Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102126/Gau-8765.inp" -scrdir="/home/scan-user-1/run/102126/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8766. 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: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8291208.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- [N(CH3)4]= FrequencyTd ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0.8715 0.8715 0.8715 H 1.4963 1.4963 0.233 H 0.233 1.4963 1.4963 H 1.4963 0.233 1.4963 C -0.8715 -0.8715 0.8715 H -1.4963 -0.233 1.4963 H -1.4963 -1.4963 0.233 H -0.233 -1.4963 1.4963 C -0.8715 0.8715 -0.8715 H -0.233 1.4963 -1.4963 H -1.4963 0.233 -1.4963 H -1.4963 1.4963 -0.233 C 0.8715 -0.8715 -0.8715 H 1.4963 -1.4963 -0.233 H 0.233 -1.4963 -1.4963 H 1.4963 -0.233 -1.4963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.871500 0.871500 0.871500 3 1 0 1.496300 1.496300 0.233000 4 1 0 0.233000 1.496300 1.496300 5 1 0 1.496300 0.233000 1.496300 6 6 0 -0.871500 -0.871500 0.871500 7 1 0 -1.496300 -0.233000 1.496300 8 1 0 -1.496300 -1.496300 0.233000 9 1 0 -0.233000 -1.496300 1.496300 10 6 0 -0.871500 0.871500 -0.871500 11 1 0 -0.233000 1.496300 -1.496300 12 1 0 -1.496300 0.233000 -1.496300 13 1 0 -1.496300 1.496300 -0.233000 14 6 0 0.871500 -0.871500 -0.871500 15 1 0 1.496300 -1.496300 -0.233000 16 1 0 0.233000 -1.496300 -1.496300 17 1 0 1.496300 -0.233000 -1.496300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509482 0.000000 3 H 2.128877 1.090152 0.000000 4 H 2.128877 1.090152 1.786576 0.000000 5 H 2.128877 1.090152 1.786576 1.786576 0.000000 6 C 1.509482 2.464974 3.408905 2.686405 2.686405 7 H 2.128877 2.686405 3.679954 2.445600 3.028665 8 H 2.128877 3.408905 4.232176 3.679954 3.679954 9 H 2.128877 2.686405 3.679954 3.028665 2.445600 10 C 1.509482 2.464974 2.686405 2.686405 3.408905 11 H 2.128877 2.686405 2.445600 3.028665 3.679954 12 H 2.128877 3.408905 3.679954 3.679954 4.232176 13 H 2.128877 2.686405 3.028665 2.445600 3.679954 14 C 1.509482 2.464974 2.686405 3.408905 2.686405 15 H 2.128877 2.686405 3.028665 3.679954 2.445600 16 H 2.128877 3.408905 3.679954 4.232176 3.679954 17 H 2.128877 2.686405 2.445600 3.679954 3.028665 6 7 8 9 10 6 C 0.000000 7 H 1.090152 0.000000 8 H 1.090152 1.786576 0.000000 9 H 1.090152 1.786576 1.786576 0.000000 10 C 2.464974 2.686405 2.686405 3.408905 0.000000 11 H 3.408905 3.679954 3.679954 4.232176 1.090152 12 H 2.686405 3.028665 2.445600 3.679954 1.090152 13 H 2.686405 2.445600 3.028665 3.679954 1.090152 14 C 2.464974 3.408905 2.686405 2.686405 2.464974 15 H 2.686405 3.679954 3.028665 2.445600 3.408905 16 H 2.686405 3.679954 2.445600 3.028665 2.686405 17 H 3.408905 4.232176 3.679954 3.679954 2.686405 11 12 13 14 15 11 H 0.000000 12 H 1.786576 0.000000 13 H 1.786576 1.786576 0.000000 14 C 2.686405 2.686405 3.408905 0.000000 15 H 3.679954 3.679954 4.232176 1.090152 0.000000 16 H 3.028665 2.445600 3.679954 1.090152 1.786576 17 H 2.445600 3.028665 3.679954 1.090152 1.786576 16 17 16 H 0.000000 17 H 1.786576 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.871500 0.871500 0.871500 3 1 0 1.496300 1.496300 0.233000 4 1 0 0.233000 1.496300 1.496300 5 1 0 1.496300 0.233000 1.496300 6 6 0 -0.871500 -0.871500 0.871500 7 1 0 -1.496300 -0.233000 1.496300 8 1 0 -1.496300 -1.496300 0.233000 9 1 0 -0.233000 -1.496300 1.496300 10 6 0 -0.871500 0.871500 -0.871500 11 1 0 -0.233000 1.496300 -1.496300 12 1 0 -1.496300 0.233000 -1.496300 13 1 0 -1.496300 1.496300 -0.233000 14 6 0 0.871500 -0.871500 -0.871500 15 1 0 1.496300 -1.496300 -0.233000 16 1 0 0.233000 -1.496300 -1.496300 17 1 0 1.496300 -0.233000 -1.496300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6172807 4.6172807 4.6172807 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 213.0874658171 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) = -214.181284200 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 4.50D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.38D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.58D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.71D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 9.78D-16 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 -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19642 -0.92555 -0.92555 -0.92555 -0.80745 Alpha occ. eigenvalues -- -0.69894 -0.69894 -0.69894 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58036 -0.58036 -0.58036 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13304 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01160 -0.01160 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03888 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29165 0.29165 0.29165 0.29678 Alpha virt. eigenvalues -- 0.29678 0.37129 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62477 0.62477 Alpha virt. eigenvalues -- 0.62477 0.67852 0.67852 0.67852 0.67965 Alpha virt. eigenvalues -- 0.73001 0.73116 0.73116 0.73116 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77917 0.77917 0.77917 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27497 1.27497 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58816 1.61878 1.61878 Alpha virt. eigenvalues -- 1.61878 1.63910 1.63910 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82223 1.82223 1.82223 1.83657 Alpha virt. eigenvalues -- 1.86853 1.86853 1.86853 1.90599 1.91315 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92356 1.92356 2.10500 Alpha virt. eigenvalues -- 2.10500 2.10500 2.21828 2.21828 2.21828 Alpha virt. eigenvalues -- 2.40730 2.40730 2.44140 2.44140 2.44140 Alpha virt. eigenvalues -- 2.47223 2.47832 2.47832 2.47832 2.66408 Alpha virt. eigenvalues -- 2.66408 2.66408 2.71267 2.71267 2.75272 Alpha virt. eigenvalues -- 2.75272 2.75272 2.95990 3.03768 3.03768 Alpha virt. eigenvalues -- 3.03768 3.20523 3.20523 3.20523 3.23330 Alpha virt. eigenvalues -- 3.23330 3.23330 3.32445 3.32445 3.96314 Alpha virt. eigenvalues -- 4.31128 4.33173 4.33173 4.33173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780692 0.240653 -0.028844 -0.028844 -0.028844 0.240653 2 C 0.240653 4.928631 0.390125 0.390125 0.390125 -0.045913 3 H -0.028844 0.390125 0.499899 -0.023034 -0.023034 0.003862 4 H -0.028844 0.390125 -0.023034 0.499899 -0.023034 -0.002990 5 H -0.028844 0.390125 -0.023034 -0.023034 0.499899 -0.002990 6 C 0.240653 -0.045913 0.003862 -0.002990 -0.002990 4.928631 7 H -0.028844 -0.002990 0.000010 0.003157 -0.000389 0.390125 8 H -0.028844 0.003862 -0.000192 0.000010 0.000010 0.390125 9 H -0.028844 -0.002990 0.000010 -0.000389 0.003157 0.390125 10 C 0.240653 -0.045913 -0.002990 -0.002990 0.003862 -0.045913 11 H -0.028844 -0.002990 0.003157 -0.000389 0.000010 0.003862 12 H -0.028844 0.003862 0.000010 0.000010 -0.000192 -0.002990 13 H -0.028844 -0.002990 -0.000389 0.003157 0.000010 -0.002990 14 C 0.240653 -0.045913 -0.002990 0.003862 -0.002990 -0.045913 15 H -0.028844 -0.002990 -0.000389 0.000010 0.003157 -0.002990 16 H -0.028844 0.003862 0.000010 -0.000192 0.000010 -0.002990 17 H -0.028844 -0.002990 0.003157 0.000010 -0.000389 0.003862 7 8 9 10 11 12 1 N -0.028844 -0.028844 -0.028844 0.240653 -0.028844 -0.028844 2 C -0.002990 0.003862 -0.002990 -0.045913 -0.002990 0.003862 3 H 0.000010 -0.000192 0.000010 -0.002990 0.003157 0.000010 4 H 0.003157 0.000010 -0.000389 -0.002990 -0.000389 0.000010 5 H -0.000389 0.000010 0.003157 0.003862 0.000010 -0.000192 6 C 0.390125 0.390125 0.390125 -0.045913 0.003862 -0.002990 7 H 0.499899 -0.023034 -0.023034 -0.002990 0.000010 -0.000389 8 H -0.023034 0.499899 -0.023034 -0.002990 0.000010 0.003157 9 H -0.023034 -0.023034 0.499899 0.003862 -0.000192 0.000010 10 C -0.002990 -0.002990 0.003862 4.928631 0.390125 0.390125 11 H 0.000010 0.000010 -0.000192 0.390125 0.499899 -0.023034 12 H -0.000389 0.003157 0.000010 0.390125 -0.023034 0.499899 13 H 0.003157 -0.000389 0.000010 0.390125 -0.023034 -0.023034 14 C 0.003862 -0.002990 -0.002990 -0.045913 -0.002990 -0.002990 15 H 0.000010 -0.000389 0.003157 0.003862 0.000010 0.000010 16 H 0.000010 0.003157 -0.000389 -0.002990 -0.000389 0.003157 17 H -0.000192 0.000010 0.000010 -0.002990 0.003157 -0.000389 13 14 15 16 17 1 N -0.028844 0.240653 -0.028844 -0.028844 -0.028844 2 C -0.002990 -0.045913 -0.002990 0.003862 -0.002990 3 H -0.000389 -0.002990 -0.000389 0.000010 0.003157 4 H 0.003157 0.003862 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002990 0.003157 0.000010 -0.000389 6 C -0.002990 -0.045913 -0.002990 -0.002990 0.003862 7 H 0.003157 0.003862 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002990 -0.000389 0.003157 0.000010 9 H 0.000010 -0.002990 0.003157 -0.000389 0.000010 10 C 0.390125 -0.045913 0.003862 -0.002990 -0.002990 11 H -0.023034 -0.002990 0.000010 -0.000389 0.003157 12 H -0.023034 -0.002990 0.000010 0.003157 -0.000389 13 H 0.499899 0.003862 -0.000192 0.000010 0.000010 14 C 0.003862 4.928631 0.390125 0.390125 0.390125 15 H -0.000192 0.390125 0.499899 -0.023034 -0.023034 16 H 0.000010 0.390125 -0.023034 0.499899 -0.023034 17 H 0.000010 0.390125 -0.023034 -0.023034 0.499899 Mulliken charges: 1 1 N -0.397178 2 C -0.195566 3 H 0.181620 4 H 0.181620 5 H 0.181620 6 C -0.195566 7 H 0.181620 8 H 0.181620 9 H 0.181620 10 C -0.195566 11 H 0.181620 12 H 0.181620 13 H 0.181620 14 C -0.195566 15 H 0.181620 16 H 0.181620 17 H 0.181620 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397178 2 C 0.349295 6 C 0.349295 10 C 0.349295 14 C 0.349295 APT charges: 1 1 N -0.362694 2 C 0.190830 3 H 0.049948 4 H 0.049948 5 H 0.049948 6 C 0.190830 7 H 0.049948 8 H 0.049948 9 H 0.049948 10 C 0.190830 11 H 0.049948 12 H 0.049948 13 H 0.049948 14 C 0.190830 15 H 0.049948 16 H 0.049948 17 H 0.049948 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362694 2 C 0.340673 6 C 0.340673 10 C 0.340673 14 C 0.340673 Electronic spatial extent (au): = 447.1270 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= 0.9836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0975 YYYY= -181.0975 ZZZZ= -181.0975 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9861 XXZZ= -53.9861 YYZZ= -53.9861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130874658171D+02 E-N=-9.116356726977D+02 KE= 2.120120003115D+02 Symmetry A KE= 8.621771369611D+01 Symmetry B1 KE= 4.193142887178D+01 Symmetry B2 KE= 4.193142887178D+01 Symmetry B3 KE= 4.193142887178D+01 Exact polarizability: 47.614 0.000 47.614 0.000 0.000 47.614 Approx polarizability: 63.539 0.000 63.539 0.000 0.000 63.539 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 --- -0.0013 -0.0008 -0.0006 21.5583 21.5583 21.5583 Low frequencies --- 188.3212 292.5082 292.5082 Diagonal vibrational polarizability: 1.3982066 1.3982066 1.3982066 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 -- 188.3212 292.5075 292.5075 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 0.01 -0.01 3 1 -0.20 0.20 0.00 0.09 -0.09 -0.04 -0.29 0.29 -0.01 4 1 0.00 -0.20 0.20 0.03 0.10 -0.10 -0.01 -0.26 0.26 5 1 0.20 0.00 -0.20 -0.06 0.01 0.06 0.27 0.03 -0.28 6 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.02 0.01 7 1 -0.20 0.00 -0.20 -0.06 0.01 -0.06 0.27 0.03 0.27 8 1 0.20 -0.20 0.00 0.09 -0.09 0.04 -0.29 0.29 0.01 9 1 0.00 0.20 0.20 0.03 0.10 0.11 -0.01 -0.26 -0.26 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.02 11 1 0.00 -0.20 -0.20 -0.03 0.27 0.28 0.01 0.06 0.06 12 1 -0.20 0.00 0.20 0.26 -0.01 -0.26 0.10 -0.03 -0.11 13 1 0.20 0.20 0.00 -0.29 -0.29 0.01 -0.09 -0.09 -0.04 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.02 0.02 15 1 -0.20 -0.20 0.00 -0.29 -0.29 -0.01 -0.09 -0.09 0.04 16 1 0.00 0.20 -0.20 -0.03 0.27 -0.27 0.01 0.06 -0.06 17 1 0.20 0.00 0.20 0.26 -0.01 0.26 0.10 -0.03 0.10 4 5 6 T1 E E Frequencies -- 292.5075 361.8635 361.8635 Red. masses -- 1.0331 2.3478 2.3478 Frc consts -- 0.0521 0.1811 0.1811 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 -0.12 0.12 0.00 -0.07 -0.07 0.14 3 1 0.18 -0.18 0.00 -0.17 0.17 0.00 0.01 0.01 0.30 4 1 -0.03 0.21 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 5 1 -0.21 0.03 0.21 -0.08 0.26 0.09 -0.15 -0.15 0.14 6 6 0.02 -0.02 0.00 0.12 -0.12 0.00 0.07 0.07 0.14 7 1 0.22 -0.03 0.21 0.08 -0.26 0.09 0.15 0.15 0.14 8 1 -0.18 0.18 0.00 0.17 -0.17 0.00 -0.01 -0.01 0.30 9 1 0.03 -0.22 -0.21 0.26 -0.08 -0.09 0.15 0.15 0.14 10 6 -0.02 -0.02 0.00 0.12 0.12 0.00 0.07 -0.07 -0.14 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 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 14 6 0.02 0.02 0.00 -0.12 -0.12 0.00 -0.07 0.07 -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 1 0.22 0.03 0.21 -0.08 -0.26 -0.09 -0.15 0.15 -0.14 7 8 9 T2 T2 T2 Frequencies -- 456.2606 456.2606 456.2606 Red. masses -- 2.3670 2.3670 2.3670 Frc consts -- 0.2903 0.2903 0.2903 IR Inten -- 0.2518 0.2518 0.2518 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.10 0.00 0.10 0.10 -0.02 0.02 0.02 0.15 2 6 0.09 -0.09 0.00 0.05 0.05 0.16 0.12 0.12 0.00 3 1 0.17 -0.17 0.00 0.13 0.13 0.31 0.03 0.03 -0.18 4 1 0.30 -0.03 0.14 -0.04 -0.05 0.16 0.20 0.21 -0.01 5 1 0.03 -0.30 -0.14 -0.05 -0.04 0.16 0.21 0.20 -0.01 6 6 0.09 -0.09 0.00 0.08 0.08 -0.15 -0.10 -0.10 -0.04 7 1 0.03 -0.30 0.14 0.02 0.01 -0.15 -0.21 -0.20 -0.05 8 1 0.17 -0.17 0.00 0.13 0.13 -0.25 0.01 0.01 -0.26 9 1 0.30 -0.03 -0.14 0.01 0.02 -0.15 -0.20 -0.21 -0.05 10 6 -0.06 0.06 -0.15 -0.11 -0.07 0.00 0.10 -0.12 -0.02 11 1 0.02 -0.02 -0.15 -0.32 0.01 -0.14 0.15 -0.21 -0.05 12 1 0.02 -0.02 -0.15 -0.06 -0.27 0.15 0.21 -0.24 -0.01 13 1 -0.13 0.13 -0.28 -0.17 -0.17 0.03 -0.02 -0.03 -0.22 14 6 -0.06 0.06 0.15 -0.07 -0.11 0.00 -0.12 0.10 -0.02 15 1 -0.13 0.13 0.28 -0.17 -0.17 0.03 -0.03 -0.02 -0.22 16 1 0.02 -0.01 0.15 -0.27 -0.06 0.15 -0.24 0.21 -0.01 17 1 0.02 -0.02 0.15 0.01 -0.32 -0.14 -0.21 0.15 -0.05 10 11 12 A1 T2 T2 Frequencies -- 735.8362 940.7037 940.7037 Red. masses -- 4.0044 2.6875 2.6875 Frc consts -- 1.2775 1.4012 1.4012 IR Inten -- 0.0000 21.7764 21.7764 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.07 0.07 0.21 0.15 0.15 -0.10 2 6 -0.15 -0.15 -0.15 -0.13 -0.13 -0.10 -0.05 -0.05 -0.11 3 1 -0.15 -0.15 -0.14 -0.19 -0.19 -0.21 0.13 0.13 0.23 4 1 -0.14 -0.15 -0.15 0.01 0.00 -0.07 -0.16 -0.20 -0.07 5 1 -0.15 -0.14 -0.15 0.00 0.01 -0.08 -0.21 -0.16 -0.08 6 6 0.15 0.15 -0.15 0.05 0.05 0.03 -0.13 -0.13 0.15 7 1 0.15 0.14 -0.15 -0.16 -0.14 0.01 -0.13 -0.09 0.11 8 1 0.15 0.15 -0.14 0.22 0.22 -0.31 -0.07 -0.07 0.02 9 1 0.14 0.15 -0.15 -0.13 -0.16 0.01 -0.09 -0.13 0.10 10 6 0.15 -0.15 0.15 -0.07 0.11 -0.04 0.08 0.00 0.02 11 1 0.14 -0.15 0.15 -0.04 -0.02 -0.13 -0.27 0.16 -0.18 12 1 0.15 -0.14 0.15 0.14 -0.19 0.06 0.09 -0.20 0.22 13 1 0.15 -0.15 0.14 -0.24 0.17 -0.26 0.02 -0.18 0.12 14 6 -0.15 0.15 0.15 0.11 -0.07 -0.04 0.00 0.08 0.02 15 1 -0.15 0.15 0.14 0.17 -0.24 -0.26 -0.18 0.02 0.12 16 1 -0.14 0.15 0.15 -0.18 0.14 0.06 -0.20 0.08 0.22 17 1 -0.15 0.14 0.15 -0.02 -0.04 -0.13 0.16 -0.27 -0.19 13 14 15 T2 T1 T1 Frequencies -- 940.7037 1077.8159 1077.8159 Red. masses -- 2.6875 1.1940 1.1940 Frc consts -- 1.4012 0.8172 0.8172 IR Inten -- 21.7764 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.04 0.00 0.02 -0.04 0.03 0.04 0.02 -0.06 3 1 -0.09 0.09 0.00 -0.16 -0.02 -0.12 0.18 0.24 0.30 4 1 -0.26 -0.14 -0.22 -0.09 0.02 -0.14 -0.21 -0.24 -0.06 5 1 0.14 0.26 0.22 0.16 0.21 0.14 -0.18 -0.09 0.06 6 6 0.04 -0.04 0.00 0.02 -0.04 -0.03 0.04 0.02 0.06 7 1 0.14 0.26 -0.22 0.16 0.21 -0.14 -0.18 -0.09 -0.06 8 1 -0.09 0.09 0.00 -0.16 -0.02 0.12 0.18 0.24 -0.30 9 1 -0.26 -0.14 0.22 -0.09 0.02 0.14 -0.21 -0.24 0.06 10 6 -0.10 0.10 -0.14 -0.02 0.04 0.06 -0.04 -0.02 0.03 11 1 -0.14 0.19 -0.10 0.09 -0.18 -0.06 0.21 -0.16 0.14 12 1 -0.19 0.14 -0.10 0.24 -0.21 0.06 0.02 0.09 -0.14 13 1 0.04 -0.04 0.12 -0.24 0.18 -0.30 -0.02 0.16 -0.12 14 6 -0.10 0.10 0.14 -0.02 0.04 -0.06 -0.04 -0.02 -0.03 15 1 0.04 -0.04 -0.12 -0.24 0.18 0.30 -0.02 0.16 0.12 16 1 -0.14 0.19 0.10 0.09 -0.18 0.06 0.21 -0.16 -0.14 17 1 -0.19 0.14 0.10 0.24 -0.21 -0.06 0.02 0.09 0.14 16 17 18 T1 E E Frequencies -- 1077.8159 1184.5380 1184.5380 Red. masses -- 1.1940 1.3049 1.3049 Frc consts -- 0.8172 1.0787 1.0787 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.05 0.00 -0.03 -0.03 0.07 -0.06 0.06 0.00 3 1 -0.11 0.11 0.00 -0.20 -0.20 -0.25 0.11 -0.11 0.00 4 1 -0.23 -0.11 -0.22 0.12 0.19 0.00 0.21 0.11 0.23 5 1 0.11 0.23 0.22 0.19 0.12 0.00 -0.11 -0.21 -0.23 6 6 -0.05 0.05 0.00 0.03 0.03 0.07 0.06 -0.06 0.00 7 1 -0.11 -0.23 0.22 -0.19 -0.12 0.00 0.11 0.21 -0.23 8 1 0.11 -0.11 0.00 0.20 0.20 -0.25 -0.11 0.11 0.00 9 1 0.23 0.11 -0.22 -0.12 -0.19 0.00 -0.21 -0.11 0.23 10 6 0.05 0.05 0.00 0.03 -0.03 -0.07 0.06 0.06 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 1 -0.11 -0.11 0.00 0.20 -0.20 0.25 -0.11 -0.11 0.00 14 6 -0.05 -0.05 0.00 -0.03 0.03 -0.07 -0.06 -0.06 0.00 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 1 -0.11 0.23 0.22 0.19 -0.12 0.00 -0.11 0.21 0.23 19 20 21 T2 T2 T2 Frequencies -- 1305.6764 1305.6764 1305.6764 Red. masses -- 2.0677 2.0677 2.0677 Frc consts -- 2.0768 2.0768 2.0768 IR Inten -- 1.0813 1.0813 1.0813 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 -0.16 0.00 -0.09 -0.09 0.18 0.13 0.13 0.13 2 6 -0.08 0.08 0.00 0.04 0.04 -0.09 -0.04 -0.04 -0.04 3 1 0.20 -0.21 0.00 0.21 0.21 0.24 0.01 0.01 0.05 4 1 0.20 0.08 0.28 -0.12 -0.28 0.08 0.05 0.01 0.01 5 1 -0.07 -0.20 -0.28 -0.28 -0.12 0.07 0.01 0.05 0.01 6 6 -0.08 0.08 0.00 0.02 0.02 -0.07 -0.05 -0.05 -0.07 7 1 -0.08 -0.20 0.28 0.09 -0.01 0.04 0.27 0.13 0.07 8 1 0.21 -0.21 0.00 -0.08 -0.08 0.13 -0.19 -0.19 0.20 9 1 0.20 0.08 -0.28 -0.01 0.09 0.03 0.13 0.27 0.07 10 6 -0.06 0.06 0.02 0.05 0.03 -0.08 -0.06 -0.07 -0.05 11 1 0.11 -0.17 -0.04 -0.17 0.23 -0.11 0.13 0.07 0.27 12 1 0.17 -0.11 -0.04 -0.14 -0.06 0.22 -0.19 0.21 -0.19 13 1 -0.11 0.11 -0.10 0.02 -0.26 0.18 0.27 0.07 0.13 14 6 -0.06 0.06 -0.02 0.03 0.05 -0.08 -0.07 -0.06 -0.05 15 1 -0.11 0.11 0.09 -0.26 0.03 0.18 0.07 0.27 0.13 16 1 0.11 -0.17 0.03 -0.06 -0.14 0.22 0.21 -0.19 -0.19 17 1 0.17 -0.11 0.04 0.23 -0.17 -0.11 0.07 0.13 0.27 22 23 24 T2 T2 T2 Frequencies -- 1455.4899 1455.4899 1455.4899 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4281 1.4281 1.4281 IR Inten -- 5.4611 5.4611 5.4611 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 0.00 0.04 0.04 0.05 -0.03 -0.03 -0.03 3 1 0.02 -0.02 0.00 -0.16 -0.16 -0.34 0.10 0.10 0.23 4 1 0.01 0.00 0.02 -0.34 -0.15 -0.17 0.24 0.13 0.10 5 1 0.00 -0.01 -0.02 -0.15 -0.34 -0.17 0.13 0.24 0.10 6 6 0.00 0.00 0.00 0.04 0.04 -0.05 0.03 0.03 -0.03 7 1 0.00 -0.01 0.02 -0.15 -0.33 0.17 -0.13 -0.24 0.10 8 1 0.02 -0.02 0.00 -0.16 -0.16 0.34 -0.11 -0.11 0.23 9 1 0.01 0.00 -0.02 -0.33 -0.15 0.17 -0.24 -0.13 0.10 10 6 0.04 -0.04 0.05 0.00 0.00 0.00 -0.03 0.03 -0.03 11 1 -0.33 0.15 -0.17 0.01 0.00 0.02 0.24 -0.13 0.10 12 1 -0.15 0.33 -0.17 0.00 0.01 -0.02 0.13 -0.24 0.10 13 1 -0.16 0.16 -0.34 0.02 0.02 0.00 0.11 -0.11 0.23 14 6 0.04 -0.04 -0.05 0.00 0.00 0.00 0.03 -0.03 -0.03 15 1 -0.16 0.16 0.34 0.02 0.02 0.00 -0.10 0.10 0.23 16 1 -0.33 0.15 0.17 0.01 0.00 -0.02 -0.24 0.13 0.10 17 1 -0.15 0.33 0.17 0.00 0.01 0.02 -0.13 0.24 0.10 25 26 27 T1 T1 T1 Frequencies -- 1487.4438 1487.4438 1487.4438 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 -0.02 -0.01 0.03 0.02 -0.02 0.00 3 1 0.13 -0.20 -0.09 0.14 0.01 0.18 -0.26 0.25 -0.01 4 1 -0.05 -0.22 0.18 -0.13 0.16 -0.26 0.15 0.18 -0.05 5 1 0.02 0.14 0.09 0.25 -0.05 -0.30 -0.20 -0.14 0.08 6 6 -0.01 0.02 0.01 -0.02 -0.01 -0.03 -0.02 0.02 0.00 7 1 0.02 0.13 -0.09 0.27 -0.04 0.30 0.18 0.15 0.05 8 1 0.12 -0.20 0.09 0.16 -0.01 -0.18 0.25 -0.26 0.01 9 1 -0.05 -0.22 -0.18 -0.14 0.14 0.26 -0.14 -0.19 -0.08 10 6 0.01 -0.02 -0.03 0.02 0.01 -0.01 0.02 0.02 0.00 11 1 0.05 0.26 0.30 0.14 -0.03 0.09 0.14 -0.18 -0.07 12 1 -0.15 -0.14 0.26 -0.22 0.05 0.18 -0.18 0.14 0.06 13 1 0.00 0.16 -0.18 -0.21 -0.14 -0.09 -0.25 -0.25 0.00 14 6 0.01 -0.02 0.03 0.02 0.01 0.01 -0.02 -0.02 0.00 15 1 0.00 0.15 0.18 -0.19 -0.12 0.09 0.26 0.26 0.00 16 1 0.05 0.26 -0.30 0.13 -0.01 -0.09 -0.15 0.19 -0.07 17 1 -0.15 -0.13 -0.26 -0.21 0.04 -0.17 0.19 -0.15 0.07 28 29 30 E E A1 Frequencies -- 1502.1709 1502.1709 1511.7681 Red. masses -- 1.0342 1.0342 1.1771 Frc consts -- 1.3750 1.3750 1.5850 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.01 0.01 -0.02 0.04 0.04 0.04 3 1 0.25 -0.25 0.00 -0.08 -0.08 -0.17 -0.11 -0.11 -0.24 4 1 -0.15 -0.19 0.06 0.09 -0.18 0.26 -0.24 -0.11 -0.11 5 1 0.19 0.15 -0.06 -0.18 0.09 0.26 -0.11 -0.24 -0.11 6 6 0.02 -0.02 0.00 -0.01 -0.01 -0.02 -0.04 -0.04 0.04 7 1 -0.19 -0.15 -0.06 0.18 -0.09 0.26 0.11 0.24 -0.11 8 1 -0.25 0.25 0.00 0.08 0.08 -0.17 0.11 0.11 -0.24 9 1 0.15 0.19 0.06 -0.09 0.18 0.26 0.24 0.11 -0.11 10 6 0.02 0.02 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.04 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 1 -0.25 -0.25 0.00 0.08 -0.08 0.17 0.11 -0.11 0.24 14 6 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 -0.04 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 1 0.19 -0.15 0.06 -0.18 -0.09 -0.26 -0.11 0.24 0.11 31 32 33 T2 T2 T2 Frequencies -- 1532.3283 1532.3283 1532.3283 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4638 1.4638 1.4638 IR Inten -- 53.3866 53.3866 53.3866 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 0.04 -0.04 0.04 0.00 -0.03 -0.03 -0.04 2 6 -0.01 -0.01 0.02 -0.02 0.02 0.00 0.01 0.01 0.00 3 1 0.11 0.11 0.23 0.29 -0.29 0.00 -0.01 -0.01 -0.03 4 1 -0.11 0.20 -0.30 -0.20 -0.24 0.05 0.02 -0.02 0.05 5 1 0.20 -0.11 -0.30 0.24 0.20 -0.05 -0.02 0.02 0.05 6 6 0.01 0.01 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.02 7 1 -0.03 0.03 -0.07 0.24 0.20 0.05 0.20 -0.11 0.30 8 1 -0.02 -0.01 0.04 0.29 -0.29 0.00 0.11 0.11 -0.23 9 1 0.03 -0.03 -0.07 -0.20 -0.24 -0.05 -0.11 0.20 0.30 10 6 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 11 1 -0.21 0.05 -0.15 -0.06 -0.12 -0.17 -0.08 0.28 0.21 12 1 0.28 -0.07 -0.22 0.12 0.06 -0.17 0.06 -0.21 0.14 13 1 0.26 0.14 0.13 0.07 -0.07 0.14 0.15 0.27 -0.13 14 6 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 15 1 0.14 0.26 0.13 0.07 -0.07 -0.14 0.27 0.15 -0.13 16 1 -0.07 0.28 -0.22 -0.06 -0.12 0.17 -0.21 0.06 0.14 17 1 0.05 -0.21 -0.15 0.12 0.06 0.17 0.28 -0.08 0.21 34 35 36 T2 T2 T2 Frequencies -- 3087.5858 3087.5858 3087.5858 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7868 5.7868 5.7868 IR Inten -- 1.0661 1.0661 1.0661 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 3 1 0.05 0.05 -0.06 -0.22 -0.22 0.24 0.17 0.17 -0.18 4 1 -0.06 0.05 0.05 0.24 -0.23 -0.23 -0.17 0.16 0.16 5 1 0.06 -0.06 0.06 -0.23 0.24 -0.23 0.16 -0.17 0.16 6 6 -0.01 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 7 1 0.06 -0.06 -0.06 -0.22 0.24 0.22 -0.16 0.17 0.16 8 1 0.05 0.05 0.06 -0.22 -0.22 -0.23 -0.17 -0.17 -0.18 9 1 -0.05 0.05 -0.05 0.24 -0.23 0.23 0.17 -0.16 0.16 10 6 0.02 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 11 1 0.24 0.22 -0.22 0.06 0.06 -0.06 -0.17 -0.16 0.16 12 1 -0.23 -0.24 -0.23 -0.05 -0.06 -0.05 0.16 0.17 0.16 13 1 -0.22 0.22 0.23 -0.05 0.05 0.06 0.17 -0.17 -0.18 14 6 0.02 -0.02 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 15 1 -0.22 0.22 -0.24 -0.05 0.05 -0.06 -0.17 0.17 -0.18 16 1 0.24 0.23 0.23 0.06 0.06 0.06 0.17 0.16 0.16 17 1 -0.23 -0.24 0.23 -0.05 -0.05 0.05 -0.16 -0.17 0.16 37 38 39 A1 T1 T1 Frequencies -- 3095.8735 3188.8908 3188.8908 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8304 6.6431 6.6431 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.00 0.03 -0.03 -0.03 0.00 0.03 3 1 -0.16 -0.16 0.17 -0.20 -0.19 0.21 0.20 0.21 -0.21 4 1 0.17 -0.16 -0.16 0.00 0.01 0.00 0.22 -0.21 -0.20 5 1 -0.16 0.17 -0.16 0.20 -0.21 0.19 0.00 0.00 0.01 6 6 -0.01 -0.01 0.01 0.00 0.03 0.03 -0.03 0.00 -0.03 7 1 0.16 -0.17 -0.16 0.21 -0.21 -0.20 -0.01 0.01 0.00 8 1 0.16 0.16 0.17 -0.20 -0.19 -0.21 0.20 0.21 0.21 9 1 -0.17 0.16 -0.16 0.01 0.00 0.01 0.20 -0.20 0.19 10 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 0.03 0.00 -0.03 11 1 -0.17 -0.16 0.16 -0.01 -0.01 0.00 -0.20 -0.20 0.19 12 1 0.16 0.17 0.16 0.20 0.21 0.19 0.01 0.00 0.00 13 1 0.16 -0.16 -0.17 -0.21 0.20 0.21 -0.19 0.20 0.21 14 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 0.03 0.00 0.03 15 1 -0.16 0.16 -0.17 -0.21 0.20 -0.21 -0.19 0.20 -0.21 16 1 0.17 0.16 0.16 0.00 -0.01 0.01 -0.22 -0.21 -0.20 17 1 -0.16 -0.17 0.16 0.21 0.21 -0.20 0.00 -0.01 0.01 40 41 42 T1 E E Frequencies -- 3188.8908 3189.7840 3189.7840 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6431 6.6548 6.6548 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.23 -0.23 0.24 4 1 0.20 -0.19 -0.20 -0.21 0.20 0.20 -0.12 0.12 0.11 5 1 0.20 -0.21 0.21 -0.20 0.21 -0.20 0.12 -0.12 0.11 6 6 0.03 -0.03 0.00 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 -0.19 0.21 0.20 0.20 -0.21 -0.20 -0.12 0.12 0.11 8 1 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.23 0.23 0.24 9 1 -0.22 0.20 -0.21 0.21 -0.20 0.20 0.12 -0.12 0.11 10 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 0.22 0.20 -0.21 0.21 0.20 -0.20 0.12 0.12 -0.11 12 1 0.20 0.21 0.21 0.20 0.21 0.20 -0.12 -0.12 -0.11 13 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.23 -0.23 -0.24 14 6 0.03 0.03 0.00 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.23 0.23 -0.24 16 1 -0.20 -0.19 -0.20 -0.21 -0.20 -0.20 -0.12 -0.12 -0.11 17 1 -0.19 -0.21 0.20 -0.20 -0.21 0.20 0.12 0.12 -0.11 43 44 45 T2 T2 T2 Frequencies -- 3194.6517 3194.6517 3194.6517 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6672 6.6672 6.6672 IR Inten -- 0.7919 0.7919 0.7919 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 -0.02 0.04 -0.01 -0.02 -0.02 -0.02 0.04 3 1 -0.10 -0.09 0.10 -0.13 -0.14 0.14 0.23 0.23 -0.24 4 1 0.16 -0.15 -0.16 -0.22 0.21 0.21 0.12 -0.12 -0.11 5 1 0.24 -0.25 0.24 -0.08 0.08 -0.09 -0.13 0.13 -0.12 6 6 -0.03 0.04 0.02 0.04 -0.01 0.02 0.02 0.02 0.04 7 1 0.24 -0.26 -0.25 -0.08 0.09 0.09 0.12 -0.12 -0.11 8 1 -0.11 -0.10 -0.11 -0.13 -0.14 -0.14 -0.23 -0.23 -0.24 9 1 0.16 -0.15 0.16 -0.22 0.21 -0.20 -0.13 0.13 -0.12 10 6 0.01 0.04 0.02 0.04 0.03 -0.02 -0.02 0.02 0.04 11 1 -0.08 -0.08 0.08 -0.26 -0.24 0.25 0.12 0.12 -0.11 12 1 -0.21 -0.22 -0.21 -0.15 -0.16 -0.16 -0.12 -0.12 -0.11 13 1 0.14 -0.14 -0.14 -0.10 0.11 0.11 0.22 -0.22 -0.24 14 6 0.01 0.04 -0.02 0.04 0.03 0.02 0.02 -0.02 0.04 15 1 0.14 -0.13 0.14 -0.09 0.10 -0.10 -0.23 0.23 -0.24 16 1 -0.09 -0.08 -0.09 -0.25 -0.24 -0.24 -0.12 -0.13 -0.12 17 1 -0.21 -0.22 0.20 -0.15 -0.16 0.16 0.12 0.12 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.86669 390.86669 390.86669 X 0.00000 0.93633 -0.35112 Y 0.00000 0.35112 0.93633 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22159 0.22159 0.22159 Rotational constants (GHZ): 4.61728 4.61728 4.61728 Zero-point vibrational energy 431053.8 (Joules/Mol) 103.02434 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.95 420.85 420.85 420.85 520.64 (Kelvin) 520.64 656.46 656.46 656.46 1058.70 1353.46 1353.46 1353.46 1550.73 1550.73 1550.73 1704.28 1704.28 1878.57 1878.57 1878.57 2094.12 2094.12 2094.12 2140.10 2140.10 2140.10 2161.29 2161.29 2175.09 2204.68 2204.68 2204.68 4442.34 4442.34 4442.34 4454.27 4588.10 4588.10 4588.10 4589.38 4589.38 4596.39 4596.39 4596.39 Zero-point correction= 0.164180 (Hartree/Particle) Thermal correction to Energy= 0.170801 Thermal correction to Enthalpy= 0.171745 Thermal correction to Gibbs Free Energy= 0.137630 Sum of electronic and zero-point Energies= -214.017104 Sum of electronic and thermal Energies= -214.010483 Sum of electronic and thermal Enthalpies= -214.009539 Sum of electronic and thermal Free Energies= -214.043654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.179 24.810 71.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.402 18.849 12.323 Vibration 1 0.633 1.856 2.244 Vibration 2 0.688 1.688 1.459 Vibration 3 0.688 1.688 1.459 Vibration 4 0.688 1.688 1.459 Vibration 5 0.736 1.551 1.114 Vibration 6 0.736 1.551 1.114 Vibration 7 0.814 1.347 0.777 Vibration 8 0.814 1.347 0.777 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.495256D-63 -63.305171 -145.765542 Total V=0 0.162969D+13 12.212105 28.119410 Vib (Bot) 0.270998D-74 -74.567035 -171.696943 Vib (Bot) 1 0.106341D+01 0.026700 0.061478 Vib (Bot) 2 0.652876D+00 -0.185170 -0.426369 Vib (Bot) 3 0.652876D+00 -0.185170 -0.426369 Vib (Bot) 4 0.652876D+00 -0.185170 -0.426369 Vib (Bot) 5 0.505889D+00 -0.295945 -0.681437 Vib (Bot) 6 0.505889D+00 -0.295945 -0.681437 Vib (Bot) 7 0.373938D+00 -0.427201 -0.983666 Vib (Bot) 8 0.373938D+00 -0.427201 -0.983666 Vib (Bot) 9 0.373938D+00 -0.427201 -0.983666 Vib (V=0) 0.891745D+01 0.950241 2.188010 Vib (V=0) 1 0.167509D+01 0.224038 0.515866 Vib (V=0) 2 0.132234D+01 0.121344 0.279405 Vib (V=0) 3 0.132234D+01 0.121344 0.279405 Vib (V=0) 4 0.132234D+01 0.121344 0.279405 Vib (V=0) 5 0.121128D+01 0.083246 0.191680 Vib (V=0) 6 0.121128D+01 0.083246 0.191680 Vib (V=0) 7 0.112436D+01 0.050907 0.117217 Vib (V=0) 8 0.112436D+01 0.050907 0.117217 Vib (V=0) 9 0.112436D+01 0.050907 0.117217 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728967D+04 3.862708 8.894214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 6 -0.000027255 -0.000027255 -0.000027255 3 1 0.000006580 0.000006580 0.000001016 4 1 0.000001016 0.000006580 0.000006580 5 1 0.000006580 0.000001016 0.000006580 6 6 0.000027255 0.000027255 -0.000027255 7 1 -0.000006580 -0.000001016 0.000006580 8 1 -0.000006580 -0.000006580 0.000001016 9 1 -0.000001016 -0.000006580 0.000006580 10 6 0.000027255 -0.000027255 0.000027255 11 1 -0.000001016 0.000006580 -0.000006580 12 1 -0.000006580 0.000001016 -0.000006580 13 1 -0.000006580 0.000006580 -0.000001016 14 6 -0.000027255 0.000027255 0.000027255 15 1 0.000006580 -0.000006580 -0.000001016 16 1 0.000001016 -0.000006580 -0.000006580 17 1 0.000006580 -0.000001016 -0.000006580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027255 RMS 0.000013979 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 0.11214 0.11214 0.11214 0.13249 Eigenvalues --- 0.13249 0.19576 0.19576 0.19576 0.23928 Eigenvalues --- 0.42171 0.42171 0.42171 0.61830 0.67061 Eigenvalues --- 0.67061 0.67061 0.77915 0.77915 0.77915 Eigenvalues --- 0.90634 0.90634 0.90634 0.94109 0.94109 Angle between quadratic step and forces= 23.98 degrees. ClnCor: largest displacement from symmetrization is 5.33D-12 for atom 17. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.64690 -0.00003 0.00000 -0.00006 -0.00006 1.64684 Y2 1.64690 -0.00003 0.00000 -0.00006 -0.00006 1.64684 Z2 1.64690 -0.00003 0.00000 -0.00006 -0.00006 1.64684 X3 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 Y3 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 Z3 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 X4 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 Y4 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 Z4 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 X5 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 Y5 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 Z5 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 X6 -1.64690 0.00003 0.00000 0.00006 0.00006 -1.64684 Y6 -1.64690 0.00003 0.00000 0.00006 0.00006 -1.64684 Z6 1.64690 -0.00003 0.00000 -0.00006 -0.00006 1.64684 X7 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Y7 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 Z7 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 X8 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Y8 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Z8 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 X9 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 Y9 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Z9 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 X10 -1.64690 0.00003 0.00000 0.00006 0.00006 -1.64684 Y10 1.64690 -0.00003 0.00000 -0.00006 -0.00006 1.64684 Z10 -1.64690 0.00003 0.00000 0.00006 0.00006 -1.64684 X11 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 Y11 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 Z11 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 X12 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Y12 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 Z12 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 X13 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Y13 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 Z13 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 X14 1.64690 -0.00003 0.00000 -0.00006 -0.00006 1.64684 Y14 -1.64690 0.00003 0.00000 0.00006 0.00006 -1.64684 Z14 -1.64690 0.00003 0.00000 0.00006 0.00006 -1.64684 X15 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 Y15 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Z15 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 X16 0.44031 0.00000 0.00000 0.00002 0.00002 0.44033 Y16 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Z16 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 X17 2.82760 0.00001 0.00000 0.00000 0.00000 2.82760 Y17 -0.44031 0.00000 0.00000 -0.00002 -0.00002 -0.44033 Z17 -2.82760 -0.00001 0.00000 0.00000 0.00000 -2.82760 Item Value Threshold Converged? 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002725,0.00002725,0.00002725,-0.00000658,-0.00000658,-0.00000102,-0.00 000102,-0.00000658,-0.00000658,-0.00000658,-0.00000102,-0.00000658,-0. 00002725,-0.00002725,0.00002725,0.00000658,0.00000102,-0.00000658,0.00 000658,0.00000658,-0.00000102,0.00000102,0.00000658,-0.00000658,-0.000 02725,0.00002725,-0.00002725,0.00000102,-0.00000658,0.00000658,0.00000 658,-0.00000102,0.00000658,0.00000658,-0.00000658,0.00000102,0.0000272 5,-0.00002725,-0.00002725,-0.00000658,0.00000658,0.00000102,-0.0000010 2,0.00000658,0.00000658,-0.00000658,0.00000102,0.00000658\\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 4 minutes 24.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 15:29:07 2014.