Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_NCH34_F REQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- NCH34 Frequency --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.91639 -0.02993 -1.1992 H 1.44376 -0.98392 -1.21658 H 0.31801 0.0829 -2.10348 H 1.63006 0.79024 -1.11848 C 0.81568 -0.15589 1.26059 H 1.53027 0.66513 1.32234 H 0.14512 -0.13316 2.11986 H 1.3437 -1.10896 1.22366 C -0.99494 -1.13099 -0.09864 H -1.65138 -1.10036 0.77123 H -1.57825 -1.00924 -1.01157 H -0.45294 -2.07655 -0.12476 C -0.73714 1.31682 0.03725 H -1.32287 1.41937 -0.87649 H -1.39525 1.32834 0.90631 H -0.01027 2.12623 0.10808 N 0. -0.00001 -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 0.916394 -0.029934 -1.199202 2 1 0 1.443757 -0.983922 -1.216575 3 1 0 0.318014 0.082896 -2.103479 4 1 0 1.630057 0.790235 -1.118479 5 6 0 0.815683 -0.155887 1.260589 6 1 0 1.530270 0.665130 1.322336 7 1 0 0.145123 -0.133164 2.119858 8 1 0 1.343702 -1.108961 1.223656 9 6 0 -0.994937 -1.130993 -0.098640 10 1 0 -1.651379 -1.100363 0.771225 11 1 0 -1.578248 -1.009235 -1.011569 12 1 0 -0.452940 -2.076547 -0.124755 13 6 0 -0.737139 1.316818 0.037251 14 1 0 -1.322868 1.419374 -0.876490 15 1 0 -1.395253 1.328341 0.906309 16 1 0 -0.010267 2.126234 0.108076 17 7 0 0.000003 -0.000005 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090186 1.786616 0.000000 4 H 1.090187 1.786607 1.786620 0.000000 5 C 2.465072 2.686347 3.409053 2.686692 0.000000 6 H 2.686654 3.028684 3.680322 2.446055 1.090191 7 H 3.409058 3.679949 4.232393 3.680288 1.090188 8 H 2.686472 2.445480 3.679998 3.028950 1.090192 9 C 2.465107 2.686752 2.686400 3.409073 2.465092 10 H 3.409085 3.680323 3.680018 4.232395 2.686616 11 H 2.686536 3.029056 2.445573 3.680047 3.409078 12 H 2.686659 2.446091 3.028682 3.680326 2.686544 13 C 2.465102 3.409075 2.686752 2.686376 2.465091 14 H 2.686807 3.680449 2.446256 3.028884 3.409099 15 H 3.409076 4.232396 3.680386 3.679922 2.686389 16 H 2.686398 3.679940 3.028857 2.445402 2.686737 17 N 1.509543 2.128976 2.128983 2.128971 1.509554 6 7 8 9 10 6 H 0.000000 7 H 1.786602 0.000000 8 H 1.786601 1.786603 0.000000 9 C 3.409091 2.686472 2.686668 0.000000 10 H 3.680160 2.445752 3.029072 1.090192 0.000000 11 H 4.232434 3.680128 3.680213 1.090191 1.786619 12 H 3.680216 3.028647 2.445886 1.090190 1.786609 13 C 2.686500 2.686650 3.409085 2.465097 2.686506 14 H 3.680233 3.680146 4.232456 2.686440 3.028524 15 H 3.028467 2.445702 3.680085 2.686726 2.445905 16 H 2.445916 3.029240 3.680250 3.409081 3.680210 17 N 2.129021 2.129002 2.129009 1.509558 2.129004 11 12 13 14 15 11 H 0.000000 12 H 1.786592 0.000000 13 C 2.686635 3.409097 0.000000 14 H 2.445732 3.680128 1.090192 0.000000 15 H 3.029192 3.680259 1.090187 1.786589 0.000000 16 H 3.680127 4.232439 1.090190 1.786601 1.786616 17 N 2.129006 2.129024 1.509566 2.129045 2.129005 16 17 16 H 0.000000 17 N 2.129009 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 -0.920585 0.028764 -1.196016 2 1 0 -1.449337 0.982016 -1.211469 3 1 0 -0.325186 -0.083146 -2.102372 4 1 0 -1.632818 -0.792408 -1.112900 5 6 0 -0.811526 0.154632 1.263423 6 1 0 -1.524748 -0.667388 1.327567 7 1 0 -0.137962 0.132766 2.120361 8 1 0 -1.341001 1.106970 1.228413 9 6 0 0.993009 1.132391 -0.101978 10 1 0 1.652503 1.102598 0.765604 11 1 0 1.573322 1.011532 -1.016935 12 1 0 0.449604 2.077189 -0.126123 13 6 0 0.739102 -1.315790 0.034569 14 1 0 1.321803 -1.417444 -0.881207 15 1 0 1.400239 -1.326474 0.901340 16 1 0 0.013611 -2.126227 0.107834 17 7 0 -0.000003 0.000005 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168312 4.6168066 4.6167551 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 213.0769290382 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272645 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -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 1.67D+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 2.14D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.66D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.88D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.90D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.91D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 266 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 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 -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44842 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73118 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27488 1.27488 1.27489 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30283 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63904 1.63905 1.69270 1.69270 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92354 1.92354 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40717 2.40717 2.44136 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47832 2.47833 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95977 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03758 3.20519 3.20519 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23322 3.23322 3.32438 3.32438 3.96304 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928670 0.390117 0.390117 0.390117 -0.045909 -0.002987 2 H 0.390117 0.499899 -0.023034 -0.023035 -0.002990 -0.000389 3 H 0.390117 -0.023034 0.499898 -0.023034 0.003861 0.000010 4 H 0.390117 -0.023035 -0.023034 0.499902 -0.002987 0.003154 5 C -0.045909 -0.002990 0.003861 -0.002987 4.928688 0.390115 6 H -0.002987 -0.000389 0.000010 0.003154 0.390115 0.499896 7 H 0.003861 0.000011 -0.000192 0.000010 0.390115 -0.023035 8 H -0.002990 0.003157 0.000010 -0.000389 0.390115 -0.023035 9 C -0.045908 -0.002987 -0.002989 0.003861 -0.045906 0.003860 10 H 0.003861 0.000010 0.000011 -0.000192 -0.002989 0.000010 11 H -0.002990 -0.000388 0.003157 0.000010 0.003860 -0.000192 12 H -0.002986 0.003154 -0.000389 0.000010 -0.002987 0.000010 13 C -0.045905 0.003861 -0.002985 -0.002991 -0.045906 -0.002987 14 H -0.002986 0.000010 0.003153 -0.000389 0.003860 0.000010 15 H 0.003860 -0.000192 0.000010 0.000011 -0.002988 -0.000389 16 H -0.002990 0.000011 -0.000389 0.003158 -0.002988 0.003154 17 N 0.240644 -0.028839 -0.028839 -0.028839 0.240652 -0.028837 7 8 9 10 11 12 1 C 0.003861 -0.002990 -0.045908 0.003861 -0.002990 -0.002986 2 H 0.000011 0.003157 -0.002987 0.000010 -0.000388 0.003154 3 H -0.000192 0.000010 -0.002989 0.000011 0.003157 -0.000389 4 H 0.000010 -0.000389 0.003861 -0.000192 0.000010 0.000010 5 C 0.390115 0.390115 -0.045906 -0.002989 0.003860 -0.002987 6 H -0.023035 -0.023035 0.003860 0.000010 -0.000192 0.000010 7 H 0.499899 -0.023035 -0.002988 0.003156 0.000010 -0.000389 8 H -0.023035 0.499899 -0.002988 -0.000388 0.000010 0.003155 9 C -0.002988 -0.002988 4.928669 0.390116 0.390115 0.390116 10 H 0.003156 -0.000388 0.390116 0.499901 -0.023034 -0.023035 11 H 0.000010 0.000010 0.390115 -0.023034 0.499903 -0.023037 12 H -0.000389 0.003155 0.390116 -0.023035 -0.023037 0.499902 13 C -0.002989 0.003860 -0.045906 -0.002987 -0.002990 0.003860 14 H 0.000010 -0.000192 -0.002988 -0.000389 0.003156 0.000011 15 H 0.003156 0.000011 -0.002988 0.003154 -0.000388 0.000010 16 H -0.000388 0.000010 0.003860 0.000010 0.000010 -0.000192 17 N -0.028838 -0.028837 0.240645 -0.028837 -0.028837 -0.028836 13 14 15 16 17 1 C -0.045905 -0.002986 0.003860 -0.002990 0.240644 2 H 0.003861 0.000010 -0.000192 0.000011 -0.028839 3 H -0.002985 0.003153 0.000010 -0.000389 -0.028839 4 H -0.002991 -0.000389 0.000011 0.003158 -0.028839 5 C -0.045906 0.003860 -0.002988 -0.002988 0.240652 6 H -0.002987 0.000010 -0.000389 0.003154 -0.028837 7 H -0.002989 0.000010 0.003156 -0.000388 -0.028838 8 H 0.003860 -0.000192 0.000011 0.000010 -0.028837 9 C -0.045906 -0.002988 -0.002988 0.003860 0.240645 10 H -0.002987 -0.000389 0.003154 0.000010 -0.028837 11 H -0.002990 0.003156 -0.000388 0.000010 -0.028837 12 H 0.003860 0.000011 0.000010 -0.000192 -0.028836 13 C 4.928677 0.390115 0.390115 0.390115 0.240649 14 H 0.390115 0.499897 -0.023037 -0.023035 -0.028835 15 H 0.390115 -0.023037 0.499902 -0.023033 -0.028838 16 H 0.390115 -0.023035 -0.023033 0.499899 -0.028837 17 N 0.240649 -0.028835 -0.028838 -0.028837 6.780546 Mulliken charges: 1 1 C -0.195597 2 H 0.181624 3 H 0.181624 4 H 0.181623 5 C -0.195616 6 H 0.181629 7 H 0.181626 8 H 0.181627 9 C -0.195595 10 H 0.181624 11 H 0.181623 12 H 0.181624 13 C -0.195606 14 H 0.181629 15 H 0.181625 16 H 0.181624 17 N -0.397088 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349274 5 C 0.349266 9 C 0.349275 13 C 0.349272 17 N -0.397088 APT charges: 1 1 C 0.190898 2 H 0.049956 3 H 0.049964 4 H 0.049952 5 C 0.190873 6 H 0.049959 7 H 0.049956 8 H 0.049953 9 C 0.190901 10 H 0.049955 11 H 0.049952 12 H 0.049956 13 C 0.190872 14 H 0.049959 15 H 0.049954 16 H 0.049955 17 N -0.363014 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340769 5 C 0.340741 9 C 0.340763 13 C 0.340741 17 N -0.363014 Electronic spatial extent (au): = 447.1677 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= -25.8373 YY= -25.8373 ZZ= -25.8376 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0002 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0256 YYY= -0.3071 ZZZ= 0.1141 XYY= 0.9421 XXY= 0.1955 XXZ= -0.0983 XZZ= -0.9673 YZZ= 0.1115 YYZ= -0.0157 XYZ= -0.1030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.6408 YYYY= -171.4309 ZZZZ= -171.6266 XXXY= 1.9561 XXXZ= 0.7115 YYYX= -1.0137 YYYZ= -0.9191 ZZZX= -0.2605 ZZZY= 1.0813 XXYY= -54.3256 XXZZ= -54.1279 YYZZ= -63.3354 XXYZ= -0.1620 YYXZ= -0.4526 ZZXY= -0.9429 N-N= 2.130769290382D+02 E-N=-9.116143284609D+02 KE= 2.120109196293D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.545 0.000 0.000 63.544 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 --- -4.4047 0.0011 0.0013 0.0013 6.2485 7.4043 Low frequencies --- 182.8471 288.5397 288.9608 Diagonal vibrational polarizability: 1.4016601 1.4015791 1.4013172 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 -- 182.8466 288.5394 288.9606 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0199 0.0507 0.0508 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 0.02 -0.01 -0.02 0.01 0.02 -0.01 2 1 -0.21 -0.11 0.16 -0.03 -0.04 0.01 0.19 0.12 -0.13 3 1 0.03 0.29 -0.02 0.05 0.06 -0.01 -0.01 -0.21 0.01 4 1 0.18 -0.17 -0.14 0.07 -0.05 -0.06 -0.15 0.17 0.10 5 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.01 -0.02 0.00 6 1 -0.19 0.16 -0.14 -0.09 0.06 -0.07 0.21 -0.20 0.14 7 1 -0.03 -0.29 0.02 -0.05 -0.08 0.00 0.02 0.28 -0.02 8 1 0.22 0.13 0.13 0.05 0.05 0.01 -0.26 -0.16 -0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 10 1 -0.18 0.17 0.15 0.29 -0.28 -0.22 -0.11 0.08 0.12 11 1 0.20 -0.16 0.15 -0.31 0.26 -0.22 0.12 -0.08 0.11 12 1 -0.01 -0.01 -0.29 0.02 0.02 0.48 0.00 -0.01 -0.13 13 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 14 1 -0.22 -0.13 -0.13 -0.23 -0.15 -0.11 -0.31 -0.17 -0.19 15 1 0.21 0.11 -0.16 0.22 0.14 -0.14 0.28 0.14 -0.24 16 1 0.01 0.01 0.29 0.02 0.02 0.34 0.01 0.02 0.36 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 -- 289.3137 360.9167 361.0848 Red. masses -- 1.0331 2.3452 2.3454 Frc consts -- 0.0509 0.1800 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.04 0.17 0.03 0.13 0.05 -0.10 2 1 -0.31 -0.15 0.25 0.06 0.23 0.18 0.17 0.07 -0.16 3 1 0.05 0.45 -0.02 -0.09 0.23 -0.01 0.28 0.06 -0.01 4 1 0.27 -0.24 -0.22 -0.12 0.23 -0.04 0.10 0.06 -0.25 5 6 0.00 0.02 0.00 -0.07 -0.16 -0.03 0.13 -0.07 0.09 6 1 0.25 -0.18 0.20 0.00 -0.23 -0.18 0.16 -0.10 0.15 7 1 0.04 0.40 -0.02 -0.13 -0.21 0.02 0.26 -0.12 -0.01 8 1 -0.28 -0.15 -0.18 -0.16 -0.20 0.05 0.10 -0.09 0.24 9 6 0.02 -0.02 0.00 0.04 -0.05 -0.16 -0.12 0.10 -0.07 10 1 0.04 -0.05 -0.02 0.13 0.01 -0.23 -0.08 0.25 -0.10 11 1 0.00 -0.02 -0.02 -0.06 -0.20 -0.21 -0.16 0.16 -0.09 12 1 0.04 -0.01 0.02 0.10 -0.02 -0.23 -0.28 0.02 -0.08 13 6 -0.03 -0.01 0.00 0.06 0.04 0.16 -0.14 -0.08 0.08 14 1 0.00 -0.02 0.02 0.15 -0.04 0.22 -0.12 -0.23 0.11 15 1 -0.05 -0.04 0.02 0.00 0.21 0.21 -0.18 -0.13 0.11 16 1 -0.04 0.00 -0.02 0.12 0.00 0.22 -0.27 0.04 0.10 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 -- 455.7662 455.8574 455.9812 Red. masses -- 2.3659 2.3661 2.3663 Frc consts -- 0.2896 0.2897 0.2899 IR Inten -- 0.2468 0.2466 0.2475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 -0.06 -0.02 -0.04 0.15 0.07 0.11 0.08 2 1 -0.07 0.11 0.13 -0.08 -0.07 0.21 0.21 0.18 0.23 3 1 -0.28 0.12 -0.16 -0.22 -0.06 0.02 0.07 0.20 0.07 4 1 -0.19 0.11 -0.02 0.03 -0.06 0.34 -0.05 0.20 -0.08 5 6 0.14 0.03 -0.11 -0.03 -0.05 -0.14 -0.06 0.11 -0.02 6 1 0.09 0.09 0.05 0.01 -0.10 -0.34 -0.17 0.22 0.05 7 1 0.23 0.06 -0.18 -0.21 -0.07 0.00 -0.17 0.22 0.07 8 1 0.20 0.06 -0.11 -0.09 -0.09 -0.19 0.05 0.17 -0.28 9 6 -0.06 0.00 0.12 0.06 0.17 -0.01 -0.14 -0.01 -0.05 10 1 -0.20 -0.10 0.22 0.05 0.25 0.00 -0.06 0.20 -0.10 11 1 0.10 0.22 0.19 0.06 0.26 -0.02 -0.20 0.05 -0.09 12 1 -0.14 -0.05 0.23 -0.10 0.09 0.01 -0.33 -0.12 -0.08 13 6 0.06 -0.06 0.12 -0.09 -0.10 0.01 0.11 -0.14 -0.05 14 1 0.18 -0.21 0.21 -0.11 -0.27 0.02 0.05 -0.01 -0.10 15 1 -0.05 0.16 0.20 -0.11 -0.26 0.03 0.16 -0.18 -0.09 16 1 0.09 -0.07 0.22 -0.30 0.09 0.02 0.14 -0.18 -0.10 17 7 0.01 -0.07 -0.13 0.14 0.04 -0.01 0.04 -0.13 0.07 10 11 12 A A A Frequencies -- 735.6556 939.4978 939.6471 Red. masses -- 4.0030 2.6899 2.6872 Frc consts -- 1.2764 1.3988 1.3979 IR Inten -- 0.0000 21.8745 21.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 -0.21 0.08 -0.04 0.14 -0.01 -0.04 -0.08 2 1 -0.15 0.01 -0.19 0.22 0.04 0.19 0.14 0.04 0.30 3 1 -0.14 0.00 -0.20 0.16 0.08 0.18 -0.25 0.08 -0.25 4 1 -0.15 0.00 -0.19 -0.09 0.07 -0.18 -0.13 0.07 -0.02 5 6 -0.14 0.03 0.22 -0.03 -0.04 -0.04 -0.06 -0.02 0.14 6 1 -0.14 0.02 0.20 -0.14 0.08 0.35 -0.17 0.07 0.13 7 1 -0.13 0.02 0.21 0.22 0.05 -0.24 -0.17 0.10 0.24 8 1 -0.14 0.03 0.20 0.14 0.05 -0.04 0.08 0.04 -0.21 9 6 0.17 0.20 -0.02 0.14 0.17 -0.04 0.05 -0.03 -0.01 10 1 0.17 0.18 -0.01 0.02 -0.01 0.05 0.00 0.17 0.03 11 1 0.16 0.18 -0.02 0.19 0.16 -0.01 0.11 0.28 -0.02 12 1 0.16 0.19 -0.02 0.12 0.16 0.03 -0.31 -0.24 0.05 13 6 0.13 -0.23 0.01 -0.07 0.01 -0.02 -0.09 0.20 -0.02 14 1 0.12 -0.21 0.00 0.05 0.14 0.04 -0.04 -0.01 0.04 15 1 0.12 -0.21 0.01 -0.09 0.34 -0.01 -0.13 0.12 0.00 16 1 0.11 -0.22 0.01 0.23 -0.26 0.05 -0.12 0.23 0.02 17 7 0.00 0.00 0.00 -0.17 -0.15 -0.07 0.16 -0.16 -0.05 13 14 15 A A A Frequencies -- 939.6683 1076.6748 1076.7209 Red. masses -- 2.6886 1.1939 1.1939 Frc consts -- 1.3987 0.8154 0.8155 IR Inten -- 21.8498 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.11 0.05 -0.04 -0.04 -0.02 -0.01 0.01 2 1 0.00 -0.06 0.11 0.12 0.00 0.36 0.02 0.02 -0.04 3 1 -0.13 -0.04 -0.05 -0.29 0.09 -0.29 0.09 0.02 0.08 4 1 0.19 -0.01 0.33 -0.09 0.10 0.13 -0.03 -0.01 -0.10 5 6 -0.12 0.05 0.14 -0.06 0.03 -0.04 0.02 0.07 0.01 6 1 0.00 -0.06 0.09 0.08 -0.08 0.16 0.23 -0.13 -0.35 7 1 0.08 -0.06 -0.03 0.27 -0.10 -0.30 -0.10 -0.16 0.10 8 1 -0.17 0.03 0.33 -0.07 0.04 0.34 -0.25 -0.07 0.22 9 6 -0.07 -0.06 -0.05 0.00 0.00 0.01 0.04 -0.04 -0.05 10 1 -0.28 -0.31 0.09 0.05 0.02 -0.02 -0.17 0.03 0.11 11 1 0.18 0.15 0.08 -0.05 -0.06 -0.01 0.22 0.38 0.00 12 1 0.04 0.01 0.11 0.02 0.02 -0.03 -0.25 -0.21 0.15 13 6 0.05 -0.06 -0.06 0.01 0.01 0.07 -0.05 -0.03 0.03 14 1 0.21 -0.38 0.08 -0.21 0.26 -0.10 -0.07 0.32 -0.02 15 1 -0.14 0.17 0.09 0.20 -0.30 -0.08 0.10 0.08 -0.08 16 1 -0.05 0.05 0.11 -0.03 0.02 -0.16 0.21 -0.27 -0.07 17 7 0.01 0.08 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.7683 1183.6060 1183.6360 Red. masses -- 1.1938 1.3053 1.3053 Frc consts -- 0.8155 1.0774 1.0774 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.02 0.04 -0.06 -0.04 0.05 0.06 -0.04 2 1 -0.26 -0.09 -0.15 0.16 0.01 0.31 -0.18 -0.07 -0.02 3 1 -0.14 -0.16 -0.10 -0.19 0.11 -0.21 -0.18 -0.11 -0.17 4 1 0.25 -0.08 0.36 -0.13 0.10 0.02 0.18 -0.02 0.32 5 6 -0.03 -0.01 -0.02 0.06 0.05 0.03 0.04 -0.07 0.03 6 1 -0.03 0.01 0.14 0.13 -0.04 -0.33 -0.16 0.11 0.03 7 1 0.11 0.01 -0.12 -0.19 -0.07 0.22 -0.14 0.15 0.18 8 1 0.04 0.03 0.06 -0.15 -0.07 -0.01 0.16 -0.01 -0.33 9 6 0.04 -0.03 0.06 -0.04 0.04 0.05 -0.04 0.03 -0.06 10 1 0.23 0.38 -0.07 0.14 -0.04 -0.09 -0.20 -0.30 0.05 11 1 -0.20 -0.01 -0.10 -0.18 -0.30 0.02 0.18 0.02 0.08 12 1 -0.25 -0.21 -0.12 0.20 0.18 -0.12 0.18 0.17 0.10 13 6 -0.05 -0.03 -0.02 -0.06 -0.03 -0.05 -0.04 -0.02 0.07 14 1 0.09 0.09 0.06 0.15 0.01 0.08 -0.14 0.34 -0.03 15 1 -0.05 0.29 -0.01 -0.11 0.33 -0.01 0.16 -0.05 -0.09 16 1 0.20 -0.24 0.06 0.17 -0.22 0.11 0.13 -0.20 -0.12 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 -- 1305.4780 1305.6058 1305.6373 Red. masses -- 2.0656 2.0663 2.0669 Frc consts -- 2.0741 2.0752 2.0760 IR Inten -- 1.0902 1.0846 1.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.01 -0.01 -0.06 0.07 0.07 -0.07 -0.05 2 1 -0.21 -0.10 -0.03 0.20 0.06 -0.04 0.10 -0.04 0.34 3 1 -0.15 -0.16 -0.10 0.08 0.17 0.10 -0.19 0.17 -0.24 4 1 0.14 0.01 0.19 -0.15 0.03 -0.26 -0.20 0.18 0.12 5 6 0.08 0.06 0.04 0.02 -0.06 0.07 0.05 -0.07 -0.02 6 1 0.09 0.01 -0.34 -0.19 0.11 -0.05 -0.17 0.13 0.06 7 1 -0.20 -0.14 0.25 -0.07 0.19 0.14 -0.09 0.18 0.09 8 1 -0.25 -0.13 -0.09 0.12 -0.02 -0.29 0.12 -0.03 -0.17 9 6 0.06 0.03 0.04 0.02 -0.05 0.09 0.07 -0.07 -0.05 10 1 0.09 0.10 0.01 0.23 0.26 -0.06 -0.17 0.19 0.14 11 1 -0.14 -0.03 -0.08 -0.26 -0.01 -0.09 0.10 0.33 -0.08 12 1 -0.12 -0.08 -0.10 -0.09 -0.11 -0.23 -0.22 -0.23 0.16 13 6 0.09 0.05 0.03 -0.01 -0.04 0.09 0.05 -0.04 -0.05 14 1 -0.20 -0.18 -0.12 -0.18 0.28 -0.06 0.09 -0.14 -0.01 15 1 0.00 -0.34 0.09 0.23 -0.09 -0.10 -0.15 0.08 0.10 16 1 -0.19 0.29 -0.11 0.02 -0.09 -0.23 -0.08 0.10 0.13 17 7 -0.18 -0.12 -0.07 -0.01 0.12 -0.19 -0.14 0.14 0.10 22 23 24 A A A Frequencies -- 1454.6914 1454.7582 1454.8420 Red. masses -- 1.1447 1.1447 1.1446 Frc consts -- 1.4271 1.4273 1.4274 IR Inten -- 5.3954 5.4025 5.3992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.03 0.00 -0.05 2 1 -0.01 -0.01 -0.04 0.18 0.12 0.30 0.14 0.10 0.28 3 1 -0.02 -0.01 0.00 0.32 -0.01 0.19 0.28 -0.04 0.17 4 1 0.01 -0.01 -0.04 0.14 -0.11 0.30 0.14 -0.10 0.30 5 6 0.04 0.00 -0.06 0.03 -0.01 -0.04 0.00 0.00 0.01 6 1 -0.11 0.14 0.33 -0.12 0.14 0.26 0.02 -0.02 -0.07 7 1 -0.31 0.03 0.22 -0.25 0.05 0.19 0.04 -0.02 -0.02 8 1 -0.15 -0.08 0.35 -0.12 -0.07 0.27 0.00 0.00 -0.06 9 6 -0.01 0.00 0.00 0.03 0.03 0.00 -0.05 -0.06 0.01 10 1 0.02 -0.01 -0.02 -0.08 -0.15 0.07 0.22 0.37 -0.17 11 1 0.01 -0.01 0.01 -0.12 -0.16 -0.06 0.22 0.38 0.11 12 1 0.02 0.02 -0.01 -0.18 -0.10 -0.01 0.40 0.21 -0.04 13 6 0.04 -0.07 0.00 -0.02 0.04 0.00 0.01 -0.01 0.00 14 1 -0.14 0.38 -0.15 0.07 -0.21 0.08 -0.04 0.04 -0.03 15 1 -0.11 0.39 0.11 0.09 -0.23 -0.08 -0.03 0.04 0.03 16 1 -0.33 0.27 -0.01 0.19 -0.16 -0.02 -0.06 0.05 -0.01 17 7 0.02 -0.02 -0.02 0.00 0.02 -0.03 -0.03 -0.02 -0.01 25 26 27 A A A Frequencies -- 1486.7126 1486.7602 1486.8356 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3593 1.3594 1.3596 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 -0.03 0.00 -0.03 0.01 0.02 2 1 -0.02 0.00 0.14 0.11 0.04 -0.26 0.32 0.19 -0.09 3 1 -0.03 -0.22 0.01 0.01 0.37 -0.04 -0.21 -0.03 -0.11 4 1 0.05 -0.04 -0.15 -0.02 0.01 0.23 0.29 -0.27 -0.12 5 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 6 1 -0.11 0.04 -0.28 -0.06 0.04 -0.07 -0.28 0.25 -0.07 7 1 0.05 0.43 -0.03 0.04 0.08 -0.02 0.19 -0.06 -0.12 8 1 0.08 0.03 0.27 -0.03 -0.02 0.04 -0.34 -0.20 -0.08 9 6 -0.01 0.01 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.02 10 1 0.15 -0.26 -0.11 0.24 0.00 -0.21 -0.07 0.19 0.05 11 1 0.09 0.16 0.06 0.30 -0.22 0.22 -0.02 -0.15 -0.01 12 1 -0.10 -0.06 -0.31 -0.19 -0.08 0.20 0.04 0.03 0.25 13 6 0.01 0.01 -0.03 0.03 0.02 0.01 -0.01 0.00 -0.02 14 1 -0.04 0.19 -0.07 -0.32 -0.13 -0.20 0.12 0.17 0.04 15 1 -0.21 -0.23 0.14 -0.25 0.03 0.21 -0.02 -0.15 0.00 16 1 0.09 -0.04 0.34 0.17 -0.13 -0.11 -0.02 0.03 0.25 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 -- 1501.6902 1501.7298 1511.9790 Red. masses -- 1.0344 1.0344 1.1772 Frc consts -- 1.3743 1.3744 1.5856 IR Inten -- 0.0002 0.0001 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.02 -0.01 -0.04 0.00 -0.05 2 1 -0.24 -0.13 0.22 -0.13 -0.09 -0.13 0.13 0.10 0.24 3 1 0.11 -0.23 0.09 0.14 0.26 0.05 0.25 -0.02 0.14 4 1 -0.15 0.13 -0.10 -0.18 0.17 0.23 0.11 -0.09 0.25 5 6 0.01 -0.02 0.01 0.02 0.02 0.01 -0.03 0.01 0.05 6 1 -0.22 0.18 -0.20 -0.10 0.11 0.14 0.09 -0.12 -0.24 7 1 0.15 0.20 -0.10 0.08 -0.29 -0.06 0.23 -0.03 -0.16 8 1 -0.17 -0.10 0.11 -0.23 -0.13 -0.21 0.11 0.07 -0.26 9 6 -0.01 0.01 -0.02 -0.01 0.01 0.02 0.04 0.05 0.00 10 1 0.16 0.08 -0.14 0.18 -0.25 -0.14 -0.13 -0.23 0.11 11 1 0.22 -0.22 0.17 0.14 0.14 0.08 -0.14 -0.24 -0.08 12 1 -0.13 -0.06 0.23 -0.13 -0.07 -0.26 -0.26 -0.13 0.02 13 6 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.03 -0.05 0.00 14 1 0.16 -0.11 0.12 0.24 0.21 0.12 -0.09 0.25 -0.10 15 1 0.25 0.17 -0.18 0.10 -0.16 -0.09 -0.08 0.26 0.08 16 1 -0.13 0.09 -0.22 -0.09 0.09 0.27 -0.22 0.18 0.00 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 -- 1531.7759 1531.8180 1531.8732 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4627 1.4627 1.4628 IR Inten -- 53.4059 53.3708 53.3845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.01 2 1 -0.13 -0.08 0.07 0.26 0.14 -0.24 -0.15 -0.10 -0.21 3 1 0.10 -0.04 0.07 -0.14 0.25 -0.11 0.16 0.33 0.06 4 1 -0.11 0.10 0.01 0.18 -0.16 0.14 -0.19 0.18 0.28 5 6 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.01 6 1 0.21 -0.18 0.08 0.14 -0.14 -0.15 -0.16 0.11 -0.27 7 1 -0.17 -0.01 0.12 -0.11 0.26 0.08 0.11 0.32 -0.07 8 1 0.23 0.14 0.01 0.24 0.14 0.19 -0.07 -0.04 0.24 9 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.02 -0.01 0.00 10 1 0.04 0.29 -0.03 0.10 -0.06 -0.08 -0.27 0.15 0.22 11 1 0.08 -0.32 0.08 0.10 0.02 0.06 -0.28 0.02 -0.19 12 1 -0.03 0.00 0.41 -0.07 -0.04 -0.04 0.23 0.12 0.05 13 6 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.01 0.00 14 1 0.12 0.30 0.03 0.31 0.01 0.21 0.01 0.06 0.00 15 1 -0.05 -0.30 0.02 0.31 0.05 -0.24 -0.02 -0.04 0.01 16 1 0.00 0.04 0.41 -0.21 0.17 -0.04 -0.01 0.02 0.07 17 7 -0.01 0.00 -0.05 -0.04 -0.02 0.01 0.02 -0.04 -0.01 34 35 36 A A A Frequencies -- 3087.0089 3087.0530 3087.1001 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7848 5.7849 5.7851 IR Inten -- 1.0643 1.0652 1.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.03 2 1 -0.01 0.02 0.00 -0.04 0.08 0.00 -0.23 0.43 0.00 3 1 0.01 0.00 -0.01 0.06 -0.01 -0.09 0.27 -0.05 -0.40 4 1 0.00 -0.01 0.00 -0.06 -0.07 0.01 -0.32 -0.37 0.04 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.01 0.00 0.02 6 1 0.04 0.04 0.00 -0.27 -0.32 0.02 0.17 0.20 -0.01 7 1 -0.03 0.00 -0.04 0.27 -0.01 0.33 -0.16 0.01 -0.19 8 1 0.02 -0.03 0.00 -0.20 0.37 -0.02 0.12 -0.23 0.01 9 6 0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 10 1 -0.23 0.02 -0.31 -0.18 0.01 -0.24 -0.06 0.00 -0.08 11 1 -0.21 0.05 0.33 -0.15 0.04 0.25 -0.06 0.01 0.09 12 1 0.20 -0.33 0.01 0.16 -0.26 0.01 0.05 -0.09 0.00 13 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 14 1 0.22 -0.03 -0.36 -0.12 0.02 0.19 -0.08 0.01 0.12 15 1 0.26 0.00 0.34 -0.14 0.00 -0.18 -0.08 0.00 -0.10 16 1 -0.28 -0.31 0.03 0.16 0.17 -0.02 0.09 0.10 -0.01 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 -- 3095.5891 3188.2764 3188.2864 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8294 6.6407 6.6407 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 0.04 -0.01 0.00 0.03 0.00 2 1 -0.14 0.25 0.00 0.13 -0.22 0.00 0.13 -0.23 0.00 3 1 0.16 -0.03 -0.24 -0.08 0.02 0.12 0.04 0.00 -0.06 4 1 -0.19 -0.22 0.02 -0.27 -0.31 0.04 -0.13 -0.14 0.02 5 6 0.01 0.00 -0.02 -0.02 -0.04 -0.01 0.01 0.03 0.00 6 1 -0.19 -0.22 0.01 0.24 0.28 -0.02 -0.20 -0.23 0.01 7 1 0.18 -0.01 0.23 0.10 -0.01 0.12 -0.05 0.01 -0.07 8 1 -0.14 0.25 -0.01 -0.11 0.19 -0.01 0.11 -0.19 0.01 9 6 -0.02 -0.02 0.00 0.01 0.00 0.06 0.04 -0.04 -0.01 10 1 0.17 -0.01 0.23 -0.27 0.02 -0.36 -0.11 0.00 -0.16 11 1 0.15 -0.03 -0.24 0.22 -0.05 -0.34 -0.15 0.03 0.25 12 1 -0.15 0.25 -0.01 -0.02 0.04 0.01 -0.25 0.42 -0.01 13 6 -0.01 0.02 0.00 -0.01 0.00 -0.04 -0.05 -0.03 0.00 14 1 0.15 -0.02 -0.24 -0.14 0.02 0.21 0.11 -0.02 -0.19 15 1 0.17 0.00 0.23 0.18 0.00 0.23 0.16 0.00 0.23 16 1 -0.19 -0.21 0.02 0.03 0.03 -0.01 0.34 0.37 -0.03 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 -- 3188.3224 3189.1924 3189.2180 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6408 6.6525 6.6526 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.03 0.00 -0.05 0.00 -0.04 0.00 0.03 2 1 -0.14 0.26 0.00 -0.20 0.36 0.00 0.06 -0.12 0.01 3 1 -0.25 0.05 0.37 -0.05 0.00 0.07 0.23 -0.04 -0.33 4 1 -0.10 -0.13 0.01 0.21 0.24 -0.03 0.17 0.21 -0.02 5 6 -0.04 0.02 -0.03 0.01 0.05 0.00 -0.04 0.01 -0.03 6 1 0.06 0.08 -0.01 -0.26 -0.30 0.02 0.07 0.10 -0.01 7 1 0.30 -0.01 0.37 -0.04 0.01 -0.06 0.24 -0.01 0.30 8 1 0.18 -0.33 0.01 0.16 -0.28 0.02 0.12 -0.24 0.01 9 6 0.01 -0.01 0.02 -0.01 0.01 0.04 0.04 -0.03 0.01 10 1 -0.09 0.01 -0.12 -0.17 0.02 -0.23 -0.15 0.01 -0.21 11 1 0.04 -0.01 -0.06 0.20 -0.05 -0.31 -0.07 0.01 0.13 12 1 -0.04 0.07 0.00 0.04 -0.07 0.01 -0.21 0.35 -0.01 13 6 0.00 0.00 0.05 -0.01 -0.01 -0.04 0.04 0.02 -0.01 14 1 0.21 -0.03 -0.33 -0.15 0.02 0.24 -0.14 0.02 0.23 15 1 -0.20 0.00 -0.26 0.22 0.00 0.28 -0.07 0.00 -0.11 16 1 0.04 0.05 0.00 0.05 0.05 -0.01 -0.27 -0.29 0.02 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 -- 3194.2112 3194.2583 3194.2795 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6654 6.6655 6.6656 IR Inten -- 0.7924 0.7919 0.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.04 0.02 -0.03 0.01 -0.06 -0.01 2 1 -0.03 0.07 0.00 0.00 0.02 -0.01 -0.24 0.44 0.00 3 1 -0.09 0.02 0.14 -0.23 0.05 0.35 -0.12 0.01 0.18 4 1 -0.04 -0.05 0.01 -0.26 -0.31 0.03 0.18 0.20 -0.03 5 6 -0.04 0.00 -0.03 0.03 0.03 0.02 0.01 -0.05 0.01 6 1 0.12 0.15 -0.01 -0.22 -0.26 0.02 0.20 0.23 -0.01 7 1 0.25 -0.01 0.32 -0.16 0.01 -0.20 -0.09 0.00 -0.11 8 1 0.09 -0.17 0.01 0.03 -0.05 0.01 -0.22 0.40 -0.02 9 6 -0.01 0.01 -0.06 0.02 -0.02 -0.02 0.04 -0.03 -0.01 10 1 0.28 -0.02 0.37 0.00 0.00 0.00 -0.09 0.00 -0.13 11 1 -0.19 0.05 0.29 -0.12 0.02 0.19 -0.13 0.03 0.23 12 1 0.06 -0.10 -0.01 -0.10 0.17 -0.01 -0.22 0.37 -0.01 13 6 -0.02 -0.01 -0.05 0.05 0.03 -0.02 -0.01 0.00 -0.01 14 1 -0.19 0.03 0.29 -0.18 0.03 0.30 -0.02 0.00 0.02 15 1 0.29 0.00 0.38 -0.07 0.00 -0.10 0.05 0.00 0.07 16 1 0.08 0.09 -0.02 -0.32 -0.35 0.03 0.06 0.06 -0.01 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 -- 390.90474 390.90682 390.91118 X 0.99759 -0.03134 -0.06198 Y 0.03188 0.99946 0.00773 Z 0.06171 -0.00969 0.99805 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61683 4.61681 4.61676 Zero-point vibrational energy 430811.9 (Joules/Mol) 102.96651 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.08 415.14 415.75 416.26 519.28 (Kelvin) 519.52 655.75 655.88 656.05 1058.44 1351.73 1351.94 1351.97 1549.09 1549.16 1549.23 1702.94 1702.99 1878.29 1878.47 1878.52 2092.97 2093.07 2093.19 2139.05 2139.11 2139.22 2160.59 2160.65 2175.40 2203.88 2203.94 2204.02 4441.51 4441.58 4441.64 4453.86 4587.21 4587.23 4587.28 4588.53 4588.57 4595.75 4595.82 4595.85 Zero-point correction= 0.164088 (Hartree/Particle) Thermal correction to Energy= 0.170736 Thermal correction to Enthalpy= 0.171680 Thermal correction to Gibbs Free Energy= 0.135155 Sum of electronic and zero-point Energies= -214.017185 Sum of electronic and thermal Energies= -214.010537 Sum of electronic and thermal Enthalpies= -214.009593 Sum of electronic and thermal Free Energies= -214.046117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.138 24.854 76.872 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.361 18.893 12.454 Vibration 1 0.630 1.863 2.299 Vibration 2 0.685 1.695 1.483 Vibration 3 0.686 1.694 1.480 Vibration 4 0.686 1.694 1.478 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 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 0.680654D-62 -62.167074 -143.144978 Total V=0 0.203149D+14 13.307815 30.642375 Vib (Bot) 0.310322D-74 -74.508187 -171.561441 Vib (Bot) 1 0.109738D+01 0.040357 0.092925 Vib (Bot) 2 0.663290D+00 -0.178296 -0.410543 Vib (Bot) 3 0.662172D+00 -0.179029 -0.412230 Vib (Bot) 4 0.661237D+00 -0.179643 -0.413644 Vib (Bot) 5 0.507537D+00 -0.294532 -0.678185 Vib (Bot) 6 0.507244D+00 -0.294783 -0.678763 Vib (Bot) 7 0.374495D+00 -0.426554 -0.982176 Vib (Bot) 8 0.374392D+00 -0.426673 -0.982451 Vib (Bot) 9 0.374253D+00 -0.426835 -0.982824 Vib (V=0) 0.926192D+01 0.966701 2.225912 Vib (V=0) 1 0.170592D+01 0.231959 0.534104 Vib (V=0) 2 0.133063D+01 0.124059 0.285656 Vib (V=0) 3 0.132974D+01 0.123767 0.284985 Vib (V=0) 4 0.132900D+01 0.123524 0.284423 Vib (V=0) 5 0.121246D+01 0.083666 0.192648 Vib (V=0) 6 0.121225D+01 0.083591 0.192476 Vib (V=0) 7 0.112470D+01 0.051036 0.117514 Vib (V=0) 8 0.112464D+01 0.051012 0.117459 Vib (V=0) 9 0.112455D+01 0.050980 0.117385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874898D+05 4.941958 11.379278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046563 -0.000001992 0.000059682 2 1 -0.000003143 0.000016222 -0.000012309 3 1 0.000018347 0.000001156 0.000008332 4 1 -0.000003979 -0.000016207 -0.000010933 5 6 -0.000030525 0.000010768 -0.000053007 6 1 -0.000011839 -0.000016044 0.000002862 7 1 0.000015990 -0.000001571 -0.000009802 8 1 -0.000006503 0.000018810 0.000008491 9 6 0.000053109 0.000052267 0.000007393 10 1 0.000007190 -0.000008691 -0.000019127 11 1 0.000003115 -0.000006104 0.000020088 12 1 -0.000013176 0.000016945 -0.000000755 13 6 0.000036250 -0.000061862 -0.000004618 14 1 0.000013349 -0.000000150 0.000016513 15 1 0.000008578 0.000006432 -0.000015174 16 1 -0.000018442 -0.000008753 0.000003539 17 7 -0.000021757 -0.000001226 -0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061862 RMS 0.000022546 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 0.01714 0.01715 0.05294 Eigenvalues --- 0.06374 0.06374 0.06374 0.06859 0.06860 Eigenvalues --- 0.06860 0.07900 0.07900 0.10818 0.10819 Eigenvalues --- 0.10820 0.11207 0.11208 0.11208 0.13244 Eigenvalues --- 0.13244 0.19572 0.19573 0.19574 0.23923 Eigenvalues --- 0.42121 0.42130 0.42131 0.61841 0.67023 Eigenvalues --- 0.67034 0.67040 0.77891 0.77893 0.77895 Eigenvalues --- 0.90591 0.90601 0.90606 0.94088 0.94089 Angle between quadratic step and forces= 73.59 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000002 0.000004 0.000002 0.000002 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.73173 -0.00005 0.00000 -0.00020 -0.00021 1.73153 Y1 -0.05657 0.00000 0.00000 -0.00007 -0.00007 -0.05663 Z1 -2.26616 0.00006 0.00000 0.00018 0.00018 -2.26598 X2 2.72831 0.00000 0.00000 -0.00060 -0.00060 2.72771 Y2 -1.85934 0.00002 0.00000 -0.00024 -0.00023 -1.85957 Z2 -2.29899 -0.00001 0.00000 -0.00038 -0.00038 -2.29937 X3 0.60096 0.00002 0.00000 0.00003 0.00002 0.60098 Y3 0.15665 0.00000 0.00000 0.00056 0.00056 0.15721 Z3 -3.97500 0.00001 0.00000 0.00015 0.00016 -3.97484 X4 3.08036 0.00000 0.00000 0.00029 0.00027 3.08063 Y4 1.49333 -0.00002 0.00000 -0.00055 -0.00054 1.49279 Z4 -2.11362 -0.00001 0.00000 0.00025 0.00025 -2.11337 X5 1.54142 -0.00003 0.00000 -0.00013 -0.00013 1.54129 Y5 -0.29458 0.00001 0.00000 0.00018 0.00019 -0.29440 Z5 2.38217 -0.00005 0.00000 -0.00018 -0.00017 2.38199 X6 2.89179 -0.00001 0.00000 -0.00009 -0.00009 2.89170 Y6 1.25691 -0.00002 0.00000 0.00008 0.00009 1.25700 Z6 2.49885 0.00000 0.00000 -0.00025 -0.00025 2.49860 X7 0.27424 0.00002 0.00000 0.00004 0.00004 0.27429 Y7 -0.25164 0.00000 0.00000 0.00036 0.00036 -0.25129 Z7 4.00595 -0.00001 0.00000 -0.00011 -0.00010 4.00585 X8 2.53923 -0.00001 0.00000 -0.00013 -0.00012 2.53910 Y8 -2.09563 0.00002 0.00000 0.00022 0.00023 -2.09540 Z8 2.31237 0.00001 0.00000 0.00015 0.00015 2.31253 X9 -1.88016 0.00005 0.00000 0.00022 0.00022 -1.87994 Y9 -2.13727 0.00005 0.00000 0.00014 0.00013 -2.13714 Z9 -0.18640 0.00001 0.00000 0.00011 0.00012 -0.18628 X10 -3.12065 0.00001 0.00000 0.00064 0.00064 -3.12001 Y10 -2.07938 -0.00001 0.00000 -0.00051 -0.00052 -2.07990 Z10 1.45740 -0.00002 0.00000 0.00039 0.00040 1.45780 X11 -2.98246 0.00000 0.00000 -0.00042 -0.00042 -2.98288 Y11 -1.90718 -0.00001 0.00000 0.00034 0.00033 -1.90685 Z11 -1.91159 0.00002 0.00000 0.00060 0.00061 -1.91098 X12 -0.85593 -0.00001 0.00000 0.00019 0.00020 -0.85573 Y12 -3.92411 0.00002 0.00000 0.00020 0.00020 -3.92391 Z12 -0.23575 0.00000 0.00000 -0.00064 -0.00064 -0.23639 X13 -1.39299 0.00004 0.00000 0.00011 0.00009 -1.39290 Y13 2.48843 -0.00006 0.00000 -0.00025 -0.00026 2.48817 Z13 0.07039 0.00000 0.00000 -0.00008 -0.00008 0.07032 X14 -2.49986 0.00001 0.00000 0.00086 0.00085 -2.49901 Y14 2.68223 0.00000 0.00000 0.00018 0.00017 2.68240 Z14 -1.65633 0.00002 0.00000 -0.00045 -0.00044 -1.65677 X15 -2.63665 0.00001 0.00000 -0.00061 -0.00062 -2.63727 Y15 2.51020 0.00001 0.00000 -0.00039 -0.00040 2.50980 Z15 1.71268 -0.00002 0.00000 -0.00068 -0.00067 1.71201 X16 -0.01940 -0.00002 0.00000 -0.00010 -0.00011 -0.01952 Y16 4.01800 -0.00001 0.00000 -0.00021 -0.00021 4.01779 Z16 0.20423 0.00000 0.00000 0.00083 0.00084 0.20507 X17 0.00001 -0.00002 0.00000 -0.00004 -0.00005 -0.00004 Y17 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 Z17 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-5.869490D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JLS1 2|16-Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||NCH34 Frequency||1,1|C,0.916394,-0.029934,-1.199202|H,1. 443757,-0.983922,-1.216575|H,0.318014,0.082896,-2.103479|H,1.630057,0. 790235,-1.118479|C,0.815683,-0.155887,1.260589|H,1.53027,0.66513,1.322 336|H,0.145123,-0.133164,2.119858|H,1.343702,-1.108961,1.223656|C,-0.9 94937,-1.130993,-0.09864|H,-1.651379,-1.100363,0.771225|H,-1.578248,-1 .009235,-1.011569|H,-0.45294,-2.076547,-0.124755|C,-0.737139,1.316818, 0.037251|H,-1.322868,1.419374,-0.87649|H,-1.395253,1.328341,0.906309|H ,-0.010267,2.126234,0.108076|N,0.000003,-0.000005,-0.000014||Version=E M64W-G09RevD.01|State=1-A|HF=-214.1812726|RMSD=4.441e-009|RMSF=2.255e- 005|ZeroPoint=0.1640876|Thermal=0.1707357|Dipole=-0.0000094,0.0000013, 0.0000053|DipoleDeriv=0.2035999,-0.0042972,-0.1738696,-0.0043371,0.070 8803,0.0056274,-0.1738496,0.0056739,0.2982132,0.079759,0.0194747,0.024 9165,0.0498031,0.0019054,0.0105331,0.0031372,0.0509254,0.0682043,0.009 3487,0.0139609,-0.0631581,0.0109331,0.10722,0.010829,-0.0085419,0.0050 956,0.0333225,0.0622019,-0.0339236,0.01853,-0.061216,0.0271376,-0.0207 142,-0.0143063,-0.0553716,0.0605152,0.1759591,-0.0200981,0.1626489,-0. 0201151,0.0745651,-0.0310725,0.1626661,-0.0310816,0.3220962,0.0629519, -0.0361051,-0.0222183,-0.0636886,0.0201878,0.0114861,0.0078127,0.04837 39,0.066737,0.0035681,0.0076463,0.0618822,0.0106891,0.1079865,-0.00258 18,0.0072633,0.0031574,0.0383139,0.0816622,0.0261825,-0.0212108,0.0507 308,0.0085085,-0.0124348,0.0033592,-0.0550645,0.059687,0.2273486,0.178 0526,0.0154812,0.1780237,0.2730858,0.0176185,0.0154917,0.0176357,0.072 2674,0.0671515,-0.0230679,0.0252913,0.0042187,0.0694836,-0.0528622,0.0 581437,-0.0182357,0.0132301,0.0736714,-0.0222504,-0.0229603,0.0053361, 0.0617477,0.0585805,-0.0530036,0.0216934,0.0144357,0.0131692,0.0654957 ,-0.0005798,0.0106179,0.0279498,-0.0037092,-0.0033874,-0.0014661,0.108 7481,0.1566729,-0.1535451,-0.0043474,-0.1535574,0.3450262,0.0077423,-0 .0043317,0.0077843,0.0709179,0.0776224,0.0227855,-0.031624,-0.0017706, 0.0650845,-0.0469359,-0.0561721,-0.0043222,0.0071703,0.069986,0.018555 2,0.0386249,-0.0117549,0.0592522,0.051354,0.0603868,0.0109524,0.020624 8,-0.0016264,-0.0587616,-0.0074954,-0.0038891,0.0430089,-0.003522,-0.0 047026,-0.0057607,0.1084825,-0.3630462,-0.0001045,0.0000889,-0.0000237 ,-0.3630298,0.0000615,0.0000345,0.0000106,-0.3629661|Polar=47.617993,- 0.0002302,47.6181286,0.0002475,0.0000502,47.6176258|PG=C01 [X(C4H12N1) ]|NImag=0||0.55885953,0.00257320,0.63898607,0.10495623,-0.00343557,0.5 0174185,-0.11191599,0.11261316,0.00053237,0.12014211,0.11948127,-0.270 12179,-0.00163299,-0.12684486,0.28325745,-0.00439044,0.00751055,-0.050 32702,-0.00560184,-0.00030476,0.05523839,-0.14368911,0.01737007,-0.137 68029,-0.00679197,-0.00087003,-0.01146709,0.14950893,0.01669263,-0.053 90746,0.02463364,0.01464756,-0.00040574,0.02377299,-0.01814825,0.05087 358,-0.12531824,0.02333044,-0.23476213,0.00091265,-0.00018346,0.003407 50,0.13480517,-0.02580616,0.25822317,-0.16564378,-0.13378800,-0.015133 78,0.01312042,0.01222693,0.00071740,-0.00913131,-0.01253855,-0.0005881 7,0.17864664,-0.13996999,-0.21345742,-0.01801964,-0.01865924,-0.017085 99,-0.00272664,0.00451393,0.00440890,0.00015556,0.14853084,0.22213487, -0.02254717,-0.02585157,-0.05327137,-0.00062333,0.00076393,0.00018891, -0.01588795,-0.02089425,0.00094520,0.01224910,0.02147812,0.05783190,0. 01471910,-0.00221526,0.01424316,0.00021814,-0.00028571,0.00128937,-0.0 0315557,0.00004299,0.00475092,0.00028357,0.00006346,0.00159463,0.57552 148,-0.00086675,0.00121893,0.00065347,-0.00008376,0.00004945,-0.001605 82,0.00014932,-0.00023542,-0.00038879,0.00019084,-0.00012216,0.0011137 1,0.01214406,0.63676000,-0.01010512,0.00321912,-0.03763367,-0.00147435 ,0.00050896,0.00158605,0.00283986,-0.00018575,-0.00224840,-0.00154969, -0.00037706,0.00169421,-0.09820926,0.01876960,0.48726586,0.00029374,0. 00013415,0.00145643,0.00007585,0.00011580,-0.00011008,-0.00000344,0.00 020122,0.00003763,0.00063003,0.00008037,-0.00010037,-0.16682969,-0.135 14957,-0.00807084,0.17860562,0.00020955,-0.00002665,0.00021154,-0.0001 7464,-0.00021003,-0.00001733,0.00029236,0.00013821,-0.00006962,0.00009 013,0.00045879,-0.00026845,-0.14138413,-0.21503730,-0.01024074,0.14907 230,0.22349255,-0.00169113,-0.00127498,0.00159254,0.00012194,-0.000037 26,-0.00018645,0.00017873,0.00018753,0.00015338,0.00022578,0.00040037, -0.00074992,-0.00129030,-0.00189512,-0.05043979,0.01300075,0.00778664, 0.05646195,-0.00253320,0.00039877,-0.00283786,-0.00008498,-0.00023757, -0.00014959,0.00122502,-0.00000454,-0.00098819,0.00001316,0.00030309,- 0.00015937,-0.16581796,0.00405118,0.14458036,-0.01036563,0.00291223,0. 01525755,0.17229651,0.00050533,-0.00031910,0.00043927,-0.00016567,0.00 023562,0.00020933,-0.00012438,0.00066286,0.00019774,0.00021917,0.00014 827,-0.00017016,0.00473563,-0.05095759,-0.00603462,-0.01414780,0.00231 153,0.01987103,-0.00514257,0.04783551,-0.00474872,0.00064088,-0.002787 71,-0.00006739,-0.00007721,0.00013870,0.00116717,-0.00002850,-0.001032 28,-0.00002719,0.00009442,0.00012701,0.13222018,-0.00473703,-0.2155787 7,-0.00179505,0.00022222,0.00427344,-0.14320361,0.00443652,0.23846047, 0.00021271,-0.00035150,0.00133694,0.00058245,-0.00010112,-0.00003923,- 0.00009944,-0.00015336,0.00003203,0.00007531,-0.00016386,-0.00011856,- 0.11274474,0.11346047,0.00597867,0.01306800,-0.01877306,-0.00023834,-0 .00764430,0.01661238,-0.00011834,0.11983977,-0.00009915,-0.00004020,-0 .00069250,-0.00014060,0.00049879,0.00041409,-0.00025653,0.00024982,0.0 0006751,0.00009992,-0.00021679,0.00004191,0.11901697,-0.26823537,-0.01 095340,0.01227228,-0.01708063,-0.00153164,-0.00199081,0.00197279,-0.00 012182,-0.12753975,0.28191150,-0.00142570,0.00141538,0.00168247,0.0001 3211,-0.00029616,-0.00074950,0.00010539,-0.00021183,0.00013884,0.00014 216,0.00000222,-0.00017882,0.01153638,-0.02059798,-0.05136134,0.001588 55,-0.00057956,0.00022615,0.01051017,-0.02268500,0.00188417,-0.0021532 0,0.01307801,0.05689228,-0.02228374,-0.01921014,0.00664204,0.00050796, -0.00079568,-0.00098951,0.00143589,0.00053587,-0.00190402,-0.00135313, 0.00070900,0.00226117,-0.01972666,-0.01642914,-0.01003673,-0.00092156, 0.00088901,-0.00187709,0.00135256,0.00041059,0.00203967,0.00041298,-0. 00084699,0.00089805,0.54450168,-0.00700922,-0.00049898,0.00689414,0.00 202789,0.00082697,-0.00135641,0.00065299,0.00004855,-0.00088840,0.0016 6385,0.00041570,-0.00132180,-0.00412616,0.00258424,-0.00706829,0.00185 327,0.00020497,0.00199269,0.00067934,0.00005226,0.00090925,0.00185621, 0.00074018,0.00153420,-0.10743754,0.51692088,0.02131444,0.02237547,0.0 0102891,-0.00039937,0.00057163,0.00050941,0.00105172,0.00091770,0.0003 7116,0.00341386,-0.00010854,-0.00470350,-0.02343842,-0.02352153,-0.004 56643,-0.00292847,0.00070252,-0.00492186,-0.00090977,-0.00091302,0.000 45849,0.00059967,-0.00062503,0.00071943,-0.00936918,-0.01066154,0.6380 7377,-0.00188675,-0.00340432,-0.00200879,0.00019912,-0.00003251,-0.000 18993,0.00011009,-0.00006975,0.00017074,-0.00036103,-0.00003305,0.0012 5644,0.00043423,0.00049101,0.00206423,0.00026811,0.00007548,-0.0003124 3,-0.00017218,-0.00048098,-0.00088787,-0.00022073,0.00002236,-0.000019 34,-0.14671183,0.00628338,0.12928068,0.15911605,-0.00244833,-0.0041451 7,-0.00159080,-0.00032936,0.00017454,-0.00005016,0.00011935,-0.0001345 4,-0.00010666,-0.00111084,0.00057606,0.00130758,0.00079098,0.00041931, 0.00133939,0.00015574,-0.00010408,0.00009957,-0.00013563,0.00027374,-0 .00038163,0.00005035,-0.00003981,-0.00031124,0.01243702,-0.05121333,-0 .01628280,-0.00209434,0.05502231,-0.00085749,-0.00037786,0.00039143,-0 .00011090,-0.00006285,-0.00008576,-0.00003647,-0.00022977,0.00031357,- 0.00004002,-0.00005949,0.00064009,-0.00090271,-0.00044602,0.00099351,- 0.00001647,0.00007949,0.00012438,-0.00023231,-0.00028752,0.00023702,0. 00000579,0.00005981,-0.00006081,0.13671474,-0.00845757,-0.23446104,-0. 14414135,0.01163189,0.24444677,0.00053373,0.00066432,-0.00203868,-0.00 022338,0.00002061,0.00001199,-0.00026260,-0.00058134,0.00078108,0.0002 3963,0.00005004,0.00032896,-0.00208076,-0.00358132,0.00143998,-0.00025 095,0.00009392,-0.00132127,0.00012208,-0.00006785,-0.00019487,0.000174 80,-0.00005897,0.00020614,-0.12571523,0.01748399,-0.11925951,0.0133228 9,-0.00202105,0.01649435,0.13625224,0.00080732,0.00051214,-0.00132016, 0.00002402,-0.00006467,0.00031246,-0.00018570,0.00021142,0.00035773,0. 00016132,-0.00008416,-0.00010953,-0.00261416,-0.00427151,0.00089314,-0 .00099491,0.00070771,-0.00138150,0.00010879,-0.00016441,0.00006729,-0. 00034393,0.00016223,0.00004698,0.02373767,-0.05578831,0.03720347,-0.00 023191,0.00027918,-0.00186822,-0.01456547,0.05945785,0.00095043,0.0004 4846,0.00080970,-0.00001434,-0.00005678,-0.00003562,0.00017395,0.00023 245,0.00039186,0.00004318,-0.00009720,0.00013367,0.00038866,-0.0003979 2,0.00071164,-0.00013535,0.00007421,0.00039882,0.00003130,0.00017581,0 .00033085,0.00009817,0.00008308,-0.00004822,-0.12607259,0.02885802,-0. 25086183,-0.01408277,0.00359924,-0.01738476,0.13452897,-0.03248438,0.2 6287493,0.00140796,-0.00097342,-0.00090868,-0.00026679,-0.00014651,0.0 0022188,-0.00017191,0.00013730,0.00013817,0.00009668,0.00005269,-0.000 13515,0.00129662,-0.00097706,0.00090515,0.00008646,0.00002044,0.000158 30,-0.00017110,0.00016669,-0.00013001,-0.00019600,-0.00010354,-0.00026 779,-0.12802071,0.13211737,0.00358723,-0.00754262,0.01549620,-0.002044 32,-0.00673768,0.01333168,0.00275163,0.13356236,0.00182406,0.00031011, -0.00093165,-0.00078685,0.00037527,0.00041228,-0.00010890,-0.00009263, 0.00012253,-0.00016575,0.00035220,-0.00003412,0.00169536,0.00032103,0. 00109188,-0.00016788,0.00032564,0.00006949,-0.00011129,-0.00006084,-0. 00013196,-0.00067920,0.00044284,-0.00045371,0.11970150,-0.25339623,-0. 00544243,-0.00012491,0.00234022,0.00020241,0.00114474,-0.00003080,-0.0 0026714,-0.12814581,0.27727184,-0.00034401,0.00104022,0.00013489,0.000 53776,0.00022674,0.00022946,-0.00013377,0.00018352,-0.00005754,0.00002 190,-0.00018208,-0.00016015,0.00062208,-0.00110507,0.00024228,-0.00001 957,0.00023419,-0.00012319,0.00011413,-0.00016984,-0.00008934,-0.00063 340,-0.00021469,0.00009434,0.00296006,-0.00494136,-0.05089797,0.011883 76,-0.02281738,0.00142782,-0.01260204,0.02389619,0.00299297,-0.0030213 3,0.00650092,0.04772986,-0.01621980,0.02207032,0.00730707,-0.00182315, -0.00051509,0.00247974,0.00114285,-0.00056253,-0.00174022,0.00029750,0 .00099212,-0.00058566,-0.01427149,0.02054536,-0.00624156,0.00019283,0. 00088866,0.00064999,0.00106368,-0.00083353,0.00172783,-0.00137041,-0.0 0029440,-0.00225579,0.01435957,-0.01774611,-0.00036544,0.00027575,-0.0 0140181,-0.00027394,0.00025358,-0.00131553,0.00015957,-0.00366234,-0.0 0465701,-0.00037923,0.58719968,0.00857222,-0.00295418,-0.00846485,-0.0 0157735,0.00073319,0.00139957,-0.00098421,0.00033518,0.00125274,-0.001 87082,0.00094453,0.00156106,0.00960472,-0.00662030,0.00889110,-0.00179 182,0.00105907,-0.00166942,-0.00080210,0.00035678,-0.00133382,-0.00115 417,0.00082633,-0.00093695,0.00672838,-0.03712652,-0.00168067,0.001624 03,0.00158509,-0.00027870,0.00158705,0.00167466,0.00057724,-0.00273642 ,-0.00171111,-0.00018735,0.09270085,0.47342833,0.01702059,-0.02646994, -0.00250491,0.00324031,-0.00001381,-0.00454903,0.00074294,-0.00112703, 0.00037731,-0.00073823,-0.00041752,0.00061980,-0.01718653,0.02788362,- 0.00078679,0.00050999,0.00053616,0.00060238,-0.00077848,0.00106133,0.0 0043783,-0.00311396,0.00055577,-0.00509516,0.00088274,-0.00269018,0.00 105564,0.00004387,0.00140222,-0.00000053,0.00014698,-0.00133862,-0.000 07189,-0.00027958,-0.00026474,-0.00026604,0.00263300,-0.00470123,0.638 94471,0.00024543,-0.00040097,-0.00177332,0.00017764,-0.00014468,0.0003 3123,-0.00009350,0.00056216,0.00075436,-0.00022386,0.00001792,-0.00005 495,-0.00093439,0.00271300,0.00151118,0.00025272,0.00001864,0.00019884 ,0.00010378,0.00003632,-0.00020454,-0.00001291,0.00017282,-0.00099686, 0.00025473,-0.00131732,0.00028081,0.00007538,0.00008735,0.00015700,0.0 0058963,-0.00003815,0.00007385,-0.00008247,-0.00003018,0.00015637,-0.1 2825767,0.01196005,-0.12245739,0.13579218,-0.00085395,0.00069477,0.001 69162,-0.00022364,-0.00003876,0.00001672,0.00023549,0.00012468,-0.0005 4592,0.00001493,-0.00003547,-0.00030780,0.00185594,-0.00527383,-0.0018 1282,0.00031410,0.00009985,-0.00006910,-0.00016287,-0.00011549,-0.0000 7618,0.00114180,0.00030827,0.00163078,0.00158139,0.00157782,0.00147339 ,-0.00014532,-0.00018538,0.00000736,-0.00026600,-0.00072854,-0.0004271 0,-0.00013314,0.00016656,-0.00022246,0.00640254,-0.05135221,0.01054581 ,-0.01725764,0.05851248,0.00074052,-0.00065483,0.00091304,0.00003814,0 .00006540,0.00014896,0.00014376,-0.00028840,0.00030812,-0.00000268,0.0 0005828,-0.00006369,0.00065072,-0.00032031,0.00056872,0.00011718,-0.00 008527,-0.00006404,-0.00002652,-0.00022725,0.00030034,-0.00002786,-0.0 0005236,0.00056029,0.00021645,-0.00043352,0.00003080,-0.00013032,0.000 04268,-0.00021198,0.00012954,0.00027025,0.00048336,0.00026711,0.000044 25,0.00020486,-0.12801638,0.02019120,-0.25272849,0.13586286,-0.0190055 9,0.26427082,-0.00076910,0.00285079,-0.00134279,-0.00009872,0.00006891 ,0.00096262,0.00008685,-0.00000050,0.00018770,0.00027525,0.00002998,-0 .00016950,0.00017387,-0.00063661,0.00166938,-0.00022848,0.00001532,0.0 0004532,-0.00002508,0.00061765,-0.00072690,0.00020914,-0.00010435,-0.0 0033841,0.00028838,-0.00131936,-0.00039158,0.00060872,0.00000323,-0.00 006200,0.00007590,0.00010431,-0.00012361,-0.00004546,-0.00000901,-0.00 017910,-0.14934677,-0.00021887,0.13154558,0.01319090,-0.00093404,-0.01 437137,0.15869025,0.00178850,-0.00544865,0.00135386,0.00126526,0.00046 610,-0.00154612,-0.00016766,-0.00014140,0.00001619,0.00031585,0.000081 32,0.00011124,-0.00062763,0.00080893,-0.00177021,-0.00001373,-0.000059 10,0.00030836,0.00021115,0.00003394,0.00054465,-0.00021631,-0.00002709 ,-0.00005153,0.00171167,0.00167272,-0.00117559,-0.00027756,-0.00072838 ,0.00028060,-0.00015773,-0.00017997,-0.00001625,-0.00012173,0.00014905 ,0.00020828,-0.00708494,-0.05029124,0.00909565,-0.00255946,0.00041346, 0.00135481,-0.00355751,0.05681607,-0.00058239,-0.00005986,0.00057808,0 .00010327,0.00004835,0.00048793,-0.00000922,0.00018257,0.00034258,-0.0 0005811,0.00010337,-0.00006720,-0.00087610,0.00060156,0.00087628,-0.00 000863,-0.00005943,-0.00003377,-0.00015315,0.00031455,0.00032136,-0.00 005599,-0.00009201,0.00010641,-0.00002059,0.00049742,-0.00009764,-0.00 015214,-0.00040302,0.00047124,0.00013874,-0.00003295,-0.00021782,-0.00 030116,-0.00005002,0.00018512,0.13648013,-0.00004786,-0.23269795,0.016 68251,0.00032680,-0.01738934,-0.14561671,-0.00192815,0.24305749,0.0012 0367,0.00086827,-0.00059268,0.00013154,0.00000637,-0.00012201,-0.00017 380,-0.00012888,0.00009513,-0.00006595,0.00022343,0.00015428,0.0010840 9,0.00073287,0.00074942,0.00001231,0.00020660,-0.00013926,-0.00017786, -0.00013065,-0.00011654,0.00012578,0.00000856,0.00014483,-0.00206914,0 .00281998,0.00006943,-0.00000479,0.00018793,-0.00026765,-0.00004367,0. 00014607,0.00026677,0.00120928,0.00084527,0.00006597,-0.18470763,-0.14 622842,-0.01290224,-0.00922773,-0.01133069,0.00138254,-0.01039861,-0.0 1272828,-0.00358575,0.19194146,-0.00195491,0.00051496,0.00112153,0.000 20391,0.00028696,0.00011273,0.00014541,-0.00005845,-0.00014890,0.00081 962,0.00025066,-0.00043980,-0.00193106,0.00054229,-0.00124784,0.000841 49,0.00015885,0.00051594,0.00011645,-0.00008842,0.00015821,0.00021732, 0.00031534,-0.00004998,0.00474022,-0.00333412,0.00003649,0.00006569,0. 00012105,0.00010547,0.00005293,0.00011374,-0.00010859,-0.00132043,-0.0 0100984,-0.00013961,-0.13380308,-0.19567734,-0.01282310,0.00274882,0.0 0492293,-0.00007323,0.00100319,0.00282179,0.00039699,0.14575108,0.2178 3042,-0.00076248,-0.00088900,0.00014343,0.00008521,0.00022266,-0.00012 953,-0.00015500,-0.00015380,-0.00009285,0.00056909,-0.00032541,0.00016 184,0.00063787,0.00099606,0.00022819,-0.00049006,0.00034741,0.00019066 ,0.00016039,0.00014149,-0.00005555,-0.00004182,-0.00017684,-0.00015241 ,0.00016851,-0.00004452,-0.00023670,-0.00021514,-0.00017113,0.00017245 ,0.00020306,0.00017686,0.00021881,-0.00004545,-0.00005128,0.00065617,- 0.01227223,-0.01333242,-0.05197123,-0.01722739,-0.02065643,0.00052000, 0.01644416,0.01985070,0.00379348,0.01329571,0.01460560,0.04881102,-0.1 1253441,0.00080057,0.02784262,-0.01395026,-0.00194610,0.01704551,0.010 06301,-0.00063202,-0.01212672,-0.01689913,0.00325929,0.02253745,-0.108 16983,0.00324610,-0.02605068,-0.01488591,0.00554717,-0.02296738,0.0108 1550,-0.00221032,0.01506618,-0.01241242,-0.00015784,-0.01780668,-0.116 31173,-0.02848254,-0.00253611,-0.01751040,-0.01978679,-0.00438624,-0.0 1625020,-0.01813143,0.00096220,0.00923771,0.00977585,0.00095042,-0.105 12619,0.02458689,0.00069043,-0.01184987,0.01976110,0.00302632,-0.01268 702,0.02222010,-0.00198474,0.01116105,-0.01769665,-0.00035443,0.517310 10,0.00074819,-0.09131738,-0.00091089,0.01820418,0.00102263,-0.0265534 7,-0.00263328,-0.00207755,0.00263745,-0.01485943,0.00123068,0.02301993 ,0.00323402,-0.09195070,0.00497752,-0.01277501,0.00356063,-0.02337261, -0.00019361,-0.00217745,-0.00018528,0.01613773,-0.00178820,0.02846635, -0.02846282,-0.12368681,-0.00286952,-0.00166732,-0.00424081,-0.0002990 2,0.00020214,-0.00180656,-0.00019316,-0.02666429,-0.02575330,-0.002310 25,0.02461419,-0.13521024,-0.00123438,0.00343132,-0.00909113,-0.000886 11,0.00208688,-0.00638758,0.00020170,0.01875049,-0.02771080,-0.0005399 5,-0.00015338,0.51738456,0.02779069,-0.00096691,-0.12772953,0.00258778 ,0.00025761,-0.00587240,0.02416109,-0.00118491,-0.02677949,0.00075539, 0.00002124,-0.00314797,-0.02603064,0.00499758,-0.13155154,-0.00303561, 0.00112602,-0.00750467,-0.02121506,0.00364034,-0.02742602,-0.00151057, 0.00016011,-0.00465813,-0.00251371,-0.00282212,-0.09150064,0.01744038, 0.02269224,0.00298658,-0.01899341,-0.02468901,-0.00072646,-0.00089602, -0.00081670,-0.00230353,0.00069313,-0.00123965,-0.09136565,-0.01329457 ,0.02743093,0.00214822,0.01246722,-0.02663650,0.00028374,0.00150205,-0 .00202193,-0.00225778,0.00009185,0.00005166,0.51740526||0.00004656,0.0 0000199,-0.00005968,0.00000314,-0.00001622,0.00001231,-0.00001835,-0.0 0000116,-0.00000833,0.00000398,0.00001621,0.00001093,0.00003053,-0.000 01077,0.00005301,0.00001184,0.00001604,-0.00000286,-0.00001599,0.00000 157,0.00000980,0.00000650,-0.00001881,-0.00000849,-0.00005311,-0.00005 227,-0.00000739,-0.00000719,0.00000869,0.00001913,-0.00000311,0.000006 10,-0.00002009,0.00001318,-0.00001695,0.00000076,-0.00003625,0.0000618 6,0.00000462,-0.00001335,0.00000015,-0.00001651,-0.00000858,-0.0000064 3,0.00001517,0.00001844,0.00000875,-0.00000354,0.00002176,0.00000123,0 .00000118|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 13:45:32 2014.