Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102383/Gau-13862.inp" -scrdir="/home/scan-user-1/run/102383/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13863. 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 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8298516.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- NCH4 6-31G Frequency Analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.16193 -0.41947 0.86736 H -1.3784 0.37868 1.57767 H -2.02942 -0.59989 0.23223 H -0.8931 -1.33151 1.40064 C 1.20936 0.2533 0.86698 H 1.45976 -0.66401 1.40018 H 2.04213 0.55537 0.23159 H 0.97456 1.04621 1.57735 C 0.31099 -1.09671 -0.98936 H -0.56796 -1.27183 -1.61003 H 1.15071 -0.78417 -1.61037 H 0.5684 -2.00352 -0.44173 C -0.35842 1.2629 -0.74497 H -1.23218 1.06951 -1.36755 H -0.58104 2.04798 -0.0221 H 0.4865 1.55713 -1.36785 N 0. 0. -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161929 -0.419473 0.867355 2 1 0 -1.378396 0.378684 1.577672 3 1 0 -2.029416 -0.599886 0.232231 4 1 0 -0.893100 -1.331506 1.400635 5 6 0 1.209360 0.253295 0.866976 6 1 0 1.459763 -0.664009 1.400180 7 1 0 2.042126 0.555365 0.231590 8 1 0 0.974560 1.046205 1.577345 9 6 0 0.310994 -1.096713 -0.989361 10 1 0 -0.567958 -1.271833 -1.610031 11 1 0 1.150714 -0.784171 -1.610372 12 1 0 0.568395 -2.003519 -0.441726 13 6 0 -0.358424 1.262898 -0.744968 14 1 0 -1.232179 1.069506 -1.367545 15 1 0 -0.581037 2.047979 -0.022095 16 1 0 0.486504 1.557126 -1.367850 17 7 0 0.000002 0.000002 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090167 1.786516 0.000000 4 H 1.090165 1.786506 1.786519 0.000000 5 C 2.464879 2.686502 3.408884 2.686396 0.000000 6 H 2.686442 3.028838 3.680025 2.445714 1.090163 7 H 3.408882 3.680098 4.232264 3.680014 1.090166 8 H 2.686426 2.445810 3.680057 3.028678 1.090166 9 C 2.464863 3.408884 2.686381 2.686457 2.464867 10 H 2.686403 3.680009 2.445670 3.028760 3.408876 11 H 3.408879 4.232287 3.679996 3.680070 2.686453 12 H 2.686432 3.680062 3.028700 2.445785 2.686400 13 C 2.464869 2.686417 2.686465 3.408874 2.464875 14 H 2.686405 3.028682 2.445760 3.680034 3.408870 15 H 2.686424 2.445727 3.028807 3.680009 2.686421 16 H 3.408873 3.680038 3.680056 4.232258 2.686437 17 N 1.509423 2.128955 2.128929 2.128929 1.509424 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786517 1.786527 0.000000 9 C 2.686412 2.686429 3.408870 0.000000 10 H 3.680010 3.680049 4.232260 1.090163 0.000000 11 H 3.028758 2.445771 3.680061 1.090168 1.786518 12 H 2.445699 3.028717 3.680005 1.090164 1.786505 13 C 3.408876 2.686430 2.686436 2.464876 2.686466 14 H 4.232249 3.680034 3.680029 2.686431 2.445784 15 H 3.680028 3.028735 2.445739 3.408872 3.680063 16 H 3.680036 2.445750 3.028764 2.686432 3.028787 17 N 2.128928 2.128928 2.128929 1.509412 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 C 2.686431 3.408875 0.000000 14 H 3.028739 3.680039 1.090161 0.000000 15 H 3.680035 4.232248 1.090162 1.786514 0.000000 16 H 2.445744 3.680028 1.090163 1.786517 1.786515 17 N 2.128930 2.128916 1.509418 2.128913 2.128921 16 17 16 H 0.000000 17 N 2.128924 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147702 -0.465199 -0.862966 2 1 0 1.390349 0.318952 -1.580388 3 1 0 2.008695 -0.668184 -0.225822 4 1 0 0.849206 -1.372730 -1.388083 5 6 0 -1.200252 0.284930 -0.869809 6 1 0 -1.480505 -0.628473 -1.394793 7 1 0 -2.022777 0.619896 -0.237582 8 1 0 -0.939454 1.063235 -1.587226 9 6 0 -0.346962 -1.076901 0.999116 10 1 0 0.525666 -1.275104 1.621764 11 1 0 -1.176091 -0.731372 1.616870 12 1 0 -0.633862 -1.979714 0.459603 13 6 0 0.399510 1.257177 0.733658 14 1 0 1.266345 1.040901 1.358376 15 1 0 0.647873 2.027944 0.003802 16 1 0 -0.435425 1.584591 1.353446 17 7 0 -0.000002 0.000002 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174789 4.6174698 4.6174433 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 213.0906162450 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273118 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 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 1.59D+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= 7.42D-01 1.80D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.48D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.68D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.41D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.27D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86859 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44141 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32454 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33176 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928721 0.390121 0.390121 0.390121 -0.045924 -0.002990 2 H 0.390121 0.499890 -0.023035 -0.023037 -0.002990 -0.000389 3 H 0.390121 -0.023035 0.499894 -0.023036 0.003862 0.000010 4 H 0.390121 -0.023037 -0.023036 0.499897 -0.002990 0.003156 5 C -0.045924 -0.002990 0.003862 -0.002990 4.928710 0.390122 6 H -0.002990 -0.000389 0.000010 0.003156 0.390122 0.499896 7 H 0.003862 0.000010 -0.000192 0.000010 0.390122 -0.023037 8 H -0.002989 0.003155 0.000010 -0.000389 0.390122 -0.023036 9 C -0.045924 0.003862 -0.002990 -0.002989 -0.045928 -0.002990 10 H -0.002991 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002989 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003155 -0.002990 0.003156 13 C -0.045926 -0.002990 -0.002990 0.003862 -0.045925 0.003862 14 H -0.002990 -0.000389 0.003155 0.000010 0.003862 -0.000192 15 H -0.002990 0.003156 -0.000389 0.000010 -0.002990 0.000010 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 17 N 0.240693 -0.028836 -0.028839 -0.028840 0.240685 -0.028838 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045924 -0.002991 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002989 -0.000389 0.000010 0.003155 5 C 0.390122 0.390122 -0.045928 0.003862 -0.002989 -0.002990 6 H -0.023037 -0.023036 -0.002990 0.000010 -0.000389 0.003156 7 H 0.499897 -0.023036 -0.002990 0.000010 0.003155 -0.000389 8 H -0.023036 0.499896 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928710 0.390122 0.390121 0.390123 10 H 0.000010 -0.000192 0.390122 0.499896 -0.023036 -0.023036 11 H 0.003155 0.000010 0.390121 -0.023036 0.499898 -0.023037 12 H -0.000389 0.000010 0.390123 -0.023036 -0.023037 0.499897 13 C -0.002990 -0.002990 -0.045924 -0.002990 -0.002990 0.003862 14 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 15 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 16 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028838 -0.028839 0.240686 -0.028838 -0.028839 -0.028839 13 14 15 16 17 1 C -0.045926 -0.002990 -0.002990 0.003862 0.240693 2 H -0.002990 -0.000389 0.003156 0.000010 -0.028836 3 H -0.002990 0.003155 -0.000389 0.000010 -0.028839 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028840 5 C -0.045925 0.003862 -0.002990 -0.002990 0.240685 6 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 7 H -0.002990 0.000010 -0.000389 0.003156 -0.028838 8 H -0.002990 0.000010 0.003155 -0.000389 -0.028839 9 C -0.045924 -0.002990 0.003862 -0.002990 0.240686 10 H -0.002990 0.003155 0.000010 -0.000389 -0.028838 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028839 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028839 13 C 4.928709 0.390122 0.390122 0.390122 0.240687 14 H 0.390122 0.499897 -0.023037 -0.023036 -0.028840 15 H 0.390122 -0.023037 0.499896 -0.023036 -0.028839 16 H 0.390122 -0.023036 -0.023036 0.499893 -0.028839 17 N 0.240687 -0.028840 -0.028839 -0.028839 6.780310 Mulliken charges: 1 1 C -0.195650 2 H 0.181632 3 H 0.181631 4 H 0.181631 5 C -0.195631 6 H 0.181627 7 H 0.181627 8 H 0.181628 9 C -0.195633 10 H 0.181627 11 H 0.181628 12 H 0.181628 13 C -0.195634 14 H 0.181628 15 H 0.181628 16 H 0.181629 17 N -0.396999 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349245 5 C 0.349252 9 C 0.349250 13 C 0.349252 17 N -0.396999 APT charges: 1 1 C 0.190831 2 H 0.049967 3 H 0.049967 4 H 0.049964 5 C 0.190857 6 H 0.049966 7 H 0.049961 8 H 0.049966 9 C 0.190844 10 H 0.049968 11 H 0.049963 12 H 0.049969 13 C 0.190851 14 H 0.049963 15 H 0.049967 16 H 0.049966 17 N -0.362969 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340729 5 C 0.340750 9 C 0.340744 13 C 0.340746 17 N -0.362969 Electronic spatial extent (au): = 447.1191 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= -25.8376 YY= -25.8378 ZZ= -25.8377 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0001 ZZ= 0.0000 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0726 YYY= 0.2462 ZZZ= 0.0338 XYY= 0.1415 XXY= -0.0490 XXZ= -0.8018 XZZ= -0.0687 YZZ= -0.1972 YYZ= 0.7676 XYZ= 0.5584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.6888 YYYY= -174.4982 ZZZZ= -180.6486 XXXY= -4.4425 XXXZ= 0.8477 YYYX= 4.4965 YYYZ= 1.1476 ZZZX= -0.5650 ZZZY= -1.9337 XXYY= -60.2603 XXZZ= -54.1071 YYZZ= -54.2978 XXYZ= 0.7858 YYXZ= -0.2835 ZZXY= -0.0541 N-N= 2.130906162450D+02 E-N=-9.116418972206D+02 KE= 2.120121219288D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.536 0.000 0.000 63.537 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 --- -9.8837 -0.0011 -0.0004 0.0008 3.4616 6.5339 Low frequencies --- 181.7989 288.1150 288.5230 Diagonal vibrational polarizability: 1.4007124 1.4008493 1.4009081 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 -- 181.7988 288.1149 288.5230 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0196 0.0505 0.0507 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 0.02 0.01 2 1 -0.19 -0.11 -0.19 0.05 0.08 0.06 -0.15 -0.08 -0.15 3 1 0.09 0.27 -0.03 -0.03 -0.09 -0.02 0.09 0.27 -0.01 4 1 0.10 -0.16 0.22 -0.04 0.09 -0.11 0.12 -0.13 0.20 5 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 6 1 0.18 0.07 -0.22 -0.20 -0.08 0.25 -0.23 -0.09 0.28 7 1 -0.09 -0.27 0.03 0.08 0.27 0.00 0.12 0.38 -0.07 8 1 -0.09 0.20 0.19 0.06 -0.21 -0.18 0.14 -0.28 -0.27 9 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.01 -0.01 -0.02 10 1 0.09 -0.20 -0.19 0.02 0.04 0.02 0.07 -0.23 -0.20 11 1 0.19 0.11 0.19 -0.01 -0.06 -0.03 0.17 0.09 0.17 12 1 -0.27 0.09 0.00 0.09 -0.03 -0.01 -0.28 0.08 -0.03 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.02 14 1 -0.18 -0.07 0.22 -0.29 -0.12 0.37 0.07 0.03 -0.08 15 1 0.28 -0.09 0.00 0.44 -0.14 0.01 -0.16 0.05 0.03 16 1 -0.10 0.16 -0.22 -0.17 0.25 -0.35 0.02 -0.11 0.13 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 288.6205 360.8141 360.9371 Red. masses -- 1.0331 2.3443 2.3449 Frc consts -- 0.0507 0.1798 0.1800 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.10 0.13 0.07 0.05 -0.11 0.13 2 1 -0.28 -0.17 -0.28 0.08 0.20 0.14 0.19 -0.20 0.08 3 1 0.12 0.38 -0.07 0.06 0.21 0.15 -0.04 -0.10 0.26 4 1 0.12 -0.23 0.30 0.27 0.12 -0.01 0.06 -0.15 0.19 5 6 0.00 0.03 0.01 -0.10 -0.11 0.10 -0.04 0.13 0.10 6 1 -0.04 0.03 0.02 -0.07 -0.16 0.18 -0.19 0.21 0.05 7 1 0.02 0.06 0.01 -0.05 -0.17 0.19 0.06 0.15 0.23 8 1 0.02 0.01 0.00 -0.27 -0.11 0.03 -0.05 0.18 0.15 9 6 -0.01 -0.01 -0.01 -0.16 -0.02 -0.08 0.07 -0.12 -0.11 10 1 -0.14 0.26 0.25 -0.25 -0.15 0.02 0.10 -0.16 -0.16 11 1 -0.27 -0.17 -0.27 -0.20 0.02 -0.16 0.05 -0.28 -0.04 12 1 0.37 -0.12 -0.02 -0.19 0.05 -0.17 0.13 -0.06 -0.24 13 6 0.02 -0.01 0.01 0.15 0.00 -0.09 -0.07 0.10 -0.12 14 1 0.01 -0.04 0.03 0.19 -0.06 -0.16 -0.06 0.27 -0.09 15 1 0.05 -0.02 0.02 0.18 -0.08 -0.17 -0.14 0.01 -0.24 16 1 0.02 0.00 0.00 0.25 0.15 -0.03 -0.11 0.12 -0.18 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.6167 455.7829 455.9136 Red. masses -- 2.3648 2.3652 2.3658 Frc consts -- 0.2892 0.2895 0.2897 IR Inten -- 0.2446 0.2456 0.2463 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.09 0.01 0.11 0.09 0.17 -0.02 -0.09 2 1 0.27 -0.22 0.02 0.00 0.20 0.19 0.14 0.04 -0.04 3 1 -0.10 -0.08 0.29 -0.05 0.23 0.21 0.14 0.03 -0.04 4 1 0.06 -0.14 0.19 0.26 0.09 -0.02 0.26 -0.02 -0.13 5 6 -0.16 -0.03 -0.05 -0.06 0.11 -0.10 -0.03 0.07 0.11 6 1 -0.12 -0.10 0.05 -0.14 0.20 -0.22 -0.24 0.16 0.06 7 1 -0.12 -0.10 0.04 -0.06 0.19 -0.15 0.14 0.08 0.32 8 1 -0.33 -0.04 -0.12 0.14 0.14 0.00 -0.11 0.14 0.16 9 6 0.10 0.12 -0.09 0.07 -0.04 0.12 -0.05 0.10 0.06 10 1 0.17 0.21 -0.16 0.20 0.15 0.01 -0.12 0.14 0.15 11 1 0.13 0.07 -0.02 0.13 -0.06 0.22 -0.04 0.35 -0.06 12 1 0.13 0.07 -0.02 0.11 -0.15 0.27 -0.16 0.02 0.25 13 6 0.04 -0.06 0.11 0.04 -0.13 -0.10 -0.12 -0.11 -0.02 14 1 0.00 -0.31 0.08 0.08 -0.22 -0.18 -0.16 -0.01 0.07 15 1 0.14 0.09 0.30 0.10 -0.19 -0.14 -0.17 -0.01 0.07 16 1 0.07 -0.14 0.19 0.16 0.02 -0.03 -0.23 -0.27 -0.09 17 7 -0.04 0.09 -0.11 -0.12 -0.08 -0.02 0.07 -0.09 -0.10 10 11 12 A A A Frequencies -- 735.9376 939.7232 939.9321 Red. masses -- 4.0018 2.6865 2.6876 Frc consts -- 1.2770 1.3978 1.3990 IR Inten -- 0.0000 21.8543 21.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.08 -0.15 -0.01 0.03 -0.06 -0.04 -0.04 -0.01 2 1 0.19 -0.07 -0.14 0.31 -0.13 -0.13 -0.12 0.15 0.18 3 1 0.19 -0.08 -0.13 -0.25 0.05 0.26 -0.10 0.16 0.12 4 1 0.18 -0.08 -0.14 0.07 -0.08 0.07 0.34 -0.06 -0.21 5 6 -0.21 0.05 -0.15 0.18 -0.02 0.11 0.07 -0.07 0.05 6 1 -0.20 0.04 -0.14 0.17 -0.06 0.18 -0.22 0.14 -0.17 7 1 -0.20 0.05 -0.14 0.17 -0.10 0.13 0.15 0.08 0.08 8 1 -0.19 0.05 -0.15 -0.08 -0.03 -0.01 0.27 0.02 0.22 9 6 -0.06 -0.19 0.17 -0.08 -0.13 0.11 0.01 0.06 -0.12 10 1 -0.05 -0.18 0.17 0.10 0.11 -0.07 0.08 0.29 -0.15 11 1 -0.06 -0.17 0.17 -0.01 -0.16 0.21 0.10 0.17 -0.05 12 1 -0.06 -0.18 0.16 0.01 -0.20 0.17 -0.02 -0.15 0.23 13 6 0.07 0.22 0.13 -0.02 0.04 -0.04 0.05 0.19 0.12 14 1 0.07 0.20 0.12 -0.08 -0.35 -0.11 0.08 0.09 0.05 15 1 0.07 0.21 0.11 0.15 0.24 0.22 0.05 0.07 0.00 16 1 0.06 0.21 0.12 0.06 -0.03 0.11 0.06 0.22 0.13 17 7 0.00 0.00 0.00 -0.10 0.12 -0.17 -0.11 -0.19 -0.07 13 14 15 A A A Frequencies -- 940.0041 1076.5407 1076.6091 Red. masses -- 2.6856 1.1939 1.1939 Frc consts -- 1.3981 0.8152 0.8153 IR Inten -- 21.8396 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.08 -0.13 -0.01 0.03 -0.03 -0.03 0.03 -0.05 2 1 0.09 -0.01 -0.08 0.19 -0.10 -0.10 0.30 -0.10 -0.09 3 1 0.15 -0.05 -0.08 -0.13 -0.02 0.12 -0.26 0.04 0.26 4 1 0.12 -0.07 -0.12 -0.03 -0.04 0.11 0.09 -0.10 0.10 5 6 0.03 0.00 0.09 0.00 0.06 0.02 -0.05 -0.03 0.06 6 1 0.23 -0.03 0.04 0.27 -0.12 0.18 0.07 0.06 -0.16 7 1 -0.23 0.05 -0.26 -0.15 -0.09 -0.10 -0.22 0.16 -0.27 8 1 0.26 -0.10 0.08 -0.12 -0.07 -0.17 0.38 -0.08 0.15 9 6 -0.02 0.10 -0.05 -0.01 -0.05 -0.05 0.07 -0.01 0.01 10 1 0.11 0.12 -0.22 0.02 0.24 -0.01 -0.17 -0.26 0.28 11 1 -0.01 -0.26 0.17 0.12 0.25 -0.05 -0.04 0.21 -0.27 12 1 0.14 0.13 -0.18 -0.09 -0.25 0.33 -0.14 0.11 -0.07 13 6 -0.07 -0.06 0.00 0.01 -0.04 0.06 0.00 0.01 -0.01 14 1 0.02 -0.16 -0.17 0.12 0.34 0.05 -0.03 -0.05 0.01 15 1 0.03 -0.24 -0.16 -0.16 -0.30 -0.26 0.03 0.07 0.06 16 1 0.16 0.29 0.13 -0.03 0.16 -0.11 -0.01 -0.05 0.01 17 7 -0.18 0.05 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.7750 1183.5189 1183.5670 Red. masses -- 1.1939 1.3055 1.3056 Frc consts -- 0.8156 1.0774 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.02 -0.05 0.01 -0.07 0.03 0.08 -0.01 2 1 -0.07 0.16 0.21 0.23 -0.02 -0.01 0.19 -0.16 -0.22 3 1 -0.10 0.22 0.14 -0.26 0.11 0.24 -0.05 -0.15 0.02 4 1 0.38 -0.08 -0.23 0.20 -0.12 0.01 -0.23 0.03 0.23 5 6 -0.01 0.05 0.03 0.04 -0.02 -0.07 -0.03 -0.08 0.01 6 1 0.26 -0.09 0.13 -0.23 0.02 0.00 -0.20 0.11 -0.23 7 1 -0.18 -0.05 -0.15 0.27 -0.06 0.25 0.05 0.15 -0.02 8 1 -0.03 -0.08 -0.11 -0.20 0.12 -0.01 0.25 0.02 0.22 9 6 -0.02 0.03 0.02 0.02 0.05 0.06 -0.08 0.02 0.00 10 1 0.05 -0.01 -0.10 -0.02 -0.23 0.02 0.13 0.17 -0.25 11 1 -0.04 -0.19 0.12 -0.12 -0.20 0.03 0.00 -0.22 0.25 12 1 0.10 0.07 -0.12 0.08 0.24 -0.27 0.15 -0.05 0.00 13 6 0.08 -0.01 -0.02 -0.01 -0.04 0.07 0.08 -0.02 0.00 14 1 -0.04 0.23 0.23 0.12 0.20 -0.02 0.01 0.26 0.20 15 1 -0.13 0.17 0.09 -0.09 -0.29 -0.22 -0.15 0.05 0.00 16 1 -0.19 -0.35 -0.21 0.02 0.23 -0.02 -0.14 -0.22 -0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.6422 1305.6821 1305.7395 Red. masses -- 2.0676 2.0672 2.0682 Frc consts -- 2.0766 2.0764 2.0776 IR Inten -- 1.0888 1.0842 1.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.06 0.03 0.09 0.04 -0.05 -0.04 0.06 2 1 -0.32 0.03 0.00 0.02 -0.17 -0.25 -0.13 0.06 0.13 3 1 0.26 -0.04 -0.19 0.04 -0.27 -0.09 0.12 0.12 -0.11 4 1 -0.19 0.16 -0.14 -0.24 0.08 0.19 0.10 0.05 -0.19 5 6 0.05 -0.04 0.03 0.01 0.10 0.05 -0.07 -0.03 0.08 6 1 -0.09 0.06 -0.07 0.29 -0.08 0.19 0.16 0.08 -0.23 7 1 0.03 0.05 -0.04 -0.23 -0.19 -0.11 -0.19 0.21 -0.21 8 1 -0.02 0.01 0.06 -0.07 -0.16 -0.25 0.32 -0.14 0.10 9 6 0.09 -0.03 0.04 0.01 0.08 0.06 -0.06 -0.01 0.05 10 1 -0.09 -0.18 0.24 0.03 -0.28 -0.08 0.11 0.02 -0.18 11 1 -0.09 0.11 -0.27 -0.18 -0.26 0.00 -0.04 -0.11 0.14 12 1 -0.21 0.15 -0.10 0.11 0.22 -0.23 0.16 0.01 -0.10 13 6 0.08 -0.05 0.05 0.00 0.06 0.03 -0.07 -0.03 0.08 14 1 0.09 0.32 0.16 0.02 -0.08 -0.04 0.17 0.07 -0.22 15 1 -0.28 -0.09 -0.11 0.03 -0.03 -0.05 0.06 -0.30 -0.17 16 1 -0.15 -0.01 -0.27 -0.02 0.00 0.03 0.06 0.35 0.05 17 7 -0.17 0.09 -0.12 -0.03 -0.19 -0.11 0.14 0.07 -0.16 22 23 24 A A A Frequencies -- 1454.6540 1454.7456 1454.8062 Red. masses -- 1.1447 1.1447 1.1447 Frc consts -- 1.4271 1.4273 1.4274 IR Inten -- 5.3963 5.3924 5.3890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.05 0.01 0.00 0.00 0.03 -0.01 -0.02 2 1 0.33 -0.27 -0.16 -0.06 0.02 0.00 -0.13 0.11 0.06 3 1 0.22 -0.12 -0.37 -0.02 0.00 0.04 -0.11 0.03 0.17 4 1 0.41 -0.01 -0.18 -0.06 0.01 0.02 -0.18 -0.01 0.11 5 6 -0.01 0.00 -0.02 -0.06 0.02 -0.04 0.04 0.00 0.03 6 1 0.06 -0.06 0.07 0.31 -0.21 0.17 -0.19 0.13 -0.10 7 1 0.07 -0.02 0.10 0.22 -0.04 0.33 -0.16 0.00 -0.22 8 1 0.09 0.02 0.04 0.38 0.02 0.13 -0.25 -0.03 -0.11 9 6 -0.01 -0.05 0.04 0.01 0.01 0.00 -0.02 -0.04 0.04 10 1 0.18 0.24 -0.15 -0.03 -0.06 0.03 0.20 0.24 -0.19 11 1 -0.02 0.30 -0.17 -0.02 -0.06 0.01 -0.02 0.31 -0.17 12 1 0.03 0.15 -0.29 -0.02 -0.01 0.04 0.07 0.16 -0.32 13 6 0.01 0.00 0.00 -0.02 -0.06 -0.03 -0.02 -0.04 -0.03 14 1 -0.02 -0.01 0.02 0.00 0.39 0.12 -0.01 0.27 0.09 15 1 -0.02 0.01 0.00 0.06 0.24 0.30 0.08 0.18 0.23 16 1 0.00 -0.02 0.00 0.22 0.31 0.10 0.18 0.22 0.11 17 7 -0.03 0.00 0.02 -0.02 -0.01 -0.03 0.01 -0.03 0.01 25 26 27 A A A Frequencies -- 1486.6530 1486.6809 1486.8675 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3592 1.3593 1.3596 IR Inten -- 0.0001 0.0004 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.02 -0.01 -0.02 0.01 -0.01 0.02 2 1 0.25 -0.04 0.06 0.22 0.15 0.24 -0.02 -0.17 -0.17 3 1 0.11 0.37 -0.03 0.12 0.10 -0.16 -0.03 0.18 0.12 4 1 -0.23 0.11 -0.09 -0.08 -0.12 0.21 -0.10 0.19 -0.26 5 6 0.01 0.02 0.00 -0.02 -0.01 0.02 0.01 -0.02 -0.02 6 1 -0.21 0.04 0.07 0.23 0.09 -0.28 0.04 -0.14 0.19 7 1 -0.10 -0.31 0.03 0.15 0.17 0.13 -0.02 0.22 -0.16 8 1 0.19 -0.09 -0.05 -0.11 -0.15 -0.17 -0.13 0.26 0.23 9 6 -0.03 0.01 0.00 0.02 0.01 0.02 -0.01 0.02 0.02 10 1 -0.02 -0.26 -0.08 0.15 0.01 -0.18 0.12 -0.23 -0.23 11 1 0.07 0.22 0.01 -0.23 -0.16 -0.23 -0.15 0.05 -0.20 12 1 0.34 -0.12 0.03 -0.22 0.00 0.14 0.11 -0.11 0.15 13 6 0.03 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.02 14 1 -0.12 -0.19 0.13 -0.21 -0.08 0.26 -0.11 0.14 0.18 15 1 -0.34 0.09 -0.02 -0.19 -0.04 -0.13 0.17 -0.16 -0.13 16 1 0.06 0.20 -0.05 0.16 0.02 0.18 0.12 -0.22 0.29 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.6691 1501.7586 1511.9829 Red. masses -- 1.0343 1.0344 1.1773 Frc consts -- 1.3742 1.3744 1.5857 IR Inten -- 0.0001 0.0002 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.01 -0.02 0.02 -0.05 0.02 0.04 2 1 -0.27 -0.08 -0.18 0.04 -0.17 -0.15 0.20 -0.17 -0.10 3 1 -0.15 -0.24 0.13 -0.02 0.24 0.11 0.14 -0.07 -0.24 4 1 0.17 0.03 -0.11 -0.14 0.19 -0.26 0.26 0.00 -0.12 5 6 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.05 -0.01 0.04 6 1 0.26 0.04 -0.21 -0.05 0.13 -0.18 -0.21 0.15 -0.12 7 1 0.15 0.26 0.07 0.02 -0.21 0.16 -0.15 0.02 -0.24 8 1 -0.17 -0.05 -0.10 0.13 -0.24 -0.22 -0.27 -0.03 -0.10 9 6 -0.02 0.00 -0.01 0.01 -0.02 -0.01 0.01 0.04 -0.04 10 1 -0.12 -0.10 0.12 -0.09 0.26 0.22 -0.16 -0.19 0.14 11 1 0.21 0.20 0.17 0.10 -0.11 0.18 0.02 -0.25 0.14 12 1 0.29 -0.03 -0.11 -0.18 0.13 -0.15 -0.04 -0.12 0.26 13 6 0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.05 -0.03 14 1 -0.19 -0.16 0.22 -0.09 0.14 0.16 -0.01 0.27 0.08 15 1 -0.29 0.01 -0.10 0.17 -0.16 -0.13 0.05 0.17 0.22 16 1 0.13 0.13 0.09 0.11 -0.21 0.26 0.17 0.22 0.08 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.7717 1531.8454 1531.8727 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4628 1.4629 1.4629 IR Inten -- 53.4211 53.4301 53.4220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.02 2 1 0.31 -0.02 0.09 0.09 -0.04 -0.01 0.09 0.23 0.27 3 1 0.14 0.35 -0.08 0.02 0.16 0.01 0.12 -0.12 -0.22 4 1 -0.26 0.07 0.00 -0.12 0.07 -0.05 0.03 -0.21 0.33 5 6 -0.01 -0.02 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 6 1 0.31 -0.02 -0.14 0.02 -0.16 0.25 -0.09 -0.07 0.17 7 1 0.16 0.35 0.03 -0.08 0.17 -0.21 -0.08 -0.04 -0.10 8 1 -0.26 0.04 -0.03 -0.09 0.27 0.25 0.05 0.11 0.14 9 6 -0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 10 1 -0.11 -0.04 0.13 -0.05 0.34 0.19 -0.15 -0.03 0.19 11 1 0.17 0.13 0.15 0.04 -0.22 0.16 0.21 0.13 0.21 12 1 0.18 0.01 -0.12 -0.30 0.17 -0.14 0.19 0.02 -0.16 13 6 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 14 1 0.18 0.09 -0.21 -0.13 -0.22 0.12 -0.13 0.16 0.22 15 1 0.19 0.05 0.13 -0.33 0.08 -0.03 0.13 -0.19 -0.17 16 1 -0.14 -0.06 -0.14 0.08 0.23 -0.02 0.14 -0.20 0.29 17 7 -0.03 -0.04 0.01 0.03 -0.03 -0.02 -0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 3087.2325 3087.2598 3087.2929 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7857 5.7858 5.7859 IR Inten -- 1.0637 1.0654 1.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.01 2 1 -0.01 -0.04 0.04 -0.10 -0.35 0.31 0.03 0.11 -0.09 3 1 -0.06 0.01 -0.04 -0.37 0.09 -0.28 0.11 -0.03 0.08 4 1 0.02 0.06 0.03 0.14 0.39 0.22 -0.04 -0.13 -0.07 5 6 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.02 6 1 0.07 0.24 0.13 -0.02 -0.08 -0.05 0.10 0.34 0.19 7 1 0.21 -0.09 -0.17 -0.06 0.02 0.05 0.30 -0.12 -0.24 8 1 -0.07 -0.20 0.18 0.02 0.06 -0.06 -0.10 -0.29 0.27 9 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.39 -0.08 0.27 0.06 -0.01 0.04 -0.10 0.02 -0.07 11 1 -0.37 0.16 0.27 -0.05 0.02 0.04 0.08 -0.04 -0.06 12 1 -0.13 -0.39 -0.25 -0.02 -0.07 -0.04 0.03 0.09 0.05 13 6 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 14 1 -0.11 0.03 -0.08 0.25 -0.07 0.18 0.29 -0.08 0.21 15 1 -0.03 -0.09 0.09 0.07 0.22 -0.21 0.08 0.26 -0.25 16 1 0.11 -0.04 -0.08 -0.23 0.09 0.17 -0.29 0.11 0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.8074 3188.4416 3188.4627 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8303 6.6413 6.6414 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.02 -0.02 0.04 -0.01 0.02 -0.03 2 1 0.06 0.21 -0.19 0.07 0.24 -0.22 -0.06 -0.19 0.17 3 1 0.22 -0.05 0.17 -0.27 0.06 -0.20 0.23 -0.05 0.17 4 1 -0.08 -0.24 -0.14 0.00 -0.01 0.00 0.01 0.03 0.01 5 6 0.02 0.00 0.01 0.01 -0.04 -0.03 -0.03 -0.04 0.03 6 1 -0.07 -0.24 -0.14 0.09 0.31 0.17 0.05 0.18 0.11 7 1 -0.22 0.09 0.17 -0.26 0.10 0.20 0.20 -0.09 -0.16 8 1 0.07 0.21 -0.19 0.01 0.02 -0.02 0.12 0.35 -0.32 9 6 0.01 0.02 -0.02 -0.01 0.03 0.03 0.06 0.00 0.02 10 1 0.23 -0.05 0.16 -0.03 0.01 -0.01 -0.41 0.09 -0.29 11 1 -0.22 0.09 0.16 0.26 -0.11 -0.18 -0.20 0.09 0.15 12 1 -0.08 -0.24 -0.15 -0.10 -0.30 -0.18 -0.06 -0.20 -0.12 13 6 -0.01 -0.02 -0.01 -0.02 0.03 -0.04 -0.01 0.02 -0.02 14 1 0.23 -0.06 0.16 0.30 -0.08 0.21 0.18 -0.05 0.13 15 1 0.07 0.20 -0.20 -0.08 -0.25 0.25 -0.05 -0.16 0.16 16 1 -0.22 0.08 0.16 0.00 0.00 -0.01 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.5030 3189.3422 3189.3960 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6416 6.6532 6.6533 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.02 0.02 -0.03 0.04 -0.03 -0.04 -0.02 2 1 0.05 0.19 -0.18 0.08 0.26 -0.23 0.03 0.13 -0.13 3 1 0.19 -0.05 0.15 -0.27 0.06 -0.20 0.16 -0.04 0.12 4 1 0.15 0.43 0.24 0.01 0.01 0.02 0.11 0.33 0.19 5 6 -0.01 0.03 0.02 -0.01 0.03 0.03 0.03 0.03 -0.03 6 1 -0.06 -0.21 -0.12 -0.09 -0.31 -0.17 -0.04 -0.16 -0.10 7 1 0.17 -0.07 -0.13 0.26 -0.10 -0.21 -0.17 0.08 0.14 8 1 -0.01 -0.02 0.02 -0.01 0.00 0.02 -0.11 -0.30 0.27 9 6 -0.01 0.02 0.02 0.02 -0.03 -0.03 0.04 0.00 0.02 10 1 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.32 0.07 -0.22 11 1 0.20 -0.08 -0.14 -0.28 0.12 0.20 -0.14 0.07 0.11 12 1 -0.07 -0.21 -0.13 0.09 0.28 0.17 -0.04 -0.17 -0.10 13 6 0.05 0.00 -0.02 -0.02 0.03 -0.04 -0.04 0.00 0.02 14 1 -0.19 0.05 -0.14 0.29 -0.08 0.20 0.15 -0.04 0.11 15 1 -0.05 -0.17 0.16 -0.08 -0.24 0.23 0.04 0.16 -0.16 16 1 -0.37 0.14 0.27 0.01 0.00 -0.01 0.33 -0.12 -0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.4121 3194.4238 3194.4714 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6661 6.6662 6.6664 IR Inten -- 0.7928 0.7930 0.7931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.04 -0.01 -0.05 0.02 0.00 -0.01 0.00 2 1 -0.03 -0.09 0.07 0.10 0.35 -0.31 0.01 0.04 -0.04 3 1 0.37 -0.09 0.28 -0.12 0.02 -0.09 0.03 -0.01 0.02 4 1 0.10 0.30 0.17 0.10 0.27 0.16 0.02 0.06 0.03 5 6 0.01 -0.02 -0.02 -0.02 -0.05 0.00 -0.03 0.01 0.04 6 1 0.06 0.20 0.11 0.10 0.35 0.20 -0.04 -0.13 -0.07 7 1 -0.15 0.06 0.12 -0.02 0.00 0.01 0.34 -0.14 -0.27 8 1 0.01 0.00 -0.01 0.10 0.29 -0.27 0.07 0.21 -0.19 9 6 -0.04 -0.02 -0.04 0.01 -0.02 -0.02 -0.04 0.03 0.01 10 1 0.34 -0.08 0.23 -0.02 0.00 -0.02 0.22 -0.04 0.16 11 1 -0.02 0.00 0.00 -0.17 0.07 0.12 0.34 -0.15 -0.25 12 1 0.11 0.35 0.21 0.06 0.18 0.11 -0.05 -0.13 -0.08 13 6 -0.02 0.02 -0.03 0.01 -0.02 0.03 -0.05 0.00 0.03 14 1 0.27 -0.07 0.19 -0.23 0.06 -0.16 0.18 -0.05 0.14 15 1 -0.06 -0.18 0.17 0.08 0.24 -0.23 0.05 0.18 -0.17 16 1 0.05 -0.01 -0.04 0.04 -0.02 -0.02 0.38 -0.14 -0.28 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84990 390.85068 390.85292 X 0.99632 -0.04480 -0.07311 Y 0.04210 0.99839 -0.03811 Z 0.07470 0.03490 0.99660 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61748 4.61747 4.61744 Zero-point vibrational energy 430812.0 (Joules/Mol) 102.96654 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 261.57 414.53 415.12 415.26 519.13 (Kelvin) 519.31 655.53 655.77 655.96 1058.85 1352.05 1352.35 1352.45 1548.90 1549.00 1549.24 1702.82 1702.89 1878.53 1878.58 1878.67 2092.92 2093.05 2093.14 2138.96 2139.00 2139.27 2160.56 2160.69 2175.40 2203.88 2203.98 2204.02 4441.83 4441.87 4441.92 4454.17 4587.45 4587.48 4587.54 4588.75 4588.82 4596.04 4596.06 4596.13 Zero-point correction= 0.164088 (Hartree/Particle) Thermal correction to Energy= 0.170740 Thermal correction to Enthalpy= 0.171684 Thermal correction to Gibbs Free Energy= 0.135150 Sum of electronic and zero-point Energies= -214.017185 Sum of electronic and thermal Energies= -214.010533 Sum of electronic and thermal Enthalpies= -214.009589 Sum of electronic and thermal Free Energies= -214.046123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.141 24.858 76.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.363 18.897 12.475 Vibration 1 0.630 1.865 2.310 Vibration 2 0.685 1.696 1.485 Vibration 3 0.685 1.695 1.483 Vibration 4 0.685 1.695 1.482 Vibration 5 0.735 1.553 1.119 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.684851D-62 -62.164404 -143.138829 Total V=0 0.204413D+14 13.310508 30.648576 Vib (Bot) 0.312304D-74 -74.505423 -171.555077 Vib (Bot) 1 0.110411D+01 0.043012 0.099038 Vib (Bot) 2 0.664420D+00 -0.177557 -0.408840 Vib (Bot) 3 0.663334D+00 -0.178268 -0.410477 Vib (Bot) 4 0.663074D+00 -0.178438 -0.410868 Vib (Bot) 5 0.507716D+00 -0.294379 -0.677832 Vib (Bot) 6 0.507502D+00 -0.294563 -0.678255 Vib (Bot) 7 0.374664D+00 -0.426358 -0.981725 Vib (Bot) 8 0.374476D+00 -0.426575 -0.982226 Vib (Bot) 9 0.374329D+00 -0.426747 -0.982620 Vib (V=0) 0.932155D+01 0.969488 2.232329 Vib (V=0) 1 0.171205D+01 0.233515 0.537689 Vib (V=0) 2 0.133154D+01 0.124353 0.286334 Vib (V=0) 3 0.133067D+01 0.124070 0.285682 Vib (V=0) 4 0.133046D+01 0.124003 0.285527 Vib (V=0) 5 0.121258D+01 0.083712 0.192754 Vib (V=0) 6 0.121243D+01 0.083657 0.192627 Vib (V=0) 7 0.112480D+01 0.051075 0.117604 Vib (V=0) 8 0.112469D+01 0.051031 0.117504 Vib (V=0) 9 0.112460D+01 0.050997 0.117425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874709D+05 4.941864 11.379061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006826 0.000004285 0.000001134 2 1 0.000001733 0.000000156 -0.000003441 3 1 -0.000001648 -0.000000823 0.000002633 4 1 0.000001661 -0.000000842 -0.000000684 5 6 -0.000001602 -0.000006759 -0.000005942 6 1 -0.000001522 -0.000001985 0.000002273 7 1 -0.000002962 0.000003048 -0.000000467 8 1 0.000004395 0.000000910 0.000001373 9 6 -0.000001271 -0.000003773 -0.000003825 10 1 -0.000001322 -0.000000261 0.000002552 11 1 -0.000001709 0.000001971 0.000002098 12 1 0.000000299 0.000001111 0.000000915 13 6 0.000003385 0.000000783 -0.000001236 14 1 -0.000002065 0.000000655 -0.000000728 15 1 -0.000001215 -0.000000021 -0.000000438 16 1 0.000000264 0.000000205 -0.000001987 17 7 0.000010405 0.000001340 0.000005769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010405 RMS 0.000002973 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 --- 0.00126 0.00336 0.00337 0.00337 0.01070 Eigenvalues --- 0.01071 0.01712 0.01713 0.01714 0.05295 Eigenvalues --- 0.06373 0.06374 0.06375 0.06859 0.06861 Eigenvalues --- 0.06862 0.07900 0.07901 0.10817 0.10818 Eigenvalues --- 0.10819 0.11206 0.11208 0.11208 0.13244 Eigenvalues --- 0.13245 0.19573 0.19575 0.19576 0.23927 Eigenvalues --- 0.42133 0.42137 0.42142 0.61868 0.67071 Eigenvalues --- 0.67072 0.67083 0.77899 0.77900 0.77902 Eigenvalues --- 0.90605 0.90608 0.90619 0.94095 0.94096 Angle between quadratic step and forces= 77.08 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000002 -0.000002 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.19573 -0.00001 0.00000 -0.00004 -0.00005 -2.19578 Y1 -0.79269 0.00000 0.00000 0.00004 0.00005 -0.79264 Z1 1.63906 0.00000 0.00000 -0.00002 -0.00002 1.63904 X2 -2.60479 0.00000 0.00000 -0.00007 -0.00007 -2.60486 Y2 0.71561 0.00000 0.00000 0.00009 0.00010 0.71571 Z2 2.98137 0.00000 0.00000 -0.00010 -0.00011 2.98126 X3 -3.83504 0.00000 0.00000 -0.00003 -0.00003 -3.83507 Y3 -1.13362 0.00000 0.00000 -0.00005 -0.00003 -1.13365 Z3 0.43885 0.00000 0.00000 -0.00001 -0.00002 0.43883 X4 -1.68771 0.00000 0.00000 -0.00001 -0.00003 -1.68774 Y4 -2.51618 0.00000 0.00000 0.00008 0.00008 -2.51610 Z4 2.64682 0.00000 0.00000 0.00004 0.00004 2.64685 X5 2.28536 0.00000 0.00000 0.00000 0.00000 2.28536 Y5 0.47866 -0.00001 0.00000 -0.00007 -0.00008 0.47858 Z5 1.63835 -0.00001 0.00000 0.00001 0.00002 1.63837 X6 2.75855 0.00000 0.00000 -0.00001 -0.00002 2.75853 Y6 -1.25480 0.00000 0.00000 -0.00012 -0.00013 -1.25493 Z6 2.64596 0.00000 0.00000 -0.00005 -0.00005 2.64591 X7 3.85906 0.00000 0.00000 -0.00004 -0.00004 3.85902 Y7 1.04949 0.00000 0.00000 0.00003 0.00001 1.04950 Z7 0.43764 0.00000 0.00000 0.00002 0.00003 0.43767 X8 1.84165 0.00000 0.00000 0.00008 0.00008 1.84173 Y8 1.97704 0.00000 0.00000 -0.00013 -0.00013 1.97691 Z8 2.98075 0.00000 0.00000 0.00011 0.00011 2.98086 X9 0.58769 0.00000 0.00000 0.00001 0.00000 0.58770 Y9 -2.07249 0.00000 0.00000 0.00001 0.00001 -2.07248 Z9 -1.86962 0.00000 0.00000 0.00001 0.00001 -1.86961 X10 -1.07329 0.00000 0.00000 -0.00012 -0.00012 -1.07341 Y10 -2.40342 0.00000 0.00000 -0.00024 -0.00024 -2.40366 Z10 -3.04252 0.00000 0.00000 0.00026 0.00026 -3.04226 X11 2.17453 0.00000 0.00000 -0.00023 -0.00022 2.17431 Y11 -1.48187 0.00000 0.00000 0.00021 0.00020 -1.48167 Z11 -3.04316 0.00000 0.00000 -0.00020 -0.00020 -3.04336 X12 1.07411 0.00000 0.00000 0.00038 0.00037 1.07448 Y12 -3.78610 0.00000 0.00000 0.00012 0.00012 -3.78598 Z12 -0.83474 0.00000 0.00000 0.00002 0.00002 -0.83472 X13 -0.67732 0.00000 0.00000 0.00003 0.00004 -0.67728 Y13 2.38653 0.00000 0.00000 0.00001 0.00001 2.38654 Z13 -1.40779 0.00000 0.00000 -0.00002 -0.00002 -1.40780 X14 -2.32848 0.00000 0.00000 0.00006 0.00007 -2.32841 Y14 2.02107 0.00000 0.00000 -0.00001 0.00000 2.02107 Z14 -2.58429 0.00000 0.00000 -0.00006 -0.00006 -2.58435 X15 -1.09800 0.00000 0.00000 -0.00006 -0.00004 -1.09804 Y15 3.87012 0.00000 0.00000 0.00000 0.00001 3.87012 Z15 -0.04175 0.00000 0.00000 -0.00003 -0.00003 -0.04179 X16 0.91936 0.00000 0.00000 0.00005 0.00006 0.91942 Y16 2.94254 0.00000 0.00000 0.00004 0.00003 2.94258 Z16 -2.58486 0.00000 0.00000 0.00001 0.00002 -2.58484 X17 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 Y17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z17 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.816576D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 13:04:12 2014.