.03264001,-0.00009838,-0.00005092,0.01608346||0.00000648,-0.00000687, -0.00000276,-0.00000253,-0.00000868,0.00000395,-0.00000969,0.00000860, -0.00000136,0.00000768,0.00000373,-0.00000723,0.00001253,0.00000674,0. 00000091,-0.00000300,-0.00000701,0.00000704,-0.00000372,-0.00000641,-0 .00000722,-0.00001485,0.00000413,0.00000040,0.00003561,-0.00007623,-0. 00000105,-0.00000398,0.00002533,-0.00001000,-0.00000421,0.00002502,0.0 0000934,0.00000290,-0.00000372,0.00000045,-0.00001021,0.00000786,0.000 00113,-0.00000188,-0.00000850,-0.00000374,0.00000553,0.00000405,0.0000 0610,-0.00001132,0.00003078,-0.00000094,-0.00003230,-0.00000596,0.0000 0560,0.00002695,0.00000712,-0.00000063|||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 15:42:20 2014.