Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106920/Gau-17497.inp" -scrdir="/home/scan-user-1/run/106920/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17498. 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 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9019839.cx1b/rwf ----------------------------------------------------------------- # 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; ----------------------------- kyh12_N(CH3)4_Frequency_6-31G ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00001 0.00001 -0.00001 C 0. 0. 1.50934 H -0.89302 0.51629 1.86238 H -0.00061 -1.03153 1.86235 H 0.89363 0.51524 1.86239 C 0. 1.42303 -0.5031 H 0.00038 1.41205 -1.5933 H -0.89352 1.92765 -0.13478 H 0.89314 1.92787 -0.13418 C 1.23238 -0.71151 -0.50312 H 1.22304 -1.73745 -0.13429 H 1.22271 -0.7063 -1.59334 H 2.11617 -0.19005 -0.13478 C -1.23237 -0.71152 -0.50312 H -2.11619 -0.19047 -0.13427 H -1.22301 -0.70577 -1.59333 H -1.22265 -1.73763 -0.13477 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 -0.000015 0.000015 -0.000011 2 6 0 0.000002 0.000001 1.509338 3 1 0 -0.893023 0.516289 1.862378 4 1 0 -0.000608 -1.031533 1.862353 5 1 0 0.893631 0.515244 1.862386 6 6 0 -0.000004 1.423034 -0.503096 7 1 0 0.000379 1.412048 -1.593304 8 1 0 -0.893523 1.927653 -0.134779 9 1 0 0.893144 1.927868 -0.134177 10 6 0 1.232379 -0.711512 -0.503122 11 1 0 1.223044 -1.737453 -0.134290 12 1 0 1.222708 -0.706300 -1.593338 13 1 0 2.116166 -0.190048 -0.134781 14 6 0 -1.232372 -0.711522 -0.503119 15 1 0 -2.116191 -0.190469 -0.134271 16 1 0 -1.223013 -0.705773 -1.593331 17 1 0 -1.222646 -1.737633 -0.134769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509349 0.000000 3 H 2.128967 1.090269 0.000000 4 H 2.128965 1.090267 1.786661 0.000000 5 H 2.128987 1.090271 1.786654 1.786667 0.000000 6 C 1.509330 2.464734 2.686101 3.408848 2.686666 7 H 2.128947 3.408850 3.679985 4.232333 3.680210 8 H 2.128922 2.686513 2.445524 3.680029 3.029437 9 H 2.128931 2.686171 3.028066 3.680078 2.445766 10 C 1.509365 2.464751 3.408874 2.686659 2.686132 11 H 2.129013 2.686278 3.680187 2.445859 3.028179 12 H 2.128995 3.408880 4.232377 3.680227 3.680012 13 H 2.128969 2.686521 3.680052 3.029418 2.445548 14 C 1.509340 2.464750 2.686681 2.686095 3.408879 15 H 2.128970 2.686262 2.445865 3.028132 3.680176 16 H 2.128973 3.408876 3.680252 3.679965 4.232380 17 H 2.128945 2.686508 3.029425 2.445496 3.680042 6 7 8 9 10 6 C 0.000000 7 H 1.090263 0.000000 8 H 1.090264 1.786674 0.000000 9 H 1.090262 1.786659 1.786667 0.000000 10 C 2.464762 2.686229 3.408860 2.686545 0.000000 11 H 3.408891 3.680080 4.232359 3.680137 1.090266 12 H 2.686580 2.445708 3.680154 3.029290 1.090271 13 H 2.686236 3.028292 3.680066 2.445680 1.090266 14 C 2.464764 2.686582 2.686213 3.408858 2.464750 15 H 2.686572 3.029307 2.445682 3.680142 3.408879 16 H 2.686295 2.445782 3.028344 3.680124 2.686547 17 H 3.408861 3.680163 3.680033 4.232312 2.686215 11 12 13 14 15 11 H 0.000000 12 H 1.786644 0.000000 13 H 1.786654 1.786665 0.000000 14 C 2.686566 2.686265 3.408858 0.000000 15 H 3.680169 3.680109 4.232357 1.090267 0.000000 16 H 3.029251 2.445721 3.680144 1.090267 1.786662 17 H 2.445690 3.028337 3.680039 1.090266 1.786656 16 17 16 H 0.000000 17 H 1.786656 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000007 0.000012 -0.000019 2 6 0 0.815932 0.086079 1.266864 3 1 0 1.499878 0.931610 1.189524 4 1 0 0.141779 0.226888 2.112070 5 1 0 1.378678 -0.839849 1.387961 6 6 0 0.921369 -0.194330 -1.179596 7 1 0 0.322776 -0.255608 -2.088774 8 1 0 1.603821 0.653920 -1.237959 9 1 0 1.483997 -1.117665 -1.039692 10 6 0 -0.951645 -1.167856 0.092849 11 1 0 -1.611970 -1.018145 0.947389 12 1 0 -1.535982 -1.221052 -0.826069 13 1 0 -0.374753 -2.083879 0.222380 14 6 0 -0.785656 1.276102 -0.180117 15 1 0 -0.089789 2.112851 -0.245706 16 1 0 -1.370821 1.203975 -1.097211 17 1 0 -1.447667 1.406905 0.676219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177444 4.6177095 4.6176689 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0921654494 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273501 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.55D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.71D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 8.47D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.80D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.11D-06. 11 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.40D-13 1.19D-07. 1 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.87D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62245 -0.62244 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 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29166 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54823 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73116 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27496 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61884 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63897 1.63898 1.69277 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91310 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21811 2.21811 2.21812 Alpha virt. eigenvalues -- 2.40708 2.40709 2.44135 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47235 2.47832 2.47834 2.47834 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71252 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75265 2.95954 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03735 3.20506 3.20506 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23308 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780228 0.240691 -0.028840 -0.028840 -0.028838 0.240688 2 C 0.240691 4.928829 0.390105 0.390105 0.390105 -0.045940 3 H -0.028840 0.390105 0.499911 -0.023034 -0.023035 -0.002990 4 H -0.028840 0.390105 -0.023034 0.499909 -0.023033 0.003863 5 H -0.028838 0.390105 -0.023035 -0.023033 0.499907 -0.002992 6 C 0.240688 -0.045940 -0.002990 0.003863 -0.002992 4.928806 7 H -0.028840 0.003863 0.000011 -0.000192 0.000010 0.390107 8 H -0.028841 -0.002994 0.003157 0.000010 -0.000388 0.390107 9 H -0.028842 -0.002989 -0.000390 0.000011 0.003155 0.390107 10 C 0.240690 -0.045941 0.003863 -0.002992 -0.002990 -0.045933 11 H -0.028836 -0.002988 0.000011 0.003155 -0.000390 0.003862 12 H -0.028838 0.003863 -0.000192 0.000010 0.000011 -0.002993 13 H -0.028839 -0.002994 0.000010 -0.000388 0.003157 -0.002989 14 C 0.240691 -0.045937 -0.002992 -0.002990 0.003863 -0.045939 15 H -0.028840 -0.002988 0.003155 -0.000390 0.000011 -0.002993 16 H -0.028838 0.003863 0.000010 0.000011 -0.000192 -0.002989 17 H -0.028840 -0.002994 -0.000388 0.003157 0.000010 0.003863 7 8 9 10 11 12 1 N -0.028840 -0.028841 -0.028842 0.240690 -0.028836 -0.028838 2 C 0.003863 -0.002994 -0.002989 -0.045941 -0.002988 0.003863 3 H 0.000011 0.003157 -0.000390 0.003863 0.000011 -0.000192 4 H -0.000192 0.000010 0.000011 -0.002992 0.003155 0.000010 5 H 0.000010 -0.000388 0.003155 -0.002990 -0.000390 0.000011 6 C 0.390107 0.390107 0.390107 -0.045933 0.003862 -0.002993 7 H 0.499907 -0.023032 -0.023035 -0.002989 0.000011 0.003156 8 H -0.023032 0.499910 -0.023034 0.003863 -0.000192 0.000010 9 H -0.023035 -0.023034 0.499913 -0.002993 0.000010 -0.000388 10 C -0.002989 0.003863 -0.002993 4.928826 0.390105 0.390104 11 H 0.000011 -0.000192 0.000010 0.390105 0.499905 -0.023036 12 H 0.003156 0.000010 -0.000388 0.390104 -0.023036 0.499910 13 H -0.000390 0.000011 0.003156 0.390105 -0.023034 -0.023033 14 C -0.002992 -0.002990 0.003863 -0.045939 -0.002992 -0.002989 15 H -0.000388 0.003156 0.000010 0.003863 0.000010 0.000011 16 H 0.003156 -0.000389 0.000011 -0.002993 -0.000388 0.003156 17 H 0.000010 0.000011 -0.000192 -0.002990 0.003156 -0.000389 13 14 15 16 17 1 N -0.028839 0.240691 -0.028840 -0.028838 -0.028840 2 C -0.002994 -0.045937 -0.002988 0.003863 -0.002994 3 H 0.000010 -0.002992 0.003155 0.000010 -0.000388 4 H -0.000388 -0.002990 -0.000390 0.000011 0.003157 5 H 0.003157 0.003863 0.000011 -0.000192 0.000010 6 C -0.002989 -0.045939 -0.002993 -0.002989 0.003863 7 H -0.000390 -0.002992 -0.000388 0.003156 0.000010 8 H 0.000011 -0.002990 0.003156 -0.000389 0.000011 9 H 0.003156 0.003863 0.000010 0.000011 -0.000192 10 C 0.390105 -0.045939 0.003863 -0.002993 -0.002990 11 H -0.023034 -0.002992 0.000010 -0.000388 0.003156 12 H -0.023033 -0.002989 0.000011 0.003156 -0.000389 13 H 0.499911 0.003863 -0.000192 0.000010 0.000011 14 C 0.003863 4.928824 0.390106 0.390106 0.390106 15 H -0.000192 0.390106 0.499908 -0.023034 -0.023034 16 H 0.000010 0.390106 -0.023034 0.499904 -0.023034 17 H 0.000011 0.390106 -0.023034 -0.023034 0.499911 Mulliken charges: 1 1 N -0.396916 2 C -0.195659 3 H 0.181627 4 H 0.181627 5 H 0.181630 6 C -0.195646 7 H 0.181629 8 H 0.181625 9 H 0.181626 10 C -0.195658 11 H 0.181632 12 H 0.181629 13 H 0.181626 14 C -0.195660 15 H 0.181629 16 H 0.181631 17 H 0.181627 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396916 2 C 0.349226 6 C 0.349234 10 C 0.349229 14 C 0.349228 APT charges: 1 1 N -0.363058 2 C 0.190894 3 H 0.049957 4 H 0.049959 5 H 0.049958 6 C 0.190888 7 H 0.049958 8 H 0.049961 9 H 0.049957 10 C 0.190887 11 H 0.049959 12 H 0.049957 13 H 0.049954 14 C 0.190893 15 H 0.049960 16 H 0.049958 17 H 0.049956 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.363058 2 C 0.340767 6 C 0.340765 10 C 0.340757 14 C 0.340768 Electronic spatial extent (au): = 447.1088 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8383 YY= -25.8385 ZZ= -25.8387 XY= 0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0002 XY= 0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0083 YYY= 0.1777 ZZZ= 0.1439 XYY= -0.9437 XXY= -0.1403 XXZ= -0.0687 XZZ= 0.9513 YZZ= -0.0375 YYZ= -0.0749 XYZ= 0.2169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.8504 YYYY= -171.9336 ZZZZ= -171.9323 XXXY= 1.1739 XXXZ= -0.9419 YYYX= -0.5112 YYYZ= -2.1293 ZZZX= 0.6255 ZZZY= 2.0164 XXYY= -54.1042 XXZZ= -54.1030 YYZZ= -63.0181 XXYZ= 0.1122 YYXZ= 0.3177 ZZXY= -0.6620 N-N= 2.130921654494D+02 E-N=-9.116440231831D+02 KE= 2.120109394331D+02 Exact polarizability: 47.618 0.000 47.617 0.000 0.000 47.617 Approx polarizability: 63.545 0.000 63.544 0.000 0.000 63.544 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0008 0.0010 6.4033 7.3177 10.1152 Low frequencies --- 185.1279 289.7377 290.2643 Diagonal vibrational polarizability: 1.4002291 1.4003785 1.4002066 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 185.1274 289.7373 290.2635 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0204 0.0511 0.0513 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 0.02 -0.01 0.00 0.02 0.00 3 1 0.20 -0.17 -0.12 0.23 -0.18 -0.16 -0.24 0.22 0.12 4 1 0.02 0.29 -0.03 0.04 0.35 -0.04 -0.03 -0.30 0.03 5 1 -0.22 -0.11 0.15 -0.24 -0.11 0.17 0.25 0.16 -0.16 6 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.01 7 1 -0.02 -0.29 0.03 0.02 0.44 -0.05 0.02 0.20 -0.02 8 1 -0.19 0.14 -0.17 0.27 -0.19 0.25 0.16 -0.14 0.13 9 1 0.21 0.15 0.14 -0.31 -0.20 -0.22 -0.17 -0.15 -0.09 10 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.02 11 1 0.19 -0.14 0.17 -0.02 0.01 -0.03 0.23 -0.15 0.23 12 1 -0.20 0.17 0.12 0.07 -0.08 -0.01 -0.26 0.21 0.17 13 1 0.01 -0.03 -0.29 0.04 0.00 0.09 0.01 -0.04 -0.32 14 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.03 15 1 -0.01 0.03 0.28 -0.05 0.02 0.17 0.00 0.02 0.17 16 1 0.22 0.11 -0.15 0.11 0.04 -0.09 0.17 0.07 -0.14 17 1 -0.21 -0.15 -0.14 -0.15 -0.12 -0.08 -0.16 -0.09 -0.14 4 5 6 A A A Frequencies -- 290.7783 360.9378 361.2180 Red. masses -- 1.0331 2.3454 2.3459 Frc consts -- 0.0515 0.1800 0.1803 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 0.01 0.01 -0.08 0.15 0.04 0.12 0.10 -0.08 3 1 0.09 -0.09 -0.04 -0.15 0.20 0.01 0.07 0.12 -0.26 4 1 -0.03 0.17 -0.02 -0.18 0.19 -0.04 0.24 0.14 0.00 5 1 -0.15 -0.06 0.12 -0.02 0.21 0.21 0.18 0.13 -0.09 6 6 0.02 0.01 0.02 -0.10 -0.13 -0.05 0.10 -0.11 0.09 7 1 0.05 0.10 -0.01 -0.20 -0.17 0.02 0.22 -0.17 0.02 8 1 0.08 -0.03 0.09 -0.02 -0.21 -0.21 0.16 -0.16 0.11 9 1 -0.04 -0.04 -0.02 -0.17 -0.18 -0.03 0.03 -0.13 0.26 10 6 0.01 -0.01 -0.02 0.09 -0.08 -0.12 -0.10 0.07 -0.13 11 1 0.22 -0.19 0.18 0.02 -0.25 -0.15 -0.16 0.07 -0.17 12 1 -0.22 0.20 0.12 0.17 -0.07 -0.17 -0.03 0.23 -0.18 13 1 0.03 -0.04 -0.36 0.20 -0.03 -0.18 -0.22 -0.01 -0.17 14 6 -0.01 -0.01 -0.01 0.09 0.07 0.13 -0.12 -0.06 0.11 15 1 0.01 -0.05 -0.43 0.18 0.00 0.20 -0.23 0.04 0.14 16 1 -0.32 -0.18 0.20 0.03 0.25 0.15 -0.18 -0.05 0.15 17 1 0.29 0.21 0.18 0.16 0.05 0.18 -0.08 -0.22 0.17 7 8 9 A A A Frequencies -- 455.8402 455.9910 456.0823 Red. masses -- 2.3661 2.3664 2.3663 Frc consts -- 0.2897 0.2899 0.2900 IR Inten -- 0.2460 0.2464 0.2474 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.11 -0.09 0.13 -0.02 0.07 -0.06 -0.09 0.09 2 6 -0.11 0.09 -0.05 0.04 0.04 0.17 0.10 0.09 -0.01 3 1 -0.20 0.16 -0.08 0.01 0.06 0.22 0.02 0.13 -0.28 4 1 -0.23 0.16 -0.16 -0.09 0.05 0.07 0.25 0.17 0.09 5 1 -0.02 0.17 0.19 0.05 0.05 0.28 0.21 0.16 0.01 6 6 0.12 0.07 -0.10 -0.07 0.01 -0.11 -0.08 0.11 0.09 7 1 0.17 0.13 -0.14 -0.31 0.06 0.04 -0.07 0.19 0.08 8 1 0.02 0.16 0.07 -0.09 0.02 -0.25 -0.18 0.20 0.21 9 1 0.22 0.12 -0.18 -0.05 -0.01 -0.30 0.04 0.16 -0.07 10 6 -0.11 -0.01 0.09 -0.03 0.12 -0.07 -0.11 -0.12 -0.07 11 1 0.00 0.23 0.14 -0.09 0.18 -0.12 -0.19 -0.20 -0.11 12 1 -0.22 -0.03 0.16 0.04 0.33 -0.12 -0.01 0.01 -0.14 13 1 -0.25 -0.08 0.17 -0.24 -0.01 -0.10 -0.13 -0.14 -0.13 14 6 0.09 -0.09 0.11 0.00 -0.16 -0.03 0.12 -0.03 -0.07 15 1 0.13 -0.11 0.19 -0.16 -0.04 -0.10 0.28 -0.16 -0.11 16 1 -0.01 0.11 0.15 0.03 -0.35 -0.04 0.21 -0.02 -0.12 17 1 0.18 -0.18 0.19 -0.07 -0.19 -0.08 0.06 0.21 -0.15 10 11 12 A A A Frequencies -- 736.0904 940.1392 940.2358 Red. masses -- 4.0011 2.6875 2.6868 Frc consts -- 1.2773 1.3995 1.3995 IR Inten -- 0.0000 21.8453 21.8466 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.07 0.19 0.12 0.18 -0.12 0.10 2 6 -0.14 -0.01 -0.22 -0.08 0.04 -0.13 -0.07 -0.04 -0.16 3 1 -0.14 -0.02 -0.20 0.09 -0.08 0.13 -0.16 0.03 -0.13 4 1 -0.13 -0.01 -0.21 -0.01 -0.10 -0.04 -0.18 0.04 -0.26 5 1 -0.14 -0.01 -0.21 -0.23 -0.07 -0.32 0.05 0.07 0.16 6 6 -0.16 0.03 0.20 0.08 0.04 -0.04 0.01 -0.02 0.07 7 1 -0.14 0.03 0.20 -0.15 -0.07 0.12 -0.27 0.11 0.25 8 1 -0.15 0.02 0.19 0.23 -0.10 -0.36 -0.10 0.06 -0.04 9 1 -0.15 0.04 0.19 -0.13 -0.07 0.05 0.13 -0.01 -0.30 10 6 0.16 0.20 -0.02 -0.13 -0.13 0.04 0.04 -0.04 0.03 11 1 0.16 0.19 -0.02 -0.23 -0.30 0.00 -0.04 0.12 -0.06 12 1 0.16 0.19 -0.01 0.04 0.00 -0.07 0.11 0.29 -0.04 13 1 0.15 0.20 -0.02 0.02 -0.05 -0.06 -0.30 -0.27 -0.02 14 6 0.14 -0.22 0.03 0.09 -0.07 0.05 -0.09 0.19 -0.01 15 1 0.12 -0.21 0.03 -0.15 0.12 -0.09 -0.15 0.24 -0.07 16 1 0.13 -0.21 0.04 0.17 -0.38 0.03 -0.01 -0.07 -0.03 17 1 0.13 -0.21 0.02 -0.06 -0.06 -0.07 -0.14 0.11 -0.03 13 14 15 A A A Frequencies -- 940.3338 1077.0557 1077.0812 Red. masses -- 2.6851 1.1939 1.1939 Frc consts -- 1.3989 0.8160 0.8161 IR Inten -- 21.8268 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 -0.06 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.02 -0.03 -0.06 0.02 0.04 0.01 0.06 -0.01 3 1 -0.13 -0.02 -0.35 0.05 -0.09 -0.20 0.17 -0.05 0.24 4 1 0.23 0.06 0.21 0.30 -0.02 0.34 -0.03 -0.13 -0.01 5 1 0.04 0.04 -0.14 -0.04 -0.01 -0.33 -0.18 -0.08 -0.19 6 6 0.13 -0.05 -0.17 0.06 0.00 0.05 -0.01 -0.07 0.01 7 1 0.07 0.03 -0.13 -0.33 0.05 0.30 0.03 0.16 -0.04 8 1 0.01 0.05 -0.01 0.03 0.01 -0.28 -0.24 0.13 0.26 9 1 0.19 -0.02 -0.21 0.00 -0.08 -0.25 0.25 0.05 -0.24 10 6 0.08 0.13 0.04 0.01 -0.01 -0.04 -0.01 0.02 0.06 11 1 -0.12 -0.18 -0.06 0.14 0.19 0.03 -0.24 -0.28 -0.06 12 1 0.24 0.22 -0.07 -0.14 -0.07 0.06 0.24 0.18 -0.10 13 1 0.12 0.13 -0.10 -0.07 -0.05 0.09 0.06 0.03 -0.16 14 6 -0.04 -0.01 0.05 -0.01 -0.01 -0.05 0.01 0.00 -0.06 15 1 0.18 -0.21 -0.06 0.06 -0.06 0.13 -0.05 0.07 0.14 16 1 0.15 -0.08 -0.06 -0.16 0.26 0.02 -0.19 0.20 0.05 17 1 -0.16 0.36 -0.10 0.16 -0.13 0.10 0.18 -0.27 0.11 16 17 18 A A A Frequencies -- 1077.1489 1183.8744 1183.9194 Red. masses -- 1.1940 1.3053 1.3052 Frc consts -- 0.8162 1.0779 1.0779 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 0.05 -0.02 0.01 -0.08 0.00 0.07 0.01 -0.04 3 1 0.17 -0.04 0.27 -0.20 0.08 -0.18 0.05 0.06 0.28 4 1 -0.07 -0.13 -0.06 -0.05 0.15 -0.09 -0.23 -0.06 -0.27 5 1 -0.18 -0.08 -0.14 0.21 0.07 0.28 -0.07 -0.05 0.16 6 6 -0.01 0.03 -0.01 0.02 0.08 0.00 0.06 -0.02 0.05 7 1 0.07 -0.09 -0.06 -0.08 -0.14 0.09 -0.25 0.09 0.25 8 1 0.12 -0.07 -0.06 0.23 -0.10 -0.26 -0.05 0.05 -0.17 9 1 -0.13 -0.01 0.18 -0.23 -0.05 0.16 0.07 -0.07 -0.27 10 6 0.06 -0.05 0.03 -0.02 0.02 0.08 -0.06 0.05 -0.03 11 1 -0.05 0.19 -0.10 -0.23 -0.27 -0.03 0.04 -0.15 0.09 12 1 0.09 0.33 -0.01 0.23 0.14 -0.09 -0.08 -0.28 0.00 13 1 -0.33 -0.30 -0.03 0.08 0.05 -0.16 0.25 0.25 0.02 14 6 -0.07 -0.04 0.00 -0.02 -0.02 -0.08 -0.07 -0.04 0.02 15 1 0.29 -0.33 0.05 0.05 -0.06 0.16 0.22 -0.28 0.00 16 1 0.02 0.26 -0.08 -0.20 0.30 0.01 0.07 0.14 -0.08 17 1 0.01 0.27 0.02 0.20 -0.17 0.11 -0.04 0.28 0.00 19 20 21 A A A Frequencies -- 1305.8068 1305.8708 1305.9395 Red. masses -- 2.0666 2.0668 2.0679 Frc consts -- 2.0762 2.0765 2.0779 IR Inten -- 1.0912 1.0876 1.0902 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.08 0.17 -0.13 0.18 0.01 -0.14 -0.10 0.14 2 6 -0.04 -0.03 -0.05 0.06 -0.09 -0.01 0.07 0.05 -0.06 3 1 -0.07 0.00 -0.02 -0.25 0.16 -0.02 0.09 0.07 0.34 4 1 0.05 0.08 0.01 -0.13 0.21 -0.21 -0.18 -0.18 -0.22 5 1 0.09 0.06 0.09 0.16 0.02 0.32 -0.23 -0.11 0.12 6 6 -0.07 -0.04 -0.07 0.05 -0.09 0.01 0.05 0.05 -0.04 7 1 0.21 0.04 -0.26 -0.11 0.24 0.09 -0.08 -0.16 0.05 8 1 -0.03 -0.03 0.33 -0.24 0.15 0.03 0.15 -0.04 -0.10 9 1 0.15 0.14 0.20 0.19 -0.03 -0.24 -0.18 -0.06 0.12 10 6 -0.04 -0.02 -0.08 0.07 -0.08 -0.01 0.05 0.03 -0.07 11 1 0.25 0.09 0.12 0.00 0.30 -0.12 0.16 0.11 0.01 12 1 -0.21 -0.20 0.03 -0.10 0.27 0.08 -0.20 -0.10 0.10 13 1 0.09 0.11 0.22 -0.23 -0.25 0.07 -0.08 -0.02 0.18 14 6 -0.06 -0.04 -0.08 0.04 -0.06 -0.01 0.07 0.04 -0.07 15 1 0.13 -0.17 0.25 -0.06 0.04 0.04 -0.17 0.25 0.14 16 1 -0.15 0.33 -0.05 -0.06 0.06 0.04 -0.24 -0.07 0.14 17 1 0.26 0.02 0.16 0.03 -0.01 -0.02 0.09 -0.35 0.01 22 23 24 A A A Frequencies -- 1454.9901 1455.0480 1455.1030 Red. masses -- 1.1446 1.1447 1.1446 Frc consts -- 1.4277 1.4278 1.4279 IR Inten -- 5.4117 5.3913 5.4101 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.01 0.03 0.02 0.03 0.00 -0.03 0.01 -0.02 2 6 0.03 0.00 0.03 0.01 0.00 0.02 -0.04 -0.01 -0.07 3 1 -0.09 0.06 -0.18 -0.05 0.03 -0.12 0.13 -0.09 0.40 4 1 -0.18 0.00 -0.14 -0.09 0.02 -0.07 0.35 0.01 0.25 5 1 -0.09 -0.09 -0.16 -0.02 -0.04 -0.10 0.16 0.17 0.37 6 6 -0.05 0.01 0.07 0.01 -0.01 -0.02 0.00 0.00 0.01 7 1 0.41 -0.05 -0.25 -0.10 0.04 0.06 0.00 0.01 0.00 8 1 0.19 -0.21 -0.38 -0.06 0.06 0.11 -0.01 0.01 -0.03 9 1 0.22 0.09 -0.42 -0.04 -0.01 0.11 0.00 -0.01 -0.03 10 6 0.00 -0.01 0.00 0.06 0.07 -0.01 0.00 -0.01 0.00 11 1 0.03 0.05 0.01 -0.21 -0.42 -0.12 0.01 0.08 0.00 12 1 0.00 0.04 0.00 -0.23 -0.39 0.19 0.03 0.08 -0.02 13 1 0.03 0.02 0.02 -0.43 -0.24 0.01 0.06 0.03 -0.02 14 6 -0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.03 0.06 0.00 15 1 0.18 -0.13 0.05 0.20 -0.16 0.03 0.29 -0.22 0.02 16 1 0.06 -0.21 -0.04 0.10 -0.21 -0.06 0.13 -0.35 -0.07 17 1 0.08 -0.20 0.10 0.09 -0.19 0.11 0.10 -0.32 0.15 25 26 27 A A A Frequencies -- 1486.9284 1486.9766 1486.9911 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3597 1.3598 1.3598 IR Inten -- 0.0002 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 0.00 0.01 0.02 0.02 -0.02 0.01 -0.03 -0.01 3 1 0.12 -0.11 -0.02 -0.18 0.16 -0.11 -0.22 0.19 0.26 4 1 -0.08 -0.01 -0.05 0.14 -0.24 0.13 0.12 0.37 0.02 5 1 0.13 0.08 -0.04 -0.31 -0.16 0.23 -0.08 -0.10 -0.19 6 6 0.01 -0.03 0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 7 1 0.11 0.37 -0.09 -0.15 0.24 0.06 -0.10 -0.02 0.06 8 1 -0.18 0.10 -0.31 0.19 -0.18 -0.04 0.15 -0.12 0.08 9 1 -0.06 -0.03 0.22 0.29 0.20 0.20 0.15 0.10 0.02 10 6 -0.02 0.02 0.00 0.00 0.00 0.03 -0.02 0.01 -0.01 11 1 0.21 0.00 0.17 -0.07 0.27 -0.08 0.21 -0.10 0.18 12 1 0.25 -0.16 -0.15 0.05 -0.28 0.01 0.20 -0.04 -0.14 13 1 -0.15 -0.09 -0.09 0.03 -0.04 -0.42 -0.14 -0.06 0.08 14 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.02 0.03 15 1 0.13 -0.06 0.31 -0.01 0.01 0.03 0.14 -0.13 -0.31 16 1 -0.31 -0.21 0.21 0.01 -0.02 -0.01 -0.14 0.17 0.10 17 1 -0.16 0.12 -0.17 0.02 0.02 0.01 -0.28 -0.27 -0.17 28 29 30 A A A Frequencies -- 1501.8952 1501.9192 1512.1840 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3747 1.3747 1.5862 IR Inten -- 0.0001 0.0001 0.0009 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 -0.01 0.03 0.00 0.05 3 1 0.04 -0.03 0.20 -0.25 0.22 0.13 -0.09 0.07 -0.26 4 1 -0.05 0.32 -0.08 0.16 0.15 0.09 -0.24 0.00 -0.17 5 1 0.18 0.07 -0.25 -0.22 -0.15 -0.03 -0.10 -0.11 -0.24 6 6 -0.01 0.02 -0.01 0.02 0.01 0.01 0.04 -0.01 -0.05 7 1 -0.10 -0.31 0.08 0.15 -0.17 -0.07 -0.25 0.03 0.14 8 1 0.14 -0.09 0.26 -0.20 0.17 0.01 -0.11 0.13 0.23 9 1 0.06 0.02 -0.19 -0.26 -0.18 -0.15 -0.12 -0.06 0.25 10 6 0.01 0.00 0.02 -0.02 0.01 0.01 -0.04 -0.05 0.00 11 1 -0.14 0.24 -0.14 0.20 0.05 0.16 0.12 0.25 0.07 12 1 -0.07 -0.18 0.07 0.25 -0.20 -0.15 0.13 0.23 -0.12 13 1 0.09 0.00 -0.32 -0.15 -0.10 -0.14 0.25 0.14 -0.01 14 6 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 0.05 -0.01 15 1 0.05 -0.01 0.33 -0.15 0.12 0.13 0.23 -0.17 0.03 16 1 -0.18 -0.22 0.12 0.21 -0.07 -0.14 0.10 -0.26 -0.06 17 1 -0.04 0.19 -0.07 0.26 0.16 0.18 0.09 -0.24 0.13 31 32 33 A A A Frequencies -- 1531.9281 1531.9957 1532.0466 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4630 1.4632 1.4632 IR Inten -- 53.4402 53.4221 53.3975 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 -0.02 -0.05 0.01 0.00 0.00 0.02 -0.05 2 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 3 1 -0.08 0.08 0.26 0.27 -0.23 -0.07 -0.11 0.09 -0.14 4 1 0.05 0.34 -0.02 -0.19 -0.09 -0.13 0.10 -0.21 0.11 5 1 0.03 -0.03 -0.24 0.27 0.17 0.01 -0.19 -0.09 0.20 6 6 -0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 7 1 -0.09 0.36 0.03 -0.17 -0.06 0.10 -0.14 -0.20 0.10 8 1 0.11 -0.12 -0.21 0.22 -0.17 0.13 0.16 -0.11 0.22 9 1 0.19 0.15 0.28 0.23 0.14 -0.03 0.13 0.07 -0.13 10 6 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 -0.02 11 1 -0.06 -0.13 -0.04 0.27 -0.01 0.21 0.11 -0.28 0.13 12 1 -0.10 0.20 0.05 0.29 -0.13 -0.18 0.06 0.23 -0.07 13 1 0.06 0.07 0.21 -0.21 -0.13 -0.05 -0.09 0.00 0.35 14 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.02 15 1 -0.16 0.14 0.19 -0.14 0.10 -0.07 0.05 -0.01 0.36 16 1 0.18 -0.14 -0.11 0.23 0.04 -0.15 -0.16 -0.27 0.12 17 1 0.24 0.21 0.15 0.20 0.00 0.16 -0.03 0.24 -0.07 34 35 36 A A A Frequencies -- 3086.3782 3086.4056 3086.4280 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7825 5.7826 5.7827 IR Inten -- 1.0662 1.0666 1.0667 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 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.31 -0.39 0.04 0.02 0.02 0.00 -0.02 -0.02 0.00 4 1 0.32 -0.06 -0.38 -0.01 0.00 0.01 0.02 0.00 -0.03 5 1 -0.25 0.43 -0.05 0.02 -0.03 0.00 -0.02 0.04 0.00 6 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.00 0.00 0.00 7 1 -0.08 -0.01 -0.11 0.27 0.03 0.39 0.04 0.00 0.06 8 1 0.09 0.12 -0.01 -0.29 -0.37 0.02 -0.04 -0.05 0.00 9 1 0.08 -0.13 0.02 -0.24 0.40 -0.07 -0.04 0.07 -0.01 10 6 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.03 0.00 11 1 -0.09 0.02 0.11 -0.08 0.02 0.11 -0.27 0.07 0.36 12 1 -0.07 0.00 -0.11 -0.08 -0.01 -0.13 -0.24 -0.02 -0.39 13 1 0.08 -0.12 0.02 0.08 -0.13 0.02 0.25 -0.38 0.05 14 6 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 15 1 0.14 0.16 -0.01 0.20 0.23 -0.02 -0.22 -0.26 0.02 16 1 -0.11 -0.02 -0.17 -0.16 -0.02 -0.25 0.18 0.03 0.29 17 1 -0.13 0.02 0.17 -0.17 0.03 0.23 0.21 -0.04 -0.27 37 38 39 A A A Frequencies -- 3094.9544 3187.5130 3187.5371 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8272 6.6374 6.6375 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 0.00 0.02 0.05 -0.01 -0.03 0.00 -0.06 0.01 3 1 -0.18 -0.22 0.02 -0.16 -0.21 0.02 0.25 0.31 -0.03 4 1 0.18 -0.04 -0.22 -0.32 0.07 0.39 -0.01 -0.01 0.01 5 1 -0.15 0.25 -0.03 -0.12 0.21 -0.03 -0.22 0.35 -0.04 6 6 0.01 0.00 -0.02 -0.05 0.00 -0.04 0.00 0.04 0.00 7 1 0.16 0.02 0.24 0.27 0.03 0.40 0.00 0.01 0.01 8 1 -0.18 -0.23 0.01 0.14 0.18 -0.01 -0.17 -0.21 0.01 9 1 -0.15 0.24 -0.04 0.13 -0.22 0.03 0.14 -0.23 0.04 10 6 -0.01 -0.02 0.00 0.00 0.00 0.04 -0.01 0.01 -0.05 11 1 0.17 -0.04 -0.23 0.15 -0.04 -0.19 -0.16 0.04 0.20 12 1 0.15 0.01 0.24 -0.14 -0.01 -0.22 0.21 0.02 0.34 13 1 -0.16 0.24 -0.03 -0.01 0.01 0.00 0.08 -0.12 0.01 14 6 -0.01 0.02 0.00 0.00 0.00 0.03 0.01 0.01 0.05 15 1 -0.19 -0.22 0.02 0.02 0.02 0.00 -0.09 -0.10 0.02 16 1 0.15 0.02 0.24 -0.12 -0.02 -0.19 -0.22 -0.03 -0.34 17 1 0.17 -0.03 -0.23 0.15 -0.03 -0.20 0.17 -0.03 -0.21 40 41 42 A A A Frequencies -- 3187.5696 3188.4337 3188.4429 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6377 6.6493 6.6494 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 -0.02 0.00 0.03 -0.03 -0.02 0.03 0.03 -0.02 3 1 0.08 0.10 -0.01 0.05 0.06 -0.01 -0.25 -0.31 0.03 4 1 -0.01 0.00 0.01 -0.19 0.03 0.23 -0.17 0.04 0.20 5 1 -0.08 0.12 -0.01 -0.19 0.32 -0.04 0.08 -0.11 0.01 6 6 -0.01 -0.05 0.00 0.03 0.03 0.02 0.02 -0.04 0.02 7 1 0.01 -0.01 0.02 -0.18 -0.01 -0.27 -0.15 -0.02 -0.21 8 1 0.22 0.27 -0.01 -0.24 -0.30 0.02 0.09 0.11 0.00 9 1 -0.17 0.27 -0.05 0.04 -0.04 0.01 -0.20 0.34 -0.06 10 6 -0.04 0.04 0.01 -0.03 0.03 0.03 -0.02 0.02 -0.04 11 1 0.20 -0.05 -0.28 0.22 -0.06 -0.30 -0.09 0.02 0.10 12 1 0.06 0.01 0.11 -0.04 0.00 -0.05 0.21 0.02 0.34 13 1 0.25 -0.39 0.06 0.17 -0.26 0.04 0.14 -0.22 0.02 14 6 0.05 0.03 -0.01 -0.03 -0.02 -0.03 -0.03 -0.01 0.04 15 1 -0.31 -0.37 0.03 0.20 0.23 -0.02 0.17 0.20 -0.01 16 1 -0.07 -0.01 -0.13 0.20 0.03 0.33 -0.08 -0.01 -0.11 17 1 -0.19 0.04 0.26 -0.06 0.00 0.06 0.24 -0.04 -0.31 43 44 45 A A A Frequencies -- 3193.4846 3193.5101 3193.5133 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6622 6.6624 6.6624 IR Inten -- 0.7959 0.7959 0.7958 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 -0.05 -0.01 -0.01 -0.01 0.01 -0.04 -0.03 0.03 3 1 0.12 0.13 -0.02 0.09 0.11 -0.01 0.27 0.34 -0.03 4 1 -0.19 0.03 0.24 0.08 -0.02 -0.09 0.23 -0.05 -0.28 5 1 -0.25 0.42 -0.05 0.00 0.00 0.00 -0.05 0.07 0.00 6 6 0.00 -0.05 0.01 -0.05 -0.01 -0.03 0.00 -0.04 0.01 7 1 -0.05 -0.01 -0.06 0.27 0.03 0.41 -0.02 -0.01 -0.02 8 1 0.18 0.22 -0.01 0.19 0.25 -0.02 0.16 0.20 -0.01 9 1 -0.20 0.33 -0.05 0.08 -0.15 0.02 -0.14 0.22 -0.04 10 6 0.04 -0.03 -0.02 -0.02 0.02 -0.04 0.00 0.00 0.04 11 1 -0.22 0.05 0.30 -0.08 0.02 0.10 0.18 -0.04 -0.23 12 1 -0.01 -0.01 -0.04 0.21 0.02 0.34 -0.15 -0.01 -0.24 13 1 -0.23 0.36 -0.05 0.14 -0.22 0.03 0.00 0.01 0.00 14 6 0.00 0.00 -0.02 -0.03 -0.03 -0.04 -0.04 -0.02 0.04 15 1 0.02 0.03 -0.01 0.23 0.27 -0.03 0.23 0.27 -0.01 16 1 0.09 0.02 0.15 0.24 0.03 0.38 -0.07 -0.01 -0.10 17 1 -0.10 0.02 0.13 -0.06 0.01 0.07 0.28 -0.05 -0.37 ------------------- - 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 -- 390.82744 390.83039 390.83383 X 0.99738 0.04743 0.05462 Y -0.04803 0.99880 0.00958 Z -0.05410 -0.01218 0.99846 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22161 0.22161 Rotational constants (GHZ): 4.61774 4.61771 4.61767 Zero-point vibrational energy 430844.9 (Joules/Mol) 102.97441 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.36 416.87 417.62 418.36 519.31 (Kelvin) 519.71 655.85 656.07 656.20 1059.07 1352.65 1352.79 1352.93 1549.64 1549.68 1549.78 1703.33 1703.39 1878.76 1878.85 1878.95 2093.40 2093.49 2093.57 2139.36 2139.43 2139.45 2160.89 2160.92 2175.69 2204.10 2204.20 2204.27 4440.60 4440.64 4440.68 4452.94 4586.11 4586.15 4586.20 4587.44 4587.45 4594.71 4594.74 4594.75 Zero-point correction= 0.164100 (Hartree/Particle) Thermal correction to Energy= 0.170738 Thermal correction to Enthalpy= 0.171683 Thermal correction to Gibbs Free Energy= 0.135182 Sum of electronic and zero-point Energies= -214.017173 Sum of electronic and thermal Energies= -214.010535 Sum of electronic and thermal Enthalpies= -214.009591 Sum of electronic and thermal Free Energies= -214.046091 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.140 24.837 76.822 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.362 18.876 12.404 Vibration 1 0.631 1.860 2.276 Vibration 2 0.686 1.693 1.475 Vibration 3 0.686 1.692 1.472 Vibration 4 0.687 1.691 1.469 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.661750D-62 -62.179306 -143.173143 Total V=0 0.200157D+14 13.301371 30.627539 Vib (Bot) 0.301793D-74 -74.520291 -171.589312 Vib (Bot) 1 0.108299D+01 0.034624 0.079725 Vib (Bot) 2 0.660118D+00 -0.180379 -0.415337 Vib (Bot) 3 0.658732D+00 -0.181291 -0.417439 Vib (Bot) 4 0.657381D+00 -0.182183 -0.419492 Vib (Bot) 5 0.507500D+00 -0.294564 -0.678258 Vib (Bot) 6 0.507012D+00 -0.294982 -0.679221 Vib (Bot) 7 0.374412D+00 -0.426650 -0.982399 Vib (Bot) 8 0.374242D+00 -0.426848 -0.982853 Vib (Bot) 9 0.374139D+00 -0.426967 -0.983129 Vib (V=0) 0.912822D+01 0.960386 2.211370 Vib (V=0) 1 0.169284D+01 0.228616 0.526407 Vib (V=0) 2 0.132810D+01 0.123232 0.283752 Vib (V=0) 3 0.132700D+01 0.122871 0.282920 Vib (V=0) 4 0.132592D+01 0.122518 0.282109 Vib (V=0) 5 0.121243D+01 0.083657 0.192627 Vib (V=0) 6 0.121208D+01 0.083532 0.192340 Vib (V=0) 7 0.112465D+01 0.051016 0.117469 Vib (V=0) 8 0.112455D+01 0.050977 0.117379 Vib (V=0) 9 0.112448D+01 0.050953 0.117324 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874640D+05 4.941829 11.378982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020227 -0.000014712 0.000005132 2 6 -0.000003750 -0.000000007 0.000108581 3 1 0.000054311 -0.000036375 -0.000024583 4 1 0.000002539 0.000064847 -0.000024008 5 1 -0.000058584 -0.000031650 -0.000024277 6 6 -0.000006066 0.000100505 -0.000035762 7 1 -0.000001500 0.000002341 0.000065363 8 1 0.000057735 -0.000026975 -0.000025115 9 1 -0.000053110 -0.000031046 -0.000023176 10 6 0.000088337 -0.000047657 -0.000039471 11 1 -0.000006817 0.000065655 -0.000019430 12 1 -0.000004950 0.000007437 0.000071502 13 1 -0.000055012 -0.000032360 -0.000022620 14 6 -0.000090520 -0.000054025 -0.000037868 15 1 0.000056676 -0.000029194 -0.000021395 16 1 0.000002134 -0.000000600 0.000067726 17 1 -0.000001650 0.000063816 -0.000020598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108581 RMS 0.000045192 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 --- 0.00131 0.00340 0.00341 0.00342 0.01072 Eigenvalues --- 0.01073 0.01714 0.01715 0.01716 0.05297 Eigenvalues --- 0.06377 0.06377 0.06379 0.06862 0.06864 Eigenvalues --- 0.06864 0.07903 0.07903 0.10820 0.10821 Eigenvalues --- 0.10821 0.11210 0.11210 0.11210 0.13246 Eigenvalues --- 0.13246 0.19576 0.19577 0.19578 0.23927 Eigenvalues --- 0.42123 0.42126 0.42132 0.61862 0.67073 Eigenvalues --- 0.67081 0.67092 0.77857 0.77860 0.77862 Eigenvalues --- 0.90568 0.90573 0.90582 0.94048 0.94052 Angle between quadratic step and forces= 81.87 degrees. Linear search not attempted -- first point. TrRot= 0.000006 -0.000003 0.000004 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00003 0.00002 0.00000 0.00005 0.00006 0.00003 Y1 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 Z1 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00001 X2 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 Y2 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 Z2 2.85224 0.00011 0.00000 0.00016 0.00017 2.85240 X3 -1.68757 0.00005 0.00000 -0.00076 -0.00075 -1.68832 Y3 0.97564 -0.00004 0.00000 -0.00159 -0.00159 0.97406 Z3 3.51939 -0.00002 0.00000 -0.00003 -0.00003 3.51936 X4 -0.00115 0.00000 0.00000 0.00162 0.00162 0.00047 Y4 -1.94931 0.00006 0.00000 0.00011 0.00011 -1.94920 Z4 3.51934 -0.00002 0.00000 0.00000 0.00000 3.51934 X5 1.68872 -0.00006 0.00000 -0.00103 -0.00102 1.68770 Y5 0.97367 -0.00003 0.00000 0.00131 0.00131 0.97498 Z5 3.51940 -0.00002 0.00000 0.00010 0.00010 3.51950 X6 -0.00001 -0.00001 0.00000 0.00005 0.00007 0.00006 Y6 2.68914 0.00010 0.00000 0.00013 0.00013 2.68927 Z6 -0.95071 -0.00004 0.00000 -0.00007 -0.00007 -0.95079 X7 0.00072 0.00000 0.00000 -0.00108 -0.00107 -0.00036 Y7 2.66838 0.00000 0.00000 0.00004 0.00003 2.66842 Z7 -3.01091 0.00007 0.00000 0.00011 0.00011 -3.01079 X8 -1.68851 0.00006 0.00000 0.00080 0.00082 -1.68770 Y8 3.64274 -0.00003 0.00000 0.00043 0.00043 3.64316 Z8 -0.25470 -0.00003 0.00000 0.00077 0.00077 -0.25392 X9 1.68780 -0.00005 0.00000 0.00052 0.00053 1.68833 Y9 3.64314 -0.00003 0.00000 -0.00036 -0.00037 3.64277 Z9 -0.25356 -0.00002 0.00000 -0.00107 -0.00107 -0.25463 X10 2.32886 0.00009 0.00000 0.00010 0.00011 2.32896 Y10 -1.34456 -0.00005 0.00000 -0.00007 -0.00007 -1.34464 Z10 -0.95076 -0.00004 0.00000 -0.00008 -0.00008 -0.95084 X11 2.31122 -0.00001 0.00000 -0.00067 -0.00067 2.31055 Y11 -3.28331 0.00007 0.00000 -0.00022 -0.00023 -3.28354 Z11 -0.25377 -0.00002 0.00000 -0.00111 -0.00110 -0.25488 X12 2.31058 0.00000 0.00000 0.00050 0.00051 2.31109 Y12 -1.33471 0.00001 0.00000 0.00113 0.00113 -1.33359 Z12 -3.01097 0.00007 0.00000 0.00013 0.00013 -3.01084 X13 3.99897 -0.00006 0.00000 -0.00004 -0.00003 3.99894 Y13 -0.35914 -0.00003 0.00000 -0.00087 -0.00089 -0.36002 Z13 -0.25470 -0.00002 0.00000 0.00083 0.00083 -0.25387 X14 -2.32884 -0.00009 0.00000 -0.00012 -0.00011 -2.32896 Y14 -1.34458 -0.00005 0.00000 -0.00005 -0.00005 -1.34463 Z14 -0.95076 -0.00004 0.00000 -0.00001 0.00000 -0.95076 X15 -3.99902 0.00006 0.00000 0.00015 0.00015 -3.99887 Y15 -0.35993 -0.00003 0.00000 0.00072 0.00072 -0.35921 Z15 -0.25373 -0.00002 0.00000 -0.00103 -0.00103 -0.25476 X16 -2.31116 0.00000 0.00000 0.00057 0.00057 -2.31059 Y16 -1.33372 0.00000 0.00000 -0.00112 -0.00111 -1.33483 Z16 -3.01096 0.00007 0.00000 0.00019 0.00019 -3.01077 X17 -2.31047 0.00000 0.00000 -0.00075 -0.00075 -2.31122 Y17 -3.28365 0.00006 0.00000 0.00051 0.00051 -3.28314 Z17 -0.25468 -0.00002 0.00000 0.00103 0.00103 -0.25365 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001619 0.001800 YES RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-1.084906D-07 Optimization completed. -- Stationary point found. 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PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 17 minutes 45.9 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:01:56 2015.