Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/107021/Gau-6925.inp" -scrdir="/home/scan-user-1/run/107021/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6926. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9056497.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ kyh12_N(CH3)3(CH2CN)_frequency ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.6669 -0.01849 0. C 0.586 -0.88691 1.23742 H -0.36235 -1.42357 1.23343 H 1.41766 -1.59076 1.21615 H 0.65637 -0.25027 2.11994 C -0.46838 1.00181 0. H -0.35392 1.62854 -0.88877 H -0.35392 1.62853 0.88878 C 1.97482 0.73932 0. H 2.79156 0.01794 0. H 2.02686 1.36004 -0.89494 H 2.02686 1.36004 0.89495 C 0.586 -0.88691 -1.23743 H -0.36235 -1.42357 -1.23343 H 0.65637 -0.25026 -2.11994 H 1.41766 -1.59076 -1.21615 C -1.7768 0.35428 0. N -2.80555 -0.18086 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 1.237424 3 1 0 -0.362349 -1.423570 1.233430 4 1 0 1.417659 -1.590759 1.216151 5 1 0 0.656366 -0.250269 2.119939 6 6 0 -0.468376 1.001808 0.000001 7 1 0 -0.353917 1.628535 -0.888772 8 1 0 -0.353917 1.628534 0.888775 9 6 0 1.974815 0.739319 0.000001 10 1 0 2.791557 0.017939 0.000000 11 1 0 2.026859 1.360041 -0.894943 12 1 0 2.026859 1.360039 0.894947 13 6 0 0.585996 -0.886909 -1.237426 14 1 0 -0.362348 -1.423567 -1.233434 15 1 0 0.656367 -0.250264 -2.119939 16 1 0 1.417660 -1.590756 -1.216154 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513908 0.000000 3 H 2.134233 1.089667 0.000000 4 H 2.124780 1.089733 1.787926 0.000000 5 H 2.132598 1.090458 1.788942 1.786984 0.000000 6 C 1.526388 2.492023 2.723058 3.428929 2.706821 7 H 2.131825 3.425145 3.717413 4.234742 3.688213 8 H 2.131825 2.707851 3.071514 3.689106 2.462994 9 C 1.511594 2.470762 3.414934 2.686765 2.685466 10 H 2.124969 2.685978 3.680546 2.440190 3.020781 11 H 2.133251 3.416413 4.241082 3.679003 3.682508 12 H 2.133252 2.691128 3.683933 3.030100 2.443757 13 C 1.513908 2.474850 2.700462 2.684606 3.417918 14 H 2.134233 2.700461 2.466864 3.032630 3.695878 15 H 2.132597 3.417917 3.695878 3.675050 4.239878 16 H 2.124780 2.684606 3.032630 2.432305 3.675050 17 C 2.471972 2.941869 2.585108 3.932784 3.283281 18 N 3.476245 3.678630 3.005815 4.615447 4.060028 6 7 8 9 10 6 C 0.000000 7 H 1.093529 0.000000 8 H 1.093529 1.777547 0.000000 9 C 2.457251 2.646434 2.646434 0.000000 10 H 3.405167 3.643891 3.643891 1.089705 0.000000 11 H 2.674968 2.395876 2.986944 1.090380 1.785196 12 H 2.674968 2.986945 2.395876 1.090381 1.785196 13 C 2.492023 2.707851 3.425145 2.470761 2.685977 14 H 2.723059 3.071513 3.717413 3.414933 3.680546 15 H 2.706820 2.462992 3.688213 2.685466 3.020780 16 H 3.428929 3.689105 4.234742 2.686765 2.440189 17 C 1.459888 2.106714 2.106715 3.771325 4.580725 18 N 2.619367 3.174007 3.174007 4.868123 5.600637 11 12 13 14 15 11 H 0.000000 12 H 1.789890 0.000000 13 C 2.691127 3.416413 0.000000 14 H 3.683933 4.241082 1.089667 0.000000 15 H 2.443756 3.682508 1.090458 1.788941 0.000000 16 H 3.030099 3.679003 1.089733 1.787926 1.786984 17 C 4.034888 4.034888 2.941869 2.585108 3.283281 18 N 5.150483 5.150483 3.678631 3.005816 4.060029 16 17 18 16 H 0.000000 17 C 3.932784 0.000000 18 N 4.615448 1.159609 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 7 0 -0.666900 -0.018491 0.000000 2 6 0 -0.585995 -0.886912 -1.237424 3 1 0 0.362349 -1.423570 -1.233430 4 1 0 -1.417659 -1.590759 -1.216151 5 1 0 -0.656366 -0.250269 -2.119939 6 6 0 0.468376 1.001808 -0.000001 7 1 0 0.353917 1.628535 0.888772 8 1 0 0.353917 1.628534 -0.888775 9 6 0 -1.974815 0.739319 -0.000001 10 1 0 -2.791557 0.017939 0.000000 11 1 0 -2.026859 1.360041 0.894943 12 1 0 -2.026859 1.360039 -0.894947 13 6 0 -0.585996 -0.886909 1.237426 14 1 0 0.362348 -1.423567 1.233434 15 1 0 -0.656367 -0.250264 2.119939 16 1 0 -1.417660 -1.590756 1.216154 17 6 0 1.776803 0.354281 0.000000 18 7 0 2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765804 1.7564338 1.7396884 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 315.9058599145 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-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) = -306.393763832 A.U. after 15 cycles NFock= 15 Conv=0.53D-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= 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= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 22 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= 5.11D-13 1.70D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.10D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 296 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 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853251 0.229814 -0.027984 -0.028147 -0.029743 0.221243 2 C 0.229814 4.953240 0.387882 0.389953 0.388589 -0.042348 3 H -0.027984 0.387882 0.469173 -0.020524 -0.021642 -0.006126 4 H -0.028147 0.389953 -0.020524 0.490777 -0.022774 0.003877 5 H -0.029743 0.388589 -0.021642 -0.022774 0.497749 -0.001305 6 C 0.221243 -0.042348 -0.006126 0.003877 -0.001305 5.056411 7 H -0.031022 0.003578 0.000103 -0.000144 0.000016 0.386243 8 H -0.031022 -0.002918 -0.000257 -0.000047 0.003119 0.386243 9 C 0.234965 -0.043510 0.003515 -0.002941 -0.002727 -0.045880 10 H -0.028042 -0.003011 -0.000007 0.002966 -0.000379 0.003615 11 H -0.028731 0.003738 -0.000174 0.000032 0.000011 -0.003098 12 H -0.028731 -0.002932 0.000025 -0.000404 0.003106 -0.003098 13 C 0.229814 -0.044244 -0.002683 -0.003285 0.003663 -0.042348 14 H -0.027984 -0.002683 0.002661 -0.000364 0.000029 -0.006126 15 H -0.029743 0.003663 0.000029 0.000030 -0.000188 -0.001305 16 H -0.028147 -0.003285 -0.000364 0.003275 0.000030 0.003877 17 C -0.037546 -0.005725 0.009685 0.000176 -0.001204 0.258834 18 N -0.001096 -0.001584 0.002227 0.000025 -0.000019 -0.080165 7 8 9 10 11 12 1 N -0.031022 -0.031022 0.234965 -0.028042 -0.028731 -0.028731 2 C 0.003578 -0.002918 -0.043510 -0.003011 0.003738 -0.002932 3 H 0.000103 -0.000257 0.003515 -0.000007 -0.000174 0.000025 4 H -0.000144 -0.000047 -0.002941 0.002966 0.000032 -0.000404 5 H 0.000016 0.003119 -0.002727 -0.000379 0.000011 0.003106 6 C 0.386243 0.386243 -0.045880 0.003615 -0.003098 -0.003098 7 H 0.471656 -0.020931 -0.002246 -0.000018 0.003455 -0.000471 8 H -0.020931 0.471655 -0.002246 -0.000018 -0.000471 0.003455 9 C -0.002246 -0.002246 4.926306 0.391931 0.389359 0.389359 10 H -0.000018 -0.000018 0.391931 0.488265 -0.022245 -0.022245 11 H 0.003455 -0.000471 0.389359 -0.022245 0.495960 -0.023096 12 H -0.000471 0.003455 0.389359 -0.022245 -0.023096 0.495960 13 C -0.002918 0.003578 -0.043510 -0.003011 -0.002932 0.003738 14 H -0.000257 0.000103 0.003515 -0.000007 0.000025 -0.000174 15 H 0.003119 0.000016 -0.002727 -0.000379 0.003106 0.000011 16 H -0.000047 -0.000144 -0.002941 0.002966 -0.000404 0.000032 17 C -0.029257 -0.029257 0.004182 -0.000216 0.000126 0.000126 18 N -0.000374 -0.000374 -0.000043 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 N 0.229814 -0.027984 -0.029743 -0.028147 -0.037546 -0.001096 2 C -0.044244 -0.002683 0.003663 -0.003285 -0.005725 -0.001584 3 H -0.002683 0.002661 0.000029 -0.000364 0.009685 0.002227 4 H -0.003285 -0.000364 0.000030 0.003275 0.000176 0.000025 5 H 0.003663 0.000029 -0.000188 0.000030 -0.001204 -0.000019 6 C -0.042348 -0.006126 -0.001305 0.003877 0.258834 -0.080165 7 H -0.002918 -0.000257 0.003119 -0.000047 -0.029257 -0.000374 8 H 0.003578 0.000103 0.000016 -0.000144 -0.029257 -0.000374 9 C -0.043510 0.003515 -0.002727 -0.002941 0.004182 -0.000043 10 H -0.003011 -0.000007 -0.000379 0.002966 -0.000216 0.000000 11 H -0.002932 0.000025 0.003106 -0.000404 0.000126 0.000001 12 H 0.003738 -0.000174 0.000011 0.000032 0.000126 0.000001 13 C 4.953240 0.387882 0.388589 0.389953 -0.005725 -0.001584 14 H 0.387882 0.469173 -0.021642 -0.020524 0.009685 0.002227 15 H 0.388589 -0.021642 0.497749 -0.022774 -0.001204 -0.000019 16 H 0.389953 -0.020524 -0.022774 0.490776 0.000176 0.000025 17 C -0.005725 0.009685 -0.001204 0.000176 4.680690 0.792323 18 N -0.001584 0.002227 -0.000019 0.000025 0.792323 6.682902 Mulliken charges: 1 1 N -0.411144 2 C -0.208218 3 H 0.204460 4 H 0.187521 5 H 0.183667 6 C -0.088546 7 H 0.219515 8 H 0.219515 9 C -0.194360 10 H 0.189832 11 H 0.185336 12 H 0.185335 13 C -0.208218 14 H 0.204460 15 H 0.183667 16 H 0.187521 17 C 0.354131 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411144 2 C 0.367430 6 C 0.350483 9 C 0.366143 13 C 0.367430 17 C 0.354131 18 N -0.394474 APT charges: 1 1 N -0.362117 2 C 0.163489 3 H 0.072382 4 H 0.059283 5 H 0.053179 6 C 0.364633 7 H 0.057253 8 H 0.057253 9 C 0.196355 10 H 0.057176 11 H 0.054113 12 H 0.054113 13 C 0.163489 14 H 0.072382 15 H 0.053179 16 H 0.059283 17 C -0.058236 18 N -0.117205 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362117 2 C 0.348332 6 C 0.479138 9 C 0.361756 13 C 0.348332 17 C -0.058236 18 N -0.117205 Electronic spatial extent (au): = 802.2019 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= 1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= 1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0478 YYY= 1.2373 ZZZ= 0.0000 XYY= -5.5353 XXY= 5.1574 XXZ= 0.0000 XZZ= -5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2151 YYYY= -189.5970 ZZZZ= -178.0659 XXXY= 9.8146 XXXZ= 0.0000 YYYX= 3.1013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.8888 XXZZ= -134.7302 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0608 N-N= 3.159058599145D+02 E-N=-1.330070693563D+03 KE= 3.033943384217D+02 Exact polarizability: 70.476 -4.180 54.501 0.000 0.000 52.335 Approx polarizability: 102.547 -12.616 79.840 0.000 0.000 72.360 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 --- -2.6246 0.0003 0.0007 0.0008 7.1467 9.6708 Low frequencies --- 91.7740 154.0283 210.9278 Diagonal vibrational polarizability: 6.5997045 7.1876581 21.2238169 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 -- 91.7688 154.0282 210.9274 Red. masses -- 3.0513 5.3775 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1555 8.5325 0.3910 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.06 0.06 0.00 0.00 0.00 -0.01 2 6 0.15 -0.01 0.07 0.19 0.08 -0.01 -0.02 0.01 -0.01 3 1 0.10 -0.10 0.24 0.26 0.21 -0.01 -0.16 -0.23 0.12 4 1 0.08 0.07 -0.08 0.29 -0.04 -0.01 -0.21 0.22 -0.17 5 1 0.37 -0.01 0.05 0.10 0.08 0.00 0.28 0.05 -0.01 6 6 0.00 0.00 0.19 -0.04 0.17 0.00 0.00 0.00 -0.02 7 1 0.04 -0.16 0.31 -0.07 0.16 0.00 0.02 -0.01 0.00 8 1 -0.04 0.16 0.31 -0.07 0.16 0.00 -0.02 0.01 0.00 9 6 0.00 0.00 -0.12 -0.05 -0.13 0.00 0.00 0.00 0.03 10 1 0.00 0.00 -0.10 0.06 -0.26 0.00 0.00 0.00 0.40 11 1 -0.06 0.09 -0.19 -0.15 -0.14 0.00 0.17 0.26 -0.15 12 1 0.06 -0.09 -0.19 -0.15 -0.14 0.00 -0.17 -0.26 -0.15 13 6 -0.15 0.01 0.07 0.19 0.08 0.01 0.02 -0.01 -0.01 14 1 -0.10 0.10 0.24 0.26 0.21 0.01 0.16 0.23 0.12 15 1 -0.37 0.01 0.05 0.10 0.08 0.00 -0.28 -0.05 -0.01 16 1 -0.08 -0.07 -0.08 0.29 -0.04 0.01 0.21 -0.22 -0.17 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 0.04 4 5 6 A A A Frequencies -- 283.9947 285.2925 327.7523 Red. masses -- 1.0428 1.0464 2.9798 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0880 0.0614 0.7252 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.04 0.00 2 6 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.16 -0.08 3 1 0.11 0.20 -0.14 -0.15 -0.31 0.22 -0.02 0.12 -0.10 4 1 0.15 -0.16 0.11 -0.21 0.25 -0.20 -0.03 0.19 -0.24 5 1 -0.24 -0.01 0.00 0.43 0.02 0.00 0.09 0.29 0.01 6 6 0.00 0.00 0.04 -0.02 0.01 0.00 0.05 -0.06 0.00 7 1 -0.01 -0.04 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 8 1 0.01 0.04 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 9 6 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.16 -0.17 0.00 10 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 -0.35 0.00 11 1 0.18 0.35 -0.25 0.01 -0.01 0.00 -0.30 -0.18 0.00 12 1 -0.18 -0.35 -0.25 0.01 -0.01 0.00 -0.30 -0.18 0.00 13 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.16 0.08 14 1 -0.11 -0.20 -0.14 -0.15 -0.31 -0.22 -0.02 0.12 0.10 15 1 0.24 0.01 0.00 0.43 0.02 0.00 0.09 0.29 -0.01 16 1 -0.15 0.16 0.11 -0.21 0.25 0.20 -0.03 0.19 0.24 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 -- 352.1264 378.2219 416.7169 Red. masses -- 2.8549 2.6800 3.5578 Frc consts -- 0.2086 0.2259 0.3640 IR Inten -- 0.0357 0.0473 0.3634 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.00 0.01 -0.08 -0.02 0.00 2 6 0.19 0.04 0.02 -0.05 0.00 0.02 0.16 0.01 -0.01 3 1 0.28 0.19 0.10 -0.04 0.01 -0.05 0.24 0.16 0.13 4 1 0.31 -0.09 -0.10 -0.04 -0.02 0.09 0.27 -0.11 -0.16 5 1 0.20 0.06 0.03 -0.13 -0.01 0.02 0.22 0.03 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 0.10 -0.12 -0.11 0.00 7 1 0.12 0.09 -0.18 0.22 -0.38 0.41 -0.03 -0.10 0.00 8 1 -0.12 -0.09 -0.18 -0.22 0.38 0.41 -0.03 -0.10 0.00 9 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.01 0.16 0.00 10 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.13 0.33 0.00 11 1 0.13 -0.02 0.18 -0.10 -0.01 -0.07 0.15 0.18 0.00 12 1 -0.13 0.02 0.18 0.10 0.01 -0.07 0.15 0.18 0.00 13 6 -0.19 -0.04 0.02 0.05 0.00 0.02 0.16 0.01 0.01 14 1 -0.28 -0.19 0.10 0.04 -0.01 -0.05 0.24 0.16 -0.13 15 1 -0.20 -0.06 0.03 0.13 0.01 0.02 0.22 0.03 0.00 16 1 -0.31 0.09 -0.10 0.04 0.02 0.09 0.27 -0.11 0.16 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 -- 435.4707 442.9584 570.7254 Red. masses -- 2.6562 2.2902 4.0957 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9268 0.0323 1.7434 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.15 0.00 0.00 0.00 0.15 0.19 0.09 0.00 2 6 0.03 -0.05 0.18 -0.03 0.15 0.09 -0.05 0.03 0.07 3 1 0.04 -0.03 0.38 -0.04 0.14 -0.04 -0.14 -0.13 -0.09 4 1 0.06 -0.08 0.30 -0.03 0.16 -0.01 -0.15 0.16 0.31 5 1 0.08 -0.29 0.01 -0.05 0.28 0.18 -0.17 -0.05 0.02 6 6 0.06 0.06 0.00 0.00 0.00 -0.08 0.02 0.11 0.00 7 1 0.14 0.07 0.01 0.05 0.25 -0.25 0.11 0.11 0.02 8 1 0.14 0.07 -0.01 -0.05 -0.25 -0.25 0.11 0.11 -0.02 9 6 -0.17 0.02 0.00 0.00 0.00 -0.14 0.22 -0.15 0.00 10 1 -0.06 -0.11 0.00 0.00 0.00 -0.24 0.32 -0.26 0.00 11 1 -0.26 0.00 0.01 -0.20 0.14 -0.26 0.10 -0.16 0.00 12 1 -0.26 0.00 -0.01 0.20 -0.14 -0.26 0.10 -0.16 0.00 13 6 0.03 -0.05 -0.18 0.03 -0.15 0.09 -0.05 0.03 -0.07 14 1 0.04 -0.03 -0.38 0.04 -0.14 -0.04 -0.14 -0.13 0.09 15 1 0.08 -0.29 -0.01 0.05 -0.28 0.18 -0.17 -0.05 -0.02 16 1 0.06 -0.08 -0.30 0.03 -0.16 -0.01 -0.15 0.16 -0.31 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 -- 745.7361 895.3733 911.6748 Red. masses -- 4.2057 3.2327 2.6634 Frc consts -- 1.3780 1.5269 1.3043 IR Inten -- 0.2547 28.0435 19.5089 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.05 0.00 0.23 0.11 0.00 0.00 0.00 0.21 2 6 0.01 -0.16 -0.23 0.05 -0.01 -0.05 0.01 -0.13 -0.14 3 1 0.00 -0.19 -0.23 -0.05 -0.20 -0.21 0.02 -0.11 -0.21 4 1 -0.03 -0.11 -0.12 -0.08 0.16 0.27 -0.03 -0.07 -0.16 5 1 -0.02 -0.18 -0.25 -0.09 -0.10 -0.10 -0.03 0.07 0.01 6 6 0.14 0.27 0.00 -0.06 -0.25 0.00 0.00 0.00 0.14 7 1 0.22 0.25 0.03 0.00 -0.19 -0.04 0.09 0.46 -0.17 8 1 0.22 0.25 -0.03 0.00 -0.19 0.04 -0.09 -0.46 -0.17 9 6 -0.13 0.08 0.00 -0.14 0.13 0.00 0.00 0.00 0.05 10 1 -0.13 0.08 0.00 0.17 -0.22 0.00 0.00 0.00 -0.08 11 1 -0.13 0.09 0.00 -0.32 0.07 0.03 -0.23 0.15 -0.07 12 1 -0.13 0.09 0.00 -0.32 0.07 -0.03 0.23 -0.15 -0.07 13 6 0.01 -0.16 0.23 0.05 -0.01 0.05 -0.01 0.13 -0.14 14 1 0.00 -0.19 0.23 -0.05 -0.20 0.21 -0.02 0.11 -0.21 15 1 -0.02 -0.18 0.25 -0.09 -0.10 0.10 0.03 -0.07 0.01 16 1 -0.03 -0.11 0.12 -0.08 0.16 -0.27 0.03 0.07 -0.16 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 -- 963.1945 990.3302 1008.2282 Red. masses -- 2.8951 2.9498 1.5834 Frc consts -- 1.5825 1.7045 0.9483 IR Inten -- 14.4388 20.3152 2.1674 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.22 0.00 -0.10 0.04 0.00 0.00 0.00 -0.09 2 6 -0.03 -0.02 -0.12 -0.04 -0.01 -0.02 0.02 0.06 0.02 3 1 0.03 0.10 0.28 0.05 0.15 0.21 -0.06 -0.09 0.05 4 1 0.06 -0.12 0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 5 1 0.09 -0.26 -0.30 0.10 -0.05 -0.06 -0.06 -0.18 -0.15 6 6 -0.17 -0.04 0.00 0.28 -0.16 0.00 0.00 0.00 0.16 7 1 -0.16 0.01 -0.03 0.46 -0.12 0.00 -0.12 0.45 -0.17 8 1 -0.16 0.01 0.03 0.46 -0.12 0.00 0.12 -0.45 -0.17 9 6 0.18 -0.04 0.00 0.06 -0.02 0.00 0.00 0.00 -0.04 10 1 0.38 -0.26 0.00 0.18 -0.15 0.00 0.00 0.00 0.11 11 1 -0.11 -0.07 0.00 -0.09 -0.05 0.01 0.19 -0.13 0.06 12 1 -0.11 -0.07 0.00 -0.09 -0.05 -0.01 -0.19 0.13 0.06 13 6 -0.03 -0.02 0.12 -0.04 -0.01 0.02 -0.02 -0.06 0.02 14 1 0.03 0.10 -0.28 0.05 0.15 -0.21 0.06 0.09 0.05 15 1 0.09 -0.26 0.30 0.10 -0.05 0.06 0.06 0.18 -0.15 16 1 0.06 -0.12 -0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 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 -- 1077.7292 1139.6122 1139.7446 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0154 IR Inten -- 0.0080 0.1503 1.0243 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.04 0.00 2 6 -0.04 0.05 -0.04 0.08 0.03 -0.03 -0.03 -0.04 0.04 3 1 0.00 0.12 0.36 -0.08 -0.26 -0.16 0.05 0.11 -0.04 4 1 0.10 -0.11 0.09 -0.09 0.25 0.39 0.03 -0.12 -0.27 5 1 0.11 -0.26 -0.27 -0.17 -0.14 -0.13 0.07 0.17 0.19 6 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 7 1 0.00 0.01 0.00 0.28 -0.11 0.05 -0.13 0.01 0.01 8 1 0.00 -0.01 0.00 -0.28 0.11 0.05 -0.13 0.01 -0.01 9 6 0.00 0.00 0.08 0.00 0.00 0.02 0.04 0.11 0.00 10 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.45 -0.35 0.00 11 1 -0.30 0.23 -0.10 -0.07 0.05 -0.02 -0.36 -0.03 0.08 12 1 0.30 -0.23 -0.10 0.07 -0.05 -0.02 -0.36 -0.03 -0.08 13 6 0.04 -0.05 -0.04 -0.08 -0.03 -0.03 -0.03 -0.04 -0.04 14 1 0.00 -0.12 0.36 0.08 0.26 -0.16 0.05 0.11 0.04 15 1 -0.11 0.26 -0.27 0.17 0.14 -0.13 0.07 0.17 -0.19 16 1 -0.10 0.11 0.09 0.09 -0.25 0.39 0.03 -0.12 0.27 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 -- 1221.9522 1259.4144 1295.7289 Red. masses -- 1.2963 1.8140 1.9422 Frc consts -- 1.1404 1.6952 1.9212 IR Inten -- 0.0166 1.1205 0.3124 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 -0.11 0.14 0.00 0.17 0.12 0.00 2 6 0.05 -0.01 0.04 0.06 -0.09 0.03 -0.09 -0.05 0.01 3 1 -0.01 -0.11 -0.20 0.06 -0.09 -0.35 0.10 0.28 0.08 4 1 -0.06 0.12 0.02 -0.17 0.17 -0.13 0.05 -0.23 -0.29 5 1 -0.09 0.08 0.11 -0.16 0.27 0.32 0.24 0.13 0.12 6 6 0.00 0.00 0.01 -0.05 -0.04 0.00 -0.04 -0.03 0.00 7 1 -0.48 -0.06 -0.02 0.23 0.06 -0.02 0.03 0.04 -0.04 8 1 0.48 0.06 -0.02 0.23 0.06 0.02 0.03 0.04 0.04 9 6 0.00 0.00 0.10 0.04 -0.04 0.00 -0.07 -0.07 0.00 10 1 0.00 0.00 -0.19 -0.02 0.04 0.00 -0.28 0.17 0.00 11 1 -0.28 0.24 -0.08 0.02 0.01 -0.03 0.26 0.08 -0.09 12 1 0.28 -0.24 -0.08 0.02 0.01 0.03 0.26 0.08 0.09 13 6 -0.05 0.01 0.04 0.06 -0.09 -0.03 -0.09 -0.05 -0.01 14 1 0.01 0.11 -0.20 0.06 -0.09 0.35 0.10 0.28 -0.08 15 1 0.09 -0.08 0.11 -0.16 0.27 -0.32 0.24 0.13 -0.12 16 1 0.06 -0.12 0.02 -0.17 0.17 0.13 0.05 -0.23 0.29 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 -- 1332.9480 1394.9848 1453.8504 Red. masses -- 1.4947 1.3785 1.1411 Frc consts -- 1.5647 1.5805 1.4211 IR Inten -- 3.3822 7.8160 8.3815 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 0.02 -0.08 0.00 0.00 0.00 0.04 2 6 0.01 0.01 -0.06 -0.01 0.01 -0.01 0.00 0.05 0.05 3 1 -0.03 -0.05 0.14 -0.02 0.01 0.08 -0.13 -0.20 -0.33 4 1 0.03 -0.01 0.16 0.03 -0.04 0.07 0.15 -0.16 -0.33 5 1 -0.01 -0.04 -0.09 0.04 0.01 -0.01 0.02 -0.33 -0.23 6 6 0.00 0.00 -0.04 -0.15 0.01 0.00 0.00 0.00 0.00 7 1 -0.56 -0.20 0.02 0.63 0.18 -0.01 -0.03 -0.02 0.00 8 1 0.56 0.20 0.02 0.63 0.18 0.01 0.03 0.02 0.00 9 6 0.00 0.00 -0.07 -0.02 0.04 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.23 0.15 -0.14 0.00 0.00 0.00 0.04 11 1 0.10 -0.17 0.06 0.06 -0.08 0.08 0.00 -0.02 0.01 12 1 -0.10 0.17 0.06 0.06 -0.08 -0.08 0.00 0.02 0.01 13 6 -0.01 -0.01 -0.06 -0.01 0.01 0.01 0.00 -0.05 0.05 14 1 0.03 0.05 0.14 -0.02 0.01 -0.08 0.13 0.20 -0.33 15 1 0.01 0.04 -0.09 0.04 0.01 0.01 -0.02 0.33 -0.23 16 1 -0.03 0.01 0.16 0.03 -0.04 -0.07 -0.15 0.16 -0.33 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 -- 1454.6918 1475.4708 1484.5822 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4262 1.4005 1.3539 IR Inten -- 8.3495 2.7475 0.2261 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.04 -0.01 0.00 -0.01 0.02 -0.02 0.02 3 1 -0.06 -0.11 -0.23 0.00 0.01 -0.03 0.12 0.18 0.13 4 1 0.06 -0.06 -0.23 0.01 -0.02 0.15 -0.21 0.25 -0.26 5 1 -0.02 -0.20 -0.13 0.11 0.08 0.05 -0.28 -0.18 -0.09 6 6 0.01 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 7 1 -0.05 -0.05 0.03 -0.15 0.46 -0.38 0.01 0.00 0.00 8 1 -0.05 -0.05 -0.03 -0.15 0.46 0.38 -0.01 0.00 0.00 9 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 10 1 0.28 -0.35 0.00 -0.01 0.02 0.00 0.00 0.00 0.38 11 1 0.42 -0.12 0.12 0.07 -0.21 0.16 -0.24 -0.10 0.03 12 1 0.42 -0.12 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 13 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 14 1 -0.06 -0.11 0.23 0.00 0.01 0.03 -0.12 -0.18 0.13 15 1 -0.02 -0.20 0.13 0.11 0.08 -0.05 0.28 0.18 -0.09 16 1 0.06 -0.06 0.23 0.01 -0.02 -0.15 0.21 -0.25 -0.26 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 -- 1495.1928 1495.8960 1502.5376 Red. masses -- 1.0604 1.0398 1.1345 Frc consts -- 1.3967 1.3708 1.5090 IR Inten -- 3.4112 0.3095 2.5588 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.03 0.03 0.02 -0.01 0.00 0.04 0.04 3 1 0.06 0.12 -0.26 -0.15 -0.27 0.33 -0.17 -0.26 -0.22 4 1 -0.04 0.04 -0.03 0.11 -0.11 -0.21 0.21 -0.22 -0.19 5 1 0.19 -0.17 -0.12 -0.41 0.09 0.08 0.03 -0.14 -0.09 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 7 1 0.05 -0.12 0.09 0.02 0.01 0.00 0.06 0.18 -0.13 8 1 0.05 -0.12 -0.09 -0.02 -0.01 0.00 0.06 0.18 0.13 9 6 0.04 0.02 0.00 0.00 0.00 0.01 0.05 -0.04 0.00 10 1 -0.26 0.33 0.00 0.00 0.00 -0.20 -0.11 0.15 0.00 11 1 -0.17 -0.35 0.24 0.13 0.05 -0.02 -0.23 0.20 -0.17 12 1 -0.17 -0.35 -0.24 -0.13 -0.05 -0.02 -0.23 0.20 0.17 13 6 -0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.00 0.04 -0.04 14 1 0.06 0.12 0.26 0.15 0.27 0.33 -0.17 -0.26 0.22 15 1 0.19 -0.17 0.12 0.41 -0.09 0.08 0.03 -0.14 0.09 16 1 -0.04 0.04 0.03 -0.11 0.11 -0.21 0.21 -0.22 0.19 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 -- 1519.0013 1520.3411 1532.5351 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4790 46.6846 60.7333 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.03 0.03 0.00 0.03 0.04 0.00 2 6 0.00 0.02 -0.01 -0.02 0.00 -0.02 0.01 0.01 -0.02 3 1 -0.12 -0.20 0.02 -0.11 -0.18 -0.15 -0.14 -0.25 0.27 4 1 0.17 -0.19 0.10 0.20 -0.24 0.33 0.14 -0.15 -0.16 5 1 0.04 0.17 0.11 0.31 0.24 0.13 -0.30 0.13 0.11 6 6 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 7 1 0.06 0.02 0.00 -0.01 -0.18 0.13 0.00 -0.06 0.04 8 1 -0.06 -0.02 0.00 -0.01 -0.18 -0.13 0.00 -0.06 -0.04 9 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.02 0.00 10 1 0.00 0.00 0.55 0.04 -0.05 0.00 -0.15 0.18 0.00 11 1 -0.39 -0.12 0.04 0.06 -0.02 0.02 -0.01 -0.28 0.20 12 1 0.39 0.12 0.04 0.06 -0.02 -0.02 -0.01 -0.28 -0.20 13 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 0.01 0.01 0.02 14 1 0.12 0.20 0.02 -0.11 -0.18 0.15 -0.14 -0.25 -0.27 15 1 -0.04 -0.17 0.11 0.31 0.24 -0.13 -0.30 0.13 -0.11 16 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 0.14 -0.15 0.16 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 -- 2384.6153 3086.9338 3089.1702 Red. masses -- 12.6092 1.0422 1.0427 Frc consts -- 42.2451 5.8511 5.8628 IR Inten -- 7.6470 0.7139 0.0939 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 3 1 0.00 0.00 0.00 -0.04 0.02 0.00 -0.19 0.11 0.00 4 1 0.00 0.00 0.00 0.04 0.04 0.00 0.18 0.15 -0.01 5 1 0.00 0.00 0.00 0.00 -0.03 0.05 0.02 -0.16 0.21 6 6 -0.09 0.05 0.00 -0.01 0.04 0.00 0.01 -0.04 0.00 7 1 -0.04 0.04 -0.01 0.05 -0.25 -0.37 -0.05 0.26 0.39 8 1 -0.04 0.04 0.01 0.05 -0.25 0.37 -0.05 0.26 -0.39 9 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 10 1 0.00 0.00 0.00 -0.30 -0.28 0.00 -0.20 -0.18 0.00 11 1 0.00 0.00 0.00 -0.01 0.26 0.37 -0.01 0.15 0.23 12 1 0.00 0.00 0.00 -0.01 0.26 -0.37 -0.01 0.15 -0.23 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 14 1 0.00 0.00 0.00 -0.04 0.02 0.00 -0.19 0.11 0.00 15 1 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.16 -0.21 16 1 0.00 0.00 0.00 0.04 0.04 0.00 0.18 0.15 0.01 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 -- 3089.7126 3096.2342 3144.3591 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8514 6.4601 IR Inten -- 0.4446 0.3141 2.1409 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.03 0.00 0.01 0.02 0.00 0.00 0.00 3 1 0.34 -0.19 0.01 0.28 -0.16 0.00 -0.01 0.01 0.00 4 1 -0.31 -0.26 0.01 -0.24 -0.20 0.01 0.01 0.01 0.00 5 1 -0.03 0.26 -0.34 -0.02 0.21 -0.28 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.10 7 1 0.00 0.01 0.01 -0.03 0.15 0.22 -0.08 0.40 0.57 8 1 0.00 -0.01 0.01 -0.03 0.15 -0.22 0.08 -0.40 0.57 9 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.18 -0.17 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.01 -0.01 0.15 0.23 0.00 -0.02 -0.02 12 1 0.00 -0.01 0.01 -0.01 0.15 -0.23 0.00 0.02 -0.02 13 6 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 14 1 -0.34 0.19 0.01 0.28 -0.16 0.00 0.01 -0.01 0.00 15 1 0.03 -0.26 -0.34 -0.02 0.21 0.28 0.00 -0.01 -0.01 16 1 0.31 0.26 0.01 -0.24 -0.20 -0.01 -0.01 -0.01 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 -- 3188.8645 3191.8124 3192.3739 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6601 IR Inten -- 0.0072 0.0754 0.1565 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.02 0.01 0.04 -0.03 0.01 0.05 -0.03 3 1 0.10 -0.05 0.00 0.10 -0.05 0.00 0.11 -0.05 0.00 4 1 -0.16 -0.13 0.00 -0.26 -0.21 0.01 -0.28 -0.23 0.01 5 1 0.02 -0.17 0.23 0.03 -0.24 0.32 0.03 -0.27 0.37 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 9 6 0.00 0.00 0.08 -0.03 -0.05 0.00 0.00 0.00 -0.05 10 1 0.00 0.00 0.01 0.41 0.37 0.00 0.00 0.00 -0.01 11 1 0.02 -0.34 -0.49 -0.01 0.13 0.21 -0.01 0.21 0.30 12 1 -0.02 0.34 -0.49 -0.01 0.13 -0.21 0.01 -0.21 0.30 13 6 0.00 -0.03 -0.02 0.01 0.04 0.03 -0.01 -0.05 -0.03 14 1 -0.10 0.05 0.00 0.10 -0.05 0.00 -0.11 0.05 0.00 15 1 -0.02 0.17 0.23 0.03 -0.24 -0.32 -0.03 0.27 0.37 16 1 0.16 0.13 0.00 -0.26 -0.21 -0.01 0.28 0.23 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 46 47 48 A A A Frequencies -- 3196.0795 3197.2915 3201.2393 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6976 IR Inten -- 0.0378 0.0017 0.3451 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 -0.04 0.03 -0.07 0.01 -0.01 -0.07 0.00 0.00 3 1 -0.23 0.12 0.00 0.49 -0.28 0.01 0.45 -0.26 0.01 4 1 0.14 0.11 0.00 0.30 0.26 -0.02 0.34 0.29 -0.02 5 1 -0.02 0.22 -0.30 0.00 -0.08 0.11 -0.01 -0.03 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 10 1 0.44 0.40 0.00 0.00 0.00 0.00 0.13 0.12 0.00 11 1 -0.01 0.15 0.23 0.00 0.02 0.02 0.00 0.04 0.06 12 1 -0.01 0.15 -0.23 0.00 -0.02 0.02 0.00 0.04 -0.06 13 6 0.01 -0.04 -0.03 0.07 -0.01 -0.01 -0.07 0.00 0.00 14 1 -0.23 0.12 0.00 -0.49 0.28 0.01 0.45 -0.26 -0.01 15 1 -0.02 0.22 0.30 0.00 0.08 0.11 -0.01 -0.03 -0.04 16 1 0.14 0.11 0.00 -0.30 -0.26 -0.02 0.34 0.29 0.02 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 403.151751027.503101037.39335 X 1.00000 -0.00313 0.00000 Y 0.00313 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47658 1.75643 1.73969 Zero-point vibrational energy 426584.9 (Joules/Mol) 101.95623 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.03 221.61 303.48 408.60 410.47 (Kelvin) 471.56 506.63 544.18 599.56 626.54 637.32 821.15 1072.95 1288.24 1311.70 1385.82 1424.86 1450.61 1550.61 1639.65 1639.84 1758.11 1812.01 1864.26 1917.81 2007.07 2091.76 2092.97 2122.87 2135.98 2151.25 2152.26 2161.81 2185.50 2187.43 2204.97 3430.93 4441.40 4444.62 4445.40 4454.78 4524.03 4588.06 4592.30 4593.11 4598.44 4600.18 4605.86 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222110 Sum of electronic and thermal Free Energies= -306.263132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.278 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.316 19.094 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.036 Vibration 4 0.682 1.703 1.509 Vibration 5 0.683 1.701 1.502 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 0.819646D-60 -60.086374 -138.353989 Total V=0 0.444603D+15 14.647972 33.728203 Vib (Bot) 0.900881D-73 -73.045332 -168.193093 Vib (Bot) 1 0.223977D+01 0.350204 0.806374 Vib (Bot) 2 0.131489D+01 0.118890 0.273754 Vib (Bot) 3 0.941283D+00 -0.026280 -0.060512 Vib (Bot) 4 0.675556D+00 -0.170339 -0.392219 Vib (Bot) 5 0.672016D+00 -0.172621 -0.397474 Vib (Bot) 6 0.570870D+00 -0.243463 -0.560594 Vib (Bot) 7 0.523234D+00 -0.281304 -0.647727 Vib (Bot) 8 0.478634D+00 -0.319996 -0.736818 Vib (Bot) 9 0.422419D+00 -0.374257 -0.861759 Vib (Bot) 10 0.398403D+00 -0.399678 -0.920292 Vib (Bot) 11 0.389344D+00 -0.409666 -0.943291 Vib (Bot) 12 0.269473D+00 -0.569485 -1.311287 Vib (V=0) 0.488668D+02 1.689014 3.889098 Vib (V=0) 1 0.279490D+01 0.446367 1.027797 Vib (V=0) 2 0.190675D+01 0.280293 0.645399 Vib (V=0) 3 0.156584D+01 0.194747 0.448422 Vib (V=0) 4 0.134046D+01 0.127254 0.293014 Vib (V=0) 5 0.133762D+01 0.126332 0.290891 Vib (V=0) 6 0.125888D+01 0.099983 0.230219 Vib (V=0) 7 0.122372D+01 0.087683 0.201897 Vib (V=0) 8 0.119216D+01 0.076336 0.175770 Vib (V=0) 9 0.115455D+01 0.062413 0.143712 Vib (V=0) 10 0.113932D+01 0.056644 0.130428 Vib (V=0) 11 0.113371D+01 0.054502 0.125496 Vib (V=0) 12 0.106799D+01 0.028568 0.065781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370444 12.365904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000365 -0.000000185 0.000000078 2 6 -0.000000370 0.000000536 0.000000008 3 1 -0.000000536 0.000000163 0.000000129 4 1 -0.000000422 -0.000000386 0.000000098 5 1 -0.000000079 -0.000000399 -0.000000329 6 6 0.000000091 0.000000191 -0.000000004 7 1 0.000000644 0.000000386 -0.000000155 8 1 0.000000602 0.000000244 0.000000048 9 6 0.000000010 -0.000000031 0.000000289 10 1 0.000000186 -0.000000958 0.000000017 11 1 0.000000453 -0.000000500 -0.000000042 12 1 0.000000451 -0.000000698 -0.000000228 13 6 -0.000000525 0.000000370 0.000000191 14 1 -0.000000538 0.000000128 -0.000000113 15 1 -0.000000005 -0.000000244 0.000000075 16 1 -0.000000416 -0.000000383 -0.000000125 17 6 0.000000047 0.000000649 0.000000091 18 7 0.000000041 0.000001116 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001116 RMS 0.000000377 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 0.00236 0.00322 0.00331 0.00613 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02434 Eigenvalues --- 0.02927 0.05335 0.06356 0.06418 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08654 Eigenvalues --- 0.10275 0.10833 0.11018 0.11029 0.11911 Eigenvalues --- 0.12747 0.12767 0.15817 0.18586 0.19352 Eigenvalues --- 0.19883 0.22990 0.39729 0.42182 0.42482 Eigenvalues --- 0.55542 0.62376 0.65423 0.65718 0.76039 Eigenvalues --- 0.77869 0.83236 0.87284 0.90316 0.91541 Eigenvalues --- 0.93382 0.93990 2.74568 Angle between quadratic step and forces= 75.11 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000005 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.26026 0.00000 0.00000 0.00000 0.00000 1.26026 Y1 -0.03494 0.00000 0.00000 0.00001 0.00001 -0.03493 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.10737 0.00000 0.00000 -0.00001 -0.00001 1.10736 Y2 -1.67602 0.00000 0.00000 0.00001 0.00001 -1.67601 Z2 2.33839 0.00000 0.00000 0.00000 0.00000 2.33839 X3 -0.68474 0.00000 0.00000 -0.00003 -0.00002 -0.68476 Y3 -2.69016 0.00000 0.00000 0.00005 0.00004 -2.69012 Z3 2.33084 0.00000 0.00000 0.00002 0.00002 2.33086 X4 2.67899 0.00000 0.00000 -0.00004 -0.00003 2.67896 Y4 -3.00610 0.00000 0.00000 -0.00002 -0.00001 -3.00611 Z4 2.29819 0.00000 0.00000 -0.00001 -0.00001 2.29818 X5 1.24035 0.00000 0.00000 0.00002 0.00002 1.24038 Y5 -0.47294 0.00000 0.00000 0.00001 0.00001 -0.47293 Z5 4.00610 0.00000 0.00000 0.00000 0.00000 4.00610 X6 -0.88510 0.00000 0.00000 0.00000 0.00000 -0.88511 Y6 1.89314 0.00000 0.00000 0.00001 0.00001 1.89315 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -0.66881 0.00000 0.00000 0.00000 -0.00001 -0.66881 Y7 3.07749 0.00000 0.00000 0.00001 0.00001 3.07749 Z7 -1.67954 0.00000 0.00000 0.00000 0.00000 -1.67954 X8 -0.66881 0.00000 0.00000 0.00000 -0.00001 -0.66881 Y8 3.07748 0.00000 0.00000 0.00001 0.00001 3.07749 Z8 1.67954 0.00000 0.00000 0.00000 0.00000 1.67954 X9 3.73186 0.00000 0.00000 0.00001 0.00001 3.73187 Y9 1.39711 0.00000 0.00000 -0.00001 0.00000 1.39711 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 5.27528 0.00000 0.00000 0.00000 0.00000 5.27528 Y10 0.03390 0.00000 0.00000 -0.00002 -0.00001 0.03389 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 3.83021 0.00000 0.00000 0.00002 0.00002 3.83022 Y11 2.57011 0.00000 0.00000 -0.00001 0.00000 2.57010 Z11 -1.69120 0.00000 0.00000 0.00000 0.00000 -1.69120 X12 3.83021 0.00000 0.00000 0.00002 0.00002 3.83022 Y12 2.57010 0.00000 0.00000 -0.00001 0.00000 2.57010 Z12 1.69120 0.00000 0.00000 0.00000 0.00000 1.69121 X13 1.10737 0.00000 0.00000 -0.00001 -0.00001 1.10737 Y13 -1.67602 0.00000 0.00000 0.00001 0.00001 -1.67600 Z13 -2.33840 0.00000 0.00000 0.00000 0.00000 -2.33840 X14 -0.68474 0.00000 0.00000 -0.00003 -0.00002 -0.68476 Y14 -2.69015 0.00000 0.00000 0.00005 0.00004 -2.69011 Z14 -2.33085 0.00000 0.00000 -0.00002 -0.00002 -2.33087 X15 1.24035 0.00000 0.00000 0.00002 0.00002 1.24038 Y15 -0.47293 0.00000 0.00000 0.00001 0.00001 -0.47292 Z15 -4.00610 0.00000 0.00000 0.00000 0.00000 -4.00610 X16 2.67899 0.00000 0.00000 -0.00004 -0.00003 2.67896 Y16 -3.00609 0.00000 0.00000 -0.00002 -0.00001 -3.00611 Z16 -2.29820 0.00000 0.00000 0.00001 0.00001 -2.29819 X17 -3.35767 0.00000 0.00000 0.00001 0.00001 -3.35766 Y17 0.66949 0.00000 0.00000 -0.00001 -0.00002 0.66947 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X18 -5.30172 0.00000 0.00000 0.00003 0.00004 -5.30169 Y18 -0.34177 0.00000 0.00000 -0.00006 -0.00008 -0.34185 Z18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-4.514031D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\09 -Mar-2015\0\\# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9\\kyh12_N(CH3)3(CH2CN)_frequency\\1,1\N,0.6669,-0 .018491,0.\C,0.585995,-0.886912,1.237424\H,-0.362349,-1.42357,1.23343\ H,1.417659,-1.590759,1.216151\H,0.656366,-0.250269,2.119939\C,-0.46837 6,1.001808,0.000001\H,-0.353917,1.628535,-0.888772\H,-0.353917,1.62853 4,0.888775\C,1.974815,0.739319,0.000001\H,2.791557,0.017939,0.\H,2.026 859,1.360041,-0.894943\H,2.026859,1.360039,0.894947\C,0.585996,-0.8869 09,-1.237426\H,-0.362348,-1.423567,-1.233434\H,0.656367,-0.250264,-2.1 19939\H,1.41766,-1.590756,-1.216154\C,-1.776803,0.354281,0.\N,-2.80555 1,-0.180856,0.\\Version=ES64L-G09RevD.01\State=1-A\HF=-306.3937638\RMS D=5.325e-10\RMSF=3.771e-07\ZeroPoint=0.1624776\Thermal=0.1707101\Dipol e=2.2326736,0.3977029,0.0000003\DipoleDeriv=-0.3806132,-0.0884929,0.,- 0.0072229,-0.3519629,-0.0000001,0.,-0.0000001,-0.3537758,0.0242279,-0. 0006584,-0.009637,0.0089759,0.1564697,-0.1587972,0.0139,-0.1548592,0.3 09769,0.0457696,-0.0444955,-0.0073982,-0.0359193,0.1019399,0.0094296,- 0.0394084,-0.0055481,0.0694354,0.0283484,0.0578172,0.0167248,0.0296658 ,0.0817936,0.0119989,0.050883,-0.0139697,0.0677072,0.1120675,-0.004843 1,-0.0059266,-0.0118079,0.0041033,-0.0608077,0.0023819,-0.0052082,0.04 33657,0.6223501,-0.1144706,0.,-0.2356257,0.304502,0.0000002,-0.0000003 ,0.0000002,0.1670459,0.0056601,-0.0225647,0.0273558,0.0133993,0.107014 9,-0.001218,0.0240404,0.0326539,0.0590828,0.0056601,-0.0225646,-0.0273 559,0.0133993,0.1070151,0.001218,-0.0240404,-0.0326538,0.0590829,0.344 0109,0.159393,0.0000002,0.2113349,0.1704556,0.0000003,0.0000004,0.0000 004,0.0745974,0.0533215,-0.0052636,0.,0.0429788,0.0055586,-0.0000002,0 .,-0.0000002,0.1126478,0.0685574,0.0107947,-0.0541899,-0.0216016,0.075 492,0.0327315,-0.0166381,0.0537302,0.0182884,0.0685574,0.0107946,0.054 1899,-0.0216017,0.0754922,-0.0327314,0.016638,-0.0537302,0.0182881,0.0 242279,-0.0006585,0.0096367,0.0089759,0.1564688,0.158797,-0.0139002,0. 1548589,0.3097695,0.0457694,-0.0444956,0.0073981,-0.0359194,0.1019399, -0.0094295,0.0394083,0.0055482,0.0694355,0.1120675,-0.0048431,0.005926 6,-0.0118079,0.0041031,0.0608075,-0.0023819,0.005208,0.0433659,0.02834 85,0.0578172,-0.0167247,0.0296658,0.0817938,-0.0119989,-0.050883,0.013 9698,0.0677072,-0.2400198,-0.0537758,0.0000001,-0.113112,-0.0132206,0. ,0.0000003,0.,0.0785325,0.0316889,0.1105095,-0.0000002,0.1362227,-0.16 89589,0.,-0.0000001,0.,-0.2143454\Polar=70.4758328,4.1801847,54.501290 9,0.0000021,0.0000054,52.3354818\PG=C01 [X(C5H11N2)]\NImag=0\\0.496338 74,0.01266324,0.50425280,0.00000004,0.00000005,0.50519525,-0.09256672, -0.00155383,0.00264781,0.64245020,-0.00238054,-0.10719976,0.02267059,- 0.00647188,0.56444267,0.00382727,0.02351676,-0.12543793,0.00881492,0.1 0759410,0.48665409,0.00118649,0.00138135,0.00018898,-0.26858613,-0.122 81347,-0.00268142,0.28168637,-0.01665297,-0.01336281,0.00236298,-0.115 67882,-0.11572235,-0.00215770,0.12950392,0.12381807,0.02774366,0.01744 952,-0.00526118,-0.01246974,-0.00759829,-0.05116204,0.00516953,-0.0024 6647,0.05645855,0.00236418,-0.00425862,0.00051990,-0.21926189,0.141933 55,0.00603276,-0.01682922,0.01852598,0.00134065,0.22804677,0.01413794, -0.01622788,0.00238420,0.13550735,-0.16308868,-0.00562678,-0.01233474, 0.01335036,-0.00021928,-0.14954097,0.17532207,-0.02360905,0.02291417,- 0.00537546,0.01451819,-0.01294222,-0.05013662,-0.00107802,-0.00041785, 0.00025257,-0.00945115,0.00164538,0.05593655,-0.00224748,0.00130082,0. 00171133,-0.05218961,-0.01157817,-0.01571766,0.00126899,-0.01541353,-0 .02301411,0.00351577,0.01345629,0.02058553,0.04850766,0.00127596,0.010 57054,0.02322867,-0.01127679,-0.15529393,-0.14178957,0.00175496,-0.007 28853,-0.01132567,-0.00387023,-0.00963779,-0.01537384,0.01239334,0.161 15002,-0.00135336,-0.01336807,-0.02712837,-0.01438094,-0.12933312,-0.2 2477329,-0.00003598,0.00059060,0.00286760,0.00008492,0.00034163,0.0024 3635,0.01564331,0.13944563,0.24798977,-0.09479484,0.01202344,0.,0.0013 0634,0.00638380,-0.00870731,0.00080043,-0.00188415,0.00119042,0.000087 27,-0.00183953,0.00160187,0.00018229,-0.00047337,0.00070917,0.46017696 ,0.02282431,-0.10956480,-0.00000003,0.01765238,-0.01952162,0.00705656, 0.00048348,0.00010697,-0.00071493,-0.00122954,-0.00107043,0.00227216,- 0.00055889,0.00141028,-0.00178615,0.09415923,0.50680914,0.,-0.00000002 ,-0.08892951,-0.02289760,0.02061767,-0.00060135,-0.00028059,-0.0001607 4,0.00076829,0.00088632,0.00307976,-0.00490885,-0.00094628,0.00081565, 0.00038198,0.00000007,-0.00000027,0.62350578,-0.00202242,0.01819565,-0 .02207261,-0.00432319,0.00275263,0.00137353,-0.00006269,0.00007348,0.0 0003756,0.00048529,0.00094303,-0.00131166,-0.00003537,-0.00013194,0.00 015552,-0.05118487,-0.02147615,0.03107173,0.06285116,0.00266901,-0.017 89366,0.01911279,0.00336839,-0.00170280,-0.00186902,-0.00004918,0.0000 8048,-0.00011455,-0.00017722,-0.00035924,0.00119195,0.00008477,0.00011 014,0.00017100,-0.01508427,-0.13163525,0.12114474,0.01624315,0.1455702 8,-0.00021674,-0.00234043,0.00100749,0.00015438,-0.00058199,0.00046455 ,0.00005238,-0.00003996,-0.00005486,0.00005426,0.00005855,0.00047018,0 .00014519,-0.00003906,0.00028056,0.02236661,0.12754610,-0.23484757,-0. 02758744,-0.13567832,0.24524378,-0.00202242,0.01819559,0.02207263,0.00 043473,-0.00094925,0.00133489,-0.00007857,0.00002579,-0.00022571,-0.00 005746,-0.00009065,0.00005360,0.00020548,0.00011838,-0.00038446,-0.051 18491,-0.02147606,-0.03107170,0.00145592,0.00202129,0.00297501,0.06285 117,0.00266900,-0.01789360,-0.01911280,-0.00077988,0.00050295,-0.00195 084,-0.00001743,-0.00022633,0.00007224,-0.00001828,0.00025176,0.000302 80,0.00045784,-0.00015940,0.00084368,-0.01508419,-0.13163482,-0.121144 39,0.00202130,0.01285586,0.01456322,0.01624307,0.14556977,0.00021674,0 .00234040,0.00100746,-0.00033872,0.00081477,0.00118169,0.00004322,0.00 001064,-0.00005432,0.00007081,0.00002339,0.00002027,-0.00025506,0.0001 3070,0.00021703,-0.02236658,-0.12754572,-0.23484762,-0.00297501,-0.014 56319,-0.01819066,0.02758740,0.13567796,0.24524386,-0.13105685,-0.0236 7671,-0.00000006,-0.00389888,-0.00879691,0.00849537,0.00038557,0.00139 044,-0.00138519,0.00092648,0.00173385,-0.00153951,0.00032228,0.0009023 2,-0.00129350,-0.03654010,-0.00573678,-0.00000001,0.00140477,-0.001616 01,0.00031817,0.00140477,-0.00161601,-0.00031817,0.47217739,-0.0239394 2,-0.10506173,-0.00000001,-0.02078958,-0.01531252,0.00666323,0.0005379 8,-0.00148874,0.00234728,-0.00094821,0.00022759,-0.00057349,0.00065509 ,0.00110750,-0.00173870,0.01588060,0.01297105,0.00000002,0.00173884,0. 00043921,-0.00035338,0.00173884,0.00043921,0.00035338,-0.09687269,0.58 390267,-0.00000002,0.,-0.09079749,0.02684257,0.01728338,-0.00165630,0. 00001668,0.00306565,-0.00480409,0.00050630,-0.00061972,0.00060481,0.00 108246,0.00078676,0.00041782,0.00000001,0.00000001,0.00088365,-0.00147 245,0.00003865,0.00004603,0.00147246,-0.00003865,0.00004604,-0.0000001 6,-0.00000061,0.63901146,-0.02829665,0.01695787,0.00000002,0.00056027, 0.00187389,-0.00108191,0.00024436,-0.00021203,-0.00010322,0.00021691,- 0.00081615,0.00045658,-0.00007369,-0.00013077,0.00015942,-0.00245693,- 0.00433077,0.,0.00005732,-0.00008707,-0.00010370,0.00005732,-0.0000870 7,0.00010370,-0.19936520,0.13570216,0.00000018,0.22157308,-0.01953159, 0.01118166,0.00000001,-0.00087846,0.00112412,-0.00064255,-0.00001231,0 .00013041,-0.00012590,-0.00027688,-0.00006688,0.00018298,0.00013672,-0 .00017303,0.00009635,-0.00263751,-0.00223466,0.,-0.00019444,-0.0000506 1,-0.00025446,-0.00019444,-0.00005061,0.00025446,0.14848412,-0.1832206 9,-0.00000017,-0.14693721,0.19070651,-0.00000002,0.00000002,-0.0020930 3,0.00090438,-0.00065708,0.00016247,-0.00017373,0.00006159,-0.00014679 ,0.00037371,0.00056013,0.00018124,0.00017116,-0.00015641,-0.00008635,0 .,0.,-0.00044038,0.00015080,-0.00024815,0.00017245,-0.00015080,0.00024 815,0.00017245,0.00000021,-0.00000018,-0.05005026,-0.00000019,0.000000 19,0.04725832,-0.00749906,-0.02087976,0.02677092,-0.00515707,-0.001717 90,-0.00162815,0.00041012,-0.00114483,0.00152614,0.00009344,-0.0003295 0,-0.00008740,-0.00014333,0.00016271,-0.00003823,0.00109166,-0.0018288 5,0.00130130,-0.00086989,0.00025963,-0.00028175,-0.00013574,0.00016045 ,0.00002143,-0.05019264,0.00059440,-0.00048409,0.00385876,0.01211619,- 0.02051959,0.05701906,-0.00254995,-0.01240398,0.01294842,-0.00291032,- 0.00094230,-0.00141171,0.00000502,-0.00005528,0.00101900,-0.00003022,0 .00027440,-0.00018527,-0.00001471,0.00010294,0.00019540,0.00128859,0.0 0024411,-0.00022639,0.00003517,0.00064657,-0.00006200,-0.00010702,0.00 008518,-0.00014585,-0.00556729,-0.13795938,0.12702991,-0.00177995,-0.0 0967917,0.01683060,0.00996563,0.14628902,-0.00041170,-0.00275794,0.001 42427,-0.00005997,-0.00052387,0.00048321,-0.00014477,0.00006184,0.0004 9451,-0.00009577,-0.00009463,-0.00006150,-0.00020576,0.00000816,0.0003 2817,-0.00038229,-0.00004505,-0.00000051,0.00037726,-0.00014753,0.0004 9814,0.00002413,0.00014898,-0.00025467,0.00860022,0.13252536,-0.244063 93,-0.00029118,-0.00232398,0.00206828,-0.00697707,-0.14099455,0.254775 61,-0.00749904,-0.02087967,-0.02677095,0.00070058,0.00081349,-0.001738 23,-0.00004011,0.00020637,-0.00002755,-0.00003619,0.00000187,0.0003036 5,0.00008643,-0.00022118,0.00053258,0.00109166,-0.00182885,-0.00130130 ,-0.00013574,0.00016045,-0.00002143,-0.00086989,0.00025963,0.00028175, -0.05019276,0.00059442,0.00048413,0.00385876,0.01211612,0.02051961,0.0 0045238,0.00163032,0.00037762,0.05701916,-0.00254995,-0.01240395,-0.01 294846,0.00054686,0.00029160,-0.00175220,0.00007127,0.00018108,0.00033 670,-0.00002196,-0.00023330,-0.00004348,-0.00058990,-0.00006946,0.0007 5497,0.00128859,0.00024411,0.00022639,-0.00010702,0.00008518,0.0001458 5,0.00003517,0.00064657,0.00006200,-0.00556723,-0.13795846,-0.12702910 ,-0.00177996,-0.00967913,-0.01683062,0.00163033,0.01328521,0.01549200, 0.00996558,0.14628804,0.00041169,0.00275790,0.00142423,0.00061047,0.00 081645,0.00093005,-0.00007259,0.00004725,0.00011913,-0.00005704,0.0000 0569,-0.00004997,0.00032705,0.00016628,0.00030962,0.00038229,0.0000450 5,-0.00000052,-0.00002413,-0.00014898,-0.00025467,-0.00037726,0.000147 53,0.00049814,-0.00860019,-0.13252452,-0.24406393,0.00029118,0.0023239 5,0.00206824,-0.00037761,-0.01549193,-0.01719652,0.00697706,0.14099374 ,0.25477569,-0.09256671,-0.00155380,-0.00264781,0.00132819,0.00118344, 0.00161580,0.00003604,0.00029613,0.00132802,-0.00006190,-0.00012573,-0 .00115637,-0.00017227,-0.00025193,0.00043303,0.00130633,0.01765234,0.0 2289764,0.00043473,-0.00077989,0.00033872,-0.00432319,0.00336839,-0.00 015438,-0.00389889,-0.02078953,-0.02684262,0.00056027,-0.00087847,-0.0 0090438,0.00070058,0.00054686,-0.00061047,-0.00515707,-0.00291032,0.00 005996,0.64245012,-0.00238052,-0.10719970,-0.02267060,0.00118345,0.015 11330,0.01181888,0.00023688,0.00020954,0.00123633,-0.00013006,0.000299 89,0.00152554,-0.00021359,-0.00292471,0.00470067,0.00638378,-0.0195215 5,-0.02061770,-0.00094925,0.00050295,-0.00081477,0.00275264,-0.0017028 0,0.00058198,-0.00879690,-0.01531248,-0.01728344,0.00187389,0.00112412 ,0.00065708,0.00081349,0.00029160,-0.00081645,-0.00171790,-0.00094231, 0.00052387,-0.00647184,0.56444356,-0.00382729,-0.02351680,-0.12543816, -0.00161578,-0.01181875,-0.03669155,-0.00035395,-0.00133882,0.00173704 ,0.00033184,-0.00148206,0.00149124,0.00035234,0.00283463,-0.00242562,0 .00870732,-0.00705659,-0.00060140,-0.00133490,0.00195083,0.00118169,-0 .00137353,0.00186902,0.00046456,-0.00849540,-0.00666329,-0.00165639,0. 00108191,0.00064255,0.00016247,0.00173823,0.00175220,0.00093006,0.0016 2814,0.00141171,0.00048322,-0.00881471,-0.10759437,0.48665424,0.001186 51,0.00138136,-0.00018897,0.00003604,0.00023688,0.00035395,0.00051247, 0.00004901,-0.00024072,-0.00022810,-0.00010058,-0.00006144,0.00019274, 0.00019130,-0.00003576,0.00080043,0.00048348,0.00028059,-0.00007857,-0 .00001743,-0.00004322,-0.00006269,-0.00004918,-0.00005238,0.00038557,0 .00053798,-0.00001668,0.00024436,-0.00001231,0.00017373,-0.00004011,0. 00007127,0.00007259,0.00041013,0.00000502,0.00014477,-0.26858613,-0.12 281348,0.00268098,0.28168636,-0.01665290,-0.01336277,-0.00236301,0.000 29613,0.00020954,0.00133882,0.00004901,0.00060662,-0.00004994,0.000172 51,0.00008801,-0.00012187,0.00013299,-0.00011669,0.00005015,-0.0018841 4,0.00010697,0.00016074,0.00002579,-0.00022633,-0.00001064,0.00007348, 0.00008047,0.00003996,0.00139044,-0.00148873,-0.00306564,-0.00021203,0 .00013041,-0.00006159,0.00020637,0.00018108,-0.00004725,-0.00114482,-0 .00005528,-0.00006184,-0.11567883,-0.11572239,0.00215747,0.12950395,0. 12381808,-0.02774370,-0.01744955,-0.00526124,-0.00132802,-0.00123634,0 .00173704,0.00024072,0.00004995,-0.00085881,-0.00004121,0.00009504,-0. 00017974,0.00021196,0.00014008,0.00011155,-0.00119042,0.00071493,0.000 76830,0.00022571,-0.00007224,-0.00005432,-0.00003756,0.00011455,-0.000 05486,0.00138519,-0.00234728,-0.00480410,0.00010322,0.00012590,-0.0001 4679,0.00002755,-0.00033670,0.00011913,-0.00152614,-0.00101901,0.00049 450,0.01246930,0.00759805,-0.05116201,-0.00516906,0.00246671,0.0564585 6,-0.00224748,0.00130081,-0.00171131,-0.00017227,-0.00021359,-0.000352 33,0.00019274,0.00013299,-0.00021196,0.00015741,-0.00022375,0.00018065 ,0.00063436,0.00002333,-0.00011135,0.00018229,-0.00055890,0.00094628,0 .00020548,0.00045784,0.00025506,-0.00003537,0.00008477,-0.00014519,0.0 0032228,0.00065509,-0.00108246,-0.00007369,0.00013672,-0.00017116,0.00 008643,-0.00058990,-0.00032705,-0.00014333,-0.00001471,0.00020576,-0.0 5218952,-0.01157824,0.01571769,0.00126897,-0.01541361,0.02301409,0.048 50757,0.00127597,0.01057056,-0.02322860,-0.00025193,-0.00292470,-0.002 83463,0.00019130,-0.00011669,-0.00014008,-0.00031255,0.00001248,-0.000 16970,0.00002333,0.00123863,-0.00107352,-0.00047336,0.00141028,-0.0008 1565,0.00011838,-0.00015940,-0.00013070,-0.00013194,0.00011014,0.00003 906,0.00090232,0.00110750,-0.00078676,-0.00013077,-0.00017303,0.000156 41,-0.00022118,-0.00006946,-0.00016629,0.00016271,0.00010294,-0.000008 16,-0.01127687,-0.15529488,0.14179025,0.00175495,-0.00728856,0.0113256 6,0.01239344,0.16115098,0.00135338,0.01336817,-0.02712843,-0.00043303, -0.00470067,-0.00242564,0.00003576,-0.00005015,0.00011155,-0.00007945, -0.00004115,0.00014237,0.00011135,0.00107353,-0.00099350,-0.00070918,0 .00178615,0.00038198,0.00038446,-0.00084369,0.00021703,-0.00015552,-0. 00017100,0.00028056,0.00129351,0.00173870,0.00041782,-0.00015942,-0.00 009635,-0.00008635,-0.00053258,-0.00075498,0.00030962,0.00003823,-0.00 019540,0.00032817,0.01438098,0.12933377,-0.22477316,0.00003598,-0.0005 9063,0.00286764,-0.01564337,-0.13944632,0.24798963,0.00236416,-0.00425 859,-0.00051990,-0.00006190,-0.00013006,-0.00033184,-0.00022810,0.0001 7251,0.00004121,0.00049141,-0.00010362,0.00029395,0.00015741,-0.000312 55,0.00007944,0.00008728,-0.00122954,-0.00088632,-0.00005746,-0.000018 28,-0.00007081,0.00048529,-0.00017721,-0.00005426,0.00092648,-0.000948 21,-0.00050631,0.00021692,-0.00027688,-0.00037372,-0.00003619,-0.00002 196,0.00005704,0.00009344,-0.00003022,0.00009577,-0.21926191,0.1419335 8,-0.00603255,-0.01682922,0.01852598,-0.00134061,0.00351578,-0.0038702 5,-0.00008492,0.22804680,0.01413789,-0.01622782,-0.00238422,-0.0001257 3,0.00029989,0.00148206,-0.00010059,0.00008801,-0.00009504,-0.00010362 ,0.00065719,-0.00010135,-0.00022374,0.00001248,0.00004115,-0.00183953, -0.00107042,-0.00307975,-0.00009065,0.00025176,-0.00002339,0.00094303, -0.00035924,-0.00005855,0.00173385,0.00022759,0.00061972,-0.00081615,- 0.00006688,-0.00056013,0.00000187,-0.00023330,-0.00000570,-0.00032950, 0.00027440,0.00009463,0.13550739,-0.16308873,0.00562663,-0.01233475,0. 01335036,0.00021930,0.01345634,-0.00963781,-0.00034167,-0.14954101,0.1 7532207,0.02360909,-0.02291421,-0.00537551,0.00115637,-0.00152554,0.00 149124,0.00006144,0.00012187,-0.00017974,-0.00029395,0.00010136,-0.000 84037,-0.00018065,0.00016970,0.00014237,-0.00160187,-0.00227216,-0.004 90887,-0.00005360,-0.00030280,0.00002027,0.00131166,-0.00119195,0.0004 7018,0.00153952,0.00057349,0.00060481,-0.00045658,-0.00018298,0.000181 24,-0.00030365,0.00004348,-0.00004997,0.00008740,0.00018527,-0.0000615 0,-0.01451800,0.01294207,-0.05013660,0.00107798,0.00041789,0.00025257, -0.02058551,0.01537380,0.00243639,0.00945093,-0.00164520,0.05593656,-0 .04636999,-0.00445994,0.,-0.00101836,-0.00007958,0.00016190,-0.0002496 7,0.00014870,-0.00043101,-0.00004982,-0.00039858,0.00041019,-0.0001205 6,-0.00013040,-0.00020085,-0.22874111,-0.08254526,-0.00000015,-0.00714 219,-0.00838185,0.00384724,-0.00714218,-0.00838183,-0.00384725,-0.0033 7559,0.00575004,0.,-0.00127622,-0.00124026,0.,0.00031101,0.00001518,0. 00006316,0.00031101,0.00001518,-0.00006316,-0.00101836,-0.00007958,-0. 00016190,-0.00024967,0.00014870,0.00043101,-0.00012057,-0.00013040,0.0 0020085,-0.00004982,-0.00039858,-0.00041019,1.30504441,0.01500969,0.01 622906,0.00000002,0.00219827,0.00086653,-0.00020213,0.00090577,-0.0008 1382,0.00063822,0.00009951,-0.00006699,0.00007915,-0.00020601,-0.00016 889,0.00010069,-0.08792059,-0.11718759,-0.00000007,-0.02020683,-0.0098 8146,-0.00158841,-0.02020676,-0.00988144,0.00158840,0.00213197,-0.0038 2415,0.,0.00118620,0.00121920,0.,0.00017359,-0.00007737,-0.00027370,0. 00017359,-0.00007737,0.00027370,0.00219827,0.00086654,0.00020214,0.000 90577,-0.00081382,-0.00063822,-0.00020601,-0.00016889,-0.00010069,0.00 009951,-0.00006699,-0.00007915,0.60971795,0.41475024,0.,0.00000002,-0. 00236173,-0.00229524,0.00049121,-0.00005214,-0.00080466,0.00058451,-0. 00006441,-0.00003619,-0.00006871,-0.00009294,-0.00009491,-0.00011756,- 0.00011977,-0.00000011,-0.00000006,-0.07426635,0.02616243,0.01126599,0 .00433827,-0.02616244,-0.01126600,0.00433825,0.,0.,-0.00021820,0.,0.,0 .00075162,-0.00019580,-0.00019991,0.00021607,0.00019580,0.00019991,0.0 0021607,0.00229524,-0.00049120,-0.00005213,0.00080465,-0.00058451,-0.0 0006441,0.00009491,0.00011756,-0.00011977,0.00003619,0.00006871,-0.000 09294,0.00000017,0.00000007,0.10029556,0.00574958,-0.00187923,0.,0.000 41968,-0.00004633,0.00022845,-0.00064909,0.00046100,-0.00026798,0.0001 3963,0.00012347,-0.00010960,-0.00009108,-0.00002314,0.00003704,-0.0022 1017,-0.01045562,0.00000003,-0.00098227,0.00094665,-0.00218196,-0.0009 8226,0.00094666,0.00218196,0.00026532,-0.00009781,0.,0.00009406,0.0000 8088,0.,0.00005060,0.00001328,-0.00006599,0.00005060,0.00001328,0.0000 6599,0.00041968,-0.00004633,-0.00022845,-0.00064909,0.00046100,0.00026 798,-0.00009108,-0.00002314,-0.00003704,0.00013963,0.00012347,0.000109 60,-1.00874234,-0.50605391,-0.00000007,1.00706859,-0.00002519,-0.00400 218,0.,-0.00003560,-0.00114195,0.00076674,0.00020677,0.00050303,-0.000 24915,0.00018681,0.00026744,-0.00018506,0.00015736,0.00012991,-0.00003 237,-0.00828738,0.01013822,0.,0.00100885,0.00136631,-0.00039620,0.0010 0885,0.00136631,0.00039620,-0.00042278,0.00120454,0.,-0.00027407,-0.00 022173,0.,0.00003736,0.00002015,-0.00003940,0.00003736,0.00002015,0.00 003940,-0.00003560,-0.00114195,-0.00076674,0.00020677,0.00050302,0.000 24915,0.00015736,0.00012991,0.00003237,0.00018681,0.00026744,0.0001850 6,-0.50956949,-0.29090281,-0.00000003,0.51545582,0.28149420,0.,0.,0.00 052934,0.00016994,0.00062970,-0.00016748,-0.00018301,-0.00032519,-0.00 022300,-0.00014672,-0.00014279,0.00010989,0.00007276,0.00000233,0.0000 4410,-0.00000002,-0.00000002,0.01766295,-0.00310722,-0.00088750,-0.000 53834,0.00310721,0.00088750,-0.00053834,0.,0.,0.00008226,0.,0.,-0.0001 2883,0.00004036,-0.00000973,-0.00001995,-0.00004036,0.00000973,-0.0000 1995,-0.00016994,-0.00062970,-0.00016749,0.00018301,0.00032519,-0.0002 2300,-0.00007276,-0.00000233,0.00004410,0.00014672,0.00014279,0.000109 89,-0.00000001,0.,-0.03265106,0.00000004,0.00000002,0.01609490\\-0.000 00037,0.00000019,-0.00000008,0.00000037,-0.00000054,0.,0.00000054,-0.0 0000016,-0.00000013,0.00000042,0.00000039,-0.00000010,0.00000008,0.000 00040,0.00000033,-0.00000009,-0.00000019,0.,-0.00000064,-0.00000039,0. 00000015,-0.00000060,-0.00000024,-0.00000005,0.,0.00000003,-0.00000029 ,-0.00000019,0.00000096,-0.00000002,-0.00000045,0.00000050,0.00000004, -0.00000045,0.00000070,0.00000023,0.00000052,-0.00000037,-0.00000019,0 .00000054,-0.00000013,0.00000011,0.,0.00000024,-0.00000007,0.00000042, 0.00000038,0.00000013,-0.00000005,-0.00000065,-0.00000009,-0.00000004, -0.00000112,0.00000003\\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 26 minutes 25.9 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Mar 9 15:15:43 2015.