Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86569/Gau-6417.inp" -scrdir="/home/scan-user-1/run/86569/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6418. 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 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6362668.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=-5,140=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; -------------- NMe4 Frequency -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.00002 0.00003 -0.00004 C -1.14431 0.67475 -0.7169 H -0.7762 1.58396 -1.1925 H -1.54018 -0.00693 -1.46989 H -1.91952 0.9206 0.009 C 1.08283 -0.34536 -0.9933 H 1.43446 0.57206 -1.46562 H 1.90344 -0.83179 -0.46567 H 0.67074 -1.01869 -1.74509 C 0.55748 0.93286 1.04756 H -0.23183 1.17694 1.75872 H 1.38168 0.43603 1.55971 H 0.91366 1.83971 0.55856 C -0.49604 -1.26223 0.66267 H -0.89617 -1.92832 -0.10197 H 0.33691 -1.74172 1.17721 H -1.27686 -1.00218 1.37759 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 0.000017 0.000029 -0.000039 2 6 0 -1.144309 0.674752 -0.716899 3 1 0 -0.776195 1.583962 -1.192499 4 1 0 -1.540184 -0.006928 -1.469890 5 1 0 -1.919521 0.920600 0.008997 6 6 0 1.082832 -0.345359 -0.993295 7 1 0 1.434461 0.572062 -1.465615 8 1 0 1.903435 -0.831792 -0.465668 9 1 0 0.670735 -1.018693 -1.745086 10 6 0 0.557477 0.932859 1.047557 11 1 0 -0.231831 1.176938 1.758724 12 1 0 1.381680 0.436025 1.559708 13 1 0 0.913656 1.839709 0.558556 14 6 0 -0.496038 -1.262231 0.662674 15 1 0 -0.896171 -1.928319 -0.101966 16 1 0 0.336908 -1.741715 1.177206 17 1 0 -1.276864 -1.002180 1.377585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509510 0.000000 3 H 2.129157 1.090122 0.000000 4 H 2.129021 1.090138 1.786493 0.000000 5 H 2.128887 1.090101 1.786291 1.786424 0.000000 6 C 1.509417 2.465193 2.686623 2.687358 3.409012 7 H 2.129029 2.687225 2.446535 3.030472 3.680374 8 H 2.128788 3.409037 3.680295 3.680676 4.232160 9 H 2.129048 2.686877 3.028658 2.446950 3.680637 10 C 1.509434 2.464954 2.687093 3.408947 2.685940 11 H 2.128877 2.685799 3.028484 3.679304 2.444494 12 H 2.128825 3.408893 3.680873 4.232252 3.679327 13 H 2.128659 2.686844 2.446875 3.680488 3.028806 14 C 1.509490 2.464829 3.408954 2.685862 2.686698 15 H 2.128865 2.686204 3.679643 2.444936 3.029174 16 H 2.129102 3.408951 4.232567 3.679684 3.680232 17 H 2.129013 2.686361 3.680235 3.027867 2.446043 6 7 8 9 10 6 C 0.000000 7 H 1.090133 0.000000 8 H 1.090136 1.786235 0.000000 9 H 1.090134 1.786584 1.786447 0.000000 10 C 2.464734 2.686133 2.686158 3.408847 0.000000 11 H 3.408715 3.679506 3.679983 4.232270 1.090110 12 H 2.686577 3.028840 2.445759 3.680124 1.090162 13 H 2.685402 2.444470 3.027477 3.679163 1.090120 14 C 2.464897 3.408969 2.686243 2.686630 2.465045 15 H 2.686388 3.680121 3.028604 2.445906 3.408935 16 H 2.686501 3.680039 2.445609 3.028860 2.686784 17 H 3.408908 4.232412 3.679798 3.680284 2.686652 11 12 13 14 15 11 H 0.000000 12 H 1.786611 0.000000 13 H 1.786563 1.786528 0.000000 14 C 2.687132 2.685995 3.408828 0.000000 15 H 3.680508 3.679659 4.231997 1.090162 0.000000 16 H 3.029878 2.445487 3.679941 1.090159 1.786501 17 H 2.446613 3.028111 3.680424 1.090144 1.786542 16 17 16 H 0.000000 17 H 1.786428 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 0.000017 0.000029 -0.000039 2 6 0 -1.144037 0.675363 -0.716759 3 1 0 -0.775697 1.584868 -1.191619 4 1 0 -1.539761 -0.005754 -1.470338 5 1 0 -1.919434 0.920780 0.009085 6 6 0 1.083085 -0.344773 -0.993223 7 1 0 1.434939 0.572943 -1.464803 8 1 0 1.903488 -0.831653 -0.465699 9 1 0 0.671139 -1.017543 -1.745602 10 6 0 0.557266 0.932075 1.048367 11 1 0 -0.232224 1.175735 1.759476 12 1 0 1.381273 0.434804 1.560409 13 1 0 0.913674 1.839231 0.560101 14 6 0 -0.496352 -1.262644 0.661652 15 1 0 -0.896329 -1.928160 -0.103567 16 1 0 0.336399 -1.742567 1.176090 17 1 0 -1.277358 -1.003015 1.376519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178996 4.6172942 4.6166173 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 213.0877733599 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -214.181259626 A.U. after 12 cycles NFock= 12 Conv=0.52D-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=43403637. 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 1.82D+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 2.12D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.58D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.10D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.38D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.30D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.35D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -10.41433 -10.41433 -10.41431 Alpha occ. eigenvalues -- -1.19643 -0.92558 -0.92556 -0.92552 -0.80747 Alpha occ. eigenvalues -- -0.69896 -0.69895 -0.69894 -0.62250 -0.62244 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58033 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13300 -0.06864 -0.06664 -0.06661 -0.06661 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02629 -0.01162 -0.01159 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00423 0.03885 0.03888 Alpha virt. eigenvalues -- 0.03890 0.29161 0.29166 0.29169 0.29677 Alpha virt. eigenvalues -- 0.29684 0.37131 0.44842 0.44846 0.44849 Alpha virt. eigenvalues -- 0.54825 0.54826 0.54828 0.62477 0.62481 Alpha virt. eigenvalues -- 0.62486 0.67843 0.67851 0.67861 0.67971 Alpha virt. eigenvalues -- 0.73005 0.73119 0.73122 0.73124 0.73827 Alpha virt. eigenvalues -- 0.73830 0.77916 0.77918 0.77922 1.03589 Alpha virt. eigenvalues -- 1.03592 1.27478 1.27495 1.27507 1.30280 Alpha virt. eigenvalues -- 1.30284 1.30285 1.58821 1.61874 1.61875 Alpha virt. eigenvalues -- 1.61880 1.63893 1.63911 1.69269 1.69275 Alpha virt. eigenvalues -- 1.69284 1.82226 1.82228 1.82232 1.83661 Alpha virt. eigenvalues -- 1.86859 1.86861 1.86866 1.90597 1.91318 Alpha virt. eigenvalues -- 1.91325 1.91331 1.92361 1.92374 2.10497 Alpha virt. eigenvalues -- 2.10502 2.10505 2.21814 2.21823 2.21828 Alpha virt. eigenvalues -- 2.40712 2.40733 2.44134 2.44141 2.44152 Alpha virt. eigenvalues -- 2.47242 2.47833 2.47846 2.47861 2.66408 Alpha virt. eigenvalues -- 2.66416 2.66421 2.71267 2.71271 2.75276 Alpha virt. eigenvalues -- 2.75278 2.75283 2.95991 3.03763 3.03766 Alpha virt. eigenvalues -- 3.03776 3.20525 3.20529 3.20538 3.23329 Alpha virt. eigenvalues -- 3.23333 3.23335 3.32453 3.32462 3.96322 Alpha virt. eigenvalues -- 4.31128 4.33164 4.33178 4.33187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780203 0.240686 -0.028826 -0.028831 -0.028840 0.240727 2 C 0.240686 4.928648 0.390125 0.390120 0.390131 -0.045888 3 H -0.028826 0.390125 0.499881 -0.023029 -0.023057 -0.002985 4 H -0.028831 0.390120 -0.023029 0.499887 -0.023039 -0.002983 5 H -0.028840 0.390131 -0.023057 -0.023039 0.499936 0.003860 6 C 0.240727 -0.045888 -0.002985 -0.002983 0.003860 4.928752 7 H -0.028832 -0.002990 0.003150 -0.000387 0.000010 0.390128 8 H -0.028846 0.003862 0.000011 0.000010 -0.000192 0.390119 9 H -0.028834 -0.002983 -0.000389 0.003147 0.000011 0.390121 10 C 0.240684 -0.045932 -0.002978 0.003861 -0.002997 -0.045962 11 H -0.028844 -0.002996 -0.000389 0.000011 0.003164 0.003863 12 H -0.028844 0.003863 0.000010 -0.000192 0.000011 -0.002987 13 H -0.028855 -0.002984 0.003149 0.000010 -0.000389 -0.002997 14 C 0.240693 -0.045921 0.003860 -0.002992 -0.002990 -0.045924 15 H -0.028847 -0.002995 0.000011 0.003159 -0.000388 -0.002989 16 H -0.028824 0.003861 -0.000192 0.000011 0.000010 -0.002991 17 H -0.028841 -0.002985 0.000010 -0.000390 0.003152 0.003862 7 8 9 10 11 12 1 N -0.028832 -0.028846 -0.028834 0.240684 -0.028844 -0.028844 2 C -0.002990 0.003862 -0.002983 -0.045932 -0.002996 0.003863 3 H 0.003150 0.000011 -0.000389 -0.002978 -0.000389 0.000010 4 H -0.000387 0.000010 0.003147 0.003861 0.000011 -0.000192 5 H 0.000010 -0.000192 0.000011 -0.002997 0.003164 0.000011 6 C 0.390128 0.390119 0.390121 -0.045962 0.003863 -0.002987 7 H 0.499859 -0.023058 -0.023018 -0.002996 0.000010 -0.000389 8 H -0.023058 0.499941 -0.023035 -0.002988 0.000010 0.003156 9 H -0.023018 -0.023035 0.499846 0.003862 -0.000192 0.000010 10 C -0.002996 -0.002988 0.003862 4.928677 0.390136 0.390125 11 H 0.000010 0.000010 -0.000192 0.390136 0.499873 -0.023027 12 H -0.000389 0.003156 0.000010 0.390125 -0.023027 0.499905 13 H 0.003165 -0.000391 0.000011 0.390138 -0.023033 -0.023037 14 C 0.003861 -0.002995 -0.002985 -0.045905 -0.002986 -0.002993 15 H 0.000010 -0.000389 0.003154 0.003862 0.000010 0.000011 16 H 0.000011 0.003157 -0.000389 -0.002992 -0.000387 0.003157 17 H -0.000192 0.000011 0.000010 -0.002984 0.003150 -0.000389 13 14 15 16 17 1 N -0.028855 0.240693 -0.028847 -0.028824 -0.028841 2 C -0.002984 -0.045921 -0.002995 0.003861 -0.002985 3 H 0.003149 0.003860 0.000011 -0.000192 0.000010 4 H 0.000010 -0.002992 0.003159 0.000011 -0.000390 5 H -0.000389 -0.002990 -0.000388 0.000010 0.003152 6 C -0.002997 -0.045924 -0.002989 -0.002991 0.003862 7 H 0.003165 0.003861 0.000010 0.000011 -0.000192 8 H -0.000391 -0.002995 -0.000389 0.003157 0.000011 9 H 0.000011 -0.002985 0.003154 -0.000389 0.000010 10 C 0.390138 -0.045905 0.003862 -0.002992 -0.002984 11 H -0.023033 -0.002986 0.000010 -0.000387 0.003150 12 H -0.023037 -0.002993 0.000011 0.003157 -0.000389 13 H 0.499920 0.003863 -0.000193 0.000010 0.000010 14 C 0.003863 4.928656 0.390118 0.390119 0.390123 15 H -0.000193 0.390118 0.499930 -0.023033 -0.023039 16 H 0.000010 0.390119 -0.023033 0.499897 -0.023045 17 H 0.000010 0.390123 -0.023039 -0.023045 0.499918 Mulliken charges: 1 1 N -0.396928 2 C -0.195622 3 H 0.181637 4 H 0.181627 5 H 0.181608 6 C -0.195726 7 H 0.181657 8 H 0.181619 9 H 0.181653 10 C -0.195611 11 H 0.181626 12 H 0.181611 13 H 0.181600 14 C -0.195602 15 H 0.181609 16 H 0.181621 17 H 0.181620 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396928 2 C 0.349250 6 C 0.349203 10 C 0.349227 14 C 0.349248 APT charges: 1 1 N -0.363300 2 C 0.190950 3 H 0.049995 4 H 0.049967 5 H 0.049948 6 C 0.190894 7 H 0.049947 8 H 0.049909 9 H 0.049974 10 C 0.191144 11 H 0.049954 12 H 0.049953 13 H 0.049973 14 C 0.190889 15 H 0.049922 16 H 0.049937 17 H 0.049944 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.363300 2 C 0.340860 6 C 0.340724 10 C 0.341024 14 C 0.340693 Electronic spatial extent (au): = 447.1317 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8356 YY= -25.8375 ZZ= -25.8390 XY= -0.0004 XZ= -0.0003 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0018 YY= -0.0001 ZZ= -0.0017 XY= -0.0004 XZ= -0.0003 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0646 YYY= -0.3517 ZZZ= 0.0353 XYY= -0.2629 XXY= 0.1746 XXZ= -0.6058 XZZ= 0.3268 YZZ= 0.1770 YYZ= 0.5663 XYZ= 0.6994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.2559 YYYY= -176.0868 ZZZZ= -179.6881 XXXY= -4.6944 XXXZ= -0.3673 YYYX= 4.3625 YYYZ= -2.7541 ZZZX= -0.5880 ZZZY= 3.3041 XXYY= -57.7533 XXZZ= -54.0979 YYZZ= -55.2252 XXYZ= -0.5578 YYXZ= 0.9515 ZZXY= 0.3262 N-N= 2.130877733599D+02 E-N=-9.116366352619D+02 KE= 2.120124182265D+02 Exact polarizability: 47.615 -0.001 47.613 0.000 -0.002 47.612 Approx polarizability: 63.535 -0.001 63.535 0.001 -0.002 63.534 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 --- -25.2366 -21.3482 -0.0008 -0.0005 0.0008 7.5619 Low frequencies --- 166.1749 275.9442 277.6476 Diagonal vibrational polarizability: 1.4041736 1.4040758 1.4077601 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 -- 166.1637 275.8581 277.6308 Red. masses -- 1.0079 1.0332 1.0331 Frc consts -- 0.0164 0.0463 0.0469 IR Inten -- 0.0000 0.0001 0.0001 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 0.00 0.02 0.02 -0.01 -0.01 0.01 3 1 0.06 -0.15 -0.24 0.00 0.05 0.06 -0.10 0.17 0.28 4 1 -0.19 -0.11 0.20 0.01 0.06 -0.02 0.20 0.11 -0.21 5 1 0.13 0.26 0.05 0.00 -0.01 0.02 -0.15 -0.31 -0.03 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 7 1 0.20 0.03 0.20 -0.28 -0.04 -0.29 0.20 0.02 0.20 8 1 -0.12 -0.26 -0.05 0.15 0.33 0.04 -0.15 -0.30 -0.08 9 1 -0.08 0.23 -0.16 0.07 -0.30 0.20 -0.12 0.24 -0.18 10 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.01 0.01 -0.02 11 1 0.07 -0.22 0.16 0.03 0.00 0.01 -0.04 0.21 -0.15 12 1 0.18 0.10 -0.19 0.01 -0.05 0.00 -0.14 -0.07 0.14 13 1 -0.25 0.12 0.03 0.05 -0.03 0.01 0.23 -0.10 -0.06 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 15 1 0.27 -0.12 -0.03 0.38 -0.17 -0.06 0.24 -0.11 0.00 16 1 -0.06 0.16 0.25 -0.10 0.21 0.34 -0.02 0.15 0.22 17 1 -0.20 -0.03 -0.21 -0.30 -0.05 -0.31 -0.14 -0.02 -0.15 4 5 6 A A A Frequencies -- 280.9704 358.7213 360.6613 Red. masses -- 1.0331 2.3362 2.3395 Frc consts -- 0.0481 0.1771 0.1793 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 -0.09 0.01 0.15 0.07 0.16 0.03 3 1 -0.06 0.19 0.29 -0.20 0.06 0.16 0.21 0.14 0.11 4 1 0.25 0.14 -0.26 -0.18 0.04 0.16 -0.02 0.28 -0.03 5 1 -0.15 -0.31 -0.08 0.01 -0.08 0.28 0.10 0.21 0.05 6 6 0.00 -0.03 0.01 0.10 -0.06 0.13 -0.07 -0.16 -0.02 7 1 0.00 -0.04 -0.02 0.20 -0.10 0.12 0.01 -0.26 -0.14 8 1 0.00 -0.01 0.02 0.00 -0.04 0.30 -0.10 -0.21 -0.02 9 1 0.00 -0.05 0.03 0.21 -0.11 0.12 -0.20 -0.19 0.08 10 6 0.01 0.00 -0.01 0.05 0.11 -0.12 -0.15 0.08 0.01 11 1 0.13 -0.33 0.24 0.10 0.21 -0.10 -0.26 0.01 -0.08 12 1 0.29 0.17 -0.31 0.10 0.20 -0.12 -0.14 0.20 0.12 13 1 -0.39 0.18 0.03 0.00 0.04 -0.29 -0.23 0.11 0.02 14 6 -0.02 0.02 0.01 -0.05 -0.06 -0.15 0.16 -0.08 -0.03 15 1 -0.06 0.03 0.03 -0.01 0.07 -0.29 0.21 -0.09 -0.05 16 1 -0.02 -0.01 0.00 -0.11 -0.16 -0.17 0.27 0.01 -0.12 17 1 0.01 0.04 0.03 -0.11 -0.15 -0.18 0.17 -0.24 0.04 7 8 9 A A A Frequencies -- 453.1122 455.5228 456.0045 Red. masses -- 2.3587 2.3627 2.3640 Frc consts -- 0.2853 0.2889 0.2896 IR Inten -- 0.2340 0.2417 0.2456 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.00 0.13 0.08 -0.12 -0.04 -0.11 -0.09 0.06 2 6 0.13 -0.11 0.00 0.09 0.01 0.14 0.07 0.09 -0.06 3 1 0.13 -0.15 -0.06 0.11 0.05 0.22 0.34 0.03 0.03 4 1 0.26 -0.21 0.02 -0.08 0.16 0.09 0.06 0.20 -0.16 5 1 0.02 -0.08 -0.13 0.20 0.00 0.26 0.00 0.24 -0.18 6 6 -0.12 0.02 -0.06 0.10 0.04 -0.13 -0.05 0.12 0.08 7 1 -0.22 0.03 -0.11 -0.03 0.15 -0.02 -0.16 0.24 0.22 8 1 0.00 -0.04 -0.30 0.18 0.08 -0.21 0.01 0.19 0.06 9 1 -0.33 0.07 0.01 0.14 0.10 -0.19 0.10 0.16 -0.03 10 6 0.04 0.16 0.07 -0.13 0.01 -0.08 0.05 0.00 -0.13 11 1 0.02 0.20 0.03 -0.26 -0.04 -0.20 0.18 0.18 -0.04 12 1 0.08 0.29 0.12 -0.11 0.21 0.09 0.12 0.06 -0.20 13 1 -0.04 0.11 -0.08 -0.24 0.03 -0.12 0.02 -0.10 -0.35 14 6 -0.08 -0.06 -0.08 -0.11 0.00 0.08 -0.01 -0.17 0.08 15 1 -0.05 0.14 -0.28 -0.21 -0.03 0.16 0.03 -0.19 0.08 16 1 -0.20 -0.25 -0.08 -0.22 -0.07 0.20 0.08 -0.08 0.02 17 1 -0.16 -0.13 -0.15 -0.09 0.26 0.01 0.01 -0.25 0.13 10 11 12 A A A Frequencies -- 735.8138 937.8809 938.8484 Red. masses -- 3.9866 2.6835 2.6867 Frc consts -- 1.2717 1.3907 1.3953 IR Inten -- 0.0001 22.0619 21.9652 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.15 0.00 0.18 -0.12 0.18 0.10 2 6 0.20 -0.12 0.12 -0.15 0.11 -0.07 0.09 -0.02 0.10 3 1 0.18 -0.12 0.12 -0.14 0.07 -0.15 0.04 -0.09 -0.06 4 1 0.19 -0.10 0.12 0.05 -0.08 -0.01 0.33 -0.20 0.14 5 1 0.19 -0.11 0.11 -0.23 0.08 -0.14 -0.14 0.02 -0.16 6 6 -0.19 0.06 0.17 0.05 0.00 0.04 0.14 -0.01 -0.14 7 1 -0.18 0.05 0.16 -0.11 0.00 -0.07 0.26 -0.11 -0.24 8 1 -0.18 0.06 0.16 0.21 -0.10 -0.31 0.01 -0.08 0.01 9 1 -0.17 0.06 0.17 -0.29 0.09 0.15 -0.01 -0.07 0.01 10 6 -0.10 -0.16 -0.18 -0.05 -0.14 -0.12 -0.09 -0.06 -0.09 11 1 -0.08 -0.15 -0.18 -0.10 -0.09 -0.20 0.13 0.06 0.12 12 1 -0.10 -0.15 -0.17 0.01 0.13 0.06 -0.10 -0.26 -0.29 13 1 -0.09 -0.16 -0.17 -0.16 -0.14 -0.19 0.06 -0.09 -0.03 14 6 0.09 0.22 -0.11 0.05 0.03 0.03 -0.06 -0.03 0.06 15 1 0.08 0.21 -0.10 0.05 0.31 -0.21 0.13 0.08 -0.12 16 1 0.07 0.21 -0.11 -0.16 -0.30 0.08 0.11 0.06 -0.13 17 1 0.09 0.20 -0.11 -0.08 0.00 -0.10 -0.11 -0.40 0.16 13 14 15 A A A Frequencies -- 939.4209 1073.9228 1074.3626 Red. masses -- 2.6832 1.1936 1.1939 Frc consts -- 1.3952 0.8110 0.8119 IR Inten -- 21.8884 0.0005 0.0016 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.15 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.03 -0.02 0.04 0.01 -0.06 0.03 0.02 -0.02 3 1 -0.34 0.13 -0.14 -0.26 0.15 -0.02 -0.20 0.09 -0.07 4 1 0.03 -0.12 0.13 -0.18 0.00 0.06 -0.02 -0.07 0.08 5 1 0.16 -0.21 0.16 0.24 -0.20 0.23 0.09 -0.13 0.10 6 6 -0.09 0.08 0.09 0.02 -0.06 0.04 0.04 0.04 0.03 7 1 0.15 -0.13 -0.14 -0.34 0.14 0.18 0.04 -0.09 -0.21 8 1 -0.19 -0.03 0.14 0.28 0.02 -0.29 0.06 -0.14 -0.16 9 1 -0.20 -0.01 0.23 -0.04 0.14 -0.11 -0.29 0.05 0.21 10 6 0.01 -0.01 -0.09 0.00 0.02 -0.01 -0.04 -0.04 0.05 11 1 -0.14 -0.26 -0.17 0.01 -0.05 0.02 0.15 0.30 0.16 12 1 -0.11 -0.13 -0.01 -0.05 -0.09 -0.05 0.13 0.10 -0.09 13 1 0.08 0.17 0.29 0.06 0.05 0.09 -0.07 -0.24 -0.34 14 6 -0.06 -0.20 0.09 -0.06 0.04 0.03 -0.02 -0.02 -0.06 15 1 -0.10 -0.14 0.06 0.18 0.03 -0.09 -0.11 -0.32 0.24 16 1 -0.08 -0.19 0.13 0.16 0.16 -0.21 0.08 0.25 0.03 17 1 -0.05 -0.01 0.03 -0.06 -0.37 0.17 0.14 0.18 0.04 16 17 18 A A A Frequencies -- 1076.2498 1181.1944 1182.5752 Red. masses -- 1.1942 1.3075 1.3067 Frc consts -- 0.8150 1.0748 1.0767 IR Inten -- 0.0019 0.0001 0.0003 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 0.07 0.04 -0.05 -0.01 0.07 -0.03 -0.07 -0.03 3 1 -0.21 0.02 -0.24 0.23 -0.15 0.01 0.20 -0.04 0.21 4 1 0.30 -0.26 0.19 0.18 0.00 -0.06 -0.23 0.21 -0.18 5 1 -0.18 -0.08 -0.13 -0.24 0.19 -0.20 0.12 0.10 0.07 6 6 -0.03 -0.02 -0.03 0.05 -0.02 0.06 0.02 0.08 0.00 7 1 -0.01 0.06 0.15 -0.18 0.02 -0.04 0.22 -0.12 -0.26 8 1 -0.06 0.11 0.14 0.22 -0.10 -0.27 -0.12 -0.12 0.04 9 1 0.23 -0.05 -0.15 -0.23 0.13 0.09 -0.18 -0.04 0.22 10 6 0.06 -0.05 0.01 0.03 0.05 -0.06 0.07 -0.05 0.00 11 1 -0.18 -0.06 -0.25 -0.09 -0.24 -0.10 -0.16 -0.08 -0.23 12 1 0.10 0.31 0.30 -0.13 -0.13 0.03 0.07 0.23 0.26 13 1 -0.21 -0.01 -0.11 0.09 0.21 0.28 -0.17 0.02 -0.05 14 6 -0.04 0.01 -0.02 -0.04 -0.02 -0.07 -0.07 0.04 0.03 15 1 0.04 -0.16 0.08 -0.07 -0.30 0.19 0.16 0.00 -0.06 16 1 0.13 0.23 -0.10 0.09 0.27 -0.01 0.14 0.16 -0.20 17 1 0.04 -0.10 0.11 0.13 0.11 0.07 -0.06 -0.31 0.16 19 20 21 A A A Frequencies -- 1304.4088 1305.8553 1306.2313 Red. masses -- 2.0666 2.0662 2.0679 Frc consts -- 2.0717 2.0759 2.0788 IR Inten -- 1.1001 1.0721 1.0863 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.08 0.20 0.21 -0.01 -0.06 -0.02 0.21 -0.08 2 6 -0.02 -0.05 -0.09 -0.09 -0.01 0.04 -0.01 -0.09 0.03 3 1 0.02 0.11 0.25 0.25 -0.16 0.00 0.18 -0.09 0.17 4 1 -0.28 0.11 -0.09 0.18 0.05 -0.15 -0.07 0.19 -0.19 5 1 0.26 0.04 0.18 -0.15 0.20 -0.10 0.03 0.23 -0.03 6 6 -0.04 -0.04 -0.08 -0.08 -0.01 0.01 0.01 -0.10 0.04 7 1 0.11 0.07 0.23 0.07 -0.01 0.12 -0.30 0.10 0.19 8 1 -0.10 0.20 0.22 -0.03 0.12 0.06 0.26 0.14 -0.14 9 1 0.23 -0.13 -0.15 0.18 -0.05 -0.10 0.01 0.20 -0.22 10 6 -0.02 -0.02 -0.07 -0.10 0.01 0.04 0.01 -0.09 0.05 11 1 0.03 -0.08 0.01 0.17 0.20 0.27 -0.05 0.24 -0.14 12 1 -0.08 -0.03 0.03 0.08 -0.05 -0.30 0.20 0.27 0.10 13 1 0.05 0.07 0.13 0.19 -0.20 -0.13 -0.22 -0.14 -0.21 14 6 -0.03 -0.04 -0.10 -0.10 0.02 0.02 0.02 -0.07 0.02 15 1 -0.12 -0.30 0.18 0.24 -0.10 -0.05 -0.11 0.07 -0.03 16 1 0.02 0.29 0.13 0.16 0.18 -0.24 -0.03 -0.06 0.10 17 1 0.23 0.19 0.10 0.00 -0.22 0.21 -0.02 0.15 -0.10 22 23 24 A A A Frequencies -- 1453.1485 1454.0198 1454.8474 Red. masses -- 1.1454 1.1457 1.1463 Frc consts -- 1.4250 1.4271 1.4295 IR Inten -- 5.0713 5.5571 5.0743 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 -0.03 -0.02 0.03 0.00 0.02 0.02 0.02 2 6 -0.01 0.00 0.00 -0.06 0.03 -0.04 0.04 -0.03 0.02 3 1 0.07 -0.02 0.02 0.37 -0.06 0.14 -0.26 0.05 -0.07 4 1 0.06 -0.03 0.00 0.26 -0.28 0.09 -0.20 0.21 -0.07 5 1 0.03 -0.01 0.04 0.22 -0.15 0.31 -0.14 0.13 -0.21 6 6 0.05 -0.02 -0.04 -0.04 0.01 0.04 -0.01 0.00 0.01 7 1 -0.25 0.21 0.20 0.19 -0.17 -0.16 0.07 -0.04 -0.02 8 1 -0.17 0.05 0.33 0.16 -0.01 -0.29 0.04 0.02 -0.05 9 1 -0.35 0.03 0.14 0.28 0.01 -0.15 0.08 0.00 -0.04 10 6 -0.01 0.00 0.00 0.01 0.01 0.02 0.03 0.06 0.06 11 1 0.01 0.03 0.01 -0.09 -0.07 -0.07 -0.31 -0.28 -0.22 12 1 0.02 0.03 -0.01 -0.01 -0.09 -0.05 -0.05 -0.39 -0.26 13 1 0.01 -0.01 0.00 -0.05 -0.04 -0.12 -0.11 -0.16 -0.43 14 6 0.02 0.07 -0.03 0.02 0.03 -0.02 0.01 0.02 -0.02 15 1 -0.08 -0.28 0.31 -0.08 -0.14 0.17 -0.03 -0.10 0.10 16 1 -0.27 -0.31 0.10 -0.15 -0.16 0.09 -0.08 -0.08 0.05 17 1 -0.04 -0.42 0.09 -0.02 -0.22 0.04 0.01 -0.12 0.04 25 26 27 A A A Frequencies -- 1484.9554 1485.5516 1486.3662 Red. masses -- 1.0442 1.0441 1.0437 Frc consts -- 1.3566 1.3575 1.3586 IR Inten -- 0.0329 0.0146 0.0141 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 -0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.02 3 1 0.17 0.05 0.18 -0.11 0.06 0.05 -0.12 0.21 0.32 4 1 -0.28 -0.12 0.26 0.14 -0.03 -0.06 0.05 -0.20 0.13 5 1 -0.19 -0.18 -0.16 0.09 0.19 0.04 0.04 0.30 -0.08 6 6 0.00 -0.03 0.02 -0.01 -0.02 0.00 0.02 0.01 0.02 7 1 0.02 -0.14 -0.21 0.19 -0.07 0.04 -0.29 -0.02 -0.27 8 1 0.03 0.22 0.18 0.13 0.26 0.04 -0.17 -0.21 0.11 9 1 -0.12 0.31 -0.21 -0.16 0.11 -0.03 0.14 0.13 -0.17 10 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.03 0.02 0.00 11 1 0.00 0.06 -0.03 0.19 -0.21 0.26 -0.07 -0.30 0.06 12 1 0.00 -0.03 -0.02 -0.25 -0.05 0.32 0.13 0.24 -0.01 13 1 -0.05 0.03 0.02 -0.08 -0.05 -0.20 0.38 -0.18 -0.07 14 6 -0.03 0.01 0.00 0.01 0.01 0.03 0.01 0.00 0.00 15 1 0.40 -0.17 -0.06 -0.01 -0.15 0.17 -0.08 0.02 0.02 16 1 -0.10 -0.24 -0.11 0.16 -0.13 -0.36 0.03 0.04 0.00 17 1 0.17 0.22 0.14 -0.24 0.10 -0.28 -0.05 -0.03 -0.05 28 29 30 A A A Frequencies -- 1500.4406 1500.8160 1512.9599 Red. masses -- 1.0353 1.0346 1.1774 Frc consts -- 1.3732 1.3730 1.5879 IR Inten -- 0.0519 0.0367 0.0131 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 -0.02 0.02 0.02 -0.01 0.05 -0.03 0.03 3 1 -0.11 0.19 0.28 0.17 0.00 0.10 -0.27 0.03 -0.11 4 1 0.02 -0.17 0.13 -0.27 -0.06 0.20 -0.19 0.22 -0.08 5 1 0.00 0.25 -0.10 -0.19 -0.20 -0.14 -0.15 0.10 -0.22 6 6 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 0.01 0.04 7 1 -0.01 0.11 0.19 0.28 -0.02 0.18 0.17 -0.17 -0.16 8 1 -0.01 -0.20 -0.20 0.18 0.25 -0.06 0.12 -0.01 -0.23 9 1 0.13 -0.28 0.18 -0.17 -0.03 0.10 0.25 0.02 -0.13 10 6 0.01 -0.02 0.01 -0.02 0.00 0.01 -0.02 -0.04 -0.05 11 1 -0.07 0.28 -0.17 -0.14 -0.08 -0.11 0.21 0.14 0.16 12 1 0.08 -0.08 -0.19 0.21 0.20 -0.16 0.01 0.25 0.18 13 1 -0.13 0.13 0.18 0.29 -0.08 0.09 0.08 0.08 0.25 14 6 -0.01 0.02 0.02 0.02 0.00 0.01 0.02 0.05 -0.03 15 1 0.15 -0.21 0.12 -0.29 0.05 0.12 -0.06 -0.16 0.19 16 1 0.05 -0.22 -0.29 0.14 0.13 -0.07 -0.19 -0.18 0.10 17 1 -0.09 0.15 -0.14 -0.23 -0.13 -0.21 0.00 -0.28 0.08 31 32 33 A A A Frequencies -- 1530.3863 1531.2300 1531.4489 Red. masses -- 1.0583 1.0583 1.0581 Frc consts -- 1.4604 1.4620 1.4621 IR Inten -- 53.4346 53.4412 53.4166 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.04 0.03 -0.04 -0.04 -0.01 0.03 -0.01 -0.04 2 6 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.02 3 1 -0.11 0.02 -0.04 -0.25 0.12 0.07 0.02 0.19 0.36 4 1 0.11 0.02 -0.08 0.29 -0.08 -0.10 -0.09 -0.25 0.26 5 1 0.07 0.11 0.05 0.18 0.34 0.08 -0.12 0.16 -0.20 6 6 0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 7 1 -0.05 -0.15 -0.30 0.32 -0.07 0.11 0.06 0.01 0.07 8 1 -0.06 0.13 0.24 0.20 0.33 -0.01 0.04 0.05 -0.03 9 1 -0.05 0.31 -0.25 -0.26 0.07 0.06 -0.05 -0.03 0.06 10 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 11 1 -0.07 0.36 -0.20 -0.11 0.00 -0.11 0.17 0.11 0.14 12 1 0.05 -0.17 -0.23 0.15 0.11 -0.14 -0.22 -0.20 0.17 13 1 -0.20 0.18 0.22 0.16 -0.01 0.10 -0.30 0.08 -0.09 14 6 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 15 1 -0.26 0.05 0.10 0.16 0.07 -0.15 -0.20 0.22 -0.10 16 1 0.13 0.15 -0.06 -0.14 -0.02 0.18 -0.04 0.23 0.28 17 1 -0.19 -0.12 -0.18 0.21 0.02 0.21 0.05 -0.23 0.13 34 35 36 A A A Frequencies -- 3087.1875 3087.7540 3088.6583 Red. masses -- 1.0304 1.0304 1.0304 Frc consts -- 5.7859 5.7882 5.7915 IR Inten -- 1.0661 1.0680 1.0690 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 0.00 -0.01 0.03 -0.02 0.02 3 1 0.00 0.00 0.00 -0.06 -0.14 0.07 0.16 0.38 -0.20 4 1 0.00 0.01 0.01 0.06 0.11 0.12 -0.16 -0.29 -0.31 5 1 0.01 0.00 -0.01 0.12 -0.04 -0.11 -0.32 0.10 0.31 6 6 0.02 -0.01 -0.02 -0.02 0.00 0.02 0.00 0.00 -0.01 7 1 -0.12 -0.34 0.17 0.10 0.26 -0.13 -0.03 -0.07 0.04 8 1 -0.31 0.18 -0.21 0.22 -0.13 0.15 -0.06 0.03 -0.04 9 1 0.16 0.25 0.27 -0.11 -0.18 -0.20 0.04 0.06 0.06 10 6 0.00 0.00 0.00 0.01 0.02 0.02 0.01 0.02 0.02 11 1 0.00 0.00 0.00 0.26 -0.07 -0.23 0.25 -0.07 -0.22 12 1 0.01 0.00 0.00 -0.27 0.17 -0.17 -0.25 0.16 -0.15 13 1 0.00 0.01 -0.01 -0.11 -0.29 0.16 -0.11 -0.28 0.16 14 6 0.01 0.03 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 15 1 -0.15 -0.25 -0.30 -0.11 -0.17 -0.21 0.03 0.04 0.05 16 1 0.32 -0.18 0.19 0.23 -0.13 0.14 -0.04 0.02 -0.03 17 1 -0.29 0.10 0.26 -0.22 0.08 0.20 0.05 -0.02 -0.04 37 38 39 A A A Frequencies -- 3096.8795 3188.1925 3188.7639 Red. masses -- 1.0326 1.1091 1.1089 Frc consts -- 5.8350 6.6424 6.6433 IR Inten -- 0.0045 0.0056 0.0025 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 -0.01 0.00 0.02 0.00 -0.01 -0.01 3 1 0.11 0.26 -0.13 0.05 0.12 -0.06 0.02 0.04 -0.02 4 1 -0.11 -0.20 -0.22 -0.03 -0.05 -0.05 0.06 0.10 0.11 5 1 -0.22 0.07 0.21 0.16 -0.05 -0.15 -0.08 0.02 0.07 6 6 -0.02 0.01 0.01 -0.04 0.04 -0.06 -0.02 -0.04 -0.01 7 1 0.08 0.23 -0.11 -0.13 -0.32 0.16 0.09 0.26 -0.13 8 1 0.20 -0.12 0.13 0.48 -0.29 0.32 0.03 -0.03 0.02 9 1 -0.10 -0.16 -0.18 0.10 0.18 0.18 0.14 0.22 0.24 10 6 -0.01 -0.02 -0.02 0.01 -0.02 0.01 0.02 0.03 -0.03 11 1 -0.22 0.07 0.19 -0.02 0.00 0.02 -0.17 0.05 0.15 12 1 0.23 -0.14 0.14 -0.13 0.08 -0.08 0.10 -0.06 0.05 13 1 0.10 0.25 -0.14 0.05 0.12 -0.07 -0.11 -0.30 0.16 14 6 0.01 0.02 -0.01 0.04 -0.01 0.01 0.01 0.03 0.06 15 1 -0.10 -0.16 -0.19 -0.05 -0.10 -0.12 -0.22 -0.35 -0.42 16 1 0.21 -0.12 0.13 -0.30 0.17 -0.18 -0.15 0.09 -0.08 17 1 -0.19 0.07 0.17 -0.16 0.06 0.15 0.29 -0.10 -0.25 40 41 42 A A A Frequencies -- 3189.0832 3189.7864 3190.3662 Red. masses -- 1.1089 1.1099 1.1099 Frc consts -- 6.6446 6.6535 6.6559 IR Inten -- 0.0069 0.0019 0.0026 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 -0.03 -0.01 -0.01 0.04 0.05 -0.04 -0.04 0.03 3 1 0.09 0.20 -0.11 -0.02 -0.03 0.03 0.19 0.45 -0.23 4 1 0.10 0.18 0.20 -0.17 -0.31 -0.33 0.06 0.11 0.13 5 1 -0.03 0.01 0.03 0.31 -0.09 -0.30 0.24 -0.09 -0.24 6 6 0.02 0.01 0.02 -0.01 -0.05 0.00 0.02 0.03 0.01 7 1 -0.02 -0.06 0.03 0.12 0.33 -0.16 -0.08 -0.21 0.11 8 1 -0.13 0.08 -0.09 -0.08 0.04 -0.06 -0.02 0.02 -0.02 9 1 -0.10 -0.16 -0.17 0.11 0.16 0.19 -0.12 -0.18 -0.20 10 6 -0.05 0.04 -0.01 0.01 0.03 -0.03 0.04 0.01 -0.03 11 1 0.24 -0.06 -0.22 -0.11 0.04 0.09 -0.33 0.10 0.29 12 1 0.39 -0.24 0.24 0.13 -0.08 0.07 -0.06 0.05 -0.05 13 1 -0.07 -0.15 0.09 -0.10 -0.26 0.15 -0.11 -0.29 0.16 14 6 0.05 -0.02 0.00 0.02 -0.02 -0.03 -0.02 0.00 -0.01 15 1 -0.03 -0.06 -0.07 0.09 0.14 0.17 0.03 0.05 0.06 16 1 -0.35 0.20 -0.22 -0.08 0.04 -0.05 0.15 -0.08 0.09 17 1 -0.26 0.09 0.24 -0.24 0.09 0.22 0.07 -0.03 -0.07 43 44 45 A A A Frequencies -- 3194.6907 3195.3056 3195.6509 Red. masses -- 1.1088 1.1088 1.1087 Frc consts -- 6.6674 6.6698 6.6711 IR Inten -- 0.7901 0.7925 0.7932 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 0.02 -0.01 -0.05 -0.03 -0.04 -0.02 0.04 3 1 0.01 0.04 -0.02 0.10 0.24 -0.14 0.15 0.37 -0.19 4 1 -0.07 -0.12 -0.13 0.18 0.31 0.34 0.00 0.01 0.02 5 1 0.15 -0.05 -0.15 -0.15 0.04 0.14 0.30 -0.10 -0.29 6 6 0.03 -0.01 0.04 -0.02 -0.05 0.00 -0.01 -0.02 0.00 7 1 0.05 0.11 -0.05 0.12 0.32 -0.16 0.07 0.18 -0.09 8 1 -0.32 0.19 -0.21 -0.06 0.02 -0.03 0.00 -0.01 0.00 9 1 -0.12 -0.20 -0.21 0.13 0.20 0.23 0.08 0.12 0.13 10 6 0.02 -0.04 0.02 0.03 -0.03 0.01 -0.05 -0.01 0.03 11 1 -0.07 0.01 0.07 -0.12 0.03 0.11 0.36 -0.11 -0.32 12 1 -0.33 0.20 -0.20 -0.24 0.15 -0.15 0.11 -0.07 0.07 13 1 0.11 0.26 -0.15 0.06 0.15 -0.08 0.11 0.29 -0.16 14 6 0.04 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.02 0.01 15 1 -0.13 -0.23 -0.26 0.10 0.16 0.19 -0.03 -0.03 -0.04 16 1 -0.31 0.18 -0.19 -0.05 0.03 -0.04 0.17 -0.09 0.11 17 1 -0.01 0.01 0.02 -0.24 0.08 0.21 0.22 -0.07 -0.20 ------------------- - 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 -- 390.81430 390.86554 390.92285 X 0.99947 -0.03039 -0.01136 Y 0.03000 0.99900 -0.03319 Z 0.01236 0.03283 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22159 0.22156 Rotational constants (GHZ): 4.61790 4.61729 4.61662 Zero-point vibrational energy 430415.8 (Joules/Mol) 102.87184 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.07 396.90 399.45 404.25 516.12 (Kelvin) 518.91 651.93 655.39 656.09 1058.67 1349.40 1350.79 1351.62 1545.13 1545.77 1548.48 1699.47 1701.46 1876.75 1878.83 1879.37 2090.75 2092.01 2093.20 2136.52 2137.37 2138.55 2158.80 2159.34 2176.81 2201.88 2203.10 2203.41 4441.77 4442.58 4443.88 4455.71 4587.09 4587.91 4588.37 4589.39 4590.22 4596.44 4597.33 4597.82 Zero-point correction= 0.163937 (Hartree/Particle) Thermal correction to Energy= 0.170661 Thermal correction to Enthalpy= 0.171606 Thermal correction to Gibbs Free Energy= 0.134892 Sum of electronic and zero-point Energies= -214.017323 Sum of electronic and thermal Energies= -214.010598 Sum of electronic and thermal Enthalpies= -214.009654 Sum of electronic and thermal Free Energies= -214.046367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.092 24.959 77.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.314 18.998 12.852 Vibration 1 0.624 1.884 2.478 Vibration 2 0.678 1.718 1.559 Vibration 3 0.679 1.715 1.548 Vibration 4 0.681 1.709 1.528 Vibration 5 0.734 1.557 1.128 Vibration 6 0.735 1.553 1.119 Vibration 7 0.812 1.354 0.786 Vibration 8 0.814 1.349 0.779 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.899602D-62 -62.045950 -142.866079 Total V=0 0.228845D+14 13.359542 30.761482 Vib (Bot) 0.410208D-74 -74.386996 -171.282389 Vib (Bot) 1 0.121432D+01 0.084333 0.194183 Vib (Bot) 2 0.698473D+00 -0.155850 -0.358859 Vib (Bot) 3 0.693372D+00 -0.159034 -0.366189 Vib (Bot) 4 0.683927D+00 -0.164990 -0.379904 Vib (Bot) 5 0.511390D+00 -0.291248 -0.670622 Vib (Bot) 6 0.507983D+00 -0.294151 -0.677307 Vib (Bot) 7 0.377508D+00 -0.423074 -0.974164 Vib (Bot) 8 0.374770D+00 -0.426235 -0.981442 Vib (Bot) 9 0.374226D+00 -0.426866 -0.982894 Vib (V=0) 0.104351D+02 1.018495 2.345172 Vib (V=0) 1 0.181323D+01 0.258453 0.595109 Vib (V=0) 2 0.135899D+01 0.133216 0.306742 Vib (V=0) 3 0.135485D+01 0.131890 0.303689 Vib (V=0) 4 0.134721D+01 0.129434 0.298032 Vib (V=0) 5 0.121521D+01 0.084650 0.194914 Vib (V=0) 6 0.121277D+01 0.083780 0.192910 Vib (V=0) 7 0.112651D+01 0.051734 0.119123 Vib (V=0) 8 0.112486D+01 0.051099 0.117661 Vib (V=0) 9 0.112454D+01 0.050973 0.117371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874764D+05 4.941891 11.379124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000077963 0.000030584 0.000044947 2 6 -0.000020937 0.000009458 -0.000010472 3 1 0.000075648 -0.000008872 -0.000035042 4 1 0.000042783 -0.000027520 -0.000012485 5 1 0.000005943 -0.000048942 0.000069986 6 6 0.000018622 -0.000043784 0.000052559 7 1 -0.000030134 0.000087153 -0.000044746 8 1 0.000021344 -0.000055154 0.000030342 9 1 -0.000071082 0.000001293 -0.000048186 10 6 -0.000009907 -0.000050574 -0.000079186 11 1 -0.000020902 -0.000006515 0.000044201 12 1 0.000004007 0.000025624 0.000035640 13 1 0.000028795 0.000057548 -0.000003985 14 6 -0.000029509 -0.000062374 0.000018362 15 1 0.000013582 -0.000002721 -0.000035886 16 1 0.000042232 -0.000000826 -0.000025547 17 1 0.000007477 0.000095622 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095622 RMS 0.000041955 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 --- 0.00105 0.00310 0.00313 0.00321 0.01055 Eigenvalues --- 0.01068 0.01693 0.01710 0.01714 0.05285 Eigenvalues --- 0.06346 0.06352 0.06369 0.06824 0.06845 Eigenvalues --- 0.06847 0.07880 0.07893 0.10799 0.10810 Eigenvalues --- 0.10812 0.11186 0.11192 0.11198 0.13233 Eigenvalues --- 0.13241 0.19576 0.19592 0.19616 0.23950 Eigenvalues --- 0.42051 0.42108 0.42119 0.62016 0.67095 Eigenvalues --- 0.67129 0.67155 0.77912 0.77931 0.77939 Eigenvalues --- 0.90573 0.90645 0.90660 0.94110 0.94138 Angle between quadratic step and forces= 72.01 degrees. Linear search not attempted -- first point. TrRot= 0.000016 -0.000019 0.000037 0.000010 -0.000013 0.000010 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00003 -0.00008 0.00000 0.00020 0.00022 0.00025 Y1 0.00005 0.00003 0.00000 -0.00001 -0.00003 0.00003 Z1 -0.00007 0.00004 0.00000 0.00034 0.00037 0.00030 X2 -2.16243 -0.00002 0.00000 0.00055 0.00056 -2.16187 Y2 1.27510 0.00001 0.00000 -0.00070 -0.00076 1.27434 Z2 -1.35474 -0.00001 0.00000 -0.00047 -0.00046 -1.35520 X3 -1.46680 0.00008 0.00000 0.00137 0.00136 -1.46544 Y3 2.99325 -0.00001 0.00000 -0.00111 -0.00115 2.99210 Z3 -2.25350 -0.00004 0.00000 -0.00081 -0.00079 -2.25428 X4 -2.91053 0.00004 0.00000 0.00202 0.00207 -2.90846 Y4 -0.01309 -0.00003 0.00000 -0.00141 -0.00149 -0.01458 Z4 -2.77769 -0.00001 0.00000 -0.00063 -0.00063 -2.77832 X5 -3.62737 0.00001 0.00000 0.00013 0.00011 -3.62726 Y5 1.73968 -0.00005 0.00000 -0.00141 -0.00150 1.73818 Z5 0.01700 0.00007 0.00000 -0.00058 -0.00059 0.01641 X6 2.04626 0.00002 0.00000 -0.00026 -0.00021 2.04605 Y6 -0.65263 -0.00004 0.00000 -0.00012 -0.00010 -0.65274 Z6 -1.87706 0.00005 0.00000 -0.00013 -0.00006 -1.87712 X7 2.71074 -0.00003 0.00000 0.00204 0.00207 2.71281 Y7 1.08104 0.00009 0.00000 0.00082 0.00085 1.08189 Z7 -2.76961 -0.00004 0.00000 0.00286 0.00294 -2.76668 X8 3.59697 0.00002 0.00000 -0.00202 -0.00196 3.59501 Y8 -1.57186 -0.00006 0.00000 -0.00506 -0.00501 -1.57687 Z8 -0.87998 0.00003 0.00000 -0.00169 -0.00160 -0.88159 X9 1.26751 -0.00007 0.00000 -0.00306 -0.00296 1.26454 Y9 -1.92505 0.00000 0.00000 0.00431 0.00431 -1.92074 Z9 -3.29773 -0.00005 0.00000 -0.00281 -0.00276 -3.30049 X10 1.05348 -0.00001 0.00000 -0.00050 -0.00055 1.05293 Y10 1.76285 -0.00005 0.00000 0.00047 0.00047 1.76332 Z10 1.97960 -0.00008 0.00000 0.00012 0.00017 1.97977 X11 -0.43810 -0.00002 0.00000 -0.00053 -0.00061 -0.43870 Y11 2.22409 -0.00001 0.00000 -0.00113 -0.00116 2.22293 Z11 3.32351 0.00004 0.00000 0.00085 0.00088 3.32439 X12 2.61100 0.00000 0.00000 0.00043 0.00039 2.61138 Y12 0.82397 0.00003 0.00000 0.00193 0.00196 0.82593 Z12 2.94742 0.00004 0.00000 0.00015 0.00022 2.94764 X13 1.72656 0.00003 0.00000 -0.00197 -0.00204 1.72452 Y13 3.47655 0.00006 0.00000 0.00149 0.00151 3.47805 Z13 1.05552 0.00000 0.00000 0.00060 0.00066 1.05617 X14 -0.93738 -0.00003 0.00000 0.00017 0.00022 -0.93716 Y14 -2.38527 -0.00006 0.00000 0.00013 0.00010 -2.38517 Z14 1.25227 0.00002 0.00000 0.00053 0.00056 1.25283 X15 -1.69352 0.00001 0.00000 -0.00146 -0.00137 -1.69489 Y15 -3.64399 0.00000 0.00000 0.00091 0.00086 -3.64313 Z15 -0.19269 -0.00004 0.00000 0.00063 0.00065 -0.19204 X16 0.63666 0.00004 0.00000 0.00088 0.00093 0.63760 Y16 -3.29136 0.00000 0.00000 -0.00066 -0.00066 -3.29203 Z16 2.22460 -0.00003 0.00000 -0.00127 -0.00122 2.22338 X17 -2.41292 0.00001 0.00000 0.00177 0.00178 -2.41114 Y17 -1.89385 0.00010 0.00000 0.00187 0.00180 -1.89204 Z17 2.60326 0.00000 0.00000 0.00168 0.00169 2.60494 Item Value Threshold Converged? 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out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 8 minutes 45.1 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 13:39:23 2014.