Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Oct-2014 ****************************************** %chk=H:\3rdyearlab\Project Section Ionic Liquids\Frequency\Freq Analysis\YC_NME3 CH2CN_FREQ_631G_DP.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- NMe3CH2CN Frequency ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.66688 -0.01846 0. C 0.58607 -0.88657 1.2377 H 0.65646 -0.24966 2.12003 H -0.36228 -1.42324 1.23388 H 1.41776 -1.59039 1.21658 C 0.58588 -0.88728 -1.23718 H -0.36254 -1.42381 -1.23302 H 0.65633 -0.2509 -2.11989 H 1.41749 -1.59119 -1.21565 C -0.46833 1.00176 -0.00014 H -0.35385 1.62852 -0.88891 H -0.35393 1.6286 0.88859 C -1.7768 0.35433 -0.00015 N -2.80553 -0.18085 0.00004 C 1.97482 0.7393 -0.00034 H 2.02685 1.35968 -0.89553 H 2.0269 1.36039 0.89437 H 2.79154 0.01789 -0.00007 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 0.666879 -0.018457 0.000000 2 6 0 0.586067 -0.886567 1.237702 3 1 0 0.656457 -0.249664 2.120034 4 1 0 -0.362277 -1.423243 1.233878 5 1 0 1.417758 -1.590390 1.216577 6 6 0 0.585882 -0.887280 -1.237183 7 1 0 -0.362537 -1.423810 -1.233021 8 1 0 0.656329 -0.250899 -2.119890 9 1 0 1.417486 -1.591190 -1.215654 10 6 0 -0.468333 1.001759 -0.000138 11 1 0 -0.353847 1.628517 -0.888908 12 1 0 -0.353931 1.628598 0.888590 13 6 0 -1.776798 0.354331 -0.000154 14 7 0 -2.805525 -0.180852 0.000041 15 6 0 1.974816 0.739304 -0.000336 16 1 0 2.026848 1.359681 -0.895529 17 1 0 2.026899 1.360389 0.894366 18 1 0 2.791537 0.017894 -0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513952 0.000000 3 H 2.132630 1.090463 0.000000 4 H 2.134254 1.089675 1.788960 0.000000 5 H 2.124818 1.089735 1.786997 1.787949 0.000000 6 C 1.513947 2.474885 3.417959 2.700445 2.684645 7 H 2.134258 2.700547 3.695936 2.466899 3.032776 8 H 2.132621 3.417958 4.239924 3.695904 3.675054 9 H 2.124786 2.684531 3.675006 3.032486 2.432231 10 C 1.526285 2.491943 2.706722 2.722991 3.428844 11 H 2.131798 3.425136 3.688090 3.717463 4.234739 12 H 2.131768 2.707680 2.462764 3.071323 3.688949 13 C 2.471948 2.941980 3.283403 2.585242 3.932882 14 N 3.476199 3.678687 4.060102 3.005886 4.615504 15 C 1.511589 2.470793 2.685535 3.414952 2.686757 16 H 2.133249 3.416453 3.682605 4.241103 3.678981 17 H 2.133251 2.691224 2.443899 3.684025 3.030176 18 H 2.124969 2.685931 3.020761 3.680495 2.440098 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 H 1.090466 1.788951 0.000000 9 H 1.089733 1.787960 1.787004 0.000000 10 C 2.492011 2.722972 2.706911 3.428874 0.000000 11 H 2.708066 3.071675 2.463326 3.689295 1.093547 12 H 3.425172 3.717325 3.688372 4.234713 1.093550 13 C 2.941784 2.584933 3.283244 3.932676 1.459878 14 N 3.678506 3.005591 4.059981 4.615278 2.619358 15 C 2.470770 3.414937 2.685409 2.686786 2.457206 16 H 2.691086 3.683868 2.443635 3.030089 2.675025 17 H 3.416438 4.241102 3.682452 3.679047 2.674871 18 H 2.686020 3.680606 3.020761 2.440248 3.405105 11 12 13 14 15 11 H 0.000000 12 H 1.777498 0.000000 13 C 2.106709 2.106697 0.000000 14 N 3.174078 3.173947 1.159612 0.000000 15 C 2.646305 2.646525 3.771314 4.868095 0.000000 16 H 2.395835 2.987224 4.034867 5.150448 1.090388 17 H 2.986622 2.395897 4.034901 5.150492 1.090390 18 H 3.643841 3.643906 4.580707 5.600590 1.089709 16 17 18 16 H 0.000000 17 H 1.789895 0.000000 18 H 1.785214 1.785211 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 0.666879 -0.018457 0.000000 2 6 0 0.586067 -0.886567 1.237702 3 1 0 0.656457 -0.249664 2.120034 4 1 0 -0.362277 -1.423243 1.233878 5 1 0 1.417758 -1.590390 1.216577 6 6 0 0.585882 -0.887280 -1.237183 7 1 0 -0.362537 -1.423810 -1.233021 8 1 0 0.656329 -0.250899 -2.119890 9 1 0 1.417486 -1.591190 -1.215654 10 6 0 -0.468333 1.001759 -0.000138 11 1 0 -0.353847 1.628517 -0.888908 12 1 0 -0.353931 1.628598 0.888590 13 6 0 -1.776798 0.354331 -0.000154 14 7 0 -2.805525 -0.180852 0.000041 15 6 0 1.974816 0.739304 -0.000336 16 1 0 2.026848 1.359681 -0.895529 17 1 0 2.026899 1.360389 0.894366 18 1 0 2.791537 0.017894 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765537 1.7564502 1.7397133 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 315.9064724063 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393763821 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.92D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 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= 5.09D-13 1.65D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.99D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-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 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83534 -0.74402 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65223 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14118 -0.12381 -0.08299 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01671 0.00410 0.01294 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03898 0.17190 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39368 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57856 0.58818 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63650 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77621 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81860 0.82386 0.99767 1.02747 1.09796 Alpha virt. eigenvalues -- 1.24654 1.25281 1.26100 1.26315 1.29061 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45168 1.52360 Alpha virt. eigenvalues -- 1.55031 1.60008 1.60934 1.61380 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68695 1.68961 1.76403 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82004 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89074 1.89090 1.90516 Alpha virt. eigenvalues -- 1.90878 1.92026 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11240 2.16832 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40793 2.43289 2.43651 Alpha virt. eigenvalues -- 2.45534 2.46555 2.47905 2.49430 2.53356 Alpha virt. eigenvalues -- 2.61615 2.65554 2.67042 2.67451 2.71155 Alpha virt. eigenvalues -- 2.71233 2.73171 2.76836 2.80024 2.94403 Alpha virt. eigenvalues -- 2.99813 3.03125 3.03351 3.15005 3.19420 Alpha virt. eigenvalues -- 3.20222 3.21973 3.22345 3.23268 3.29895 Alpha virt. eigenvalues -- 3.31093 3.90480 3.97322 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853246 0.229810 -0.029742 -0.027984 -0.028145 0.229811 2 C 0.229810 4.953251 0.388587 0.387881 0.389952 -0.044242 3 H -0.029742 0.388587 0.497747 -0.021642 -0.022774 0.003663 4 H -0.027984 0.387881 -0.021642 0.469173 -0.020524 -0.002683 5 H -0.028145 0.389952 -0.022774 -0.020524 0.490773 -0.003286 6 C 0.229811 -0.044242 0.003663 -0.002683 -0.003286 4.953250 7 H -0.027983 -0.002683 0.000029 0.002660 -0.000363 0.387879 8 H -0.029743 0.003663 -0.000188 0.000029 0.000030 0.388587 9 H -0.028147 -0.003286 0.000030 -0.000364 0.003275 0.389951 10 C 0.221257 -0.042354 -0.001306 -0.006124 0.003877 -0.042350 11 H -0.031025 0.003579 0.000016 0.000103 -0.000144 -0.002918 12 H -0.031026 -0.002921 0.003121 -0.000257 -0.000047 0.003579 13 C -0.037550 -0.005725 -0.001203 0.009682 0.000176 -0.005727 14 N -0.001097 -0.001583 -0.000019 0.002226 0.000025 -0.001585 15 C 0.234965 -0.043507 -0.002726 0.003515 -0.002941 -0.043510 16 H -0.028731 0.003738 0.000011 -0.000174 0.000032 -0.002933 17 H -0.028732 -0.002931 0.003106 0.000025 -0.000404 0.003738 18 H -0.028042 -0.003011 -0.000379 -0.000007 0.002966 -0.003011 7 8 9 10 11 12 1 N -0.027983 -0.029743 -0.028147 0.221257 -0.031025 -0.031026 2 C -0.002683 0.003663 -0.003286 -0.042354 0.003579 -0.002921 3 H 0.000029 -0.000188 0.000030 -0.001306 0.000016 0.003121 4 H 0.002660 0.000029 -0.000364 -0.006124 0.000103 -0.000257 5 H -0.000363 0.000030 0.003275 0.003877 -0.000144 -0.000047 6 C 0.387879 0.388587 0.389951 -0.042350 -0.002918 0.003579 7 H 0.469166 -0.021643 -0.020522 -0.006128 -0.000257 0.000103 8 H -0.021643 0.497746 -0.022774 -0.001302 0.003118 0.000015 9 H -0.020522 -0.022774 0.490777 0.003877 -0.000047 -0.000144 10 C -0.006128 -0.001302 0.003877 5.056423 0.386235 0.386243 11 H -0.000257 0.003118 -0.000047 0.386235 0.471674 -0.020935 12 H 0.000103 0.000015 -0.000144 0.386243 -0.020935 0.471667 13 C 0.009689 -0.001204 0.000176 0.258836 -0.029254 -0.029257 14 N 0.002228 -0.000019 0.000025 -0.080169 -0.000373 -0.000375 15 C 0.003515 -0.002728 -0.002940 -0.045882 -0.002247 -0.002248 16 H 0.000025 0.003107 -0.000404 -0.003100 0.003456 -0.000470 17 H -0.000174 0.000011 0.000032 -0.003097 -0.000471 0.003455 18 H -0.000007 -0.000379 0.002965 0.003615 -0.000018 -0.000018 13 14 15 16 17 18 1 N -0.037550 -0.001097 0.234965 -0.028731 -0.028732 -0.028042 2 C -0.005725 -0.001583 -0.043507 0.003738 -0.002931 -0.003011 3 H -0.001203 -0.000019 -0.002726 0.000011 0.003106 -0.000379 4 H 0.009682 0.002226 0.003515 -0.000174 0.000025 -0.000007 5 H 0.000176 0.000025 -0.002941 0.000032 -0.000404 0.002966 6 C -0.005727 -0.001585 -0.043510 -0.002933 0.003738 -0.003011 7 H 0.009689 0.002228 0.003515 0.000025 -0.000174 -0.000007 8 H -0.001204 -0.000019 -0.002728 0.003107 0.000011 -0.000379 9 H 0.000176 0.000025 -0.002940 -0.000404 0.000032 0.002965 10 C 0.258836 -0.080169 -0.045882 -0.003100 -0.003097 0.003615 11 H -0.029254 -0.000373 -0.002247 0.003456 -0.000471 -0.000018 12 H -0.029257 -0.000375 -0.002248 -0.000470 0.003455 -0.000018 13 C 4.680693 0.792319 0.004182 0.000126 0.000126 -0.000216 14 N 0.792319 6.682912 -0.000043 0.000001 0.000001 0.000000 15 C 0.004182 -0.000043 4.926308 0.389359 0.389356 0.391931 16 H 0.000126 0.000001 0.389359 0.495956 -0.023096 -0.022243 17 H 0.000126 0.000001 0.389356 -0.023096 0.495964 -0.022245 18 H -0.000216 0.000000 0.391931 -0.022243 -0.022245 0.488265 Mulliken charges: 1 1 N -0.411142 2 C -0.208219 3 H 0.183670 4 H 0.204462 5 H 0.187521 6 C -0.208214 7 H 0.204464 8 H 0.183671 9 H 0.187519 10 C -0.088553 11 H 0.219508 12 H 0.219514 13 C 0.354129 14 N -0.394476 15 C -0.194360 16 H 0.185339 17 H 0.185335 18 H 0.189831 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411142 2 C 0.367435 6 C 0.367440 10 C 0.350468 13 C 0.354129 14 N -0.394476 15 C 0.366145 APT charges: 1 1 N -0.362142 2 C 0.163519 3 H 0.053177 4 H 0.072381 5 H 0.059282 6 C 0.163508 7 H 0.072387 8 H 0.053180 9 H 0.059282 10 C 0.364596 11 H 0.057251 12 H 0.057246 13 C -0.058209 14 N -0.117224 15 C 0.196363 16 H 0.054112 17 H 0.054112 18 H 0.057179 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362142 2 C 0.348359 6 C 0.348357 10 C 0.479093 13 C -0.058209 14 N -0.117224 15 C 0.361767 Electronic spatial extent (au): = 802.1965 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6750 Y= 1.0107 Z= -0.0001 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8540 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7799 XY= -1.8540 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0478 YYY= 1.2374 ZZZ= 0.0018 XYY= 5.5356 XXY= 5.1571 XXZ= -0.0014 XZZ= 5.7465 YZZ= -0.9987 YYZ= -0.0007 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2064 YYYY= -189.5963 ZZZZ= -178.0679 XXXY= -9.8141 XXXZ= 0.0010 YYYX= -3.1015 YYYZ= 0.0044 ZZZX= -0.0009 ZZZY= -0.0028 XXYY= -126.8871 XXZZ= -134.7293 YYZZ= -55.9456 XXYZ= -0.0035 YYXZ= 0.0008 ZZXY= -0.0602 N-N= 3.159064724063D+02 E-N=-1.330071840948D+03 KE= 3.033942599201D+02 Exact polarizability: 70.474 4.181 54.502 -0.002 0.000 52.337 Approx polarizability: 102.543 12.618 79.842 -0.005 -0.002 72.362 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 --- -1.3681 0.0009 0.0010 0.0011 7.1300 9.8394 Low frequencies --- 91.8234 154.0444 211.0433 Diagonal vibrational polarizability: 6.5994271 7.1863597 21.2056670 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 -- 91.8183 154.0443 211.0429 Red. masses -- 3.0526 5.3782 1.0734 Frc consts -- 0.0152 0.0752 0.0282 IR Inten -- 6.1567 8.5336 0.3900 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 0.37 0.01 0.05 -0.10 0.08 0.00 -0.28 0.05 0.01 4 1 0.10 0.10 0.24 -0.26 0.21 0.01 0.16 -0.23 -0.12 5 1 0.08 -0.07 -0.08 -0.29 -0.04 0.01 0.21 0.22 0.17 6 6 -0.15 -0.01 0.07 -0.19 0.08 -0.01 -0.02 -0.01 0.01 7 1 -0.10 -0.10 0.24 -0.26 0.21 -0.01 -0.16 0.23 -0.12 8 1 -0.37 -0.01 0.05 -0.10 0.08 0.00 0.28 -0.05 0.01 9 1 -0.08 0.07 -0.08 -0.29 -0.04 -0.01 -0.21 -0.22 0.17 10 6 0.00 0.00 0.19 0.04 0.17 0.00 0.00 0.00 0.02 11 1 0.04 0.16 0.31 0.07 0.16 0.00 -0.02 -0.01 0.00 12 1 -0.04 -0.16 0.31 0.07 0.16 0.00 0.02 0.01 0.00 13 6 0.00 0.00 -0.02 0.08 0.10 0.00 0.00 0.00 0.03 14 7 0.00 0.00 -0.26 0.30 -0.33 0.00 0.00 0.00 -0.04 15 6 0.00 0.00 -0.12 0.05 -0.13 0.00 0.00 0.00 -0.03 16 1 -0.06 -0.09 -0.19 0.15 -0.14 0.00 -0.17 0.26 0.14 17 1 0.06 0.09 -0.19 0.15 -0.14 0.00 0.17 -0.26 0.15 18 1 0.00 0.00 -0.10 -0.06 -0.26 0.00 0.00 0.00 -0.40 4 5 6 A A A Frequencies -- 284.0891 285.3737 327.7650 Red. masses -- 1.0428 1.0464 2.9794 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0878 0.0615 0.7256 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 -0.24 0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 -0.01 4 1 0.11 -0.20 -0.14 -0.15 0.31 0.22 0.02 0.12 0.10 5 1 0.15 0.16 0.11 -0.21 -0.25 -0.20 0.03 0.19 0.24 6 6 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.16 -0.08 7 1 -0.11 0.20 -0.14 -0.15 0.31 -0.22 0.02 0.12 -0.10 8 1 0.24 -0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 0.01 9 1 -0.15 -0.16 0.11 -0.21 -0.25 0.20 0.03 0.19 -0.24 10 6 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 11 1 -0.01 0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 12 1 0.01 -0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 13 6 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.02 -0.18 0.00 14 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 0.01 0.00 15 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.16 -0.17 0.00 16 1 0.18 -0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 17 1 -0.18 0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 18 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 -0.35 0.00 7 8 9 A A A Frequencies -- 352.1424 378.2581 416.7449 Red. masses -- 2.8545 2.6806 3.5577 Frc consts -- 0.2086 0.2260 0.3641 IR Inten -- 0.0356 0.0473 0.3628 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 0.20 -0.06 0.03 0.13 -0.01 -0.02 0.22 -0.03 0.00 4 1 0.28 -0.19 0.10 0.04 0.01 0.05 0.24 -0.16 0.13 5 1 0.31 0.09 -0.10 0.04 -0.02 -0.09 0.27 0.11 -0.16 6 6 -0.19 0.04 0.02 -0.05 0.00 -0.02 0.16 -0.01 0.01 7 1 -0.28 0.19 0.10 -0.04 -0.01 0.05 0.24 -0.16 -0.13 8 1 -0.20 0.06 0.03 -0.13 0.01 -0.02 0.22 -0.03 0.00 9 1 -0.31 -0.09 -0.10 -0.04 0.02 -0.09 0.27 0.11 0.16 10 6 0.00 0.00 -0.13 0.00 0.00 -0.10 -0.12 0.11 0.00 11 1 0.12 -0.09 -0.18 -0.22 -0.38 -0.41 -0.03 0.10 0.00 12 1 -0.12 0.09 -0.18 0.22 0.38 -0.41 -0.03 0.10 0.00 13 6 0.00 0.00 -0.20 0.00 0.00 0.31 -0.21 0.24 0.00 14 7 0.00 0.00 0.07 0.00 0.00 -0.16 -0.04 -0.11 0.00 15 6 0.00 0.00 0.16 0.00 0.00 0.08 0.01 -0.16 0.00 16 1 0.13 0.02 0.18 0.10 -0.01 0.07 0.15 -0.18 0.00 17 1 -0.13 -0.02 0.18 -0.10 0.01 0.07 0.15 -0.18 0.00 18 1 0.00 0.00 0.26 0.00 0.00 0.18 -0.13 -0.33 0.00 10 11 12 A A A Frequencies -- 435.4776 442.9672 570.7524 Red. masses -- 2.6563 2.2902 4.0964 Frc consts -- 0.2968 0.2648 0.7862 IR Inten -- 0.9273 0.0323 1.7445 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 0.08 0.29 0.01 0.05 0.28 -0.18 0.17 -0.05 -0.02 4 1 0.04 0.03 0.38 0.04 0.14 0.04 0.14 -0.13 0.09 5 1 0.06 0.08 0.30 0.03 0.16 0.01 0.15 0.16 -0.31 6 6 0.03 0.05 -0.18 -0.03 -0.15 -0.09 0.05 0.03 0.07 7 1 0.04 0.03 -0.38 -0.04 -0.14 0.04 0.14 -0.13 -0.09 8 1 0.08 0.29 -0.01 -0.05 -0.28 -0.18 0.17 -0.05 0.02 9 1 0.06 0.08 -0.30 -0.03 -0.16 0.01 0.15 0.16 0.31 10 6 0.06 -0.06 0.00 0.00 0.00 0.08 -0.02 0.11 0.00 11 1 0.14 -0.07 0.01 -0.05 0.25 0.25 -0.11 0.11 -0.02 12 1 0.14 -0.07 -0.01 0.05 -0.25 0.25 -0.11 0.11 0.02 13 6 0.02 0.08 0.00 0.00 0.00 0.03 0.24 -0.22 0.00 14 7 0.07 0.01 0.00 0.00 0.00 0.00 0.09 0.12 0.00 15 6 -0.17 -0.02 0.00 0.00 0.00 0.14 -0.22 -0.15 0.00 16 1 -0.26 0.00 0.01 0.20 0.14 0.26 -0.10 -0.16 0.00 17 1 -0.26 0.00 -0.01 -0.20 -0.14 0.26 -0.10 -0.16 0.00 18 1 -0.06 0.11 0.00 0.00 0.00 0.24 -0.32 -0.26 0.00 13 14 15 A A A Frequencies -- 745.7289 895.5059 911.6099 Red. masses -- 4.2053 3.2327 2.6643 Frc consts -- 1.3779 1.5274 1.3045 IR Inten -- 0.2517 28.0055 19.5244 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 -0.02 0.18 -0.25 -0.09 0.10 -0.10 -0.03 -0.07 0.01 4 1 0.00 0.19 -0.23 -0.05 0.20 -0.21 0.02 0.11 -0.21 5 1 -0.03 0.11 -0.12 -0.08 -0.16 0.27 -0.03 0.07 -0.16 6 6 0.01 0.16 0.23 0.05 0.01 0.05 -0.01 -0.13 -0.14 7 1 0.00 0.19 0.23 -0.05 0.20 0.21 -0.02 -0.11 -0.21 8 1 -0.02 0.18 0.25 -0.09 0.10 0.10 0.03 0.07 0.01 9 1 -0.03 0.11 0.12 -0.08 -0.16 -0.27 0.03 -0.07 -0.16 10 6 0.14 -0.27 0.00 -0.06 0.25 0.00 0.00 0.00 0.14 11 1 0.21 -0.25 0.03 0.00 0.19 -0.04 0.09 -0.46 -0.17 12 1 0.21 -0.25 -0.03 0.00 0.19 0.04 -0.09 0.46 -0.17 13 6 -0.06 0.10 0.00 -0.02 -0.07 0.00 0.00 0.00 -0.07 14 7 0.00 -0.03 0.00 -0.07 -0.02 0.00 0.00 0.00 0.01 15 6 -0.13 -0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 0.05 16 1 -0.13 -0.09 0.00 -0.32 -0.07 0.03 -0.23 -0.15 -0.07 17 1 -0.13 -0.09 0.00 -0.32 -0.07 -0.03 0.23 0.15 -0.07 18 1 -0.13 -0.08 0.00 0.17 0.22 0.00 0.00 0.00 -0.08 16 17 18 A A A Frequencies -- 963.2180 990.3600 1008.2362 Red. masses -- 2.8931 2.9508 1.5833 Frc consts -- 1.5815 1.7052 0.9483 IR Inten -- 14.4642 20.3172 2.1610 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 -0.09 -0.26 0.30 0.10 0.05 -0.06 -0.06 0.18 -0.15 4 1 -0.03 0.10 -0.28 0.05 -0.15 0.21 -0.06 0.09 0.05 5 1 -0.06 -0.12 -0.02 0.09 0.16 -0.16 -0.03 -0.12 0.28 6 6 0.03 -0.02 -0.12 -0.04 0.01 0.02 -0.02 0.06 0.02 7 1 -0.03 0.10 0.28 0.05 -0.15 -0.21 0.06 -0.09 0.05 8 1 -0.09 -0.26 -0.30 0.10 0.05 0.06 0.06 -0.18 -0.15 9 1 -0.06 -0.12 0.02 0.09 0.16 0.16 0.03 0.12 0.28 10 6 0.17 -0.04 0.00 0.28 0.16 0.00 0.00 0.00 0.16 11 1 0.16 0.01 0.03 0.47 0.12 0.00 -0.12 -0.45 -0.17 12 1 0.16 0.01 -0.03 0.47 0.12 0.00 0.12 0.45 -0.17 13 6 -0.06 0.00 0.00 -0.07 -0.10 0.00 0.00 0.00 -0.08 14 7 -0.07 -0.04 0.00 -0.16 -0.08 0.00 0.00 0.00 0.01 15 6 -0.18 -0.04 0.00 0.06 0.02 0.00 0.00 0.00 -0.04 16 1 0.11 -0.07 0.00 -0.09 0.05 0.01 0.19 0.13 0.06 17 1 0.11 -0.07 0.00 -0.09 0.05 -0.01 -0.19 -0.13 0.06 18 1 -0.38 -0.26 0.00 0.18 0.15 0.00 0.00 0.00 0.11 19 20 21 A A A Frequencies -- 1077.7411 1139.6243 1139.7647 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0154 IR Inten -- 0.0080 0.1503 1.0239 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 -0.11 -0.26 0.27 -0.16 0.14 -0.13 0.07 -0.18 0.19 4 1 0.00 0.12 -0.36 -0.08 0.26 -0.16 0.05 -0.11 -0.04 5 1 -0.10 -0.11 -0.09 -0.09 -0.25 0.38 0.03 0.12 -0.27 6 6 -0.04 -0.05 0.04 -0.08 0.03 -0.03 -0.03 0.04 -0.04 7 1 0.00 -0.12 -0.36 0.08 -0.26 -0.16 0.05 -0.11 0.04 8 1 0.11 0.26 0.27 0.17 -0.14 -0.13 0.07 -0.17 -0.19 9 1 0.10 0.11 -0.09 0.09 0.25 0.39 0.03 0.12 0.26 10 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 11 1 0.00 0.01 0.00 0.28 0.11 0.05 -0.13 -0.01 0.01 12 1 0.00 -0.01 0.00 -0.28 -0.11 0.05 -0.13 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.02 0.00 14 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 15 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.04 -0.11 0.00 16 1 0.30 0.23 0.10 -0.07 -0.05 -0.02 -0.36 0.03 0.08 17 1 -0.30 -0.23 0.10 0.07 0.05 -0.02 -0.36 0.03 -0.08 18 1 0.00 0.00 0.18 0.00 0.00 -0.04 0.45 0.35 0.00 22 23 24 A A A Frequencies -- 1221.9747 1259.4137 1295.7781 Red. masses -- 1.2965 1.8141 1.9426 Frc consts -- 1.1406 1.6953 1.9218 IR Inten -- 0.0168 1.1225 0.3133 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 0.09 0.08 -0.11 0.16 0.27 -0.32 0.24 -0.13 0.12 4 1 0.01 -0.11 0.20 -0.06 -0.09 0.35 0.10 -0.28 0.08 5 1 0.06 0.12 -0.02 0.17 0.17 0.13 0.05 0.23 -0.29 6 6 0.05 0.01 -0.04 -0.06 -0.09 0.03 -0.09 0.05 -0.01 7 1 -0.01 0.11 0.20 -0.06 -0.09 -0.35 0.10 -0.28 -0.08 8 1 -0.09 -0.08 -0.11 0.16 0.27 0.32 0.24 -0.13 -0.12 9 1 -0.06 -0.12 -0.02 0.17 0.17 -0.13 0.05 0.23 0.28 10 6 0.00 0.00 -0.01 0.05 -0.04 0.00 -0.04 0.03 0.00 11 1 0.48 -0.06 0.02 -0.23 0.06 0.02 0.03 -0.04 -0.04 12 1 -0.48 0.06 0.02 -0.23 0.06 -0.02 0.03 -0.04 0.04 13 6 0.00 0.00 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 14 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.10 -0.04 -0.04 0.00 -0.07 0.07 0.00 16 1 0.28 0.24 0.08 -0.02 0.01 0.03 0.26 -0.09 -0.09 17 1 -0.28 -0.24 0.08 -0.02 0.01 -0.03 0.26 -0.08 0.09 18 1 0.00 0.00 0.19 0.02 0.04 0.00 -0.28 -0.17 0.00 25 26 27 A A A Frequencies -- 1332.9727 1395.0677 1453.8419 Red. masses -- 1.4942 1.3784 1.1411 Frc consts -- 1.5642 1.5806 1.4211 IR Inten -- 3.3797 7.8097 8.3795 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 -0.01 0.04 -0.09 0.04 -0.01 -0.01 -0.02 -0.33 0.23 4 1 -0.03 0.05 0.14 -0.01 -0.01 0.08 0.13 -0.20 0.33 5 1 0.03 0.01 0.16 0.03 0.04 0.07 -0.15 -0.16 0.33 6 6 -0.01 0.01 -0.06 -0.01 -0.01 0.01 0.00 -0.05 -0.05 7 1 0.03 -0.05 0.14 -0.01 -0.01 -0.07 -0.13 0.20 0.33 8 1 0.01 -0.04 -0.09 0.04 -0.01 0.01 0.02 0.33 0.23 9 1 -0.03 -0.01 0.16 0.03 0.04 -0.07 0.15 0.16 0.33 10 6 0.00 0.00 -0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 11 1 -0.56 0.20 0.02 0.63 -0.18 -0.01 0.03 -0.02 0.00 12 1 0.56 -0.20 0.02 0.63 -0.18 0.01 -0.03 0.02 0.00 13 6 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.00 0.00 0.01 16 1 0.10 0.17 0.06 0.06 0.08 0.08 0.00 -0.02 -0.01 17 1 -0.10 -0.17 0.06 0.06 0.08 -0.08 0.00 0.02 -0.01 18 1 0.00 0.00 0.23 0.15 0.14 0.00 0.00 0.00 -0.04 28 29 30 A A A Frequencies -- 1454.6992 1475.5063 1484.5813 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4262 1.4005 1.3539 IR Inten -- 8.3499 2.7459 0.2257 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 0.02 -0.20 0.13 -0.11 0.08 -0.05 0.28 -0.18 0.09 4 1 0.07 -0.11 0.23 0.00 0.01 0.03 -0.12 0.18 -0.13 5 1 -0.06 -0.06 0.23 -0.01 -0.02 -0.15 0.21 0.25 0.26 6 6 0.00 0.02 0.04 0.01 0.00 -0.01 0.02 0.02 -0.02 7 1 0.06 -0.11 -0.23 0.00 0.01 -0.03 0.12 -0.18 -0.13 8 1 0.02 -0.20 -0.12 -0.11 0.08 0.05 -0.28 0.18 0.09 9 1 -0.06 -0.06 -0.23 -0.01 -0.02 0.15 -0.21 -0.25 0.26 10 6 -0.01 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 11 1 0.06 -0.05 -0.03 0.15 0.46 0.38 -0.01 0.00 0.00 12 1 0.05 -0.05 0.03 0.15 0.46 -0.38 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.07 0.04 0.00 0.01 0.03 0.00 0.00 0.00 0.03 16 1 -0.42 -0.12 -0.12 -0.07 -0.21 -0.16 0.24 -0.10 -0.03 17 1 -0.42 -0.12 0.12 -0.07 -0.21 0.16 -0.24 0.10 -0.03 18 1 -0.28 -0.35 0.00 0.01 0.02 0.00 0.00 0.00 -0.38 31 32 33 A A A Frequencies -- 1495.2030 1495.9007 1502.5449 Red. masses -- 1.0604 1.0398 1.1344 Frc consts -- 1.3968 1.3709 1.5089 IR Inten -- 3.4077 0.3102 2.5560 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 0.19 0.17 -0.12 -0.41 -0.09 0.08 0.03 0.14 -0.09 4 1 0.06 -0.12 -0.26 -0.15 0.27 0.33 -0.17 0.26 -0.22 5 1 -0.04 -0.04 -0.03 0.11 0.11 -0.21 0.21 0.22 -0.19 6 6 -0.01 0.00 -0.03 -0.03 0.02 -0.01 0.00 -0.04 -0.04 7 1 0.06 -0.12 0.26 0.15 -0.27 0.34 -0.17 0.26 0.22 8 1 0.19 0.17 0.12 0.41 0.09 0.09 0.03 0.14 0.09 9 1 -0.04 -0.04 0.04 -0.11 -0.11 -0.21 0.21 0.22 0.19 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 11 1 0.05 0.12 0.09 0.02 -0.01 0.00 0.06 -0.18 -0.13 12 1 0.05 0.12 -0.09 -0.02 0.01 0.00 0.06 -0.18 0.13 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 -0.02 0.00 0.00 0.00 0.01 0.05 0.04 0.00 16 1 -0.17 0.35 0.24 0.13 -0.05 -0.02 -0.23 -0.20 -0.17 17 1 -0.17 0.35 -0.24 -0.13 0.05 -0.02 -0.23 -0.20 0.18 18 1 -0.26 -0.33 0.00 0.00 0.00 -0.20 -0.11 -0.15 0.00 34 35 36 A A A Frequencies -- 1518.9996 1520.3435 1532.5414 Red. masses -- 1.0526 1.0569 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4785 46.6998 60.7372 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 -0.04 0.17 -0.11 -0.31 0.24 -0.13 -0.30 -0.13 0.11 4 1 0.12 -0.20 -0.02 0.11 -0.18 0.15 -0.14 0.25 0.27 5 1 -0.17 -0.19 -0.10 -0.20 -0.24 -0.33 0.14 0.15 -0.16 6 6 0.00 -0.02 0.01 0.02 0.00 -0.02 0.01 -0.01 0.02 7 1 -0.12 0.20 -0.02 0.11 -0.18 -0.15 -0.14 0.25 -0.27 8 1 0.04 -0.17 -0.11 -0.31 0.24 0.13 -0.30 -0.13 -0.11 9 1 0.17 0.19 -0.10 -0.20 -0.24 0.33 0.14 0.15 0.16 10 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 11 1 -0.06 0.02 0.00 0.01 -0.18 -0.13 0.00 0.06 0.04 12 1 0.06 -0.02 0.00 0.01 -0.18 0.13 0.00 0.06 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.03 0.00 0.00 0.00 0.01 -0.02 0.00 16 1 0.39 -0.12 -0.04 -0.06 -0.02 -0.02 -0.01 0.28 0.20 17 1 -0.39 0.12 -0.04 -0.06 -0.02 0.02 -0.01 0.28 -0.20 18 1 0.00 0.00 -0.55 -0.04 -0.05 0.00 -0.15 -0.18 0.00 37 38 39 A A A Frequencies -- 2384.6031 3086.8271 3089.0675 Red. masses -- 12.6092 1.0427 1.0423 Frc consts -- 42.2446 5.8538 5.8600 IR Inten -- 7.6437 0.7239 0.0832 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 0.00 0.03 0.04 0.02 0.16 0.21 4 1 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.19 -0.11 0.00 5 1 0.00 0.00 0.00 0.04 -0.03 0.00 0.18 -0.15 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 7 1 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.19 -0.11 0.00 8 1 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 0.15 -0.21 9 1 0.00 0.00 0.00 0.04 -0.03 0.00 0.17 -0.15 0.01 10 6 -0.09 -0.05 0.00 -0.01 -0.04 0.00 0.01 0.04 0.00 11 1 -0.04 -0.04 -0.01 0.05 0.25 -0.38 -0.05 -0.26 0.38 12 1 -0.04 -0.04 0.01 0.05 0.26 0.38 -0.05 -0.26 -0.38 13 6 0.71 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 -0.52 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.03 0.02 0.00 0.02 0.01 0.00 16 1 0.00 0.00 0.00 -0.01 -0.25 0.37 -0.01 -0.16 0.23 17 1 0.00 0.00 0.00 -0.01 -0.25 -0.37 -0.01 -0.16 -0.23 18 1 0.00 0.00 0.00 -0.30 0.27 0.00 -0.20 0.18 0.00 40 41 42 A A A Frequencies -- 3089.6702 3096.1696 3144.1397 Red. masses -- 1.0302 1.0359 1.1090 Frc consts -- 5.7940 5.8506 6.4592 IR Inten -- 0.4447 0.3140 2.1379 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 0.03 0.26 0.34 -0.02 -0.21 -0.28 0.00 0.01 0.01 4 1 -0.34 -0.19 -0.01 0.28 0.16 0.00 0.01 0.01 0.00 5 1 0.31 -0.26 -0.01 -0.24 0.20 0.01 -0.01 0.01 0.00 6 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 7 1 0.34 0.19 -0.01 0.28 0.16 0.00 -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 1 -0.31 0.26 -0.01 -0.24 0.20 -0.01 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.10 11 1 0.00 0.01 -0.01 -0.03 -0.15 0.21 0.08 0.40 -0.57 12 1 0.00 0.00 -0.01 -0.03 -0.15 -0.21 -0.08 -0.40 -0.57 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 -0.01 -0.15 0.22 0.00 -0.02 0.02 17 1 0.00 0.00 -0.01 -0.01 -0.15 -0.22 0.00 0.02 0.02 18 1 0.00 0.00 0.00 -0.18 0.17 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.7942 3191.7726 3192.3252 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6461 6.6616 6.6599 IR Inten -- 0.0076 0.0759 0.1563 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 0.02 0.17 0.22 0.03 0.23 0.31 -0.03 -0.28 -0.37 4 1 0.10 0.05 0.00 0.10 0.05 0.00 -0.12 -0.06 0.00 5 1 -0.16 0.13 0.00 -0.25 0.20 0.01 0.28 -0.23 -0.01 6 6 0.00 0.03 -0.02 0.01 -0.04 0.03 0.01 -0.05 0.03 7 1 -0.10 -0.05 0.00 0.10 0.05 0.00 0.11 0.06 0.00 8 1 -0.02 -0.17 0.22 0.03 0.24 -0.32 0.03 0.27 -0.37 9 1 0.16 -0.13 0.00 -0.26 0.21 -0.01 -0.28 0.23 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.08 -0.03 0.05 0.00 0.00 0.00 0.05 16 1 0.02 0.34 -0.49 -0.01 -0.13 0.21 0.01 0.21 -0.30 17 1 -0.02 -0.35 -0.49 -0.01 -0.14 -0.21 -0.01 -0.21 -0.30 18 1 0.00 0.00 0.01 0.41 -0.38 0.00 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 3196.0327 3197.2624 3201.2150 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6730 6.6848 6.6975 IR Inten -- 0.0382 0.0016 0.3447 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 -0.02 -0.22 -0.30 0.00 0.08 0.11 -0.01 0.03 0.04 4 1 -0.23 -0.12 0.00 0.49 0.28 0.01 0.45 0.25 0.01 5 1 0.14 -0.11 0.00 0.31 -0.26 -0.02 0.34 -0.29 -0.02 6 6 0.01 0.04 -0.03 0.07 0.01 -0.01 -0.07 0.00 0.00 7 1 -0.23 -0.12 0.00 -0.49 -0.27 0.01 0.45 0.26 -0.01 8 1 -0.02 -0.22 0.30 0.00 -0.08 0.11 -0.01 0.03 -0.04 9 1 0.14 -0.11 0.00 -0.30 0.26 -0.02 0.34 -0.29 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 16 1 -0.01 -0.15 0.23 0.00 -0.02 0.03 0.00 -0.04 0.06 17 1 -0.01 -0.15 -0.23 0.00 0.02 0.02 0.00 -0.04 -0.06 18 1 0.44 -0.40 0.00 0.00 0.00 0.00 0.13 -0.12 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.154151027.493521037.37854 X 1.00000 0.00313 0.00000 Y -0.00313 1.00000 0.00006 Z 0.00000 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47655 1.75645 1.73971 Zero-point vibrational energy 426585.4 (Joules/Mol) 101.95636 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.11 221.64 303.64 408.74 410.59 (Kelvin) 471.58 506.65 544.23 599.60 626.55 637.33 821.18 1072.94 1288.43 1311.60 1385.85 1424.91 1450.63 1550.63 1639.66 1639.87 1758.15 1812.01 1864.33 1917.85 2007.19 2091.75 2092.99 2122.92 2135.98 2151.26 2152.26 2161.82 2185.50 2187.43 2204.98 3430.91 4441.25 4444.47 4445.34 4454.69 4523.71 4587.96 4592.24 4593.04 4598.37 4600.14 4605.83 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= 0.130633 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= -306.263131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.277 86.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.344 24.315 19.090 Vibration 1 0.602 1.955 3.621 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.035 Vibration 4 0.682 1.703 1.509 Vibration 5 0.683 1.701 1.501 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.516 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 0.818458D-60 -60.087004 -138.355439 Total V=0 0.444058D+15 14.647440 33.726976 Vib (Bot) 0.899584D-73 -73.045958 -168.194535 Vib (Bot) 1 0.223854D+01 0.349966 0.805826 Vib (Bot) 2 0.131475D+01 0.118842 0.273644 Vib (Bot) 3 0.940724D+00 -0.026538 -0.061105 Vib (Bot) 4 0.675298D+00 -0.170505 -0.392602 Vib (Bot) 5 0.671795D+00 -0.172763 -0.397802 Vib (Bot) 6 0.570843D+00 -0.243483 -0.560641 Vib (Bot) 7 0.523205D+00 -0.281328 -0.647783 Vib (Bot) 8 0.478577D+00 -0.320049 -0.736939 Vib (Bot) 9 0.422381D+00 -0.374295 -0.861847 Vib (Bot) 10 0.398394D+00 -0.399687 -0.920314 Vib (Bot) 11 0.389334D+00 -0.409678 -0.943318 Vib (Bot) 12 0.269453D+00 -0.569517 -1.311361 Vib (V=0) 0.488073D+02 1.688485 3.887880 Vib (V=0) 1 0.279370D+01 0.446181 1.027369 Vib (V=0) 2 0.190661D+01 0.280263 0.645328 Vib (V=0) 3 0.156535D+01 0.194610 0.448107 Vib (V=0) 4 0.134025D+01 0.127187 0.292859 Vib (V=0) 5 0.133744D+01 0.126275 0.290759 Vib (V=0) 6 0.125886D+01 0.099976 0.230203 Vib (V=0) 7 0.122370D+01 0.087675 0.201880 Vib (V=0) 8 0.119212D+01 0.076321 0.175737 Vib (V=0) 9 0.115453D+01 0.062404 0.143691 Vib (V=0) 10 0.113931D+01 0.056642 0.130423 Vib (V=0) 11 0.113370D+01 0.054500 0.125490 Vib (V=0) 12 0.106798D+01 0.028564 0.065772 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234661D+06 5.370440 12.365895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000017569 -0.000048636 0.000003931 2 6 -0.000002326 0.000007502 -0.000011042 3 1 0.000000095 -0.000002614 -0.000003309 4 1 0.000004904 0.000002272 0.000001679 5 1 -0.000003203 0.000000517 -0.000000083 6 6 -0.000000978 0.000015194 0.000007805 7 1 0.000004039 -0.000001608 0.000000142 8 1 -0.000000585 -0.000003684 0.000003923 9 1 -0.000002853 -0.000001207 -0.000003019 10 6 -0.000016340 0.000062128 -0.000006023 11 1 0.000001459 -0.000011319 0.000002462 12 1 -0.000000775 -0.000009593 -0.000006778 13 6 -0.000006179 -0.000017719 0.000013359 14 7 0.000003715 0.000007579 -0.000006007 15 6 0.000001625 0.000008006 0.000003916 16 1 0.000000723 -0.000003751 0.000003892 17 1 0.000001304 -0.000004875 -0.000004221 18 1 -0.000002193 0.000001807 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062128 RMS 0.000012570 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 0.02435 Eigenvalues --- 0.02927 0.05335 0.06356 0.06418 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08655 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 0.39731 0.42180 0.42481 Eigenvalues --- 0.55560 0.62374 0.65412 0.65716 0.76038 Eigenvalues --- 0.77865 0.83232 0.87283 0.90307 0.91542 Eigenvalues --- 0.93380 0.93987 2.74565 Angle between quadratic step and forces= 78.47 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000002 0.000036 0.000000 0.000011 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.26022 0.00002 0.00000 0.00004 0.00003 1.26025 Y1 -0.03488 -0.00005 0.00000 -0.00007 -0.00006 -0.03494 Z1 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 X2 1.10751 0.00000 0.00000 -0.00009 -0.00006 1.10744 Y2 -1.67537 0.00001 0.00000 -0.00001 0.00000 -1.67537 Z2 2.33892 -0.00001 0.00000 -0.00008 -0.00005 2.33886 X3 1.24052 0.00000 0.00000 -0.00001 0.00003 1.24056 Y3 -0.47180 0.00000 0.00000 -0.00004 -0.00004 -0.47184 Z3 4.00628 0.00000 0.00000 -0.00007 -0.00005 4.00624 X4 -0.68460 0.00000 0.00000 -0.00012 -0.00009 -0.68470 Y4 -2.68954 0.00000 0.00000 0.00008 0.00008 -2.68946 Z4 2.33169 0.00000 0.00000 -0.00004 0.00000 2.33170 X5 2.67917 0.00000 0.00000 -0.00018 -0.00016 2.67902 Y5 -3.00540 0.00000 0.00000 -0.00011 -0.00011 -3.00551 Z5 2.29900 0.00000 0.00000 -0.00006 -0.00005 2.29894 X6 1.10716 0.00000 0.00000 0.00009 0.00006 1.10722 Y6 -1.67672 0.00002 0.00000 0.00006 0.00007 -1.67665 Z6 -2.33794 0.00001 0.00000 -0.00001 0.00001 -2.33793 X7 -0.68510 0.00000 0.00000 0.00020 0.00017 -0.68492 Y7 -2.69061 0.00000 0.00000 -0.00012 -0.00012 -2.69073 Z7 -2.33007 0.00000 0.00000 -0.00001 0.00004 -2.33003 X8 1.24028 0.00000 0.00000 -0.00007 -0.00011 1.24017 Y8 -0.47413 0.00000 0.00000 0.00010 0.00010 -0.47403 Z8 -4.00601 0.00000 0.00000 0.00002 0.00004 -4.00597 X9 2.67866 0.00000 0.00000 0.00016 0.00014 2.67880 Y9 -3.00691 0.00000 0.00000 0.00014 0.00014 -3.00677 Z9 -2.29725 0.00000 0.00000 -0.00018 -0.00018 -2.29743 X10 -0.88502 -0.00002 0.00000 -0.00006 -0.00006 -0.88508 Y10 1.89305 0.00006 0.00000 0.00012 0.00012 1.89317 Z10 -0.00026 -0.00001 0.00000 -0.00020 -0.00015 -0.00041 X11 -0.66867 0.00000 0.00000 -0.00015 -0.00017 -0.66885 Y11 3.07745 -0.00001 0.00000 -0.00039 -0.00039 3.07706 Z11 -1.67979 0.00000 0.00000 -0.00053 -0.00049 -1.68028 X12 -0.66883 0.00000 0.00000 0.00012 0.00014 -0.66869 Y12 3.07760 -0.00001 0.00000 0.00036 0.00036 3.07797 Z12 1.67919 -0.00001 0.00000 -0.00044 -0.00039 1.67880 X13 -3.35766 -0.00001 0.00000 0.00000 0.00000 -3.35766 Y13 0.66959 -0.00002 0.00000 -0.00006 -0.00005 0.66954 Z13 -0.00029 0.00001 0.00000 0.00025 0.00032 0.00003 X14 -5.30167 0.00000 0.00000 -0.00002 -0.00002 -5.30170 Y14 -0.34176 0.00001 0.00000 0.00001 0.00001 -0.34175 Z14 0.00008 -0.00001 0.00000 0.00022 0.00031 0.00039 X15 3.73186 0.00000 0.00000 0.00002 0.00002 3.73188 Y15 1.39708 0.00001 0.00000 -0.00002 -0.00002 1.39706 Z15 -0.00063 0.00000 0.00000 0.00014 0.00014 -0.00050 X16 3.83019 0.00000 0.00000 0.00001 -0.00001 3.83018 Y16 2.56942 0.00000 0.00000 0.00016 0.00016 2.56958 Z16 -1.69230 0.00000 0.00000 0.00028 0.00028 -1.69203 X17 3.83028 0.00000 0.00000 0.00004 0.00005 3.83034 Y17 2.57076 0.00000 0.00000 -0.00025 -0.00025 2.57052 Z17 1.69011 0.00000 0.00000 0.00027 0.00027 1.69038 X18 5.27524 0.00000 0.00000 0.00003 0.00003 5.27527 Y18 0.03381 0.00000 0.00000 0.00000 0.00000 0.03382 Z18 -0.00013 0.00000 0.00000 -0.00004 -0.00006 -0.00020 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.128933D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|YR C12|23-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine||NMe3CH2CN Frequency||1,1|N,0.666879,-0.018457,0.|C,0.5 86067,-0.886567,1.237702|H,0.656457,-0.249664,2.120034|H,-0.362277,-1. 423243,1.233878|H,1.417758,-1.59039,1.216577|C,0.585882,-0.88728,-1.23 7183|H,-0.362537,-1.42381,-1.233021|H,0.656329,-0.250899,-2.11989|H,1. 417486,-1.59119,-1.215654|C,-0.468333,1.001759,-0.000138|H,-0.353847,1 .628517,-0.888908|H,-0.353931,1.628598,0.88859|C,-1.776798,0.354331,-0 .000154|N,-2.805525,-0.180852,0.000041|C,1.974816,0.739304,-0.000336|H ,2.026848,1.359681,-0.895529|H,2.026899,1.360389,0.894366|H,2.791537,0 .017894,-0.00007||Version=EM64W-G09RevD.01|State=1-A|HF=-306.3937638|R MSD=5.254e-009|RMSF=1.257e-005|ZeroPoint=0.1624778|Thermal=0.1707096|D ipole=2.2327248,0.3976422,-0.0000365|DipoleDeriv=-0.3806153,-0.0884893 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cpu time: 0 days 1 hours 3 minutes 10.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 17:30:32 2014.