Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89447/Gau-7444.inp" -scrdir="/home/scan-user-1/run/89447/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7445. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647449.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=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; ---------------------------------- [n(ch3)3ch2cn]+ frequency analysis ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.6669 -0.01849 0. C -0.46837 1.00182 0. H -0.35391 1.62854 -0.88877 H -0.35392 1.62853 0.88879 C 0.58603 -0.88687 1.23746 H -0.36236 -1.42345 1.23355 H 1.41763 -1.59078 1.21614 H 0.65652 -0.2502 2.11995 C 0.58595 -0.88695 -1.23739 H 0.6562 -0.25033 -2.11993 H 1.41767 -1.59074 -1.21617 H -0.36236 -1.42368 -1.2333 C 1.97482 0.73931 -0.00007 H 2.02685 1.36014 0.8948 H 2.79156 0.01793 0.00004 H 2.02689 1.35992 -0.89509 C -1.7768 0.35429 -0.00001 N -2.80554 -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 0.666901 -0.018489 0.000001 2 6 0 -0.468374 1.001816 0.000002 3 1 0 -0.353914 1.628542 -0.888769 4 1 0 -0.353921 1.628529 0.888785 5 6 0 0.586025 -0.886866 1.237460 6 1 0 -0.362361 -1.423449 1.233553 7 1 0 1.417632 -1.590780 1.216141 8 1 0 0.656517 -0.250201 2.119949 9 6 0 0.585951 -0.886953 -1.237393 10 1 0 0.656204 -0.250333 -2.119932 11 1 0 1.417667 -1.590741 -1.216165 12 1 0 -0.362356 -1.423675 -1.233300 13 6 0 1.974820 0.739309 -0.000067 14 1 0 2.026854 1.360139 0.894802 15 1 0 2.791562 0.017928 0.000035 16 1 0 2.026885 1.359922 -0.895086 17 6 0 -1.776802 0.354291 -0.000007 18 7 0 -2.805542 -0.180862 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526392 0.000000 3 H 2.131827 1.093527 0.000000 4 H 2.131826 1.093528 1.777554 0.000000 5 C 1.513910 2.492023 3.425144 2.707819 0.000000 6 H 2.134231 2.723013 3.717388 3.071401 1.089666 7 H 2.124781 3.428931 4.234744 3.689107 1.089734 8 H 2.132599 2.706862 3.688229 2.463001 1.090458 9 C 1.513911 2.492026 2.707877 3.425148 2.474853 10 H 2.132600 2.706783 2.462980 3.688205 3.417920 11 H 2.124779 3.428931 3.689102 4.234742 2.684650 12 H 2.134233 2.723101 3.071612 3.717427 2.700416 13 C 1.511592 2.457256 2.646418 2.646470 2.470763 14 H 2.133250 2.674925 2.986841 2.395863 2.691177 15 H 2.124973 3.405175 3.643909 3.643896 2.685939 16 H 2.133250 2.675021 2.395913 2.987069 3.416414 17 C 2.471973 1.459888 2.106709 2.106709 2.941895 18 N 3.476237 2.619367 3.174010 3.174000 3.678651 6 7 8 9 10 6 H 0.000000 7 H 1.787926 0.000000 8 H 1.788944 1.786985 0.000000 9 C 2.700500 2.684566 3.417920 0.000000 10 H 3.695881 3.675045 4.239881 1.090457 0.000000 11 H 3.032755 2.432306 3.675058 1.089734 1.786985 12 H 2.466853 3.032498 3.695866 1.089667 1.788942 13 C 3.414931 2.686808 2.685427 2.470761 2.685511 14 H 3.683947 3.030236 2.443768 3.416413 3.682516 15 H 3.680539 2.440192 3.020653 2.686030 3.020923 16 H 4.241079 3.679010 3.682505 2.691080 2.443754 17 C 2.585087 3.932776 3.283392 2.941838 3.283165 18 N 3.005795 4.615416 4.060152 3.678578 4.059881 11 12 13 14 15 11 H 0.000000 12 H 1.787928 0.000000 13 C 2.686717 3.414931 0.000000 14 H 3.678992 4.241080 1.090380 0.000000 15 H 2.440194 3.680562 1.089705 1.785194 0.000000 16 H 3.029959 3.683921 1.090381 1.789888 1.785195 17 C 3.932788 2.585117 3.771327 4.034875 4.580730 18 N 4.615443 3.005790 4.868118 5.150476 5.600633 16 17 18 16 H 0.000000 17 C 4.034910 0.000000 18 N 5.150490 1.159610 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 0.666901 -0.018489 0.000001 2 6 0 -0.468374 1.001816 0.000002 3 1 0 -0.353914 1.628542 -0.888769 4 1 0 -0.353921 1.628529 0.888785 5 6 0 0.586025 -0.886866 1.237460 6 1 0 -0.362361 -1.423449 1.233553 7 1 0 1.417632 -1.590780 1.216141 8 1 0 0.656517 -0.250201 2.119949 9 6 0 0.585951 -0.886953 -1.237393 10 1 0 0.656204 -0.250333 -2.119932 11 1 0 1.417667 -1.590741 -1.216165 12 1 0 -0.362356 -1.423675 -1.233300 13 6 0 1.974820 0.739309 -0.000067 14 1 0 2.026854 1.360139 0.894802 15 1 0 2.791562 0.017928 0.000035 16 1 0 2.026885 1.359922 -0.895086 17 6 0 -1.776802 0.354291 -0.000007 18 7 0 -2.805542 -0.180862 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765760 1.7564374 1.7396923 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 315.9058655936 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=85138047. 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. 23 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= 3.03D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 297 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 -0.03692 -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 0.64204 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 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30688 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 2.20414 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 2.67044 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 0.221244 -0.031022 -0.031022 0.229814 -0.027985 2 C 0.221244 5.056408 0.386243 0.386243 -0.042349 -0.006126 3 H -0.031022 0.386243 0.471655 -0.020930 0.003578 0.000103 4 H -0.031022 0.386243 -0.020930 0.471654 -0.002917 -0.000257 5 C 0.229814 -0.042349 0.003578 -0.002917 4.953241 0.387882 6 H -0.027985 -0.006126 0.000103 -0.000257 0.387882 0.469173 7 H -0.028147 0.003877 -0.000144 -0.000047 0.389953 -0.020524 8 H -0.029743 -0.001305 0.000016 0.003120 0.388589 -0.021642 9 C 0.229812 -0.042347 -0.002918 0.003578 -0.044243 -0.002684 10 H -0.029743 -0.001304 0.003119 0.000016 0.003663 0.000029 11 H -0.028148 0.003877 -0.000047 -0.000144 -0.003286 -0.000363 12 H -0.027984 -0.006126 -0.000257 0.000103 -0.002683 0.002661 13 C 0.234965 -0.045879 -0.002246 -0.002247 -0.043509 0.003515 14 H -0.028731 -0.003098 -0.000471 0.003455 -0.002932 0.000025 15 H -0.028042 0.003615 -0.000018 -0.000018 -0.003010 -0.000007 16 H -0.028731 -0.003099 0.003455 -0.000470 0.003738 -0.000174 17 C -0.037547 0.258836 -0.029258 -0.029257 -0.005726 0.009685 18 N -0.001096 -0.080164 -0.000374 -0.000374 -0.001584 0.002227 7 8 9 10 11 12 1 N -0.028147 -0.029743 0.229812 -0.029743 -0.028148 -0.027984 2 C 0.003877 -0.001305 -0.042347 -0.001304 0.003877 -0.006126 3 H -0.000144 0.000016 -0.002918 0.003119 -0.000047 -0.000257 4 H -0.000047 0.003120 0.003578 0.000016 -0.000144 0.000103 5 C 0.389953 0.388589 -0.044243 0.003663 -0.003286 -0.002683 6 H -0.020524 -0.021642 -0.002684 0.000029 -0.000363 0.002661 7 H 0.490776 -0.022774 -0.003285 0.000030 0.003275 -0.000364 8 H -0.022774 0.497750 0.003663 -0.000188 0.000030 0.000029 9 C -0.003285 0.003663 4.953240 0.388590 0.389952 0.387882 10 H 0.000030 -0.000188 0.388590 0.497748 -0.022774 -0.021642 11 H 0.003275 0.000030 0.389952 -0.022774 0.490778 -0.020525 12 H -0.000364 0.000029 0.387882 -0.021642 -0.020525 0.469173 13 C -0.002942 -0.002727 -0.043510 -0.002728 -0.002941 0.003515 14 H -0.000404 0.003106 0.003738 0.000011 0.000032 -0.000174 15 H 0.002966 -0.000379 -0.003011 -0.000379 0.002966 -0.000007 16 H 0.000032 0.000011 -0.002931 0.003107 -0.000405 0.000025 17 C 0.000176 -0.001203 -0.005725 -0.001204 0.000176 0.009684 18 N 0.000025 -0.000019 -0.001584 -0.000019 0.000025 0.002227 13 14 15 16 17 18 1 N 0.234965 -0.028731 -0.028042 -0.028731 -0.037547 -0.001096 2 C -0.045879 -0.003098 0.003615 -0.003099 0.258836 -0.080164 3 H -0.002246 -0.000471 -0.000018 0.003455 -0.029258 -0.000374 4 H -0.002247 0.003455 -0.000018 -0.000470 -0.029257 -0.000374 5 C -0.043509 -0.002932 -0.003010 0.003738 -0.005726 -0.001584 6 H 0.003515 0.000025 -0.000007 -0.000174 0.009685 0.002227 7 H -0.002942 -0.000404 0.002966 0.000032 0.000176 0.000025 8 H -0.002727 0.003106 -0.000379 0.000011 -0.001203 -0.000019 9 C -0.043510 0.003738 -0.003011 -0.002931 -0.005725 -0.001584 10 H -0.002728 0.000011 -0.000379 0.003107 -0.001204 -0.000019 11 H -0.002941 0.000032 0.002966 -0.000405 0.000176 0.000025 12 H 0.003515 -0.000174 -0.000007 0.000025 0.009684 0.002227 13 C 4.926305 0.389359 0.391931 0.389360 0.004182 -0.000043 14 H 0.389359 0.495962 -0.022245 -0.023096 0.000126 0.000001 15 H 0.391931 -0.022245 0.488265 -0.022245 -0.000216 0.000000 16 H 0.389360 -0.023096 -0.022245 0.495960 0.000126 0.000001 17 C 0.004182 0.000126 -0.000216 0.000126 4.680692 0.792321 18 N -0.000043 0.000001 0.000000 0.000001 0.792321 6.682904 Mulliken charges: 1 1 N -0.411145 2 C -0.088545 3 H 0.219514 4 H 0.219515 5 C -0.208219 6 H 0.204460 7 H 0.187521 8 H 0.183667 9 C -0.208217 10 H 0.183668 11 H 0.187520 12 H 0.204460 13 C -0.194361 14 H 0.185334 15 H 0.189833 16 H 0.185336 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 -0.411145 2 C 0.350484 5 C 0.367430 9 C 0.367431 13 C 0.366142 17 C 0.354131 18 N -0.394474 APT charges: 1 1 N -0.362116 2 C 0.364632 3 H 0.057253 4 H 0.057253 5 C 0.163489 6 H 0.072382 7 H 0.059283 8 H 0.053179 9 C 0.163489 10 H 0.053179 11 H 0.059283 12 H 0.072381 13 C 0.196353 14 H 0.054112 15 H 0.057176 16 H 0.054113 17 C -0.058234 18 N -0.117207 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362116 2 C 0.479138 5 C 0.348333 9 C 0.348333 13 C 0.361754 17 C -0.058234 18 N -0.117207 Electronic spatial extent (au): = 802.2008 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= -40.9023 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5058 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0477 YYY= 1.2373 ZZZ= 0.0000 XYY= 5.5352 XXY= 5.1575 XXZ= -0.0001 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2120 YYYY= -189.5972 ZZZZ= -178.0659 XXXY= -9.8146 XXXZ= -0.0007 YYYX= -3.1015 YYYZ= 0.0010 ZZZX= 0.0005 ZZZY= -0.0006 XXYY= -126.8887 XXZZ= -134.7300 YYZZ= -55.9447 XXYZ= -0.0004 YYXZ= 0.0002 ZZXY= -0.0608 N-N= 3.159058655936D+02 E-N=-1.330070708025D+03 KE= 3.033943357382D+02 Exact polarizability: 70.476 4.180 54.501 0.000 0.000 52.336 Approx polarizability: 102.546 12.616 79.841 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 --- -2.6500 -0.0008 -0.0004 0.0001 7.1487 9.6770 Low frequencies --- 91.7740 154.0302 210.9264 Diagonal vibrational polarizability: 6.5997963 7.1875490 21.2238456 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 154.0301 210.9260 Red. masses -- 3.0513 5.3775 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1555 8.5327 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 0.00 0.00 0.19 -0.04 -0.17 0.00 0.00 0.00 0.02 3 1 0.04 0.16 0.31 -0.07 -0.16 0.00 -0.02 -0.01 0.00 4 1 -0.04 -0.16 0.31 -0.07 -0.16 0.00 0.02 0.01 0.00 5 6 0.15 0.01 0.07 0.19 -0.08 -0.01 0.02 0.01 0.01 6 1 0.10 0.10 0.24 0.26 -0.21 -0.01 0.16 -0.23 -0.12 7 1 0.08 -0.07 -0.08 0.29 0.04 -0.01 0.21 0.22 0.17 8 1 0.37 0.01 0.05 0.10 -0.08 0.00 -0.28 0.05 0.01 9 6 -0.15 -0.01 0.07 0.19 -0.08 0.01 -0.02 -0.01 0.01 10 1 -0.37 -0.01 0.05 0.10 -0.08 0.00 0.28 -0.05 0.01 11 1 -0.08 0.07 -0.08 0.29 0.04 0.01 -0.21 -0.22 0.17 12 1 -0.10 -0.10 0.24 0.26 -0.21 0.01 -0.16 0.23 -0.12 13 6 0.00 0.00 -0.12 -0.05 0.13 0.00 0.00 0.00 -0.03 14 1 0.06 0.09 -0.19 -0.15 0.14 0.00 0.17 -0.26 0.15 15 1 0.00 0.00 -0.10 0.06 0.26 0.00 0.00 0.00 -0.40 16 1 -0.06 -0.09 -0.19 -0.15 0.14 0.00 -0.17 0.26 0.15 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 -- 283.9910 285.2924 327.7504 Red. masses -- 1.0428 1.0464 2.9798 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0880 0.0614 0.7253 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 0.00 0.00 -0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 3 1 0.01 -0.04 -0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 4 1 -0.01 0.04 -0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 5 6 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.16 0.08 6 1 -0.11 0.20 0.14 -0.15 0.31 0.22 0.02 0.12 0.10 7 1 -0.15 -0.16 -0.11 -0.21 -0.25 -0.20 0.03 0.19 0.24 8 1 0.24 -0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 -0.01 9 6 0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 0.16 -0.08 10 1 -0.24 0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 0.01 11 1 0.15 0.16 -0.11 -0.21 -0.25 0.20 0.03 0.19 -0.24 12 1 0.11 -0.20 0.14 -0.15 0.31 -0.22 0.02 0.12 -0.10 13 6 0.00 0.00 0.02 0.01 0.01 0.00 0.16 -0.17 0.00 14 1 0.18 -0.35 0.25 0.01 0.01 0.00 0.30 -0.18 0.00 15 1 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 -0.35 0.00 16 1 -0.18 0.35 0.25 0.01 0.01 0.00 0.30 -0.18 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 -- 352.1274 378.2187 416.7181 Red. masses -- 2.8548 2.6800 3.5578 Frc consts -- 0.2086 0.2259 0.3640 IR Inten -- 0.0357 0.0473 0.3635 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 0.00 0.00 -0.13 0.00 0.00 0.10 -0.12 0.11 0.00 3 1 0.12 -0.09 -0.18 0.22 0.38 0.41 -0.03 0.10 0.00 4 1 -0.12 0.09 -0.18 -0.22 -0.38 0.41 -0.03 0.10 0.00 5 6 0.19 -0.04 0.02 -0.05 0.00 0.02 0.16 -0.01 -0.01 6 1 0.28 -0.19 0.10 -0.04 -0.01 -0.05 0.24 -0.16 0.13 7 1 0.31 0.09 -0.10 -0.04 0.02 0.09 0.27 0.11 -0.16 8 1 0.20 -0.06 0.03 -0.13 0.01 0.02 0.22 -0.03 0.00 9 6 -0.19 0.04 0.02 0.05 0.00 0.02 0.16 -0.01 0.01 10 1 -0.20 0.06 0.03 0.13 -0.01 0.02 0.22 -0.03 0.00 11 1 -0.31 -0.09 -0.10 0.04 -0.02 0.09 0.27 0.11 0.16 12 1 -0.28 0.19 0.10 0.04 0.01 -0.05 0.24 -0.16 -0.13 13 6 0.00 0.00 0.16 0.00 0.00 -0.08 0.01 -0.16 0.00 14 1 -0.13 -0.02 0.18 0.10 -0.01 -0.07 0.15 -0.18 0.00 15 1 0.00 0.00 0.26 0.00 0.00 -0.18 -0.13 -0.33 0.00 16 1 0.13 0.02 0.18 -0.10 0.01 -0.07 0.15 -0.18 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 -- 435.4695 442.9564 570.7260 Red. masses -- 2.6562 2.2902 4.0957 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9268 0.0323 1.7431 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 0.06 -0.06 0.00 0.00 0.00 -0.08 0.02 -0.11 0.00 3 1 0.14 -0.07 0.01 0.05 -0.25 -0.25 0.11 -0.11 0.02 4 1 0.14 -0.07 -0.01 -0.05 0.25 -0.25 0.11 -0.11 -0.02 5 6 0.03 0.05 0.18 -0.03 -0.15 0.09 -0.05 -0.03 0.07 6 1 0.04 0.03 0.38 -0.04 -0.14 -0.04 -0.14 0.13 -0.09 7 1 0.06 0.08 0.30 -0.03 -0.16 -0.01 -0.15 -0.16 0.31 8 1 0.08 0.29 0.01 -0.05 -0.28 0.18 -0.17 0.05 0.02 9 6 0.03 0.05 -0.18 0.03 0.15 0.09 -0.05 -0.03 -0.07 10 1 0.08 0.29 -0.01 0.05 0.28 0.18 -0.17 0.05 -0.02 11 1 0.06 0.08 -0.30 0.03 0.16 -0.01 -0.15 -0.16 -0.31 12 1 0.04 0.03 -0.38 0.04 0.14 -0.04 -0.14 0.13 0.09 13 6 -0.17 -0.02 0.00 0.00 0.00 -0.14 0.22 0.15 0.00 14 1 -0.26 0.00 -0.01 0.20 0.14 -0.26 0.10 0.16 0.00 15 1 -0.06 0.11 0.00 0.00 0.00 -0.24 0.32 0.26 0.00 16 1 -0.26 0.00 0.01 -0.20 -0.14 -0.26 0.10 0.16 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 -- 745.7326 895.3715 911.6698 Red. masses -- 4.2057 3.2326 2.6634 Frc consts -- 1.3780 1.5269 1.3043 IR Inten -- 0.2548 28.0445 19.5093 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 -0.14 0.27 0.00 -0.06 0.25 0.00 0.00 0.00 0.14 3 1 -0.22 0.25 -0.03 0.00 0.19 -0.04 0.09 -0.46 -0.17 4 1 -0.22 0.25 0.03 0.00 0.19 0.04 -0.09 0.46 -0.17 5 6 -0.01 -0.16 0.23 0.05 0.01 -0.05 0.01 0.13 -0.14 6 1 0.00 -0.19 0.23 -0.05 0.20 -0.21 0.02 0.11 -0.21 7 1 0.03 -0.11 0.12 -0.08 -0.16 0.27 -0.03 0.07 -0.16 8 1 0.02 -0.18 0.25 -0.09 0.10 -0.10 -0.03 -0.07 0.01 9 6 -0.01 -0.16 -0.23 0.05 0.01 0.05 -0.01 -0.13 -0.14 10 1 0.02 -0.18 -0.25 -0.09 0.10 0.10 0.03 0.07 0.01 11 1 0.03 -0.11 -0.12 -0.08 -0.16 -0.27 0.03 -0.07 -0.16 12 1 0.00 -0.19 -0.23 -0.05 0.20 0.21 -0.02 -0.11 -0.21 13 6 0.13 0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 0.05 14 1 0.13 0.09 0.00 -0.32 -0.07 -0.03 0.23 0.15 -0.07 15 1 0.13 0.08 0.00 0.17 0.22 0.00 0.00 0.00 -0.08 16 1 0.13 0.09 0.00 -0.32 -0.07 0.03 -0.23 -0.15 -0.07 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 -- 963.1930 990.3294 1008.2271 Red. masses -- 2.8952 2.9497 1.5834 Frc consts -- 1.5826 1.7044 0.9483 IR Inten -- 14.4369 20.3160 2.1673 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 0.17 -0.04 0.00 0.28 0.16 0.00 0.00 0.00 0.16 3 1 0.16 0.01 0.03 0.46 0.12 0.00 -0.12 -0.45 -0.17 4 1 0.16 0.01 -0.03 0.46 0.12 0.00 0.12 0.45 -0.17 5 6 0.03 -0.02 0.12 -0.04 0.01 -0.02 0.02 -0.06 0.02 6 1 -0.03 0.10 -0.28 0.05 -0.15 0.21 -0.06 0.09 0.05 7 1 -0.06 -0.12 -0.02 0.09 0.16 -0.16 -0.03 -0.12 0.28 8 1 -0.09 -0.26 0.30 0.10 0.05 -0.06 -0.06 0.18 -0.15 9 6 0.03 -0.02 -0.12 -0.04 0.01 0.02 -0.02 0.06 0.02 10 1 -0.09 -0.26 -0.30 0.10 0.05 0.06 0.06 -0.18 -0.15 11 1 -0.06 -0.12 0.02 0.09 0.16 0.16 0.03 0.12 0.28 12 1 -0.03 0.10 0.28 0.05 -0.15 -0.21 0.06 -0.09 0.05 13 6 -0.18 -0.04 0.00 0.06 0.02 0.00 0.00 0.00 -0.04 14 1 0.11 -0.07 0.00 -0.09 0.05 -0.01 -0.19 -0.13 0.06 15 1 -0.38 -0.26 0.00 0.18 0.16 0.00 0.00 0.00 0.11 16 1 0.11 -0.07 0.00 -0.09 0.05 0.01 0.19 0.13 0.06 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 -- 1077.7284 1139.6121 1139.7439 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 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 3 1 0.00 -0.01 0.00 0.28 0.11 0.05 0.13 0.01 -0.01 4 1 0.00 0.01 0.00 -0.28 -0.11 0.05 0.13 0.01 0.01 5 6 -0.04 -0.05 -0.04 0.08 -0.03 -0.03 0.03 -0.04 -0.04 6 1 0.00 -0.12 0.36 -0.08 0.26 -0.16 -0.05 0.11 0.04 7 1 0.10 0.11 0.09 -0.09 -0.25 0.39 -0.03 -0.12 0.27 8 1 0.11 0.26 -0.27 -0.17 0.14 -0.13 -0.07 0.17 -0.19 9 6 0.04 0.05 -0.04 -0.08 0.03 -0.03 0.03 -0.04 0.04 10 1 -0.11 -0.26 -0.27 0.17 -0.14 -0.13 -0.07 0.17 0.19 11 1 -0.10 -0.11 0.09 0.09 0.25 0.39 -0.03 -0.12 -0.27 12 1 0.00 0.12 0.36 0.08 -0.26 -0.16 -0.05 0.11 -0.04 13 6 0.00 0.00 0.08 0.00 0.00 0.02 -0.04 0.11 0.00 14 1 0.30 0.23 -0.10 0.07 0.05 -0.02 0.36 -0.03 0.08 15 1 0.00 0.00 -0.18 0.00 0.00 -0.04 -0.45 -0.35 0.00 16 1 -0.30 -0.23 -0.10 -0.07 -0.05 -0.02 0.36 -0.03 -0.08 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 -- 1221.9512 1259.4142 1295.7267 Red. masses -- 1.2963 1.8140 1.9422 Frc consts -- 1.1404 1.6952 1.9212 IR Inten -- 0.0166 1.1206 0.3123 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 0.00 0.00 -0.01 0.05 -0.04 0.00 -0.04 0.03 0.00 3 1 0.48 -0.06 0.02 -0.23 0.06 0.02 0.03 -0.04 -0.04 4 1 -0.48 0.06 0.02 -0.23 0.06 -0.02 0.03 -0.04 0.04 5 6 -0.05 -0.01 -0.04 -0.06 -0.09 -0.03 -0.09 0.05 0.01 6 1 0.01 -0.11 0.20 -0.06 -0.09 0.35 0.10 -0.28 0.08 7 1 0.06 0.12 -0.02 0.17 0.17 0.13 0.05 0.23 -0.29 8 1 0.09 0.08 -0.11 0.16 0.27 -0.32 0.24 -0.13 0.12 9 6 0.05 0.01 -0.04 -0.06 -0.09 0.03 -0.09 0.05 -0.01 10 1 -0.09 -0.08 -0.11 0.16 0.27 0.32 0.24 -0.13 -0.12 11 1 -0.06 -0.12 -0.02 0.17 0.17 -0.13 0.05 0.23 0.29 12 1 -0.01 0.11 0.20 -0.06 -0.09 -0.35 0.10 -0.28 -0.08 13 6 0.00 0.00 -0.10 -0.04 -0.04 0.00 -0.07 0.07 0.00 14 1 -0.28 -0.24 0.08 -0.02 0.01 -0.03 0.26 -0.08 0.09 15 1 0.00 0.00 0.19 0.02 0.04 0.00 -0.28 -0.17 0.00 16 1 0.28 0.24 0.08 -0.02 0.01 0.03 0.26 -0.09 -0.09 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 -- 1332.9451 1394.9801 1453.8488 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 0.00 0.00 -0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 3 1 -0.56 0.20 0.02 0.63 -0.18 -0.01 0.03 -0.02 0.00 4 1 0.56 -0.20 0.02 0.63 -0.18 0.01 -0.03 0.02 0.00 5 6 0.01 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.05 -0.05 6 1 -0.03 0.05 0.14 -0.02 -0.01 0.08 0.13 -0.20 0.33 7 1 0.03 0.01 0.16 0.03 0.04 0.07 -0.15 -0.16 0.33 8 1 -0.01 0.04 -0.09 0.04 -0.01 -0.01 -0.02 -0.33 0.23 9 6 -0.01 0.01 -0.06 -0.01 -0.01 0.01 0.00 -0.05 -0.05 10 1 0.01 -0.04 -0.09 0.04 -0.01 0.01 0.02 0.33 0.23 11 1 -0.03 -0.01 0.16 0.03 0.04 -0.07 0.15 0.16 0.33 12 1 0.03 -0.05 0.14 -0.02 -0.01 -0.08 -0.13 0.20 0.33 13 6 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.00 0.00 0.01 14 1 -0.10 -0.17 0.06 0.06 0.08 -0.08 0.00 0.02 -0.01 15 1 0.00 0.00 0.23 0.15 0.14 0.00 0.00 0.00 -0.04 16 1 0.10 0.17 0.06 0.06 0.08 0.08 0.00 -0.02 -0.01 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 -- 1454.6921 1475.4676 1484.5825 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4262 1.4005 1.3539 IR Inten -- 8.3496 2.7479 0.2262 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 0.01 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 3 1 -0.05 0.05 0.03 0.15 0.46 0.38 0.01 0.00 0.00 4 1 -0.05 0.05 -0.03 0.15 0.46 -0.38 -0.01 0.00 0.00 5 6 0.00 -0.02 0.04 0.01 0.00 0.01 0.02 0.02 0.02 6 1 -0.06 0.11 -0.23 0.00 0.01 0.03 0.12 -0.18 0.13 7 1 0.06 0.06 -0.23 -0.01 -0.02 -0.15 -0.21 -0.25 -0.26 8 1 -0.02 0.20 -0.13 -0.11 0.08 -0.05 -0.28 0.18 -0.09 9 6 0.00 -0.02 -0.04 0.01 0.00 -0.01 -0.02 -0.02 0.02 10 1 -0.02 0.20 0.13 -0.11 0.08 0.05 0.28 -0.18 -0.09 11 1 0.06 0.06 0.23 -0.01 -0.02 0.15 0.21 0.25 -0.26 12 1 -0.06 0.11 0.23 0.00 0.01 -0.03 -0.12 0.18 0.13 13 6 -0.07 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 14 1 0.42 0.12 -0.12 -0.07 -0.21 0.16 0.24 -0.10 0.03 15 1 0.28 0.35 0.00 0.01 0.02 0.00 0.00 0.00 0.38 16 1 0.42 0.12 0.12 -0.07 -0.21 -0.16 -0.24 0.10 0.03 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 -- 1495.1922 1495.8949 1502.5366 Red. masses -- 1.0604 1.0398 1.1345 Frc consts -- 1.3967 1.3708 1.5090 IR Inten -- 3.4109 0.3095 2.5587 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 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 3 1 -0.05 -0.12 -0.09 -0.02 0.01 0.00 0.06 -0.18 -0.13 4 1 -0.05 -0.12 0.09 0.02 -0.01 0.00 0.06 -0.18 0.13 5 6 0.01 0.00 -0.03 -0.03 0.02 0.01 0.00 -0.04 0.04 6 1 -0.06 0.12 0.26 0.15 -0.27 -0.34 -0.17 0.26 -0.22 7 1 0.04 0.04 0.03 -0.11 -0.11 0.21 0.21 0.22 -0.19 8 1 -0.19 -0.17 0.12 0.41 0.09 -0.09 0.03 0.14 -0.09 9 6 0.01 0.00 0.03 0.03 -0.02 0.01 0.00 -0.04 -0.04 10 1 -0.19 -0.17 -0.12 -0.41 -0.09 -0.08 0.03 0.14 0.09 11 1 0.04 0.04 -0.03 0.11 0.11 0.21 0.21 0.22 0.19 12 1 -0.06 0.12 -0.26 -0.15 0.27 -0.33 -0.17 0.26 0.22 13 6 -0.04 0.02 0.00 0.00 0.00 -0.01 0.05 0.04 0.00 14 1 0.17 -0.35 0.24 0.13 -0.05 0.02 -0.23 -0.20 0.17 15 1 0.26 0.33 0.00 0.00 0.00 0.20 -0.11 -0.15 0.00 16 1 0.17 -0.35 -0.24 -0.13 0.05 0.02 -0.23 -0.20 -0.17 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 -- 1519.0014 1520.3407 1532.5342 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4787 46.6835 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 0.00 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 3 1 0.06 -0.02 0.00 -0.01 0.18 0.13 0.00 0.06 0.04 4 1 -0.06 0.02 0.00 -0.01 0.18 -0.13 0.00 0.06 -0.04 5 6 0.00 -0.02 -0.01 -0.02 0.00 -0.02 0.01 -0.01 -0.02 6 1 -0.12 0.20 0.02 -0.11 0.18 -0.15 -0.14 0.25 0.27 7 1 0.17 0.19 0.10 0.20 0.24 0.33 0.14 0.15 -0.16 8 1 0.04 -0.17 0.11 0.31 -0.24 0.13 -0.30 -0.13 0.11 9 6 0.00 0.02 -0.01 -0.02 0.00 0.02 0.01 -0.01 0.02 10 1 -0.04 0.17 0.11 0.31 -0.24 -0.13 -0.30 -0.13 -0.11 11 1 -0.17 -0.19 0.10 0.20 0.24 -0.33 0.14 0.15 0.16 12 1 0.12 -0.20 0.02 -0.11 0.18 0.15 -0.14 0.25 -0.27 13 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 -0.02 0.00 14 1 0.39 -0.12 0.04 0.06 0.02 -0.02 -0.01 0.28 -0.20 15 1 0.00 0.00 0.55 0.04 0.05 0.00 -0.15 -0.18 0.00 16 1 -0.39 0.12 0.04 0.06 0.02 0.02 -0.01 0.28 0.20 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 -- 2384.6130 3086.9388 3089.1758 Red. masses -- 12.6092 1.0421 1.0428 Frc consts -- 42.2450 5.8508 5.8631 IR Inten -- 7.6468 0.7129 0.0949 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 -0.09 -0.05 0.00 0.01 0.04 0.00 0.01 0.04 0.00 3 1 -0.04 -0.04 -0.01 -0.05 -0.25 0.37 -0.05 -0.26 0.39 4 1 -0.04 -0.04 0.01 -0.05 -0.25 -0.37 -0.05 -0.26 -0.39 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 6 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.19 -0.11 0.00 7 1 0.00 0.00 0.00 -0.04 0.04 0.00 0.18 -0.15 -0.01 8 1 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 0.16 0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 10 1 0.00 0.00 0.00 0.00 -0.03 0.05 0.02 0.16 -0.21 11 1 0.00 0.00 0.00 -0.04 0.04 0.00 0.18 -0.15 0.01 12 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.19 -0.11 0.00 13 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 14 1 0.00 0.00 0.00 0.01 0.26 0.38 -0.01 -0.15 -0.22 15 1 0.00 0.00 0.00 0.30 -0.28 0.00 -0.19 0.18 0.00 16 1 0.00 0.00 0.00 0.01 0.26 -0.38 -0.01 -0.15 0.22 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 -- 3089.7141 3096.2369 3144.3753 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8515 6.4602 IR Inten -- 0.4446 0.3141 2.1411 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.10 3 1 0.00 0.01 -0.01 -0.03 -0.15 0.22 -0.08 -0.40 0.57 4 1 0.00 0.00 -0.01 -0.03 -0.15 -0.22 0.08 0.40 0.57 5 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 6 1 -0.34 -0.19 -0.01 0.28 0.16 0.00 -0.01 -0.01 0.00 7 1 0.31 -0.26 -0.01 -0.24 0.20 0.01 0.01 -0.01 0.00 8 1 0.03 0.26 0.34 -0.02 -0.21 -0.28 0.00 -0.01 -0.01 9 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.03 -0.26 0.34 -0.02 -0.21 0.28 0.00 0.01 -0.01 11 1 -0.31 0.26 -0.01 -0.24 0.20 -0.01 -0.01 0.01 0.00 12 1 0.34 0.19 -0.01 0.28 0.16 0.00 0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 15 1 0.00 0.00 0.00 -0.18 0.17 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 -0.01 -0.15 0.23 0.00 0.02 -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 43 44 45 A A A Frequencies -- 3188.8667 3191.8118 3192.3763 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6601 IR Inten -- 0.0072 0.0752 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 5 6 0.00 -0.03 -0.02 0.01 -0.04 -0.03 0.01 -0.05 -0.03 6 1 0.10 0.05 0.00 0.10 0.05 0.00 0.11 0.05 0.00 7 1 -0.16 0.13 0.00 -0.26 0.21 0.01 -0.28 0.23 0.01 8 1 0.02 0.17 0.23 0.03 0.24 0.32 0.03 0.27 0.37 9 6 0.00 0.03 -0.02 0.01 -0.04 0.03 -0.01 0.05 -0.03 10 1 -0.02 -0.17 0.23 0.03 0.23 -0.31 -0.03 -0.27 0.37 11 1 0.16 -0.13 0.00 -0.25 0.20 -0.01 0.28 -0.23 0.01 12 1 -0.10 -0.05 0.00 0.10 0.05 0.00 -0.11 -0.05 0.00 13 6 0.00 0.00 0.08 -0.03 0.05 0.00 0.00 0.00 -0.05 14 1 -0.02 -0.34 -0.49 -0.01 -0.13 -0.21 0.01 0.21 0.30 15 1 0.00 0.00 0.01 0.41 -0.38 0.00 0.00 0.00 -0.01 16 1 0.02 0.34 -0.49 -0.01 -0.14 0.21 -0.01 -0.21 0.30 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 -- 3196.0800 3197.2931 3201.2393 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6976 IR Inten -- 0.0377 0.0017 0.3454 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.03 0.07 0.01 0.01 -0.07 0.00 0.00 6 1 -0.23 -0.12 0.00 -0.49 -0.28 -0.01 0.45 0.26 0.01 7 1 0.14 -0.11 0.00 -0.30 0.26 0.02 0.34 -0.29 -0.02 8 1 -0.02 -0.22 -0.30 0.00 -0.08 -0.11 -0.01 0.03 0.04 9 6 0.01 0.04 -0.03 -0.07 -0.01 0.01 -0.07 0.00 0.00 10 1 -0.02 -0.22 0.30 0.00 0.08 -0.11 -0.01 0.03 -0.04 11 1 0.14 -0.11 0.00 0.30 -0.26 0.02 0.34 -0.29 0.02 12 1 -0.23 -0.12 0.00 0.49 0.28 -0.01 0.45 0.26 -0.01 13 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 0.00 -0.04 -0.06 15 1 0.44 -0.40 0.00 0.00 0.00 0.00 0.13 -0.12 0.00 16 1 -0.01 -0.15 0.23 0.00 0.02 -0.02 0.00 -0.04 0.06 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 403.152141027.501031037.39105 X 1.00000 0.00313 0.00000 Y -0.00313 1.00000 0.00001 Z 0.00000 -0.00001 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 1.75644 1.73969 Zero-point vibrational energy 426584.8 (Joules/Mol) 101.95622 (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) 471.56 506.63 544.17 599.56 626.54 637.31 821.15 1072.94 1288.24 1311.69 1385.82 1424.86 1450.61 1550.61 1639.65 1639.84 1758.11 1812.01 1864.26 1917.81 2007.06 2091.76 2092.97 2122.87 2135.98 2151.25 2152.26 2161.81 2185.50 2187.43 2204.97 3430.92 4441.41 4444.63 4445.40 4454.79 4524.05 4588.06 4592.30 4593.11 4598.44 4600.19 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 24.317 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 1.510 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 0.819668D-60 -60.086362 -138.353962 Total V=0 0.444606D+15 14.647975 33.728209 Vib (Bot) 0.900907D-73 -73.045320 -168.193065 Vib (Bot) 1 0.223977D+01 0.350204 0.806374 Vib (Bot) 2 0.131487D+01 0.118884 0.273741 Vib (Bot) 3 0.941290D+00 -0.026277 -0.060504 Vib (Bot) 4 0.675566D+00 -0.170332 -0.392204 Vib (Bot) 5 0.672016D+00 -0.172620 -0.397473 Vib (Bot) 6 0.570874D+00 -0.243460 -0.560587 Vib (Bot) 7 0.523232D+00 -0.281306 -0.647730 Vib (Bot) 8 0.478640D+00 -0.319991 -0.736807 Vib (Bot) 9 0.422417D+00 -0.374259 -0.861762 Vib (Bot) 10 0.398404D+00 -0.399676 -0.920288 Vib (Bot) 11 0.389347D+00 -0.409663 -0.943285 Vib (Bot) 12 0.269473D+00 -0.569485 -1.311288 Vib (V=0) 0.488672D+02 1.689017 3.889106 Vib (V=0) 1 0.279490D+01 0.446367 1.027797 Vib (V=0) 2 0.190673D+01 0.280290 0.645391 Vib (V=0) 3 0.156585D+01 0.194749 0.448426 Vib (V=0) 4 0.134047D+01 0.127257 0.293020 Vib (V=0) 5 0.133762D+01 0.126332 0.290891 Vib (V=0) 6 0.125888D+01 0.099984 0.230221 Vib (V=0) 7 0.122372D+01 0.087682 0.201896 Vib (V=0) 8 0.119217D+01 0.076337 0.175773 Vib (V=0) 9 0.115455D+01 0.062413 0.143711 Vib (V=0) 10 0.113932D+01 0.056644 0.130429 Vib (V=0) 11 0.113371D+01 0.054503 0.125497 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 0.234662D+06 5.370443 12.365903 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001416 -0.000001332 -0.000000388 2 6 0.000000116 -0.000001801 0.000000442 3 1 0.000001525 0.000001823 -0.000000555 4 1 0.000001156 0.000001414 -0.000000368 5 6 0.000000678 0.000000756 -0.000001399 6 1 -0.000000842 -0.000000323 0.000000386 7 1 -0.000000673 0.000000006 0.000000425 8 1 -0.000000339 -0.000000276 -0.000000151 9 6 0.000000226 -0.000000211 0.000002387 10 1 0.000000195 0.000000211 -0.000000443 11 1 -0.000001013 -0.000000358 -0.000000304 12 1 -0.000000566 0.000000243 -0.000000644 13 6 0.000000881 0.000001144 -0.000000699 14 1 0.000000455 -0.000000460 0.000000588 15 1 -0.000000670 -0.000001319 -0.000000216 16 1 0.000000187 -0.000000430 0.000000293 17 6 -0.000000223 -0.000001002 0.000001047 18 7 0.000000324 0.000001914 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000879 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 0.42483 Eigenvalues --- 0.55541 0.62376 0.65422 0.65718 0.76039 Eigenvalues --- 0.77869 0.83236 0.87284 0.90316 0.91540 Eigenvalues --- 0.93382 0.93990 2.74567 Angle between quadratic step and forces= 80.84 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000004 0.000013 0.000001 0.000006 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 0.00000 0.00000 -0.03494 Z1 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 X2 -0.88510 0.00000 0.00000 0.00000 0.00000 -0.88510 Y2 1.89316 0.00000 0.00000 0.00000 -0.00001 1.89315 Z2 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00003 X3 -0.66880 0.00000 0.00000 -0.00003 -0.00004 -0.66884 Y3 3.07750 0.00000 0.00000 -0.00006 -0.00006 3.07743 Z3 -1.67953 0.00000 0.00000 -0.00010 -0.00008 -1.67961 X4 -0.66881 0.00000 0.00000 0.00005 0.00005 -0.66876 Y4 3.07747 0.00000 0.00000 0.00009 0.00008 3.07756 Z4 1.67956 0.00000 0.00000 -0.00011 -0.00010 1.67946 X5 1.10743 0.00000 0.00000 -0.00003 -0.00001 1.10741 Y5 -1.67593 0.00000 0.00000 0.00001 0.00001 -1.67592 Z5 2.33846 0.00000 0.00000 -0.00002 -0.00001 2.33845 X6 -0.68476 0.00000 0.00000 0.00003 0.00005 -0.68472 Y6 -2.68993 0.00000 0.00000 -0.00009 -0.00010 -2.69002 Z6 2.33108 0.00000 0.00000 -0.00009 -0.00008 2.33100 X7 2.67894 0.00000 0.00000 0.00005 0.00007 2.67900 Y7 -3.00614 0.00000 0.00000 0.00010 0.00010 -3.00603 Z7 2.29817 0.00000 0.00000 0.00008 0.00008 2.29825 X8 1.24064 0.00000 0.00000 -0.00019 -0.00017 1.24047 Y8 -0.47281 0.00000 0.00000 0.00003 0.00003 -0.47278 Z8 4.00612 0.00000 0.00000 -0.00002 -0.00001 4.00611 X9 1.10729 0.00000 0.00000 0.00002 0.00001 1.10730 Y9 -1.67610 0.00000 0.00000 0.00001 0.00000 -1.67609 Z9 -2.33833 0.00000 0.00000 -0.00001 -0.00001 -2.33834 X10 1.24005 0.00000 0.00000 0.00025 0.00023 1.24028 Y10 -0.47306 0.00000 0.00000 -0.00001 -0.00001 -0.47308 Z10 -4.00609 0.00000 0.00000 -0.00001 0.00000 -4.00609 X11 2.67900 0.00000 0.00000 -0.00011 -0.00011 2.67889 Y11 -3.00606 0.00000 0.00000 -0.00014 -0.00014 -3.00620 Z11 -2.29822 0.00000 0.00000 0.00010 0.00010 -2.29812 X12 -0.68475 0.00000 0.00000 -0.00007 -0.00008 -0.68483 Y12 -2.69036 0.00000 0.00000 0.00016 0.00016 -2.69020 Z12 -2.33060 0.00000 0.00000 -0.00015 -0.00013 -2.33073 X13 3.73187 0.00000 0.00000 0.00000 0.00000 3.73187 Y13 1.39709 0.00000 0.00000 0.00000 0.00001 1.39710 Z13 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 X14 3.83020 0.00000 0.00000 0.00007 0.00007 3.83027 Y14 2.57029 0.00000 0.00000 -0.00014 -0.00014 2.57015 Z14 1.69093 0.00000 0.00000 0.00011 0.00010 1.69103 X15 5.27529 0.00000 0.00000 -0.00002 -0.00001 5.27527 Y15 0.03388 0.00000 0.00000 -0.00002 -0.00001 0.03387 Z15 0.00007 0.00000 0.00000 -0.00016 -0.00017 -0.00011 X16 3.83026 0.00000 0.00000 -0.00005 -0.00007 3.83019 Y16 2.56988 0.00000 0.00000 0.00014 0.00014 2.57002 Z16 -1.69147 0.00000 0.00000 0.00011 0.00010 -1.69137 X17 -3.35767 0.00000 0.00000 0.00001 0.00001 -3.35766 Y17 0.66951 0.00000 0.00000 -0.00002 -0.00003 0.66949 Z17 -0.00001 0.00000 0.00000 0.00006 0.00009 0.00008 X18 -5.30171 0.00000 0.00000 0.00002 0.00002 -5.30169 Y18 -0.34178 0.00000 0.00000 -0.00003 -0.00005 -0.34183 Z18 0.00000 0.00000 0.00000 0.00011 0.00016 0.00016 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.497897D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-3\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\06 -Mar-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine s cf=conver=9\\[n(ch3)3ch2cn]+ frequency analysis\\1,1\N,0.666901,-0.018 489,0.000001\C,-0.468374,1.001816,0.000002\H,-0.353914,1.628542,-0.888 769\H,-0.353921,1.628529,0.888785\C,0.586025,-0.886866,1.23746\H,-0.36 2361,-1.423449,1.233553\H,1.417632,-1.59078,1.216141\H,0.656517,-0.250 201,2.119949\C,0.585951,-0.886953,-1.237393\H,0.656204,-0.250333,-2.11 9932\H,1.417667,-1.590741,-1.216165\H,-0.362356,-1.423675,-1.2333\C,1. 97482,0.739309,-0.000067\H,2.026854,1.360139,0.894802\H,2.791562,0.017 928,0.000035\H,2.026885,1.359922,-0.895086\C,-1.776802,0.354291,-0.000 007\N,-2.805542,-0.180862,0.000002\\Version=ES64L-G09RevD.01\State=1-A \HF=-306.3937638\RMSD=5.325e-10\RMSF=8.786e-07\ZeroPoint=0.1624776\The rmal=0.1707101\Dipole=2.2326639,0.3977056,-0.0000016\DipoleDeriv=-0.38 06112,-0.0884922,-0.0000009,-0.0072226,-0.3519608,0.,-0.000002,-0.0000 029,-0.3537772,0.6223451,-0.114473,0.,-0.2356231,0.3045045,0.000002,-0 .0000012,0.0000024,0.1670449,0.0056626,-0.0225613,0.0273541,0.0134001, 0.1070155,-0.0012211,0.0240404,0.0326526,0.0590819,0.0056597,-0.022565 6,-0.0273564,0.0133996,0.1070141,0.0012178,-0.0240409,-0.0326528,0.059 0859,0.0242238,-0.0006634,-0.0096296,0.0089741,0.1564614,-0.1587925,0. 01391,-0.1548514,0.3097827,0.0457644,-0.0444925,-0.007392,-0.035917,0. 1019411,0.0094297,-0.0394026,-0.0055463,0.0694405,0.0283581,0.0578197, 0.0167257,0.0296708,0.0817884,0.0119957,0.0508818,-0.0139769,0.0677022 ,0.112065,-0.0048485,-0.005933,-0.0118182,0.0041032,-0.0608055,0.00237 65,-0.0052067,0.0433685,0.0242299,-0.0006528,0.0096477,0.0089771,0.156 4778,0.1588046,-0.0138883,0.1548658,0.3097583,0.11207,-0.0048384,0.005 9198,-0.0117978,0.0041039,0.0608077,-0.0023874,0.005209,0.0433641,0.02 83392,0.0578156,-0.0167233,0.0296615,0.0817977,-0.0120021,-0.0508835,0 .0139636,0.0677121,0.0457763,-0.0444987,0.0074029,-0.0359207,0.1019392 ,-0.0094291,0.0394143,0.0055506,0.0694289,0.3440111,0.1593908,-0.00001 37,0.2113354,0.1704525,-0.0000081,-0.0000207,-0.000006,0.0745964,0.068 5572,0.0108002,0.0541885,-0.0215999,0.0754836,-0.0327376,0.0166396,-0. 0537378,0.018295,0.0533215,-0.0052632,0.0000001,0.042977,0.0055583,0.0 000104,-0.0000022,0.0000093,0.1126485,0.068557,0.0107887,-0.0541902,-0 .0216036,0.0755002,0.0327273,-0.0166348,0.0537243,0.0182806,-0.2400103 ,-0.0537799,0.0000032,-0.1131201,-0.0132251,0.000002,0.0000066,0.00000 45,0.0785323,0.0316805,0.1105146,-0.0000029,0.1362275,-0.1689556,-0.00 00013,-0.0000056,-0.0000012,-0.2143457\Polar=70.4757378,4.1801671,54.5 013161,0.0000162,0.0000052,52.3355251\PG=C01 [X(C5H11N2)]\NImag=0\\0.4 9633890,0.01266712,0.50425037,-0.00000007,-0.00000030,0.50519083,-0.09 479237,0.01202144,-0.00000029,0.46017241,0.02282242,-0.10956344,-0.000 00006,0.09416094,0.50680675,0.00000004,0.00000013,-0.08892947,-0.00000 074,-0.00000282,0.62351352,-0.00202241,0.01819585,-0.02207253,-0.05118 446,-0.02147679,0.03107239,0.06285086,0.00266884,-0.01789344,0.0191126 1,-0.01508500,-0.13163705,0.12114701,0.01624401,0.14557192,-0.00021689 ,-0.00234048,0.00100747,0.02236759,0.12754835,-0.23485015,-0.02758842, -0.13568075,0.24524563,-0.00202236,0.01819536,0.02207244,-0.05118433,- 0.02147495,-0.03107081,0.00145581,0.00202144,0.00297514,0.06285062,0.0 0266906,-0.01789384,-0.01911294,-0.01508337,-0.13163209,-0.12114386,0. 00202132,0.01285605,0.01456341,0.01624214,0.14556706,0.00021661,0.0023 4039,0.00100762,-0.02236584,-0.12754538,-0.23485259,-0.00297496,-0.014 56298,-0.01819004,0.02758683,0.13567768,0.24524834,-0.09256645,-0.0015 5304,0.00264670,0.00130583,0.01765151,-0.02289736,-0.00432308,0.003368 13,0.00015431,0.00043488,-0.00077994,-0.00033872,0.64245088,-0.0023797 7,-0.10719726,0.02266886,0.00638397,-0.01952154,0.02061852,0.00275287, -0.00170297,-0.00058191,-0.00094913,0.00050297,0.00081484,-0.00646762, 0.56444938,0.00382636,0.02351497,-0.12543832,-0.00870741,0.00705646,-0 .00060102,0.00137372,-0.00186907,0.00046463,0.00133498,-0.00195074,0.0 0118171,0.00881249,0.10759417,0.48664483,0.00118752,0.00138154,0.00018 847,0.00080041,0.00048357,-0.00028079,-0.00006267,-0.00004916,0.000052 39,-0.00007859,-0.00001746,0.00004323,-0.26860721,-0.12280274,-0.00266 125,0.28170862,-0.01665310,-0.01336150,0.00236473,-0.00188415,0.000107 04,-0.00016059,0.00007343,0.00008046,-0.00004002,0.00002576,-0.0002263 9,0.00001061,-0.11566782,-0.11570395,-0.00214714,0.12949187,0.12379803 ,0.02774482,0.01744756,-0.00526369,0.00119055,-0.00071478,0.00076839,0 .00003757,-0.00011458,-0.00005487,-0.00022577,0.00007222,-0.00005430,- 0.01245037,-0.00758631,-0.05116055,0.00514841,-0.00247879,0.05645767,0 .00236292,-0.00425813,0.00051939,0.00008734,-0.00122928,0.00088604,0.0 0048522,-0.00017713,0.00005428,-0.00005747,-0.00001829,0.00007082,-0.2 1923749,0.14193620,0.00604168,-0.01682872,0.01852840,0.00134143,0.2280 2077,0.01413602,-0.01622743,0.00238343,-0.00183943,-0.00107015,0.00307 940,0.00094293,-0.00035915,0.00005855,-0.00009068,0.00025175,0.0000234 0,0.13551113,-0.16311105,-0.00563470,-0.01233241,0.01334986,-0.0002187 8,-0.14954466,0.17534530,-0.02360846,0.02291665,-0.00537465,0.00160187 ,0.00227229,-0.00490918,-0.00131176,0.00119200,0.00047016,0.00005360,0 .00030278,0.00002025,0.01452688,-0.01295149,-0.05013769,-0.00107634,-0 .00041961,0.00025258,-0.00946014,0.00165461,0.05593822,-0.00224719,0.0 0130074,0.00171166,0.00018210,-0.00055910,-0.00094619,-0.00003534,0.00 008482,0.00014522,0.00020539,0.00045794,-0.00025510,-0.05219387,-0.011 59729,-0.01574278,0.00126625,-0.01541475,-0.02301439,0.00351821,0.0134 5591,0.02058376,0.04851203,0.00127870,0.01057068,0.02322723,-0.0004734 1,0.00141018,0.00081558,-0.00013192,0.00011012,-0.00003907,0.00011843, -0.00015932,0.00013068,-0.01129668,-0.15530082,-0.14179006,0.00175347, -0.00728770,-0.01132357,-0.00387251,-0.00963899,-0.01537479,0.01241404 ,0.16115686,-0.00135601,-0.01336919,-0.02712865,0.00070920,-0.00178605 ,0.00038195,0.00015550,0.00017102,0.00028052,-0.00038452,0.00084362,0. 00021703,-0.01440477,-0.12933385,-0.22476294,-0.00003586,0.00059218,0. 00286978,0.00008497,0.00034092,0.00243519,0.01566983,0.13944666,0.2479 7899,-0.09256683,-0.00155484,-0.00264895,0.00130706,0.01765279,0.02289 740,0.00043456,-0.00077978,0.00033872,-0.00432323,0.00336867,-0.000154 48,0.00132818,0.00118280,0.00161373,0.00003589,0.00029628,0.00132807,- 0.00006174,-0.00012565,-0.00115632,-0.00017227,-0.00025177,0.00043274, 0.64244950,-0.00238168,-0.10720042,-0.02266963,0.00638354,-0.01952163, -0.02061698,-0.00094936,0.00050291,-0.00081467,0.00275239,-0.00170270, 0.00058207,0.00118427,0.01511326,0.01181702,0.00023691,0.00020941,0.00 123638,-0.00013001,0.00030001,0.00152561,-0.00021376,-0.00292443,0.004 70070,-0.00647448,0.56443437,-0.00382824,-0.02351602,-0.12543378,0.008 70718,-0.00705667,-0.00060182,-0.00133482,0.00195095,0.00118169,-0.001 37333,0.00186893,0.00046446,-0.00161794,-0.01182043,-0.03669134,-0.000 35386,-0.00133867,0.00173695,0.00033191,-0.00148215,0.00149128,0.00035 257,0.00283462,-0.00242590,-0.00882078,-0.10760119,0.48666199,-0.00224 776,0.00130115,-0.00171136,0.00018247,-0.00055867,0.00094635,0.0002055 6,0.00045774,0.00025504,-0.00003540,0.00008473,-0.00014515,-0.00017229 ,-0.00021348,-0.00035211,0.00019277,0.00013293,-0.00021201,0.00015737, -0.00022379,0.00018061,0.00063436,0.00002328,-0.00011133,-0.05218513,- 0.01155989,0.01569347,0.04850292,0.00127326,0.01057042,-0.02323008,-0. 00047332,0.00141039,-0.00081571,0.00011835,-0.00015948,-0.00013073,-0. 00013195,0.00011016,0.00003906,-0.00025214,-0.00292501,-0.00283463,0.0 0019127,-0.00011669,-0.00014009,-0.00031258,0.00001248,-0.00016966,0.0 0002339,0.00123863,-0.00107361,-0.01125771,-0.15528824,0.14179142,0.01 237335,0.16114415,0.00135078,0.01336689,-0.02712783,-0.00070913,0.0017 8624,0.00038202,0.00038442,-0.00084375,0.00021701,-0.00015554,-0.00017 099,0.00028058,-0.00043337,-0.00470059,-0.00242532,0.00003576,-0.00005 013,0.00011153,-0.00007943,-0.00004116,0.00014239,0.00011138,0.0010734 4,-0.00099350,0.01435798,0.12933487,-0.22478630,-0.01561766,-0.1394469 5,0.24800283,0.00236560,-0.00425931,-0.00052045,0.00008716,-0.00122982 ,-0.00088665,-0.00005744,-0.00001828,-0.00007080,0.00048537,-0.0001773 1,-0.00005424,-0.00006206,-0.00013010,-0.00033174,-0.00022798,0.000172 48,0.00004116,0.00049141,-0.00010365,0.00029398,0.00015745,-0.00031252 ,0.00007946,-0.21928239,0.14192978,-0.00602368,0.00351335,-0.00386804, -0.00008486,0.22806861,0.01413975,-0.01622852,-0.00238520,-0.00183965, -0.00107069,-0.00308012,-0.00009063,0.00025177,-0.00002338,0.00094313, -0.00035934,-0.00005853,-0.00012580,0.00029978,0.00148196,-0.00010058, 0.00008800,-0.00009501,-0.00010358,0.00065719,-0.00010129,-0.00022370, 0.00001247,0.00004114,0.13550242,-0.16306779,0.00561922,0.01345652,-0. 00963662,-0.00034242,-0.14953618,0.17530055,0.02360927,-0.02291194,-0. 00537646,-0.00160186,-0.00227202,-0.00490852,-0.00005358,-0.00030283,0 .00002028,0.00131154,-0.00119192,0.00047020,0.00115639,-0.00152548,0.0 0149119,0.00006140,0.00012183,-0.00017975,-0.00029391,0.00010143,-0.00 084037,-0.00018069,0.00016974,0.00014234,-0.01450926,0.01293327,-0.050 13579,-0.02058713,0.01537308,0.00243764,0.00944201,-0.00163624,0.05593 519,0.00118500,0.00138080,-0.00018956,0.00080041,0.00048339,0.00028042 ,-0.00007856,-0.00001740,-0.00004321,-0.00006271,-0.00004919,-0.000052 37,0.00003619,0.00023685,0.00035409,0.00051248,0.00004896,-0.00024066, -0.00022822,-0.00010059,-0.00006150,0.00019271,0.00019133,-0.00003576, -0.26856908,-0.12282365,0.00270401,0.00127189,0.00175655,0.00003608,-0 .01682954,-0.01233671,0.00107983,0.28166842,-0.01665308,-0.01336398,-0 .00236126,-0.00188415,0.00010688,0.00016090,0.00002582,-0.00022627,-0. 00001067,0.00007353,0.00008049,0.00003989,0.00029597,0.00020968,0.0013 3898,0.00004906,0.00060663,-0.00005013,0.00017254,0.00008801,-0.000121 91,0.00013306,-0.00011670,0.00005017,-0.11568909,-0.11573862,0.0021699 0,-0.01541231,-0.00728913,-0.00058901,0.01852387,0.01335082,0.00041593 ,0.12951523,0.12383573,-0.02774268,-0.01745125,-0.00525864,-0.00119028 ,0.00071505,0.00076818,0.00022566,-0.00007226,-0.00005433,-0.00003754, 0.00011451,-0.00005485,-0.00132802,-0.00123631,0.00173709,0.00024077,0 .00004975,-0.00085883,-0.00004126,0.00009507,-0.00017971,0.00021191,0. 00014007,0.00011156,0.01249179,0.00761193,-0.05116345,0.02301394,0.011 32745,0.00286536,-0.00133981,0.00021982,0.00025254,-0.00519320,0.00245 271,0.05645959,-0.13105958,-0.02367811,0.00000224,-0.03653958,-0.00573 655,0.00000092,0.00140484,-0.00161603,0.00031813,0.00140484,-0.0016159 9,-0.00031816,-0.00389852,-0.00879623,0.00849594,0.00038549,0.00139044 ,-0.00138524,0.00092647,0.00173380,-0.00153952,0.00032240,0.00090225,- 0.00129353,-0.00389968,-0.00879769,-0.00849483,0.00032218,0.00090244,0 .00129349,0.00092651,0.00173390,0.00153952,0.00038565,0.00139040,0.001 38507,0.47217889,-0.02394073,-0.10506263,0.00000121,0.01588089,0.01297 108,-0.00000069,0.00173864,0.00043932,-0.00035343,0.00173889,0.0004391 2,0.00035333,-0.02078805,-0.01531042,0.00666435,0.00053816,-0.00148860 ,0.00234696,-0.00094816,0.00022741,-0.00057355,0.00065490,0.00110758,- 0.00173882,-0.02079123,-0.01531410,-0.00666182,0.00065532,0.00110744,0 .00173854,-0.00094828,0.00022775,0.00057339,0.00053775,-0.00148895,-0. 00234770,-0.09686884,0.58390368,0.00000198,0.00000120,-0.09079754,-0.0 0000025,-0.00000055,0.00088358,-0.00147249,0.00003880,0.00004626,0.001 47236,-0.00003849,0.00004580,0.02684433,0.01728368,-0.00165860,0.00001 645,0.00306586,-0.00480420,0.00050618,-0.00061978,0.00060469,0.0010824 2,0.00078676,0.00041798,-0.02684106,-0.01728273,-0.00165388,-0.0010824 7,-0.00078669,0.00041767,-0.00050643,0.00061965,0.00060493,-0.00001700 ,-0.00306545,-0.00480406,0.00000877,0.00000634,0.63901105,-0.00749906, -0.02088299,-0.02676900,0.00109158,-0.00182897,-0.00130133,-0.00013573 ,0.00016049,-0.00002146,-0.00086993,0.00025955,0.00028186,0.00070036,0 .00081357,-0.00173813,-0.00004008,0.00020633,-0.00002754,-0.00003620,0 .00000184,0.00030360,0.00008657,-0.00022114,0.00053252,-0.00515712,-0. 00171801,0.00162854,-0.00014329,0.00016268,0.00003822,0.00009348,-0.00 032946,0.00008743,0.00041004,-0.00114484,-0.00152620,-0.05019229,0.000 59583,0.00048651,0.05701916,-0.00254960,-0.01240465,-0.01294674,0.0012 8873,0.00024421,0.00022620,-0.00010702,0.00008519,0.00014584,0.0000350 5,0.00064661,0.00006204,0.00054685,0.00029143,-0.00175218,0.00007124,0 .00018113,0.00033673,-0.00002201,-0.00023319,-0.00004343,-0.00058978,- 0.00006947,0.00075507,-0.00290986,-0.00094219,0.00141190,-0.00001478,0 .00010293,-0.00019542,-0.00003025,0.00027438,0.00018530,0.00000497,-0. 00005524,-0.00101893,-0.00556722,-0.13799127,-0.12704350,0.00996476,0. 14632317,0.00041158,0.00275923,0.00142488,0.00038227,0.00004504,-0.000 00036,-0.00002417,-0.00014901,-0.00025477,-0.00037715,0.00014748,0.000 49816,0.00061027,0.00081634,0.00093011,-0.00007259,0.00004720,0.000119 08,-0.00005700,0.00000576,-0.00004997,0.00032707,0.00016631,0.00030950 ,0.00006008,0.00052382,0.00048318,0.00020582,-0.00000814,0.00032815,0. 00009577,0.00009468,-0.00006154,0.00014480,-0.00006183,0.00049455,-0.0 0859715,-0.13253841,-0.24403290,0.00697370,0.14100849,0.25474213,-0.02 829629,0.01695810,-0.00000201,-0.00245687,-0.00433077,0.00000004,0.000 05732,-0.00008709,-0.00010370,0.00005731,-0.00008704,0.00010370,0.0005 6041,0.00187395,-0.00108198,0.00024436,-0.00021201,-0.00010324,0.00021 686,-0.00081621,0.00045654,-0.00007372,-0.00013074,0.00015949,0.000560 15,0.00187381,0.00108183,-0.00007366,-0.00013080,-0.00015935,0.0002169 4,-0.00081610,-0.00045663,0.00024435,-0.00021205,0.00010320,-0.1993641 9,0.13570143,-0.00001921,0.00385843,-0.00177966,0.00029145,0.22157160, -0.01953128,0.01118180,-0.00000191,-0.00263752,-0.00223462,0.00000008, -0.00019444,-0.00005063,-0.00025445,-0.00019445,-0.00005058,0.00025446 ,-0.00087855,0.00112415,-0.00064246,-0.00001234,0.00013042,-0.00012594 ,-0.00027689,-0.00006689,0.00018295,0.00013681,-0.00017306,0.00009631, -0.00087832,0.00112407,0.00064261,0.00013663,-0.00017301,-0.00009638,- 0.00027687,-0.00006684,-0.00018299,-0.00001228,0.00013040,0.00012587,0 .14848316,-0.18322063,0.00001862,0.01211864,-0.00968107,0.00232558,-0. 14693665,0.19070656,0.00000235,-0.00000124,-0.00209309,0.00000049,0.00 000035,-0.00044037,0.00015079,-0.00024816,0.00017240,-0.00015082,0.000 24813,0.00017249,0.00090442,-0.00065700,0.00016267,-0.00017370,0.00006 152,-0.00014683,0.00037370,0.00056006,0.00018132,0.00017120,-0.0001564 8,-0.00008641,-0.00090430,0.00065718,0.00016226,-0.00017111,0.00015633 ,-0.00008628,-0.00037373,-0.00056018,0.00018116,0.00017374,-0.00006166 ,-0.00014675,-0.00002112,0.00001862,-0.05005017,0.02051805,-0.01682941 ,0.00207035,0.00002077,-0.00002011,0.04725839,-0.00749944,-0.02087678, 0.02677329,0.00109178,-0.00182866,0.00130124,-0.00086979,0.00025972,-0 .00028165,-0.00013576,0.00016042,0.00002140,-0.00515705,-0.00171771,-0 .00162785,0.00041018,-0.00114483,0.00152611,0.00009339,-0.00032953,-0. 00008738,-0.00014337,0.00016274,-0.00003822,0.00070081,0.00081340,0.00 173832,0.00008627,-0.00022122,-0.00053265,-0.00003620,0.00000189,-0.00 030370,-0.00004012,0.00020642,0.00002756,-0.05019321,0.00059131,-0.000 47959,0.00045239,0.00163007,-0.00037759,0.00385914,0.01211370,-0.02052 096,0.05701947,-0.00255045,-0.01240307,0.01294990,0.00128838,0.0002440 4,-0.00022661,0.00003526,0.00064649,-0.00006195,-0.00010701,0.00008517 ,-0.00014584,-0.00291069,-0.00094232,-0.00141153,0.00000506,-0.0000553 1,0.00101906,-0.00003018,0.00027442,-0.00018524,-0.00001465,0.00010294 ,0.00019539,0.00054688,0.00029178,0.00175217,-0.00059002,-0.00006944,- 0.00075486,-0.00002191,-0.00023341,0.00004355,0.00007130,0.00018102,-0 .00033667,-0.00556896,-0.13792714,0.12701621,0.00163076,0.01328521,-0. 01549569,-0.00178030,-0.00967753,0.01683214,0.00996813,0.14625443,-0.0 0041175,-0.00275664,0.00142371,-0.00038228,-0.00004503,-0.00000067,0.0 0037737,-0.00014758,0.00049808,0.00002409,0.00014894,-0.00025456,-0.00 005988,-0.00052394,0.00048331,-0.00014475,0.00006184,0.00049445,-0.000 09576,-0.00009458,-0.00006146,-0.00020571,0.00000817,0.00032817,-0.000 61067,-0.00081654,0.00092999,-0.00032702,-0.00016623,0.00030974,0.0000 5708,-0.00000563,-0.00004997,0.00007260,-0.00004730,0.00011918,0.00860 543,0.13251198,-0.24409467,0.00037784,0.01548832,-0.01719663,-0.000290 95,-0.00232230,0.00206609,-0.00698284,-0.14098046,0.25480908,-0.046369 94,-0.00445973,-0.00000005,-0.22874105,-0.08254478,-0.00000154,-0.0071 4223,-0.00838186,0.00384728,-0.00714216,-0.00838181,-0.00384739,-0.001 01845,-0.00007978,0.00016185,-0.00024954,0.00014879,-0.00043088,-0.000 04973,-0.00039849,0.00041016,-0.00012064,-0.00013045,-0.00020077,-0.00 101832,-0.00007933,-0.00016187,-0.00012050,-0.00013035,0.00020092,-0.0 0004992,-0.00039868,-0.00041024,-0.00024986,0.00014862,0.00043117,-0.0 0337556,0.00575004,-0.00000044,0.00031110,0.00001522,-0.00006313,-0.00 127621,-0.00124025,0.00000023,0.00031091,0.00001514,0.00006320,1.30502 758,0.01500955,0.01622914,0.00000011,-0.08792084,-0.11718727,-0.000000 63,-0.02020712,-0.00988151,-0.00158840,-0.02020675,-0.00988141,0.00158 801,0.00219811,0.00086642,-0.00020222,0.00090581,-0.00081377,0.0006383 7,0.00009950,-0.00006697,0.00007913,-0.00020599,-0.00016890,0.00010070 ,0.00219842,0.00086651,0.00020190,-0.00020602,-0.00016888,-0.00010067, 0.00009953,-0.00006699,-0.00007916,0.00090584,-0.00081392,-0.00063811, 0.00213201,-0.00382417,0.00000016,0.00017358,-0.00007734,0.00027375,0. 00118619,0.00121918,-0.00000015,0.00017358,-0.00007741,-0.00027364,0.6 0972723,0.41476464,0.00000045,0.00000006,-0.00236168,-0.00000081,-0.00 000018,-0.07426657,0.02616257,0.01126608,0.00433838,-0.02616276,-0.011 26632,0.00433803,-0.00229536,0.00049117,-0.00005223,-0.00080470,0.0005 8462,-0.00006449,-0.00003617,-0.00006869,-0.00009291,-0.00009487,-0.00 011757,-0.00011973,0.00229515,-0.00049137,-0.00005210,0.00009495,0.000 11755,-0.00011981,0.00003623,0.00006873,-0.00009297,0.00080468,-0.0005 8443,-0.00006435,0.00000006,-0.00000039,-0.00021821,0.00019573,0.00020 000,0.00021602,0.00000004,0.00000008,0.00075160,-0.00019586,-0.0001998 1,0.00021611,-0.00000686,-0.00000357,0.10029628,0.00574975,-0.00187917 ,0.00000008,-0.00220992,-0.01045628,0.00000057,-0.00098246,0.00094654, -0.00218198,-0.00098229,0.00094658,0.00218196,0.00041975,-0.00004635,0 .00022840,-0.00064917,0.00046100,-0.00026803,0.00013961,0.00012346,-0. 00010959,-0.00009106,-0.00002311,0.00003706,0.00041963,-0.00004625,-0. 00022848,-0.00009110,-0.00002318,-0.00003702,0.00013964,0.00012346,0.0 0010960,-0.00064907,0.00046100,0.00026794,0.00026534,-0.00009785,-0.00 000005,0.00005059,0.00001329,0.00006600,0.00009407,0.00008089,0.,0.000 05061,0.00001326,-0.00006598,-1.00872550,-0.50606263,0.00000752,1.0070 5156,-0.00002503,-0.00400222,0.00000006,-0.00828705,0.01013792,0.00000 019,0.00100880,0.00136627,-0.00039623,0.00100882,0.00136631,0.00039628 ,-0.00003562,-0.00114174,0.00076682,0.00020674,0.00050294,-0.00024930, 0.00018677,0.00026739,-0.00018506,0.00015741,0.00012993,-0.00003238,-0 .00003554,-0.00114218,-0.00076664,0.00015731,0.00012989,0.00003236,0.0 0018686,0.00026750,0.00018506,0.00020684,0.00050314,0.00024900,-0.0004 2278,0.00120453,-0.00000010,0.00003737,0.00002016,0.00003940,-0.000274 06,-0.00022172,0.00000005,0.00003735,0.00002014,-0.00003940,-0.5095795 3,-0.29091735,0.00000403,0.51546533,0.28150910,-0.00000013,0.,0.000529 29,-0.00000026,-0.00000024,0.01766307,-0.00310727,-0.00088750,-0.00053 836,0.00310725,0.00088754,-0.00053834,0.00017002,0.00062972,-0.0001675 1,-0.00018303,-0.00032521,-0.00022294,-0.00014672,-0.00014278,0.000109 88,0.00007271,0.00000230,0.00004410,-0.00016984,-0.00062971,-0.0001674 4,-0.00007282,-0.00000237,0.00004411,0.00014672,0.00014280,0.00010990, 0.00018302,0.00032518,-0.00022309,-0.00000002,0.00000007,0.00008227,-0 .00004035,0.00000972,-0.00001995,0.,-0.00000002,-0.00012882,0.00004037 ,-0.00000976,-0.00001995,0.00000836,0.00000441,-0.03265139,-0.00000801 ,-0.00000414,0.01609519\\0.00000142,0.00000133,0.00000039,-0.00000012, 0.00000180,-0.00000044,-0.00000152,-0.00000182,0.00000055,-0.00000116, -0.00000141,0.00000037,-0.00000068,-0.00000076,0.00000140,0.00000084,0 .00000032,-0.00000039,0.00000067,0.,-0.00000042,0.00000034,0.00000028, 0.00000015,-0.00000023,0.00000021,-0.00000239,-0.00000019,-0.00000021, 0.00000044,0.00000101,0.00000036,0.00000030,0.00000057,-0.00000024,0.0 0000064,-0.00000088,-0.00000114,0.00000070,-0.00000045,0.00000046,-0.0 0000059,0.00000067,0.00000132,0.00000022,-0.00000019,0.00000043,-0.000 00029,0.00000022,0.00000100,-0.00000105,-0.00000032,-0.00000191,0.0000 0040\\\@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 26 minutes 30.2 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 15:38:28 2014.