Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17488. 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 14-Oct-2013 ****************************************** Default route: MaxDisk=10GB ----------------------------------------- # 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; ----------------- frequency [NMe4]+ ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00012 0.00004 -0.00004 C -1.49371 -0.00602 -0.21843 H -1.69791 -0.27415 -1.25519 H -1.94567 -0.73679 0.45252 H -1.8857 0.98875 -0.00574 C 0.29754 0.37045 1.43268 H -0.1674 -0.36367 2.09093 H 1.37775 0.37283 1.57927 H -0.10898 1.362 1.63245 C 0.55661 -1.37266 -0.29072 H 0.33744 -1.63045 -1.327 H 1.63463 -1.35723 -0.12944 H 0.08853 -2.09284 0.38058 C 0.63963 1.00816 -0.92355 H 0.2309 1.99502 -0.70591 H 1.717 1.00489 -0.7572 H 0.41982 0.73175 -1.95492 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 -0.000118 0.000042 -0.000038 2 6 0 -1.493712 -0.006020 -0.218432 3 1 0 -1.697910 -0.274153 -1.255186 4 1 0 -1.945667 -0.736789 0.452517 5 1 0 -1.885700 0.988753 -0.005735 6 6 0 0.297538 0.370448 1.432681 7 1 0 -0.167401 -0.363668 2.090926 8 1 0 1.377747 0.372829 1.579267 9 1 0 -0.108981 1.362004 1.632451 10 6 0 0.556614 -1.372658 -0.290715 11 1 0 0.337443 -1.630446 -1.326998 12 1 0 1.634631 -1.357231 -0.129443 13 1 0 0.088530 -2.092836 0.380579 14 6 0 0.639630 1.008160 -0.923547 15 1 0 0.230903 1.995022 -0.705913 16 1 0 1.716995 1.004887 -0.757202 17 1 0 0.419819 0.731754 -1.954918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509489 0.000000 3 H 2.129102 1.090161 0.000000 4 H 2.129058 1.090165 1.786523 0.000000 5 H 2.129085 1.090169 1.786428 1.786361 0.000000 6 C 1.509465 2.465051 3.409098 2.686757 2.686609 7 H 2.128943 2.687033 3.680616 2.446596 3.029452 8 H 2.128776 3.408889 4.232301 3.680475 3.679902 9 H 2.128805 2.686026 3.679695 3.028298 2.445343 10 C 1.509553 2.465109 2.686968 2.686658 3.409160 11 H 2.129146 2.687156 2.446906 3.029503 3.680802 12 H 2.128694 3.408844 3.680514 3.679967 4.232219 13 H 2.129053 2.686467 3.028977 2.445812 3.680083 14 C 1.509453 2.465136 2.686709 3.409129 2.687015 15 H 2.128750 2.686281 3.028395 3.679974 2.445983 16 H 2.128729 3.408936 3.680422 4.232251 3.680268 17 H 2.129156 2.687247 2.446681 3.680745 3.029980 6 7 8 9 10 6 C 0.000000 7 H 1.090129 0.000000 8 H 1.090112 1.786534 0.000000 9 H 1.090114 1.786493 1.786521 0.000000 10 C 2.464880 2.685977 2.686600 3.408806 0.000000 11 H 3.408958 3.679918 3.679908 4.232303 1.090125 12 H 2.685689 3.027297 2.445156 3.679496 1.090123 13 H 2.686703 2.445569 3.029594 3.679961 1.090135 14 C 2.464856 3.408850 2.685617 2.686773 2.464886 15 H 2.686497 3.680268 3.028004 2.446258 3.408775 16 H 2.685695 3.679093 2.444110 3.028558 2.686413 17 H 3.409006 4.232450 3.679255 3.680497 2.686417 11 12 13 14 15 11 H 0.000000 12 H 1.786472 0.000000 13 H 1.786500 1.786523 0.000000 14 C 2.686323 2.686206 3.408905 0.000000 15 H 3.679825 3.679724 4.232177 1.090100 0.000000 16 H 3.028665 2.445499 3.679991 1.090136 1.786468 17 H 2.445620 3.028529 3.680028 1.090157 1.786491 16 17 16 H 0.000000 17 H 1.786558 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 0.000118 -0.000042 -0.000038 2 6 0 1.493672 0.005159 -0.218729 3 1 0 1.697775 0.271937 -1.255851 4 1 0 1.946047 0.736574 0.451234 5 1 0 1.885307 -0.989507 -0.004885 6 6 0 -0.297406 -0.368569 1.433193 7 1 0 0.167951 0.366172 2.090445 8 1 0 -1.377588 -0.370341 1.579991 9 1 0 0.108759 -1.360039 1.634103 10 6 0 -0.556127 1.372520 -0.292294 11 1 0 -0.337055 1.628947 -1.328936 12 1 0 -1.634118 1.357719 -0.130795 13 1 0 -0.087627 2.093337 0.378023 14 6 0 -0.640209 -1.009041 -0.922183 15 1 0 -0.231830 -1.995797 -0.703415 16 1 0 -1.717540 -1.005136 -0.755633 17 1 0 -0.420488 -0.733990 -1.953936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176275 4.6169605 4.6168830 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 213.0855677242 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) = -214.181278835 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 2.12D+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 1.87D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 8.88D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.05D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.40D-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= 2.27D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19641 -0.92556 -0.92554 -0.92554 -0.80746 Alpha occ. eigenvalues -- -0.69898 -0.69894 -0.69893 -0.62248 -0.62247 Alpha occ. eigenvalues -- -0.58036 -0.58036 -0.58035 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13302 -0.06864 -0.06665 -0.06662 -0.06660 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02629 -0.01161 -0.01160 Alpha virt. eigenvalues -- -0.00428 -0.00425 -0.00425 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03889 0.29163 0.29163 0.29166 0.29678 Alpha virt. eigenvalues -- 0.29679 0.37129 0.44842 0.44843 0.44846 Alpha virt. eigenvalues -- 0.54821 0.54824 0.54831 0.62474 0.62480 Alpha virt. eigenvalues -- 0.62488 0.67848 0.67852 0.67855 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73117 0.73120 0.73123 0.73828 Alpha virt. eigenvalues -- 0.73829 0.77914 0.77919 0.77922 1.03590 Alpha virt. eigenvalues -- 1.03591 1.27475 1.27495 1.27507 1.30281 Alpha virt. eigenvalues -- 1.30283 1.30285 1.58817 1.61870 1.61876 Alpha virt. eigenvalues -- 1.61878 1.63903 1.63905 1.69260 1.69271 Alpha virt. eigenvalues -- 1.69290 1.82224 1.82227 1.82232 1.83660 Alpha virt. eigenvalues -- 1.86850 1.86858 1.86869 1.90597 1.91318 Alpha virt. eigenvalues -- 1.91324 1.91328 1.92364 1.92365 2.10496 Alpha virt. eigenvalues -- 2.10502 2.10506 2.21818 2.21822 2.21829 Alpha virt. eigenvalues -- 2.40723 2.40724 2.44137 2.44141 2.44148 Alpha virt. eigenvalues -- 2.47238 2.47835 2.47839 2.47855 2.66411 Alpha virt. eigenvalues -- 2.66413 2.66418 2.71266 2.71270 2.75271 Alpha virt. eigenvalues -- 2.75275 2.75283 2.95992 3.03759 3.03772 Alpha virt. eigenvalues -- 3.03777 3.20527 3.20530 3.20532 3.23323 Alpha virt. eigenvalues -- 3.23333 3.23339 3.32453 3.32454 3.96315 Alpha virt. eigenvalues -- 4.31126 4.33173 4.33174 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780391 0.240668 -0.028829 -0.028831 -0.028828 0.240662 2 C 0.240668 4.928625 0.390119 0.390119 0.390112 -0.045901 3 H -0.028829 0.390119 0.499894 -0.023033 -0.023046 0.003860 4 H -0.028831 0.390119 -0.023033 0.499893 -0.023051 -0.002984 5 H -0.028828 0.390112 -0.023046 -0.023051 0.499930 -0.002994 6 C 0.240662 -0.045901 0.003860 -0.002984 -0.002994 4.928610 7 H -0.028834 -0.002984 0.000010 0.003150 -0.000388 0.390130 8 H -0.028848 0.003861 -0.000192 0.000010 0.000011 0.390141 9 H -0.028855 -0.002989 0.000011 -0.000390 0.003158 0.390124 10 C 0.240702 -0.045899 -0.002984 -0.002992 0.003860 -0.045924 11 H -0.028818 -0.002984 0.003149 -0.000388 0.000010 0.003860 12 H -0.028865 0.003863 0.000010 0.000011 -0.000192 -0.002991 13 H -0.028834 -0.002987 -0.000389 0.003155 0.000011 -0.002989 14 C 0.240699 -0.045894 -0.002982 0.003860 -0.002990 -0.045916 15 H -0.028853 -0.002988 -0.000389 0.000010 0.003156 -0.002984 16 H -0.028854 0.003862 0.000010 -0.000192 0.000010 -0.003000 17 H -0.028815 -0.002985 0.003151 0.000010 -0.000387 0.003860 7 8 9 10 11 12 1 N -0.028834 -0.028848 -0.028855 0.240702 -0.028818 -0.028865 2 C -0.002984 0.003861 -0.002989 -0.045899 -0.002984 0.003863 3 H 0.000010 -0.000192 0.000011 -0.002984 0.003149 0.000010 4 H 0.003150 0.000010 -0.000390 -0.002992 -0.000388 0.000011 5 H -0.000388 0.000011 0.003158 0.003860 0.000010 -0.000192 6 C 0.390130 0.390141 0.390124 -0.045924 0.003860 -0.002991 7 H 0.499878 -0.023032 -0.023039 -0.002988 0.000011 -0.000391 8 H -0.023032 0.499908 -0.023035 -0.002996 0.000010 0.003160 9 H -0.023039 -0.023035 0.499914 0.003864 -0.000192 0.000011 10 C -0.002988 -0.002996 0.003864 4.928754 0.390125 0.390126 11 H 0.000011 0.000010 -0.000192 0.390125 0.499812 -0.023030 12 H -0.000391 0.003160 0.000011 0.390126 -0.023030 0.499929 13 H 0.003155 -0.000388 0.000010 0.390115 -0.023031 -0.023038 14 C 0.003862 -0.002995 -0.002987 -0.045936 -0.002989 -0.002989 15 H 0.000010 -0.000390 0.003153 0.003864 0.000011 0.000010 16 H 0.000011 0.003165 -0.000389 -0.002993 -0.000389 0.003157 17 H -0.000192 0.000011 0.000010 -0.002991 0.003156 -0.000389 13 14 15 16 17 1 N -0.028834 0.240699 -0.028853 -0.028854 -0.028815 2 C -0.002987 -0.045894 -0.002988 0.003862 -0.002985 3 H -0.000389 -0.002982 -0.000389 0.000010 0.003151 4 H 0.003155 0.003860 0.000010 -0.000192 0.000010 5 H 0.000011 -0.002990 0.003156 0.000010 -0.000387 6 C -0.002989 -0.045916 -0.002984 -0.003000 0.003860 7 H 0.003155 0.003862 0.000010 0.000011 -0.000192 8 H -0.000388 -0.002995 -0.000390 0.003165 0.000011 9 H 0.000010 -0.002987 0.003153 -0.000389 0.000010 10 C 0.390115 -0.045936 0.003864 -0.002993 -0.002991 11 H -0.023031 -0.002989 0.000011 -0.000389 0.003156 12 H -0.023038 -0.002989 0.000010 0.003157 -0.000389 13 H 0.499867 0.003861 -0.000192 0.000010 0.000011 14 C 0.003861 4.928616 0.390129 0.390132 0.390123 15 H -0.000192 0.390129 0.499913 -0.023041 -0.023035 16 H 0.000010 0.390132 -0.023041 0.499935 -0.023033 17 H 0.000011 0.390123 -0.023035 -0.023033 0.499845 Mulliken charges: 1 1 N -0.397057 2 C -0.195618 3 H 0.181630 4 H 0.181642 5 H 0.181620 6 C -0.195564 7 H 0.181632 8 H 0.181600 9 H 0.181621 10 C -0.195709 11 H 0.181679 12 H 0.181609 13 H 0.181654 14 C -0.195603 15 H 0.181616 16 H 0.181598 17 H 0.181651 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397057 2 C 0.349274 6 C 0.349289 10 C 0.349233 14 C 0.349261 APT charges: 1 1 N -0.362853 2 C 0.190804 3 H 0.050002 4 H 0.049924 5 H 0.049902 6 C 0.190837 7 H 0.050006 8 H 0.049944 9 H 0.049970 10 C 0.190838 11 H 0.050010 12 H 0.049926 13 H 0.049949 14 C 0.190866 15 H 0.049941 16 H 0.049952 17 H 0.049983 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362853 2 C 0.340631 6 C 0.340756 10 C 0.340723 14 C 0.340742 Electronic spatial extent (au): = 447.1389 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= -0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8359 YY= -25.8387 ZZ= -25.8372 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0014 YY= -0.0014 ZZ= 0.0000 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0769 YYY= 0.5676 ZZZ= 0.7852 XYY= -0.6461 XXY= -0.0074 XXZ= -0.3078 XZZ= -0.4225 YZZ= -0.5567 YYZ= -0.4823 XYZ= -0.0803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.9300 YYYY= -171.5636 ZZZZ= -170.0963 XXXY= 0.2357 XXXZ= -1.9750 YYYX= -3.1740 YYYZ= 0.4992 ZZZX= -1.5490 ZZZY= -1.3588 XXYY= -59.3635 XXZZ= -60.8104 YYZZ= -58.1312 XXYZ= 0.8592 YYXZ= 3.5256 ZZXY= 2.9392 N-N= 2.130855677242D+02 E-N=-9.116320613587D+02 KE= 2.120121434049D+02 Exact polarizability: 47.616 -0.001 47.613 0.000 0.000 47.615 Approx polarizability: 63.538 -0.001 63.535 0.001 0.000 63.537 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.9377 0.0003 0.0005 0.0011 10.2392 23.3810 Low frequencies --- 180.4993 282.5647 285.9765 Diagonal vibrational polarizability: 1.4006330 1.4013983 1.4016877 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 -- 180.4814 282.5291 285.9681 Red. masses -- 1.0079 1.0332 1.0331 Frc consts -- 0.0193 0.0486 0.0498 IR Inten -- 0.0001 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 0.01 -0.02 0.00 0.00 -0.02 3 1 0.01 0.28 0.07 -0.03 -0.29 -0.10 -0.01 0.34 0.07 4 1 0.03 -0.20 0.20 -0.03 0.24 -0.24 0.04 -0.25 0.22 5 1 -0.04 -0.07 -0.28 0.05 0.10 0.27 -0.05 -0.09 -0.36 6 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 0.02 0.01 7 1 -0.22 0.15 -0.01 0.08 -0.06 0.00 0.07 0.00 -0.01 8 1 -0.01 -0.26 -0.07 0.02 0.03 0.03 0.02 0.06 0.04 9 1 0.23 0.11 0.08 -0.02 -0.04 -0.04 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.01 11 1 -0.25 -0.12 -0.08 0.08 0.07 0.06 0.37 0.16 0.11 12 1 0.04 0.07 0.28 -0.03 -0.05 -0.08 -0.07 -0.13 -0.43 13 1 0.21 0.04 -0.19 -0.11 -0.03 0.12 -0.33 -0.06 0.27 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 15 1 -0.22 -0.05 0.21 -0.34 -0.07 0.29 -0.09 -0.03 0.11 16 1 -0.03 0.22 -0.22 -0.05 0.33 -0.33 -0.02 0.07 -0.05 17 1 0.26 -0.17 0.01 0.38 -0.24 0.01 0.08 -0.09 0.02 4 5 6 A A A Frequencies -- 292.6248 359.9626 361.5662 Red. masses -- 1.0332 2.3411 2.3445 Frc consts -- 0.0521 0.1787 0.1806 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.01 0.00 0.18 -0.01 0.02 0.01 0.17 3 1 0.01 0.19 0.05 -0.06 0.25 0.00 0.21 0.01 0.21 4 1 0.00 -0.08 0.13 -0.13 0.24 0.01 -0.10 0.01 0.26 5 1 0.00 -0.01 -0.14 0.18 0.24 -0.04 -0.01 0.01 0.25 6 6 0.00 0.00 0.00 -0.06 -0.15 -0.05 0.16 -0.06 0.01 7 1 0.41 -0.28 0.01 -0.11 -0.25 0.09 0.24 -0.08 -0.02 8 1 0.01 0.49 0.12 -0.07 -0.19 -0.12 0.19 -0.13 0.19 9 1 -0.44 -0.20 -0.14 -0.06 -0.18 -0.18 0.25 -0.06 -0.11 10 6 -0.02 -0.01 -0.01 0.15 0.04 -0.07 -0.06 -0.05 -0.15 11 1 -0.21 -0.10 -0.07 0.26 -0.05 -0.07 -0.05 -0.20 -0.19 12 1 0.01 0.03 0.19 0.14 0.22 -0.14 -0.06 -0.11 -0.19 13 1 0.11 0.03 -0.15 0.23 0.01 -0.09 -0.13 0.08 -0.25 14 6 0.03 -0.02 0.00 -0.09 -0.06 0.13 -0.13 0.11 -0.03 15 1 -0.03 -0.02 0.07 -0.12 -0.05 0.22 -0.24 0.04 -0.15 16 1 0.01 0.04 -0.08 -0.08 0.00 0.25 -0.12 0.24 0.03 17 1 0.12 -0.07 0.00 -0.19 -0.20 0.07 -0.16 0.18 -0.02 7 8 9 A A A Frequencies -- 454.4243 455.9445 456.7500 Red. masses -- 2.3592 2.3657 2.3668 Frc consts -- 0.2870 0.2898 0.2909 IR Inten -- 0.2463 0.2471 0.2503 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 -0.05 0.11 0.05 -0.14 -0.03 -0.11 -0.02 -0.10 2 6 -0.15 0.05 -0.06 0.07 0.12 0.01 -0.11 0.01 0.11 3 1 -0.34 0.08 -0.09 0.05 0.22 0.04 0.10 0.03 0.16 4 1 -0.10 0.08 -0.14 -0.14 0.21 0.06 -0.26 0.01 0.21 5 1 -0.01 0.08 -0.15 0.30 0.20 0.00 -0.12 0.03 0.19 6 6 0.02 -0.02 0.18 -0.04 0.13 0.02 0.12 0.05 -0.06 7 1 0.09 0.02 0.09 -0.04 0.27 -0.14 0.25 0.11 -0.21 8 1 0.03 -0.03 0.30 -0.05 0.25 -0.05 0.16 0.02 0.20 9 1 0.07 0.00 0.18 -0.11 0.15 0.30 0.22 0.09 -0.07 10 6 0.11 -0.03 -0.08 0.07 -0.15 0.09 0.06 0.11 0.07 11 1 0.26 -0.23 -0.10 0.03 -0.04 0.11 0.10 0.24 0.11 12 1 0.09 0.19 -0.19 0.07 -0.14 0.13 0.06 0.29 0.10 13 1 0.18 0.00 -0.16 0.09 -0.22 0.14 0.22 -0.10 0.18 14 6 0.07 0.04 -0.11 -0.13 -0.01 -0.10 -0.01 -0.16 -0.07 15 1 0.11 0.02 -0.24 -0.27 -0.10 -0.23 0.11 -0.08 0.06 16 1 0.04 -0.06 -0.30 -0.11 0.15 -0.02 -0.02 -0.27 -0.11 17 1 0.23 0.25 -0.01 -0.16 0.08 -0.08 0.02 -0.23 -0.09 10 11 12 A A A Frequencies -- 735.6988 939.0518 939.6944 Red. masses -- 3.9981 2.6807 2.6830 Frc consts -- 1.2750 1.3928 1.3958 IR Inten -- 0.0000 21.8714 21.7778 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.11 -0.10 0.18 0.19 -0.13 0.03 2 6 0.26 0.00 -0.04 0.14 -0.03 0.02 -0.18 -0.04 0.04 3 1 0.24 0.00 -0.04 -0.25 0.05 -0.03 -0.29 0.06 0.05 4 1 0.24 0.01 -0.03 0.15 0.07 -0.09 -0.22 0.05 -0.02 5 1 0.24 -0.01 -0.03 0.33 0.01 -0.12 0.13 0.06 -0.05 6 6 -0.05 -0.06 0.25 0.03 0.04 -0.22 0.06 -0.03 -0.02 7 1 -0.04 -0.05 0.24 0.07 0.06 -0.27 -0.10 0.06 -0.01 8 1 -0.06 -0.06 0.23 0.05 0.03 -0.02 0.02 0.15 -0.36 9 1 -0.04 -0.07 0.23 0.05 0.07 -0.10 -0.15 -0.05 0.30 10 6 -0.10 0.24 -0.05 -0.07 0.08 0.02 -0.04 0.20 -0.04 11 1 -0.09 0.22 -0.06 0.16 -0.24 0.00 -0.13 0.16 -0.07 12 1 -0.10 0.22 -0.05 -0.10 0.33 -0.14 -0.03 -0.10 0.02 13 1 -0.09 0.23 -0.04 0.04 0.11 -0.09 -0.14 0.24 -0.02 14 6 -0.11 -0.17 -0.16 -0.03 -0.02 0.05 0.04 -0.05 0.00 15 1 -0.10 -0.17 -0.15 -0.01 -0.07 -0.19 -0.23 -0.22 -0.23 16 1 -0.11 -0.16 -0.15 -0.07 -0.10 -0.23 0.07 0.28 0.17 17 1 -0.10 -0.16 -0.16 0.21 0.30 0.19 -0.08 0.10 0.01 13 14 15 A A A Frequencies -- 940.3071 1074.6313 1076.1712 Red. masses -- 2.6844 1.1934 1.1938 Frc consts -- 1.3984 0.8120 0.8146 IR Inten -- 21.8503 0.0021 0.0009 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.16 0.15 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.04 0.05 -0.01 0.06 -0.05 -0.01 -0.05 -0.06 3 1 -0.24 -0.09 -0.02 0.38 -0.11 -0.02 0.25 0.12 0.04 4 1 0.34 -0.06 -0.10 0.03 -0.13 0.12 -0.40 0.03 0.12 5 1 -0.26 -0.05 -0.05 -0.37 -0.04 0.16 0.19 0.07 0.12 6 6 0.04 0.07 -0.06 0.06 -0.03 0.01 0.04 0.05 0.02 7 1 -0.10 -0.15 0.29 -0.15 0.07 0.05 -0.13 -0.12 0.33 8 1 0.02 -0.04 -0.25 0.02 0.16 -0.36 0.01 -0.05 -0.27 9 1 -0.02 0.00 -0.28 -0.18 -0.07 0.28 -0.09 -0.05 -0.17 10 6 0.06 -0.06 0.06 -0.06 -0.02 0.04 0.03 0.01 -0.01 11 1 0.02 -0.28 0.00 0.23 -0.25 0.04 -0.09 0.09 -0.02 12 1 0.05 -0.25 -0.04 -0.09 0.37 -0.15 0.04 -0.16 0.06 13 1 -0.16 0.26 -0.12 0.15 -0.03 -0.09 -0.07 0.02 0.03 14 6 -0.10 -0.16 -0.15 0.00 -0.01 0.01 -0.06 -0.01 0.05 15 1 -0.04 -0.11 -0.07 -0.03 -0.04 -0.06 0.16 0.05 -0.09 16 1 -0.10 -0.12 -0.10 0.00 0.03 -0.02 -0.12 -0.24 -0.33 17 1 -0.05 -0.09 -0.12 0.02 0.06 0.03 0.27 0.22 0.18 16 17 18 A A A Frequencies -- 1077.7368 1182.8084 1183.5971 Red. masses -- 1.1944 1.3062 1.3055 Frc consts -- 0.8173 1.0767 1.0775 IR Inten -- 0.0010 0.0002 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 -0.03 -0.02 0.00 -0.08 0.03 -0.01 -0.03 -0.08 3 1 0.04 0.08 0.02 -0.21 0.13 0.04 0.31 0.08 0.01 4 1 -0.19 0.04 0.03 -0.17 0.11 -0.07 -0.32 -0.02 0.12 5 1 0.16 0.04 0.03 0.36 0.04 -0.08 0.05 0.04 0.14 6 6 0.01 -0.05 -0.01 0.05 0.06 0.03 -0.06 0.05 0.00 7 1 0.01 0.14 -0.23 -0.10 -0.11 0.33 0.12 -0.10 0.03 8 1 0.01 0.14 -0.01 0.01 -0.07 -0.24 -0.03 -0.16 0.27 9 1 -0.04 -0.01 0.30 -0.08 -0.04 -0.19 0.14 0.08 -0.30 10 6 0.03 0.03 0.07 -0.08 -0.03 0.01 0.00 0.02 0.08 11 1 0.00 -0.33 -0.03 0.19 -0.08 0.06 0.08 -0.33 0.01 12 1 0.01 -0.19 -0.13 -0.10 0.35 -0.07 -0.03 -0.01 -0.16 13 1 -0.18 0.38 -0.16 0.18 -0.16 -0.03 -0.06 0.27 -0.14 14 6 -0.04 0.06 -0.04 0.02 0.04 -0.07 0.07 -0.04 0.00 15 1 0.22 0.24 0.31 0.01 0.10 0.23 -0.21 -0.19 -0.14 16 1 -0.03 -0.25 -0.01 0.07 0.01 0.20 0.10 0.28 0.17 17 1 0.00 -0.27 -0.12 -0.16 -0.28 -0.19 -0.15 0.06 -0.02 19 20 21 A A A Frequencies -- 1305.1127 1305.5388 1306.5121 Red. masses -- 2.0693 2.0688 2.0717 Frc consts -- 2.0767 2.0775 2.0836 IR Inten -- 1.0856 1.0898 1.1004 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.21 -0.07 0.12 0.06 0.18 0.19 -0.05 -0.11 2 6 0.00 -0.10 0.03 -0.04 -0.03 -0.09 -0.06 0.02 0.05 3 1 -0.19 0.24 0.08 0.31 0.13 0.02 -0.08 -0.09 0.01 4 1 -0.19 0.19 -0.15 -0.27 -0.09 0.13 0.18 -0.01 -0.08 5 1 0.36 0.02 -0.08 0.06 0.08 0.25 -0.02 0.00 -0.12 6 6 0.00 -0.10 0.01 -0.06 -0.03 -0.06 -0.09 0.03 0.03 7 1 -0.05 0.18 -0.25 0.13 0.01 -0.24 0.22 -0.10 -0.05 8 1 0.00 0.25 0.00 -0.01 0.07 0.29 -0.06 -0.15 0.23 9 1 0.03 -0.03 0.28 0.18 0.10 0.12 0.19 0.09 -0.21 10 6 -0.02 -0.07 0.03 -0.06 -0.03 -0.09 -0.09 0.01 0.06 11 1 0.10 -0.02 0.06 0.12 0.29 0.03 0.25 -0.21 0.07 12 1 -0.04 0.18 -0.06 -0.01 0.20 0.23 -0.12 0.24 -0.17 13 1 0.07 -0.01 -0.09 0.13 -0.33 0.11 0.22 0.01 -0.16 14 6 0.00 -0.09 0.05 -0.04 0.00 -0.07 -0.09 0.02 0.05 15 1 -0.04 -0.17 -0.25 0.08 0.10 0.16 0.26 0.13 -0.09 16 1 -0.03 0.21 -0.15 -0.02 -0.09 0.09 -0.14 -0.23 -0.26 17 1 0.02 0.30 0.15 0.05 -0.10 -0.07 0.29 0.02 0.13 22 23 24 A A A Frequencies -- 1453.1765 1454.5499 1455.3068 Red. masses -- 1.1451 1.1447 1.1448 Frc consts -- 1.4247 1.4270 1.4285 IR Inten -- 5.4707 5.3476 5.3492 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 0.01 0.00 0.04 0.00 0.01 0.01 0.03 2 6 -0.09 0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 -0.01 3 1 0.47 -0.05 0.10 0.03 0.02 0.01 -0.11 0.02 -0.02 4 1 0.42 -0.13 -0.18 0.02 0.01 -0.03 -0.12 0.02 0.06 5 1 0.44 0.17 -0.11 0.05 0.01 -0.01 -0.11 -0.04 0.06 6 6 -0.01 -0.01 0.05 0.01 0.00 -0.03 -0.02 -0.02 0.06 7 1 0.09 0.15 -0.21 -0.08 -0.07 0.11 0.15 0.18 -0.29 8 1 -0.05 0.08 -0.28 0.03 -0.02 0.16 -0.06 0.10 -0.34 9 1 0.08 -0.03 -0.26 -0.06 0.01 0.17 0.15 -0.02 -0.34 10 6 0.00 0.02 -0.01 -0.03 0.08 -0.02 0.00 -0.02 0.00 11 1 0.03 -0.09 -0.02 0.24 -0.40 -0.07 -0.04 0.09 0.02 12 1 0.01 -0.11 0.04 0.00 -0.45 0.13 0.00 0.10 0.00 13 1 0.04 -0.08 0.06 0.27 -0.34 0.20 -0.06 0.05 -0.03 14 6 0.00 -0.01 -0.01 0.02 0.03 0.03 0.03 0.05 0.04 15 1 0.03 0.02 0.07 -0.16 -0.11 -0.21 -0.24 -0.14 -0.28 16 1 0.01 0.06 0.07 -0.02 -0.17 -0.20 -0.03 -0.30 -0.28 17 1 0.02 0.07 0.02 -0.15 -0.20 -0.07 -0.21 -0.34 -0.12 25 26 27 A A A Frequencies -- 1486.1423 1486.6534 1487.2110 Red. masses -- 1.0442 1.0439 1.0435 Frc consts -- 1.3588 1.3594 1.3599 IR Inten -- 0.0047 0.0144 0.0059 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 0.03 0.00 -0.02 -0.02 0.00 0.01 0.01 3 1 0.20 0.18 0.11 -0.10 0.34 0.06 0.01 -0.18 -0.04 4 1 -0.05 0.31 -0.30 0.19 -0.08 -0.08 -0.07 -0.03 0.09 5 1 -0.21 -0.14 -0.17 -0.04 0.05 0.37 0.06 0.00 -0.13 6 6 -0.03 0.01 0.00 0.02 0.02 0.01 0.00 0.02 0.00 7 1 0.31 -0.24 0.04 0.02 0.13 -0.13 0.20 -0.03 -0.09 8 1 -0.05 -0.08 -0.22 0.02 -0.29 0.04 -0.01 -0.29 -0.09 9 1 0.17 0.13 0.22 -0.30 -0.12 -0.03 -0.17 -0.03 0.11 10 6 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.03 11 1 -0.13 -0.25 -0.11 -0.09 -0.12 -0.06 0.35 0.01 0.06 12 1 0.03 0.22 0.09 0.01 0.11 0.02 0.05 0.04 0.41 13 1 -0.27 -0.09 0.28 -0.12 -0.05 0.14 -0.20 0.14 -0.05 14 6 0.00 0.00 -0.01 -0.03 0.00 0.02 0.02 -0.03 0.02 15 1 -0.05 -0.02 0.01 0.30 0.06 -0.31 0.18 0.08 0.13 16 1 0.01 -0.06 0.06 -0.01 0.28 0.04 -0.04 0.22 -0.35 17 1 0.05 0.02 0.01 0.12 -0.30 -0.03 -0.37 0.08 -0.04 28 29 30 A A A Frequencies -- 1501.2548 1501.8858 1511.8390 Red. masses -- 1.0346 1.0344 1.1772 Frc consts -- 1.3739 1.3747 1.5853 IR Inten -- 0.0143 0.0062 0.0551 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 -0.01 0.00 -0.01 0.02 -0.06 0.00 0.01 3 1 -0.04 0.34 0.08 0.19 0.06 0.06 0.27 0.00 0.07 4 1 0.15 0.03 -0.15 -0.09 0.25 -0.21 0.25 -0.07 -0.13 5 1 -0.11 0.01 0.27 -0.16 -0.12 -0.21 0.24 0.10 -0.05 6 6 -0.01 0.02 0.01 0.02 0.00 0.01 0.01 0.02 -0.06 7 1 0.27 -0.05 -0.11 -0.16 0.22 -0.12 -0.11 -0.15 0.22 8 1 -0.02 -0.32 -0.15 0.03 -0.13 0.16 0.06 -0.08 0.28 9 1 -0.15 -0.02 0.14 -0.28 -0.15 -0.16 -0.11 0.03 0.27 10 6 -0.01 0.00 0.02 -0.02 -0.01 -0.01 0.02 -0.06 0.01 11 1 0.01 0.20 0.06 0.32 0.10 0.09 -0.15 0.25 0.05 12 1 -0.03 -0.21 -0.18 0.03 -0.06 0.28 0.00 0.28 -0.09 13 1 0.28 0.02 -0.21 -0.05 0.16 -0.15 -0.16 0.19 -0.12 14 6 0.02 0.00 -0.01 -0.01 0.02 -0.01 0.03 0.04 0.04 15 1 -0.21 -0.03 0.27 -0.17 -0.08 -0.09 -0.19 -0.10 -0.19 16 1 0.00 -0.19 -0.07 0.04 -0.19 0.27 -0.01 -0.22 -0.20 17 1 -0.13 0.26 0.03 0.28 -0.03 0.04 -0.15 -0.22 -0.07 31 32 33 A A A Frequencies -- 1530.9999 1531.9683 1532.2898 Red. masses -- 1.0583 1.0582 1.0581 Frc consts -- 1.4615 1.4632 1.4637 IR Inten -- 53.6002 53.1838 53.3714 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 0.05 -0.03 0.04 0.02 -0.04 -0.03 -0.01 2 6 0.00 -0.01 0.02 0.01 0.02 0.01 0.00 -0.01 -0.01 3 1 0.27 0.06 0.08 0.04 -0.32 -0.07 -0.03 0.22 0.05 4 1 -0.11 0.30 -0.25 -0.16 -0.03 0.16 0.15 0.00 -0.10 5 1 -0.21 -0.14 -0.25 0.13 0.00 -0.25 -0.06 0.01 0.19 6 6 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.01 7 1 -0.13 0.07 0.00 0.34 -0.13 -0.08 0.05 -0.23 0.20 8 1 0.02 0.08 0.08 -0.03 -0.29 -0.22 -0.03 0.29 -0.15 9 1 -0.01 -0.03 -0.11 -0.08 0.03 0.25 0.36 0.17 0.10 10 6 0.00 0.01 0.02 0.00 -0.01 0.01 -0.02 -0.01 0.00 11 1 -0.15 0.17 0.02 -0.07 0.15 0.03 0.35 0.19 0.12 12 1 -0.04 -0.14 -0.27 -0.03 -0.15 -0.18 0.03 -0.19 0.24 13 1 0.25 -0.05 -0.11 0.21 -0.02 -0.12 0.04 0.20 -0.26 14 6 0.00 -0.02 0.02 -0.02 0.01 0.00 -0.01 0.01 0.01 15 1 0.31 0.11 -0.02 0.06 -0.03 -0.29 0.14 0.02 -0.19 16 1 -0.04 0.31 -0.25 0.02 0.07 0.23 0.01 0.15 0.08 17 1 -0.25 -0.12 -0.08 0.26 -0.24 -0.01 0.10 -0.19 -0.02 34 35 36 A A A Frequencies -- 3087.4256 3088.3320 3088.4265 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7865 5.7898 5.7902 IR Inten -- 1.0594 1.0660 1.0640 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 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.09 -0.12 0.48 0.01 0.02 -0.06 0.00 0.00 -0.01 4 1 -0.20 -0.34 -0.31 0.02 0.04 0.04 0.01 0.02 0.01 5 1 -0.17 0.46 -0.10 0.03 -0.07 0.01 0.01 -0.02 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.03 7 1 0.06 0.09 0.08 -0.04 -0.07 -0.06 -0.20 -0.31 -0.27 8 1 -0.13 0.00 0.01 0.09 0.00 -0.01 0.46 0.00 -0.05 9 1 0.05 -0.13 0.02 -0.03 0.08 -0.01 -0.17 0.42 -0.08 10 6 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.01 0.00 11 1 0.05 0.05 -0.21 0.09 0.09 -0.40 0.03 0.04 -0.15 12 1 -0.21 -0.01 0.03 -0.42 -0.01 0.06 -0.17 -0.01 0.03 13 1 0.10 0.14 0.13 0.18 0.27 0.26 0.08 0.11 0.11 14 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.02 0.01 15 1 0.05 -0.11 0.03 -0.14 0.33 -0.08 0.12 -0.28 0.07 16 1 -0.11 0.00 0.02 0.37 -0.01 -0.06 -0.31 0.00 0.05 17 1 0.03 0.03 -0.11 -0.08 -0.10 0.36 0.06 0.08 -0.28 37 38 39 A A A Frequencies -- 3096.7037 3188.8463 3188.9463 Red. masses -- 1.0325 1.1089 1.1088 Frc consts -- 5.8338 6.6437 6.6436 IR Inten -- 0.0026 0.0052 0.0020 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 0.00 -0.01 0.04 -0.05 0.01 0.04 0.05 3 1 -0.05 -0.07 0.26 -0.09 -0.12 0.50 0.05 0.08 -0.27 4 1 -0.11 -0.18 -0.17 0.02 0.04 0.02 -0.22 -0.37 -0.34 5 1 -0.09 0.25 -0.05 0.17 -0.44 0.09 0.09 -0.24 0.06 6 6 0.00 -0.01 0.02 0.03 -0.02 0.00 -0.02 -0.02 -0.01 7 1 -0.13 -0.21 -0.18 -0.01 -0.02 -0.02 0.10 0.16 0.14 8 1 0.30 0.00 -0.04 -0.30 0.00 0.04 0.14 0.00 -0.02 9 1 -0.12 0.28 -0.05 -0.10 0.25 -0.05 -0.04 0.08 -0.02 10 6 -0.01 0.02 0.00 -0.04 -0.01 0.03 -0.03 -0.01 -0.01 11 1 -0.06 -0.06 0.27 0.07 0.08 -0.35 0.00 0.00 -0.03 12 1 0.28 0.01 -0.04 0.37 0.01 -0.05 0.26 0.01 -0.04 13 1 -0.12 -0.19 -0.18 0.00 0.00 0.01 0.10 0.16 0.15 14 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.05 0.00 -0.03 15 1 -0.11 0.26 -0.06 -0.05 0.11 -0.03 -0.05 0.12 -0.03 16 1 0.28 0.00 -0.05 0.02 0.00 0.00 -0.45 0.01 0.07 17 1 -0.06 -0.08 0.27 0.03 0.04 -0.14 -0.06 -0.09 0.30 40 41 42 A A A Frequencies -- 3189.7885 3190.1098 3190.4764 Red. masses -- 1.1093 1.1096 1.1100 Frc consts -- 6.6497 6.6533 6.6572 IR Inten -- 0.0014 0.0045 0.0055 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 0.04 0.01 0.00 0.03 0.01 0.00 0.01 -0.03 3 1 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.05 -0.07 0.28 4 1 -0.11 -0.19 -0.18 -0.10 -0.17 -0.16 0.05 0.09 0.08 5 1 0.10 -0.25 0.06 0.08 -0.22 0.05 0.05 -0.15 0.03 6 6 0.01 0.01 0.00 -0.01 -0.06 -0.02 -0.06 0.01 -0.01 7 1 -0.05 -0.08 -0.07 0.22 0.33 0.29 0.09 0.15 0.13 8 1 -0.05 0.00 0.01 0.04 -0.01 -0.01 0.48 0.00 -0.06 9 1 0.03 -0.07 0.01 -0.17 0.40 -0.08 0.10 -0.25 0.04 10 6 0.01 -0.01 -0.06 0.04 0.02 0.01 0.03 0.02 0.02 11 1 -0.10 -0.11 0.47 -0.01 -0.01 0.06 0.02 0.02 -0.07 12 1 -0.15 -0.01 0.01 -0.38 -0.01 0.06 -0.26 -0.01 0.05 13 1 0.16 0.23 0.21 -0.14 -0.21 -0.21 -0.15 -0.22 -0.21 14 6 -0.02 -0.03 0.05 -0.03 0.02 0.00 0.04 -0.04 0.01 15 1 -0.13 0.28 -0.06 0.10 -0.25 0.06 -0.17 0.40 -0.10 16 1 0.21 -0.01 -0.03 0.30 0.00 -0.05 -0.31 0.00 0.06 17 1 0.11 0.14 -0.49 0.00 0.01 -0.03 0.03 0.03 -0.11 43 44 45 A A A Frequencies -- 3194.8900 3195.4282 3195.6521 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6681 6.6705 6.6713 IR Inten -- 0.7944 0.7861 0.7873 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 0.04 0.00 -0.05 -0.02 0.00 0.02 -0.02 3 1 0.07 0.10 -0.39 -0.01 -0.03 0.08 -0.04 -0.05 0.20 4 1 -0.07 -0.12 -0.10 0.17 0.28 0.26 0.01 0.01 0.00 5 1 -0.07 0.20 -0.04 -0.11 0.30 -0.07 0.08 -0.21 0.04 6 6 -0.02 0.00 0.00 -0.02 -0.06 -0.02 -0.06 0.02 -0.01 7 1 0.05 0.08 0.06 0.23 0.35 0.31 0.05 0.09 0.08 8 1 0.17 0.00 -0.02 0.13 -0.01 -0.02 0.50 0.00 -0.06 9 1 0.01 -0.04 0.00 -0.15 0.35 -0.07 0.14 -0.35 0.07 10 6 -0.03 0.00 0.05 -0.03 -0.02 -0.03 -0.03 -0.02 -0.01 11 1 0.10 0.11 -0.46 -0.04 -0.04 0.17 -0.01 -0.01 0.01 12 1 0.31 0.01 -0.04 0.19 0.00 -0.04 0.27 0.00 -0.04 13 1 -0.08 -0.11 -0.10 0.17 0.26 0.25 0.12 0.17 0.17 14 6 -0.03 -0.02 0.04 0.01 -0.01 0.01 -0.04 0.03 -0.01 15 1 -0.08 0.16 -0.03 -0.07 0.16 -0.03 0.16 -0.39 0.09 16 1 0.29 -0.01 -0.04 -0.04 0.00 0.01 0.35 0.00 -0.06 17 1 0.10 0.13 -0.45 0.02 0.03 -0.10 -0.02 -0.02 0.08 ------------------- - 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 -- 390.83733 390.89379 390.90036 X 0.99996 -0.00876 0.00202 Y 0.00863 0.99826 0.05830 Z -0.00253 -0.05828 0.99830 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22161 0.22158 0.22158 Rotational constants (GHZ): 4.61763 4.61696 4.61688 Zero-point vibrational energy 430807.6 (Joules/Mol) 102.96550 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 259.67 406.50 411.44 421.02 517.91 (Kelvin) 520.21 653.81 656.00 657.16 1058.51 1351.08 1352.01 1352.89 1546.15 1548.37 1550.62 1701.80 1702.93 1877.76 1878.38 1879.78 2090.79 2092.77 2093.86 2138.22 2138.96 2139.76 2159.97 2160.88 2175.20 2202.76 2204.16 2204.62 4442.11 4443.42 4443.55 4455.46 4588.03 4588.18 4589.39 4589.85 4590.38 4596.73 4597.50 4597.82 Zero-point correction= 0.164086 (Hartree/Particle) Thermal correction to Energy= 0.170747 Thermal correction to Enthalpy= 0.171691 Thermal correction to Gibbs Free Energy= 0.135137 Sum of electronic and zero-point Energies= -214.017193 Sum of electronic and thermal Energies= -214.010532 Sum of electronic and thermal Enthalpies= -214.009588 Sum of electronic and thermal Free Energies= -214.046142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.145 24.872 76.934 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.368 18.910 12.516 Vibration 1 0.629 1.866 2.323 Vibration 2 0.682 1.706 1.518 Vibration 3 0.684 1.700 1.498 Vibration 4 0.688 1.687 1.459 Vibration 5 0.734 1.555 1.122 Vibration 6 0.736 1.551 1.115 Vibration 7 0.813 1.351 0.783 Vibration 8 0.814 1.348 0.778 Vibration 9 0.815 1.346 0.776 Q Log10(Q) Ln(Q) Total Bot 0.694366D-62 -62.158412 -143.125032 Total V=0 0.206887D+14 13.315733 30.660608 Vib (Bot) 0.316611D-74 -74.499474 -171.541379 Vib (Bot) 1 0.111268D+01 0.046369 0.106768 Vib (Bot) 2 0.679592D+00 -0.167752 -0.386263 Vib (Bot) 3 0.670185D+00 -0.173805 -0.400202 Vib (Bot) 4 0.652572D+00 -0.185372 -0.426834 Vib (Bot) 5 0.509206D+00 -0.293106 -0.674902 Vib (Bot) 6 0.506406D+00 -0.295501 -0.680417 Vib (Bot) 7 0.376014D+00 -0.424796 -0.978128 Vib (Bot) 8 0.374294D+00 -0.426787 -0.982714 Vib (Bot) 9 0.373387D+00 -0.427841 -0.985140 Vib (V=0) 0.943344D+01 0.974670 2.244261 Vib (V=0) 1 0.171986D+01 0.235492 0.542241 Vib (V=0) 2 0.134371D+01 0.128305 0.295434 Vib (V=0) 3 0.133615D+01 0.125855 0.289793 Vib (V=0) 4 0.132210D+01 0.121265 0.279222 Vib (V=0) 5 0.121365D+01 0.084092 0.193629 Vib (V=0) 6 0.121165D+01 0.083377 0.191984 Vib (V=0) 7 0.112561D+01 0.051388 0.118324 Vib (V=0) 8 0.112458D+01 0.050989 0.117407 Vib (V=0) 9 0.112403D+01 0.050779 0.116924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874796D+05 4.941907 11.379161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000031284 -0.000024852 0.000018001 2 6 -0.000058274 0.000038243 -0.000044918 3 1 0.000064923 -0.000063351 0.000011515 4 1 0.000018547 -0.000004287 0.000004787 5 1 0.000077488 0.000025180 0.000047443 6 6 -0.000035253 0.000004242 -0.000044709 7 1 -0.000003675 -0.000030407 0.000008944 8 1 0.000029874 -0.000017690 0.000006565 9 1 -0.000030457 0.000017296 -0.000000101 10 6 -0.000005746 0.000111593 0.000023358 11 1 -0.000048996 -0.000032313 -0.000050605 12 1 0.000060168 -0.000031898 -0.000005744 13 1 -0.000012332 -0.000010471 0.000027143 14 6 -0.000048591 -0.000027417 0.000037579 15 1 0.000016528 0.000033281 0.000003477 16 1 0.000024899 0.000021686 -0.000020387 17 1 -0.000017817 -0.000008835 -0.000022347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111593 RMS 0.000036031 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 --- 0.00124 0.00325 0.00331 0.00346 0.01064 Eigenvalues --- 0.01075 0.01701 0.01715 0.01720 0.05290 Eigenvalues --- 0.06352 0.06369 0.06389 0.06841 0.06857 Eigenvalues --- 0.06869 0.07893 0.07902 0.10813 0.10817 Eigenvalues --- 0.10825 0.11199 0.11204 0.11212 0.13243 Eigenvalues --- 0.13249 0.19563 0.19574 0.19600 0.23933 Eigenvalues --- 0.42130 0.42157 0.42169 0.61897 0.67069 Eigenvalues --- 0.67108 0.67120 0.77922 0.77944 0.77957 Eigenvalues --- 0.90623 0.90657 0.90693 0.94125 0.94147 Angle between quadratic step and forces= 74.07 degrees. Linear search not attempted -- first point. TrRot= 0.000012 0.000027 0.000007 0.000003 -0.000051 0.000003 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00022 -0.00003 0.00000 0.00029 0.00031 0.00008 Y1 0.00008 -0.00002 0.00000 0.00002 0.00005 0.00013 Z1 -0.00007 0.00002 0.00000 0.00012 0.00013 0.00005 X2 -2.82271 -0.00006 0.00000 0.00051 0.00055 -2.82216 Y2 -0.01138 0.00004 0.00000 0.00022 0.00024 -0.01114 Z2 -0.41278 -0.00004 0.00000 -0.00070 -0.00084 -0.41361 X3 -3.20858 0.00006 0.00000 0.00177 0.00190 -3.20668 Y3 -0.51807 -0.00006 0.00000 -0.00454 -0.00452 -0.52260 Z3 -2.37196 0.00001 0.00000 0.00033 0.00018 -2.37178 X4 -3.67678 0.00002 0.00000 -0.00024 -0.00026 -3.67704 Y4 -1.39233 0.00000 0.00000 0.00320 0.00321 -1.38912 Z4 0.85513 0.00000 0.00000 0.00203 0.00185 0.85699 X5 -3.56346 0.00008 0.00000 0.00221 0.00221 -3.56124 Y5 1.86847 0.00003 0.00000 0.00165 0.00166 1.87014 Z5 -0.01084 0.00005 0.00000 -0.00439 -0.00457 -0.01540 X6 0.56227 -0.00004 0.00000 -0.00088 -0.00101 0.56126 Y6 0.70005 0.00000 0.00000 -0.00045 -0.00042 0.69963 Z6 2.70737 -0.00004 0.00000 0.00031 0.00035 2.70773 X7 -0.31634 0.00000 0.00000 0.00066 0.00047 -0.31587 Y7 -0.68723 -0.00003 0.00000 -0.00231 -0.00228 -0.68951 Z7 3.95128 0.00001 0.00000 -0.00054 -0.00055 3.95073 X8 2.60356 0.00003 0.00000 -0.00086 -0.00100 2.60256 Y8 0.70454 -0.00002 0.00000 0.00172 0.00176 0.70631 Z8 2.98438 0.00001 0.00000 0.00080 0.00094 2.98532 X9 -0.20594 -0.00003 0.00000 -0.00356 -0.00371 -0.20966 Y9 2.57381 0.00002 0.00000 -0.00162 -0.00159 2.57222 Z9 3.08489 0.00000 0.00000 0.00108 0.00108 3.08597 X10 1.05185 -0.00001 0.00000 0.00012 0.00017 1.05202 Y10 -2.59395 0.00011 0.00000 0.00020 0.00023 -2.59372 Z10 -0.54937 0.00002 0.00000 -0.00001 0.00006 -0.54932 X11 0.63767 -0.00005 0.00000 -0.00400 -0.00385 0.63383 Y11 -3.08110 -0.00003 0.00000 -0.00169 -0.00166 -3.08276 Z11 -2.50766 -0.00005 0.00000 0.00114 0.00118 -2.50649 X12 3.08900 0.00006 0.00000 0.00088 0.00092 3.08992 Y12 -2.56479 -0.00003 0.00000 0.00024 0.00028 -2.56452 Z12 -0.24461 -0.00001 0.00000 -0.00400 -0.00383 -0.24845 X13 0.16730 -0.00001 0.00000 0.00266 0.00266 0.16995 Y13 -3.95489 -0.00001 0.00000 0.00096 0.00099 -3.95390 Z13 0.71919 0.00003 0.00000 0.00275 0.00277 0.72196 X14 1.20873 -0.00005 0.00000 0.00006 0.00015 1.20887 Y14 1.90515 -0.00003 0.00000 0.00032 0.00035 1.90550 Z14 -1.74525 0.00004 0.00000 0.00035 0.00042 -1.74484 X15 0.43634 0.00002 0.00000 0.00282 0.00288 0.43922 Y15 3.77005 0.00003 0.00000 0.00098 0.00101 3.77105 Z15 -1.33398 0.00000 0.00000 0.00292 0.00295 -1.33104 X16 3.24465 0.00002 0.00000 0.00059 0.00067 3.24532 Y16 1.89896 0.00002 0.00000 -0.00177 -0.00172 1.89724 Z16 -1.43090 -0.00002 0.00000 -0.00273 -0.00255 -1.43346 X17 0.79334 -0.00002 0.00000 -0.00324 -0.00305 0.79030 Y17 1.38281 -0.00001 0.00000 0.00239 0.00242 1.38523 Z17 -3.69426 -0.00002 0.00000 0.00041 0.00046 -3.69380 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004566 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-4.811864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP71|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|FT 311|14-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||frequenc y [NMe4]+||1,1|N,-0.000118,0.000042,-0.000038|C,-1.493712,-0.00602,-0. 218432|H,-1.69791,-0.274153,-1.255186|H,-1.945667,-0.736789,0.452517|H ,-1.8857,0.988753,-0.005735|C,0.297538,0.370448,1.432681|H,-0.167401,- 0.363668,2.090926|H,1.377747,0.372829,1.579267|H,-0.108981,1.362004,1. 632451|C,0.556614,-1.372658,-0.290715|H,0.337443,-1.630446,-1.326998|H ,1.634631,-1.357231,-0.129443|H,0.08853,-2.092836,0.380579|C,0.63963,1 .00816,-0.923547|H,0.230903,1.995022,-0.705913|H,1.716995,1.004887,-0. 757202|H,0.419819,0.731754,-1.954918||Version=EM64W-G09RevD.01|State=1 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000884,0.00002235|||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 16:40:04 2013.