Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NR4_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ PS817_NR4_OPT_FREQ ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. C 0. 0. 1.50934 H 0. 1.03153 1.86237 H -0.89333 -0.51576 1.86237 H 0.89333 -0.51576 1.86237 C 0. -1.42302 -0.50311 H -0.89333 -1.92778 -0.13452 H 0. -1.41202 -1.59332 H 0.89333 -1.92778 -0.13452 C 1.23237 0.71151 -0.50311 H 1.22284 0.70601 -1.59332 H 1.22284 1.73753 -0.13452 H 2.11617 0.19025 -0.13452 C -1.23237 0.71151 -0.50311 H -1.22284 1.73753 -0.13452 H -1.22284 0.70601 -1.59332 H -2.11617 0.19025 -0.13452 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 0.000000 0.000000 1.509341 3 1 0 0.000000 1.031526 1.862369 4 1 0 -0.893327 -0.515763 1.862369 5 1 0 0.893327 -0.515763 1.862369 6 6 0 0.000000 -1.423021 -0.503114 7 1 0 -0.893327 -1.927779 -0.134524 8 1 0 0.000000 -1.412016 -1.593321 9 1 0 0.893327 -1.927779 -0.134524 10 6 0 1.232372 0.711510 -0.503114 11 1 0 1.222842 0.706008 -1.593321 12 1 0 1.222842 1.737534 -0.134524 13 1 0 2.116169 0.190245 -0.134524 14 6 0 -1.232372 0.711510 -0.503114 15 1 0 -1.222842 1.737534 -0.134524 16 1 0 -1.222842 0.706008 -1.593321 17 1 0 -2.116169 0.190245 -0.134524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509341 0.000000 3 H 2.128958 1.090263 0.000000 4 H 2.128958 1.090263 1.786655 0.000000 5 H 2.128958 1.090263 1.786655 1.786655 0.000000 6 C 1.509341 2.464744 3.408857 2.686384 2.686384 7 H 2.128958 2.686384 3.680095 2.445684 3.028779 8 H 2.128958 3.408857 4.232339 3.680095 3.680095 9 H 2.128958 2.686384 3.680095 3.028779 2.445684 10 C 1.509341 2.464744 2.686384 3.408857 2.686384 11 H 2.128958 3.408857 3.680095 4.232339 3.680095 12 H 2.128958 2.686384 2.445684 3.680095 3.028779 13 H 2.128958 2.686384 3.028779 3.680095 2.445684 14 C 1.509341 2.464744 2.686384 2.686384 3.408857 15 H 2.128958 2.686384 2.445684 3.028779 3.680095 16 H 2.128958 3.408857 3.680095 3.680095 4.232339 17 H 2.128958 2.686384 3.028779 2.445684 3.680095 6 7 8 9 10 6 C 0.000000 7 H 1.090263 0.000000 8 H 1.090263 1.786655 0.000000 9 H 1.090263 1.786655 1.786655 0.000000 10 C 2.464744 3.408857 2.686384 2.686384 0.000000 11 H 2.686384 3.680095 2.445684 3.028779 1.090263 12 H 3.408857 4.232339 3.680095 3.680095 1.090263 13 H 2.686384 3.680095 3.028779 2.445684 1.090263 14 C 2.464744 2.686384 2.686384 3.408857 2.464744 15 H 3.408857 3.680095 3.680095 4.232339 2.686384 16 H 2.686384 3.028779 2.445684 3.680095 2.686384 17 H 2.686384 2.445684 3.028779 3.680095 3.408857 11 12 13 14 15 11 H 0.000000 12 H 1.786655 0.000000 13 H 1.786655 1.786655 0.000000 14 C 2.686384 2.686384 3.408857 0.000000 15 H 3.028779 2.445684 3.680095 1.090263 0.000000 16 H 2.445684 3.028779 3.680095 1.090263 1.786655 17 H 3.680095 3.680095 4.232339 1.090263 1.786655 16 17 16 H 0.000000 17 H 1.786655 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 0.871419 0.871419 0.871419 3 1 0 1.496358 1.496358 0.233002 4 1 0 0.233002 1.496358 1.496358 5 1 0 1.496358 0.233002 1.496358 6 6 0 -0.871419 -0.871419 0.871419 7 1 0 -1.496358 -0.233002 1.496358 8 1 0 -1.496358 -1.496358 0.233002 9 1 0 -0.233002 -1.496358 1.496358 10 6 0 0.871419 -0.871419 -0.871419 11 1 0 0.233002 -1.496358 -1.496358 12 1 0 1.496358 -0.233002 -1.496358 13 1 0 1.496358 -1.496358 -0.233002 14 6 0 -0.871419 0.871419 -0.871419 15 1 0 -0.233002 1.496358 -1.496358 16 1 0 -1.496358 0.233002 -1.496358 17 1 0 -1.496358 1.496358 -0.233002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177380 4.6177380 4.6177380 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 213.0928588689 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=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181284108 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 4.39D-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= 2.12D-11 1.12D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.53D-14 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.23D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92556 -0.92556 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01167 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29683 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27497 1.27497 1.27497 1.30289 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58820 1.61886 1.61886 Alpha virt. eigenvalues -- 1.61886 1.63898 1.63898 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69278 1.82221 1.82221 1.82221 1.83658 Alpha virt. eigenvalues -- 1.86849 1.86849 1.86849 1.90600 1.91310 Alpha virt. eigenvalues -- 1.91310 1.91310 1.92359 1.92359 2.10491 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21812 2.21812 2.21812 Alpha virt. eigenvalues -- 2.40710 2.40710 2.44136 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47235 2.47834 2.47834 2.47834 2.66390 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71254 2.71254 2.75265 Alpha virt. eigenvalues -- 2.75265 2.75265 2.95956 3.03734 3.03734 Alpha virt. eigenvalues -- 3.03734 3.20507 3.20507 3.20507 3.23309 Alpha virt. eigenvalues -- 3.23309 3.23309 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33175 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780355 0.240686 -0.028840 -0.028840 -0.028840 0.240686 2 C 0.240686 4.928790 0.390106 0.390106 0.390106 -0.045936 3 H -0.028840 0.390106 0.499909 -0.023034 -0.023034 0.003863 4 H -0.028840 0.390106 -0.023034 0.499909 -0.023034 -0.002991 5 H -0.028840 0.390106 -0.023034 -0.023034 0.499909 -0.002991 6 C 0.240686 -0.045936 0.003863 -0.002991 -0.002991 4.928790 7 H -0.028840 -0.002991 0.000010 0.003156 -0.000389 0.390106 8 H -0.028840 0.003863 -0.000192 0.000010 0.000010 0.390106 9 H -0.028840 -0.002991 0.000010 -0.000389 0.003156 0.390106 10 C 0.240686 -0.045936 -0.002991 0.003863 -0.002991 -0.045936 11 H -0.028840 0.003863 0.000010 -0.000192 0.000010 -0.002991 12 H -0.028840 -0.002991 0.003156 0.000010 -0.000389 0.003863 13 H -0.028840 -0.002991 -0.000389 0.000010 0.003156 -0.002991 14 C 0.240686 -0.045936 -0.002991 -0.002991 0.003863 -0.045936 15 H -0.028840 -0.002991 0.003156 -0.000389 0.000010 0.003863 16 H -0.028840 0.003863 0.000010 0.000010 -0.000192 -0.002991 17 H -0.028840 -0.002991 -0.000389 0.003156 0.000010 -0.002991 7 8 9 10 11 12 1 N -0.028840 -0.028840 -0.028840 0.240686 -0.028840 -0.028840 2 C -0.002991 0.003863 -0.002991 -0.045936 0.003863 -0.002991 3 H 0.000010 -0.000192 0.000010 -0.002991 0.000010 0.003156 4 H 0.003156 0.000010 -0.000389 0.003863 -0.000192 0.000010 5 H -0.000389 0.000010 0.003156 -0.002991 0.000010 -0.000389 6 C 0.390106 0.390106 0.390106 -0.045936 -0.002991 0.003863 7 H 0.499909 -0.023034 -0.023034 0.003863 0.000010 -0.000192 8 H -0.023034 0.499909 -0.023034 -0.002991 0.003156 0.000010 9 H -0.023034 -0.023034 0.499909 -0.002991 -0.000389 0.000010 10 C 0.003863 -0.002991 -0.002991 4.928790 0.390106 0.390106 11 H 0.000010 0.003156 -0.000389 0.390106 0.499909 -0.023034 12 H -0.000192 0.000010 0.000010 0.390106 -0.023034 0.499909 13 H 0.000010 -0.000389 0.003156 0.390106 -0.023034 -0.023034 14 C -0.002991 -0.002991 0.003863 -0.045936 -0.002991 -0.002991 15 H 0.000010 0.000010 -0.000192 -0.002991 -0.000389 0.003156 16 H -0.000389 0.003156 0.000010 -0.002991 0.003156 -0.000389 17 H 0.003156 -0.000389 0.000010 0.003863 0.000010 0.000010 13 14 15 16 17 1 N -0.028840 0.240686 -0.028840 -0.028840 -0.028840 2 C -0.002991 -0.045936 -0.002991 0.003863 -0.002991 3 H -0.000389 -0.002991 0.003156 0.000010 -0.000389 4 H 0.000010 -0.002991 -0.000389 0.000010 0.003156 5 H 0.003156 0.003863 0.000010 -0.000192 0.000010 6 C -0.002991 -0.045936 0.003863 -0.002991 -0.002991 7 H 0.000010 -0.002991 0.000010 -0.000389 0.003156 8 H -0.000389 -0.002991 0.000010 0.003156 -0.000389 9 H 0.003156 0.003863 -0.000192 0.000010 0.000010 10 C 0.390106 -0.045936 -0.002991 -0.002991 0.003863 11 H -0.023034 -0.002991 -0.000389 0.003156 0.000010 12 H -0.023034 -0.002991 0.003156 -0.000389 0.000010 13 H 0.499909 0.003863 0.000010 0.000010 -0.000192 14 C 0.003863 4.928790 0.390106 0.390106 0.390106 15 H 0.000010 0.390106 0.499909 -0.023034 -0.023034 16 H 0.000010 0.390106 -0.023034 0.499909 -0.023034 17 H -0.000192 0.390106 -0.023034 -0.023034 0.499909 Mulliken charges: 1 1 N -0.397024 2 C -0.195629 3 H 0.181628 4 H 0.181628 5 H 0.181628 6 C -0.195629 7 H 0.181628 8 H 0.181628 9 H 0.181628 10 C -0.195629 11 H 0.181628 12 H 0.181628 13 H 0.181628 14 C -0.195629 15 H 0.181628 16 H 0.181628 17 H 0.181628 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397024 2 C 0.349256 6 C 0.349256 10 C 0.349256 14 C 0.349256 APT charges: 1 1 N -0.362766 2 C 0.190856 3 H 0.049945 4 H 0.049945 5 H 0.049945 6 C 0.190856 7 H 0.049945 8 H 0.049945 9 H 0.049945 10 C 0.190856 11 H 0.049945 12 H 0.049945 13 H 0.049945 14 C 0.190856 15 H 0.049945 16 H 0.049945 17 H 0.049945 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362766 2 C 0.340692 6 C 0.340692 10 C 0.340692 14 C 0.340692 Electronic spatial extent (au): = 447.1061 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= -25.8384 YY= -25.8384 ZZ= -25.8384 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= 0.9845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0899 YYYY= -181.0899 ZZZZ= -181.0899 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9817 XXZZ= -53.9817 YYZZ= -53.9817 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130928588689D+02 E-N=-9.116453688593D+02 KE= 2.120109683688D+02 Symmetry A KE= 8.621726382219D+01 Symmetry B1 KE= 4.193123484887D+01 Symmetry B2 KE= 4.193123484887D+01 Symmetry B3 KE= 4.193123484887D+01 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 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 --- -0.0010 -0.0007 -0.0007 22.6365 22.6365 22.6365 Low frequencies --- 190.5259 293.9048 293.9048 Diagonal vibrational polarizability: 1.3976820 1.3976820 1.3976820 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 -- 190.5259 293.9023 293.9023 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0216 0.0526 0.0526 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 0.01 0.01 -0.02 -0.01 0.01 0.00 3 1 -0.20 0.20 0.00 0.01 0.00 -0.04 -0.30 0.30 0.00 4 1 0.00 -0.20 0.20 0.02 0.03 -0.03 -0.02 -0.28 0.28 5 1 0.20 0.00 -0.20 0.02 0.02 -0.02 0.28 0.02 -0.28 6 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 7 1 -0.20 0.00 -0.20 0.02 0.02 0.02 0.28 0.02 0.28 8 1 0.20 -0.20 0.00 0.01 0.00 0.04 -0.30 0.30 0.00 9 1 0.00 0.20 0.20 0.02 0.02 0.03 -0.02 -0.28 -0.28 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.02 11 1 0.00 0.20 -0.20 -0.02 0.28 -0.28 0.02 -0.02 0.02 12 1 0.20 0.00 0.20 0.28 -0.02 0.28 0.03 -0.02 0.03 13 1 -0.20 -0.20 0.00 -0.30 -0.30 0.00 0.00 -0.01 0.04 14 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.02 15 1 0.00 -0.20 -0.20 -0.02 0.28 0.28 0.02 -0.02 -0.02 16 1 -0.20 0.00 0.20 0.28 -0.02 -0.28 0.02 -0.02 -0.03 17 1 0.20 0.20 0.00 -0.30 -0.30 0.00 0.00 -0.01 -0.04 4 5 6 T1 E E Frequencies -- 293.9023 362.0328 362.0328 Red. masses -- 1.0331 2.3484 2.3484 Frc consts -- 0.0526 0.1813 0.1813 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 0.22 -0.21 -0.26 0.08 -0.09 -0.15 -0.15 0.14 5 1 -0.22 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 0.21 -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 -0.21 -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 -0.03 -0.22 -0.21 0.26 0.08 0.09 0.15 -0.15 -0.14 16 1 -0.22 -0.03 0.21 0.08 0.26 -0.09 0.15 -0.15 -0.14 17 1 0.18 0.18 0.00 0.17 0.17 0.00 -0.01 0.01 -0.30 7 8 9 T2 T2 T2 Frequencies -- 456.4803 456.4803 456.4803 Red. masses -- 2.3678 2.3678 2.3678 Frc consts -- 0.2907 0.2907 0.2907 IR Inten -- 0.2515 0.2515 0.2515 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.11 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 0.15 -0.05 -0.05 0.16 0.20 0.21 -0.01 5 1 0.02 -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 0.02 -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 -0.15 0.01 0.02 -0.15 -0.20 -0.21 -0.05 10 6 -0.06 0.06 0.15 -0.07 -0.11 0.00 -0.12 0.10 -0.02 11 1 0.01 -0.02 0.16 -0.27 -0.06 0.15 -0.24 0.21 -0.01 12 1 0.02 -0.02 0.15 0.01 -0.32 -0.14 -0.21 0.15 -0.05 13 1 -0.13 0.13 0.28 -0.17 -0.17 0.03 -0.03 -0.02 -0.22 14 6 -0.06 0.06 -0.15 -0.11 -0.08 0.00 0.10 -0.12 -0.02 15 1 0.01 -0.01 -0.16 -0.32 0.01 -0.14 0.15 -0.21 -0.05 16 1 0.01 -0.02 -0.15 -0.06 -0.27 0.15 0.21 -0.24 -0.01 17 1 -0.13 0.13 -0.28 -0.17 -0.17 0.03 -0.02 -0.03 -0.22 10 11 12 A1 T2 T2 Frequencies -- 736.1170 941.1291 941.1291 Red. masses -- 4.0026 2.6863 2.6863 Frc consts -- 1.2779 1.4018 1.4018 IR Inten -- 0.0000 21.7793 21.7793 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 0.03 0.22 -0.08 2 6 0.15 0.15 0.15 -0.13 -0.13 -0.10 -0.06 -0.01 -0.09 3 1 0.15 0.15 0.14 -0.19 -0.19 -0.21 0.16 0.06 0.19 4 1 0.14 0.15 0.15 0.01 0.00 -0.08 0.01 -0.09 0.06 5 1 0.15 0.14 0.15 0.00 0.01 -0.08 -0.25 -0.28 -0.19 6 6 -0.15 -0.15 0.15 0.05 0.05 0.03 -0.13 -0.08 0.12 7 1 -0.15 -0.14 0.15 -0.16 -0.13 0.01 -0.18 -0.22 0.21 8 1 -0.15 -0.15 0.14 0.22 0.22 -0.31 0.00 -0.10 0.01 9 1 -0.14 -0.15 0.15 -0.14 -0.16 0.01 0.07 -0.03 -0.04 10 6 0.15 -0.15 -0.15 0.11 -0.07 -0.04 0.05 0.01 -0.07 11 1 0.14 -0.15 -0.15 -0.19 0.14 0.06 -0.08 -0.04 0.12 12 1 0.15 -0.14 -0.15 -0.02 -0.04 -0.13 0.24 -0.30 -0.21 13 1 0.15 -0.15 -0.14 0.17 -0.24 -0.26 -0.16 0.04 0.17 14 6 -0.15 0.15 -0.15 -0.07 0.11 -0.04 0.12 -0.06 0.09 15 1 -0.14 0.15 -0.15 -0.04 -0.02 -0.13 -0.14 0.03 -0.10 16 1 -0.15 0.14 -0.15 0.14 -0.18 0.06 0.18 -0.24 0.23 17 1 -0.15 0.15 -0.14 -0.24 0.17 -0.26 0.00 -0.12 0.03 13 14 15 T2 T1 T1 Frequencies -- 941.1291 1078.1474 1078.1474 Red. masses -- 2.6863 1.1941 1.1941 Frc consts -- 1.4018 0.8178 0.8178 IR Inten -- 21.7793 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.22 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 -0.06 0.01 0.04 -0.06 -0.04 0.01 0.03 3 1 0.00 0.14 0.13 0.24 0.16 0.28 -0.05 -0.18 -0.16 4 1 -0.31 -0.23 -0.23 -0.06 -0.16 0.08 0.22 0.18 0.13 5 1 0.00 0.12 0.14 -0.24 -0.22 -0.08 0.05 -0.06 -0.13 6 6 -0.04 -0.11 0.08 0.01 0.04 0.06 -0.04 0.01 -0.03 7 1 0.04 0.16 -0.12 -0.24 -0.22 0.08 0.05 -0.06 0.13 8 1 -0.11 0.03 0.01 0.24 0.16 -0.28 -0.05 -0.18 0.16 9 1 -0.26 -0.19 0.24 -0.06 -0.16 -0.08 0.22 0.18 -0.14 10 6 -0.08 0.13 0.13 -0.01 -0.04 0.03 0.04 -0.01 0.06 11 1 -0.23 0.20 0.20 0.06 0.05 -0.13 -0.22 0.24 0.08 12 1 -0.06 -0.04 -0.02 -0.18 0.22 0.13 -0.16 0.06 -0.08 13 1 -0.07 -0.02 -0.03 0.18 -0.05 -0.16 0.16 -0.24 -0.28 14 6 -0.03 0.08 -0.11 -0.01 -0.04 -0.03 0.04 -0.01 -0.06 15 1 -0.27 0.24 -0.19 0.06 0.05 0.13 -0.22 0.24 -0.08 16 1 -0.10 0.00 0.04 -0.18 0.22 -0.14 -0.16 0.06 0.08 17 1 0.04 -0.13 0.16 0.18 -0.05 0.16 0.16 -0.24 0.28 16 17 18 T1 E E Frequencies -- 1078.1474 1184.8013 1184.8013 Red. masses -- 1.1941 1.3047 1.3047 Frc consts -- 0.8178 1.0791 1.0791 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 0.23 -0.11 0.22 -0.12 0.19 0.00 0.21 -0.11 0.23 16 1 -0.11 0.23 -0.22 -0.19 0.12 0.00 -0.11 0.21 -0.23 17 1 0.11 0.11 0.00 0.20 -0.20 0.25 0.11 0.11 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.8895 1305.8895 1305.8895 Red. masses -- 2.0677 2.0677 2.0677 Frc consts -- 2.0775 2.0775 2.0775 IR Inten -- 1.0844 1.0844 1.0844 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 -0.21 0.20 0.00 0.20 0.21 0.24 0.01 0.01 0.05 4 1 -0.20 -0.07 -0.28 -0.12 -0.28 0.07 0.05 0.01 0.01 5 1 0.08 0.20 0.28 -0.28 -0.12 0.08 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 0.03 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 0.04 0.13 0.27 0.07 10 6 0.06 -0.06 0.02 0.03 0.05 -0.08 -0.07 -0.06 -0.05 11 1 -0.11 0.17 -0.04 -0.06 -0.14 0.22 0.21 -0.19 -0.19 12 1 -0.17 0.11 -0.04 0.23 -0.17 -0.11 0.07 0.13 0.27 13 1 0.11 -0.11 -0.10 -0.26 0.02 0.18 0.07 0.27 0.13 14 6 0.06 -0.06 -0.02 0.06 0.03 -0.08 -0.06 -0.07 -0.05 15 1 -0.11 0.17 0.04 -0.17 0.23 -0.11 0.13 0.07 0.27 16 1 -0.17 0.11 0.03 -0.14 -0.06 0.22 -0.19 0.21 -0.19 17 1 0.11 -0.11 0.09 0.02 -0.26 0.18 0.27 0.07 0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.7862 1455.7862 1455.7862 Red. masses -- 1.1442 1.1442 1.1442 Frc consts -- 1.4287 1.4287 1.4287 IR Inten -- 5.4677 5.4677 5.4677 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 -0.34 0.15 -0.17 0.01 0.00 0.02 -0.24 0.13 -0.10 16 1 -0.15 0.34 -0.17 0.00 0.01 -0.02 -0.13 0.24 -0.10 17 1 -0.16 0.16 -0.34 0.02 0.02 0.00 -0.10 0.10 -0.23 25 26 27 T1 T1 T1 Frequencies -- 1487.5911 1487.5911 1487.5911 Red. masses -- 1.0437 1.0437 1.0437 Frc consts -- 1.3608 1.3608 1.3608 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 0.03 0.02 -0.01 -0.01 0.02 -0.02 0.00 3 1 0.03 0.13 0.19 -0.19 0.13 -0.06 -0.26 0.26 0.00 4 1 -0.07 0.25 -0.31 0.12 0.05 0.05 0.15 0.20 -0.07 5 1 0.18 -0.12 -0.28 -0.19 -0.06 0.14 -0.19 -0.15 0.07 6 6 -0.01 -0.02 -0.03 0.02 -0.01 0.01 -0.02 0.02 0.00 7 1 0.17 -0.13 0.28 -0.20 -0.07 -0.14 0.18 0.14 0.07 8 1 0.02 0.14 -0.19 -0.21 0.16 0.06 0.25 -0.24 0.00 9 1 -0.06 0.26 0.31 0.13 0.06 -0.05 -0.14 -0.18 -0.06 10 6 0.01 0.02 -0.01 -0.02 0.01 -0.03 -0.02 -0.02 0.00 11 1 0.07 -0.20 0.14 -0.12 -0.18 0.28 -0.15 0.17 -0.05 12 1 -0.06 0.13 0.05 0.25 0.07 0.31 0.20 -0.14 0.08 13 1 -0.15 -0.20 -0.06 0.12 -0.04 -0.19 0.26 0.25 -0.01 14 6 0.01 0.02 0.01 -0.02 0.01 0.03 0.02 0.02 0.00 15 1 0.06 -0.19 -0.14 -0.13 -0.17 -0.28 0.14 -0.20 -0.08 16 1 -0.05 0.12 -0.05 0.26 0.06 -0.31 -0.18 0.15 0.05 17 1 -0.14 -0.19 0.06 0.15 -0.01 0.19 -0.25 -0.26 0.01 28 29 30 E E A1 Frequencies -- 1502.3139 1502.3139 1512.0907 Red. masses -- 1.0342 1.0342 1.1772 Frc consts -- 1.3752 1.3752 1.5859 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 -0.15 0.19 0.06 0.09 0.18 0.26 -0.24 0.11 -0.11 16 1 0.19 -0.15 -0.06 -0.18 -0.09 0.26 -0.11 0.24 -0.11 17 1 0.25 0.25 0.00 -0.08 0.08 -0.17 -0.11 0.11 -0.24 31 32 33 T2 T2 T2 Frequencies -- 1532.4660 1532.4660 1532.4660 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4640 1.4640 1.4640 IR Inten -- 53.3917 53.3917 53.3917 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 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 0.01 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 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 11 1 0.07 -0.28 0.22 -0.06 -0.12 0.17 -0.21 0.06 0.14 12 1 -0.05 0.21 0.15 0.12 0.06 0.17 0.28 -0.08 0.21 13 1 -0.14 -0.26 -0.13 0.07 -0.07 -0.14 0.27 0.15 -0.13 14 6 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 15 1 0.21 -0.05 0.15 -0.06 -0.12 -0.17 -0.08 0.28 0.21 16 1 -0.28 0.07 0.22 0.12 0.06 -0.17 0.06 -0.21 0.14 17 1 -0.26 -0.14 -0.13 0.07 -0.07 0.14 0.15 0.27 -0.13 34 35 36 T2 T2 T2 Frequencies -- 3086.6621 3086.6621 3086.6621 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7834 5.7834 5.7834 IR Inten -- 1.0663 1.0663 1.0663 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 0.02 0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 -0.23 -0.23 0.24 0.17 0.17 -0.18 4 1 0.00 0.00 0.00 0.24 -0.23 -0.23 -0.17 0.16 0.16 5 1 0.00 0.00 0.00 -0.23 0.24 -0.23 0.16 -0.17 0.16 6 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.01 0.01 -0.01 7 1 0.00 0.00 0.00 -0.23 0.25 0.23 -0.16 0.17 0.16 8 1 0.00 0.00 0.00 -0.23 -0.23 -0.24 -0.16 -0.16 -0.17 9 1 0.00 -0.01 0.00 0.25 -0.23 0.23 0.17 -0.16 0.16 10 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 0.25 0.23 0.23 0.01 0.01 0.01 0.17 0.16 0.16 12 1 -0.23 -0.25 0.23 0.00 0.00 0.00 -0.16 -0.17 0.16 13 1 -0.23 0.23 -0.24 0.00 0.00 0.00 -0.17 0.17 -0.18 14 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 15 1 0.24 0.23 -0.23 0.00 0.00 0.00 -0.17 -0.16 0.16 16 1 -0.23 -0.24 -0.23 0.01 0.01 0.01 0.16 0.17 0.16 17 1 -0.23 0.23 0.24 0.00 0.00 0.00 0.17 -0.17 -0.18 37 38 39 A1 T1 T1 Frequencies -- 3094.9586 3187.8243 3187.8243 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8271 6.6386 6.6386 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 0.02 -0.03 0.00 0.02 0.02 -0.05 3 1 0.16 0.16 -0.17 0.01 0.00 -0.01 -0.28 -0.28 0.30 4 1 -0.17 0.16 0.16 -0.15 0.14 0.14 -0.15 0.15 0.14 5 1 0.16 -0.17 0.16 -0.15 0.16 -0.15 0.14 -0.14 0.13 6 6 0.01 0.01 -0.01 0.02 -0.02 0.00 0.02 0.02 0.05 7 1 -0.16 0.17 0.16 -0.14 0.15 0.14 0.14 -0.14 -0.13 8 1 -0.16 -0.16 -0.17 0.01 0.01 0.01 -0.28 -0.28 -0.30 9 1 0.17 -0.16 0.16 -0.14 0.13 -0.13 -0.15 0.15 -0.14 10 6 -0.01 0.01 0.01 -0.02 0.02 -0.05 -0.02 -0.02 0.00 11 1 -0.17 -0.16 -0.16 0.15 0.15 0.14 0.15 0.14 0.15 12 1 0.16 0.17 -0.16 -0.15 -0.15 0.14 0.13 0.14 -0.14 13 1 0.16 -0.16 0.17 0.28 -0.28 0.30 0.01 -0.01 0.01 14 6 0.01 -0.01 0.01 -0.02 0.03 0.05 -0.02 -0.02 0.00 15 1 0.17 0.16 -0.16 0.14 0.14 -0.13 0.15 0.14 -0.15 16 1 -0.16 -0.17 -0.16 -0.16 -0.16 -0.14 0.14 0.14 0.14 17 1 -0.16 0.16 0.17 0.28 -0.28 -0.30 0.01 -0.01 -0.01 40 41 42 T1 E E Frequencies -- 3187.8243 3188.7167 3188.7167 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6386 6.6503 6.6503 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 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.23 -0.23 0.24 4 1 -0.21 0.20 0.20 0.21 -0.20 -0.20 -0.12 0.12 0.11 5 1 -0.19 0.21 -0.20 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 0.20 -0.21 -0.21 -0.20 0.21 0.20 -0.12 0.12 0.11 8 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.23 0.23 0.24 9 1 0.21 -0.20 0.20 -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 0.21 0.19 0.20 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 -0.01 0.00 -0.01 -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 -0.21 -0.20 0.20 -0.21 -0.20 0.20 0.12 0.12 -0.11 16 1 -0.19 -0.21 -0.20 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 17 1 0.00 0.01 0.01 0.01 0.01 0.00 0.23 -0.23 -0.24 43 44 45 T2 T2 T2 Frequencies -- 3193.5900 3193.5900 3193.5900 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6627 6.6627 6.6627 IR Inten -- 0.7965 0.7965 0.7965 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 0.04 -0.04 0.00 0.01 0.01 -0.03 -0.02 -0.02 0.04 3 1 0.01 0.00 0.00 -0.16 -0.16 0.16 0.23 0.23 -0.25 4 1 -0.25 0.24 0.25 -0.08 0.08 0.07 0.13 -0.13 -0.12 5 1 -0.24 0.26 -0.25 0.07 -0.08 0.07 -0.12 0.12 -0.11 6 6 0.04 -0.04 0.00 0.01 0.01 0.03 0.02 0.02 0.04 7 1 -0.24 0.25 0.25 0.08 -0.09 -0.08 0.12 -0.12 -0.11 8 1 0.00 -0.01 0.00 -0.18 -0.18 -0.18 -0.22 -0.22 -0.23 9 1 -0.26 0.24 -0.25 -0.09 0.09 -0.08 -0.12 0.12 -0.11 10 6 0.01 -0.01 0.03 0.04 0.04 0.00 0.02 -0.02 0.04 11 1 -0.08 -0.08 -0.07 -0.26 -0.25 -0.25 -0.11 -0.11 -0.10 12 1 0.08 0.08 -0.08 -0.24 -0.25 0.24 0.13 0.13 -0.12 13 1 -0.17 0.17 -0.18 0.00 0.02 -0.01 -0.23 0.23 -0.24 14 6 0.01 -0.01 -0.03 0.04 0.04 0.00 -0.02 0.02 0.04 15 1 -0.08 -0.08 0.07 -0.25 -0.24 0.24 0.13 0.13 -0.12 16 1 0.08 0.08 0.07 -0.25 -0.26 -0.25 -0.11 -0.11 -0.11 17 1 -0.17 0.17 0.17 0.01 0.00 -0.01 0.23 -0.23 -0.24 ------------------- - 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 -- 390.82798 390.82798 390.82798 X 0.85094 0.00000 0.52527 Y -0.52527 0.00000 0.85094 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22162 0.22162 0.22162 Rotational constants (GHZ): 4.61774 4.61774 4.61774 Zero-point vibrational energy 431061.3 (Joules/Mol) 103.02613 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.12 422.86 422.86 422.86 520.88 (Kelvin) 520.88 656.77 656.77 656.77 1059.11 1354.07 1354.07 1354.07 1551.21 1551.21 1551.21 1704.66 1704.66 1878.88 1878.88 1878.88 2094.55 2094.55 2094.55 2140.31 2140.31 2140.31 2161.49 2161.49 2175.56 2204.87 2204.87 2204.87 4441.01 4441.01 4441.01 4452.95 4586.56 4586.56 4586.56 4587.85 4587.85 4594.86 4594.86 4594.86 Zero-point correction= 0.164183 (Hartree/Particle) Thermal correction to Energy= 0.170794 Thermal correction to Enthalpy= 0.171738 Thermal correction to Gibbs Free Energy= 0.137646 Sum of electronic and zero-point Energies= -214.017102 Sum of electronic and thermal Energies= -214.010490 Sum of electronic and thermal Enthalpies= -214.009546 Sum of electronic and thermal Free Energies= -214.043638 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.175 24.793 71.752 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.397 18.832 12.272 Vibration 1 0.634 1.853 2.223 Vibration 2 0.689 1.685 1.451 Vibration 3 0.689 1.685 1.451 Vibration 4 0.689 1.685 1.451 Vibration 5 0.736 1.550 1.113 Vibration 6 0.736 1.550 1.113 Vibration 7 0.815 1.347 0.776 Vibration 8 0.815 1.347 0.776 Vibration 9 0.815 1.347 0.776 Q Log10(Q) Ln(Q) Total Bot 0.486584D-63 -63.312842 -145.783207 Total V=0 0.160600D+13 12.205745 28.104766 Vib (Bot) 0.266292D-74 -74.574642 -171.714459 Vib (Bot) 1 0.105026D+01 0.021298 0.049039 Vib (Bot) 2 0.649278D+00 -0.187569 -0.431894 Vib (Bot) 3 0.649278D+00 -0.187569 -0.431894 Vib (Bot) 4 0.649278D+00 -0.187569 -0.431894 Vib (Bot) 5 0.505595D+00 -0.296197 -0.682019 Vib (Bot) 6 0.505595D+00 -0.296197 -0.682019 Vib (Bot) 7 0.373690D+00 -0.427488 -0.984328 Vib (Bot) 8 0.373690D+00 -0.427488 -0.984328 Vib (Bot) 9 0.373690D+00 -0.427488 -0.984328 Vib (V=0) 0.878912D+01 0.943945 2.173515 Vib (V=0) 1 0.166321D+01 0.220946 0.508747 Vib (V=0) 2 0.131949D+01 0.120406 0.277244 Vib (V=0) 3 0.131949D+01 0.120406 0.277244 Vib (V=0) 4 0.131949D+01 0.120406 0.277244 Vib (V=0) 5 0.121107D+01 0.083171 0.191508 Vib (V=0) 6 0.121107D+01 0.083171 0.191508 Vib (V=0) 7 0.112422D+01 0.050849 0.117085 Vib (V=0) 8 0.112422D+01 0.050849 0.117085 Vib (V=0) 9 0.112422D+01 0.050849 0.117085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728859D+04 3.862644 8.894066 ***** 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 0.000000000 0.000000000 0.000132449 3 1 0.000000000 -0.000057086 -0.000032753 4 1 0.000049438 0.000028543 -0.000032753 5 1 -0.000049438 0.000028543 -0.000032753 6 6 0.000000000 -0.000124875 -0.000044150 7 1 0.000049438 0.000040394 -0.000015993 8 1 0.000000000 0.000011851 0.000064739 9 1 -0.000049438 0.000040394 -0.000015993 10 6 0.000108145 0.000062437 -0.000044150 11 1 -0.000010263 -0.000005925 0.000064739 12 1 -0.000010263 -0.000063012 -0.000015993 13 1 -0.000059701 0.000022618 -0.000015993 14 6 -0.000108145 0.000062437 -0.000044150 15 1 0.000010263 -0.000063012 -0.000015993 16 1 0.000010263 -0.000005925 0.000064739 17 1 0.000059701 0.000022618 -0.000015993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132449 RMS 0.000048940 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 --- 0.00138 0.00349 0.00349 0.00349 0.01079 Eigenvalues --- 0.01079 0.01719 0.01719 0.01719 0.05298 Eigenvalues --- 0.06390 0.06390 0.06390 0.06877 0.06877 Eigenvalues --- 0.06877 0.07912 0.07912 0.10826 0.10826 Eigenvalues --- 0.10826 0.11217 0.11217 0.11217 0.13251 Eigenvalues --- 0.13251 0.19579 0.19579 0.19579 0.23928 Eigenvalues --- 0.42159 0.42159 0.42159 0.61843 0.67090 Eigenvalues --- 0.67090 0.67090 0.77867 0.77867 0.77867 Eigenvalues --- 0.90591 0.90591 0.90591 0.94054 0.94054 Angle between quadratic step and forces= 21.49 degrees. ClnCor: largest displacement from symmetrization is 6.59D-12 for atom 9. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.95D-15 for atom 11. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.85224 0.00013 0.00000 0.00017 0.00017 2.85241 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.94930 -0.00006 0.00000 -0.00010 -0.00010 1.94920 Z3 3.51937 -0.00003 0.00000 -0.00011 -0.00011 3.51925 X4 -1.68814 0.00005 0.00000 0.00009 0.00009 -1.68806 Y4 -0.97465 0.00003 0.00000 0.00005 0.00005 -0.97460 Z4 3.51937 -0.00003 0.00000 -0.00011 -0.00011 3.51925 X5 1.68814 -0.00005 0.00000 -0.00009 -0.00009 1.68806 Y5 -0.97465 0.00003 0.00000 0.00005 0.00005 -0.97460 Z5 3.51937 -0.00003 0.00000 -0.00011 -0.00011 3.51925 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.68912 -0.00012 0.00000 -0.00016 -0.00016 -2.68928 Z6 -0.95075 -0.00004 0.00000 -0.00006 -0.00006 -0.95080 X7 -1.68814 0.00005 0.00000 0.00009 0.00009 -1.68806 Y7 -3.64297 0.00004 0.00000 0.00012 0.00012 -3.64285 Z7 -0.25421 -0.00002 0.00000 -0.00001 -0.00001 -0.25422 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.66832 0.00001 0.00000 0.00007 0.00007 -2.66825 Z8 -3.01094 0.00006 0.00000 0.00013 0.00013 -3.01081 X9 1.68814 -0.00005 0.00000 -0.00009 -0.00009 1.68806 Y9 -3.64297 0.00004 0.00000 0.00012 0.00012 -3.64285 Z9 -0.25421 -0.00002 0.00000 -0.00001 -0.00001 -0.25422 X10 2.32885 0.00011 0.00000 0.00014 0.00014 2.32898 Y10 1.34456 0.00006 0.00000 0.00008 0.00008 1.34464 Z10 -0.95075 -0.00004 0.00000 -0.00006 -0.00006 -0.95080 X11 2.31084 -0.00001 0.00000 -0.00006 -0.00006 2.31077 Y11 1.33416 -0.00001 0.00000 -0.00004 -0.00004 1.33413 Z11 -3.01094 0.00006 0.00000 0.00013 0.00013 -3.01081 X12 2.31084 -0.00001 0.00000 -0.00006 -0.00006 2.31077 Y12 3.28346 -0.00006 0.00000 -0.00014 -0.00014 3.28333 Z12 -0.25421 -0.00002 0.00000 -0.00001 -0.00001 -0.25422 X13 3.99898 -0.00006 0.00000 -0.00015 -0.00015 3.99883 Y13 0.35951 0.00002 0.00000 0.00002 0.00002 0.35953 Z13 -0.25421 -0.00002 0.00000 -0.00001 -0.00001 -0.25422 X14 -2.32885 -0.00011 0.00000 -0.00014 -0.00014 -2.32898 Y14 1.34456 0.00006 0.00000 0.00008 0.00008 1.34464 Z14 -0.95075 -0.00004 0.00000 -0.00006 -0.00006 -0.95080 X15 -2.31084 0.00001 0.00000 0.00006 0.00006 -2.31077 Y15 3.28346 -0.00006 0.00000 -0.00014 -0.00014 3.28333 Z15 -0.25421 -0.00002 0.00000 -0.00001 -0.00001 -0.25422 X16 -2.31084 0.00001 0.00000 0.00006 0.00006 -2.31077 Y16 1.33416 -0.00001 0.00000 -0.00004 -0.00004 1.33413 Z16 -3.01094 0.00006 0.00000 0.00013 0.00013 -3.01081 X17 -3.99898 0.00006 0.00000 0.00015 0.00015 -3.99883 Y17 0.35951 0.00002 0.00000 0.00002 0.00002 0.35953 Z17 -0.25421 -0.00002 0.00000 -0.00001 -0.00001 -0.25422 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.011776D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-050|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| PS817|09-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||PS817_NR4_OPT_FREQ||1,1|N,0.,-0.0000000014,0.0000000 014|C,0.0000000016,-0.0000000045,1.5093412|H,0.0000000008,1.03152568,1 .86236868|H,-0.8933274454,-0.5157628489,1.8623686778|H,0.8933274507,-0 .5157628468,1.8623686758|C,0.0000000012,-1.4230205292,-0.5031137344|H, -0.8933274459,-1.9277789767,-0.1345236891|H,0.,-1.41201613,-1.59332130 3|H,0.8933274503,-1.9277789745,-0.134523691|C,1.2323719267,0.711510265 6,-0.5031137313|H,1.2228418382,0.7060080693,-1.5933213|H,1.2228418385, 1.7375337515,-0.1345236838|H,2.1161692884,0.1902452248,-0.134523688|C, -1.2323719295,0.7115102626,-0.5031137287|H,-1.222841843,1.7375337486,- 0.1345236812|H,-1.2228418433,0.7060080663,-1.5933212973|H,-2.116169289 2,0.1902452196,-0.1345236834||Version=EM64W-G09RevD.01|State=1-A1|HF=- 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.00000593,-0.00006474,0.00001026,0.00006301,0.00001599,0.00005970,-0.0 0002262,0.00001599,0.00010814,-0.00006244,0.00004415,-0.00001026,0.000 06301,0.00001599,-0.00001026,0.00000593,-0.00006474,-0.00005970,-0.000 02262,0.00001599|||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 13:40:38 2019.