Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. 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. 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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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Ionic liquids\optimisation N\KK_N_opt.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; ------------------- KK_N(CH3)4_freq_new ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87147 0.87147 0.87147 H 1.4963 1.4963 0.23301 H 0.23301 1.4963 1.4963 H 1.4963 0.23301 1.4963 C -0.87147 -0.87147 0.87147 C 0.87147 -0.87147 -0.87147 H -1.4963 -1.4963 0.23301 H -0.23301 -1.4963 1.4963 H -1.4963 -0.23301 1.4963 H 1.4963 -1.4963 -0.23301 H 0.23301 -1.4963 -1.4963 H 1.4963 -0.23301 -1.4963 C -0.87147 0.87147 -0.87147 H -1.4963 0.23301 -1.4963 H -1.4963 1.4963 -0.23301 H -0.23301 1.4963 -1.4963 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 1.496301 1.496301 0.233011 3 1 0 0.233011 1.496301 1.496301 4 1 0 1.496301 0.233011 1.496301 5 6 0 -0.871471 -0.871471 0.871471 6 6 0 0.871471 -0.871471 -0.871471 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 1 0 -1.496301 -0.233011 1.496301 10 1 0 1.496301 -1.496301 -0.233011 11 1 0 0.233011 -1.496301 -1.496301 12 1 0 1.496301 -0.233011 -1.496301 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -1.496301 0.233011 -1.496301 15 1 0 -1.496301 1.496301 -0.233011 16 1 0 -0.233011 1.496301 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786562 0.000000 4 H 1.090163 1.786562 1.786562 0.000000 5 C 2.464892 3.408859 2.686380 2.686380 0.000000 6 C 2.464892 2.686380 3.408859 2.686380 2.464892 7 H 3.408859 4.232178 3.679958 3.679958 1.090163 8 H 2.686380 3.679958 3.028670 2.445616 1.090163 9 H 2.686380 3.679958 2.445616 3.028670 1.090163 10 H 2.686380 3.028670 3.679958 2.445616 2.686380 11 H 3.408859 3.679958 4.232178 3.679958 2.686380 12 H 2.686380 2.445616 3.679958 3.028670 3.408859 13 C 2.464892 2.686380 2.686380 3.408859 2.464892 14 H 3.408859 3.679958 3.679958 4.232178 2.686380 15 H 2.686380 3.028670 2.445616 3.679958 2.686380 16 H 2.686380 2.445616 3.028670 3.679958 3.408859 17 N 1.509432 2.128879 2.128879 2.128879 1.509432 6 7 8 9 10 6 C 0.000000 7 H 2.686380 0.000000 8 H 2.686380 1.786562 0.000000 9 H 3.408859 1.786562 1.786562 0.000000 10 H 1.090163 3.028670 2.445616 3.679958 0.000000 11 H 1.090163 2.445616 3.028670 3.679958 1.786562 12 H 1.090163 3.679958 3.679958 4.232178 1.786562 13 C 2.464892 2.686380 3.408859 2.686380 3.408859 14 H 2.686380 2.445616 3.679958 3.028670 3.679958 15 H 3.408859 3.028670 3.679958 2.445616 4.232178 16 H 2.686380 3.679958 4.232178 3.679958 3.679958 17 N 1.509432 2.128879 2.128879 2.128879 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786562 0.000000 13 C 2.686380 2.686380 0.000000 14 H 2.445616 3.028670 1.090163 0.000000 15 H 3.679958 3.679958 1.090163 1.786562 0.000000 16 H 3.028670 2.445616 1.090163 1.786562 1.786562 17 N 2.128879 2.128879 1.509432 2.128879 2.128879 16 17 16 H 0.000000 17 N 2.128879 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871471 0.871471 0.871471 2 1 0 1.496301 1.496301 0.233011 3 1 0 0.233011 1.496301 1.496301 4 1 0 1.496301 0.233011 1.496301 5 6 0 -0.871471 -0.871471 0.871471 6 6 0 0.871471 -0.871471 -0.871471 7 1 0 -1.496301 -1.496301 0.233011 8 1 0 -0.233011 -1.496301 1.496301 9 1 0 -1.496301 -0.233011 1.496301 10 1 0 1.496301 -1.496301 -0.233011 11 1 0 0.233011 -1.496301 -1.496301 12 1 0 1.496301 -0.233011 -1.496301 13 6 0 -0.871471 0.871471 -0.871471 14 1 0 -1.496301 0.233011 -1.496301 15 1 0 -1.496301 1.496301 -0.233011 16 1 0 -0.233011 1.496301 -1.496301 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174816 4.6174816 4.6174816 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0910112175 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 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. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778489. 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) = -214.181284210 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 symmetry-blocked form, NReq=52710525. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.59D-02 3.15D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.91D-04 4.21D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.69D-14 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.61D-15 Solved reduced A of dimension 86 with 12 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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92556 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29679 0.37131 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27498 1.27498 1.27498 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58818 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63907 1.63907 1.69279 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90599 1.91317 Alpha virt. eigenvalues -- 1.91317 1.91317 1.92360 1.92360 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21825 2.21825 2.21825 Alpha virt. eigenvalues -- 2.40727 2.40727 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47230 2.47836 2.47836 2.47836 2.66407 Alpha virt. eigenvalues -- 2.66407 2.66407 2.71267 2.71267 2.75275 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20522 3.20522 3.20522 3.23328 Alpha virt. eigenvalues -- 3.23328 3.23328 3.32448 3.32448 3.96322 Alpha virt. eigenvalues -- 4.31130 4.33174 4.33174 4.33174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928664 0.390123 0.390123 0.390123 -0.045921 -0.045921 2 H 0.390123 0.499900 -0.023034 -0.023034 0.003863 -0.002990 3 H 0.390123 -0.023034 0.499900 -0.023034 -0.002990 0.003863 4 H 0.390123 -0.023034 -0.023034 0.499900 -0.002990 -0.002990 5 C -0.045921 0.003863 -0.002990 -0.002990 4.928664 -0.045921 6 C -0.045921 -0.002990 0.003863 -0.002990 -0.045921 4.928664 7 H 0.003863 -0.000192 0.000010 0.000010 0.390123 -0.002990 8 H -0.002990 0.000010 -0.000389 0.003157 0.390123 -0.002990 9 H -0.002990 0.000010 0.003157 -0.000389 0.390123 0.003863 10 H -0.002990 -0.000389 0.000010 0.003157 -0.002990 0.390123 11 H 0.003863 0.000010 -0.000192 0.000010 -0.002990 0.390123 12 H -0.002990 0.003157 0.000010 -0.000389 0.003863 0.390123 13 C -0.045921 -0.002990 -0.002990 0.003863 -0.045921 -0.045921 14 H 0.003863 0.000010 0.000010 -0.000192 -0.002990 -0.002990 15 H -0.002990 -0.000389 0.003157 0.000010 -0.002990 0.003863 16 H -0.002990 0.003157 -0.000389 0.000010 0.003863 -0.002990 17 N 0.240668 -0.028843 -0.028843 -0.028843 0.240668 0.240668 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.002990 -0.002990 0.003863 -0.002990 2 H -0.000192 0.000010 0.000010 -0.000389 0.000010 0.003157 3 H 0.000010 -0.000389 0.003157 0.000010 -0.000192 0.000010 4 H 0.000010 0.003157 -0.000389 0.003157 0.000010 -0.000389 5 C 0.390123 0.390123 0.390123 -0.002990 -0.002990 0.003863 6 C -0.002990 -0.002990 0.003863 0.390123 0.390123 0.390123 7 H 0.499900 -0.023034 -0.023034 -0.000389 0.003157 0.000010 8 H -0.023034 0.499900 -0.023034 0.003157 -0.000389 0.000010 9 H -0.023034 -0.023034 0.499900 0.000010 0.000010 -0.000192 10 H -0.000389 0.003157 0.000010 0.499900 -0.023034 -0.023034 11 H 0.003157 -0.000389 0.000010 -0.023034 0.499900 -0.023034 12 H 0.000010 0.000010 -0.000192 -0.023034 -0.023034 0.499900 13 C -0.002990 0.003863 -0.002990 0.003863 -0.002990 -0.002990 14 H 0.003157 0.000010 -0.000389 0.000010 0.003157 -0.000389 15 H -0.000389 0.000010 0.003157 -0.000192 0.000010 0.000010 16 H 0.000010 -0.000192 0.000010 0.000010 -0.000389 0.003157 17 N -0.028843 -0.028843 -0.028843 -0.028843 -0.028843 -0.028843 13 14 15 16 17 1 C -0.045921 0.003863 -0.002990 -0.002990 0.240668 2 H -0.002990 0.000010 -0.000389 0.003157 -0.028843 3 H -0.002990 0.000010 0.003157 -0.000389 -0.028843 4 H 0.003863 -0.000192 0.000010 0.000010 -0.028843 5 C -0.045921 -0.002990 -0.002990 0.003863 0.240668 6 C -0.045921 -0.002990 0.003863 -0.002990 0.240668 7 H -0.002990 0.003157 -0.000389 0.000010 -0.028843 8 H 0.003863 0.000010 0.000010 -0.000192 -0.028843 9 H -0.002990 -0.000389 0.003157 0.000010 -0.028843 10 H 0.003863 0.000010 -0.000192 0.000010 -0.028843 11 H -0.002990 0.003157 0.000010 -0.000389 -0.028843 12 H -0.002990 -0.000389 0.000010 0.003157 -0.028843 13 C 4.928664 0.390123 0.390123 0.390123 0.240668 14 H 0.390123 0.499900 -0.023034 -0.023034 -0.028843 15 H 0.390123 -0.023034 0.499900 -0.023034 -0.028843 16 H 0.390123 -0.023034 -0.023034 0.499900 -0.028843 17 N 0.240668 -0.028843 -0.028843 -0.028843 6.780577 Mulliken charges: 1 1 C -0.195585 2 H 0.181623 3 H 0.181623 4 H 0.181623 5 C -0.195585 6 C -0.195585 7 H 0.181623 8 H 0.181623 9 H 0.181623 10 H 0.181623 11 H 0.181623 12 H 0.181623 13 C -0.195585 14 H 0.181623 15 H 0.181623 16 H 0.181623 17 N -0.397136 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349284 5 C 0.349284 6 C 0.349284 13 C 0.349284 17 N -0.397136 APT charges: 1 1 C 0.190824 2 H 0.049950 3 H 0.049950 4 H 0.049950 5 C 0.190824 6 C 0.190824 7 H 0.049950 8 H 0.049950 9 H 0.049950 10 H 0.049950 11 H 0.049950 12 H 0.049950 13 C 0.190824 14 H 0.049950 15 H 0.049950 16 H 0.049950 17 N -0.362694 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340673 5 C 0.340673 6 C 0.340673 13 C 0.340673 17 N -0.362694 Electronic spatial extent (au): = 447.1146 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= -25.8381 YY= -25.8381 ZZ= -25.8381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0915 YYYY= -181.0915 ZZZZ= -181.0915 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9838 XXZZ= -53.9838 YYZZ= -53.9838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130910112175D+02 E-N=-9.116426418825D+02 KE= 2.120120949287D+02 Symmetry A KE= 8.621766222326D+01 Symmetry B1 KE= 4.193147756848D+01 Symmetry B2 KE= 4.193147756848D+01 Symmetry B3 KE= 4.193147756848D+01 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.538 0.000 63.538 0.000 0.000 63.538 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0007 0.0010 21.4522 21.4522 21.4522 Low frequencies --- 188.4829 292.6160 292.6160 Diagonal vibrational polarizability: 1.3980099 1.3980099 1.3980099 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 A2 T1 T1 Frequencies -- 188.4829 292.6151 292.6151 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0211 0.0521 0.0521 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 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.02 0.02 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.04 0.04 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 -0.01 -0.02 0.01 0.28 0.02 -0.28 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 7 1 0.20 -0.20 0.00 -0.02 0.01 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.04 -0.04 -0.02 -0.28 -0.28 9 1 -0.20 0.00 -0.20 -0.01 -0.02 -0.01 0.28 0.02 0.28 10 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.02 -0.02 0.04 11 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.01 0.01 12 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.04 -0.02 0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.04 -0.02 -0.04 15 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.01 -0.02 -0.04 16 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 -0.01 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 292.6151 361.8878 361.8878 Red. masses -- 1.0331 2.3478 2.3478 Frc consts -- 0.0521 0.1812 0.1812 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 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 2 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 3 1 -0.03 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 4 1 -0.22 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 5 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 6 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -0.14 7 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 8 1 0.03 -0.21 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 9 1 0.21 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 10 1 -0.18 -0.18 0.00 -0.17 -0.17 0.00 0.01 -0.01 -0.30 11 1 0.03 0.21 -0.21 -0.26 -0.08 0.09 -0.15 0.15 -0.14 12 1 0.21 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 13 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 14 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 15 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 16 1 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 456.2931 456.2931 456.2931 Red. masses -- 2.3670 2.3670 2.3670 Frc consts -- 0.2904 0.2904 0.2904 IR Inten -- 0.2514 0.2514 0.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.15 0.09 -0.09 0.00 -0.11 -0.11 0.02 2 1 -0.13 -0.13 -0.28 0.17 -0.17 0.00 -0.01 -0.01 0.23 3 1 0.01 0.01 -0.15 0.30 -0.03 0.14 -0.20 -0.21 0.03 4 1 0.01 0.01 -0.15 0.03 -0.30 -0.14 -0.21 -0.20 0.03 5 6 -0.06 -0.06 0.16 0.09 -0.09 0.00 0.11 0.11 0.02 6 6 0.09 0.09 0.00 -0.06 0.06 0.15 0.11 -0.11 0.02 7 1 -0.13 -0.13 0.29 0.17 -0.17 0.00 0.01 0.01 0.22 8 1 0.02 0.02 0.15 0.30 -0.03 -0.14 0.20 0.21 0.03 9 1 0.02 0.02 0.15 0.03 -0.30 0.14 0.21 0.20 0.03 10 1 0.17 0.17 0.00 -0.13 0.13 0.28 0.00 -0.01 0.22 11 1 0.30 0.02 -0.14 0.02 -0.01 0.15 0.20 -0.21 0.03 12 1 0.03 0.30 0.14 0.01 -0.02 0.15 0.21 -0.20 0.03 13 6 0.09 0.09 0.00 -0.06 0.06 -0.15 -0.11 0.11 0.02 14 1 0.02 0.30 -0.14 0.02 -0.02 -0.15 -0.21 0.20 0.03 15 1 0.17 0.17 0.00 -0.13 0.13 -0.28 -0.01 0.00 0.22 16 1 0.30 0.03 0.14 0.02 -0.02 -0.15 -0.20 0.21 0.03 17 7 -0.11 -0.11 0.00 -0.11 0.11 0.00 0.00 0.00 -0.15 10 11 12 A1 T2 T2 Frequencies -- 735.9370 940.8229 940.8229 Red. masses -- 4.0039 2.6869 2.6869 Frc consts -- 1.2777 1.4013 1.4013 IR Inten -- 0.0000 21.7751 21.7751 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.07 0.07 0.00 0.12 0.12 0.15 2 1 0.15 0.15 0.14 0.23 0.23 0.30 0.03 0.03 -0.03 3 1 0.14 0.15 0.15 -0.12 -0.14 0.01 0.11 0.15 0.11 4 1 0.15 0.14 0.15 -0.14 -0.12 0.01 0.15 0.11 0.11 5 6 -0.15 -0.15 0.15 -0.12 -0.12 0.08 0.07 0.07 -0.13 6 6 0.15 -0.15 -0.15 -0.08 0.11 0.04 -0.07 -0.01 0.01 7 1 -0.15 -0.15 0.14 -0.21 -0.21 0.24 -0.10 -0.10 0.19 8 1 -0.14 -0.15 0.15 0.04 0.03 0.06 0.16 0.20 -0.09 9 1 -0.15 -0.14 0.15 0.03 0.04 0.06 0.20 0.16 -0.09 10 1 0.15 -0.15 -0.14 -0.24 0.19 0.27 0.02 0.15 0.08 11 1 0.14 -0.15 -0.15 0.01 -0.04 0.10 0.27 -0.15 -0.20 12 1 0.15 -0.14 -0.15 0.12 -0.15 -0.03 -0.11 0.22 0.22 13 6 -0.15 0.15 -0.15 0.11 -0.08 0.04 -0.01 -0.07 0.01 14 1 -0.15 0.14 -0.15 -0.04 0.01 0.10 -0.15 0.27 -0.20 15 1 -0.15 0.15 -0.14 0.19 -0.24 0.27 0.15 0.02 0.08 16 1 -0.14 0.15 -0.15 -0.15 0.12 -0.03 0.22 -0.11 0.22 17 7 0.00 0.00 0.00 0.05 0.05 -0.23 -0.16 -0.16 -0.07 13 14 15 T2 T1 T1 Frequencies -- 940.8229 1077.8535 1077.8535 Red. masses -- 2.6869 1.1940 1.1940 Frc consts -- 1.4013 0.8173 0.8173 IR Inten -- 21.7751 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 0.03 0.03 -0.06 0.03 -0.03 0.00 2 1 0.09 -0.09 0.00 0.23 0.24 0.32 -0.09 0.06 -0.02 3 1 0.26 0.14 0.22 -0.17 -0.24 -0.01 -0.15 -0.06 -0.15 4 1 -0.14 -0.26 -0.22 -0.22 -0.15 0.01 0.09 0.17 0.15 5 6 -0.04 0.04 0.00 0.03 0.03 0.06 0.03 -0.03 0.00 6 6 0.10 -0.10 -0.14 -0.03 -0.03 0.00 -0.03 0.03 -0.06 7 1 0.09 -0.09 0.00 0.23 0.24 -0.32 -0.09 0.06 0.02 8 1 0.26 0.14 -0.22 -0.17 -0.24 0.01 -0.15 -0.06 0.15 9 1 -0.14 -0.26 0.22 -0.22 -0.15 -0.01 0.09 0.17 -0.15 10 1 -0.04 0.04 0.12 0.06 0.09 0.02 -0.24 0.23 0.32 11 1 0.14 -0.19 -0.10 0.17 -0.09 -0.15 0.15 -0.22 0.01 12 1 0.19 -0.14 -0.10 -0.06 0.15 0.15 0.24 -0.17 -0.01 13 6 0.10 -0.10 0.14 -0.03 -0.03 0.00 -0.03 0.03 0.06 14 1 0.19 -0.14 0.10 -0.06 0.15 -0.15 0.24 -0.17 0.01 15 1 -0.04 0.04 -0.12 0.06 0.09 -0.02 -0.24 0.23 -0.32 16 1 0.14 -0.19 0.10 0.17 -0.09 0.15 0.15 -0.22 -0.01 17 7 -0.17 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1077.8535 1184.5680 1184.5680 Red. masses -- 1.1940 1.3049 1.3049 Frc consts -- 0.8173 1.0788 1.0788 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.03 0.03 -0.07 -0.06 0.06 0.00 2 1 0.11 -0.11 0.00 0.20 0.20 0.25 0.11 -0.11 0.00 3 1 0.23 0.11 0.22 -0.12 -0.19 0.00 0.21 0.11 0.23 4 1 -0.11 -0.23 -0.22 -0.19 -0.12 0.00 -0.11 -0.21 -0.23 5 6 0.05 -0.05 0.00 -0.03 -0.03 -0.07 0.06 -0.06 0.00 6 6 0.05 0.05 0.00 0.03 -0.03 0.07 -0.06 -0.06 0.00 7 1 -0.11 0.11 0.00 -0.20 -0.20 0.25 -0.11 0.11 0.00 8 1 -0.23 -0.11 0.22 0.12 0.19 0.00 -0.21 -0.11 0.23 9 1 0.11 0.23 -0.22 0.19 0.12 0.00 0.11 0.21 -0.23 10 1 -0.11 -0.11 0.00 0.20 -0.20 -0.25 0.11 0.11 0.00 11 1 -0.23 0.11 0.22 -0.12 0.19 0.00 0.21 -0.11 -0.23 12 1 0.11 -0.23 -0.22 -0.19 0.12 0.00 -0.11 0.21 0.23 13 6 -0.05 -0.05 0.00 -0.03 0.03 0.07 0.06 0.06 0.00 14 1 -0.11 0.23 -0.22 0.19 -0.12 0.00 0.11 -0.21 0.23 15 1 0.11 0.11 0.00 -0.20 0.20 -0.25 -0.11 -0.11 0.00 16 1 0.23 -0.11 0.22 0.12 -0.19 0.00 -0.21 0.11 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.7220 1305.7220 1305.7220 Red. masses -- 2.0679 2.0679 2.0679 Frc consts -- 2.0773 2.0773 2.0773 IR Inten -- 1.0816 1.0816 1.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.03 -0.03 0.10 0.05 0.05 0.01 2 1 -0.21 0.21 0.00 -0.20 -0.20 -0.24 0.06 0.06 0.03 3 1 -0.20 -0.08 -0.28 0.09 0.26 -0.07 -0.09 -0.10 0.02 4 1 0.08 0.20 0.28 0.26 0.09 -0.07 -0.10 -0.09 0.02 5 6 0.08 -0.08 0.00 0.00 0.00 0.09 0.06 0.06 0.04 6 6 0.06 -0.06 0.02 -0.01 -0.03 0.09 0.08 0.07 0.03 7 1 -0.21 0.21 0.00 0.14 0.14 -0.19 0.16 0.16 -0.15 8 1 -0.20 -0.08 0.28 -0.03 -0.17 -0.05 -0.12 -0.22 -0.05 9 1 0.08 0.20 -0.28 -0.17 -0.03 -0.05 -0.22 -0.12 -0.05 10 1 0.11 -0.11 -0.09 0.22 -0.11 -0.21 -0.15 -0.25 -0.06 11 1 -0.11 0.17 -0.04 -0.01 0.20 -0.14 -0.21 0.13 0.25 12 1 -0.17 0.11 -0.04 -0.24 0.12 0.01 0.01 -0.18 -0.29 13 6 0.06 -0.06 -0.02 -0.03 -0.01 0.09 0.07 0.08 0.03 14 1 -0.17 0.11 0.04 0.20 -0.01 -0.14 0.13 -0.21 0.25 15 1 0.11 -0.11 0.10 -0.11 0.22 -0.21 -0.25 -0.15 -0.06 16 1 -0.11 0.17 0.04 0.12 -0.24 0.01 -0.18 0.01 -0.29 17 7 -0.16 0.16 0.00 0.04 0.04 -0.21 -0.15 -0.15 -0.06 22 23 24 T2 T2 T2 Frequencies -- 1455.5427 1455.5427 1455.5427 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4282 1.4282 1.4282 IR Inten -- 5.4628 5.4628 5.4628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 0.03 0.03 0.02 2 1 0.17 0.17 0.36 0.02 -0.02 0.00 -0.10 -0.10 -0.21 3 1 0.35 0.15 0.17 0.01 0.00 0.02 -0.22 -0.12 -0.09 4 1 0.15 0.35 0.17 0.00 -0.01 -0.02 -0.12 -0.22 -0.09 5 6 -0.04 -0.04 0.04 0.00 0.00 0.00 -0.03 -0.03 0.03 6 6 0.01 0.00 0.00 0.04 -0.04 -0.05 -0.03 0.03 0.03 7 1 0.16 0.16 -0.33 0.02 -0.02 0.00 0.11 0.11 -0.25 8 1 0.32 0.14 -0.16 0.01 0.00 -0.02 0.26 0.14 -0.11 9 1 0.14 0.32 -0.16 0.00 -0.01 0.02 0.14 0.26 -0.11 10 1 -0.03 -0.01 0.01 -0.16 0.16 0.34 0.10 -0.11 -0.23 11 1 -0.02 0.01 0.02 -0.33 0.15 0.17 0.24 -0.13 -0.10 12 1 -0.01 0.01 -0.01 -0.15 0.33 0.17 0.13 -0.24 -0.10 13 6 0.00 0.01 0.00 0.04 -0.04 0.05 0.03 -0.03 0.03 14 1 0.01 -0.02 0.02 -0.15 0.33 -0.17 -0.13 0.24 -0.10 15 1 -0.01 -0.03 0.01 -0.16 0.16 -0.34 -0.11 0.10 -0.23 16 1 0.01 -0.01 -0.01 -0.33 0.15 -0.17 -0.24 0.13 -0.10 17 7 -0.03 -0.03 0.00 0.03 -0.03 0.00 0.00 0.00 0.04 25 26 27 T1 T1 T1 Frequencies -- 1487.4646 1487.4646 1487.4646 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3605 1.3605 1.3605 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 0.00 -0.02 0.00 0.02 0.00 0.02 -0.02 2 1 -0.26 0.26 0.00 0.19 -0.07 0.14 0.05 -0.18 -0.15 3 1 0.14 0.19 -0.07 -0.14 0.06 -0.17 0.01 -0.25 0.26 4 1 -0.19 -0.15 0.07 0.25 0.01 -0.24 -0.08 0.14 0.20 5 6 -0.02 0.02 0.00 -0.02 0.00 -0.02 0.00 0.02 0.02 6 6 -0.02 -0.02 0.00 0.02 0.00 0.02 0.00 -0.02 0.02 7 1 0.25 -0.25 0.00 0.19 -0.08 -0.14 0.06 -0.19 0.15 8 1 -0.14 -0.18 -0.06 -0.14 0.05 0.17 0.00 -0.26 -0.26 9 1 0.19 0.14 0.07 0.25 0.01 0.25 -0.08 0.15 -0.20 10 1 0.25 0.25 0.00 -0.18 -0.06 0.15 0.08 0.19 0.14 11 1 -0.14 0.18 -0.06 0.14 0.08 -0.20 -0.01 0.25 -0.25 12 1 0.19 -0.14 0.07 -0.26 -0.01 -0.26 -0.05 -0.15 -0.17 13 6 0.02 0.02 0.00 0.02 0.00 -0.02 0.00 -0.02 -0.02 14 1 -0.18 0.15 0.06 -0.26 -0.01 0.26 -0.06 -0.14 0.17 15 1 -0.25 -0.26 0.00 -0.19 -0.06 -0.15 0.07 0.18 -0.14 16 1 0.14 -0.19 -0.07 0.14 0.08 0.20 0.00 0.25 0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1502.1923 1502.1923 1511.8285 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3750 1.3750 1.5852 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 0.00 -0.01 -0.01 0.02 -0.04 -0.04 -0.04 2 1 0.25 -0.25 0.00 0.08 0.08 0.17 0.11 0.11 0.24 3 1 -0.15 -0.19 0.06 -0.09 0.18 -0.26 0.24 0.11 0.11 4 1 0.19 0.15 -0.06 0.18 -0.09 -0.26 0.11 0.24 0.11 5 6 0.02 -0.02 0.00 0.01 0.01 0.02 0.04 0.04 -0.04 6 6 -0.02 -0.02 0.00 -0.01 0.01 -0.02 -0.04 0.04 0.04 7 1 -0.25 0.25 0.00 -0.08 -0.08 0.17 -0.11 -0.11 0.24 8 1 0.15 0.19 0.06 0.09 -0.18 -0.26 -0.24 -0.11 0.11 9 1 -0.19 -0.15 -0.06 -0.18 0.09 -0.26 -0.11 -0.24 0.11 10 1 0.25 0.25 0.00 0.08 -0.08 -0.17 0.11 -0.11 -0.24 11 1 -0.15 0.19 -0.06 -0.09 -0.18 0.26 0.24 -0.11 -0.11 12 1 0.19 -0.15 0.06 0.18 0.09 0.26 0.11 -0.24 -0.11 13 6 0.02 0.02 0.00 0.01 -0.01 -0.02 0.04 -0.04 0.04 14 1 -0.19 0.15 0.06 -0.18 -0.09 0.26 -0.11 0.24 -0.11 15 1 -0.25 -0.25 0.00 -0.08 0.08 -0.17 -0.11 0.11 -0.24 16 1 0.15 -0.19 -0.06 0.09 0.18 0.26 -0.24 0.11 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1532.3512 1532.3512 1532.3512 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3924 53.3924 53.3924 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 2 1 -0.29 0.29 0.00 -0.09 -0.09 -0.19 -0.06 -0.06 -0.12 3 1 0.20 0.24 -0.05 0.10 -0.17 0.27 0.05 -0.11 0.15 4 1 -0.24 -0.20 0.05 -0.17 0.10 0.27 -0.11 0.05 0.15 5 6 0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 0.02 0.00 7 1 -0.29 0.29 0.00 0.08 0.08 -0.17 -0.07 -0.07 0.15 8 1 0.20 0.24 0.05 -0.09 0.15 0.24 0.07 -0.13 -0.19 9 1 -0.24 -0.20 -0.05 0.15 -0.09 0.24 -0.13 0.07 -0.19 10 1 -0.07 0.07 0.14 0.06 -0.11 -0.18 -0.30 -0.29 0.01 11 1 0.06 0.12 -0.17 -0.08 -0.18 0.26 0.21 -0.23 0.03 12 1 -0.12 -0.06 -0.17 0.14 0.11 0.25 -0.25 0.19 -0.07 13 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.02 0.00 14 1 -0.12 -0.06 0.17 -0.18 -0.08 0.26 -0.23 0.21 0.03 15 1 -0.07 0.07 -0.14 -0.11 0.06 -0.18 -0.29 -0.30 0.01 16 1 0.06 0.12 0.17 0.11 0.14 0.25 0.19 -0.25 -0.07 17 7 0.04 -0.04 0.00 0.00 0.00 -0.05 0.04 0.04 0.00 34 35 36 T2 T2 T2 Frequencies -- 3087.5029 3087.5029 3087.5029 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7865 5.7865 5.7865 IR Inten -- 1.0659 1.0659 1.0659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 1 0.22 0.22 -0.24 0.04 0.04 -0.04 0.17 0.17 -0.18 3 1 -0.24 0.23 0.23 -0.04 0.04 0.04 -0.17 0.16 0.16 4 1 0.23 -0.24 0.23 0.03 -0.03 0.03 0.16 -0.17 0.16 5 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.01 -0.01 7 1 0.23 0.23 0.24 0.04 0.04 0.04 -0.17 -0.17 -0.18 8 1 -0.24 0.23 -0.23 -0.05 0.04 -0.04 0.17 -0.16 0.16 9 1 0.23 -0.24 -0.23 0.04 -0.04 -0.04 -0.16 0.17 0.16 10 1 -0.04 0.04 -0.04 0.23 -0.23 0.24 -0.16 0.16 -0.17 11 1 0.04 0.03 0.03 -0.25 -0.23 -0.23 0.17 0.16 0.16 12 1 -0.04 -0.04 0.04 0.23 0.24 -0.23 -0.16 -0.17 0.16 13 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.01 -0.01 14 1 -0.04 -0.04 -0.04 0.23 0.24 0.23 0.16 0.17 0.16 15 1 -0.04 0.04 0.04 0.22 -0.22 -0.24 0.17 -0.17 -0.18 16 1 0.04 0.03 -0.03 -0.24 -0.23 0.23 -0.17 -0.16 0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.7927 3188.7764 3188.7764 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8301 6.6426 6.6426 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 0.01 -0.02 -0.03 0.05 0.03 -0.02 0.00 2 1 -0.16 -0.16 0.17 0.28 0.28 -0.30 -0.02 -0.03 0.03 3 1 0.17 -0.16 -0.16 0.13 -0.13 -0.12 -0.17 0.16 0.16 4 1 -0.16 0.17 -0.16 -0.16 0.16 -0.15 -0.13 0.14 -0.14 5 6 -0.01 -0.01 0.01 -0.02 -0.03 -0.05 0.02 -0.02 0.00 6 6 0.01 -0.01 -0.01 0.02 0.03 0.00 -0.03 0.02 -0.05 7 1 0.16 0.16 0.17 0.28 0.28 0.30 -0.02 -0.03 -0.03 8 1 -0.17 0.16 -0.16 0.13 -0.13 0.12 -0.15 0.14 -0.15 9 1 0.16 -0.17 -0.16 -0.16 0.16 0.15 -0.12 0.12 0.12 10 1 -0.16 0.16 -0.17 0.03 -0.02 0.03 0.28 -0.28 0.29 11 1 0.17 0.16 0.16 -0.13 -0.13 -0.13 0.17 0.17 0.16 12 1 -0.16 -0.17 0.16 -0.15 -0.16 0.16 -0.12 -0.12 0.11 13 6 -0.01 0.01 -0.01 0.02 0.03 0.00 -0.02 0.02 0.05 14 1 0.16 0.17 0.16 -0.15 -0.16 -0.15 -0.14 -0.14 -0.13 15 1 0.16 -0.16 -0.17 0.03 -0.02 -0.03 0.28 -0.28 -0.29 16 1 -0.17 -0.16 0.16 -0.13 -0.13 0.13 0.15 0.15 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3188.7764 3189.6694 3189.6694 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6426 6.6543 6.6543 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.23 -0.23 0.24 3 1 -0.20 0.19 0.20 0.21 -0.20 -0.20 -0.12 0.12 0.11 4 1 -0.19 0.20 -0.20 0.20 -0.21 0.20 0.12 -0.12 0.11 5 6 -0.04 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.04 7 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.23 0.23 0.24 8 1 0.22 -0.20 0.21 -0.21 0.20 -0.20 0.12 -0.12 0.11 9 1 0.20 -0.22 -0.21 -0.20 0.21 0.20 -0.12 0.12 0.11 10 1 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.23 0.23 -0.24 11 1 0.20 0.19 0.20 0.21 0.20 0.20 -0.12 -0.12 -0.11 12 1 0.20 0.22 -0.21 0.20 0.21 -0.20 0.12 0.12 -0.11 13 6 0.04 0.03 0.00 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.19 -0.20 -0.20 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 15 1 -0.01 0.02 0.01 0.01 0.01 0.00 0.23 -0.23 -0.24 16 1 -0.22 -0.20 0.21 -0.21 -0.20 0.20 0.12 0.12 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.5383 3194.5383 3194.5383 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6667 6.6667 6.6667 IR Inten -- 0.7928 0.7928 0.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.04 0.04 0.00 -0.02 -0.02 0.04 2 1 -0.16 -0.16 0.17 0.00 0.02 -0.01 0.23 0.23 -0.24 3 1 -0.06 0.06 0.06 0.26 -0.25 -0.25 0.13 -0.13 -0.12 4 1 0.09 -0.10 0.09 0.24 -0.25 0.24 -0.12 0.12 -0.11 5 6 0.01 0.02 0.03 -0.04 0.04 0.00 0.02 0.02 0.04 6 6 0.04 0.04 0.00 -0.02 0.01 -0.03 0.02 -0.02 0.04 7 1 -0.17 -0.17 -0.18 0.01 0.02 0.01 -0.22 -0.22 -0.24 8 1 -0.07 0.07 -0.06 0.26 -0.25 0.25 -0.12 0.12 -0.11 9 1 0.10 -0.10 -0.09 0.24 -0.25 -0.24 0.12 -0.12 -0.11 10 1 0.01 0.00 0.01 0.17 -0.17 0.17 -0.23 0.23 -0.24 11 1 -0.25 -0.24 -0.25 0.10 0.10 0.09 -0.12 -0.12 -0.11 12 1 -0.24 -0.26 0.25 -0.07 -0.07 0.06 0.13 0.13 -0.12 13 6 0.04 0.04 0.00 -0.02 0.01 0.03 -0.02 0.02 0.04 14 1 -0.25 -0.26 -0.25 -0.06 -0.07 -0.06 -0.12 -0.12 -0.11 15 1 0.02 -0.01 -0.02 0.17 -0.17 -0.17 0.23 -0.23 -0.24 16 1 -0.25 -0.23 0.24 0.10 0.09 -0.09 0.13 0.13 -0.12 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 390.84968 390.84968 390.84968 X 0.00000 0.79875 -0.60166 Y 0.00000 0.60166 0.79875 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61748 4.61748 4.61748 Zero-point vibrational energy 431057.1 (Joules/Mol) 103.02513 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.18 421.01 421.01 421.01 520.68 (Kelvin) 520.68 656.50 656.50 656.50 1058.85 1353.63 1353.63 1353.63 1550.79 1550.79 1550.79 1704.33 1704.33 1878.64 1878.64 1878.64 2094.20 2094.20 2094.20 2140.13 2140.13 2140.13 2161.32 2161.32 2175.18 2204.71 2204.71 2204.71 4442.22 4442.22 4442.22 4454.15 4587.93 4587.93 4587.93 4589.22 4589.22 4596.22 4596.22 4596.22 Zero-point correction= 0.164181 (Hartree/Particle) Thermal correction to Energy= 0.170802 Thermal correction to Enthalpy= 0.171746 Thermal correction to Gibbs Free Energy= 0.137632 Sum of electronic and zero-point Energies= -214.017103 Sum of electronic and thermal Energies= -214.010483 Sum of electronic and thermal Enthalpies= -214.009538 Sum of electronic and thermal Free Energies= -214.043652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.180 24.808 71.798 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.402 18.847 12.318 Vibration 1 0.633 1.856 2.243 Vibration 2 0.688 1.687 1.459 Vibration 3 0.688 1.687 1.459 Vibration 4 0.688 1.687 1.459 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.815 1.347 0.777 Vibration 8 0.815 1.347 0.777 Vibration 9 0.815 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.493986D-63 -63.306286 -145.768110 Total V=0 0.162767D+13 12.211566 28.118169 Vib (Bot) 0.270320D-74 -74.568121 -171.699445 Vib (Bot) 1 0.106243D+01 0.026301 0.060561 Vib (Bot) 2 0.652597D+00 -0.185355 -0.426796 Vib (Bot) 3 0.652597D+00 -0.185355 -0.426796 Vib (Bot) 4 0.652597D+00 -0.185355 -0.426796 Vib (Bot) 5 0.505847D+00 -0.295981 -0.681521 Vib (Bot) 6 0.505847D+00 -0.295981 -0.681521 Vib (Bot) 7 0.373901D+00 -0.427243 -0.983764 Vib (Bot) 8 0.373901D+00 -0.427243 -0.983764 Vib (Bot) 9 0.373901D+00 -0.427243 -0.983764 Vib (V=0) 0.890697D+01 0.949730 2.186834 Vib (V=0) 1 0.167421D+01 0.223809 0.515340 Vib (V=0) 2 0.132212D+01 0.121271 0.279237 Vib (V=0) 3 0.132212D+01 0.121271 0.279237 Vib (V=0) 4 0.132212D+01 0.121271 0.279237 Vib (V=0) 5 0.121125D+01 0.083235 0.191656 Vib (V=0) 6 0.121125D+01 0.083235 0.191656 Vib (V=0) 7 0.112434D+01 0.050898 0.117197 Vib (V=0) 8 0.112434D+01 0.050898 0.117197 Vib (V=0) 9 0.112434D+01 0.050898 0.117197 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728920D+04 3.862680 8.894149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001449 -0.000001449 -0.000001449 2 1 0.000000444 0.000000444 -0.000000035 3 1 -0.000000035 0.000000444 0.000000444 4 1 0.000000444 -0.000000035 0.000000444 5 6 0.000001449 0.000001449 -0.000001449 6 6 -0.000001449 0.000001449 0.000001449 7 1 -0.000000444 -0.000000444 -0.000000035 8 1 0.000000035 -0.000000444 0.000000444 9 1 -0.000000444 0.000000035 0.000000444 10 1 0.000000444 -0.000000444 0.000000035 11 1 -0.000000035 -0.000000444 -0.000000444 12 1 0.000000444 0.000000035 -0.000000444 13 6 0.000001449 -0.000001449 0.000001449 14 1 -0.000000444 -0.000000035 -0.000000444 15 1 -0.000000444 0.000000444 0.000000035 16 1 0.000000035 0.000000444 -0.000000444 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001449 RMS 0.000000766 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 --- 0.00135 0.00346 0.00346 0.00346 0.01078 Eigenvalues --- 0.01078 0.01717 0.01717 0.01717 0.05296 Eigenvalues --- 0.06387 0.06387 0.06387 0.06875 0.06875 Eigenvalues --- 0.06875 0.07910 0.07910 0.10824 0.10824 Eigenvalues --- 0.10824 0.11215 0.11215 0.11215 0.13249 Eigenvalues --- 0.13249 0.19577 0.19577 0.19577 0.23929 Eigenvalues --- 0.42171 0.42171 0.42171 0.61839 0.67075 Eigenvalues --- 0.67075 0.67075 0.77910 0.77910 0.77910 Eigenvalues --- 0.90629 0.90629 0.90629 0.94103 0.94103 Angle between quadratic step and forces= 23.75 degrees. ClnCor: largest displacement from symmetrization is 4.26D-12 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 Y1 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 Z1 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 X2 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 Y2 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 Z2 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 X3 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 Y3 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 Z3 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 X4 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 Y4 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 Z4 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 X5 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 Y5 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 Z5 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 X6 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 Y6 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 Z6 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 X7 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 Y7 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 Z7 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 X8 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 Y8 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 Z8 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 X9 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 Y9 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 Z9 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 X10 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 Y10 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 Z10 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 X11 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 Y11 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 Z11 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 X12 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 Y12 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 Z12 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 X13 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 Y13 1.64684 0.00000 0.00000 0.00000 0.00000 1.64684 Z13 -1.64684 0.00000 0.00000 0.00000 0.00000 -1.64684 X14 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 Y14 0.44033 0.00000 0.00000 0.00000 0.00000 0.44033 Z14 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 X15 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 Y15 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 Z15 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 X16 -0.44033 0.00000 0.00000 0.00000 0.00000 -0.44033 Y16 2.82760 0.00000 0.00000 0.00000 0.00000 2.82760 Z16 -2.82760 0.00000 0.00000 0.00000 0.00000 -2.82760 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.723033D-11 Optimization completed. -- Stationary point found. 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,0.00958926,-0.00958926,0.01057962,-0.01618834,0.01253926,-0.01479247, 0.,0.,0.51842345||0.00000145,0.00000145,0.00000145,-0.00000044,-0.0000 0044,0.00000004,0.00000004,-0.00000044,-0.00000044,-0.00000044,0.00000 004,-0.00000044,-0.00000145,-0.00000145,0.00000145,0.00000145,-0.00000 145,-0.00000145,0.00000044,0.00000044,0.00000004,-0.00000004,0.0000004 4,-0.00000044,0.00000044,-0.00000004,-0.00000044,-0.00000044,0.0000004 4,-0.00000004,0.00000004,0.00000044,0.00000044,-0.00000044,-0.00000004 ,0.00000044,-0.00000145,0.00000145,-0.00000145,0.00000044,0.00000004,0 .00000044,0.00000044,-0.00000044,-0.00000004,-0.00000004,-0.00000044,0 .00000044,0.,0.,0.|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:50:01 2013.