Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1448. 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 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_N(CH3)3(CH2CN)+_FREQ_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------- N(CH3)3 (CH2CN)+ Frequency 631G B3LYP ------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.6669 -0.01849 0. C 0.586 -0.88691 -1.23742 H -0.36235 -1.42357 -1.23343 H 0.65637 -0.25027 -2.11994 H 1.41766 -1.59076 -1.21615 C 0.586 -0.88691 1.23743 H 0.65637 -0.25027 2.11994 H -0.36235 -1.42357 1.23343 H 1.41766 -1.59076 1.21615 C 1.97482 0.73932 0. H 2.02686 1.36004 -0.89495 H 2.02686 1.36004 0.89494 H 2.79156 0.01794 0. C -0.46838 1.00181 0. H -0.35392 1.62854 0.88877 H -0.35392 1.62853 -0.88878 C -1.7768 0.35428 0. N -2.80555 -0.18086 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 -1.237424 3 1 0 -0.362349 -1.423570 -1.233431 4 1 0 0.656366 -0.250269 -2.119939 5 1 0 1.417659 -1.590759 -1.216151 6 6 0 0.585995 -0.886909 1.237426 7 1 0 0.656367 -0.250265 2.119939 8 1 0 -0.362349 -1.423568 1.233434 9 1 0 1.417660 -1.590756 1.216154 10 6 0 1.974815 0.739319 -0.000001 11 1 0 2.026859 1.360039 -0.894946 12 1 0 2.026859 1.360040 0.894943 13 1 0 2.791557 0.017938 0.000000 14 6 0 -0.468376 1.001808 -0.000001 15 1 0 -0.353917 1.628535 0.888772 16 1 0 -0.353917 1.628534 -0.888775 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513908 0.000000 3 H 2.134233 1.089667 0.000000 4 H 2.132598 1.090458 1.788942 0.000000 5 H 2.124780 1.089733 1.787926 1.786984 0.000000 6 C 1.513908 2.474850 2.700462 3.417918 2.684606 7 H 2.132597 3.417917 3.695878 4.239878 3.675049 8 H 2.134234 2.700462 2.466865 3.695879 3.032631 9 H 2.124780 2.684606 3.032631 3.675050 2.432305 10 C 1.511594 2.470762 3.414934 2.685466 2.686765 11 H 2.133251 2.691128 3.683933 2.443758 3.030100 12 H 2.133251 3.416412 4.241082 3.682507 3.679002 13 H 2.124969 2.685978 3.680546 3.020781 2.440190 14 C 1.526388 2.492023 2.723059 2.706821 3.428929 15 H 2.131825 3.425145 3.717413 3.688213 4.234742 16 H 2.131825 2.707851 3.071514 2.462994 3.689106 17 C 2.471972 2.941869 2.585109 3.283281 3.932784 18 N 3.476245 3.678630 3.005815 4.060028 4.615447 6 7 8 9 10 6 C 0.000000 7 H 1.090457 0.000000 8 H 1.089667 1.788942 0.000000 9 H 1.089734 1.786984 1.787927 0.000000 10 C 2.470762 2.685466 3.414934 2.686765 0.000000 11 H 3.416413 3.682507 4.241083 3.679002 1.090380 12 H 2.691127 2.443756 3.683933 3.030099 1.090380 13 H 2.685977 3.020780 3.680546 2.440188 1.089705 14 C 2.492022 2.706821 2.723059 3.428929 2.457251 15 H 2.707850 2.462993 3.071514 3.689105 2.646434 16 H 3.425145 3.688214 3.717414 4.234742 2.646434 17 C 2.941868 3.283281 2.585109 3.932784 3.771325 18 N 3.678630 4.060029 3.005816 4.615448 4.868123 11 12 13 14 15 11 H 0.000000 12 H 1.789889 0.000000 13 H 1.785196 1.785196 0.000000 14 C 2.674968 2.674968 3.405167 0.000000 15 H 2.986944 2.395876 3.643891 1.093529 0.000000 16 H 2.395876 2.986944 3.643892 1.093529 1.777547 17 C 4.034888 4.034888 4.580725 1.459888 2.106714 18 N 5.150483 5.150482 5.600637 2.619367 3.174007 16 17 18 16 H 0.000000 17 C 2.106715 0.000000 18 N 3.174007 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666900 -0.018491 0.000000 2 6 0 0.585995 -0.886912 -1.237424 3 1 0 -0.362349 -1.423570 -1.233431 4 1 0 0.656366 -0.250269 -2.119939 5 1 0 1.417659 -1.590759 -1.216151 6 6 0 0.585995 -0.886909 1.237426 7 1 0 0.656367 -0.250265 2.119939 8 1 0 -0.362349 -1.423568 1.233434 9 1 0 1.417660 -1.590756 1.216154 10 6 0 1.974815 0.739319 -0.000001 11 1 0 2.026859 1.360039 -0.894946 12 1 0 2.026859 1.360040 0.894943 13 1 0 2.791557 0.017938 0.000000 14 6 0 -0.468376 1.001808 -0.000001 15 1 0 -0.353917 1.628535 0.888772 16 1 0 -0.353917 1.628534 -0.888775 17 6 0 -1.776803 0.354281 0.000000 18 7 0 -2.805551 -0.180856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765803 1.7564339 1.7396885 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 315.9058598422 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393763832 A.U. after 15 cycles NFock= 15 Conv=0.53D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 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= 4.79D-13 1.57D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.57D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853251 0.229814 -0.027984 -0.029743 -0.028147 0.229814 2 C 0.229814 4.953240 0.387882 0.388589 0.389953 -0.044244 3 H -0.027984 0.387882 0.469173 -0.021642 -0.020524 -0.002683 4 H -0.029743 0.388589 -0.021642 0.497749 -0.022774 0.003663 5 H -0.028147 0.389953 -0.020524 -0.022774 0.490777 -0.003285 6 C 0.229814 -0.044244 -0.002683 0.003663 -0.003285 4.953241 7 H -0.029743 0.003663 0.000029 -0.000188 0.000030 0.388589 8 H -0.027984 -0.002683 0.002661 0.000029 -0.000364 0.387882 9 H -0.028147 -0.003285 -0.000364 0.000030 0.003275 0.389953 10 C 0.234965 -0.043510 0.003515 -0.002727 -0.002941 -0.043510 11 H -0.028731 -0.002931 0.000025 0.003106 -0.000404 0.003738 12 H -0.028731 0.003738 -0.000174 0.000011 0.000032 -0.002932 13 H -0.028042 -0.003011 -0.000007 -0.000379 0.002966 -0.003011 14 C 0.221243 -0.042348 -0.006126 -0.001305 0.003877 -0.042348 15 H -0.031022 0.003578 0.000103 0.000016 -0.000144 -0.002918 16 H -0.031022 -0.002918 -0.000257 0.003119 -0.000047 0.003578 17 C -0.037546 -0.005725 0.009685 -0.001204 0.000176 -0.005725 18 N -0.001096 -0.001584 0.002227 -0.000019 0.000025 -0.001584 7 8 9 10 11 12 1 N -0.029743 -0.027984 -0.028147 0.234965 -0.028731 -0.028731 2 C 0.003663 -0.002683 -0.003285 -0.043510 -0.002931 0.003738 3 H 0.000029 0.002661 -0.000364 0.003515 0.000025 -0.000174 4 H -0.000188 0.000029 0.000030 -0.002727 0.003106 0.000011 5 H 0.000030 -0.000364 0.003275 -0.002941 -0.000404 0.000032 6 C 0.388589 0.387882 0.389953 -0.043510 0.003738 -0.002932 7 H 0.497749 -0.021642 -0.022774 -0.002727 0.000011 0.003106 8 H -0.021642 0.469173 -0.020524 0.003515 -0.000174 0.000025 9 H -0.022774 -0.020524 0.490777 -0.002941 0.000032 -0.000404 10 C -0.002727 0.003515 -0.002941 4.926305 0.389359 0.389359 11 H 0.000011 -0.000174 0.000032 0.389359 0.495960 -0.023096 12 H 0.003106 0.000025 -0.000404 0.389359 -0.023096 0.495960 13 H -0.000379 -0.000007 0.002966 0.391931 -0.022245 -0.022245 14 C -0.001305 -0.006126 0.003877 -0.045880 -0.003098 -0.003098 15 H 0.003119 -0.000257 -0.000047 -0.002246 -0.000471 0.003455 16 H 0.000016 0.000103 -0.000144 -0.002246 0.003455 -0.000471 17 C -0.001204 0.009685 0.000176 0.004182 0.000126 0.000126 18 N -0.000019 0.002227 0.000025 -0.000043 0.000001 0.000001 13 14 15 16 17 18 1 N -0.028042 0.221243 -0.031022 -0.031022 -0.037546 -0.001096 2 C -0.003011 -0.042348 0.003578 -0.002918 -0.005725 -0.001584 3 H -0.000007 -0.006126 0.000103 -0.000257 0.009685 0.002227 4 H -0.000379 -0.001305 0.000016 0.003119 -0.001204 -0.000019 5 H 0.002966 0.003877 -0.000144 -0.000047 0.000176 0.000025 6 C -0.003011 -0.042348 -0.002918 0.003578 -0.005725 -0.001584 7 H -0.000379 -0.001305 0.003119 0.000016 -0.001204 -0.000019 8 H -0.000007 -0.006126 -0.000257 0.000103 0.009685 0.002227 9 H 0.002966 0.003877 -0.000047 -0.000144 0.000176 0.000025 10 C 0.391931 -0.045880 -0.002246 -0.002246 0.004182 -0.000043 11 H -0.022245 -0.003098 -0.000471 0.003455 0.000126 0.000001 12 H -0.022245 -0.003098 0.003455 -0.000471 0.000126 0.000001 13 H 0.488265 0.003615 -0.000018 -0.000018 -0.000216 0.000000 14 C 0.003615 5.056411 0.386243 0.386243 0.258834 -0.080165 15 H -0.000018 0.386243 0.471656 -0.020931 -0.029257 -0.000374 16 H -0.000018 0.386243 -0.020931 0.471655 -0.029257 -0.000374 17 C -0.000216 0.258834 -0.029257 -0.029257 4.680690 0.792323 18 N 0.000000 -0.080165 -0.000374 -0.000374 0.792323 6.682902 Mulliken charges: 1 1 N -0.411144 2 C -0.208218 3 H 0.204461 4 H 0.183667 5 H 0.187521 6 C -0.208218 7 H 0.183668 8 H 0.204461 9 H 0.187520 10 C -0.194360 11 H 0.185336 12 H 0.185336 13 H 0.189832 14 C -0.088546 15 H 0.219515 16 H 0.219515 17 C 0.354131 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411144 2 C 0.367430 6 C 0.367430 10 C 0.366143 14 C 0.350483 17 C 0.354131 18 N -0.394474 APT charges: 1 1 N -0.362117 2 C 0.163489 3 H 0.072382 4 H 0.053179 5 H 0.059283 6 C 0.163489 7 H 0.053179 8 H 0.072382 9 H 0.059283 10 C 0.196355 11 H 0.054113 12 H 0.054113 13 H 0.057176 14 C 0.364633 15 H 0.057253 16 H 0.057253 17 C -0.058236 18 N -0.117205 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362117 2 C 0.348332 6 C 0.348332 10 C 0.361756 14 C 0.479138 17 C -0.058236 18 N -0.117205 Electronic spatial extent (au): = 802.2018 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0478 YYY= 1.2374 ZZZ= 0.0000 XYY= 5.5353 XXY= 5.1574 XXZ= 0.0000 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2151 YYYY= -189.5971 ZZZZ= -178.0659 XXXY= -9.8145 XXXZ= 0.0000 YYYX= -3.1013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.8888 XXZZ= -134.7302 YYZZ= -55.9446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0608 N-N= 3.159058598422D+02 E-N=-1.330070693527D+03 KE= 3.033943382450D+02 Exact polarizability: 70.476 4.180 54.501 0.000 0.000 52.335 Approx polarizability: 102.547 12.616 79.840 0.000 0.000 72.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6320 0.0003 0.0004 0.0005 7.1497 9.6684 Low frequencies --- 91.7740 154.0285 210.9274 Diagonal vibrational polarizability: 6.5996862 7.1876413 21.2238195 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 154.0284 210.9270 Red. masses -- 3.0514 5.3775 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1555 8.5325 0.3910 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.06 -0.06 0.00 0.00 0.00 0.01 2 6 -0.15 -0.01 0.07 0.19 -0.08 0.01 -0.02 -0.01 0.01 3 1 -0.10 -0.10 0.24 0.26 -0.21 0.01 -0.16 0.23 -0.12 4 1 -0.37 -0.01 0.05 0.10 -0.08 0.00 0.28 -0.05 0.01 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 0.37 0.01 0.05 0.10 -0.08 0.00 -0.28 0.05 0.01 8 1 0.10 0.10 0.24 0.26 -0.21 -0.01 0.16 -0.23 -0.12 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 -0.12 -0.05 0.13 0.00 0.00 0.00 -0.03 11 1 -0.06 -0.09 -0.19 -0.15 0.14 0.00 -0.17 0.26 0.15 12 1 0.06 0.09 -0.19 -0.15 0.14 0.00 0.17 -0.26 0.15 13 1 0.00 0.00 -0.10 0.06 0.26 0.00 0.00 0.00 -0.40 14 6 0.00 0.00 0.19 -0.04 -0.17 0.00 0.00 0.00 0.02 15 1 -0.04 -0.16 0.31 -0.07 -0.16 0.00 0.02 0.01 0.00 16 1 0.04 0.16 0.31 -0.07 -0.16 0.00 -0.02 -0.01 0.00 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 -- 283.9932 285.2938 327.7524 Red. masses -- 1.0428 1.0464 2.9798 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0880 0.0614 0.7252 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.01 0.01 0.00 0.03 0.04 0.00 2 6 0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 0.16 -0.08 3 1 0.11 -0.20 0.14 -0.15 0.31 -0.22 0.02 0.12 -0.10 4 1 -0.24 0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 0.01 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 0.24 -0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 -0.01 8 1 -0.11 0.20 0.14 -0.15 0.31 0.22 0.02 0.12 0.10 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 0.02 0.01 0.01 0.00 0.16 -0.17 0.00 11 1 -0.18 0.35 0.25 0.01 0.01 0.00 0.30 -0.18 0.00 12 1 0.18 -0.35 0.25 0.01 0.01 0.00 0.30 -0.18 0.00 13 1 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 -0.35 0.00 14 6 0.00 0.00 -0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 15 1 -0.01 0.04 -0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 16 1 0.01 -0.04 -0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 17 6 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.02 -0.18 0.00 18 7 0.00 0.00 0.01 -0.03 0.00 0.00 -0.13 0.01 0.00 7 8 9 A A A Frequencies -- 352.1266 378.2219 416.7172 Red. masses -- 2.8549 2.6800 3.5578 Frc consts -- 0.2086 0.2259 0.3640 IR Inten -- 0.0357 0.0473 0.3634 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.08 0.02 0.00 2 6 0.19 -0.04 -0.02 -0.05 0.00 -0.02 0.16 -0.01 0.01 3 1 0.28 -0.19 -0.10 -0.04 -0.01 0.05 0.24 -0.16 -0.13 4 1 0.20 -0.06 -0.03 -0.13 0.01 -0.02 0.22 -0.03 0.00 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 -0.20 0.06 -0.03 0.13 -0.01 -0.02 0.22 -0.03 0.00 8 1 -0.28 0.19 -0.10 0.04 0.01 0.05 0.24 -0.16 0.13 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 -0.16 0.00 0.00 0.08 0.01 -0.16 0.00 11 1 -0.13 -0.02 -0.18 0.10 -0.01 0.07 0.15 -0.18 0.00 12 1 0.13 0.02 -0.18 -0.10 0.01 0.07 0.15 -0.18 0.00 13 1 0.00 0.00 -0.26 0.00 0.00 0.18 -0.13 -0.33 0.00 14 6 0.00 0.00 0.13 0.00 0.00 -0.10 -0.12 0.11 0.00 15 1 0.12 -0.09 0.18 0.22 0.38 -0.41 -0.03 0.10 0.00 16 1 -0.12 0.09 0.18 -0.22 -0.38 -0.41 -0.03 0.10 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 -- 435.4707 442.9579 570.7255 Red. masses -- 2.6562 2.2902 4.0957 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9268 0.0323 1.7434 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.15 0.00 0.00 0.00 0.15 0.19 -0.09 0.00 2 6 -0.03 -0.05 0.18 0.03 0.15 0.09 -0.05 -0.03 -0.07 3 1 -0.04 -0.03 0.38 0.04 0.14 -0.04 -0.14 0.13 0.09 4 1 -0.08 -0.29 0.01 0.05 0.28 0.18 -0.17 0.05 -0.02 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 -0.08 -0.29 -0.01 -0.05 -0.28 0.18 -0.17 0.05 0.02 8 1 -0.04 -0.03 -0.38 -0.04 -0.14 -0.04 -0.14 0.13 -0.09 9 1 -0.06 -0.08 -0.30 -0.03 -0.16 -0.01 -0.15 -0.16 0.31 10 6 0.17 0.02 0.00 0.00 0.00 -0.14 0.22 0.15 0.00 11 1 0.26 0.00 -0.01 -0.20 -0.14 -0.26 0.10 0.16 0.00 12 1 0.26 0.00 0.01 0.20 0.14 -0.26 0.10 0.16 0.00 13 1 0.06 -0.11 0.00 0.00 0.00 -0.24 0.32 0.26 0.00 14 6 -0.06 0.06 0.00 0.00 0.00 -0.08 0.02 -0.11 0.00 15 1 -0.14 0.07 0.01 -0.05 0.25 -0.25 0.11 -0.11 -0.02 16 1 -0.14 0.07 -0.01 0.05 -0.25 -0.25 0.11 -0.11 0.02 17 6 -0.02 -0.08 0.00 0.00 0.00 -0.03 -0.24 0.22 0.00 18 7 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.12 0.00 13 14 15 A A A Frequencies -- 745.7361 895.3736 911.6745 Red. masses -- 4.2057 3.2327 2.6634 Frc consts -- 1.3780 1.5269 1.3043 IR Inten -- 0.2547 28.0435 19.5090 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.05 0.00 0.23 -0.11 0.00 0.00 0.00 0.21 2 6 0.01 0.16 0.23 0.05 0.01 0.05 -0.01 -0.13 -0.14 3 1 0.00 0.19 0.23 -0.05 0.20 0.21 -0.02 -0.11 -0.21 4 1 -0.02 0.18 0.25 -0.09 0.10 0.10 0.03 0.07 0.01 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 -0.02 0.18 -0.25 -0.09 0.10 -0.10 -0.03 -0.07 0.01 8 1 0.00 0.19 -0.23 -0.05 0.20 -0.21 0.02 0.11 -0.21 9 1 -0.03 0.11 -0.12 -0.08 -0.16 0.27 -0.03 0.07 -0.16 10 6 -0.13 -0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 0.05 11 1 -0.13 -0.09 0.00 -0.32 -0.07 0.03 -0.23 -0.15 -0.07 12 1 -0.13 -0.09 0.00 -0.32 -0.07 -0.03 0.23 0.15 -0.07 13 1 -0.13 -0.08 0.00 0.17 0.22 0.00 0.00 0.00 -0.08 14 6 0.14 -0.27 0.00 -0.06 0.25 0.00 0.00 0.00 0.14 15 1 0.22 -0.25 -0.03 0.00 0.19 0.04 -0.09 0.46 -0.17 16 1 0.22 -0.25 0.03 0.00 0.19 -0.04 0.09 -0.46 -0.17 17 6 -0.06 0.10 0.00 -0.02 -0.07 0.00 0.00 0.00 -0.07 18 7 0.00 -0.03 0.00 -0.07 -0.02 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 963.1945 990.3303 1008.2281 Red. masses -- 2.8951 2.9498 1.5834 Frc consts -- 1.5825 1.7045 0.9483 IR Inten -- 14.4388 20.3152 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 0.03 -0.02 -0.12 -0.04 0.01 0.02 0.02 -0.06 -0.02 3 1 -0.03 0.10 0.28 0.05 -0.15 -0.21 -0.06 0.09 -0.05 4 1 -0.09 -0.26 -0.30 0.10 0.05 0.06 -0.06 0.18 0.15 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 -0.09 -0.26 0.30 0.10 0.05 -0.06 0.06 -0.18 0.15 8 1 -0.03 0.10 -0.28 0.05 -0.15 0.21 0.06 -0.09 -0.05 9 1 -0.06 -0.12 -0.02 0.09 0.16 -0.16 0.03 0.12 -0.28 10 6 -0.18 -0.04 0.00 0.06 0.02 0.00 0.00 0.00 0.04 11 1 0.11 -0.07 0.00 -0.09 0.05 0.01 -0.19 -0.13 -0.06 12 1 0.11 -0.07 0.00 -0.09 0.05 -0.01 0.19 0.13 -0.06 13 1 -0.38 -0.26 0.00 0.18 0.15 0.00 0.00 0.00 -0.11 14 6 0.17 -0.04 0.00 0.28 0.16 0.00 0.00 0.00 -0.16 15 1 0.16 0.01 -0.03 0.46 0.12 0.00 -0.12 -0.45 0.17 16 1 0.16 0.01 0.03 0.46 0.12 0.00 0.12 0.45 0.17 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 -- 1077.7286 1139.6125 1139.7448 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0154 IR Inten -- 0.0080 0.1503 1.0243 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.04 0.00 2 6 -0.04 -0.05 0.04 -0.08 0.03 -0.03 -0.03 0.04 -0.04 3 1 0.00 -0.12 -0.36 0.08 -0.26 -0.16 0.05 -0.11 0.04 4 1 0.11 0.26 0.27 0.17 -0.14 -0.13 0.07 -0.17 -0.19 5 1 0.10 0.11 -0.09 0.09 0.25 0.39 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 -0.11 -0.26 0.27 -0.16 0.14 -0.13 0.07 -0.17 0.19 8 1 0.00 0.12 -0.36 -0.08 0.26 -0.16 0.05 -0.11 -0.04 9 1 -0.10 -0.11 -0.09 -0.09 -0.25 0.38 0.03 0.12 -0.27 10 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.04 -0.11 0.00 11 1 0.30 0.23 0.10 -0.07 -0.05 -0.02 -0.36 0.03 0.08 12 1 -0.30 -0.23 0.10 0.07 0.05 -0.02 -0.36 0.03 -0.08 13 1 0.00 0.00 0.18 0.00 0.00 -0.04 0.45 0.35 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 15 1 0.00 -0.01 0.00 -0.28 -0.11 0.05 -0.13 -0.01 -0.01 16 1 0.00 0.01 0.00 0.28 0.11 0.05 -0.13 -0.01 0.01 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 -- 1221.9520 1259.4143 1295.7287 Red. masses -- 1.2963 1.8140 1.9422 Frc consts -- 1.1404 1.6952 1.9212 IR Inten -- 0.0166 1.1206 0.3124 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 0.11 0.14 0.00 0.17 -0.12 0.00 2 6 -0.05 -0.01 0.04 -0.06 -0.09 0.03 -0.09 0.05 -0.01 3 1 0.01 -0.11 -0.20 -0.06 -0.09 -0.35 0.10 -0.28 -0.08 4 1 0.09 0.08 0.11 0.16 0.27 0.32 0.24 -0.13 -0.12 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 -0.09 -0.08 0.11 0.16 0.27 -0.32 0.24 -0.13 0.12 8 1 -0.01 0.11 -0.20 -0.06 -0.09 0.35 0.10 -0.28 0.08 9 1 -0.06 -0.12 0.02 0.17 0.17 0.13 0.05 0.23 -0.29 10 6 0.00 0.00 0.10 -0.04 -0.04 0.00 -0.07 0.07 0.00 11 1 -0.28 -0.24 -0.08 -0.02 0.01 0.03 0.26 -0.08 -0.09 12 1 0.28 0.24 -0.08 -0.02 0.01 -0.03 0.26 -0.08 0.09 13 1 0.00 0.00 -0.19 0.02 0.04 0.00 -0.28 -0.17 0.00 14 6 0.00 0.00 0.01 0.05 -0.04 0.00 -0.04 0.03 0.00 15 1 0.48 -0.06 -0.02 -0.23 0.06 -0.02 0.03 -0.04 0.04 16 1 -0.48 0.06 -0.02 -0.23 0.06 0.02 0.03 -0.04 -0.04 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 -- 1332.9481 1394.9848 1453.8507 Red. masses -- 1.4947 1.3785 1.1411 Frc consts -- 1.5647 1.5805 1.4211 IR Inten -- 3.3822 7.8160 8.3816 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 -0.02 -0.08 0.00 0.00 0.00 0.04 2 6 -0.01 0.01 -0.06 0.01 0.01 -0.01 0.00 0.05 0.05 3 1 0.03 -0.05 0.14 0.02 0.01 0.08 0.13 -0.20 -0.33 4 1 0.01 -0.04 -0.09 -0.04 0.01 -0.01 -0.02 -0.33 -0.23 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 -0.01 0.04 -0.09 -0.04 0.01 0.01 0.02 0.33 -0.23 8 1 -0.03 0.05 0.14 0.02 0.01 -0.08 -0.13 0.20 -0.33 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 -0.07 0.02 0.04 0.00 0.00 0.00 -0.01 11 1 0.10 0.17 0.06 -0.06 -0.08 -0.08 0.00 0.02 0.01 12 1 -0.10 -0.17 0.06 -0.06 -0.08 0.08 0.00 -0.02 0.01 13 1 0.00 0.00 0.23 -0.15 -0.14 0.00 0.00 0.00 0.04 14 6 0.00 0.00 -0.04 0.15 0.01 0.00 0.00 0.00 0.00 15 1 0.56 -0.20 0.02 -0.63 0.18 -0.01 0.03 -0.02 0.00 16 1 -0.56 0.20 0.02 -0.63 0.18 0.01 -0.03 0.02 0.00 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 -- 1454.6916 1475.4707 1484.5824 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4262 1.4005 1.3539 IR Inten -- 8.3495 2.7475 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 0.00 -0.02 -0.04 -0.01 0.00 0.01 0.02 0.02 -0.02 3 1 -0.06 0.11 0.23 0.00 -0.01 0.03 0.12 -0.18 -0.13 4 1 -0.02 0.20 0.13 0.11 -0.08 -0.05 -0.28 0.18 0.09 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 -0.02 0.20 -0.13 0.11 -0.08 0.05 0.28 -0.18 0.09 8 1 -0.06 0.11 -0.23 0.00 -0.01 -0.03 -0.12 0.18 -0.13 9 1 0.06 0.06 -0.23 0.01 0.02 0.15 0.21 0.25 0.26 10 6 -0.07 -0.04 0.00 -0.01 -0.03 0.00 0.00 0.00 0.03 11 1 0.42 0.12 0.12 0.07 0.21 0.16 0.24 -0.10 -0.03 12 1 0.42 0.12 -0.12 0.07 0.21 -0.16 -0.24 0.10 -0.03 13 1 0.28 0.35 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.38 14 6 0.01 0.00 0.00 0.04 0.07 0.00 0.00 0.00 0.00 15 1 -0.05 0.05 -0.03 -0.15 -0.46 0.38 0.01 0.00 0.00 16 1 -0.05 0.05 0.03 -0.15 -0.46 -0.38 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.1925 1495.8960 1502.5376 Red. masses -- 1.0604 1.0398 1.1345 Frc consts -- 1.3967 1.3708 1.5090 IR Inten -- 3.4112 0.3095 2.5586 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.03 -0.03 0.02 -0.01 0.00 -0.04 -0.04 3 1 0.06 -0.12 0.26 0.15 -0.27 0.33 -0.17 0.26 0.22 4 1 0.19 0.17 0.12 0.41 0.09 0.08 0.03 0.14 0.09 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 0.19 0.17 -0.12 -0.41 -0.09 0.08 0.03 0.14 -0.09 8 1 0.06 -0.12 -0.26 -0.15 0.27 0.33 -0.17 0.26 -0.22 9 1 -0.04 -0.04 -0.03 0.11 0.11 -0.21 0.21 0.22 -0.19 10 6 0.04 -0.02 0.00 0.00 0.00 0.01 0.05 0.04 0.00 11 1 -0.17 0.35 0.24 0.13 -0.05 -0.02 -0.23 -0.20 -0.17 12 1 -0.17 0.35 -0.24 -0.13 0.05 -0.02 -0.23 -0.20 0.17 13 1 -0.26 -0.33 0.00 0.00 0.00 -0.20 -0.11 -0.15 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 15 1 0.05 0.12 -0.09 -0.02 0.01 0.00 0.06 -0.18 0.13 16 1 0.05 0.12 0.09 0.02 -0.01 0.00 0.06 -0.18 -0.13 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 1520.3412 1532.5349 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4790 46.6844 60.7335 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.03 0.03 0.00 -0.03 0.04 0.00 2 6 0.00 -0.02 0.01 0.02 0.00 -0.02 -0.01 0.01 -0.02 3 1 -0.12 0.20 -0.02 0.11 -0.18 -0.15 0.14 -0.25 0.27 4 1 0.04 -0.17 -0.11 -0.31 0.24 0.13 0.30 0.13 0.11 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 -0.04 0.17 -0.11 -0.31 0.24 -0.13 0.30 0.13 -0.11 8 1 0.12 -0.20 -0.02 0.11 -0.18 0.15 0.14 -0.25 -0.27 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 0.03 0.00 0.00 0.00 -0.01 0.02 0.00 11 1 0.39 -0.12 -0.04 -0.06 -0.02 -0.02 0.01 -0.28 -0.20 12 1 -0.39 0.12 -0.04 -0.06 -0.02 0.02 0.01 -0.28 0.20 13 1 0.00 0.00 -0.55 -0.04 -0.05 0.00 0.15 0.18 0.00 14 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 15 1 0.06 -0.02 0.00 0.01 -0.18 0.13 0.00 -0.06 0.04 16 1 -0.06 0.02 0.00 0.01 -0.18 -0.13 0.00 -0.06 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.6153 3086.9353 3089.1705 Red. masses -- 12.6092 1.0422 1.0427 Frc consts -- 42.2451 5.8512 5.8628 IR Inten -- 7.6470 0.7141 0.0937 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 3 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.19 0.11 0.00 4 1 0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 -0.16 0.21 5 1 0.00 0.00 0.00 0.04 -0.04 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 0.00 0.03 0.05 -0.02 -0.16 -0.21 8 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.19 0.11 0.00 9 1 0.00 0.00 0.00 0.04 -0.04 0.00 -0.18 0.15 0.01 10 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 11 1 0.00 0.00 0.00 -0.01 -0.26 0.37 0.01 0.15 -0.23 12 1 0.00 0.00 0.00 -0.01 -0.26 -0.37 0.01 0.15 0.23 13 1 0.00 0.00 0.00 -0.30 0.28 0.00 0.20 -0.18 0.00 14 6 -0.09 -0.05 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 15 1 -0.04 -0.04 0.01 0.05 0.25 0.37 0.05 0.26 0.39 16 1 -0.04 -0.04 -0.01 0.05 0.25 -0.37 0.05 0.26 -0.39 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 -- 3089.7118 3096.2343 3144.3591 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8514 6.4601 IR Inten -- 0.4446 0.3141 2.1409 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 3 1 0.34 0.19 -0.01 -0.28 -0.16 0.00 -0.01 -0.01 0.00 4 1 -0.03 -0.26 0.34 0.02 0.21 -0.28 0.00 -0.01 0.01 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 0.03 0.26 0.34 0.02 0.21 0.28 0.00 0.01 0.01 8 1 -0.34 -0.19 -0.01 -0.28 -0.16 0.00 0.01 0.01 0.00 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 -0.02 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.01 0.01 0.15 -0.23 0.00 -0.02 0.02 12 1 0.00 -0.01 -0.01 0.01 0.15 0.23 0.00 0.02 0.02 13 1 0.00 0.00 0.00 0.18 -0.17 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.10 15 1 0.00 -0.01 -0.01 0.03 0.15 0.22 -0.08 -0.40 -0.57 16 1 0.00 0.01 -0.01 0.03 0.15 -0.22 0.08 0.40 -0.57 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 -- 3188.8693 3191.8112 3192.3756 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6601 IR Inten -- 0.0072 0.0753 0.1566 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.02 0.01 -0.04 0.03 -0.01 0.05 -0.03 3 1 -0.10 -0.05 0.00 0.10 0.05 0.00 -0.11 -0.05 0.00 4 1 -0.02 -0.17 0.23 0.03 0.24 -0.32 -0.03 -0.27 0.37 5 1 0.16 -0.13 0.00 -0.26 0.21 -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 0.02 0.17 0.23 0.03 0.24 0.32 0.03 0.27 0.37 8 1 0.10 0.05 0.00 0.10 0.05 0.00 0.11 0.05 0.00 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 0.08 -0.03 0.05 0.00 0.00 0.00 -0.05 11 1 0.02 0.34 -0.49 -0.01 -0.13 0.21 -0.01 -0.21 0.30 12 1 -0.02 -0.34 -0.49 -0.01 -0.13 -0.21 0.01 0.21 0.30 13 1 0.00 0.00 0.01 0.41 -0.38 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.0784 3197.2891 3201.2365 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6976 IR Inten -- 0.0378 0.0017 0.3452 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 -0.03 -0.07 -0.01 0.01 -0.07 0.00 0.00 3 1 -0.23 -0.12 0.00 0.49 0.28 -0.01 0.45 0.26 -0.01 4 1 -0.02 -0.22 0.30 0.00 0.08 -0.11 -0.01 0.03 -0.04 5 1 0.14 -0.11 0.00 0.30 -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 -0.02 -0.22 -0.30 0.00 -0.08 -0.11 -0.01 0.03 0.04 8 1 -0.23 -0.12 0.00 -0.49 -0.28 -0.01 0.45 0.26 0.01 9 1 0.14 -0.11 0.00 -0.30 0.26 0.02 0.34 -0.29 -0.02 10 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 11 1 -0.01 -0.15 0.23 0.00 0.02 -0.02 0.00 -0.04 0.06 12 1 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 0.00 -0.04 -0.06 13 1 0.44 -0.40 0.00 0.00 0.00 0.00 0.13 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.151751027.503041037.39330 X 1.00000 0.00313 0.00000 Y -0.00313 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47658 1.75643 1.73969 Zero-point vibrational energy 426584.9 (Joules/Mol) 101.95623 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.03 221.61 303.48 408.60 410.47 (Kelvin) 471.56 506.63 544.18 599.56 626.54 637.32 821.15 1072.95 1288.24 1311.69 1385.82 1424.86 1450.61 1550.61 1639.65 1639.84 1758.11 1812.01 1864.26 1917.81 2007.07 2091.76 2092.97 2122.87 2135.98 2151.25 2152.26 2161.81 2185.50 2187.43 2204.97 3430.93 4441.41 4444.62 4445.40 4454.78 4524.03 4588.07 4592.30 4593.11 4598.44 4600.18 4605.86 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222110 Sum of electronic and thermal Free Energies= -306.263132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.278 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.316 19.094 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.036 Vibration 4 0.682 1.703 1.510 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 0.819648D-60 -60.086373 -138.353986 Total V=0 0.444603D+15 14.647973 33.728203 Vib (Bot) 0.900884D-73 -73.045331 -168.193090 Vib (Bot) 1 0.223977D+01 0.350204 0.806374 Vib (Bot) 2 0.131489D+01 0.118889 0.273753 Vib (Bot) 3 0.941285D+00 -0.026279 -0.060509 Vib (Bot) 4 0.675560D+00 -0.170336 -0.392213 Vib (Bot) 5 0.672012D+00 -0.172623 -0.397479 Vib (Bot) 6 0.570870D+00 -0.243463 -0.560594 Vib (Bot) 7 0.523234D+00 -0.281304 -0.647727 Vib (Bot) 8 0.478634D+00 -0.319996 -0.736818 Vib (Bot) 9 0.422418D+00 -0.374257 -0.861759 Vib (Bot) 10 0.398403D+00 -0.399678 -0.920292 Vib (Bot) 11 0.389345D+00 -0.409665 -0.943289 Vib (Bot) 12 0.269473D+00 -0.569485 -1.311287 Vib (V=0) 0.488668D+02 1.689014 3.889098 Vib (V=0) 1 0.279490D+01 0.446367 1.027797 Vib (V=0) 2 0.190675D+01 0.280293 0.645398 Vib (V=0) 3 0.156584D+01 0.194748 0.448423 Vib (V=0) 4 0.134047D+01 0.127256 0.293017 Vib (V=0) 5 0.133762D+01 0.126331 0.290889 Vib (V=0) 6 0.125888D+01 0.099983 0.230219 Vib (V=0) 7 0.122372D+01 0.087683 0.201897 Vib (V=0) 8 0.119216D+01 0.076336 0.175770 Vib (V=0) 9 0.115455D+01 0.062413 0.143712 Vib (V=0) 10 0.113932D+01 0.056644 0.130428 Vib (V=0) 11 0.113371D+01 0.054502 0.125496 Vib (V=0) 12 0.106799D+01 0.028568 0.065781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370444 12.365904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000070 -0.000000221 -0.000000062 2 6 -0.000000350 0.000000550 -0.000000103 3 1 -0.000000544 0.000000170 -0.000000026 4 1 -0.000000035 -0.000000375 0.000000335 5 1 -0.000000426 -0.000000385 -0.000000095 6 6 -0.000000061 -0.000000386 -0.000000454 7 1 -0.000000107 0.000000028 0.000000164 8 1 -0.000000264 0.000000375 0.000000071 9 1 -0.000000834 -0.000000143 0.000000121 10 6 0.000000264 -0.000000931 -0.000000019 11 1 0.000000480 -0.000000430 -0.000000229 12 1 0.000000492 -0.000000272 0.000000347 13 1 -0.000000093 -0.000000613 -0.000000052 14 6 0.000000086 0.000000226 -0.000000037 15 1 0.000000644 0.000000385 0.000000155 16 1 0.000000593 0.000000251 -0.000000049 17 6 0.000000043 0.000000655 -0.000000096 18 7 0.000000042 0.000001118 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00236 0.00322 0.00331 0.00613 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02434 Eigenvalues --- 0.02927 0.05335 0.06356 0.06418 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08654 Eigenvalues --- 0.10275 0.10833 0.11018 0.11029 0.11911 Eigenvalues --- 0.12747 0.12767 0.15817 0.18586 0.19352 Eigenvalues --- 0.19883 0.22990 0.39729 0.42182 0.42482 Eigenvalues --- 0.55542 0.62376 0.65423 0.65718 0.76039 Eigenvalues --- 0.77869 0.83236 0.87284 0.90316 0.91541 Eigenvalues --- 0.93382 0.93990 2.74568 Angle between quadratic step and forces= 75.27 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000005 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.26026 0.00000 0.00000 0.00000 0.00000 1.26026 Y1 -0.03494 0.00000 0.00000 0.00001 0.00001 -0.03493 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.10737 0.00000 0.00000 -0.00001 -0.00001 1.10736 Y2 -1.67602 0.00000 0.00000 0.00001 0.00001 -1.67601 Z2 -2.33839 0.00000 0.00000 0.00000 0.00000 -2.33839 X3 -0.68474 0.00000 0.00000 -0.00003 -0.00002 -0.68476 Y3 -2.69016 0.00000 0.00000 0.00005 0.00004 -2.69012 Z3 -2.33085 0.00000 0.00000 -0.00002 -0.00002 -2.33086 X4 1.24035 0.00000 0.00000 0.00002 0.00002 1.24038 Y4 -0.47294 0.00000 0.00000 0.00001 0.00001 -0.47293 Z4 -4.00610 0.00000 0.00000 0.00000 0.00000 -4.00610 X5 2.67899 0.00000 0.00000 -0.00004 -0.00003 2.67896 Y5 -3.00610 0.00000 0.00000 -0.00002 -0.00001 -3.00611 Z5 -2.29819 0.00000 0.00000 0.00001 0.00001 -2.29818 X6 1.10737 0.00000 0.00000 -0.00001 -0.00001 1.10736 Y6 -1.67602 0.00000 0.00000 0.00001 0.00001 -1.67600 Z6 2.33840 0.00000 0.00000 0.00000 0.00000 2.33840 X7 1.24035 0.00000 0.00000 0.00002 0.00002 1.24038 Y7 -0.47293 0.00000 0.00000 0.00001 0.00001 -0.47292 Z7 4.00610 0.00000 0.00000 0.00000 0.00000 4.00610 X8 -0.68474 0.00000 0.00000 -0.00003 -0.00002 -0.68476 Y8 -2.69015 0.00000 0.00000 0.00005 0.00004 -2.69011 Z8 2.33085 0.00000 0.00000 0.00002 0.00002 2.33087 X9 2.67899 0.00000 0.00000 -0.00004 -0.00003 2.67896 Y9 -3.00609 0.00000 0.00000 -0.00002 -0.00002 -3.00611 Z9 2.29820 0.00000 0.00000 -0.00001 -0.00001 2.29819 X10 3.73186 0.00000 0.00000 0.00001 0.00001 3.73187 Y10 1.39711 0.00000 0.00000 -0.00001 0.00000 1.39711 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 3.83021 0.00000 0.00000 0.00002 0.00002 3.83022 Y11 2.57010 0.00000 0.00000 -0.00001 0.00000 2.57010 Z11 -1.69120 0.00000 0.00000 0.00000 0.00000 -1.69120 X12 3.83021 0.00000 0.00000 0.00002 0.00002 3.83022 Y12 2.57010 0.00000 0.00000 -0.00001 0.00000 2.57010 Z12 1.69120 0.00000 0.00000 0.00000 0.00000 1.69120 X13 5.27528 0.00000 0.00000 -0.00001 0.00000 5.27528 Y13 0.03390 0.00000 0.00000 -0.00002 -0.00001 0.03389 Z13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X14 -0.88510 0.00000 0.00000 0.00000 0.00000 -0.88511 Y14 1.89314 0.00000 0.00000 0.00001 0.00000 1.89315 Z14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X15 -0.66881 0.00000 0.00000 0.00000 -0.00001 -0.66881 Y15 3.07749 0.00000 0.00000 0.00001 0.00001 3.07749 Z15 1.67954 0.00000 0.00000 0.00000 0.00000 1.67954 X16 -0.66881 0.00000 0.00000 0.00000 -0.00001 -0.66881 Y16 3.07748 0.00000 0.00000 0.00001 0.00001 3.07749 Z16 -1.67954 0.00000 0.00000 0.00000 0.00000 -1.67954 X17 -3.35767 0.00000 0.00000 0.00001 0.00001 -3.35766 Y17 0.66949 0.00000 0.00000 -0.00001 -0.00002 0.66947 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X18 -5.30172 0.00000 0.00000 0.00003 0.00004 -5.30169 Y18 -0.34177 0.00000 0.00000 -0.00006 -0.00008 -0.34185 Z18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-4.514037D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d,p)|C5H11N2(1+)|MWT1 2|09-Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||N(CH3)3 (CH2CN)+ Frequency 631G B3LYP||1,1| N,0.6669,-0.018491,0.|C,0.585995,-0.886912,-1.237424|H,-0.362349,-1.42 357,-1.233431|H,0.656366,-0.250269,-2.119939|H,1.417659,-1.590759,-1.2 16151|C,0.585995,-0.886909,1.237426|H,0.656367,-0.250265,2.119939|H,-0 .362349,-1.423568,1.233434|H,1.41766,-1.590756,1.216154|C,1.974815,0.7 39319,-0.000001|H,2.026859,1.360039,-0.894946|H,2.026859,1.36004,0.894 943|H,2.791557,0.017938,0.|C,-0.468376,1.001808,-0.000001|H,-0.353917, 1.628535,0.888772|H,-0.353917,1.628534,-0.888775|C,-1.776803,0.354281, 0.|N,-2.805551,-0.180856,0.||Version=EM64W-G09RevD.01|State=1-A|HF=-30 6.3937638|RMSD=5.325e-010|RMSF=3.786e-007|ZeroPoint=0.1624776|Thermal= 0.1707101|Dipole=2.2326737,0.3977028,-0.0000002|DipoleDeriv=-0.3806134 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File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 14:51:49 2015.