Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86632/Gau-10358.inp" -scrdir="/home/scan-user-1/run/86632/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10359. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6365306.cx1b/rwf -------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- N(CH3)4 Frequency ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.63853 -1.38702 0. C -0.13568 -0.67539 1.23239 H -0.50379 0.35085 1.222 H -0.50527 -1.19606 2.11612 H 0.95454 -0.68138 1.22374 C -0.13562 -2.81014 0.00008 H -0.50405 -3.31491 0.8935 H -0.50456 -3.31519 -0.89297 H 0.95458 -2.79905 -0.00024 C -0.13559 -0.67548 -1.23241 H -0.50428 -1.19681 -2.11613 H -0.50452 0.35047 -1.22263 H 0.95464 -0.6806 -1.22316 C -2.14789 -1.38657 -0.00006 H -2.50002 -0.35475 0.0002 H -2.50077 -1.90207 -0.8936 H -2.50084 -1.90255 0.89317 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 -0.638533 -1.387016 -0.000001 2 6 0 -0.135684 -0.675386 1.232389 3 1 0 -0.503793 0.350854 1.222001 4 1 0 -0.505271 -1.196060 2.116118 5 1 0 0.954539 -0.681380 1.223737 6 6 0 -0.135615 -2.810140 0.000076 7 1 0 -0.504046 -3.314907 0.893499 8 1 0 -0.504564 -3.315188 -0.892973 9 1 0 0.954584 -2.799054 -0.000242 10 6 0 -0.135587 -0.675482 -1.232406 11 1 0 -0.504282 -1.196805 -2.116125 12 1 0 -0.504520 0.350468 -1.222628 13 1 0 0.954636 -0.680602 -1.223164 14 6 0 -2.147893 -1.386574 -0.000060 15 1 0 -2.500019 -0.354745 0.000203 16 1 0 -2.500771 -1.902074 -0.893597 17 1 0 -2.500844 -1.902554 0.893171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509324 0.000000 3 H 2.128764 1.090312 0.000000 4 H 2.128892 1.090263 1.786726 0.000000 5 H 2.129163 1.090274 1.786685 1.786697 0.000000 6 C 1.509374 2.464908 3.408891 2.686919 2.686522 7 H 2.129130 2.686561 3.680451 2.446285 3.028530 8 H 2.129130 3.409075 4.232373 3.680398 3.680542 9 H 2.128820 2.686639 3.680036 3.029810 2.445949 10 C 1.509323 2.464795 2.685713 3.408853 2.687201 11 H 2.128893 3.408854 3.679447 4.232243 3.680829 12 H 2.128762 2.686173 2.444629 3.679535 3.029565 13 H 2.129163 2.686739 3.028159 3.680738 2.446901 14 C 1.509360 2.464489 2.686104 2.685649 3.408821 15 H 2.128547 2.685363 2.444500 3.027198 3.679361 16 H 2.128786 3.408550 3.679587 3.679519 4.232300 17 H 2.128788 2.686074 3.028892 2.444800 3.679703 6 7 8 9 10 6 C 0.000000 7 H 1.090292 0.000000 8 H 1.090290 1.786472 0.000000 9 H 1.090255 1.786751 1.786750 0.000000 10 C 2.464909 3.409076 2.686895 2.686310 0.000000 11 H 2.686461 3.680244 2.446150 3.028606 1.090263 12 H 3.408891 4.232371 3.680449 3.680041 1.090312 13 H 2.686986 3.680704 3.029742 2.446094 1.090274 14 C 2.464914 2.686847 2.686517 3.408880 2.464489 15 H 3.408720 3.680278 3.680194 4.231894 2.685654 16 H 2.686484 3.029310 2.445758 3.679964 2.685780 17 H 2.686194 2.445801 3.028362 3.679930 3.408552 11 12 13 14 15 11 H 0.000000 12 H 1.786726 0.000000 13 H 1.786697 1.786685 0.000000 14 C 2.686113 2.685640 3.408822 0.000000 15 H 3.028345 2.444311 3.679327 1.090259 0.000000 16 H 2.444984 3.027743 3.679734 1.090262 1.786926 17 H 3.679702 3.679405 4.232302 1.090262 1.786926 16 17 16 H 0.000000 17 H 1.786768 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6184063 4.6178906 4.6171059 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0936855893 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181272949 A.U. after 11 cycles NFock= 11 Conv=0.39D-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=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 2.13D+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 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.76D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.01D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.41D-06. 12 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.87D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 270 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 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. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41438 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92557 -0.92556 -0.92553 -0.80742 Alpha occ. eigenvalues -- -0.69900 -0.69896 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58034 -0.58032 -0.58030 -0.57937 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13303 -0.06860 -0.06669 -0.06664 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02629 -0.01168 -0.01163 Alpha virt. eigenvalues -- -0.00428 -0.00426 -0.00426 0.03881 0.03885 Alpha virt. eigenvalues -- 0.03885 0.29165 0.29168 0.29171 0.29682 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44836 0.44841 0.44844 Alpha virt. eigenvalues -- 0.54819 0.54823 0.54828 0.62472 0.62473 Alpha virt. eigenvalues -- 0.62486 0.67846 0.67853 0.67856 0.67960 Alpha virt. eigenvalues -- 0.72999 0.73111 0.73113 0.73114 0.73818 Alpha virt. eigenvalues -- 0.73821 0.77904 0.77906 0.77912 1.03587 Alpha virt. eigenvalues -- 1.03589 1.27480 1.27497 1.27522 1.30290 Alpha virt. eigenvalues -- 1.30291 1.30292 1.58823 1.61885 1.61888 Alpha virt. eigenvalues -- 1.61890 1.63899 1.63909 1.69269 1.69283 Alpha virt. eigenvalues -- 1.69298 1.82208 1.82219 1.82223 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86853 1.90602 1.91297 Alpha virt. eigenvalues -- 1.91299 1.91312 1.92346 1.92357 2.10482 Alpha virt. eigenvalues -- 2.10492 2.10496 2.21805 2.21822 2.21822 Alpha virt. eigenvalues -- 2.40714 2.40716 2.44130 2.44133 2.44139 Alpha virt. eigenvalues -- 2.47221 2.47803 2.47832 2.47836 2.66379 Alpha virt. eigenvalues -- 2.66384 2.66392 2.71247 2.71258 2.75254 Alpha virt. eigenvalues -- 2.75255 2.75273 2.95954 3.03728 3.03729 Alpha virt. eigenvalues -- 3.03745 3.20500 3.20500 3.20505 3.23300 Alpha virt. eigenvalues -- 3.23310 3.23312 3.32428 3.32436 3.96336 Alpha virt. eigenvalues -- 4.31134 4.33168 4.33175 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780384 0.240687 -0.028857 -0.028844 -0.028825 0.240673 2 C 0.240687 4.928835 0.390103 0.390108 0.390101 -0.045924 3 H -0.028857 0.390103 0.499971 -0.023032 -0.023035 0.003864 4 H -0.028844 0.390108 -0.023032 0.499909 -0.023030 -0.002990 5 H -0.028825 0.390101 -0.023035 -0.023030 0.499869 -0.002987 6 C 0.240673 -0.045924 0.003864 -0.002990 -0.002987 4.928771 7 H -0.028825 -0.002987 0.000011 0.003152 -0.000389 0.390099 8 H -0.028824 0.003861 -0.000192 0.000010 0.000011 0.390099 9 H -0.028853 -0.002992 0.000010 -0.000388 0.003156 0.390107 10 C 0.240687 -0.045937 -0.002996 0.003863 -0.002986 -0.045924 11 H -0.028844 0.003863 0.000011 -0.000192 0.000010 -0.002987 12 H -0.028857 -0.003000 0.003162 0.000011 -0.000388 0.003864 13 H -0.028825 -0.002982 -0.000390 0.000010 0.003149 -0.002989 14 C 0.240648 -0.045966 -0.003001 -0.002995 0.003863 -0.045922 15 H -0.028876 -0.002994 0.003162 -0.000391 0.000011 0.003865 16 H -0.028854 0.003866 0.000010 0.000011 -0.000192 -0.002990 17 H -0.028854 -0.002998 -0.000389 0.003161 0.000010 -0.002987 7 8 9 10 11 12 1 N -0.028825 -0.028824 -0.028853 0.240687 -0.028844 -0.028857 2 C -0.002987 0.003861 -0.002992 -0.045937 0.003863 -0.003000 3 H 0.000011 -0.000192 0.000010 -0.002996 0.000011 0.003162 4 H 0.003152 0.000010 -0.000388 0.003863 -0.000192 0.000011 5 H -0.000389 0.000011 0.003156 -0.002986 0.000010 -0.000388 6 C 0.390099 0.390099 0.390107 -0.045924 -0.002987 0.003864 7 H 0.499914 -0.023057 -0.023025 0.003861 0.000010 -0.000192 8 H -0.023057 0.499913 -0.023025 -0.002992 0.003153 0.000010 9 H -0.023025 -0.023025 0.499904 -0.002987 -0.000389 0.000010 10 C 0.003861 -0.002992 -0.002987 4.928835 0.390108 0.390103 11 H 0.000010 0.003153 -0.000389 0.390108 0.499909 -0.023032 12 H -0.000192 0.000010 0.000010 0.390103 -0.023032 0.499971 13 H 0.000010 -0.000387 0.003155 0.390101 -0.023030 -0.023035 14 C -0.002992 -0.002989 0.003863 -0.045966 -0.002997 -0.002998 15 H 0.000010 0.000011 -0.000193 -0.002999 -0.000389 0.003164 16 H -0.000388 0.003156 0.000010 -0.002993 0.003160 -0.000390 17 H 0.003156 -0.000390 0.000010 0.003866 0.000011 0.000011 13 14 15 16 17 1 N -0.028825 0.240648 -0.028876 -0.028854 -0.028854 2 C -0.002982 -0.045966 -0.002994 0.003866 -0.002998 3 H -0.000390 -0.003001 0.003162 0.000010 -0.000389 4 H 0.000010 -0.002995 -0.000391 0.000011 0.003161 5 H 0.003149 0.003863 0.000011 -0.000192 0.000010 6 C -0.002989 -0.045922 0.003865 -0.002990 -0.002987 7 H 0.000010 -0.002992 0.000010 -0.000388 0.003156 8 H -0.000387 -0.002989 0.000011 0.003156 -0.000390 9 H 0.003155 0.003863 -0.000193 0.000010 0.000010 10 C 0.390101 -0.045966 -0.002999 -0.002993 0.003866 11 H -0.023030 -0.002997 -0.000389 0.003160 0.000011 12 H -0.023035 -0.002998 0.003164 -0.000390 0.000011 13 H 0.499869 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928808 0.390121 0.390110 0.390110 15 H 0.000010 0.390121 0.499935 -0.023018 -0.023018 16 H 0.000011 0.390110 -0.023018 0.499912 -0.023031 17 H -0.000192 0.390110 -0.023018 -0.023031 0.499911 Mulliken charges: 1 1 N -0.396942 2 C -0.195646 3 H 0.181587 4 H 0.181626 5 H 0.181653 6 C -0.195643 7 H 0.181633 8 H 0.181632 9 H 0.181625 10 C -0.195646 11 H 0.181627 12 H 0.181586 13 H 0.181653 14 C -0.195559 15 H 0.181589 16 H 0.181612 17 H 0.181612 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396942 2 C 0.349221 6 C 0.349247 10 C 0.349221 14 C 0.349254 APT charges: 1 1 N -0.363143 2 C 0.190900 3 H 0.049922 4 H 0.049961 5 H 0.049983 6 C 0.190906 7 H 0.049947 8 H 0.049946 9 H 0.049953 10 C 0.190900 11 H 0.049962 12 H 0.049920 13 H 0.049984 14 C 0.190971 15 H 0.049957 16 H 0.049966 17 H 0.049965 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.363143 2 C 0.340766 6 C 0.340752 10 C 0.340766 14 C 0.340859 Electronic spatial extent (au): = 796.7707 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0675 Y= -6.6619 Z= 0.0000 Tot= 7.3342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8828 YY= -16.5969 ZZ= -25.8393 XY= 4.2550 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7765 YY= 5.5094 ZZ= -3.7330 XY= 4.2550 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.1373 YYY= 93.8729 ZZZ= 0.0001 XYY= 11.1660 XXY= 33.1217 XXZ= 0.0002 XZZ= 17.0704 YZZ= 36.6391 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.8846 YYYY= -447.4439 ZZZZ= -171.5274 XXXY= -65.3545 XXXZ= 0.0006 YYYX= -66.8078 YYYZ= 0.0008 ZZZX= -0.0021 ZZZY= 0.0011 XXYY= -117.5625 XXZZ= -71.6157 YYZZ= -109.1145 XXYZ= -0.0012 YYXZ= 0.0009 ZZXY= -19.6678 N-N= 2.130936855893D+02 E-N=-9.116470013878D+02 KE= 2.120109076712D+02 Exact polarizability: 47.616 0.002 47.621 0.000 0.000 47.617 Approx polarizability: 63.543 0.004 63.551 0.000 0.000 63.543 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 --- 0.0007 0.0010 0.0011 1.7663 8.5987 8.9104 Low frequencies --- 186.5149 289.9458 290.8594 Diagonal vibrational polarizability: 1.4005586 1.4001668 1.4000612 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 -- 186.5143 289.9451 290.8578 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0207 0.0512 0.0515 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.01 0.00 3 1 -0.23 -0.08 0.14 0.14 0.05 -0.09 -0.31 -0.12 0.21 4 1 0.23 -0.17 0.00 -0.08 0.10 0.00 0.35 -0.25 0.00 5 1 0.00 0.25 -0.14 0.02 -0.12 0.04 0.01 0.34 -0.21 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 7 1 -0.24 -0.08 -0.14 -0.40 -0.14 -0.24 -0.04 0.00 0.00 8 1 0.24 0.08 -0.14 0.40 0.14 -0.24 -0.04 0.00 0.00 9 1 0.00 0.00 0.29 0.00 0.00 0.50 -0.03 -0.03 0.00 10 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 0.00 11 1 -0.23 0.17 0.00 0.08 -0.10 0.00 0.34 -0.24 0.00 12 1 0.23 0.08 0.14 -0.14 -0.05 -0.09 -0.30 -0.12 -0.21 13 1 0.00 -0.25 -0.14 -0.02 0.12 0.04 0.01 0.33 0.21 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 0.00 15 1 0.00 0.00 -0.29 0.00 0.00 0.24 0.02 0.04 0.01 16 1 0.00 -0.25 0.15 -0.02 0.18 -0.07 -0.01 0.05 -0.01 17 1 0.00 0.25 0.15 0.02 -0.18 -0.07 -0.01 0.03 0.00 4 5 6 A A A Frequencies -- 290.9289 361.0763 361.3239 Red. masses -- 1.0331 2.3458 2.3465 Frc consts -- 0.0515 0.1802 0.1805 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 -0.08 -0.12 0.10 0.14 -0.10 0.00 3 1 -0.21 -0.05 0.09 -0.08 -0.12 0.21 0.25 -0.06 0.12 4 1 0.19 -0.11 0.00 -0.17 -0.24 -0.01 0.20 -0.14 0.00 5 1 -0.01 0.24 -0.12 -0.08 -0.12 0.21 0.14 -0.21 -0.12 6 6 0.00 0.00 0.03 0.16 0.06 0.00 0.00 0.00 0.17 7 1 0.03 0.03 0.06 0.26 0.00 0.00 -0.05 0.15 0.24 8 1 -0.03 -0.03 0.06 0.26 0.00 0.00 0.05 -0.15 0.24 9 1 0.00 0.00 -0.01 0.16 0.25 0.00 0.00 0.00 0.24 10 6 0.01 -0.02 -0.01 -0.08 -0.12 -0.10 -0.14 0.10 0.00 11 1 -0.20 0.12 0.00 -0.17 -0.24 0.01 -0.20 0.14 0.00 12 1 0.23 0.06 0.10 -0.08 -0.12 -0.21 -0.25 0.06 0.12 13 1 0.01 -0.25 -0.13 -0.08 -0.12 -0.21 -0.14 0.21 -0.12 14 6 0.00 0.00 -0.01 0.00 0.17 0.00 0.00 0.00 -0.17 15 1 0.00 0.00 0.43 0.18 0.24 0.00 0.00 0.00 -0.24 16 1 0.01 0.39 -0.24 -0.09 0.24 0.00 0.15 0.00 -0.24 17 1 -0.01 -0.39 -0.24 -0.09 0.24 0.00 -0.15 0.00 -0.24 7 8 9 A A A Frequencies -- 455.8915 456.1221 456.2596 Red. masses -- 2.3660 2.3664 2.3673 Frc consts -- 0.2897 0.2901 0.2904 IR Inten -- 0.2478 0.2471 0.2481 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.15 0.00 0.00 0.00 0.15 0.15 -0.03 0.00 2 6 0.03 -0.04 0.14 0.09 0.13 0.09 -0.10 0.06 0.06 3 1 0.08 -0.02 0.34 0.09 0.13 -0.02 -0.26 0.01 -0.07 4 1 -0.04 -0.22 0.01 0.16 0.23 0.18 -0.23 0.06 0.00 5 1 0.03 -0.12 0.19 0.09 0.13 -0.02 -0.10 0.22 0.29 6 6 -0.12 0.14 0.00 0.00 0.00 -0.13 -0.07 -0.14 0.00 7 1 -0.19 0.18 -0.01 0.07 -0.23 -0.23 -0.20 -0.05 0.00 8 1 -0.19 0.18 0.01 -0.07 0.23 -0.23 -0.20 -0.05 0.00 9 1 -0.12 -0.03 0.00 0.00 0.00 -0.24 -0.07 -0.38 0.00 10 6 0.03 -0.04 -0.14 -0.09 -0.13 0.09 -0.10 0.06 -0.06 11 1 -0.04 -0.22 -0.01 -0.16 -0.23 0.18 -0.23 0.06 0.00 12 1 0.08 -0.02 -0.34 -0.09 -0.13 -0.02 -0.26 0.01 0.07 13 1 0.03 -0.12 -0.19 -0.09 -0.13 -0.02 -0.10 0.22 -0.29 14 6 0.04 -0.13 0.00 0.00 0.00 -0.13 0.19 0.03 0.00 15 1 -0.23 -0.22 0.00 0.00 0.00 -0.24 0.24 0.04 0.00 16 1 0.18 -0.23 0.01 0.24 0.01 -0.23 0.15 0.05 0.00 17 1 0.18 -0.23 -0.01 -0.24 -0.01 -0.23 0.15 0.05 0.00 10 11 12 A A A Frequencies -- 736.1010 940.2617 940.2817 Red. masses -- 4.0015 2.6860 2.6878 Frc consts -- 1.2774 1.3991 1.4001 IR Inten -- 0.0000 21.8313 21.8399 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.24 0.15 0.18 0.00 2 6 0.09 0.12 0.21 -0.08 -0.12 -0.14 -0.02 -0.03 -0.14 3 1 0.08 0.12 0.20 -0.03 -0.10 -0.23 -0.04 -0.04 0.10 4 1 0.08 0.11 0.21 0.06 0.09 0.05 -0.17 -0.23 -0.32 5 1 0.09 0.11 0.20 -0.08 -0.06 -0.23 -0.01 -0.01 0.14 6 6 0.09 -0.25 0.00 0.00 0.00 0.06 0.09 -0.10 0.00 7 1 0.08 -0.23 0.01 0.10 -0.34 -0.09 -0.13 0.06 0.00 8 1 0.08 -0.23 -0.01 -0.10 0.34 -0.09 -0.13 0.05 0.01 9 1 0.09 -0.23 0.00 0.00 0.00 -0.12 0.10 -0.43 0.00 10 6 0.09 0.12 -0.21 0.08 0.12 -0.14 -0.02 -0.04 0.14 11 1 0.08 0.11 -0.21 -0.07 -0.10 0.05 -0.17 -0.22 0.32 12 1 0.08 0.12 -0.20 0.03 0.10 -0.23 -0.04 -0.04 -0.09 13 1 0.09 0.11 -0.20 0.08 0.06 -0.23 -0.01 -0.01 -0.14 14 6 -0.26 0.00 0.00 0.00 0.00 0.06 -0.15 0.05 0.00 15 1 -0.25 0.01 0.00 0.00 0.00 -0.12 -0.42 -0.04 0.00 16 1 -0.25 0.00 -0.01 0.36 0.02 -0.09 0.05 -0.09 0.00 17 1 -0.25 0.00 0.01 -0.35 -0.02 -0.09 0.06 -0.09 0.00 13 14 15 A A A Frequencies -- 940.3397 1077.2127 1077.2545 Red. masses -- 2.6878 1.1939 1.1940 Frc consts -- 1.4003 0.8163 0.8164 IR Inten -- 21.8264 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.18 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.03 0.01 -0.06 -0.02 0.04 -0.02 0.06 -0.03 3 1 -0.20 -0.13 -0.29 0.15 0.06 -0.06 0.12 0.12 0.36 4 1 -0.09 0.09 0.03 0.22 0.14 0.25 -0.02 -0.24 -0.21 5 1 0.06 0.23 0.27 -0.07 -0.13 -0.37 -0.02 -0.19 0.00 6 6 -0.04 0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.08 7 1 -0.12 0.21 -0.03 0.01 -0.03 -0.01 0.08 -0.38 -0.10 8 1 -0.12 0.21 0.03 -0.01 0.03 -0.01 -0.09 0.39 -0.10 9 1 -0.03 -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 -0.19 10 6 0.05 -0.03 -0.01 0.06 0.02 0.04 0.02 -0.06 -0.03 11 1 -0.08 0.09 -0.03 -0.22 -0.14 0.25 0.03 0.24 -0.21 12 1 -0.20 -0.13 0.29 -0.15 -0.06 -0.06 -0.12 -0.12 0.36 13 1 0.06 0.23 -0.27 0.07 0.13 -0.37 0.02 0.19 0.00 14 6 -0.18 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 -0.02 15 1 0.14 0.07 0.00 0.00 0.00 0.18 0.00 0.00 0.05 16 1 -0.25 0.06 -0.03 -0.38 -0.05 0.10 -0.10 -0.01 0.02 17 1 -0.25 0.06 0.03 0.38 0.05 0.10 0.10 0.01 0.02 16 17 18 A A A Frequencies -- 1077.3341 1184.0282 1184.0461 Red. masses -- 1.1939 1.3050 1.3052 Frc consts -- 0.8164 1.0779 1.0781 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 -0.04 0.03 0.00 0.07 -0.05 0.00 0.04 0.05 -0.05 3 1 0.14 0.09 0.17 -0.19 -0.14 -0.24 -0.04 0.03 0.22 4 1 0.09 -0.06 0.00 -0.13 0.10 0.01 -0.14 -0.20 -0.28 5 1 -0.04 -0.16 -0.17 0.07 0.23 0.23 0.04 -0.02 0.23 6 6 0.08 0.03 0.00 0.00 0.00 0.08 -0.08 -0.03 0.00 7 1 -0.22 0.16 -0.05 0.05 -0.31 -0.07 0.18 -0.14 0.05 8 1 -0.22 0.16 0.05 -0.06 0.32 -0.07 0.18 -0.12 -0.05 9 1 0.08 -0.45 0.00 0.00 -0.01 -0.16 -0.08 0.36 0.00 10 6 -0.04 0.03 0.00 -0.07 0.05 0.00 0.04 0.06 0.05 11 1 0.09 -0.06 0.00 0.13 -0.09 0.00 -0.14 -0.20 0.28 12 1 0.14 0.09 -0.17 0.19 0.14 -0.23 -0.04 0.03 -0.23 13 1 -0.04 -0.16 0.17 -0.07 -0.22 0.24 0.04 -0.03 -0.22 14 6 0.00 -0.08 0.00 0.00 0.00 -0.08 0.00 -0.08 0.00 15 1 0.45 0.07 0.00 -0.01 0.00 0.16 0.37 0.04 0.00 16 1 -0.23 0.16 -0.05 -0.32 -0.05 0.07 -0.19 0.13 -0.05 17 1 -0.23 0.16 0.05 0.32 0.05 0.07 -0.18 0.13 0.05 19 20 21 A A A Frequencies -- 1305.8451 1305.8464 1305.8810 Red. masses -- 2.0672 2.0667 2.0658 Frc consts -- 2.0769 2.0764 2.0756 IR Inten -- 1.0955 1.0980 1.0862 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.22 0.21 0.08 0.01 -0.08 0.21 0.00 2 6 0.02 0.02 -0.08 -0.09 -0.03 0.01 0.04 -0.10 0.01 3 1 -0.07 -0.01 0.20 0.24 0.09 -0.05 -0.12 -0.15 -0.28 4 1 -0.07 -0.08 -0.17 0.24 0.05 0.19 -0.12 0.24 0.14 5 1 0.02 -0.05 0.21 -0.09 -0.07 -0.27 0.04 0.30 0.05 6 6 0.00 0.00 -0.11 -0.10 -0.04 -0.01 0.02 -0.06 0.00 7 1 -0.01 0.35 0.08 0.27 -0.09 0.12 -0.03 0.03 0.03 8 1 -0.01 -0.34 0.10 0.27 -0.12 -0.11 -0.03 0.03 -0.03 9 1 0.01 -0.02 0.29 -0.10 0.36 0.01 0.02 0.04 0.00 10 6 -0.01 -0.01 -0.08 -0.10 -0.03 -0.02 0.04 -0.10 -0.01 11 1 0.04 0.08 -0.15 0.24 0.06 -0.21 -0.12 0.24 -0.14 12 1 0.04 0.00 0.19 0.24 0.09 0.07 -0.12 -0.15 0.28 13 1 -0.01 0.06 0.18 -0.09 -0.06 0.29 0.04 0.30 -0.05 14 6 0.00 0.00 -0.11 -0.06 -0.04 -0.01 0.02 -0.10 0.00 15 1 -0.01 0.00 0.29 0.17 0.04 0.01 0.34 0.01 0.00 16 1 -0.32 -0.12 0.09 -0.04 0.06 -0.06 -0.19 0.22 -0.10 17 1 0.33 0.11 0.09 -0.01 0.07 0.07 -0.19 0.22 0.10 22 23 24 A A A Frequencies -- 1454.9532 1455.1175 1455.3242 Red. masses -- 1.1446 1.1446 1.1446 Frc consts -- 1.4275 1.4280 1.4283 IR Inten -- 5.3993 5.4115 5.4266 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.02 0.00 0.00 0.00 0.04 0.02 -0.03 0.00 2 6 0.01 0.02 0.04 0.03 0.04 0.06 -0.01 -0.01 -0.02 3 1 -0.10 -0.03 -0.23 -0.20 -0.06 -0.34 0.07 0.03 0.13 4 1 -0.11 -0.17 -0.13 -0.20 -0.28 -0.23 0.08 0.08 0.07 5 1 0.00 -0.12 -0.23 0.01 -0.21 -0.34 -0.01 0.05 0.12 6 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 0.00 7 1 0.05 -0.05 -0.01 0.01 0.02 0.01 -0.23 0.40 0.16 8 1 0.05 -0.05 0.01 -0.01 -0.02 0.01 -0.23 0.40 -0.16 9 1 -0.01 -0.04 0.00 0.00 0.00 0.03 0.01 0.49 0.00 10 6 0.01 0.02 -0.04 -0.03 -0.04 0.06 -0.01 -0.01 0.02 11 1 -0.11 -0.17 0.13 0.20 0.28 -0.23 0.08 0.08 -0.07 12 1 -0.10 -0.03 0.23 0.20 0.06 -0.34 0.08 0.03 -0.13 13 1 0.00 -0.12 0.23 -0.01 0.21 -0.34 -0.01 0.05 -0.12 14 6 0.08 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 15 1 -0.41 -0.16 0.00 0.00 0.00 0.03 -0.22 -0.08 0.00 16 1 -0.42 0.09 0.13 -0.01 -0.01 0.01 -0.20 0.02 0.08 17 1 -0.42 0.09 -0.13 0.01 0.01 0.01 -0.20 0.02 -0.08 25 26 27 A A A Frequencies -- 1486.9289 1486.9778 1487.1073 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3597 1.3598 1.3600 IR Inten -- 0.0007 0.0000 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 0.02 -0.01 0.00 -0.03 0.01 0.01 0.01 0.03 -0.02 3 1 -0.04 -0.03 0.16 0.18 0.07 -0.25 -0.33 -0.10 0.01 4 1 -0.21 0.15 0.00 0.24 -0.25 -0.04 0.20 0.09 0.11 5 1 0.01 0.05 -0.17 -0.02 0.05 0.19 0.00 -0.39 0.16 6 6 -0.03 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.03 7 1 0.25 0.20 0.23 -0.17 0.06 -0.02 -0.22 0.08 -0.03 8 1 0.25 0.20 -0.23 0.17 -0.06 -0.02 0.23 -0.08 -0.03 9 1 -0.02 -0.23 0.00 0.00 0.00 -0.26 0.00 0.00 -0.35 10 6 0.02 -0.01 0.00 0.03 -0.01 0.01 -0.01 -0.03 -0.02 11 1 -0.21 0.15 0.00 -0.24 0.25 -0.04 -0.20 -0.09 0.11 12 1 -0.05 -0.03 -0.16 -0.18 -0.07 -0.25 0.33 0.10 0.01 13 1 0.01 0.05 0.16 0.02 -0.05 0.19 -0.01 0.39 0.16 14 6 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 15 1 0.22 0.10 0.00 0.00 0.00 0.42 0.00 0.00 -0.13 16 1 -0.11 -0.31 0.23 0.18 -0.22 0.04 -0.06 0.07 -0.01 17 1 -0.11 -0.31 -0.23 -0.18 0.22 0.04 0.06 -0.07 -0.01 28 29 30 A A A Frequencies -- 1501.9519 1501.9675 1512.1711 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3747 1.3748 1.5862 IR Inten -- 0.0000 0.0011 0.0002 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.03 -0.05 3 1 -0.05 -0.03 0.24 0.30 0.10 -0.07 0.14 0.03 0.25 4 1 -0.29 0.20 0.00 -0.09 -0.15 -0.11 0.14 0.20 0.15 5 1 0.01 0.07 -0.24 0.00 0.31 -0.06 -0.01 0.14 0.25 6 6 0.00 0.00 0.02 0.02 0.01 0.00 -0.02 0.06 0.00 7 1 -0.23 0.09 -0.04 -0.20 -0.17 -0.19 0.14 -0.23 -0.09 8 1 0.23 -0.09 -0.03 -0.21 -0.17 0.19 0.14 -0.23 0.09 9 1 0.00 0.00 -0.35 0.01 0.20 0.01 -0.01 -0.29 0.00 10 6 -0.02 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.05 11 1 0.29 -0.21 0.00 -0.10 -0.14 0.11 0.14 0.20 -0.15 12 1 0.07 0.03 0.24 0.30 0.10 0.06 0.14 0.03 -0.25 13 1 -0.01 -0.06 -0.24 0.00 0.32 0.07 -0.01 0.14 -0.25 14 6 0.00 0.00 -0.02 0.00 0.02 0.00 0.06 0.00 0.00 15 1 0.00 0.00 0.35 0.19 0.08 -0.01 -0.26 -0.11 0.00 16 1 0.16 -0.19 0.04 -0.10 -0.24 0.18 -0.26 0.05 0.09 17 1 -0.16 0.18 0.03 -0.09 -0.25 -0.19 -0.26 0.05 -0.09 31 32 33 A A A Frequencies -- 1531.9128 1531.9354 1532.0188 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4629 1.4630 1.4632 IR Inten -- 53.4042 53.4030 53.4467 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.01 0.00 0.00 0.00 -0.05 0.01 0.05 0.00 2 6 0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 3 1 -0.17 -0.07 0.30 -0.21 -0.07 0.05 -0.24 -0.08 -0.10 4 1 -0.26 0.28 0.05 0.07 0.12 0.10 0.25 0.03 0.11 5 1 0.01 -0.08 -0.26 0.01 -0.22 0.03 0.00 -0.31 0.18 6 6 0.02 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 7 1 -0.21 -0.18 -0.20 0.28 -0.14 0.02 -0.11 -0.11 -0.11 8 1 -0.19 -0.19 0.20 -0.29 0.13 0.04 -0.10 -0.11 0.11 9 1 0.01 0.25 -0.01 0.00 0.01 0.41 0.01 0.12 0.00 10 6 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 0.01 11 1 -0.25 0.29 -0.06 -0.09 -0.10 0.09 0.25 0.03 -0.11 12 1 -0.19 -0.07 -0.30 0.20 0.06 0.03 -0.24 -0.08 0.10 13 1 0.01 -0.09 0.26 -0.01 0.21 0.05 0.00 -0.31 -0.18 14 6 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 15 1 -0.05 -0.02 -0.01 0.00 0.00 0.41 0.25 0.10 0.00 16 1 0.00 0.05 -0.04 0.22 -0.22 0.03 -0.13 -0.28 0.22 17 1 0.02 0.04 0.03 -0.22 0.22 0.03 -0.13 -0.28 -0.22 34 35 36 A A A Frequencies -- 3086.2568 3086.3171 3086.3317 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7821 5.7821 5.7823 IR Inten -- 1.0649 1.0661 1.0698 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.01 0.01 0.02 3 1 -0.14 0.38 -0.01 -0.05 0.12 0.00 0.09 -0.24 0.01 4 1 -0.14 -0.20 0.32 -0.05 -0.06 0.10 0.09 0.13 -0.21 5 1 0.41 -0.01 -0.01 0.12 0.00 0.00 -0.26 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 7 1 0.00 0.00 0.00 -0.09 -0.11 0.20 -0.15 -0.19 0.36 8 1 0.00 0.00 -0.01 -0.09 -0.11 -0.20 -0.15 -0.19 -0.36 9 1 0.00 0.00 0.00 0.23 0.01 0.00 0.44 0.01 0.00 10 6 0.01 0.02 -0.03 0.00 -0.01 0.01 0.01 0.01 -0.02 11 1 0.14 0.20 0.32 -0.04 -0.06 -0.10 0.09 0.13 0.21 12 1 0.14 -0.39 -0.01 -0.05 0.12 0.00 0.09 -0.24 -0.01 13 1 -0.41 0.01 -0.01 0.12 0.00 0.00 -0.26 0.00 -0.01 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.15 -0.47 0.00 -0.03 0.09 0.00 16 1 0.00 0.00 -0.01 0.15 0.23 0.41 -0.02 -0.04 -0.06 17 1 0.00 0.00 -0.01 0.15 0.23 -0.41 -0.02 -0.04 0.06 37 38 39 A A A Frequencies -- 3094.8608 3187.2653 3187.5871 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8268 6.6364 6.6378 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.02 0.02 -0.05 0.02 0.04 0.02 -0.03 3 1 -0.10 0.27 -0.01 -0.16 0.43 -0.01 0.02 -0.03 0.00 4 1 -0.10 -0.14 0.23 0.10 0.13 -0.21 -0.14 -0.21 0.34 5 1 0.29 0.00 0.00 -0.19 0.00 0.01 -0.39 0.01 0.00 6 6 -0.01 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 7 1 -0.10 -0.13 0.24 -0.14 -0.18 0.33 0.00 0.01 -0.01 8 1 -0.10 -0.13 -0.24 0.14 0.18 0.33 -0.01 -0.01 -0.03 9 1 0.29 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 10 6 -0.01 -0.01 0.02 -0.02 0.05 0.02 -0.05 -0.02 -0.03 11 1 -0.10 -0.14 -0.23 -0.10 -0.13 -0.21 0.14 0.20 0.33 12 1 -0.10 0.27 0.01 0.16 -0.43 -0.01 -0.01 0.00 0.00 13 1 0.29 0.00 0.01 0.19 0.00 0.01 0.41 -0.01 0.01 14 6 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 15 1 -0.09 0.28 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 16 1 -0.09 -0.14 -0.24 -0.04 -0.06 -0.10 -0.12 -0.19 -0.31 17 1 -0.09 -0.14 0.24 0.04 0.06 -0.10 0.13 0.20 -0.33 40 41 42 A A A Frequencies -- 3187.5959 3188.2771 3188.5105 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6379 6.6486 6.6497 IR Inten -- 0.0007 0.0007 0.0007 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 0.00 -0.04 0.02 0.00 0.02 0.03 -0.03 3 1 -0.09 0.26 -0.01 0.10 -0.30 0.01 0.08 -0.19 0.00 4 1 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.14 -0.20 0.33 5 1 -0.27 0.00 0.01 0.33 0.00 -0.01 -0.21 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 -0.05 -0.05 -0.02 0.00 7 1 0.08 0.11 -0.20 -0.14 -0.18 0.33 0.07 0.09 -0.18 8 1 0.08 0.11 0.20 0.14 0.18 0.33 0.07 0.09 0.18 9 1 0.48 0.01 0.00 0.00 0.00 -0.01 0.43 0.01 0.00 10 6 0.03 -0.02 0.00 0.04 -0.02 0.00 0.02 0.03 0.03 11 1 0.02 0.02 0.04 0.00 -0.01 -0.01 -0.14 -0.20 -0.33 12 1 -0.09 0.25 0.01 -0.11 0.30 0.01 0.08 -0.19 0.00 13 1 -0.23 0.00 -0.01 -0.33 0.00 -0.01 -0.21 0.01 0.00 14 6 0.00 0.06 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 15 1 0.16 -0.48 0.00 0.00 0.00 0.01 -0.11 0.35 0.00 16 1 -0.08 -0.12 -0.23 -0.11 -0.17 -0.29 0.06 0.08 0.16 17 1 -0.07 -0.10 0.20 0.11 0.17 -0.29 0.06 0.08 -0.16 43 44 45 A A A Frequencies -- 3193.3443 3193.4402 3193.5689 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6617 6.6621 6.6627 IR Inten -- 0.7963 0.7971 0.7919 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 -0.04 0.01 -0.02 -0.02 0.02 -0.04 -0.02 0.03 3 1 -0.16 0.43 -0.01 -0.05 0.12 0.00 -0.03 0.06 0.00 4 1 0.04 0.05 -0.09 0.10 0.14 -0.24 0.13 0.19 -0.30 5 1 -0.35 0.00 0.01 0.15 -0.01 0.00 0.33 -0.01 0.00 6 6 0.02 0.01 0.00 0.00 0.00 0.06 -0.05 -0.02 0.00 7 1 -0.02 -0.03 0.06 0.15 0.19 -0.34 0.07 0.11 -0.20 8 1 -0.02 -0.03 -0.06 -0.15 -0.19 -0.34 0.08 0.11 0.20 9 1 -0.16 0.00 0.00 0.00 0.00 0.01 0.47 0.01 0.00 10 6 0.04 -0.04 -0.01 0.02 0.02 0.02 -0.04 -0.02 -0.03 11 1 0.04 0.05 0.09 -0.10 -0.14 -0.24 0.13 0.19 0.31 12 1 -0.16 0.43 0.01 0.05 -0.12 0.00 -0.03 0.06 0.00 13 1 -0.35 0.00 -0.01 -0.14 0.01 0.00 0.33 -0.01 0.00 14 6 0.00 -0.05 0.00 0.00 0.00 0.06 0.00 -0.04 0.00 15 1 -0.13 0.40 0.00 0.00 0.00 0.01 -0.09 0.29 0.00 16 1 0.06 0.09 0.17 -0.14 -0.21 -0.36 0.05 0.07 0.14 17 1 0.06 0.09 -0.17 0.14 0.21 -0.36 0.05 0.07 -0.13 ------------------- - 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 -- 390.77143 390.81506 390.88149 X -0.34626 -0.00111 0.93814 Y 0.93814 0.00277 0.34626 Z -0.00298 1.00000 0.00009 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22165 0.22162 0.22159 Rotational constants (GHZ): 4.61841 4.61789 4.61711 Zero-point vibrational energy 430865.4 (Joules/Mol) 102.97931 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.35 417.17 418.48 418.58 519.51 (Kelvin) 519.86 655.93 656.26 656.45 1059.08 1352.83 1352.85 1352.94 1549.87 1549.93 1550.04 1703.55 1703.58 1878.82 1878.82 1878.87 2093.35 2093.59 2093.88 2139.36 2139.43 2139.61 2160.97 2160.99 2175.67 2204.08 2204.11 2204.23 4440.43 4440.52 4440.54 4452.81 4585.76 4586.22 4586.23 4587.21 4587.55 4594.50 4594.64 4594.83 Zero-point correction= 0.164108 (Hartree/Particle) Thermal correction to Energy= 0.170742 Thermal correction to Enthalpy= 0.171686 Thermal correction to Gibbs Free Energy= 0.135196 Sum of electronic and zero-point Energies= -214.017165 Sum of electronic and thermal Energies= -214.010531 Sum of electronic and thermal Enthalpies= -214.009587 Sum of electronic and thermal Free Energies= -214.046077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.142 24.831 76.800 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.365 18.870 12.382 Vibration 1 0.632 1.858 2.262 Vibration 2 0.686 1.692 1.474 Vibration 3 0.687 1.691 1.469 Vibration 4 0.687 1.691 1.469 Vibration 5 0.735 1.552 1.117 Vibration 6 0.736 1.552 1.116 Vibration 7 0.814 1.348 0.778 Vibration 8 0.814 1.347 0.777 Vibration 9 0.814 1.347 0.777 Q Log10(Q) Ln(Q) Total Bot 0.651960D-62 -62.185779 -143.188048 Total V=0 0.198833D+14 13.298488 30.620899 Vib (Bot) 0.297337D-74 -74.526751 -171.604186 Vib (Bot) 1 0.107441D+01 0.031168 0.071767 Vib (Bot) 2 0.659570D+00 -0.180739 -0.416167 Vib (Bot) 3 0.657173D+00 -0.182321 -0.419809 Vib (Bot) 4 0.656986D+00 -0.182444 -0.420092 Vib (Bot) 5 0.507259D+00 -0.294770 -0.678734 Vib (Bot) 6 0.506827D+00 -0.295140 -0.679585 Vib (Bot) 7 0.374354D+00 -0.426718 -0.982554 Vib (Bot) 8 0.374094D+00 -0.427019 -0.983249 Vib (Bot) 9 0.373939D+00 -0.427199 -0.983663 Vib (V=0) 0.906809D+01 0.957516 2.204761 Vib (V=0) 1 0.168505D+01 0.226613 0.521796 Vib (V=0) 2 0.132767D+01 0.123089 0.283423 Vib (V=0) 3 0.132576D+01 0.122464 0.281984 Vib (V=0) 4 0.132561D+01 0.122416 0.281872 Vib (V=0) 5 0.121226D+01 0.083595 0.192485 Vib (V=0) 6 0.121195D+01 0.083485 0.192231 Vib (V=0) 7 0.112461D+01 0.051003 0.117439 Vib (V=0) 8 0.112446D+01 0.050943 0.117300 Vib (V=0) 9 0.112436D+01 0.050907 0.117217 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874613D+05 4.941816 11.378952 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000009129 -0.000037330 0.000000550 2 6 0.000034857 0.000084444 0.000079920 3 1 0.000038860 -0.000087219 0.000024584 4 1 0.000030931 0.000034458 -0.000048735 5 1 -0.000074358 -0.000010775 -0.000017325 6 6 0.000023005 -0.000102909 0.000001099 7 1 0.000036141 0.000070253 -0.000049049 8 1 0.000037039 0.000070498 0.000047893 9 1 -0.000062511 -0.000025335 0.000000721 10 6 0.000035686 0.000083947 -0.000080141 11 1 0.000028398 0.000036082 0.000048723 12 1 0.000041519 -0.000086450 -0.000023220 13 1 -0.000074407 -0.000013598 0.000015816 14 6 -0.000017764 -0.000020272 -0.000000701 15 1 -0.000047655 -0.000097423 -0.000000484 16 1 -0.000019571 0.000050437 0.000061180 17 1 -0.000019299 0.000051191 -0.000060829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102909 RMS 0.000050514 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 --- 0.00133 0.00340 0.00342 0.00342 0.01072 Eigenvalues --- 0.01074 0.01714 0.01716 0.01718 0.05297 Eigenvalues --- 0.06378 0.06378 0.06379 0.06863 0.06864 Eigenvalues --- 0.06866 0.07904 0.07904 0.10820 0.10821 Eigenvalues --- 0.10822 0.11210 0.11210 0.11211 0.13245 Eigenvalues --- 0.13246 0.19578 0.19578 0.19579 0.23928 Eigenvalues --- 0.42123 0.42127 0.42130 0.61852 0.67056 Eigenvalues --- 0.67079 0.67080 0.77844 0.77865 0.77867 Eigenvalues --- 0.90565 0.90573 0.90577 0.94043 0.94058 Angle between quadratic step and forces= 70.85 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000028 0.000002 -0.000001 -0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.20665 0.00001 0.00000 -0.00022 -0.00023 -1.20688 Y1 -2.62108 -0.00004 0.00000 0.00023 0.00026 -2.62082 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.25641 0.00003 0.00000 0.00031 0.00030 -0.25611 Y2 -1.27629 0.00008 0.00000 0.00012 0.00015 -1.27615 Z2 2.32888 0.00008 0.00000 0.00007 0.00008 2.32895 X3 -0.95203 0.00004 0.00000 -0.00036 -0.00037 -0.95240 Y3 0.66302 -0.00009 0.00000 -0.00040 -0.00037 0.66265 Z3 2.30925 0.00002 0.00000 0.00139 0.00139 2.31064 X4 -0.95482 0.00003 0.00000 0.00194 0.00193 -0.95290 Y4 -2.26023 0.00003 0.00000 -0.00074 -0.00071 -2.26094 Z4 3.99888 -0.00005 0.00000 0.00002 0.00002 3.99891 X5 1.80382 -0.00007 0.00000 0.00009 0.00008 1.80390 Y5 -1.28762 -0.00001 0.00000 0.00077 0.00080 -1.28682 Z5 2.31253 -0.00002 0.00000 -0.00147 -0.00146 2.31107 X6 -0.25628 0.00002 0.00000 -0.00014 -0.00015 -0.25643 Y6 -5.31039 -0.00010 0.00000 0.00017 0.00020 -5.31020 Z6 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 X7 -0.95251 0.00004 0.00000 -0.00063 -0.00065 -0.95316 Y7 -6.26427 0.00007 0.00000 0.00055 0.00058 -6.26368 Z7 1.68847 -0.00005 0.00000 -0.00026 -0.00026 1.68821 X8 -0.95349 0.00004 0.00000 0.00047 0.00046 -0.95302 Y8 -6.26480 0.00007 0.00000 0.00091 0.00094 -6.26386 Z8 -1.68747 0.00005 0.00000 -0.00034 -0.00034 -1.68781 X9 1.80390 -0.00006 0.00000 -0.00031 -0.00032 1.80358 Y9 -5.28945 -0.00003 0.00000 -0.00020 -0.00017 -5.28962 Z9 -0.00046 0.00000 0.00000 0.00071 0.00071 0.00025 X10 -0.25622 0.00004 0.00000 0.00035 0.00034 -0.25588 Y10 -1.27648 0.00008 0.00000 0.00008 0.00011 -1.27637 Z10 -2.32891 -0.00008 0.00000 -0.00008 -0.00008 -2.32899 X11 -0.95295 0.00003 0.00000 0.00050 0.00049 -0.95246 Y11 -2.26163 0.00004 0.00000 0.00026 0.00028 -2.26135 Z11 -3.99890 0.00005 0.00000 -0.00002 -0.00002 -3.99891 X12 -0.95340 0.00004 0.00000 0.00119 0.00119 -0.95221 Y12 0.66229 -0.00009 0.00000 0.00010 0.00013 0.66241 Z12 -2.31043 -0.00002 0.00000 -0.00052 -0.00052 -2.31095 X13 1.80400 -0.00007 0.00000 0.00012 0.00012 1.80412 Y13 -1.28615 -0.00001 0.00000 -0.00087 -0.00085 -1.28700 Z13 -2.31144 0.00002 0.00000 0.00057 0.00057 -2.31087 X14 -4.05893 -0.00002 0.00000 -0.00036 -0.00037 -4.05930 Y14 -2.62025 -0.00002 0.00000 -0.00027 -0.00024 -2.62049 Z14 -0.00011 0.00000 0.00000 -0.00002 -0.00003 -0.00014 X15 -4.72435 -0.00005 0.00000 -0.00165 -0.00166 -4.72601 Y15 -0.67037 -0.00010 0.00000 -0.00092 -0.00088 -0.67125 Z15 0.00038 0.00000 0.00000 -0.00062 -0.00063 -0.00024 X16 -4.72577 -0.00002 0.00000 -0.00057 -0.00057 -4.72634 Y16 -3.59440 0.00005 0.00000 -0.00066 -0.00062 -3.59502 Z16 -1.68865 0.00006 0.00000 0.00050 0.00049 -1.68816 X17 -4.72591 -0.00002 0.00000 -0.00059 -0.00060 -4.72651 Y17 -3.59531 0.00005 0.00000 0.00037 0.00041 -3.59490 Z17 1.68785 -0.00006 0.00000 0.00004 0.00004 1.68788 Item Value Threshold Converged? 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 21 minutes 15.6 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:33:55 2014.