Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5068. 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 02-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_freq3.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- [N(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.0738 -0.97769 -0.41166 H 2.04735 -0.56501 -0.14646 H 0.91236 -1.92029 0.1117 H 1.01496 -1.13362 -1.48901 C -1.35474 -0.55889 -0.36153 H -1.49729 -1.5048 0.16134 H -2.12251 0.15401 -0.06025 H -1.39478 -0.71795 -1.43928 C 0.06968 0.22558 1.49084 H 1.05103 0.6289 1.74132 H -0.70912 0.93247 1.77761 H -0.08402 -0.72636 1.99942 C 0.21127 1.31099 -0.71765 H 0.15907 1.13734 -1.79263 H -0.5686 2.00946 -0.41366 H 1.19155 1.70586 -0.45008 N 0. 0. -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073796 -0.977691 -0.411660 2 1 0 2.047351 -0.565007 -0.146459 3 1 0 0.912361 -1.920287 0.111704 4 1 0 1.014955 -1.133616 -1.489010 5 6 0 -1.354742 -0.558888 -0.361528 6 1 0 -1.497293 -1.504796 0.161344 7 1 0 -2.122508 0.154012 -0.060253 8 1 0 -1.394777 -0.717948 -1.439284 9 6 0 0.069678 0.225579 1.490843 10 1 0 1.051034 0.628901 1.741322 11 1 0 -0.709115 0.932474 1.777609 12 1 0 -0.084019 -0.726359 1.999424 13 6 0 0.211269 1.310994 -0.717652 14 1 0 0.159065 1.137339 -1.792632 15 1 0 -0.568602 2.009458 -0.413660 16 1 0 1.191549 1.705863 -0.450084 17 7 0 -0.000002 0.000000 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090164 1.786515 0.000000 4 H 1.090164 1.786505 1.786522 0.000000 5 C 2.464895 3.408890 2.686468 2.686446 0.000000 6 H 2.686386 3.680006 2.445717 3.028669 1.090164 7 H 3.408900 4.232274 3.680043 3.680082 1.090164 8 H 2.686509 3.680086 3.028872 2.445825 1.090166 9 C 2.464879 2.686443 2.686425 3.408883 2.464881 10 H 2.686445 2.445768 3.028736 3.680056 3.408897 11 H 3.408871 3.680026 3.680037 4.232251 2.686429 12 H 2.686453 3.028793 2.445756 3.680051 2.686425 13 C 2.464886 2.686417 3.408891 2.686452 2.464888 14 H 2.686479 3.028777 3.680085 2.445807 2.686421 15 H 3.408890 3.680010 4.232275 3.680074 2.686473 16 H 2.686411 2.445697 3.680016 3.028728 3.408891 17 N 1.509431 2.128928 2.128940 2.128934 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786519 1.786514 0.000000 9 C 2.686478 2.686392 3.408888 0.000000 10 H 3.680077 3.680022 4.232286 1.090169 0.000000 11 H 3.028832 2.445694 3.680003 1.090162 1.786504 12 H 2.445781 3.028656 3.680064 1.090167 1.786531 13 C 3.408884 2.686503 2.686399 2.464878 2.686449 14 H 3.680003 3.028802 2.445684 3.408886 3.680075 15 H 3.680092 2.445854 3.028731 2.686402 3.028714 16 H 4.232263 3.680106 3.680008 2.686454 2.445782 17 N 2.128926 2.128939 2.128937 1.509427 2.128946 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 C 2.686394 3.408886 0.000000 14 H 3.679990 4.232275 1.090167 0.000000 15 H 2.445669 3.680012 1.090166 1.786520 0.000000 16 H 3.028741 3.680063 1.090167 1.786527 1.786513 17 N 2.128911 2.128937 1.509423 2.128933 2.128929 16 17 16 H 0.000000 17 N 2.128928 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031283 -1.011003 -0.438987 2 1 0 2.022575 -0.640334 -0.177462 3 1 0 0.839021 -1.955362 0.070600 4 1 0 0.955711 -1.146518 -1.518052 5 6 0 -1.378757 -0.500561 -0.356162 6 1 0 -1.552283 -1.448943 0.152677 7 1 0 -2.115525 0.236029 -0.035124 8 1 0 -1.435662 -0.639920 -1.435885 9 6 0 0.093216 0.197776 1.493502 10 1 0 1.091796 0.559039 1.740071 11 1 0 -0.654946 0.929030 1.800054 12 1 0 -0.091821 -0.755966 1.988074 13 6 0 0.254259 1.313782 -0.698351 14 1 0 0.184661 1.160259 -1.775407 15 1 0 -0.495132 2.036366 -0.374703 16 1 0 1.251609 1.666355 -0.434822 17 7 0 -0.000002 0.000000 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174404 4.6174255 4.6174069 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0898317218 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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=43473520. 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) = -214.181274481 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.85D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.84D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.73D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.09D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.14D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.91D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27495 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69276 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86858 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44140 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66408 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71266 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75277 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23326 3.23327 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928710 0.390122 0.390122 0.390121 -0.045924 -0.002990 2 H 0.390122 0.499895 -0.023036 -0.023037 0.003862 0.000010 3 H 0.390122 -0.023036 0.499894 -0.023036 -0.002990 0.003156 4 H 0.390121 -0.023037 -0.023036 0.499896 -0.002989 -0.000389 5 C -0.045924 0.003862 -0.002990 -0.002989 4.928707 0.390122 6 H -0.002990 0.000010 0.003156 -0.000389 0.390122 0.499895 7 H 0.003862 -0.000192 0.000010 0.000010 0.390121 -0.023036 8 H -0.002990 0.000010 -0.000389 0.003155 0.390120 -0.023036 9 C -0.045925 -0.002990 -0.002990 0.003862 -0.045925 -0.002990 10 H -0.002990 0.003155 -0.000389 0.000010 0.003862 0.000010 11 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 -0.000389 12 H -0.002990 -0.000389 0.003155 0.000010 -0.002989 0.003155 13 C -0.045923 -0.002990 0.003862 -0.002989 -0.045919 0.003862 14 H -0.002990 -0.000389 0.000010 0.003155 -0.002990 0.000010 15 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.000010 16 H -0.002990 0.003156 0.000010 -0.000389 0.003862 -0.000192 17 N 0.240683 -0.028839 -0.028838 -0.028838 0.240689 -0.028838 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045925 -0.002990 0.003862 -0.002990 2 H -0.000192 0.000010 -0.002990 0.003155 0.000010 -0.000389 3 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003155 4 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 5 C 0.390121 0.390120 -0.045925 0.003862 -0.002990 -0.002989 6 H -0.023036 -0.023036 -0.002990 0.000010 -0.000389 0.003155 7 H 0.499893 -0.023037 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023037 0.499895 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928713 0.390121 0.390121 0.390122 10 H 0.000010 -0.000192 0.390121 0.499894 -0.023038 -0.023036 11 H 0.003156 0.000010 0.390121 -0.023038 0.499899 -0.023035 12 H -0.000389 0.000010 0.390122 -0.023036 -0.023035 0.499892 13 C -0.002989 -0.002990 -0.045925 -0.002989 -0.002990 0.003862 14 H -0.000389 0.003156 0.003862 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000389 -0.002990 -0.000389 0.003156 0.000010 16 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028838 -0.028838 0.240686 -0.028838 -0.028840 -0.028839 13 14 15 16 17 1 C -0.045923 -0.002990 0.003862 -0.002990 0.240683 2 H -0.002990 -0.000389 0.000010 0.003156 -0.028839 3 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 4 H -0.002989 0.003155 0.000010 -0.000389 -0.028838 5 C -0.045919 -0.002990 -0.002989 0.003862 0.240689 6 H 0.003862 0.000010 0.000010 -0.000192 -0.028838 7 H -0.002989 -0.000389 0.003155 0.000010 -0.028838 8 H -0.002990 0.003156 -0.000389 0.000010 -0.028838 9 C -0.045925 0.003862 -0.002990 -0.002990 0.240686 10 H -0.002989 0.000010 -0.000389 0.003155 -0.028838 11 H -0.002990 0.000010 0.003156 -0.000389 -0.028840 12 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 13 C 4.928696 0.390121 0.390122 0.390122 0.240683 14 H 0.390121 0.499897 -0.023036 -0.023036 -0.028838 15 H 0.390122 -0.023036 0.499899 -0.023038 -0.028838 16 H 0.390122 -0.023036 -0.023038 0.499900 -0.028840 17 N 0.240683 -0.028838 -0.028838 -0.028840 6.780333 Mulliken charges: 1 1 C -0.195634 2 H 0.181629 3 H 0.181629 4 H 0.181629 5 C -0.195639 6 H 0.181629 7 H 0.181632 8 H 0.181631 9 C -0.195637 10 H 0.181631 11 H 0.181627 12 H 0.181630 13 C -0.195625 14 H 0.181628 15 H 0.181626 16 H 0.181627 17 N -0.397012 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349253 5 C 0.349253 9 C 0.349250 13 C 0.349256 17 N -0.397012 APT charges: 1 1 C 0.190842 2 H 0.049964 3 H 0.049968 4 H 0.049963 5 C 0.190829 6 H 0.049968 7 H 0.049965 8 H 0.049960 9 C 0.190851 10 H 0.049962 11 H 0.049965 12 H 0.049968 13 C 0.190832 14 H 0.049962 15 H 0.049967 16 H 0.049966 17 N -0.362931 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340738 5 C 0.340721 9 C 0.340746 13 C 0.340726 17 N -0.362931 Electronic spatial extent (au): = 447.1220 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8376 ZZ= -25.8377 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5613 YYY= 0.4157 ZZZ= 1.0653 XYY= 0.4288 XXY= -0.7227 XXZ= -0.4381 XZZ= 0.1324 YZZ= 0.3069 YYZ= -0.6273 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.9612 YYYY= -173.7016 ZZZZ= -168.8130 XXXY= 0.9330 XXXZ= 1.8323 YYYX= -1.3089 YYYZ= -4.4544 ZZZX= 0.8266 ZZZY= 1.3252 XXYY= -56.6047 XXZZ= -61.4922 YYZZ= -58.7510 XXYZ= 3.1291 YYXZ= -2.6583 ZZXY= 0.3760 N-N= 2.130898317218D+02 E-N=-9.116403147993D+02 KE= 2.120120584092D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.537 0.000 0.000 63.537 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 --- -0.4850 -0.0006 0.0001 0.0005 2.9000 10.6954 Low frequencies --- 183.1798 288.7160 289.1545 Diagonal vibrational polarizability: 1.4002761 1.4004446 1.4007676 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 -- 183.1795 288.7159 289.1544 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0199 0.0507 0.0509 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 2 1 0.02 0.13 -0.26 -0.02 -0.12 0.23 0.02 0.14 -0.33 3 1 0.17 0.08 0.22 -0.15 -0.07 -0.14 0.19 0.09 0.28 4 1 -0.19 -0.21 0.04 0.15 0.14 -0.01 -0.26 -0.29 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 6 1 0.11 -0.14 -0.23 0.18 -0.24 -0.37 -0.02 0.02 -0.03 7 1 -0.02 -0.13 0.26 -0.03 -0.22 0.44 0.00 0.03 -0.01 8 1 -0.09 0.27 -0.03 -0.16 0.46 -0.05 0.00 0.04 -0.02 9 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 10 1 0.09 -0.27 0.03 -0.06 0.21 -0.03 -0.15 0.40 -0.03 11 1 0.19 0.21 -0.04 -0.13 -0.11 0.01 -0.30 -0.34 0.06 12 1 -0.28 0.06 0.01 0.18 0.00 0.01 0.42 -0.11 -0.02 13 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 0.00 0.01 14 1 0.28 -0.06 -0.01 -0.06 -0.02 -0.02 0.10 0.00 0.01 15 1 -0.17 -0.08 -0.22 0.06 0.02 0.02 0.00 -0.01 -0.04 16 1 -0.11 0.14 0.23 0.04 -0.05 -0.09 0.01 0.01 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.4661 360.8740 361.0234 Red. masses -- 1.0331 2.3449 2.3453 Frc consts -- 0.0510 0.1799 0.1801 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.05 -0.02 0.17 0.12 0.13 -0.02 2 1 -0.02 -0.13 0.19 0.01 0.03 0.25 0.05 0.28 0.02 3 1 -0.17 -0.08 -0.21 0.01 0.04 0.26 0.26 0.07 -0.07 4 1 0.13 0.18 -0.05 0.19 -0.15 0.17 0.17 0.18 -0.03 5 6 -0.01 0.01 0.02 -0.02 0.14 -0.10 -0.07 0.09 0.13 6 1 -0.05 0.06 0.11 -0.20 0.13 -0.18 -0.10 0.12 0.19 7 1 0.01 0.06 -0.05 0.05 0.22 -0.12 0.05 0.17 0.22 8 1 0.00 -0.08 0.04 0.05 0.22 -0.12 -0.23 0.07 0.15 9 6 0.03 0.00 0.00 0.13 -0.11 0.01 -0.11 -0.13 0.02 10 1 -0.01 0.13 -0.04 0.18 -0.17 -0.08 -0.14 -0.16 0.18 11 1 -0.06 -0.10 0.03 0.19 -0.13 0.19 -0.16 -0.18 0.04 12 1 0.17 -0.03 0.00 0.18 -0.17 -0.08 -0.17 -0.20 -0.12 13 6 0.00 0.00 0.00 -0.16 -0.01 -0.07 0.06 -0.09 -0.14 14 1 0.47 -0.11 -0.02 -0.23 -0.08 -0.05 0.06 -0.25 -0.12 15 1 -0.29 -0.14 -0.37 -0.24 -0.09 -0.06 0.11 0.02 -0.26 16 1 -0.19 0.24 0.37 -0.19 0.15 -0.18 0.09 -0.12 -0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.6828 455.8103 455.8797 Red. masses -- 2.3653 2.3652 2.3659 Frc consts -- 0.2894 0.2895 0.2897 IR Inten -- 0.2457 0.2469 0.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 -0.11 -0.08 -0.09 0.05 0.13 -0.07 0.06 2 1 0.12 -0.19 -0.20 0.00 -0.30 0.04 0.06 0.04 0.18 3 1 0.05 -0.15 -0.18 -0.31 0.02 0.16 0.12 -0.02 0.15 4 1 -0.08 -0.01 -0.12 -0.09 -0.22 0.07 0.31 -0.20 0.06 5 6 0.10 0.13 0.02 0.13 -0.03 0.10 -0.10 0.03 0.09 6 1 -0.10 0.14 -0.04 0.31 -0.01 0.20 -0.11 0.08 0.19 7 1 0.22 0.25 0.03 0.06 -0.11 0.14 0.06 0.13 0.22 8 1 0.08 0.21 0.01 0.00 -0.13 0.12 -0.35 -0.01 0.11 9 6 -0.10 0.07 0.05 -0.08 -0.11 -0.03 -0.02 0.02 -0.19 10 1 -0.17 0.15 0.22 -0.11 -0.16 0.20 -0.04 0.06 -0.18 11 1 -0.20 0.08 -0.21 -0.13 -0.19 0.02 -0.03 0.04 -0.27 12 1 -0.19 0.13 0.14 -0.15 -0.21 -0.26 -0.03 0.07 -0.09 13 6 -0.13 -0.05 0.02 -0.02 0.17 -0.09 -0.01 0.06 0.11 14 1 -0.24 -0.07 0.03 -0.07 0.14 -0.09 0.03 0.35 0.07 15 1 -0.25 -0.21 0.09 -0.08 0.09 -0.05 -0.03 -0.04 0.29 16 1 -0.18 0.17 -0.10 -0.04 0.25 -0.13 -0.03 0.03 0.25 17 7 0.12 -0.07 0.04 0.08 0.11 -0.06 0.01 -0.07 -0.13 10 11 12 A A A Frequencies -- 735.9206 939.8488 939.9488 Red. masses -- 4.0024 2.6866 2.6864 Frc consts -- 1.2771 1.3982 1.3984 IR Inten -- 0.0000 21.8414 21.8515 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.17 -0.08 -0.13 0.12 0.09 -0.11 0.11 0.00 2 1 0.17 -0.16 -0.07 -0.06 0.06 -0.06 -0.14 0.09 0.14 3 1 0.16 -0.17 -0.07 0.03 -0.01 -0.09 -0.18 0.21 0.16 4 1 0.17 -0.16 -0.08 -0.24 0.26 0.08 0.16 -0.17 0.01 5 6 -0.24 -0.09 -0.06 -0.07 -0.08 -0.01 0.03 -0.01 -0.05 6 1 -0.22 -0.09 -0.05 -0.40 -0.08 -0.10 0.09 0.08 0.14 7 1 -0.23 -0.07 -0.05 0.18 0.16 0.01 0.23 0.09 0.17 8 1 -0.22 -0.08 -0.07 -0.03 0.10 -0.03 -0.39 -0.11 -0.02 9 6 0.02 0.03 0.26 0.03 -0.05 -0.06 0.03 0.02 0.22 10 1 0.02 0.03 0.24 -0.06 0.11 0.08 0.01 0.06 0.26 11 1 0.01 0.04 0.24 -0.06 0.00 -0.43 -0.05 0.02 0.02 12 1 0.01 0.02 0.24 -0.06 0.10 0.20 -0.04 0.01 0.16 13 6 0.04 0.23 -0.12 0.07 0.13 -0.07 0.00 -0.09 -0.02 14 1 0.04 0.21 -0.12 -0.08 0.08 -0.06 0.02 0.32 -0.08 15 1 0.03 0.22 -0.11 -0.10 -0.11 0.06 -0.05 -0.27 0.24 16 1 0.05 0.21 -0.11 0.02 0.35 -0.16 -0.06 -0.04 0.14 17 7 0.00 0.00 0.00 0.15 -0.17 0.08 0.07 -0.05 -0.22 13 14 15 A A A Frequencies -- 940.1027 1076.6508 1076.7521 Red. masses -- 2.6865 1.1939 1.1939 Frc consts -- 1.3989 0.8154 0.8155 IR Inten -- 21.8145 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 0.06 0.04 0.04 -0.01 -0.04 0.06 2 1 -0.21 0.32 0.11 0.25 -0.33 -0.17 0.00 0.09 -0.15 3 1 0.28 -0.14 -0.06 -0.23 0.05 -0.06 0.23 -0.23 -0.20 4 1 0.15 0.02 -0.03 -0.29 0.08 0.06 -0.20 0.31 0.04 5 6 0.21 0.05 0.06 0.03 -0.07 -0.02 0.00 0.03 -0.05 6 1 -0.03 0.04 -0.03 -0.32 0.01 0.02 0.23 0.08 0.13 7 1 0.24 0.10 0.03 0.38 0.22 0.11 -0.02 -0.06 0.11 8 1 0.15 0.11 0.06 -0.21 0.11 -0.03 -0.22 -0.14 -0.01 9 6 -0.04 -0.03 0.05 -0.04 0.03 0.00 -0.06 0.03 0.00 10 1 0.03 0.02 -0.35 0.04 -0.10 -0.15 0.06 -0.12 -0.24 11 1 0.09 0.10 0.06 0.06 0.02 0.27 0.09 0.03 0.35 12 1 0.10 0.08 0.34 0.09 -0.05 -0.11 0.13 -0.06 -0.11 13 6 -0.01 0.14 -0.10 -0.05 0.00 -0.02 0.06 -0.02 -0.02 14 1 0.12 0.25 -0.12 0.12 0.08 -0.04 -0.13 0.13 -0.03 15 1 0.09 0.22 -0.04 0.11 0.16 -0.02 -0.13 -0.31 0.17 16 1 0.03 -0.16 0.13 0.00 -0.25 0.13 -0.04 0.29 -0.05 17 7 -0.17 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.9496 1183.5767 1183.7513 Red. masses -- 1.1940 1.3055 1.3054 Frc consts -- 0.8159 1.0775 1.0777 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.02 0.01 -0.08 -0.06 -0.06 0.01 2 1 0.06 -0.11 0.02 -0.11 0.06 0.18 -0.19 0.27 0.04 3 1 -0.15 0.11 0.07 -0.07 0.16 0.17 0.28 -0.16 -0.05 4 1 0.02 -0.11 0.00 0.26 -0.26 -0.07 0.12 0.10 -0.03 5 6 0.01 0.01 -0.06 0.01 -0.06 0.05 0.03 -0.04 -0.06 6 1 0.18 0.10 0.16 -0.34 -0.09 -0.12 -0.08 0.07 0.12 7 1 0.08 -0.01 0.15 0.15 0.13 -0.08 0.28 0.11 0.16 8 1 -0.32 -0.14 -0.02 0.15 0.19 0.01 -0.32 -0.02 -0.05 9 6 -0.04 -0.07 0.01 -0.06 0.05 0.00 0.05 0.06 -0.01 10 1 -0.01 0.09 -0.36 0.05 -0.14 -0.19 0.01 -0.05 0.32 11 1 0.11 0.13 -0.11 0.06 0.03 0.36 -0.10 -0.12 0.04 12 1 0.10 0.11 0.41 0.12 -0.07 -0.17 -0.10 -0.06 -0.32 13 6 0.01 0.03 0.07 0.08 0.00 0.03 -0.03 0.04 0.07 14 1 -0.09 -0.40 0.14 -0.17 -0.13 0.07 0.01 -0.32 0.12 15 1 -0.04 0.11 -0.22 -0.13 -0.20 0.00 0.03 0.23 -0.22 16 1 0.06 0.13 -0.24 0.02 0.32 -0.18 0.06 -0.06 -0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.6583 1305.7124 1305.7946 Red. masses -- 2.0678 2.0674 2.0680 Frc consts -- 2.0769 2.0767 2.0776 IR Inten -- 1.0859 1.0866 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.10 -0.06 0.04 0.01 0.07 0.08 -0.01 2 1 0.12 -0.01 -0.28 -0.03 -0.02 0.02 0.20 -0.30 0.01 3 1 0.00 -0.19 -0.25 0.06 0.01 0.00 -0.31 0.15 -0.02 4 1 -0.25 0.26 0.09 0.09 -0.05 0.01 -0.20 -0.21 0.05 5 6 0.01 -0.01 0.10 -0.07 0.07 0.02 0.04 0.07 -0.02 6 1 -0.15 -0.16 -0.23 0.28 -0.06 -0.10 0.18 0.06 0.02 7 1 -0.09 0.06 -0.26 -0.29 -0.12 -0.05 -0.15 -0.15 0.07 8 1 0.28 0.16 0.06 0.22 -0.17 0.04 -0.06 -0.19 0.02 9 6 0.02 -0.01 0.07 -0.08 0.07 0.01 0.07 0.08 -0.01 10 1 0.01 0.06 -0.03 0.08 -0.25 -0.19 0.05 -0.11 0.33 11 1 -0.03 0.02 -0.11 0.05 0.05 0.35 -0.19 -0.21 0.06 12 1 -0.05 -0.02 0.02 0.24 -0.09 -0.17 -0.15 -0.04 -0.32 13 6 0.02 0.01 0.10 -0.08 0.06 0.02 0.06 0.06 0.01 14 1 -0.09 -0.26 0.14 0.23 -0.18 0.04 -0.16 -0.13 0.05 15 1 -0.10 0.04 -0.25 0.09 0.30 -0.13 -0.14 -0.13 -0.05 16 1 0.09 0.10 -0.27 0.06 -0.31 -0.05 0.05 0.15 -0.10 17 7 -0.04 0.01 -0.22 0.17 -0.14 -0.04 -0.14 -0.17 0.02 22 23 24 A A A Frequencies -- 1454.7146 1454.8117 1454.9311 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4271 1.4273 1.4275 IR Inten -- 5.3903 5.4125 5.4050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 0.04 -0.03 -0.01 0.01 0.00 -0.01 2 1 0.16 -0.35 -0.17 -0.09 0.22 0.10 -0.02 0.02 0.04 3 1 0.31 -0.16 -0.21 -0.23 0.10 0.11 -0.05 0.03 0.03 4 1 0.30 -0.28 0.03 -0.22 0.17 -0.01 -0.04 0.01 0.00 5 6 -0.06 -0.03 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.01 6 1 0.34 0.01 0.18 0.25 -0.01 0.10 0.14 0.01 0.07 7 1 0.29 0.24 0.14 0.18 0.16 0.08 0.10 0.08 0.07 8 1 0.36 0.13 -0.05 0.27 0.07 -0.03 0.13 0.02 -0.02 9 6 0.01 0.00 -0.01 0.00 -0.01 -0.07 0.00 0.01 0.05 10 1 -0.01 0.02 0.04 -0.11 -0.01 0.40 0.09 -0.02 -0.26 11 1 0.00 -0.01 0.02 0.12 -0.06 0.39 -0.11 0.02 -0.26 12 1 -0.02 0.02 0.03 0.05 0.19 0.35 -0.04 -0.13 -0.26 13 6 0.01 0.01 0.00 0.00 -0.02 0.02 -0.01 -0.08 0.04 14 1 -0.04 -0.05 0.01 0.02 0.11 -0.01 0.09 0.47 -0.06 15 1 -0.04 -0.05 0.03 0.05 0.09 -0.10 0.21 0.31 -0.28 16 1 0.01 -0.03 0.04 -0.01 0.10 -0.10 -0.08 0.38 -0.27 17 7 -0.03 0.01 0.00 -0.01 -0.02 -0.03 -0.01 -0.03 0.02 25 26 27 A A A Frequencies -- 1486.8089 1486.8564 1486.9423 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3595 1.3596 1.3597 IR Inten -- 0.0001 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.03 2 1 -0.07 0.20 0.07 0.03 0.00 -0.14 -0.02 -0.20 0.37 3 1 -0.14 -0.14 -0.34 -0.05 0.04 0.07 0.29 0.00 0.07 4 1 -0.14 -0.34 0.07 0.13 0.10 -0.02 -0.28 -0.02 0.00 5 6 0.01 -0.02 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 6 1 -0.11 0.21 0.36 -0.25 0.06 -0.02 0.01 -0.01 -0.01 7 1 -0.16 -0.20 0.02 0.01 -0.15 0.40 0.01 0.01 -0.02 8 1 0.06 0.34 -0.06 0.25 -0.25 0.00 -0.01 -0.01 0.00 9 6 -0.03 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.00 10 1 -0.03 -0.08 0.17 -0.09 0.11 0.14 -0.13 0.39 -0.06 11 1 0.11 0.19 -0.14 0.21 0.25 -0.07 0.19 0.11 0.16 12 1 0.30 -0.09 -0.05 0.18 -0.11 -0.12 -0.25 -0.05 -0.15 13 6 -0.01 0.01 0.01 0.03 0.00 0.02 -0.01 0.02 0.03 14 1 0.18 0.01 -0.01 -0.31 0.21 0.00 0.25 0.14 -0.02 15 1 -0.04 -0.06 0.08 -0.19 -0.06 -0.35 -0.21 -0.17 -0.03 16 1 0.05 -0.03 -0.16 0.07 -0.20 0.09 0.15 -0.19 -0.32 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.7873 1501.8251 1511.9383 Red. masses -- 1.0343 1.0344 1.1772 Frc consts -- 1.3744 1.3746 1.5856 IR Inten -- 0.0007 0.0002 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 -0.01 0.02 -0.04 0.04 0.02 2 1 0.08 -0.11 -0.18 0.00 0.21 -0.27 0.10 -0.24 -0.12 3 1 0.02 0.12 0.25 -0.26 -0.03 -0.14 0.23 -0.10 -0.14 4 1 0.20 0.28 -0.05 0.19 -0.08 0.01 0.21 -0.19 0.03 5 6 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.06 0.02 0.01 6 1 -0.10 0.17 0.29 -0.20 0.03 -0.04 -0.25 0.00 -0.12 7 1 -0.14 -0.17 0.03 0.02 -0.11 0.32 -0.20 -0.18 -0.11 8 1 0.07 0.26 -0.05 0.21 -0.21 0.01 -0.27 -0.08 0.04 9 6 0.01 0.02 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.06 10 1 0.12 -0.22 -0.12 -0.04 0.25 -0.15 -0.09 0.00 0.27 11 1 -0.24 -0.25 0.01 0.02 -0.08 0.19 0.10 -0.04 0.27 12 1 -0.09 0.12 0.17 -0.34 0.04 -0.04 0.04 0.14 0.25 13 6 0.00 0.01 0.02 -0.02 0.00 -0.01 -0.01 -0.05 0.03 14 1 0.15 0.16 -0.02 0.31 -0.13 -0.01 0.06 0.28 -0.03 15 1 -0.21 -0.16 -0.08 0.10 -0.01 0.28 0.13 0.19 -0.17 16 1 0.14 -0.20 -0.25 -0.01 0.13 -0.17 -0.05 0.23 -0.17 17 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 -- 1531.8484 1531.9003 1531.9951 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4629 1.4630 1.4631 IR Inten -- 53.4384 53.4087 53.4110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 0.01 0.02 2 1 0.04 0.04 -0.25 0.06 0.03 -0.28 -0.08 0.29 -0.08 3 1 -0.16 0.07 0.09 -0.16 0.07 0.10 -0.24 -0.12 -0.31 4 1 0.22 0.12 -0.02 0.26 0.12 -0.03 0.04 -0.31 0.05 5 6 0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 6 1 0.16 0.09 0.24 0.20 -0.15 -0.21 0.14 -0.10 -0.13 7 1 -0.14 -0.02 -0.30 0.12 0.21 -0.19 0.06 0.14 -0.15 8 1 -0.16 0.38 -0.04 -0.19 -0.11 0.04 -0.15 -0.06 0.02 9 6 0.01 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 10 1 -0.14 0.39 -0.02 -0.05 -0.05 0.21 0.05 -0.01 -0.16 11 1 0.23 0.15 0.18 0.13 0.21 -0.18 -0.12 -0.17 0.09 12 1 -0.20 -0.08 -0.21 0.30 -0.11 -0.09 -0.19 0.08 0.07 13 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 0.02 14 1 -0.18 -0.02 0.01 0.33 0.06 -0.03 -0.15 0.28 -0.02 15 1 0.06 0.09 -0.09 -0.11 -0.16 0.14 -0.25 -0.12 -0.31 16 1 -0.05 0.04 0.17 0.10 -0.06 -0.32 0.12 -0.29 -0.02 17 7 0.01 -0.05 0.01 -0.04 0.00 0.03 0.03 0.02 0.04 34 35 36 A A A Frequencies -- 3087.2825 3087.3281 3087.3455 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7858 5.7860 5.7861 IR Inten -- 1.0647 1.0655 1.0650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.02 -0.01 2 1 0.13 0.05 0.04 0.12 0.05 0.03 -0.41 -0.16 -0.11 3 1 -0.03 -0.13 0.07 -0.02 -0.10 0.06 0.09 0.39 -0.22 4 1 -0.01 -0.02 -0.16 -0.01 -0.01 -0.13 0.04 0.05 0.45 5 6 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.07 0.42 -0.23 -0.01 -0.09 0.05 -0.01 -0.05 0.02 7 1 0.32 -0.33 -0.15 -0.08 0.08 0.03 -0.03 0.03 0.01 8 1 0.02 0.06 0.48 0.00 -0.01 -0.12 0.00 -0.01 -0.06 9 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 10 1 0.24 0.09 0.05 0.23 0.08 0.05 0.32 0.11 0.07 11 1 -0.19 0.18 0.07 -0.18 0.17 0.07 -0.23 0.22 0.09 12 1 -0.05 -0.24 0.12 -0.04 -0.22 0.11 -0.06 -0.30 0.15 13 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 14 1 0.00 -0.01 -0.07 0.03 0.08 0.48 0.00 -0.01 -0.07 15 1 -0.05 0.04 0.02 0.34 -0.32 -0.15 -0.04 0.04 0.02 16 1 0.05 0.02 0.01 -0.45 -0.15 -0.12 0.06 0.02 0.02 17 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 -- 3095.8368 3188.4982 3188.5333 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8304 6.6416 6.6417 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.04 -0.04 -0.01 0.00 0.02 -0.05 2 1 -0.26 -0.10 -0.07 0.42 0.16 0.11 0.06 0.03 0.01 3 1 0.05 0.25 -0.14 0.05 0.24 -0.14 -0.07 -0.32 0.17 4 1 0.02 0.03 0.29 0.01 0.02 0.18 0.04 0.05 0.43 5 6 -0.02 -0.01 -0.01 -0.02 0.06 0.01 -0.01 0.00 0.03 6 1 0.04 0.25 -0.14 -0.06 -0.32 0.18 0.02 0.13 -0.07 7 1 0.19 -0.20 -0.09 0.33 -0.34 -0.15 0.05 -0.05 -0.02 8 1 0.01 0.04 0.28 -0.01 -0.01 -0.12 -0.01 -0.03 -0.22 9 6 0.00 0.00 0.02 0.02 -0.01 0.00 0.04 -0.04 0.00 10 1 -0.27 -0.10 -0.06 -0.11 -0.04 -0.03 -0.23 -0.09 -0.05 11 1 0.20 -0.19 -0.08 -0.14 0.14 0.06 -0.33 0.32 0.13 12 1 0.05 0.25 -0.13 0.02 0.07 -0.04 0.05 0.20 -0.10 13 6 0.00 0.02 -0.01 0.04 -0.01 0.00 -0.04 0.02 0.03 14 1 0.02 0.04 0.28 0.00 -0.01 -0.05 -0.02 -0.03 -0.22 15 1 0.20 -0.19 -0.09 -0.20 0.19 0.09 0.28 -0.26 -0.12 16 1 -0.26 -0.09 -0.07 -0.31 -0.11 -0.09 0.16 0.06 0.05 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.5787 3189.4256 3189.4534 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6534 6.6536 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.01 -0.04 -0.03 -0.04 0.02 2 1 -0.11 -0.04 -0.03 0.28 0.11 0.07 0.26 0.10 0.08 3 1 -0.02 -0.11 0.06 -0.02 -0.09 0.04 0.08 0.35 -0.20 4 1 0.00 0.00 0.01 0.03 0.04 0.41 -0.02 -0.02 -0.12 5 6 0.01 0.01 -0.05 0.01 -0.04 0.02 0.02 -0.01 -0.05 6 1 -0.04 -0.28 0.14 0.06 0.33 -0.18 -0.01 -0.11 0.05 7 1 -0.07 0.08 0.03 -0.18 0.18 0.09 -0.18 0.19 0.08 8 1 0.02 0.05 0.42 0.00 -0.02 -0.10 0.02 0.05 0.40 9 6 -0.04 -0.05 0.01 -0.02 0.04 0.00 0.04 0.03 -0.01 10 1 0.39 0.14 0.09 0.08 0.04 0.02 -0.35 -0.12 -0.08 11 1 -0.02 0.01 0.01 0.25 -0.24 -0.10 -0.06 0.07 0.03 12 1 0.07 0.39 -0.20 -0.05 -0.24 0.12 -0.04 -0.25 0.12 13 6 0.02 0.02 0.04 0.04 0.01 0.03 -0.03 0.02 0.03 14 1 -0.03 -0.07 -0.43 -0.01 -0.05 -0.30 -0.02 -0.04 -0.27 15 1 0.09 -0.08 -0.03 -0.06 0.06 0.04 0.27 -0.25 -0.11 16 1 -0.28 -0.09 -0.07 -0.37 -0.12 -0.10 0.09 0.04 0.03 17 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 -- 3194.4287 3194.4882 3194.4994 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6662 6.6665 6.6665 IR Inten -- 0.7927 0.7927 0.7926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.03 -0.03 -0.01 -0.05 2 1 -0.02 -0.01 -0.01 0.27 0.10 0.08 0.36 0.14 0.09 3 1 -0.01 -0.05 0.03 0.09 0.42 -0.23 -0.02 -0.05 0.02 4 1 0.00 0.00 0.02 -0.02 -0.03 -0.19 0.03 0.05 0.46 5 6 -0.02 0.05 0.02 0.00 -0.03 0.04 0.01 0.00 -0.04 6 1 -0.04 -0.23 0.13 0.06 0.33 -0.17 -0.02 -0.16 0.08 7 1 0.32 -0.32 -0.14 -0.03 0.03 0.02 -0.08 0.09 0.03 8 1 -0.01 -0.02 -0.20 -0.01 -0.04 -0.31 0.02 0.04 0.33 9 6 -0.04 0.04 0.00 -0.03 -0.04 0.01 -0.03 -0.01 0.00 10 1 0.18 0.07 0.04 0.35 0.12 0.08 0.23 0.08 0.06 11 1 0.33 -0.32 -0.13 -0.01 0.00 0.00 0.09 -0.10 -0.04 12 1 -0.05 -0.24 0.12 0.07 0.36 -0.18 0.01 0.08 -0.04 13 6 -0.04 0.02 0.03 -0.02 0.01 0.01 -0.03 -0.02 -0.04 14 1 -0.02 -0.03 -0.22 -0.01 -0.01 -0.06 0.03 0.07 0.43 15 1 0.31 -0.30 -0.14 0.14 -0.13 -0.06 -0.02 0.01 0.00 16 1 0.20 0.07 0.06 0.15 0.05 0.04 0.38 0.13 0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.85317 390.85443 390.85601 X 0.99918 0.03947 0.00905 Y -0.03992 0.99756 0.05724 Z -0.00677 -0.05756 0.99832 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61744 4.61743 4.61741 Zero-point vibrational energy 430850.1 (Joules/Mol) 102.97564 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.55 415.40 416.03 416.48 519.22 (Kelvin) 519.43 655.63 655.81 655.91 1058.82 1352.23 1352.37 1352.60 1549.06 1549.20 1549.49 1702.90 1703.15 1878.55 1878.63 1878.74 2093.01 2093.15 2093.32 2139.18 2139.25 2139.38 2160.73 2160.79 2175.34 2203.99 2204.06 2204.20 4441.91 4441.97 4442.00 4454.21 4587.53 4587.58 4587.65 4588.87 4588.91 4596.06 4596.15 4596.17 Zero-point correction= 0.164102 (Hartree/Particle) Thermal correction to Energy= 0.170749 Thermal correction to Enthalpy= 0.171693 Thermal correction to Gibbs Free Energy= 0.135172 Sum of electronic and zero-point Energies= -214.017172 Sum of electronic and thermal Energies= -214.010525 Sum of electronic and thermal Enthalpies= -214.009581 Sum of electronic and thermal Free Energies= -214.046103 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.147 24.851 76.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.369 18.889 12.448 Vibration 1 0.631 1.863 2.296 Vibration 2 0.685 1.695 1.481 Vibration 3 0.686 1.694 1.479 Vibration 4 0.686 1.693 1.477 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.668887D-62 -62.174647 -143.162416 Total V=0 0.202737D+14 13.306933 30.640346 Vib (Bot) 0.305020D-74 -74.515672 -171.578676 Vib (Bot) 1 0.109526D+01 0.039516 0.090990 Vib (Bot) 2 0.662821D+00 -0.178604 -0.411250 Vib (Bot) 3 0.661658D+00 -0.179366 -0.413006 Vib (Bot) 4 0.660834D+00 -0.179908 -0.414253 Vib (Bot) 5 0.507612D+00 -0.294468 -0.678038 Vib (Bot) 6 0.507351D+00 -0.294691 -0.678552 Vib (Bot) 7 0.374590D+00 -0.426444 -0.981924 Vib (Bot) 8 0.374446D+00 -0.426611 -0.982309 Vib (Bot) 9 0.374367D+00 -0.426702 -0.982518 Vib (V=0) 0.924502D+01 0.965908 2.224086 Vib (V=0) 1 0.170399D+01 0.231467 0.532972 Vib (V=0) 2 0.133026D+01 0.123937 0.285374 Vib (V=0) 3 0.132933D+01 0.123633 0.284677 Vib (V=0) 4 0.132867D+01 0.123419 0.284182 Vib (V=0) 5 0.121251D+01 0.083685 0.192692 Vib (V=0) 6 0.121232D+01 0.083619 0.192539 Vib (V=0) 7 0.112475D+01 0.051057 0.117564 Vib (V=0) 8 0.112467D+01 0.051024 0.117487 Vib (V=0) 9 0.112462D+01 0.051006 0.117446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874720D+05 4.941869 11.379074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006744 0.000001006 -0.000001953 2 1 0.000003314 0.000001118 0.000001330 3 1 0.000000422 -0.000000100 0.000001620 4 1 -0.000000785 0.000001239 -0.000000878 5 6 0.000000609 -0.000007740 0.000001097 6 1 0.000000116 0.000004287 0.000000397 7 1 -0.000000287 -0.000000527 0.000000267 8 1 -0.000000657 -0.000001503 0.000000973 9 6 -0.000001011 0.000003686 -0.000004691 10 1 -0.000000075 -0.000001817 -0.000003940 11 1 -0.000002664 -0.000000734 0.000004133 12 1 -0.000000527 -0.000000082 -0.000000313 13 6 -0.000000014 0.000000444 -0.000001021 14 1 0.000000665 0.000000703 0.000002097 15 1 0.000000659 -0.000003593 0.000000297 16 1 -0.000003715 -0.000002834 0.000003384 17 7 0.000010694 0.000006447 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010694 RMS 0.000002976 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 --- 0.00128 0.00337 0.00338 0.00339 0.01071 Eigenvalues --- 0.01072 0.01713 0.01713 0.01714 0.05295 Eigenvalues --- 0.06374 0.06375 0.06378 0.06860 0.06862 Eigenvalues --- 0.06864 0.07901 0.07902 0.10818 0.10820 Eigenvalues --- 0.10820 0.11208 0.11209 0.11209 0.13245 Eigenvalues --- 0.13245 0.19573 0.19575 0.19576 0.23927 Eigenvalues --- 0.42138 0.42141 0.42149 0.61862 0.67069 Eigenvalues --- 0.67072 0.67084 0.77901 0.77902 0.77906 Eigenvalues --- 0.90607 0.90613 0.90620 0.94097 0.94098 Angle between quadratic step and forces= 75.24 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000003 -0.000006 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.02918 -0.00001 0.00000 -0.00004 -0.00005 2.02913 Y1 -1.84757 0.00000 0.00000 0.00000 0.00000 -1.84756 Z1 -0.77792 0.00000 0.00000 -0.00006 -0.00007 -0.77799 X2 3.86893 0.00000 0.00000 -0.00001 -0.00001 3.86892 Y2 -1.06771 0.00000 0.00000 -0.00004 -0.00004 -1.06775 Z2 -0.27677 0.00000 0.00000 -0.00007 -0.00008 -0.27685 X3 1.72411 0.00000 0.00000 -0.00006 -0.00006 1.72405 Y3 -3.62882 0.00000 0.00000 0.00001 0.00001 -3.62881 Z3 0.21109 0.00000 0.00000 -0.00005 -0.00006 0.21103 X4 1.91799 0.00000 0.00000 -0.00008 -0.00009 1.91790 Y4 -2.14222 0.00000 0.00000 0.00003 0.00003 -2.14219 Z4 -2.81382 0.00000 0.00000 -0.00006 -0.00007 -2.81389 X5 -2.56009 0.00000 0.00000 -0.00001 -0.00001 -2.56010 Y5 -1.05615 -0.00001 0.00000 -0.00002 -0.00001 -1.05616 Z5 -0.68319 0.00000 0.00000 0.00003 0.00003 -0.68316 X6 -2.82947 0.00000 0.00000 -0.00010 -0.00010 -2.82957 Y6 -2.84365 0.00000 0.00000 0.00019 0.00019 -2.84346 Z6 0.30490 0.00000 0.00000 0.00036 0.00036 0.30525 X7 -4.01096 0.00000 0.00000 0.00002 0.00002 -4.01094 Y7 0.29104 0.00000 0.00000 0.00012 0.00013 0.29117 Z7 -0.11386 0.00000 0.00000 -0.00024 -0.00024 -0.11410 X8 -2.63575 0.00000 0.00000 0.00004 0.00004 -2.63571 Y8 -1.35673 0.00000 0.00000 -0.00038 -0.00037 -1.35710 Z8 -2.71985 0.00000 0.00000 0.00009 0.00009 -2.71977 X9 0.13167 0.00000 0.00000 0.00002 0.00003 0.13170 Y9 0.42628 0.00000 0.00000 0.00000 0.00000 0.42628 Z9 2.81728 0.00000 0.00000 -0.00004 -0.00005 2.81724 X10 1.98617 0.00000 0.00000 0.00003 0.00004 1.98621 Y10 1.18845 0.00000 0.00000 0.00000 0.00001 1.18846 Z10 3.29062 0.00000 0.00000 -0.00011 -0.00012 3.29050 X11 -1.34003 0.00000 0.00000 -0.00001 0.00000 -1.34003 Y11 1.76212 0.00000 0.00000 -0.00007 -0.00006 1.76206 Z11 3.35919 0.00000 0.00000 0.00006 0.00006 3.35926 X12 -0.15877 0.00000 0.00000 0.00009 0.00010 -0.15867 Y12 -1.37262 0.00000 0.00000 -0.00003 -0.00002 -1.37264 Z12 3.77836 0.00000 0.00000 -0.00007 -0.00007 3.77829 X13 0.39924 0.00000 0.00000 0.00002 0.00002 0.39926 Y13 2.47742 0.00000 0.00000 0.00003 0.00003 2.47745 Z13 -1.35617 0.00000 0.00000 0.00004 0.00003 -1.35613 X14 0.30059 0.00000 0.00000 0.00039 0.00038 0.30097 Y14 2.14926 0.00000 0.00000 0.00006 0.00006 2.14932 Z14 -3.38758 0.00000 0.00000 0.00002 0.00001 -3.38757 X15 -1.07450 0.00000 0.00000 -0.00018 -0.00018 -1.07468 Y15 3.79733 0.00000 0.00000 -0.00011 -0.00011 3.79722 Z15 -0.78170 0.00000 0.00000 -0.00017 -0.00017 -0.78187 X16 2.25170 0.00000 0.00000 -0.00014 -0.00014 2.25156 Y16 3.22361 0.00000 0.00000 0.00014 0.00014 3.22375 Z16 -0.85054 0.00000 0.00000 0.00041 0.00039 -0.85014 X17 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 Y17 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Z17 -0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.570630D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|NL41 1|02-Mar-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9||[N(CH3)4]+ frequency||1,1|C,1.073796,-0.977691,-0.411 66|H,2.047351,-0.565007,-0.146459|H,0.912361,-1.920287,0.111704|H,1.01 4955,-1.133616,-1.48901|C,-1.354742,-0.558888,-0.361528|H,-1.497293,-1 .504796,0.161344|H,-2.122508,0.154012,-0.060253|H,-1.394777,-0.717948, -1.439284|C,0.069678,0.225579,1.490843|H,1.051034,0.628901,1.741322|H, -0.709115,0.932474,1.777609|H,-0.084019,-0.726359,1.999424|C,0.211269, 1.310994,-0.717652|H,0.159065,1.137339,-1.792632|H,-0.568602,2.009458, -0.41366|H,1.191549,1.705863,-0.450084|N,-0.000002,0.,-0.000005||Versi on=EM64W-G09RevD.01|State=1-A|HF=-214.1812745|RMSD=8.253e-010|RMSF=2.9 76e-006|ZeroPoint=0.1641021|Thermal=0.170749|Dipole=-0.000001,-0.00000 27,0.0000063|DipoleDeriv=0.2530911,-0.1660631,-0.069924,-0.1660629,0.2 21919,0.0636537,-0.0699241,0.0636634,0.0975162,0.0237937,-0.0077536,-0 .0092668,-0.0570226,0.0369143,-0.0390732,-0.0334834,-0.0359188,0.08918 55,0.0619897,-0.0334282,0.0503025,0.0079058,0.0293247,0.0276619,0.0327 919,0.0594477,0.0585893,0.0711883,0.0223254,-0.0489674,0.0302671,0.087 1774,0.0186426,-0.0072486,-0.0163056,-0.008476,0.3610131,0.1197506,0.0 774794,0.1197354,0.1200806,0.0319701,0.0774735,0.0319662,0.0913927,0.0 643929,0.0231981,-0.0381955,-0.0192646,0.0241746,0.0434625,-0.0113459, 0.0658755,0.0613351,0.0463848,0.0028197,-0.0026222,0.0520937,0.0156189 ,-0.0425602,0.0216028,-0.0457155,0.0878911,0.0584175,-0.0124342,0.0496 087,-0.019255,0.102083,0.002715,-0.00145,-0.0165269,-0.010621,0.071477 8,0.0024888,0.0164331,0.0024828,0.0787756,0.053193,0.0164438,0.0532017 ,0.4223003,-0.0021974,-0.0438049,-0.0142373,-0.0369739,0.0934267,-0.01 20959,0.0368325,0.0071573,0.0586569,0.0331621,0.065569,0.0108406,0.057 6166,0.0572017,-0.0185027,-0.030888,0.0164482,0.0595311,0.1053833,-0.0 214815,0.0052599,-0.0203569,-0.0134553,0.03663,-0.0040843,-0.0175667,0 .0579752,0.0777397,0.0437858,-0.0239893,0.0437882,0.3425611,-0.1488395 ,-0.0239706,-0.1488428,0.1521939,0.1066942,-0.0117155,-0.0125486,-0.01 28393,0.0417741,-0.059857,-0.0031949,-0.0056674,0.0014186,0.0252796,0. 0518521,0.0424088,0.0105127,0.0545927,0.0149559,0.0599187,-0.0168436,0 .0700284,0.0050785,-0.0351623,-0.0325782,0.0072833,0.070759,0.0280287, -0.0594485,0.00562,0.0740595,-0.362889,0.0000538,-0.0000035,0.0000897, -0.362928,0.0000153,-0.0000249,0.0000073,-0.3629769|Polar=47.6130594,0 .0000385,47.6132463,0.0001198,-0.000005,47.6128834|PG=C01 [X(C4H12N1)] |NImag=0||0.52908247,0.10020342,0.54788351,0.04219490,-0.03840160,0.62 294677,-0.26674611,-0.09471879,-0.06038636,0.29078147,-0.10586654,-0.0 9660582,-0.02930008,0.10063769,0.10025078,-0.06587025,-0.02859141,-0.0 6906295,0.06502856,0.03234040,0.06759398,-0.05896644,-0.04679167,0.026 09524,-0.00105785,-0.02372592,0.01497650,0.06200305,-0.03743964,-0.253 94998,0.11484507,-0.00115435,-0.00736077,0.00548093,0.03734419,0.27536 178,0.02213594,0.12203236,-0.11949687,-0.00114022,-0.00862632,0.004629 95,-0.02694089,-0.12522885,0.12130752,-0.05215660,-0.00398143,-0.02697 320,0.00166913,-0.00279759,-0.02824677,0.00042238,0.00035018,0.0053385 4,0.05521571,-0.00218901,-0.05461737,-0.02976352,-0.00038814,-0.001185 94,-0.01192765,0.00197137,0.00716907,0.02729796,-0.00283534,0.05774204 ,-0.01753558,-0.03766375,-0.32561018,0.00014369,0.00057506,-0.00427133 ,-0.00190096,-0.00291904,-0.01138162,0.01880603,0.04105749,0.34571418, -0.03633719,-0.00250474,-0.00363328,-0.00130902,0.00237035,0.00109645, 0.00166239,-0.00173614,-0.00028500,0.00155798,-0.00136786,-0.00102954, 0.46387839,0.01947813,0.01076186,0.00596485,0.00409505,-0.00350114,-0. 00133943,0.00172219,0.00030563,0.00003066,0.00048893,0.00015615,0.0003 8343,-0.07229310,0.60925851,0.00717271,0.00455987,0.00386142,0.0019441 4,-0.00145041,-0.00082934,-0.00057316,0.00012343,-0.00011407,0.0018719 5,-0.00005517,0.00014572,-0.04675935,-0.01933210,0.62662839,0.00154816 ,-0.00215531,0.00049591,0.00017591,0.00021708,-0.00014424,-0.00069593, 0.00050597,-0.00022605,-0.00018315,0.00013957,0.00007527,-0.05293213,- 0.01931228,0.01108912,0.06107033,0.00130369,0.00045397,-0.00012366,0.0 0000091,0.00015019,-0.00017258,-0.00002882,0.00063304,0.00003297,-0.00 008745,0.00001826,-0.00003226,-0.02893338,-0.26029903,0.11723630,0.033 32893,0.27676917,0.00021863,0.00001882,-0.00014075,0.00003417,-0.00029 695,-0.00003789,0.00027589,-0.00006206,0.00042289,0.00001311,0.0002557 6,-0.00015928,0.01717345,0.12231477,-0.11904628,-0.01393975,-0.1273807 0,0.12070655,-0.00374383,-0.00407791,-0.00222881,-0.00097549,0.0013387 4,0.00055303,0.00010187,0.00000782,-0.00013732,0.00010694,-0.00012204, 0.00006964,-0.18013804,0.12345668,0.05241184,0.00552092,-0.00320519,-0 .00187312,0.20159399,-0.00235339,-0.00120494,-0.00062478,-0.00060605,0 .00105819,0.00015639,-0.00021205,0.00022530,-0.00025810,-0.00009559,-0 .00015640,0.00007987,0.13460907,-0.17825063,-0.05403361,0.01867291,-0. 01451694,-0.00940786,-0.13556673,0.18433821,-0.00138173,-0.00073512,-0 .00069113,-0.00040281,0.00028119,0.00077321,0.00007125,-0.00020967,-0. 00003874,-0.00023429,0.00004390,0.00033825,0.05789328,-0.05474923,-0.0 7398379,-0.01217803,0.01017627,0.00520613,-0.05678056,0.05855968,0.072 69221,0.00164835,-0.00101924,-0.00184818,0.00015444,-0.00000987,0.0002 4278,-0.00017607,0.00015607,0.00007560,-0.00071766,0.00016610,0.000395 87,-0.05016678,0.00081988,0.00437954,0.00063206,0.00187497,0.00364235, 0.00325534,0.00140569,0.02232446,0.05746426,0.00084366,0.00003355,0.00 053896,0.00001321,-0.00019602,-0.00004143,-0.00005982,0.00001016,0.000 24980,0.00025019,0.00046412,0.00004246,-0.00072071,-0.05575313,-0.0351 7191,0.00151847,0.00697696,0.02760033,-0.00169301,-0.00172288,-0.02062 845,0.00477234,0.05507424,0.00104493,0.00005216,0.00018133,-0.00003121 ,0.00009534,0.00033061,-0.00008167,-0.00001022,-0.00015863,-0.00031299 ,0.00016904,0.00058641,-0.00716965,-0.03952139,-0.32648273,0.00033839, -0.00333640,-0.01138691,-0.00025539,0.00055363,-0.00531162,0.00766999, 0.04278152,0.34617698,0.00062752,0.00561991,0.02717473,0.00027257,0.00 039414,0.00141559,0.00043820,-0.00078335,0.00002011,-0.00380183,0.0032 3958,0.00135313,-0.00436117,-0.00675137,-0.03491547,0.00075302,0.00065 401,-0.00043855,0.00057736,-0.00033715,-0.00114336,-0.00570077,-0.0022 3374,-0.00131627,0.63861821,0.00207899,-0.00556393,-0.02618272,-0.0011 3254,0.00062612,0.00054574,-0.00011708,0.00018966,-0.00131095,0.002961 71,-0.00289038,-0.00088687,-0.00370617,-0.00228542,-0.01533496,-0.0001 2550,-0.00006124,-0.00123350,0.00118550,0.00034227,0.00093403,-0.00199 446,-0.00103546,-0.00031745,-0.00148368,0.63423575,0.00856115,-0.01058 817,-0.01678040,-0.00162257,0.00123540,0.00096379,-0.00144054,0.001758 43,0.00123146,-0.00010731,0.00033623,0.00105255,-0.01213674,-0.0067462 3,-0.01505967,0.00196404,0.00114009,0.00116475,0.00196786,0.00062837,0 .00094220,0.00047081,0.00035609,0.00109654,-0.00992743,-0.03209248,0.4 2695824,0.00076547,0.00039411,0.00089666,0.00042058,-0.00000234,0.0002 2516,-0.00007049,0.00000022,-0.00006514,0.00019566,0.00005330,-0.00003 241,0.00083083,0.00041226,0.00006045,-0.00001846,0.00010956,0.00013026 ,0.00027159,-0.00011923,0.00018681,0.00040503,-0.00009717,-0.00000550, -0.28246344,-0.09481988,-0.05612993,0.29670520,-0.00117048,-0.00003186 ,0.00006860,0.00046415,0.00014405,-0.00058432,-0.00017546,-0.00017152, -0.00006065,0.00030597,-0.00001248,0.00015836,0.00065131,-0.00010241,- 0.00079659,0.00020721,0.00031142,0.00004817,-0.00024413,0.00007454,0.0 0001086,-0.00036667,0.00050958,-0.00009823,-0.09327463,-0.08894697,-0. 02251161,0.10167850,0.08925508,-0.00212063,0.00077818,0.00113063,0.000 72542,-0.00029436,-0.00020408,0.00025864,-0.00010331,-0.00008029,0.000 12469,0.00023366,0.00010553,0.00184764,-0.00012276,-0.00636881,0.00011 013,-0.00024182,-0.00000429,0.00000651,0.00022536,-0.00005753,-0.00202 061,-0.00085778,-0.00005862,-0.04457179,-0.01815149,-0.06098388,0.0580 9344,0.02524126,0.07269683,0.00029532,-0.00056278,-0.00059482,0.000359 26,0.00002614,-0.00018895,-0.00009294,0.00002303,-0.00010288,0.0006257 4,0.00001897,-0.00005508,0.00097808,-0.00072674,-0.00082707,-0.0000339 5,-0.00005382,0.00004002,0.00019657,-0.00003247,-0.00042636,0.00006065 ,-0.00006879,0.00008488,-0.19786734,0.13305167,0.05174949,-0.01662611, 0.01920511,0.00718452,0.20528234,-0.00084061,0.00033903,-0.00065057,0. 00014337,-0.00002002,0.00006724,-0.00006288,0.00037508,0.00009429,0.00 033250,0.00036248,-0.00010496,0.00083089,-0.00018989,0.00032002,0.0001 2624,-0.00021734,-0.00008281,-0.00051737,0.00032550,-0.00045604,-0.000 32549,0.00012161,0.00015160,0.13124993,-0.16947733,-0.04604865,-0.0095 9217,0.00975099,0.00458303,-0.14212972,0.17604575,-0.00205516,0.000572 08,-0.00627457,0.00005366,0.00021387,-0.00005065,-0.00018176,-0.000189 45,0.00000655,0.00159149,-0.00148392,-0.00013240,0.00227135,0.00004080 ,0.00107064,-0.00027750,-0.00000939,-0.00007000,-0.00079247,-0.0000259 5,-0.00017315,-0.00003982,0.00026505,0.00010659,0.04230718,-0.03813760 ,-0.06502811,-0.00451234,0.00600710,0.00308979,-0.05255319,0.04968610, 0.07730992,-0.00001098,-0.00082236,0.00052242,-0.00009772,-0.00021522, 0.00009699,0.00024881,0.00037895,0.00046794,-0.00013362,0.00018559,-0. 00016250,0.00041816,0.00107520,-0.00075109,0.00009282,-0.00034611,-0.0 0052723,-0.00005515,0.00017723,-0.00006606,-0.00013310,-0.00007292,0.0 0016375,-0.05662565,-0.03606813,0.01877669,-0.00139511,-0.02479565,0.0 1416699,0.00498312,0.01989870,-0.01186339,0.05379437,-0.00011719,0.000 88249,-0.00083488,0.00003697,-0.00013391,0.00007904,-0.00001172,0.0002 7672,-0.00024845,-0.00003592,0.00020639,-0.00000861,0.00025212,0.00047 597,-0.00063146,0.00006758,0.00039749,-0.00007621,-0.00006121,-0.00018 673,0.00011228,0.00015690,0.00021766,-0.00006866,-0.03580904,-0.272157 09,0.11517697,0.00054443,-0.00763874,0.00398815,-0.00487515,-0.0145992 2,0.00856862,0.03844845,0.28460551,-0.00096516,0.00222540,0.00098799,0 .00015187,-0.00018867,-0.00009144,0.00035357,-0.00085145,-0.00018659,- 0.00015573,-0.00022100,0.00021595,0.00167806,0.00172953,0.00095573,-0. 00063017,-0.00067038,-0.00013783,-0.00020720,-0.00013614,-0.00008015,0 .00008778,-0.00025777,0.00020420,0.01665928,0.10290050,-0.10361160,-0. 00001897,-0.00718922,0.00524046,-0.00241434,-0.00771713,0.00582474,-0. 01889031,-0.11823401,0.12029873,0.00388347,0.02382841,-0.01219168,0.00 028657,0.00145795,-0.00049447,-0.00392977,0.00346110,0.00137029,0.0003 4163,-0.00022062,-0.00057954,-0.00862921,-0.03213767,0.01515462,-0.005 49049,-0.00195352,-0.00153422,0.00061915,-0.00106349,0.00050416,0.0008 9109,0.00023181,0.00086571,0.00138992,0.00122356,0.00091267,0.00008298 ,0.00087658,-0.00143360,-0.00013732,-0.00064280,0.00079633,-0.00024639 ,0.00005351,-0.00068995,0.63486974,0.00540271,-0.03196022,0.00987508,- 0.00193706,0.00172768,0.00022846,0.00201463,-0.00094566,-0.00125147,-0 .00128408,0.00114228,0.00099332,-0.01322273,-0.01869032,0.00557063,-0. 00047020,0.00046447,-0.00069371,0.00233884,0.00141446,-0.00003176,0.00 140907,0.00059094,0.00069784,0.00072380,0.00432291,0.00869884,-0.00000 897,0.00040642,-0.00183065,0.00012099,0.00065529,-0.00222046,0.0000144 5,0.00024572,-0.00335509,-0.02641679,0.47512067,-0.00438259,-0.0043061 9,0.00635610,0.00012407,-0.00014123,-0.00015398,0.00198287,-0.00236346 ,-0.00076504,0.00068850,-0.00206108,0.00037446,0.00319978,-0.00440751, 0.00563201,-0.00247384,-0.00147718,-0.00061200,-0.00018263,-0.00003883 ,-0.00016396,-0.00134854,-0.00171682,0.00039187,0.00508826,0.03286726, -0.02742287,0.00065101,0.00080989,0.00136590,-0.00027988,0.00099507,0. 00133965,-0.00036283,-0.00145884,-0.00563975,0.01448855,0.08978912,0.5 8995514,-0.00000295,0.00014338,-0.00091282,-0.00006070,-0.00007030,-0. 00023621,-0.00016796,-0.00000941,0.00018811,0.00031428,0.00051155,-0.0 0002501,0.00045128,0.00024141,0.00139273,-0.00010538,0.00008746,-0.000 21368,-0.00008706,0.00004782,0.00017145,-0.00001139,-0.00068792,-0.000 01185,-0.00038821,-0.00087825,0.00022173,0.00025521,0.00002328,0.00026 183,0.00011984,-0.00012061,-0.00024957,0.00067019,0.00001651,0.0003129 8,-0.05156558,-0.00263927,-0.01578692,0.04860668,-0.00092042,0.0016628 1,0.00161351,0.00015184,-0.00016169,-0.00014392,-0.00011649,0.00010858 ,-0.00016445,0.00025193,-0.00059138,-0.00019329,0.00141214,0.00123111, 0.00116643,0.00018570,0.00003856,-0.00010172,-0.00018225,-0.00012366,- 0.00021010,-0.00045073,-0.00023636,-0.00017563,-0.00091751,-0.00570583 ,0.00120195,0.00022551,-0.00013900,-0.00001250,-0.00031835,-0.00001644 ,0.00008726,0.00006061,0.00077735,0.00196498,-0.00289440,-0.06050147,- 0.05916073,0.00430562,0.06661328,0.00040346,-0.00142445,0.00019883,-0. 00005868,0.00009607,-0.00009579,0.00002001,0.00006888,0.00034796,-0.00 024416,0.00046057,0.00061818,-0.00086054,-0.00121712,0.00018224,0.0000 2377,0.00006548,0.00035618,0.00008625,0.00006994,-0.00010716,0.0003881 6,0.00035788,0.00059809,0.00054888,0.00309857,0.00045382,0.00004055,-0 .00007993,0.00017257,-0.00006496,-0.00005786,0.00018494,-0.00005572,-0 .00017342,-0.00059165,-0.01367610,-0.04690552,-0.32033787,0.01452704,0 .04869238,0.34351142,0.00002561,-0.00127292,0.00033381,0.00033064,-0.0 0014311,0.00019437,0.00076493,-0.00018180,-0.00000284,-0.00011733,-0.0 0008801,0.00004099,0.00111827,-0.00106378,0.00000067,0.00008328,0.0000 3654,-0.00008269,0.00008904,-0.00037651,0.00023527,-0.00006215,0.00001 084,-0.00006299,-0.00003549,-0.00023739,0.00000556,-0.00020371,0.00017 401,0.00007974,0.00044575,0.00005453,-0.00027033,0.00010995,-0.0002262 8,-0.00020584,-0.19960838,0.13093344,0.05900157,0.00271976,-0.00322313 ,-0.00140946,0.20687014,-0.00271970,-0.00366738,0.00354206,0.00010441, 0.00009788,0.00012744,0.00144915,-0.00078459,-0.00050219,-0.00017332,0 .00011109,0.00000250,0.00234490,0.00071344,-0.00046098,-0.00022856,0.0 0032369,0.00009777,-0.00099427,-0.00016266,0.00028435,-0.00014208,-0.0 0015883,-0.00005859,0.00048085,0.00048598,-0.00206676,-0.00006860,0.00 001620,0.00022040,-0.00025740,0.00036901,0.00072564,-0.00026713,0.0001 4986,-0.00003827,0.12158317,-0.15712338,-0.04846565,0.00264515,-0.0013 1509,-0.00125374,-0.13606069,0.17564885,0.00094621,0.00243005,-0.00199 838,0.00013075,-0.00004251,-0.00013935,-0.00069364,0.00075205,0.000875 78,0.00003573,0.00029753,0.00029497,-0.00065213,-0.00050076,0.00002982 ,-0.00021462,0.00001798,-0.00011861,0.00004620,-0.00007210,0.00039681, 0.00026951,-0.00013428,-0.00009752,-0.00109584,0.00115372,0.00140958,- 0.00008410,-0.00000700,-0.00013377,0.00031235,0.00037294,-0.00048477,0 .00005590,-0.00019384,0.00002899,0.06296996,-0.05566239,-0.07563563,0. 02309940,-0.01950631,-0.00519970,-0.06490713,0.05038791,0.07613009,0.0 0067743,0.00105555,-0.00017310,0.00049186,0.00013518,-0.00012541,0.000 18374,0.00001519,0.00009883,-0.00004066,-0.00005516,0.00003730,0.00089 968,-0.00024142,0.00075427,0.00022146,-0.00014459,-0.00014028,0.000304 31,0.00006667,-0.00015752,-0.00000719,0.00014306,-0.00002435,-0.000017 01,0.00046167,-0.00063036,0.00051038,-0.00008210,0.00044474,-0.0002110 6,-0.00009502,0.00000193,0.00027245,0.00017575,0.00017221,-0.28027577, -0.08991211,-0.06424179,0.00133498,0.00145263,0.00065376,-0.01661384,- 0.00852579,-0.00655284,0.29521275,-0.00235213,0.00117377,-0.00033228,0 .00077546,-0.00057456,0.00030200,0.00028404,0.00023626,0.00005570,0.00 009628,-0.00019122,-0.00007936,0.00124337,-0.00455534,0.00338499,-0.00 181995,-0.00021087,-0.00040896,-0.00017342,0.00011019,0.00019403,0.000 21629,0.00000121,0.00000565,-0.00037237,0.00051441,-0.00193681,0.00022 663,0.00031160,0.00059503,0.00015880,0.00002274,0.00022913,0.00022073, -0.00000837,-0.00011437,-0.08030332,-0.08185878,-0.02274877,-0.0038463 4,-0.00095968,-0.00146811,0.01829330,0.01024471,0.00598777,0.09612201, 0.09296559,0.00040423,-0.00072604,0.00001148,-0.00007063,-0.00006473,0 .00041634,0.00019826,-0.00005306,-0.00013081,-0.00029867,-0.00003212,- 0.00008671,-0.00018527,0.00260066,-0.00198330,0.00091909,0.00047483,0. 00084545,-0.00015634,0.00000269,-0.00012624,0.00007943,0.00028461,0.00 029531,0.00146349,0.00069456,0.00136264,-0.00020584,0.00045962,-0.0004 7314,0.00008316,-0.00002990,-0.00013441,-0.00012585,-0.00017136,0.0000 2496,-0.07032155,-0.02782837,-0.07028089,-0.02859040,-0.01068079,-0.00 417124,0.00908027,0.00384646,0.00258067,0.06990283,0.02202580,0.070480 26,-0.12058970,0.02666235,0.01122860,-0.02469551,0.02625362,0.01147689 ,-0.00066791,-0.00093802,-0.00079502,-0.00329861,0.00098013,0.00039869 ,-0.13792151,-0.01926338,-0.01240589,-0.01063846,-0.00264319,-0.002778 36,-0.02763751,-0.01421672,-0.00861595,-0.00753611,-0.00214950,-0.0008 9579,-0.09141590,-0.00040003,-0.00263513,0.00033441,-0.00347700,-0.033 15765,0.00162204,0.00169051,0.02577359,-0.00189213,0.00138428,0.004761 92,-0.09248163,-0.00706670,0.00383443,-0.00208298,0.00097729,-0.000322 27,0.00408353,0.02082992,-0.01366571,-0.00294350,-0.02876939,0.0178237 9,0.51776147,0.02665852,-0.11558949,-0.01023404,-0.00648613,0.00568497 ,0.00347311,0.02651633,-0.02167877,-0.01214230,0.00625303,-0.00772670, -0.00140435,-0.01922933,-0.09927536,-0.00509448,-0.03085785,-0.0112317 8,-0.01059115,0.01850994,0.00843619,0.00642377,-0.00666877,-0.00489733 ,-0.00092022,-0.00039939,-0.09259345,-0.00854166,0.00106384,-0.0037369 0,-0.01425040,-0.00357950,-0.00384724,-0.02432887,0.00212761,0.0064889 1,0.03015310,-0.00708347,-0.13501101,0.02388495,0.00022992,-0.00068109 ,-0.00032961,-0.00662905,-0.02494878,0.01471924,-0.00057153,-0.0172216 7,0.00919715,0.00014584,0.51782950,0.01122895,-0.01023219,-0.09561930, -0.00462384,0.00556793,0.00022893,-0.01241961,0.00896181,0.00353054,0. 02810308,-0.02460768,-0.00780468,-0.01244850,-0.00512817,-0.09463796,0 .01506847,0.00430043,0.00301189,0.00747252,0.00432145,0.00038467,-0.03 476913,-0.01366826,-0.00647189,-0.00262193,-0.00854635,-0.14774906,0.0 0076988,-0.00147630,-0.01543731,-0.00194689,-0.00112237,-0.01658477,-0 .00144569,-0.00582533,-0.02344274,0.00385880,0.02392613,-0.10440312,0. 00585119,0.03562291,-0.01612082,-0.00203095,-0.00638836,0.00206103,-0. 00002022,-0.00569143,0.00136961,-0.00002614,-0.00001423,0.51768497||0. 00000674,-0.00000101,0.00000195,-0.00000331,-0.00000112,-0.00000133,-0 .00000042,0.00000010,-0.00000162,0.00000079,-0.00000124,0.00000088,-0. 00000061,0.00000774,-0.00000110,-0.00000012,-0.00000429,-0.00000040,0. 00000029,0.00000053,-0.00000027,0.00000066,0.00000150,-0.00000097,0.00 000101,-0.00000369,0.00000469,0.00000008,0.00000182,0.00000394,0.00000 266,0.00000073,-0.00000413,0.00000053,0.00000008,0.00000031,0.00000001 ,-0.00000044,0.00000102,-0.00000067,-0.00000070,-0.00000210,-0.0000006 6,0.00000359,-0.00000030,0.00000372,0.00000283,-0.00000338,-0.00001069 ,-0.00000645,0.00000280|||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 5 minutes 38.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 02 15:37:57 2014.