Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NMe4plus_proper\JakeHooton_NMe4_f req_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # 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; ------------------------------------------------ JakeHooton_NMe4_freq_631Gdp_ultrafine_scfconver9 ------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.19309 0.39837 0.83438 H 0.93678 0.29478 1.88894 H 2.03036 -0.25471 0.58744 H 1.44912 1.43449 0.61209 C -1.16805 0.8966 0.3319 H -0.89365 1.92888 0.1137 H -2.0237 0.60099 -0.27553 H -1.40609 0.78895 1.39032 C 0.34085 0.13889 -1.46384 H 1.18514 -0.51165 -1.69292 H -0.52636 -0.15143 -2.05728 H 0.60292 1.17718 -1.66827 C -0.36589 -1.43386 0.29756 H -0.61064 -1.52331 1.35614 H -1.22745 -1.71166 -0.30994 H 0.48378 -2.07247 0.0552 N -0.00003 0. 0.00002 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 1.193087 0.398370 0.834383 2 1 0 0.936783 0.294777 1.888937 3 1 0 2.030356 -0.254706 0.587436 4 1 0 1.449119 1.434487 0.612085 5 6 0 -1.168047 0.896604 0.331895 6 1 0 -0.893650 1.928876 0.113695 7 1 0 -2.023702 0.600987 -0.275530 8 1 0 -1.406094 0.788951 1.390315 9 6 0 0.340849 0.138885 -1.463838 10 1 0 1.185142 -0.511650 -1.692922 11 1 0 -0.526364 -0.151428 -2.057275 12 1 0 0.602921 1.177175 -1.668265 13 6 0 -0.365891 -1.433862 0.297562 14 1 0 -0.610635 -1.523310 1.356139 15 1 0 -1.227449 -1.711655 -0.309937 16 1 0 0.483779 -2.072466 0.055201 17 7 0 -0.000028 -0.000003 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090188 1.786544 0.000000 4 H 1.090187 1.786555 1.786566 0.000000 5 C 2.464890 2.686426 3.408900 2.686519 0.000000 6 H 2.686319 3.028572 3.679983 2.445686 1.090179 7 H 3.408914 3.680102 4.232293 3.680091 1.090183 8 H 2.686514 2.445793 3.680085 3.028960 1.090187 9 C 2.464845 3.408891 2.686461 2.686318 2.464866 10 H 2.686163 3.679908 2.445494 3.028232 3.408894 11 H 3.408882 4.232315 3.679943 3.680101 2.686682 12 H 2.686648 3.680187 3.029198 2.445865 2.686203 13 C 2.464886 2.686564 2.686342 3.408902 2.464894 14 H 2.686726 2.446184 3.029042 3.680321 2.686218 15 H 3.408910 3.680315 3.679847 4.232298 2.686725 16 H 2.686126 3.028472 2.445286 3.679772 3.408880 17 N 1.509434 2.128974 2.128942 2.128947 1.509409 6 7 8 9 10 6 H 0.000000 7 H 1.786562 0.000000 8 H 1.786557 1.786564 0.000000 9 C 2.686385 2.686395 3.408898 0.000000 10 H 3.679865 3.680169 4.232306 1.090186 0.000000 11 H 3.029138 2.445969 3.680233 1.090187 1.786551 12 H 2.445437 3.028341 3.679915 1.090192 1.786538 13 C 3.408862 2.686519 2.686453 2.464862 2.686672 14 H 3.679858 3.028488 2.445501 3.408883 3.680359 15 H 3.680265 2.446123 3.029159 2.686177 3.028738 16 H 4.232194 3.680244 3.679926 2.686630 2.446220 17 N 2.128863 2.128937 2.128943 1.509423 2.128956 11 12 13 14 15 11 H 0.000000 12 H 1.786561 0.000000 13 C 2.686195 3.408898 0.000000 14 H 3.679750 4.232299 1.090177 0.000000 15 H 2.445203 3.679762 1.090186 1.786545 0.000000 16 H 3.028751 3.680312 1.090180 1.786548 1.786564 17 N 2.128946 2.128958 1.509417 2.128937 2.128940 16 17 16 H 0.000000 17 N 2.128901 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 1.187757 -0.435777 -0.823214 2 1 0 0.944026 -0.326212 -1.880143 3 1 0 2.042254 0.192003 -0.569766 4 1 0 1.410247 -1.478814 -0.597208 5 6 0 -1.191754 -0.861301 -0.340985 6 1 0 -0.950754 -1.901059 -0.118919 7 1 0 -2.043364 -0.538846 0.258416 8 1 0 -1.417079 -0.748237 -1.401623 9 6 0 0.323552 -0.146725 1.466995 10 1 0 1.185151 0.478273 1.702647 11 1 0 -0.539649 0.170756 2.052314 12 1 0 0.552171 -1.192147 1.675188 13 6 0 -0.319557 1.443806 -0.302797 14 1 0 -0.552127 1.538876 -1.363626 15 1 0 -1.177609 1.748625 0.296651 16 1 0 0.546937 2.056738 -0.053805 17 7 0 -0.000028 0.000004 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174726 4.6174668 4.6173927 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 213.0895922474 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-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) = -214.181273152 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 1.89D+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 1.84D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.44D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.13D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 5.91D-06. 8 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.28D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.91D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 266 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 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92555 -0.92555 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01163 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29165 0.29165 0.29166 0.29681 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44843 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54825 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73002 0.73118 0.73118 0.73118 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77914 0.77914 0.77915 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27495 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30286 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82225 1.82225 1.82225 1.83659 Alpha virt. eigenvalues -- 1.86854 1.86855 1.86857 1.90598 1.91317 Alpha virt. eigenvalues -- 1.91318 1.91318 1.92362 1.92363 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10498 2.21819 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40718 2.40719 2.44138 2.44140 2.44141 Alpha virt. eigenvalues -- 2.47237 2.47839 2.47839 2.47840 2.66404 Alpha virt. eigenvalues -- 2.66405 2.66405 2.71262 2.71264 2.75272 Alpha virt. eigenvalues -- 2.75273 2.75274 2.95978 3.03755 3.03756 Alpha virt. eigenvalues -- 3.03757 3.20520 3.20520 3.20521 3.23323 Alpha virt. eigenvalues -- 3.23323 3.23324 3.32449 3.32449 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33174 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928729 0.390117 0.390118 0.390118 -0.045923 -0.002990 2 H 0.390117 0.499897 -0.023037 -0.023036 -0.002989 -0.000389 3 H 0.390118 -0.023037 0.499901 -0.023034 0.003862 0.000010 4 H 0.390118 -0.023036 -0.023034 0.499898 -0.002990 0.003156 5 C -0.045923 -0.002989 0.003862 -0.002990 4.928712 0.390120 6 H -0.002990 -0.000389 0.000010 0.003156 0.390120 0.499908 7 H 0.003862 0.000010 -0.000192 0.000010 0.390120 -0.023035 8 H -0.002990 0.003155 0.000010 -0.000389 0.390119 -0.023035 9 C -0.045929 0.003862 -0.002993 -0.002988 -0.045926 -0.002992 10 H -0.002990 0.000011 0.003157 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000011 -0.002989 -0.000388 12 H -0.002990 0.000010 -0.000388 0.003154 -0.002991 0.003158 13 C -0.045924 -0.002987 -0.002993 0.003862 -0.045923 0.003863 14 H -0.002988 0.003153 -0.000389 0.000010 -0.002991 0.000011 15 H 0.003862 0.000010 0.000011 -0.000192 -0.002988 0.000010 16 H -0.002992 -0.000389 0.003158 0.000011 0.003862 -0.000192 17 N 0.240684 -0.028837 -0.028837 -0.028839 0.240679 -0.028844 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045929 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000011 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002993 0.003157 0.000010 -0.000388 4 H 0.000010 -0.000389 -0.002988 -0.000389 0.000011 0.003154 5 C 0.390120 0.390119 -0.045926 0.003862 -0.002989 -0.002991 6 H -0.023035 -0.023035 -0.002992 0.000010 -0.000388 0.003158 7 H 0.499895 -0.023036 -0.002988 0.000010 0.003154 -0.000389 8 H -0.023036 0.499895 0.003862 -0.000192 0.000010 0.000011 9 C -0.002988 0.003862 4.928742 0.390118 0.390117 0.390117 10 H 0.000010 -0.000192 0.390118 0.499898 -0.023035 -0.023038 11 H 0.003154 0.000010 0.390117 -0.023035 0.499898 -0.023034 12 H -0.000389 0.000011 0.390117 -0.023038 -0.023034 0.499900 13 C -0.002987 -0.002992 -0.045927 -0.002987 -0.002993 0.003862 14 H -0.000389 0.003157 0.003862 0.000010 0.000011 -0.000192 15 H 0.003153 -0.000388 -0.002994 -0.000389 0.003159 0.000011 16 H 0.000010 0.000010 -0.002987 0.003152 -0.000389 0.000010 17 N -0.028840 -0.028837 0.240687 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045924 -0.002988 0.003862 -0.002992 0.240684 2 H -0.002987 0.003153 0.000010 -0.000389 -0.028837 3 H -0.002993 -0.000389 0.000011 0.003158 -0.028837 4 H 0.003862 0.000010 -0.000192 0.000011 -0.028839 5 C -0.045923 -0.002991 -0.002988 0.003862 0.240679 6 H 0.003863 0.000011 0.000010 -0.000192 -0.028844 7 H -0.002987 -0.000389 0.003153 0.000010 -0.028840 8 H -0.002992 0.003157 -0.000388 0.000010 -0.028837 9 C -0.045927 0.003862 -0.002994 -0.002987 0.240687 10 H -0.002987 0.000010 -0.000389 0.003152 -0.028838 11 H -0.002993 0.000011 0.003159 -0.000389 -0.028838 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028838 13 C 4.928716 0.390119 0.390119 0.390120 0.240680 14 H 0.390119 0.499896 -0.023036 -0.023036 -0.028838 15 H 0.390119 -0.023036 0.499897 -0.023035 -0.028838 16 H 0.390120 -0.023036 -0.023035 0.499904 -0.028842 17 N 0.240680 -0.028838 -0.028838 -0.028842 6.780338 Mulliken charges: 1 1 C -0.195634 2 H 0.181631 3 H 0.181625 4 H 0.181628 5 C -0.195625 6 H 0.181620 7 H 0.181631 8 H 0.181629 9 C -0.195644 10 H 0.181631 11 H 0.181628 12 H 0.181628 13 C -0.195629 14 H 0.181629 15 H 0.181628 16 H 0.181624 17 N -0.397000 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349250 5 C 0.349255 9 C 0.349242 13 C 0.349253 17 N -0.397000 APT charges: 1 1 C 0.190860 2 H 0.049966 3 H 0.049957 4 H 0.049966 5 C 0.190859 6 H 0.049954 7 H 0.049971 8 H 0.049962 9 C 0.190856 10 H 0.049970 11 H 0.049960 12 H 0.049961 13 C 0.190864 14 H 0.049966 15 H 0.049961 16 H 0.049958 17 N -0.362989 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340748 5 C 0.340746 9 C 0.340747 13 C 0.340748 17 N -0.362989 Electronic spatial extent (au): = 447.1216 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= -25.8377 YY= -25.8381 ZZ= -25.8378 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0002 ZZ= 0.0000 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= 0.8503 ZZZ= 0.9430 XYY= -0.4911 XXY= -0.6343 XXZ= -0.5679 XZZ= 0.4953 YZZ= -0.2157 YYZ= -0.3755 XYZ= 0.0537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.9523 YYYY= -170.2059 ZZZZ= -169.4495 XXXY= 2.8054 XXXZ= -3.0795 YYYX= -1.2448 YYYZ= -2.6159 ZZZX= 1.7229 ZZZY= -0.9353 XXYY= -57.1805 XXZZ= -57.9277 YYZZ= -61.6771 XXYZ= 3.5510 YYXZ= 1.3566 ZZXY= -1.5623 N-N= 2.130895922474D+02 E-N=-9.116396589293D+02 KE= 2.120117958396D+02 Exact polarizability: 47.614 0.000 47.614 0.000 0.000 47.614 Approx polarizability: 63.539 -0.001 63.538 0.000 0.000 63.539 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 --- -5.8426 -0.0009 -0.0004 0.0006 4.7330 5.2553 Low frequencies --- 183.5025 288.6984 289.1320 Diagonal vibrational polarizability: 1.4006726 1.4005249 1.4007120 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 -- 183.5017 288.6984 289.1318 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0200 0.0507 0.0509 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 0.01 -0.01 -0.01 0.01 -0.02 2 1 -0.10 -0.27 0.00 -0.15 -0.34 -0.02 0.08 0.30 -0.01 3 1 -0.08 0.19 -0.21 -0.11 0.27 -0.29 0.07 -0.18 0.19 4 1 0.18 0.08 0.21 0.24 0.12 0.26 -0.19 -0.08 -0.25 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 6 1 0.10 -0.03 -0.27 -0.16 0.06 0.38 -0.08 0.02 0.27 7 1 0.08 -0.19 0.21 -0.12 0.29 -0.32 -0.06 0.15 -0.16 8 1 -0.18 0.22 0.06 0.26 -0.30 -0.10 0.15 -0.22 -0.03 9 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.03 0.01 -0.01 10 1 0.18 -0.22 -0.06 0.02 -0.06 0.00 0.15 -0.15 -0.07 11 1 0.10 0.27 0.00 0.02 -0.02 0.01 0.11 0.20 0.01 12 1 -0.28 -0.05 0.06 -0.02 -0.04 -0.02 -0.17 -0.03 0.03 13 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 14 1 0.28 0.05 -0.06 0.01 0.03 0.03 0.32 0.06 -0.07 15 1 -0.18 -0.08 -0.21 0.00 -0.01 0.03 -0.24 -0.12 -0.26 16 1 -0.10 0.03 0.27 0.00 0.00 0.05 -0.15 0.05 0.33 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 -- 289.4161 360.8285 360.9938 Red. masses -- 1.0331 2.3450 2.3453 Frc consts -- 0.0510 0.1799 0.1801 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.05 -0.10 0.13 0.09 0.13 0.07 2 1 -0.05 -0.09 -0.01 0.19 -0.19 0.09 0.19 0.16 0.05 3 1 -0.02 0.01 -0.07 0.06 -0.14 0.18 -0.01 0.23 0.19 4 1 0.01 -0.01 0.04 -0.05 -0.10 0.26 0.21 0.15 0.04 5 6 -0.02 0.02 0.02 -0.05 0.12 -0.12 -0.09 0.08 0.12 6 1 -0.02 0.01 -0.02 -0.20 0.07 -0.20 -0.19 0.07 0.15 7 1 0.01 0.01 0.05 -0.06 0.17 -0.16 0.01 0.21 0.21 8 1 -0.05 0.05 0.03 0.05 0.25 -0.13 -0.21 0.06 0.15 9 6 0.01 0.00 0.00 0.17 0.02 -0.04 0.02 -0.17 -0.02 10 1 -0.26 0.35 0.08 0.20 0.04 -0.19 0.04 -0.25 0.07 11 1 -0.14 -0.42 0.00 0.26 0.01 0.11 0.04 -0.25 0.05 12 1 0.45 0.08 -0.09 0.23 0.03 -0.06 -0.02 -0.22 -0.20 13 6 0.02 0.00 0.00 -0.17 -0.03 0.02 -0.02 -0.04 -0.17 14 1 0.36 0.07 -0.07 -0.23 -0.06 0.04 0.02 -0.22 -0.19 15 1 -0.19 -0.08 -0.26 -0.20 -0.19 0.06 -0.05 0.04 -0.25 16 1 -0.09 0.03 0.32 -0.27 0.11 0.00 -0.04 0.02 -0.25 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 -- 455.7090 455.7309 455.7995 Red. masses -- 2.3654 2.3654 2.3656 Frc consts -- 0.2894 0.2894 0.2896 IR Inten -- 0.2459 0.2458 0.2463 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.15 0.08 -0.13 -0.03 0.16 0.03 -0.03 2 1 -0.23 0.09 -0.08 0.12 -0.24 -0.06 0.27 0.07 -0.05 3 1 0.06 0.00 -0.29 0.18 -0.25 -0.08 0.02 0.15 0.12 4 1 0.06 -0.02 -0.29 -0.11 -0.14 0.11 0.28 0.06 -0.05 5 6 0.04 0.15 -0.02 0.10 0.05 0.12 -0.14 0.00 0.05 6 1 -0.18 0.08 -0.11 0.15 0.08 0.22 -0.28 -0.02 0.09 7 1 0.06 0.26 -0.05 0.18 0.08 0.22 0.01 0.19 0.16 8 1 0.11 0.29 -0.02 -0.08 -0.09 0.15 -0.28 -0.01 0.08 9 6 -0.06 0.02 0.15 -0.11 -0.06 -0.08 -0.05 0.11 -0.09 10 1 -0.10 0.05 0.26 -0.12 -0.14 0.17 -0.10 0.20 -0.16 11 1 -0.17 0.07 -0.04 -0.20 -0.11 -0.19 -0.09 0.21 -0.21 12 1 -0.11 0.03 0.27 -0.21 -0.10 -0.17 -0.02 0.17 0.15 13 6 -0.06 -0.14 -0.02 -0.11 0.10 0.04 0.03 -0.09 0.13 14 1 -0.11 -0.29 -0.03 -0.21 0.16 0.06 -0.02 0.15 0.16 15 1 -0.12 -0.24 -0.05 -0.13 -0.14 0.13 0.07 -0.19 0.23 16 1 -0.18 0.05 -0.11 -0.21 0.22 0.06 0.04 -0.15 0.23 17 7 0.12 -0.05 0.07 0.09 0.09 -0.08 0.01 -0.11 -0.10 10 11 12 A A A Frequencies -- 735.9322 939.8906 939.9541 Red. masses -- 4.0019 2.6870 2.6874 Frc consts -- 1.2770 1.3985 1.3989 IR Inten -- 0.0000 21.8414 21.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.08 -0.14 -0.15 0.07 0.06 0.09 -0.04 -0.12 2 1 0.19 -0.07 -0.14 0.14 -0.09 -0.03 0.35 -0.11 -0.19 3 1 0.20 -0.07 -0.13 -0.10 -0.02 0.13 -0.04 0.03 0.14 4 1 0.19 -0.08 -0.13 -0.24 0.09 0.24 0.05 -0.01 0.08 5 6 -0.21 -0.15 -0.06 -0.02 -0.02 -0.07 0.11 0.13 0.03 6 1 -0.19 -0.15 -0.05 0.03 0.04 0.13 0.34 0.20 0.09 7 1 -0.20 -0.14 -0.05 0.19 0.12 0.16 0.00 -0.10 0.00 8 1 -0.19 -0.14 -0.06 -0.35 -0.24 -0.02 0.04 -0.08 0.02 9 6 0.06 -0.03 0.25 0.08 -0.01 0.19 -0.02 0.00 0.13 10 1 0.06 -0.02 0.24 0.04 -0.02 0.33 0.06 -0.01 -0.17 11 1 0.05 -0.02 0.24 -0.08 -0.01 -0.04 0.14 -0.04 0.40 12 1 0.05 -0.03 0.24 -0.03 -0.05 0.13 0.09 -0.01 -0.06 13 6 -0.06 0.25 -0.05 0.04 -0.07 -0.04 -0.03 -0.11 0.01 14 1 -0.05 0.23 -0.06 -0.11 0.27 0.02 0.08 0.11 0.00 15 1 -0.06 0.24 -0.04 0.07 -0.37 0.15 0.06 0.16 0.01 16 1 -0.04 0.24 -0.05 -0.05 -0.01 0.11 0.15 -0.40 0.10 17 7 0.00 0.00 0.00 0.08 0.05 -0.22 -0.22 0.04 -0.07 13 14 15 A A A Frequencies -- 940.0043 1076.7431 1076.8469 Red. masses -- 2.6873 1.1939 1.1939 Frc consts -- 1.3990 0.8155 0.8157 IR Inten -- 21.8350 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.04 0.01 -0.02 0.02 0.02 0.07 -0.01 2 1 0.03 0.11 0.03 -0.12 0.09 0.07 0.02 -0.19 -0.04 3 1 -0.30 0.19 0.21 -0.03 0.06 -0.05 0.25 -0.21 -0.11 4 1 0.26 0.00 -0.13 0.11 -0.03 -0.13 -0.36 0.04 0.21 5 6 0.16 0.06 0.03 -0.02 0.05 -0.06 0.03 -0.02 -0.04 6 1 -0.17 -0.03 -0.02 0.31 0.18 0.19 -0.16 -0.04 0.08 7 1 0.25 0.25 0.06 0.04 -0.13 0.13 0.23 0.20 0.12 8 1 0.05 0.14 0.06 -0.25 -0.31 -0.05 -0.22 -0.04 0.01 9 6 0.00 -0.06 0.03 -0.05 -0.05 0.01 0.00 -0.05 0.00 10 1 -0.07 0.13 -0.23 -0.05 0.09 -0.38 -0.07 0.10 -0.17 11 1 0.00 0.12 -0.08 0.11 0.11 0.15 0.01 0.12 -0.08 12 1 0.11 0.03 0.41 0.17 0.04 0.20 0.08 0.02 0.27 13 6 -0.06 0.19 -0.07 0.06 0.02 0.03 -0.05 0.00 0.06 14 1 -0.04 0.32 -0.06 -0.09 -0.25 0.04 0.18 -0.26 -0.01 15 1 -0.01 0.13 0.04 -0.08 -0.20 -0.06 -0.06 0.38 -0.15 16 1 0.05 -0.02 0.06 -0.14 0.36 -0.11 0.10 -0.14 -0.12 17 7 -0.03 -0.23 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.8987 1183.6391 1183.7255 Red. masses -- 1.1939 1.3054 1.3054 Frc consts -- 0.8158 1.0776 1.0777 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.06 -0.01 0.06 -0.05 -0.05 -0.05 -0.04 2 1 -0.38 0.08 0.17 0.21 -0.18 -0.13 0.24 0.04 -0.10 3 1 0.19 -0.05 -0.28 0.08 -0.12 0.08 -0.26 0.12 0.23 4 1 -0.03 -0.06 -0.19 -0.24 0.08 0.24 0.20 0.02 0.03 5 6 0.03 -0.03 -0.03 0.01 -0.05 0.07 0.05 -0.05 -0.04 6 1 -0.19 -0.07 0.05 -0.21 -0.15 -0.17 -0.24 -0.10 0.05 7 1 0.22 0.21 0.10 -0.08 0.07 -0.13 0.26 0.24 0.09 8 1 -0.19 0.00 0.02 0.24 0.25 0.05 -0.20 0.03 0.02 9 6 -0.06 0.04 0.02 -0.08 -0.03 0.01 -0.02 0.08 0.01 10 1 0.09 -0.10 -0.17 -0.01 0.01 -0.35 0.11 -0.13 0.10 11 1 0.14 -0.09 0.39 0.13 0.05 0.27 0.03 -0.15 0.22 12 1 0.07 0.01 -0.30 0.16 0.03 0.02 -0.05 0.00 -0.36 13 6 -0.02 -0.01 -0.04 0.08 0.01 -0.03 0.02 0.02 0.08 14 1 -0.03 0.28 -0.02 -0.16 0.03 0.03 0.05 -0.36 0.04 15 1 0.08 -0.06 0.11 0.01 -0.35 0.05 -0.11 0.09 -0.14 16 1 0.03 -0.15 0.12 -0.12 0.28 0.02 -0.03 0.20 -0.17 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 -- 1305.6501 1305.6900 1305.7462 Red. masses -- 2.0669 2.0674 2.0676 Frc consts -- 2.0760 2.0766 2.0770 IR Inten -- 1.0867 1.0880 1.0869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.03 -0.01 -0.01 0.09 0.07 0.08 0.03 2 1 0.18 -0.21 -0.11 -0.16 0.08 0.13 -0.22 -0.19 0.07 3 1 0.09 -0.18 0.12 0.04 0.06 -0.21 0.28 -0.13 -0.18 4 1 -0.14 0.10 0.20 0.05 -0.06 -0.23 -0.32 -0.02 -0.04 5 6 -0.07 0.08 -0.02 -0.03 0.00 0.10 0.05 0.05 0.01 6 1 0.32 0.19 0.06 0.06 -0.06 -0.28 -0.01 0.03 -0.01 7 1 -0.11 -0.28 0.11 -0.27 -0.06 -0.21 -0.03 -0.08 -0.02 8 1 0.06 -0.28 -0.08 0.34 0.12 0.03 -0.03 -0.07 0.01 9 6 -0.07 0.08 -0.01 -0.04 0.00 0.07 0.07 0.07 0.01 10 1 0.16 -0.21 -0.04 0.06 -0.05 -0.17 0.09 -0.07 0.33 11 1 0.05 -0.17 0.29 0.02 0.01 0.15 -0.14 -0.22 -0.15 12 1 0.07 0.04 -0.30 0.11 0.00 -0.13 -0.26 -0.04 -0.18 13 6 -0.06 0.05 -0.01 -0.03 0.01 0.10 0.08 0.06 0.03 14 1 0.12 0.02 -0.05 0.19 -0.29 0.02 -0.18 -0.23 0.06 15 1 0.02 0.12 0.06 -0.14 0.26 -0.19 -0.12 -0.24 -0.11 16 1 0.09 -0.19 0.02 0.09 -0.01 -0.27 -0.07 0.30 -0.07 17 7 0.14 -0.17 0.04 0.06 0.00 -0.21 -0.16 -0.15 -0.04 22 23 24 A A A Frequencies -- 1454.8324 1454.8397 1454.9405 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4274 1.4274 1.4276 IR Inten -- 5.4019 5.3931 5.4000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.02 0.01 0.01 -0.07 0.02 0.04 2 1 0.10 -0.05 -0.02 0.14 -0.08 -0.04 0.42 -0.15 -0.09 3 1 0.08 -0.06 -0.10 0.09 -0.10 -0.09 0.24 -0.23 -0.30 4 1 0.08 0.00 -0.11 0.10 0.01 -0.09 0.35 0.03 -0.29 5 6 -0.06 -0.05 -0.02 -0.04 -0.02 -0.01 0.01 0.00 0.00 6 1 0.39 0.10 0.13 0.23 0.07 0.09 -0.04 -0.01 0.01 7 1 0.23 0.32 0.18 0.14 0.16 0.13 0.00 -0.01 -0.01 8 1 0.33 0.29 -0.05 0.18 0.14 -0.04 -0.04 0.00 0.01 9 6 -0.01 0.01 -0.06 0.01 0.00 0.05 0.01 -0.01 0.03 10 1 -0.03 -0.11 0.34 0.03 0.09 -0.27 0.00 0.08 -0.17 11 1 0.18 -0.09 0.28 -0.17 0.04 -0.25 -0.10 0.05 -0.16 12 1 0.03 0.09 0.33 -0.06 -0.08 -0.29 -0.04 -0.05 -0.16 13 6 0.00 0.01 0.00 0.02 -0.07 0.01 -0.01 0.05 -0.02 14 1 -0.01 -0.06 0.00 -0.07 0.39 0.06 0.03 -0.28 -0.05 15 1 -0.02 -0.06 0.00 0.03 0.35 -0.16 -0.02 -0.28 0.13 16 1 0.03 -0.03 0.01 -0.21 0.32 -0.10 0.15 -0.23 0.11 17 7 -0.03 -0.01 -0.02 -0.01 -0.03 0.02 -0.02 0.02 0.02 25 26 27 A A A Frequencies -- 1486.8061 1486.8331 1486.9225 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3595 1.3595 1.3597 IR Inten -- 0.0001 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.01 0.02 -0.02 2 1 -0.09 -0.06 0.01 0.03 0.40 0.02 -0.25 -0.12 0.03 3 1 0.03 -0.09 0.11 0.11 -0.13 -0.16 0.11 -0.27 0.29 4 1 0.09 0.02 -0.01 0.15 0.10 0.36 0.27 0.08 0.03 5 6 0.01 -0.02 0.02 -0.02 0.02 0.02 0.00 0.00 0.00 6 1 0.26 0.01 -0.12 0.04 -0.07 -0.40 0.00 0.00 -0.01 7 1 -0.12 0.28 -0.32 0.11 0.19 0.10 0.00 0.00 0.00 8 1 -0.29 0.05 0.09 0.13 -0.36 -0.05 0.00 -0.01 0.00 9 6 0.02 0.02 0.00 0.02 0.01 0.00 0.02 -0.03 -0.01 10 1 0.07 0.01 -0.20 -0.05 0.13 -0.09 -0.25 0.32 0.09 11 1 -0.09 -0.35 0.04 0.01 -0.17 0.09 0.18 0.15 0.16 12 1 -0.25 -0.01 0.18 -0.25 -0.04 0.06 -0.23 -0.10 -0.14 13 6 -0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.03 14 1 0.31 -0.08 -0.09 -0.23 -0.05 0.05 0.17 0.22 0.00 15 1 0.22 0.04 0.31 -0.05 0.07 -0.13 -0.15 -0.23 -0.07 16 1 -0.14 0.17 0.00 0.01 -0.07 0.16 0.15 -0.05 -0.38 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 -- 1501.8036 1501.8119 1511.9794 Red. masses -- 1.0343 1.0344 1.1773 Frc consts -- 1.3745 1.3745 1.5857 IR Inten -- 0.0003 0.0002 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.05 0.02 0.03 2 1 0.04 0.33 0.02 0.22 0.08 -0.03 0.26 -0.10 -0.05 3 1 0.09 -0.09 -0.16 -0.10 0.24 -0.24 0.15 -0.15 -0.19 4 1 0.09 0.07 0.29 -0.25 -0.07 -0.04 0.22 0.02 -0.19 5 6 0.01 -0.01 -0.02 -0.01 0.02 -0.02 0.05 0.04 0.01 6 1 -0.03 0.06 0.33 -0.22 -0.02 0.08 -0.26 -0.06 -0.09 7 1 -0.10 -0.17 -0.07 0.10 -0.21 0.26 -0.15 -0.21 -0.13 8 1 -0.09 0.30 0.04 0.25 -0.05 -0.07 -0.21 -0.18 0.04 9 6 0.00 0.02 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.06 10 1 0.19 -0.18 -0.17 -0.11 0.21 -0.11 -0.02 -0.10 0.27 11 1 -0.16 -0.28 -0.07 0.05 -0.18 0.15 0.16 -0.06 0.23 12 1 0.00 0.05 0.20 -0.34 -0.07 0.05 0.04 0.08 0.27 13 6 0.00 0.01 0.02 -0.02 0.00 0.00 0.01 -0.06 0.01 14 1 0.00 0.20 0.03 0.34 0.04 -0.07 -0.04 0.28 0.05 15 1 -0.19 -0.19 -0.16 0.11 -0.09 0.22 0.03 0.26 -0.12 16 1 0.16 -0.10 -0.27 -0.05 0.13 -0.19 -0.15 0.22 -0.09 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 -- 1531.8232 1531.8505 1531.9162 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4628 1.4629 1.4630 IR Inten -- 53.4288 53.4292 53.4094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.00 2 1 0.05 0.09 0.00 0.27 -0.03 -0.06 0.10 0.39 0.01 3 1 0.00 0.03 -0.08 -0.15 0.30 -0.21 0.10 -0.05 -0.27 4 1 -0.04 0.01 0.07 -0.33 -0.10 -0.12 0.01 0.06 0.32 5 6 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 0.01 6 1 0.05 0.08 0.34 0.27 0.01 -0.19 0.10 0.02 -0.01 7 1 -0.16 -0.14 -0.18 -0.07 0.29 -0.25 -0.04 0.08 -0.10 8 1 -0.17 0.35 0.07 -0.26 -0.08 0.06 -0.10 0.04 0.03 9 6 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 10 1 -0.23 0.32 0.02 -0.07 0.09 0.02 -0.08 -0.01 0.27 11 1 0.17 0.04 0.22 0.05 0.05 0.04 0.10 0.39 -0.06 12 1 -0.30 -0.10 -0.12 -0.06 -0.03 -0.06 0.26 0.00 -0.24 13 6 0.01 0.00 -0.01 0.00 0.01 0.02 -0.02 0.00 0.00 14 1 -0.26 -0.17 0.03 -0.08 0.22 0.05 0.30 -0.03 -0.07 15 1 0.03 0.22 -0.08 -0.21 -0.16 -0.20 0.15 -0.04 0.24 16 1 -0.06 -0.03 0.32 0.17 -0.14 -0.21 -0.10 0.17 -0.10 17 7 0.04 -0.03 -0.02 0.02 -0.02 0.05 -0.03 -0.04 0.00 34 35 36 A A A Frequencies -- 3087.0507 3087.1115 3087.1166 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7850 5.7852 5.7852 IR Inten -- 1.0649 1.0655 1.0642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 2 1 -0.04 0.02 -0.18 -0.02 0.01 -0.08 0.11 -0.05 0.44 3 1 0.14 0.10 0.04 0.06 0.05 0.02 -0.36 -0.27 -0.11 4 1 0.04 -0.18 0.04 0.01 -0.07 0.02 -0.09 0.44 -0.10 5 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 0.47 -0.10 -0.01 0.06 -0.01 -0.01 0.02 -0.01 7 1 0.38 -0.15 -0.28 0.04 -0.02 -0.03 0.03 -0.01 -0.02 8 1 0.10 -0.06 0.49 0.01 -0.01 0.04 0.00 0.00 0.02 9 6 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.02 10 1 0.08 0.06 0.02 0.31 0.23 0.08 0.23 0.17 0.06 11 1 -0.09 0.03 0.06 -0.31 0.12 0.20 -0.23 0.08 0.15 12 1 0.02 -0.11 0.02 0.08 -0.37 0.07 0.06 -0.29 0.05 13 6 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 14 1 -0.04 0.01 -0.20 0.09 -0.03 0.40 -0.04 0.01 -0.19 15 1 -0.16 0.05 0.11 0.33 -0.11 -0.23 -0.15 0.05 0.10 16 1 0.15 0.10 0.04 -0.34 -0.23 -0.10 0.15 0.10 0.04 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 -- 3095.6502 3188.2698 3188.3108 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8297 6.6406 6.6408 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 0.01 -0.01 0.01 -0.03 -0.05 -0.01 2 1 0.07 -0.03 0.28 -0.03 0.01 -0.13 0.03 -0.02 0.13 3 1 -0.22 -0.17 -0.07 -0.03 -0.02 -0.01 0.37 0.28 0.12 4 1 -0.06 0.28 -0.06 -0.02 0.10 -0.02 -0.07 0.33 -0.08 5 6 -0.02 -0.01 -0.01 -0.01 0.04 -0.05 -0.03 0.03 0.03 6 1 -0.07 0.27 -0.06 0.10 -0.40 0.08 0.06 -0.27 0.06 7 1 0.22 -0.09 -0.16 -0.03 0.01 0.01 0.38 -0.15 -0.27 8 1 0.06 -0.03 0.28 0.09 -0.05 0.44 -0.05 0.03 -0.20 9 6 0.01 0.00 0.02 -0.03 -0.04 0.00 0.02 0.01 0.00 10 1 -0.23 -0.17 -0.06 0.35 0.25 0.09 -0.16 -0.12 -0.04 11 1 0.23 -0.08 -0.15 0.09 -0.04 -0.06 -0.11 0.04 0.07 12 1 -0.06 0.28 -0.05 -0.07 0.31 -0.06 0.02 -0.06 0.01 13 6 -0.01 0.02 0.00 0.04 0.01 0.03 0.04 0.01 -0.02 14 1 0.06 -0.02 0.28 -0.06 0.02 -0.30 0.02 0.00 0.07 15 1 0.23 -0.08 -0.16 -0.06 0.02 0.05 -0.27 0.09 0.19 16 1 -0.23 -0.16 -0.07 -0.32 -0.22 -0.09 -0.22 -0.15 -0.07 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 -- 3188.3353 3189.1949 3189.2208 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6409 6.6525 6.6526 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.00 -0.04 0.03 0.03 0.02 0.03 2 1 0.11 -0.05 0.44 -0.06 0.02 -0.25 -0.07 0.04 -0.31 3 1 0.08 0.07 0.02 0.11 0.07 0.04 -0.30 -0.23 -0.09 4 1 0.06 -0.34 0.07 -0.07 0.38 -0.08 0.02 -0.07 0.02 5 6 -0.01 0.01 0.01 0.00 0.02 -0.04 -0.03 0.03 0.02 6 1 0.01 -0.03 0.01 0.06 -0.25 0.05 0.07 -0.28 0.07 7 1 0.10 -0.04 -0.07 -0.10 0.05 0.07 0.29 -0.11 -0.21 8 1 -0.02 0.01 -0.08 0.07 -0.04 0.38 -0.02 0.02 -0.08 9 6 0.04 -0.04 -0.01 0.04 0.02 -0.01 0.02 -0.04 -0.01 10 1 -0.06 -0.05 -0.02 -0.32 -0.24 -0.08 0.06 0.03 0.01 11 1 -0.37 0.13 0.25 -0.21 0.09 0.14 -0.24 0.08 0.16 12 1 -0.07 0.37 -0.07 0.04 -0.13 0.02 -0.07 0.36 -0.07 13 6 -0.01 0.01 0.05 -0.04 0.00 0.02 -0.02 -0.01 -0.04 14 1 -0.08 0.03 -0.35 -0.03 0.01 -0.12 0.08 -0.03 0.39 15 1 0.27 -0.09 -0.19 0.31 -0.11 -0.22 -0.07 0.02 0.04 16 1 -0.02 -0.01 0.00 0.22 0.15 0.07 0.26 0.17 0.07 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 -- 3194.2494 3194.2752 3194.2952 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6655 6.6656 6.6657 IR Inten -- 0.7936 0.7934 0.7933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 -0.03 -0.01 -0.04 0.02 0.00 0.03 2 1 -0.05 0.01 -0.18 0.09 -0.04 0.35 -0.06 0.03 -0.27 3 1 0.24 0.17 0.08 0.26 0.20 0.08 -0.16 -0.13 -0.05 4 1 -0.10 0.47 -0.11 0.01 -0.05 0.00 0.00 0.04 -0.01 5 6 0.02 -0.04 0.02 -0.02 0.03 -0.01 -0.02 0.01 0.05 6 1 -0.09 0.39 -0.08 0.07 -0.27 0.06 0.01 -0.07 0.02 7 1 -0.08 0.03 0.07 0.13 -0.05 -0.10 0.35 -0.14 -0.25 8 1 -0.05 0.03 -0.27 0.02 -0.01 0.13 -0.08 0.05 -0.38 9 6 -0.01 -0.05 0.00 -0.05 0.00 0.01 -0.03 0.02 0.01 10 1 0.28 0.20 0.07 0.27 0.20 0.07 0.04 0.04 0.01 11 1 -0.06 0.01 0.04 0.31 -0.12 -0.21 0.24 -0.09 -0.16 12 1 -0.09 0.42 -0.08 0.01 -0.06 0.01 0.04 -0.22 0.04 13 6 -0.02 0.00 0.01 -0.05 -0.01 -0.02 -0.02 0.01 0.06 14 1 -0.01 0.00 -0.03 0.04 -0.02 0.22 -0.10 0.03 -0.43 15 1 0.11 -0.04 -0.08 0.20 -0.07 -0.15 0.32 -0.11 -0.22 16 1 0.11 0.08 0.03 0.38 0.26 0.11 -0.04 -0.03 0.00 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 -- 390.85044 390.85094 390.85721 X 0.88479 -0.46593 -0.00758 Y 0.46585 0.88480 -0.01065 Z 0.01167 0.00589 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61747 4.61747 4.61739 Zero-point vibrational energy 430834.9 (Joules/Mol) 102.97201 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.02 415.37 416.00 416.40 519.15 (Kelvin) 519.39 655.66 655.69 655.79 1058.84 1352.29 1352.38 1352.45 1549.19 1549.34 1549.42 1702.99 1703.11 1878.54 1878.59 1878.68 2093.18 2093.19 2093.33 2139.18 2139.22 2139.35 2160.76 2160.77 2175.40 2203.95 2203.99 2204.08 4441.57 4441.66 4441.67 4453.94 4587.20 4587.26 4587.30 4588.53 4588.57 4595.81 4595.84 4595.87 Zero-point correction= 0.164096 (Hartree/Particle) Thermal correction to Energy= 0.170743 Thermal correction to Enthalpy= 0.171687 Thermal correction to Gibbs Free Energy= 0.135167 Sum of electronic and zero-point Energies= -214.017177 Sum of electronic and thermal Energies= -214.010530 Sum of electronic and thermal Enthalpies= -214.009586 Sum of electronic and thermal Free Energies= -214.046106 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.143 24.851 76.863 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.365 18.889 12.446 Vibration 1 0.631 1.862 2.292 Vibration 2 0.685 1.695 1.482 Vibration 3 0.686 1.694 1.479 Vibration 4 0.686 1.693 1.477 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 0.779 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.672460D-62 -62.172333 -143.157088 Total V=0 0.202575D+14 13.306585 30.639544 Vib (Bot) 0.306651D-74 -74.513356 -171.573342 Vib (Bot) 1 0.109321D+01 0.038704 0.089119 Vib (Bot) 2 0.662868D+00 -0.178573 -0.411180 Vib (Bot) 3 0.661718D+00 -0.179327 -0.412916 Vib (Bot) 4 0.660966D+00 -0.179821 -0.414053 Vib (Bot) 5 0.507691D+00 -0.294400 -0.677882 Vib (Bot) 6 0.507403D+00 -0.294647 -0.678450 Vib (Bot) 7 0.374560D+00 -0.426479 -0.982004 Vib (Bot) 8 0.374535D+00 -0.426507 -0.982070 Vib (Bot) 9 0.374458D+00 -0.426597 -0.982276 Vib (V=0) 0.923767D+01 0.965563 2.223290 Vib (V=0) 1 0.170213D+01 0.230992 0.531879 Vib (V=0) 2 0.133030D+01 0.123949 0.285402 Vib (V=0) 3 0.132938D+01 0.123649 0.284713 Vib (V=0) 4 0.132878D+01 0.123453 0.284261 Vib (V=0) 5 0.121257D+01 0.083705 0.192739 Vib (V=0) 6 0.121236D+01 0.083632 0.192569 Vib (V=0) 7 0.112474D+01 0.051051 0.117548 Vib (V=0) 8 0.112472D+01 0.051045 0.117535 Vib (V=0) 9 0.112467D+01 0.051027 0.117494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874715D+05 4.941866 11.379068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003913 0.000005836 0.000009897 2 1 0.000000831 -0.000001760 -0.000014774 3 1 -0.000011651 0.000013739 0.000002448 4 1 -0.000001699 -0.000015457 0.000002005 5 6 -0.000004341 0.000008023 -0.000002728 6 1 -0.000013218 -0.000006877 0.000007874 7 1 0.000008797 0.000002709 0.000007288 8 1 0.000004780 0.000003477 -0.000016947 9 6 0.000004806 0.000002032 -0.000014950 10 1 -0.000012771 0.000004021 -0.000000446 11 1 0.000011076 0.000007046 0.000008548 12 1 -0.000004088 -0.000016228 0.000005628 13 6 -0.000001152 -0.000008841 0.000001655 14 1 0.000004509 -0.000002403 -0.000006861 15 1 0.000011293 0.000006160 0.000009746 16 1 -0.000014314 0.000001967 -0.000000721 17 7 0.000013230 -0.000003446 0.000002341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016947 RMS 0.000008384 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 --- 0.00128 0.00337 0.00338 0.00339 0.01071 Eigenvalues --- 0.01072 0.01713 0.01713 0.01714 0.05295 Eigenvalues --- 0.06374 0.06375 0.06376 0.06861 0.06862 Eigenvalues --- 0.06863 0.07901 0.07902 0.10818 0.10819 Eigenvalues --- 0.10819 0.11208 0.11208 0.11209 0.13244 Eigenvalues --- 0.13245 0.19574 0.19575 0.19576 0.23927 Eigenvalues --- 0.42135 0.42136 0.42137 0.61862 0.67065 Eigenvalues --- 0.67069 0.67074 0.77892 0.77894 0.77894 Eigenvalues --- 0.90600 0.90602 0.90605 0.94088 0.94089 Angle between quadratic step and forces= 76.93 degrees. Linear search not attempted -- first point. TrRot= 0.000013 0.000001 -0.000002 0.000003 -0.000010 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.25461 0.00000 0.00000 -0.00007 -0.00008 2.25453 Y1 0.75281 0.00001 0.00000 0.00012 0.00014 0.75295 Z1 1.57676 0.00001 0.00000 0.00010 0.00012 1.57688 X2 1.77026 0.00000 0.00000 -0.00008 -0.00011 1.77016 Y2 0.55705 0.00000 0.00000 -0.00031 -0.00030 0.55675 Z2 3.56957 -0.00001 0.00000 0.00001 0.00003 3.56960 X3 3.83682 -0.00001 0.00000 0.00012 0.00013 3.83695 Y3 -0.48132 0.00001 0.00000 0.00052 0.00055 -0.48078 Z3 1.11009 0.00000 0.00000 -0.00008 -0.00005 1.11005 X4 2.73844 0.00000 0.00000 -0.00038 -0.00040 2.73804 Y4 2.71079 -0.00002 0.00000 0.00022 0.00024 2.71103 Z4 1.15667 0.00000 0.00000 0.00042 0.00044 1.15712 X5 -2.20729 0.00000 0.00000 -0.00004 -0.00004 -2.20733 Y5 1.69434 0.00001 0.00000 -0.00007 -0.00008 1.69426 Z5 0.62719 0.00000 0.00000 -0.00016 -0.00018 0.62701 X6 -1.68875 -0.00001 0.00000 -0.00037 -0.00038 -1.68913 Y6 3.64505 -0.00001 0.00000 -0.00003 -0.00004 3.64501 Z6 0.21485 0.00001 0.00000 -0.00023 -0.00025 0.21460 X7 -3.82424 0.00001 0.00000 0.00001 0.00002 -3.82422 Y7 1.13570 0.00000 0.00000 -0.00032 -0.00034 1.13536 Z7 -0.52068 0.00001 0.00000 -0.00004 -0.00008 -0.52076 X8 -2.65713 0.00000 0.00000 0.00002 0.00000 -2.65714 Y8 1.49090 0.00000 0.00000 0.00005 0.00004 1.49094 Z8 2.62731 -0.00002 0.00000 -0.00018 -0.00021 2.62711 X9 0.64411 0.00000 0.00000 0.00012 0.00016 0.64427 Y9 0.26245 0.00000 0.00000 -0.00006 -0.00005 0.26240 Z9 -2.76625 -0.00001 0.00000 -0.00001 0.00000 -2.76626 X10 2.23959 -0.00001 0.00000 -0.00054 -0.00049 2.23910 Y10 -0.96688 0.00000 0.00000 -0.00078 -0.00077 -0.96765 Z10 -3.19916 0.00000 0.00000 -0.00022 -0.00020 -3.19936 X11 -0.99468 0.00001 0.00000 -0.00017 -0.00012 -0.99480 Y11 -0.28616 0.00001 0.00000 0.00087 0.00087 -0.28529 Z11 -3.88769 0.00001 0.00000 0.00004 0.00003 -3.88766 X12 1.13936 0.00000 0.00000 0.00100 0.00103 1.14039 Y12 2.22454 -0.00002 0.00000 -0.00029 -0.00028 2.22426 Z12 -3.15256 0.00001 0.00000 0.00021 0.00022 -3.15235 X13 -0.69143 0.00000 0.00000 0.00004 0.00007 -0.69137 Y13 -2.70961 -0.00001 0.00000 0.00001 0.00001 -2.70960 Z13 0.56231 0.00000 0.00000 0.00005 0.00004 0.56235 X14 -1.15393 0.00000 0.00000 0.00094 0.00095 -1.15299 Y14 -2.87864 0.00000 0.00000 -0.00017 -0.00018 -2.87882 Z14 2.56273 -0.00001 0.00000 0.00022 0.00020 2.56294 X15 -2.31954 0.00001 0.00000 -0.00051 -0.00048 -2.32002 Y15 -3.23456 0.00001 0.00000 0.00038 0.00037 -3.23419 Z15 -0.58570 0.00001 0.00000 0.00075 0.00073 -0.58497 X16 0.91421 -0.00001 0.00000 -0.00040 -0.00036 0.91385 Y16 -3.91639 0.00000 0.00000 -0.00018 -0.00017 -3.91657 Z16 0.10431 0.00000 0.00000 -0.00084 -0.00083 0.10348 X17 -0.00005 0.00001 0.00000 0.00008 0.00010 0.00004 Y17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.773474D-08 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 Wed Oct 16 18:21:12 2013.