Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89321/Gau-6565.inp" -scrdir="/home/scan-user-1/run/89321/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6566. 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 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6643838.cx1b/rwf -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- [n(ch3)4]+ frequency analysis ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00013 -0.00002 0.00012 C 0.29842 -1.47146 0.15544 H 1.3583 -1.63877 -0.03697 H 0.05063 -1.77645 1.1723 H -0.30416 -2.03129 -0.56001 C -1.46594 0.24673 0.2631 H -1.70117 -0.07245 1.27861 H -1.6706 1.31144 0.1494 H -2.05471 -0.3255 -0.45411 C 0.828 0.78818 0.9857 H 1.88372 0.60301 0.78671 H 0.60545 1.84854 0.86517 H 0.57615 0.46571 1.99612 C 0.33958 0.4366 -1.40432 H -0.26246 -0.13866 -2.10789 H 0.12006 1.49952 -1.50624 H 1.39941 0.25483 -1.58344 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 -0.000134 -0.000023 0.000119 2 6 0 0.298416 -1.471463 0.155442 3 1 0 1.358303 -1.638771 -0.036968 4 1 0 0.050625 -1.776447 1.172299 5 1 0 -0.304162 -2.031291 -0.560010 6 6 0 -1.465940 0.246728 0.263097 7 1 0 -1.701167 -0.072447 1.278611 8 1 0 -1.670603 1.311437 0.149398 9 1 0 -2.054715 -0.325497 -0.454108 10 6 0 0.827995 0.788176 0.985701 11 1 0 1.883723 0.603013 0.786714 12 1 0 0.605453 1.848544 0.865173 13 1 0 0.576147 0.465713 1.996121 14 6 0 0.339583 0.436596 -1.404322 15 1 0 -0.262459 -0.138658 -2.107890 16 1 0 0.120060 1.499517 -1.506235 17 1 0 1.399409 0.254830 -1.583444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509435 0.000000 3 H 2.128901 1.090126 0.000000 4 H 2.128912 1.090144 1.786422 0.000000 5 H 2.128903 1.090128 1.786459 1.786537 0.000000 6 C 1.509513 2.465101 3.409031 2.686979 2.686374 7 H 2.129155 2.686464 3.680282 2.446159 3.028072 8 H 2.129009 3.409047 4.232343 3.680215 3.680252 9 H 2.129215 2.687381 3.680677 3.030332 2.446504 10 C 1.509446 2.464904 2.686475 2.686338 3.408870 11 H 2.128685 2.686104 2.445427 3.028325 3.679683 12 H 2.128909 3.408876 3.679947 3.680044 4.232218 13 H 2.129092 2.686612 3.028873 2.445841 3.680187 14 C 1.509470 2.464802 2.686000 3.408817 2.686585 15 H 2.128787 2.685819 3.027528 3.679676 2.445349 16 H 2.128889 3.408769 3.679788 4.232175 3.679934 17 H 2.128695 2.686261 2.445200 3.679596 3.029178 6 7 8 9 10 6 C 0.000000 7 H 1.090171 0.000000 8 H 1.090147 1.786391 0.000000 9 H 1.090175 1.786434 1.786425 0.000000 10 C 2.465251 2.687588 2.686298 3.409301 0.000000 11 H 3.409011 3.680984 3.679846 4.232383 1.090157 12 H 2.686816 3.030121 2.445659 3.680143 1.090152 13 H 2.687275 2.447569 3.028782 3.681178 1.090119 14 C 2.465005 3.409093 2.687050 2.686327 2.464623 15 H 2.686721 3.680034 3.030016 2.445830 3.408580 16 H 2.686152 3.680123 2.446011 3.027754 2.686433 17 H 3.408813 4.232262 3.680236 3.680102 2.685420 11 12 13 14 15 11 H 0.000000 12 H 1.786471 0.000000 13 H 1.786413 1.786652 0.000000 14 C 2.685647 2.686055 3.408786 0.000000 15 H 3.678982 3.679857 4.232190 1.090128 0.000000 16 H 3.028505 2.445609 3.680117 1.090127 1.786596 17 H 2.444062 3.027543 3.679065 1.090117 1.786528 16 17 16 H 0.000000 17 H 1.786600 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 -0.000134 0.000023 -0.000119 2 6 0 0.297446 1.471659 -0.155442 3 1 0 1.357223 1.639666 0.036968 4 1 0 0.049454 1.776480 -1.172299 5 1 0 -0.305500 2.031090 0.560010 6 6 0 -1.465777 -0.247694 -0.263097 7 1 0 -1.701214 0.071326 -1.278611 8 1 0 -1.669738 -1.312537 -0.149398 9 1 0 -2.054929 0.324143 0.454108 10 6 0 0.828514 -0.787630 -0.985701 11 1 0 1.884120 -0.601771 -0.786714 12 1 0 0.606671 -1.848145 -0.865173 13 1 0 0.576454 -0.465333 -1.996121 14 6 0 0.339871 -0.436372 1.404322 15 1 0 -0.262550 0.138485 2.107890 16 1 0 0.121048 -1.499437 1.506235 17 1 0 1.399577 -0.253908 1.583444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180041 4.6172165 4.6165933 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 213.0876187802 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=43473790. 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) = -214.181273025 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 2.01D+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 1.86D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.59D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.84D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.30D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.30D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.89D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-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 -- -14.64879 -10.41434 -10.41434 -10.41433 -10.41432 Alpha occ. eigenvalues -- -1.19642 -0.92557 -0.92556 -0.92553 -0.80746 Alpha occ. eigenvalues -- -0.69898 -0.69895 -0.69892 -0.62248 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58035 -0.57937 -0.57934 Alpha occ. eigenvalues -- -0.57930 Alpha virt. eigenvalues -- -0.13302 -0.06864 -0.06666 -0.06661 -0.06660 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02630 -0.01161 -0.01160 Alpha virt. eigenvalues -- -0.00427 -0.00426 -0.00424 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03890 0.29162 0.29164 0.29166 0.29679 Alpha virt. eigenvalues -- 0.29680 0.37130 0.44842 0.44843 0.44845 Alpha virt. eigenvalues -- 0.54822 0.54825 0.54829 0.62474 0.62478 Alpha virt. eigenvalues -- 0.62487 0.67846 0.67851 0.67859 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73117 0.73119 0.73122 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77913 0.77919 0.77922 1.03589 Alpha virt. eigenvalues -- 1.03591 1.27471 1.27496 1.27513 1.30282 Alpha virt. eigenvalues -- 1.30284 1.30285 1.58818 1.61874 1.61878 Alpha virt. eigenvalues -- 1.61878 1.63902 1.63905 1.69264 1.69274 Alpha virt. eigenvalues -- 1.69286 1.82224 1.82228 1.82231 1.83660 Alpha virt. eigenvalues -- 1.86849 1.86857 1.86871 1.90597 1.91317 Alpha virt. eigenvalues -- 1.91322 1.91329 1.92361 1.92368 2.10494 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21814 2.21821 2.21833 Alpha virt. eigenvalues -- 2.40722 2.40725 2.44137 2.44143 2.44145 Alpha virt. eigenvalues -- 2.47238 2.47830 2.47844 2.47857 2.66409 Alpha virt. eigenvalues -- 2.66412 2.66418 2.71267 2.71270 2.75271 Alpha virt. eigenvalues -- 2.75277 2.75284 2.95990 3.03756 3.03769 Alpha virt. eigenvalues -- 3.03777 3.20525 3.20530 3.20532 3.23326 Alpha virt. eigenvalues -- 3.23330 3.23337 3.32451 3.32457 3.96318 Alpha virt. eigenvalues -- 4.31128 4.33170 4.33174 4.33180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780389 0.240680 -0.028839 -0.028838 -0.028840 0.240694 2 C 0.240680 4.928653 0.390131 0.390123 0.390130 -0.045902 3 H -0.028839 0.390131 0.499915 -0.023043 -0.023041 0.003861 4 H -0.028838 0.390123 -0.023043 0.499890 -0.023029 -0.002991 5 H -0.028840 0.390130 -0.023041 -0.023029 0.499887 -0.002982 6 C 0.240694 -0.045902 0.003861 -0.002991 -0.002982 4.928669 7 H -0.028823 -0.002984 0.000011 0.003154 -0.000390 0.390111 8 H -0.028830 0.003860 -0.000192 0.000010 0.000011 0.390117 9 H -0.028816 -0.002988 0.000010 -0.000387 0.003150 0.390117 10 C 0.240678 -0.045920 -0.002992 -0.002988 0.003862 -0.045887 11 H -0.028853 -0.002991 0.003157 -0.000390 0.000010 0.003862 12 H -0.028841 0.003862 0.000010 0.000010 -0.000192 -0.002993 13 H -0.028828 -0.002987 -0.000389 0.003156 0.000010 -0.002976 14 C 0.240665 -0.045932 -0.002991 0.003863 -0.002995 -0.045913 15 H -0.028851 -0.002988 -0.000390 0.000011 0.003158 -0.002991 16 H -0.028844 0.003863 0.000011 -0.000192 0.000010 -0.002984 17 H -0.028856 -0.002995 0.003158 0.000010 -0.000388 0.003863 7 8 9 10 11 12 1 N -0.028823 -0.028830 -0.028816 0.240678 -0.028853 -0.028841 2 C -0.002984 0.003860 -0.002988 -0.045920 -0.002991 0.003862 3 H 0.000011 -0.000192 0.000010 -0.002992 0.003157 0.000010 4 H 0.003154 0.000010 -0.000387 -0.002988 -0.000390 0.000010 5 H -0.000390 0.000011 0.003150 0.003862 0.000010 -0.000192 6 C 0.390111 0.390117 0.390117 -0.045887 0.003862 -0.002993 7 H 0.499875 -0.023042 -0.023043 -0.002982 0.000010 -0.000387 8 H -0.023042 0.499905 -0.023042 -0.002988 0.000011 0.003157 9 H -0.023043 -0.023042 0.499866 0.003858 -0.000192 0.000010 10 C -0.002982 -0.002988 0.003858 4.928669 0.390126 0.390128 11 H 0.000010 0.000011 -0.000192 0.390126 0.499961 -0.023043 12 H -0.000387 0.003157 0.000010 0.390128 -0.023043 0.499884 13 H 0.003146 -0.000389 0.000010 0.390125 -0.023045 -0.023019 14 C 0.003860 -0.002992 -0.002988 -0.045952 -0.003003 -0.002987 15 H 0.000010 -0.000387 0.003155 0.003865 0.000011 0.000010 16 H 0.000011 0.003154 -0.000390 -0.002991 -0.000389 0.003155 17 H -0.000192 0.000010 0.000011 -0.002996 0.003165 -0.000390 13 14 15 16 17 1 N -0.028828 0.240665 -0.028851 -0.028844 -0.028856 2 C -0.002987 -0.045932 -0.002988 0.003863 -0.002995 3 H -0.000389 -0.002991 -0.000390 0.000011 0.003158 4 H 0.003156 0.003863 0.000011 -0.000192 0.000010 5 H 0.000010 -0.002995 0.003158 0.000010 -0.000388 6 C -0.002976 -0.045913 -0.002991 -0.002984 0.003863 7 H 0.003146 0.003860 0.000010 0.000011 -0.000192 8 H -0.000389 -0.002992 -0.000387 0.003154 0.000010 9 H 0.000010 -0.002988 0.003155 -0.000390 0.000011 10 C 0.390125 -0.045952 0.003865 -0.002991 -0.002996 11 H -0.023045 -0.003003 0.000011 -0.000389 0.003165 12 H -0.023019 -0.002987 0.000010 0.003155 -0.000390 13 H 0.499841 0.003863 -0.000192 0.000010 0.000011 14 C 0.003863 4.928692 0.390127 0.390133 0.390135 15 H -0.000192 0.390127 0.499904 -0.023028 -0.023035 16 H 0.000010 0.390133 -0.023028 0.499870 -0.023031 17 H 0.000011 0.390135 -0.023035 -0.023031 0.499921 Mulliken charges: 1 1 N -0.397046 2 C -0.195613 3 H 0.181615 4 H 0.181630 5 H 0.181627 6 C -0.195675 7 H 0.181655 8 H 0.181627 9 H 0.181659 10 C -0.195615 11 H 0.181595 12 H 0.181627 13 H 0.181655 14 C -0.195585 15 H 0.181611 16 H 0.181633 17 H 0.181601 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397046 2 C 0.349259 6 C 0.349267 10 C 0.349261 14 C 0.349260 APT charges: 1 1 N -0.362912 2 C 0.190834 3 H 0.049956 4 H 0.049964 5 H 0.049970 6 C 0.190803 7 H 0.049969 8 H 0.049939 9 H 0.049973 10 C 0.190838 11 H 0.049928 12 H 0.049970 13 H 0.050000 14 C 0.190867 15 H 0.049966 16 H 0.049990 17 H 0.049948 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362912 2 C 0.340724 6 C 0.340683 10 C 0.340736 14 C 0.340770 Electronic spatial extent (au): = 447.1309 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8347 YY= -25.8377 ZZ= -25.8400 XY= 0.0004 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0027 YY= -0.0002 ZZ= -0.0025 XY= 0.0004 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9458 YYY= 0.9675 ZZZ= 0.6615 XYY= 0.4224 XXY= -0.3708 XXZ= -0.4079 XZZ= 0.5142 YZZ= -0.5953 YYZ= -0.2600 XYZ= 0.1008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.5229 YYYY= -169.4401 ZZZZ= -170.5472 XXXY= 1.4671 XXXZ= 1.3299 YYYX= 2.2313 YYYZ= -0.5234 ZZZX= 0.7079 ZZZY= -1.8883 XXYY= -60.3668 XXZZ= -59.2195 YYZZ= -59.2521 XXYZ= 2.4127 YYXZ= -2.0406 ZZXY= -3.6948 N-N= 2.130876187802D+02 E-N=-9.116361304323D+02 KE= 2.120122219040D+02 Exact polarizability: 47.615 0.000 47.612 0.000 0.000 47.611 Approx polarizability: 63.539 0.001 63.535 -0.001 0.000 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 --- -10.3150 -0.0006 -0.0006 0.0005 2.8838 7.7276 Low frequencies --- 182.2468 287.6952 287.7465 Diagonal vibrational polarizability: 1.4007186 1.4008156 1.4009609 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 -- 182.2466 287.6950 287.7465 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0197 0.0504 0.0504 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 0.00 0.00 0.00 0.00 0.03 3 1 -0.06 0.04 0.28 -0.10 0.08 0.47 0.01 -0.01 -0.02 4 1 0.27 -0.06 -0.09 0.44 -0.10 -0.14 -0.05 0.04 0.05 5 1 -0.21 0.02 -0.20 -0.36 0.03 -0.32 0.03 -0.02 0.08 6 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 7 1 -0.06 0.26 0.10 0.02 -0.21 -0.05 0.11 -0.40 -0.16 8 1 0.06 -0.04 -0.28 -0.04 0.03 0.25 -0.09 0.06 0.41 9 1 0.01 -0.22 0.18 0.00 0.17 -0.11 -0.01 0.34 -0.30 10 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.02 -0.01 11 1 0.00 0.22 -0.18 -0.01 -0.17 0.11 0.00 0.26 -0.19 12 1 0.21 -0.02 0.20 -0.18 0.02 -0.18 0.23 -0.01 0.18 13 1 -0.21 -0.20 -0.01 0.13 0.17 0.00 -0.21 -0.17 -0.02 14 6 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 -0.03 -0.01 15 1 0.21 0.20 0.01 0.01 -0.04 0.01 0.14 0.11 0.01 16 1 -0.27 0.06 0.08 0.07 -0.02 -0.02 -0.20 0.02 0.03 17 1 0.06 -0.26 -0.10 0.02 0.03 -0.02 0.04 -0.22 -0.07 4 5 6 A A A Frequencies -- 288.8320 360.7685 360.8653 Red. masses -- 1.0331 2.3446 2.3448 Frc consts -- 0.0508 0.1798 0.1799 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 0.00 0.03 0.01 0.17 0.17 -0.04 -0.03 3 1 0.01 -0.01 0.12 0.03 -0.05 0.25 0.20 -0.21 -0.02 4 1 0.15 -0.02 -0.03 0.08 0.19 0.21 0.24 -0.03 -0.04 5 1 -0.05 0.01 -0.07 0.02 -0.09 0.25 0.26 0.09 -0.05 6 6 -0.01 0.03 0.00 0.04 -0.09 -0.15 0.01 -0.15 0.09 7 1 0.00 0.04 0.00 0.16 -0.10 -0.18 -0.12 -0.23 0.10 8 1 -0.03 0.03 0.00 0.12 -0.11 -0.19 0.17 -0.17 0.15 9 1 0.01 0.04 0.00 -0.12 -0.15 -0.23 -0.01 -0.21 0.12 10 6 -0.02 -0.01 0.00 -0.14 -0.08 -0.06 -0.02 0.12 -0.12 11 1 -0.02 0.23 -0.23 -0.10 -0.20 -0.19 -0.02 0.16 -0.18 12 1 0.22 -0.03 0.23 -0.26 -0.05 -0.01 0.04 0.10 -0.26 13 1 -0.26 -0.25 -0.02 -0.23 -0.08 -0.03 -0.12 0.26 -0.05 14 6 -0.01 -0.01 0.00 0.07 0.16 0.03 -0.15 0.06 0.06 15 1 -0.33 -0.33 -0.02 0.09 0.23 -0.02 -0.25 0.13 -0.08 16 1 0.41 -0.11 -0.14 0.14 0.16 0.21 -0.21 0.08 0.10 17 1 -0.10 0.40 0.15 0.07 0.25 -0.06 -0.18 0.05 0.21 7 8 9 A A A Frequencies -- 455.5609 455.7005 455.8351 Red. masses -- 2.3649 2.3649 2.3653 Frc consts -- 0.2892 0.2893 0.2896 IR Inten -- 0.2449 0.2455 0.2480 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.08 -0.12 -0.03 0.13 0.07 0.13 0.00 0.06 2 6 0.00 0.14 0.08 0.08 0.13 -0.09 -0.11 0.04 -0.06 3 1 -0.02 0.17 0.16 0.10 0.03 -0.14 -0.14 0.32 -0.13 4 1 0.00 0.31 0.13 0.09 -0.01 -0.13 -0.24 -0.13 -0.08 5 1 -0.07 -0.04 0.17 0.14 0.29 -0.15 -0.22 -0.02 -0.10 6 6 0.05 -0.05 0.12 0.03 -0.11 -0.06 0.19 0.05 0.00 7 1 -0.22 -0.14 0.15 0.09 -0.20 -0.10 0.26 0.07 -0.01 8 1 0.20 -0.07 0.23 0.27 -0.16 -0.08 0.13 0.06 -0.04 9 1 0.13 -0.09 0.22 -0.20 -0.24 -0.15 0.15 0.06 -0.04 10 6 0.03 -0.14 0.01 -0.13 0.04 0.13 -0.08 -0.04 -0.10 11 1 0.04 -0.24 0.04 -0.10 -0.06 0.07 -0.01 -0.18 -0.33 12 1 -0.11 -0.09 0.22 -0.22 0.07 0.21 -0.20 -0.02 -0.12 13 1 0.11 -0.32 -0.07 -0.12 -0.04 0.10 -0.27 0.05 -0.03 14 6 -0.10 0.01 -0.14 0.04 -0.12 -0.02 -0.07 -0.06 0.13 15 1 -0.17 -0.02 -0.18 0.11 -0.28 0.18 -0.19 -0.04 0.02 16 1 -0.18 0.02 -0.23 0.02 -0.14 -0.27 -0.18 -0.04 0.04 17 1 -0.12 -0.07 0.03 0.06 -0.22 -0.07 -0.10 -0.13 0.34 10 11 12 A A A Frequencies -- 735.8398 939.6804 939.7840 Red. masses -- 4.0023 2.6872 2.6863 Frc consts -- 1.2768 1.3980 1.3979 IR Inten -- 0.0000 21.8471 21.8329 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.05 -0.11 0.20 -0.11 0.17 0.12 2 6 0.05 0.25 -0.03 0.04 0.12 0.04 -0.06 -0.12 0.05 3 1 0.06 0.24 -0.02 0.05 0.26 -0.12 -0.02 -0.28 -0.05 4 1 0.05 0.24 -0.03 -0.09 -0.27 -0.04 0.03 -0.26 -0.01 5 1 0.04 0.24 -0.02 -0.01 0.23 -0.10 0.10 0.22 -0.08 6 6 -0.25 -0.04 -0.05 -0.07 -0.04 0.04 0.04 0.06 0.04 7 1 -0.24 -0.04 -0.05 0.33 0.10 -0.01 0.16 -0.08 -0.03 8 1 -0.24 -0.05 -0.04 -0.28 -0.02 -0.14 0.33 0.00 -0.02 9 1 -0.24 -0.04 -0.04 -0.17 0.05 -0.11 -0.32 -0.13 -0.10 10 6 0.14 -0.14 -0.17 0.05 -0.06 0.01 0.13 -0.11 -0.16 11 1 0.14 -0.13 -0.16 0.08 -0.02 -0.20 0.12 -0.12 -0.10 12 1 0.13 -0.14 -0.16 0.10 -0.10 -0.26 0.01 -0.06 -0.01 13 1 0.13 -0.12 -0.17 -0.23 0.24 0.18 0.10 -0.13 -0.16 14 6 0.06 -0.08 0.24 -0.05 0.06 -0.22 -0.04 0.06 -0.01 15 1 0.05 -0.07 0.23 -0.03 0.06 -0.20 0.11 -0.17 0.31 16 1 0.05 -0.08 0.23 -0.02 0.06 -0.07 0.00 0.03 -0.31 17 1 0.06 -0.07 0.23 -0.07 0.06 -0.15 0.01 -0.06 -0.18 13 14 15 A A A Frequencies -- 939.8848 1076.5148 1076.5615 Red. masses -- 2.6865 1.1939 1.1939 Frc consts -- 1.3982 0.8152 0.8153 IR Inten -- 21.8255 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.20 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.16 0.02 0.06 -0.01 0.05 0.00 0.00 -0.01 3 1 -0.03 0.21 -0.03 0.03 0.40 -0.14 -0.01 0.01 0.03 4 1 -0.13 -0.21 0.04 -0.19 -0.34 0.01 0.00 0.07 0.01 5 1 -0.12 -0.27 -0.01 -0.15 -0.02 -0.12 -0.01 -0.07 0.03 6 6 -0.22 -0.02 -0.05 -0.01 0.07 -0.03 0.01 -0.01 -0.07 7 1 -0.23 -0.07 -0.06 -0.25 -0.18 -0.05 -0.36 0.00 0.02 8 1 0.01 -0.05 0.02 0.40 0.01 0.12 -0.02 0.02 0.16 9 1 -0.20 -0.06 0.00 -0.11 -0.16 0.07 0.32 0.02 0.15 10 6 0.02 0.06 0.04 -0.02 0.00 -0.01 0.05 -0.02 0.06 11 1 0.13 -0.24 -0.23 -0.05 0.06 0.10 0.14 -0.11 -0.32 12 1 -0.26 0.14 0.19 0.06 -0.02 0.01 -0.09 -0.01 -0.17 13 1 -0.14 -0.03 0.05 0.08 -0.03 -0.05 -0.30 0.20 0.21 14 6 0.05 0.04 -0.02 -0.04 -0.06 -0.01 -0.07 0.03 0.02 15 1 -0.12 -0.04 -0.10 0.08 0.14 -0.07 0.18 -0.11 0.36 16 1 -0.16 0.06 -0.28 0.15 -0.06 0.35 0.15 -0.03 -0.11 17 1 0.02 -0.16 0.35 -0.04 0.20 -0.23 0.00 0.01 -0.37 16 17 18 A A A Frequencies -- 1076.7359 1183.4197 1183.5797 Red. masses -- 1.1939 1.3056 1.3055 Frc consts -- 0.8156 1.0773 1.0775 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.02 0.06 -0.07 0.01 -0.05 0.04 -0.02 -0.07 3 1 0.02 -0.22 -0.13 -0.04 -0.33 0.10 -0.02 0.15 0.13 4 1 0.08 -0.28 -0.06 0.16 0.26 -0.03 -0.06 0.25 0.04 5 1 0.13 0.42 -0.11 0.13 0.04 0.10 -0.08 -0.35 0.08 6 6 0.01 -0.04 -0.03 -0.02 0.08 0.02 -0.01 -0.02 0.08 7 1 -0.10 0.08 0.04 -0.02 -0.15 -0.06 0.36 0.05 0.02 8 1 -0.22 0.01 0.04 0.35 0.01 0.01 -0.10 -0.03 -0.17 9 1 0.26 0.10 0.06 -0.27 -0.14 -0.01 -0.22 0.04 -0.14 10 6 0.04 0.07 -0.02 0.05 -0.02 0.06 0.04 0.07 -0.02 11 1 0.12 -0.27 -0.11 0.13 -0.09 -0.26 0.11 -0.22 -0.08 12 1 -0.29 0.17 0.30 -0.08 -0.01 -0.14 -0.23 0.16 0.24 13 1 -0.02 -0.22 -0.10 -0.25 0.16 0.19 -0.03 -0.18 -0.08 14 6 0.00 -0.04 -0.01 0.03 -0.07 -0.03 -0.07 -0.03 0.01 15 1 0.00 0.12 -0.15 -0.06 0.16 -0.30 0.15 0.05 0.13 16 1 0.04 -0.03 0.25 -0.02 -0.03 0.30 0.17 -0.07 0.18 17 1 -0.03 0.11 -0.04 -0.03 0.13 0.10 -0.05 0.14 -0.34 19 20 21 A A A Frequencies -- 1305.5730 1305.6034 1305.7228 Red. masses -- 2.0677 2.0681 2.0679 Frc consts -- 2.0766 2.0770 2.0772 IR Inten -- 1.0895 1.0911 1.0793 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.05 0.21 -0.12 0.19 0.01 0.18 0.11 0.08 2 6 0.02 0.01 -0.10 0.07 -0.06 -0.01 -0.08 -0.03 -0.04 3 1 -0.04 0.02 0.27 0.00 0.28 0.04 -0.07 -0.24 0.10 4 1 -0.07 0.31 0.02 -0.19 0.04 0.08 0.20 0.20 -0.04 5 1 0.02 -0.31 0.15 -0.12 -0.18 -0.07 0.20 0.06 0.13 6 6 0.02 0.02 -0.10 0.04 -0.09 -0.01 -0.05 -0.05 -0.03 7 1 -0.37 -0.03 -0.02 0.00 0.25 0.11 -0.01 0.12 0.02 8 1 0.07 0.06 0.28 -0.35 -0.01 0.02 -0.10 -0.03 0.06 9 1 0.22 -0.13 0.19 0.23 0.18 -0.07 0.16 0.09 0.03 10 6 0.01 0.04 -0.09 0.04 -0.07 0.01 -0.09 -0.05 -0.04 11 1 -0.01 -0.13 0.19 0.03 0.14 -0.12 -0.18 0.24 0.22 12 1 -0.06 0.09 0.27 -0.02 -0.08 -0.17 0.30 -0.13 -0.01 13 1 0.07 -0.19 -0.17 -0.12 0.19 0.14 0.27 0.12 -0.07 14 6 0.04 0.02 -0.07 0.06 -0.09 -0.02 -0.08 -0.06 -0.02 15 1 -0.07 -0.05 -0.10 -0.06 0.16 -0.32 0.21 0.17 0.04 16 1 -0.12 0.06 0.05 -0.14 -0.01 0.27 0.22 -0.09 0.24 17 1 0.00 -0.03 0.21 -0.03 0.21 0.18 -0.09 0.20 -0.24 22 23 24 A A A Frequencies -- 1454.5016 1454.7140 1454.8612 Red. masses -- 1.1446 1.1446 1.1447 Frc consts -- 1.4267 1.4271 1.4275 IR Inten -- 5.3818 5.3860 5.4053 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.03 0.03 0.00 -0.02 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.09 0.01 3 1 -0.01 -0.01 0.02 0.01 -0.05 -0.01 -0.08 0.48 -0.09 4 1 0.01 0.01 0.00 0.01 -0.05 -0.02 0.15 0.45 0.12 5 1 0.02 0.00 0.02 -0.01 -0.02 0.02 0.21 0.41 -0.18 6 6 0.06 0.01 0.01 0.05 0.01 0.01 -0.03 0.00 -0.01 7 1 -0.35 -0.10 0.06 -0.28 -0.10 0.05 0.13 0.02 -0.03 8 1 -0.35 0.07 -0.06 -0.29 0.06 -0.09 0.15 -0.03 0.03 9 1 -0.29 -0.15 -0.15 -0.26 -0.11 -0.14 0.11 0.03 0.07 10 6 -0.01 0.01 0.00 0.04 -0.04 -0.05 0.02 -0.01 -0.03 11 1 0.01 -0.05 -0.04 -0.10 0.28 0.34 -0.04 0.11 0.17 12 1 0.07 -0.02 -0.04 -0.29 0.08 0.32 -0.14 0.04 0.16 13 1 0.07 -0.05 -0.03 -0.29 0.30 0.15 -0.15 0.12 0.06 14 6 0.02 -0.02 0.07 -0.01 0.01 -0.03 0.01 0.00 0.03 15 1 -0.19 0.23 -0.32 0.09 -0.09 0.15 -0.08 0.06 -0.10 16 1 -0.13 -0.03 -0.41 0.08 0.01 0.16 -0.05 -0.01 -0.16 17 1 0.06 0.17 -0.41 -0.02 -0.08 0.15 0.03 0.03 -0.14 25 26 27 A A A Frequencies -- 1486.6882 1486.7424 1486.7783 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3593 1.3594 1.3594 IR Inten -- 0.0003 0.0001 0.0002 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 -0.03 0.01 0.02 3 1 0.09 -0.21 -0.24 -0.01 0.01 0.05 0.03 0.10 -0.35 4 1 -0.07 0.23 0.11 -0.02 -0.02 0.00 0.41 -0.02 -0.10 5 1 -0.33 0.00 -0.28 0.04 0.01 0.02 -0.05 -0.19 0.14 6 6 0.00 0.02 -0.01 0.01 -0.01 -0.03 0.01 -0.02 -0.01 7 1 0.19 -0.16 -0.11 0.12 0.25 0.03 -0.08 0.29 0.11 8 1 -0.20 0.06 0.09 -0.07 0.05 0.39 0.12 -0.02 0.17 9 1 0.03 -0.27 0.24 -0.14 -0.22 0.03 -0.11 0.08 -0.18 10 6 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 0.03 -0.01 11 1 0.01 -0.11 0.05 -0.03 0.30 -0.01 -0.02 -0.18 0.33 12 1 0.10 -0.01 0.04 -0.32 0.03 -0.27 0.11 -0.02 -0.20 13 1 -0.06 0.04 0.02 0.01 -0.27 -0.07 -0.35 -0.22 0.01 14 6 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.00 -0.01 -0.01 15 1 0.32 0.24 0.07 0.02 0.22 -0.14 0.10 0.00 0.07 16 1 0.01 -0.05 -0.23 0.40 -0.09 -0.10 -0.13 0.02 -0.04 17 1 -0.10 0.23 0.24 0.02 -0.30 0.08 -0.04 0.17 0.05 28 29 30 A A A Frequencies -- 1501.7002 1501.7399 1511.8563 Red. masses -- 1.0344 1.0343 1.1773 Frc consts -- 1.3743 1.3744 1.5854 IR Inten -- 0.0004 0.0005 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 0.00 -0.01 0.01 0.00 -0.02 0.01 0.06 -0.01 3 1 -0.05 0.20 0.01 -0.06 0.02 0.34 0.05 -0.28 0.05 4 1 0.22 -0.18 -0.11 -0.25 -0.10 0.02 -0.09 -0.26 -0.08 5 1 0.21 -0.09 0.25 0.18 0.15 0.02 -0.12 -0.24 0.11 6 6 0.00 0.02 0.00 0.00 0.00 0.02 -0.06 -0.01 -0.01 7 1 0.14 -0.28 -0.13 -0.15 -0.18 -0.01 0.27 0.08 -0.05 8 1 -0.18 0.04 -0.09 0.10 -0.06 -0.34 0.27 -0.06 0.06 9 1 0.11 -0.17 0.23 0.13 0.23 -0.07 0.23 0.11 0.13 10 6 0.01 -0.01 0.02 0.02 0.02 0.00 0.03 -0.03 -0.04 11 1 -0.03 0.29 -0.08 -0.03 -0.07 0.26 -0.05 0.18 0.22 12 1 -0.29 0.04 -0.17 0.03 -0.02 -0.23 -0.19 0.05 0.21 13 1 0.10 -0.17 -0.07 -0.27 -0.23 -0.01 -0.19 0.19 0.09 14 6 0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.02 0.06 15 1 0.13 -0.07 0.15 0.24 0.26 0.00 -0.13 0.15 -0.21 16 1 -0.30 0.05 -0.04 0.15 -0.06 -0.21 -0.09 -0.02 -0.27 17 1 -0.06 0.33 0.04 -0.06 0.05 0.22 0.04 0.11 -0.26 31 32 33 A A A Frequencies -- 1531.6596 1531.7498 1531.8305 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4625 1.4627 1.4629 IR Inten -- 53.4197 53.4224 53.4364 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.04 0.02 0.01 -0.02 -0.05 0.04 0.03 0.00 2 6 0.02 0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 3 1 0.05 -0.21 -0.06 -0.08 0.04 0.39 0.02 -0.17 0.09 4 1 -0.16 0.20 0.11 -0.28 -0.15 0.01 -0.23 0.10 0.09 5 1 -0.21 0.07 -0.24 0.23 0.19 0.03 -0.10 0.11 -0.18 6 6 0.00 -0.02 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.01 7 1 -0.22 0.18 0.11 0.12 0.33 0.07 0.12 -0.11 -0.07 8 1 0.23 -0.06 -0.04 -0.01 0.04 0.40 -0.15 0.03 0.03 9 1 -0.06 0.24 -0.24 -0.22 -0.18 -0.05 0.02 -0.15 0.15 10 6 0.01 -0.01 0.02 -0.01 0.01 0.00 0.02 0.02 0.00 11 1 -0.03 0.34 -0.13 0.02 -0.13 0.00 -0.05 -0.02 0.31 12 1 -0.33 0.05 -0.11 0.13 -0.01 0.11 0.01 -0.03 -0.31 13 1 0.18 -0.15 -0.08 -0.03 0.12 0.04 -0.30 -0.28 -0.02 14 6 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.02 0.01 0.00 15 1 0.09 -0.08 0.13 0.14 -0.06 0.16 -0.27 -0.31 0.01 16 1 -0.25 0.05 -0.04 -0.26 0.04 -0.06 -0.17 0.07 0.28 17 1 -0.04 0.26 0.00 -0.05 0.29 0.05 0.07 -0.04 -0.29 34 35 36 A A A Frequencies -- 3087.3577 3087.5119 3087.5336 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7862 5.7867 5.7868 IR Inten -- 1.0641 1.0642 1.0649 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 -0.01 0.00 0.01 0.03 0.00 0.00 -0.02 0.00 3 1 0.12 0.02 0.02 -0.36 -0.05 -0.07 0.30 0.04 0.06 4 1 -0.03 0.04 -0.13 0.09 -0.10 0.35 -0.07 0.08 -0.28 5 1 -0.08 0.07 0.09 0.20 -0.18 -0.24 -0.17 0.15 0.20 6 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 -0.15 0.47 -0.01 0.01 -0.04 0.00 0.00 0.01 8 1 0.09 0.49 -0.05 -0.01 -0.04 0.00 0.00 0.00 0.00 9 1 0.26 -0.27 -0.33 -0.03 0.03 0.03 0.00 0.00 0.00 10 6 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.01 0.01 0.01 11 1 0.18 0.04 0.04 0.42 0.08 0.08 0.16 0.03 0.03 12 1 -0.04 -0.20 0.02 -0.09 -0.41 0.05 -0.04 -0.16 0.02 13 1 -0.05 0.06 -0.19 -0.10 0.13 -0.39 -0.04 0.05 -0.14 14 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 0.03 15 1 -0.09 0.09 0.10 0.05 -0.05 -0.06 0.26 -0.25 -0.29 16 1 -0.03 -0.16 0.01 0.02 0.10 -0.01 0.09 0.45 -0.04 17 1 0.14 0.03 0.02 -0.09 -0.02 -0.01 -0.45 -0.08 -0.07 37 38 39 A A A Frequencies -- 3096.0266 3188.5934 3188.6840 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8311 6.6420 6.6424 IR Inten -- 0.0002 0.0004 0.0004 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 0.02 -0.01 -0.02 -0.05 0.01 -0.03 3 1 -0.28 -0.04 -0.05 -0.15 -0.02 -0.03 0.42 0.06 0.07 4 1 0.07 -0.08 0.27 0.02 -0.02 0.08 0.07 -0.09 0.31 5 1 0.16 -0.15 -0.19 -0.13 0.12 0.16 0.05 -0.05 -0.07 6 6 -0.02 0.00 0.00 -0.01 0.03 0.05 0.00 -0.05 0.04 7 1 0.06 -0.08 0.26 -0.06 0.10 -0.28 -0.09 0.13 -0.41 8 1 0.05 0.28 -0.03 -0.04 -0.22 0.03 0.08 0.48 -0.05 9 1 0.15 -0.15 -0.19 0.28 -0.28 -0.35 -0.02 0.02 0.04 10 6 0.01 -0.01 -0.02 -0.05 -0.02 -0.02 0.01 0.02 -0.01 11 1 -0.28 -0.05 -0.06 0.45 0.08 0.09 -0.08 -0.01 -0.02 12 1 0.06 0.28 -0.03 0.05 0.25 -0.03 -0.04 -0.18 0.02 13 1 0.07 -0.09 0.27 0.04 -0.07 0.19 0.03 -0.03 0.09 14 6 0.01 -0.01 0.02 0.04 0.00 -0.01 0.04 0.02 0.00 15 1 0.16 -0.16 -0.19 -0.14 0.14 0.17 -0.03 0.04 0.04 16 1 0.06 0.28 -0.02 0.00 -0.03 0.00 -0.05 -0.27 0.02 17 1 -0.28 -0.05 -0.04 -0.28 -0.05 -0.05 -0.34 -0.06 -0.05 40 41 42 A A A Frequencies -- 3188.8417 3189.5925 3189.6662 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6431 6.6540 6.6544 IR Inten -- 0.0002 0.0011 0.0005 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 0.06 0.01 0.00 0.04 -0.05 0.01 0.01 3 1 -0.01 0.00 0.01 -0.12 -0.02 -0.01 0.42 0.06 0.08 4 1 -0.10 0.12 -0.40 -0.08 0.09 -0.30 0.01 -0.02 0.08 5 1 0.24 -0.21 -0.27 0.12 -0.10 -0.13 0.19 -0.17 -0.23 6 6 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 0.04 -0.02 7 1 -0.01 0.01 -0.03 0.04 -0.07 0.20 0.06 -0.09 0.28 8 1 0.01 0.04 0.00 0.03 0.17 -0.03 -0.06 -0.33 0.03 9 1 0.00 0.00 0.01 -0.20 0.21 0.26 0.02 -0.01 -0.03 10 6 -0.01 0.04 -0.04 -0.04 -0.03 -0.01 0.01 -0.03 0.03 11 1 0.06 0.02 0.01 0.42 0.08 0.09 -0.10 -0.03 -0.01 12 1 -0.09 -0.37 0.04 0.06 0.30 -0.04 0.06 0.25 -0.03 13 1 0.11 -0.13 0.41 0.02 -0.04 0.11 -0.09 0.11 -0.34 14 6 0.02 -0.04 -0.02 0.02 0.05 0.01 0.04 -0.02 -0.02 15 1 -0.23 0.21 0.26 0.09 -0.07 -0.09 -0.21 0.21 0.24 16 1 0.07 0.33 -0.03 -0.09 -0.43 0.03 0.02 0.04 -0.01 17 1 -0.06 -0.02 -0.01 -0.29 -0.04 -0.04 -0.32 -0.06 -0.05 43 44 45 A A A Frequencies -- 3194.6267 3194.6959 3194.7560 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6670 6.6674 6.6676 IR Inten -- 0.7912 0.7906 0.7921 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 -0.01 -0.06 0.00 0.00 0.00 0.06 -0.01 0.00 3 1 0.14 0.02 0.02 0.00 0.00 0.00 -0.47 -0.07 -0.09 4 1 0.11 -0.13 0.45 0.00 -0.01 0.02 -0.02 0.03 -0.11 5 1 -0.20 0.18 0.23 0.00 -0.01 0.00 -0.20 0.19 0.25 6 6 0.01 0.00 -0.05 -0.01 0.05 -0.01 0.01 -0.02 -0.01 7 1 0.09 -0.13 0.39 0.05 -0.06 0.22 0.01 -0.01 0.03 8 1 0.00 -0.04 0.00 -0.08 -0.44 0.05 0.02 0.13 -0.02 9 1 -0.20 0.20 0.25 0.11 -0.11 -0.15 -0.10 0.10 0.13 10 6 -0.03 0.01 -0.03 0.02 0.05 -0.02 0.03 0.01 0.02 11 1 0.24 0.05 0.05 -0.20 -0.03 -0.05 -0.35 -0.06 -0.07 12 1 -0.03 -0.11 0.01 -0.10 -0.46 0.05 -0.02 -0.11 0.02 13 1 0.09 -0.12 0.35 0.07 -0.07 0.23 -0.05 0.07 -0.21 14 6 0.01 -0.02 -0.01 0.02 0.05 0.01 0.05 -0.01 -0.02 15 1 -0.11 0.11 0.13 0.14 -0.13 -0.16 -0.22 0.21 0.25 16 1 0.04 0.17 -0.01 -0.10 -0.48 0.04 0.00 -0.05 0.00 17 1 0.00 0.00 0.00 -0.23 -0.03 -0.03 -0.43 -0.08 -0.07 ------------------- - 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 -- 390.80545 390.87212 390.92488 X 0.99974 0.02216 -0.00462 Y -0.02210 0.99969 0.01175 Z 0.00487 -0.01164 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22163 0.22159 0.22156 Rotational constants (GHZ): 4.61800 4.61722 4.61659 Zero-point vibrational energy 430816.3 (Joules/Mol) 102.96756 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.21 413.93 414.00 415.56 519.06 (Kelvin) 519.20 655.45 655.65 655.84 1058.71 1351.99 1352.14 1352.28 1548.86 1548.93 1549.18 1702.67 1702.91 1878.43 1878.47 1878.64 2092.70 2093.01 2093.22 2139.01 2139.09 2139.14 2160.61 2160.67 2175.22 2203.71 2203.84 2203.96 4442.01 4442.24 4442.27 4454.49 4587.67 4587.80 4588.03 4589.11 4589.21 4596.35 4596.45 4596.54 Zero-point correction= 0.164089 (Hartree/Particle) Thermal correction to Energy= 0.170742 Thermal correction to Enthalpy= 0.171687 Thermal correction to Gibbs Free Energy= 0.135151 Sum of electronic and zero-point Energies= -214.017184 Sum of electronic and thermal Energies= -214.010531 Sum of electronic and thermal Enthalpies= -214.009586 Sum of electronic and thermal Free Energies= -214.046122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.142 24.861 76.896 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.365 18.899 12.478 Vibration 1 0.630 1.864 2.305 Vibration 2 0.685 1.697 1.487 Vibration 3 0.685 1.696 1.487 Vibration 4 0.685 1.694 1.481 Vibration 5 0.735 1.553 1.119 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.349 0.779 Vibration 8 0.814 1.348 0.779 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.683944D-62 -62.164980 -143.140155 Total V=0 0.204493D+14 13.310678 30.648969 Vib (Bot) 0.311870D-74 -74.506026 -171.556465 Vib (Bot) 1 0.110122D+01 0.041875 0.096422 Vib (Bot) 2 0.665541D+00 -0.176825 -0.407154 Vib (Bot) 3 0.665404D+00 -0.176915 -0.407361 Vib (Bot) 4 0.662513D+00 -0.178806 -0.411715 Vib (Bot) 5 0.507796D+00 -0.294311 -0.677676 Vib (Bot) 6 0.507627D+00 -0.294455 -0.678008 Vib (Bot) 7 0.374727D+00 -0.426285 -0.981557 Vib (Bot) 8 0.374569D+00 -0.426468 -0.981978 Vib (Bot) 9 0.374418D+00 -0.426644 -0.982384 Vib (V=0) 0.932463D+01 0.969632 2.232659 Vib (V=0) 1 0.170942D+01 0.232848 0.536153 Vib (V=0) 2 0.133243D+01 0.124646 0.287007 Vib (V=0) 3 0.133232D+01 0.124610 0.286924 Vib (V=0) 4 0.133001D+01 0.123856 0.285190 Vib (V=0) 5 0.121264D+01 0.083732 0.192800 Vib (V=0) 6 0.121252D+01 0.083689 0.192701 Vib (V=0) 7 0.112484D+01 0.051089 0.117638 Vib (V=0) 8 0.112474D+01 0.051053 0.117553 Vib (V=0) 9 0.112465D+01 0.051018 0.117473 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 -0.000012485 -0.000006783 -0.000014740 2 6 -0.000024743 0.000036298 0.000019459 3 1 0.000021628 -0.000000023 -0.000004181 4 1 -0.000015043 -0.000008675 0.000010060 5 1 -0.000015118 -0.000014141 -0.000009887 6 6 0.000011156 0.000007810 0.000033417 7 1 0.000028154 -0.000004008 0.000003822 8 1 0.000014993 0.000017194 -0.000012842 9 1 0.000036758 -0.000014077 -0.000009384 10 6 -0.000000074 -0.000024044 -0.000040800 11 1 0.000012305 0.000008258 0.000019199 12 1 -0.000009111 0.000006329 0.000018488 13 1 -0.000032921 0.000002161 0.000021669 14 6 -0.000043131 -0.000047783 0.000066422 15 1 -0.000007529 0.000011351 -0.000037584 16 1 0.000009221 0.000018903 -0.000025815 17 1 0.000025940 0.000011231 -0.000037302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066422 RMS 0.000022965 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 --- 0.00127 0.00335 0.00335 0.00338 0.01070 Eigenvalues --- 0.01071 0.01712 0.01712 0.01713 0.05294 Eigenvalues --- 0.06372 0.06373 0.06375 0.06858 0.06860 Eigenvalues --- 0.06861 0.07899 0.07901 0.10818 0.10818 Eigenvalues --- 0.10818 0.11206 0.11207 0.11208 0.13243 Eigenvalues --- 0.13244 0.19571 0.19574 0.19576 0.23926 Eigenvalues --- 0.42136 0.42142 0.42148 0.61863 0.67052 Eigenvalues --- 0.67069 0.67079 0.77904 0.77912 0.77921 Eigenvalues --- 0.90615 0.90621 0.90626 0.94104 0.94113 Angle between quadratic step and forces= 74.53 degrees. Linear search not attempted -- first point. TrRot= 0.000027 -0.000006 -0.000013 0.000003 0.000010 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00025 -0.00001 0.00000 0.00028 0.00030 0.00005 Y1 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00005 Z1 0.00022 -0.00001 0.00000 -0.00022 -0.00023 -0.00001 X2 0.56392 -0.00002 0.00000 0.00004 0.00008 0.56401 Y2 -2.78066 0.00004 0.00000 0.00003 0.00003 -2.78063 Z2 0.29374 0.00002 0.00000 -0.00011 -0.00013 0.29361 X3 2.56682 0.00002 0.00000 0.00039 0.00043 2.56725 Y3 -3.09683 0.00000 0.00000 0.00008 0.00009 -3.09674 Z3 -0.06986 0.00000 0.00000 0.00141 0.00137 -0.06849 X4 0.09567 -0.00002 0.00000 -0.00161 -0.00155 0.09412 Y4 -3.35700 -0.00001 0.00000 -0.00029 -0.00030 -3.35730 Z4 2.21532 0.00001 0.00000 -0.00057 -0.00059 2.21474 X5 -0.57478 -0.00002 0.00000 0.00107 0.00110 -0.57368 Y5 -3.83858 -0.00001 0.00000 0.00013 0.00012 -3.83847 Z5 -1.05827 -0.00001 0.00000 -0.00115 -0.00116 -1.05943 X6 -2.77023 0.00001 0.00000 0.00050 0.00053 -2.76970 Y6 0.46625 0.00001 0.00000 -0.00006 -0.00008 0.46617 Z6 0.49718 0.00003 0.00000 0.00025 0.00026 0.49744 X7 -3.21474 0.00003 0.00000 0.00168 0.00174 -3.21300 Y7 -0.13690 0.00000 0.00000 0.00194 0.00192 -0.13499 Z7 2.41622 0.00000 0.00000 0.00113 0.00115 2.41738 X8 -3.15698 0.00001 0.00000 0.00003 0.00004 -3.15694 Y8 2.47826 0.00002 0.00000 -0.00037 -0.00039 2.47787 Z8 0.28232 -0.00001 0.00000 -0.00212 -0.00210 0.28022 X9 -3.88285 0.00004 0.00000 0.00072 0.00074 -3.88211 Y9 -0.61510 -0.00001 0.00000 -0.00216 -0.00219 -0.61729 Z9 -0.85814 -0.00001 0.00000 0.00178 0.00180 -0.85634 X10 1.56468 0.00000 0.00000 -0.00026 -0.00023 1.56446 Y10 1.48944 -0.00002 0.00000 -0.00008 -0.00008 1.48936 Z10 1.86270 -0.00004 0.00000 0.00023 0.00020 1.86291 X11 3.55972 0.00001 0.00000 0.00004 0.00007 3.55979 Y11 1.13953 0.00001 0.00000 0.00042 0.00043 1.13996 Z11 1.48667 0.00002 0.00000 0.00128 0.00123 1.48791 X12 1.14414 -0.00001 0.00000 -0.00065 -0.00063 1.14351 Y12 3.49324 0.00001 0.00000 -0.00008 -0.00008 3.49316 Z12 1.63494 0.00002 0.00000 0.00066 0.00064 1.63558 X13 1.08876 -0.00003 0.00000 -0.00131 -0.00125 1.08751 Y13 0.88007 0.00000 0.00000 -0.00029 -0.00029 0.87978 Z13 3.77212 0.00002 0.00000 -0.00001 -0.00004 3.77208 X14 0.64172 -0.00004 0.00000 -0.00028 -0.00028 0.64144 Y14 0.82505 -0.00005 0.00000 0.00002 0.00002 0.82507 Z14 -2.65378 0.00007 0.00000 -0.00027 -0.00029 -2.65407 X15 -0.49598 -0.00001 0.00000 -0.00202 -0.00203 -0.49801 Y15 -0.26203 0.00001 0.00000 0.00179 0.00178 -0.26024 Z15 -3.98333 -0.00004 0.00000 -0.00033 -0.00034 -3.98367 X16 0.22688 0.00001 0.00000 0.00168 0.00166 0.22854 Y16 2.83368 0.00002 0.00000 0.00055 0.00054 2.83422 Z16 -2.84637 -0.00003 0.00000 0.00021 0.00019 -2.84618 X17 2.64450 0.00003 0.00000 -0.00073 -0.00073 2.64377 Y17 0.48156 0.00001 0.00000 -0.00153 -0.00152 0.48004 Z17 -2.99228 -0.00004 0.00000 -0.00193 -0.00197 -2.99424 Item Value Threshold Converged? 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one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 18 minutes 48.7 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 17:35:57 2014.