Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83542/Gau-1193.inp" -scrdir="/home/scan-user-1/run/83542/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1197. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5770709.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=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)3]+ optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.09781 0.18175 1.41657 H -3.78833 0.98865 1.171 H -3.02929 -0.51227 0.57726 H -3.43583 -0.33457 2.3138 C -0.73621 -0.36568 2.03151 C -1.81667 1.72251 2.84806 H 0.21298 0.1432 2.21715 H -0.66393 -0.99016 1.13601 H -2.09659 1.15908 3.73661 H -0.83897 2.18403 2.99078 H -2.56131 2.48668 2.62503 C -1.23593 1.4851 0.45876 H -0.23735 1.87578 0.65823 H -1.20503 0.78827 -0.37987 H -1.91339 2.30791 0.22961 N -1.73796 0.76801 1.68164 O -1.1384 -1.03183 3.16356 H -1.52666 -1.89084 2.94913 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 -3.097811 0.181749 1.416568 2 1 0 -3.788332 0.988648 1.170997 3 1 0 -3.029287 -0.512267 0.577263 4 1 0 -3.435826 -0.334572 2.313800 5 6 0 -0.736209 -0.365679 2.031505 6 6 0 -1.816674 1.722506 2.848061 7 1 0 0.212978 0.143200 2.217151 8 1 0 -0.663925 -0.990157 1.136015 9 1 0 -2.096592 1.159080 3.736613 10 1 0 -0.838965 2.184030 2.990782 11 1 0 -2.561314 2.486675 2.625028 12 6 0 -1.235925 1.485101 0.458758 13 1 0 -0.237350 1.875780 0.658226 14 1 0 -1.205028 0.788267 -0.379865 15 1 0 -1.913392 2.307914 0.229609 16 7 0 -1.737956 0.768014 1.681642 17 8 0 -1.138397 -1.031827 3.163556 18 1 0 -1.526656 -1.890836 2.949127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090051 0.000000 3 H 1.091232 1.783652 0.000000 4 H 1.088975 1.783584 1.792320 0.000000 5 C 2.500998 3.448207 2.719286 2.714515 0.000000 6 C 2.462604 2.690451 3.408983 2.671827 2.488912 7 H 3.406427 4.221339 3.692039 3.681220 1.092876 8 H 2.715856 3.698488 2.476998 3.082273 1.094121 9 H 2.709285 3.077892 3.693889 2.459459 2.661377 10 H 3.404360 3.665968 4.229965 3.680400 2.726130 11 H 2.657233 2.421542 3.661420 2.970028 3.437907 12 C 2.466322 2.696021 2.686944 3.404696 2.479644 13 H 3.409848 3.695864 3.674811 4.225734 2.675611 14 H 2.679116 3.019733 2.436268 3.673290 2.714054 15 H 2.707822 2.478321 3.052787 3.693831 3.432301 16 N 1.504386 2.124495 2.127512 2.120868 1.552791 17 O 2.892064 3.882624 3.245662 2.546847 1.373699 18 H 3.018754 4.070424 3.127953 2.543723 1.947547 6 7 8 9 10 6 C 0.000000 7 H 2.647969 0.000000 8 H 3.408588 1.795080 0.000000 9 H 1.088728 2.945317 3.665360 0.000000 10 H 1.090545 2.422824 3.680525 1.785613 0.000000 11 H 1.090040 3.654440 4.231502 1.792790 1.786577 12 C 2.470303 2.644232 2.629213 3.404610 2.656544 13 H 2.704281 2.373789 2.936638 3.667002 2.428534 14 H 3.415614 3.028423 2.398641 4.228212 3.666527 15 H 2.684837 3.627363 3.641430 3.694923 2.965437 16 N 1.509233 2.117382 2.131295 2.122371 2.127706 17 O 2.854111 2.025484 2.082734 2.458985 3.234385 18 H 3.626371 2.774782 2.200660 3.201086 4.132697 11 12 13 14 15 11 H 0.000000 12 C 2.729933 0.000000 13 H 3.105207 1.090674 0.000000 14 H 3.708569 1.090789 1.787937 0.000000 15 H 2.487929 1.090180 1.783135 1.783975 0.000000 16 N 2.126427 1.503893 2.127521 2.129374 2.123787 17 O 3.833349 3.695994 3.942429 3.984095 4.512486 18 H 4.509785 4.205165 4.593249 4.285233 5.017454 16 17 18 16 N 0.000000 17 O 2.407274 0.000000 18 H 2.953075 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528639 2.6802244 2.6737021 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9016628623 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942761. 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) = -289.394707550 A.U. after 14 cycles NFock= 14 Conv=0.39D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.93D+01 1.62D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.95D+00 2.46D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.88D-02 2.44D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 2.85D-05 6.96D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 2.01D-08 1.60D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 1.13D-11 3.79D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 4.93D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 287 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 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 -- -19.35128 -14.63752 -10.47074 -10.41272 -10.41091 Alpha occ. eigenvalues -- -10.40419 -1.24402 -1.17537 -0.92488 -0.91948 Alpha occ. eigenvalues -- -0.90389 -0.80326 -0.73457 -0.70801 -0.69721 Alpha occ. eigenvalues -- -0.66944 -0.63564 -0.60343 -0.59480 -0.58367 Alpha occ. eigenvalues -- -0.57758 -0.57476 -0.57240 -0.52930 -0.48759 Alpha virt. eigenvalues -- -0.12459 -0.09724 -0.06800 -0.06442 -0.06155 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02503 -0.01877 -0.01196 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01066 0.02306 0.03737 Alpha virt. eigenvalues -- 0.04672 0.07484 0.29048 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31336 0.33227 0.37270 0.42197 0.43045 Alpha virt. eigenvalues -- 0.46484 0.53806 0.54802 0.56265 0.58432 Alpha virt. eigenvalues -- 0.59621 0.62402 0.64452 0.66458 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69453 0.70829 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74016 0.74220 0.75659 0.77516 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89923 0.99101 1.03815 1.06084 Alpha virt. eigenvalues -- 1.19234 1.26027 1.26835 1.27802 1.30635 Alpha virt. eigenvalues -- 1.31486 1.42944 1.43179 1.55196 1.60216 Alpha virt. eigenvalues -- 1.60809 1.62959 1.63731 1.64976 1.65624 Alpha virt. eigenvalues -- 1.68974 1.69914 1.72326 1.82403 1.82520 Alpha virt. eigenvalues -- 1.83685 1.85762 1.86324 1.87873 1.89285 Alpha virt. eigenvalues -- 1.90827 1.91282 1.91721 1.93148 1.93497 Alpha virt. eigenvalues -- 2.05311 2.11110 2.11926 2.14381 2.20450 Alpha virt. eigenvalues -- 2.22419 2.23126 2.27116 2.39892 2.40656 Alpha virt. eigenvalues -- 2.41764 2.44846 2.45103 2.46127 2.47685 Alpha virt. eigenvalues -- 2.48942 2.50539 2.52993 2.63709 2.66911 Alpha virt. eigenvalues -- 2.68476 2.70202 2.73460 2.74438 2.74781 Alpha virt. eigenvalues -- 2.76844 2.81830 2.97625 3.03969 3.04958 Alpha virt. eigenvalues -- 3.06837 3.21022 3.22183 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25569 3.28293 3.31118 3.33361 3.79762 Alpha virt. eigenvalues -- 3.98770 4.31199 4.33471 4.34015 4.34734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942789 0.392157 0.387542 0.386623 -0.033175 -0.046599 2 H 0.392157 0.493706 -0.023188 -0.021882 0.003679 -0.003364 3 H 0.387542 -0.023188 0.514773 -0.023881 -0.002096 0.003935 4 H 0.386623 -0.021882 -0.023881 0.498246 -0.003743 -0.002799 5 C -0.033175 0.003679 -0.002096 -0.003743 4.733887 -0.039809 6 C -0.046599 -0.003364 0.003935 -0.002799 -0.039809 4.938257 7 H 0.004593 -0.000144 -0.000034 0.000227 0.402633 -0.004804 8 H -0.005394 -0.000040 0.003614 0.000185 0.386345 0.004342 9 H -0.003001 -0.000308 0.000014 0.003208 -0.005800 0.389132 10 H 0.003874 0.000019 -0.000202 0.000042 -0.002215 0.389067 11 H -0.003245 0.003398 0.000049 -0.000538 0.003543 0.391117 12 C -0.042092 -0.002642 -0.003161 0.004098 -0.035585 -0.043566 13 H 0.004070 0.000010 0.000004 -0.000187 -0.002561 -0.003419 14 H -0.003092 -0.000386 0.003268 0.000036 -0.003342 0.003939 15 H -0.003448 0.002946 -0.000344 -0.000054 0.002800 -0.002435 16 N 0.225068 -0.028517 -0.030478 -0.032508 0.165981 0.234241 17 O -0.000116 0.000204 -0.000481 0.010624 0.274717 -0.004478 18 H 0.001958 -0.000017 -0.000044 0.000195 -0.025464 0.000025 7 8 9 10 11 12 1 C 0.004593 -0.005394 -0.003001 0.003874 -0.003245 -0.042092 2 H -0.000144 -0.000040 -0.000308 0.000019 0.003398 -0.002642 3 H -0.000034 0.003614 0.000014 -0.000202 0.000049 -0.003161 4 H 0.000227 0.000185 0.003208 0.000042 -0.000538 0.004098 5 C 0.402633 0.386345 -0.005800 -0.002215 0.003543 -0.035585 6 C -0.004804 0.004342 0.389132 0.389067 0.391117 -0.043566 7 H 0.530635 -0.033466 -0.000239 0.003717 -0.000042 -0.000490 8 H -0.033466 0.556315 0.000336 -0.000023 -0.000158 0.000313 9 H -0.000239 0.000336 0.473984 -0.021562 -0.022298 0.003706 10 H 0.003717 -0.000023 -0.021562 0.506188 -0.024008 -0.002718 11 H -0.000042 -0.000158 -0.022298 -0.024008 0.505074 -0.003287 12 C -0.000490 0.000313 0.003706 -0.002718 -0.003287 4.920401 13 H 0.004626 -0.000731 0.000017 0.003257 -0.000321 0.389734 14 H -0.000399 0.003943 -0.000181 0.000042 -0.000009 0.389132 15 H -0.000247 -0.000068 0.000006 -0.000518 0.003097 0.391297 16 N -0.049003 -0.039468 -0.028617 -0.030277 -0.029295 0.232373 17 O -0.037679 -0.025112 0.011008 -0.000240 0.000073 0.002111 18 H 0.005445 -0.011232 -0.000288 0.000003 -0.000005 -0.000083 13 14 15 16 17 18 1 C 0.004070 -0.003092 -0.003448 0.225068 -0.000116 0.001958 2 H 0.000010 -0.000386 0.002946 -0.028517 0.000204 -0.000017 3 H 0.000004 0.003268 -0.000344 -0.030478 -0.000481 -0.000044 4 H -0.000187 0.000036 -0.000054 -0.032508 0.010624 0.000195 5 C -0.002561 -0.003342 0.002800 0.165981 0.274717 -0.025464 6 C -0.003419 0.003939 -0.002435 0.234241 -0.004478 0.000025 7 H 0.004626 -0.000399 -0.000247 -0.049003 -0.037679 0.005445 8 H -0.000731 0.003943 -0.000068 -0.039468 -0.025112 -0.011232 9 H 0.000017 -0.000181 0.000006 -0.028617 0.011008 -0.000288 10 H 0.003257 0.000042 -0.000518 -0.030277 -0.000240 0.000003 11 H -0.000321 -0.000009 0.003097 -0.029295 0.000073 -0.000005 12 C 0.389734 0.389132 0.391297 0.232373 0.002111 -0.000083 13 H 0.501407 -0.023641 -0.023140 -0.029910 0.000045 0.000004 14 H -0.023641 0.506259 -0.023207 -0.029717 0.000026 -0.000013 15 H -0.023140 -0.023207 0.496925 -0.027542 -0.000081 0.000003 16 N -0.029910 -0.029717 -0.027542 6.962765 -0.062566 0.000500 17 O 0.000045 0.000026 -0.000081 -0.062566 8.022686 0.297600 18 H 0.000004 -0.000013 0.000003 0.000500 0.297600 0.376951 Mulliken charges: 1 1 C -0.208511 2 H 0.184370 3 H 0.170709 4 H 0.182108 5 C 0.180204 6 C -0.202782 7 H 0.174674 8 H 0.160299 9 H 0.200885 10 H 0.175553 11 H 0.176856 12 C -0.199541 13 H 0.180735 14 H 0.177342 15 H 0.184010 16 N -0.403031 17 O -0.488343 18 H 0.354462 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328676 5 C 0.515178 6 C 0.350512 12 C 0.342547 16 N -0.403031 17 O -0.133881 APT charges: 1 1 C 0.165971 2 H 0.055057 3 H 0.040958 4 H 0.061203 5 C 0.702342 6 C 0.172421 7 H 0.009734 8 H -0.001562 9 H 0.076062 10 H 0.047164 11 H 0.048824 12 C 0.181509 13 H 0.050277 14 H 0.046034 15 H 0.053753 16 N -0.444880 17 O -0.576661 18 H 0.311795 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323188 5 C 0.710513 6 C 0.344471 12 C 0.331572 16 N -0.444880 17 O -0.264866 Electronic spatial extent (au): = 1788.0669 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5420 Y= 2.3715 Z= 7.1912 Tot= 11.4151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8444 YY= -23.8809 ZZ= -23.0289 XY= -3.5071 XZ= -14.1568 YZ= 3.3804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0737 YY= -2.9628 ZZ= -2.1109 XY= -3.5071 XZ= -14.1568 YZ= 3.3804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.1537 YYY= -51.7624 ZZZ= -182.3872 XYY= 38.3059 XXY= -8.7515 XXZ= -33.4265 XZZ= 29.5045 YZZ= -7.9508 YYZ= -42.6844 XYZ= -3.6396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.3262 YYYY= -286.9481 ZZZZ= -993.3640 XXXY= 75.8965 XXXZ= 238.4531 YYYX= 95.3751 YYYZ= -74.9984 ZZZX= 255.7308 ZZZY= -29.7049 XXYY= -143.5725 XXZZ= -228.0293 YYZZ= -158.3416 XXYZ= -11.9378 YYXZ= 63.1599 ZZXY= 27.1832 N-N= 2.849016628623D+02 E-N=-1.231889890097D+03 KE= 2.866398328527D+02 Exact polarizability: 49.719 0.473 53.426 -0.072 -1.692 50.929 Approx polarizability: 67.301 1.076 71.260 -0.178 -1.847 69.815 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 --- -9.2718 -0.0003 -0.0001 0.0008 3.3894 8.7310 Low frequencies --- 131.5035 213.5522 255.4252 Diagonal vibrational polarizability: 30.5820808 17.5657093 5.3947645 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 -- 131.5011 213.5519 255.4250 Red. masses -- 2.1544 1.1231 2.6781 Frc consts -- 0.0220 0.0302 0.1029 IR Inten -- 5.0812 3.3693 29.3894 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.09 0.01 -0.01 0.04 -0.09 0.12 0.00 2 1 0.05 -0.10 -0.11 -0.07 0.00 0.32 0.04 0.14 -0.28 3 1 0.09 -0.22 0.24 -0.05 0.18 -0.12 -0.07 -0.09 0.17 4 1 0.02 0.13 0.18 0.16 -0.24 -0.03 -0.28 0.37 0.08 5 6 0.07 0.09 0.08 0.01 0.02 0.01 -0.01 -0.01 0.01 6 6 0.01 0.10 -0.04 0.01 0.04 -0.02 -0.12 0.09 -0.03 7 1 -0.02 0.15 0.37 0.00 0.03 0.07 -0.03 0.03 -0.01 8 1 0.33 0.22 0.01 0.06 0.05 0.00 -0.05 0.07 -0.06 9 1 0.20 0.12 0.04 -0.27 0.12 -0.06 -0.27 0.16 -0.03 10 1 -0.06 0.28 -0.19 0.09 -0.18 0.16 -0.10 0.03 0.08 11 1 -0.15 -0.04 0.00 0.23 0.20 -0.16 -0.03 0.13 -0.16 12 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 0.07 -0.08 0.03 13 1 0.04 -0.14 -0.14 -0.16 0.32 0.09 0.01 0.02 0.13 14 1 -0.19 -0.04 -0.03 0.33 -0.13 0.09 0.26 -0.19 0.12 15 1 0.04 0.04 0.03 -0.23 -0.26 -0.24 0.04 -0.17 -0.20 16 7 0.02 0.03 0.03 0.01 0.01 0.01 -0.06 0.02 0.04 17 8 -0.11 -0.13 -0.11 -0.04 -0.03 -0.03 0.21 -0.15 -0.02 18 1 -0.02 -0.11 -0.33 0.09 -0.08 -0.08 -0.32 0.11 -0.09 4 5 6 A A A Frequencies -- 268.1203 288.1980 341.1334 Red. masses -- 1.0676 1.1435 1.5194 Frc consts -- 0.0452 0.0560 0.1042 IR Inten -- 1.6942 0.0348 52.3136 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.03 0.05 -0.01 0.06 -0.06 -0.03 2 1 0.05 -0.02 -0.18 -0.10 0.11 0.41 -0.04 -0.11 0.10 3 1 0.06 -0.13 0.10 -0.13 0.37 -0.28 0.11 0.05 -0.12 4 1 -0.06 0.14 0.05 0.14 -0.30 -0.15 0.12 -0.20 -0.08 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.02 -0.07 0.03 6 6 0.04 -0.02 0.02 -0.03 0.03 -0.01 0.02 0.08 -0.05 7 1 0.01 -0.06 -0.03 -0.02 0.03 0.03 0.01 -0.15 0.04 8 1 -0.06 -0.04 0.00 0.01 0.02 0.01 -0.08 -0.06 0.01 9 1 0.36 -0.10 0.07 0.31 -0.03 0.06 0.00 0.16 -0.01 10 1 -0.04 0.21 -0.19 -0.13 0.31 -0.24 0.04 0.05 -0.08 11 1 -0.19 -0.19 0.19 -0.29 -0.19 0.12 0.06 0.09 -0.12 12 6 -0.01 0.02 0.00 0.04 -0.04 0.00 -0.06 0.09 0.01 13 1 -0.18 0.39 0.12 0.06 -0.09 0.01 -0.05 0.07 -0.04 14 1 0.37 -0.07 0.09 0.03 -0.07 0.02 -0.14 0.17 -0.06 15 1 -0.26 -0.24 -0.22 0.09 -0.01 -0.04 -0.08 0.12 0.15 16 7 0.01 0.00 0.00 -0.02 0.01 0.00 0.02 0.01 0.00 17 8 -0.03 0.01 0.01 0.03 -0.03 0.01 0.03 -0.06 0.04 18 1 -0.17 0.08 0.02 0.05 -0.04 0.00 -0.75 0.29 0.01 7 8 9 A A A Frequencies -- 354.9966 392.5157 433.6644 Red. masses -- 2.2004 1.6891 2.5007 Frc consts -- 0.1634 0.1533 0.2771 IR Inten -- 3.5234 26.4818 3.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.14 -0.03 0.01 -0.09 -0.02 0.12 0.12 2 1 -0.08 -0.20 0.13 0.04 0.04 -0.21 0.09 0.24 0.21 3 1 0.02 -0.19 0.20 0.05 -0.01 -0.07 -0.33 0.05 0.16 4 1 0.18 -0.06 0.22 -0.15 0.04 -0.12 0.04 0.26 0.23 5 6 -0.08 -0.06 -0.12 -0.01 -0.05 0.04 0.11 -0.09 0.05 6 6 -0.07 0.10 -0.07 0.07 0.09 -0.08 -0.11 -0.10 -0.12 7 1 0.03 -0.20 -0.31 -0.02 -0.01 -0.01 0.07 -0.05 0.12 8 1 -0.33 -0.09 -0.12 -0.03 -0.06 0.04 0.20 -0.14 0.09 9 1 -0.05 0.18 -0.01 0.12 0.23 0.03 -0.18 -0.12 -0.16 10 1 -0.12 0.21 -0.10 0.10 0.08 -0.23 -0.19 0.03 0.03 11 1 -0.14 0.00 -0.18 0.08 0.08 -0.12 -0.17 -0.19 -0.22 12 6 0.14 0.05 0.09 -0.06 0.07 0.07 -0.01 0.13 -0.05 13 1 0.13 -0.02 0.25 -0.10 0.14 0.09 -0.04 0.21 -0.03 14 1 0.21 0.11 0.04 -0.02 0.15 0.00 0.02 0.26 -0.16 15 1 0.21 0.10 0.07 -0.14 0.03 0.15 -0.11 0.09 0.12 16 7 0.00 0.01 0.01 -0.03 -0.04 0.02 0.09 -0.06 -0.09 17 8 -0.03 0.03 -0.05 0.02 -0.08 0.05 -0.02 -0.03 0.06 18 1 0.20 -0.10 0.07 0.64 -0.37 0.10 0.05 -0.06 0.07 10 11 12 A A A Frequencies -- 448.7109 551.7107 736.3768 Red. masses -- 2.1623 3.0599 4.1968 Frc consts -- 0.2565 0.5488 1.3408 IR Inten -- 5.9853 2.2805 21.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.08 -0.02 0.00 0.05 -0.03 -0.23 -0.10 -0.05 2 1 0.17 0.08 -0.07 0.22 0.25 0.00 -0.23 -0.09 -0.06 3 1 0.23 0.10 -0.04 -0.08 0.16 -0.12 -0.21 -0.09 -0.06 4 1 0.07 0.04 -0.08 -0.23 0.03 -0.13 -0.24 -0.09 -0.05 5 6 -0.01 -0.09 -0.04 0.13 0.00 -0.08 0.29 -0.22 -0.02 6 6 -0.11 0.07 0.09 -0.01 0.02 -0.06 -0.02 0.17 0.20 7 1 0.12 -0.27 -0.21 0.13 -0.01 -0.05 0.26 -0.18 0.03 8 1 -0.29 -0.10 -0.05 0.17 -0.01 -0.08 0.27 -0.25 0.00 9 1 -0.19 0.01 0.03 -0.04 0.24 0.07 -0.02 0.17 0.20 10 1 -0.19 0.19 0.24 -0.05 0.13 -0.14 0.00 0.17 0.18 11 1 -0.18 -0.04 -0.02 -0.04 -0.08 -0.32 -0.01 0.18 0.18 12 6 -0.09 -0.05 -0.08 -0.09 -0.12 0.21 0.04 0.05 -0.09 13 1 -0.05 0.00 -0.35 -0.10 -0.06 0.16 0.06 0.00 -0.06 14 1 -0.26 -0.17 0.02 -0.09 -0.04 0.15 0.07 0.01 -0.06 15 1 -0.17 -0.12 -0.06 -0.14 -0.15 0.30 0.12 0.09 -0.20 16 7 0.10 0.06 0.07 0.06 -0.16 0.10 -0.02 0.02 -0.01 17 8 -0.02 -0.02 0.01 -0.04 0.13 -0.11 -0.04 0.05 -0.03 18 1 0.24 -0.16 0.08 -0.26 0.23 -0.07 -0.03 0.01 0.10 13 14 15 A A A Frequencies -- 838.4182 931.6317 982.3145 Red. masses -- 3.2732 2.4734 2.3508 Frc consts -- 1.3556 1.2648 1.3365 IR Inten -- 96.1477 22.3842 11.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.09 0.01 0.17 0.06 0.00 -0.08 -0.03 -0.09 2 1 -0.20 -0.18 -0.04 0.15 0.06 0.09 -0.20 -0.07 0.09 3 1 0.27 0.01 0.09 -0.09 -0.03 0.05 -0.31 -0.21 0.04 4 1 0.29 0.04 0.05 0.24 0.15 0.08 0.33 0.13 0.16 5 6 0.15 -0.16 0.03 -0.07 -0.05 -0.06 -0.03 0.05 0.00 6 6 -0.02 -0.05 -0.12 -0.03 0.11 0.15 0.03 0.10 0.03 7 1 0.06 -0.02 0.05 -0.31 0.28 0.20 0.03 -0.05 -0.04 8 1 0.09 -0.11 -0.01 0.44 -0.09 0.00 -0.06 -0.01 0.03 9 1 0.07 -0.22 -0.19 0.02 0.13 0.18 -0.03 -0.29 -0.24 10 1 0.05 -0.20 -0.11 0.05 -0.01 -0.03 -0.03 0.14 0.35 11 1 0.04 0.11 0.23 0.02 0.15 0.11 -0.09 0.01 0.16 12 6 -0.10 -0.06 0.15 -0.03 -0.04 -0.02 -0.03 -0.11 0.15 13 1 -0.05 -0.24 0.26 -0.08 -0.07 0.28 -0.06 0.08 -0.03 14 1 -0.02 -0.20 0.28 0.15 0.19 -0.21 -0.10 0.05 0.01 15 1 0.16 0.06 -0.20 0.02 0.03 0.10 -0.17 -0.18 0.33 16 7 -0.16 0.20 -0.07 -0.09 -0.13 -0.13 0.13 0.06 -0.16 17 8 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.03 0.03 18 1 0.04 -0.04 0.13 -0.02 -0.03 0.22 0.01 -0.01 -0.08 16 17 18 A A A Frequencies -- 1032.9536 1075.2357 1122.2559 Red. masses -- 1.2963 1.1954 1.4482 Frc consts -- 0.8149 0.8142 1.0746 IR Inten -- 20.2079 0.3394 38.1570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.02 0.00 0.07 0.00 0.00 0.02 2 1 -0.24 -0.16 -0.07 0.04 -0.01 -0.16 0.00 -0.01 0.00 3 1 0.19 -0.02 0.06 0.33 0.18 -0.05 0.04 0.02 0.00 4 1 0.09 -0.08 -0.01 -0.31 -0.20 -0.15 -0.06 -0.03 -0.02 5 6 -0.07 -0.06 -0.06 -0.01 0.00 0.00 -0.02 -0.05 0.06 6 6 0.04 -0.03 -0.01 0.05 0.04 -0.03 -0.07 0.03 -0.05 7 1 -0.28 0.18 0.31 -0.02 0.01 0.03 -0.03 -0.04 0.13 8 1 0.42 0.04 -0.10 0.04 0.01 -0.01 -0.05 0.10 -0.05 9 1 -0.10 0.06 0.00 -0.09 -0.27 -0.27 0.16 -0.16 -0.10 10 1 -0.07 0.18 0.11 -0.06 0.16 0.37 0.08 -0.28 -0.11 11 1 -0.04 -0.18 -0.24 -0.13 -0.11 0.06 0.03 0.26 0.40 12 6 0.03 0.02 0.02 -0.04 -0.05 -0.04 0.09 -0.04 -0.02 13 1 0.06 0.08 -0.23 -0.10 -0.07 0.34 0.00 0.29 -0.21 14 1 -0.12 -0.11 0.13 0.20 0.20 -0.24 -0.11 0.18 -0.21 15 1 -0.08 -0.08 -0.02 0.08 0.10 0.12 -0.24 -0.20 0.40 16 7 0.04 0.03 0.03 0.01 0.00 0.00 -0.01 0.00 0.05 17 8 0.02 0.02 -0.02 0.00 0.00 0.00 0.02 0.04 -0.08 18 1 -0.03 -0.06 0.40 0.00 -0.01 0.04 0.00 -0.02 0.24 19 20 21 A A A Frequencies -- 1132.8098 1183.7499 1219.0206 Red. masses -- 1.2694 3.3397 1.2602 Frc consts -- 0.9597 2.7572 1.1034 IR Inten -- 6.5452 90.3515 8.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.01 0.03 -0.04 -0.04 -0.02 0.01 -0.06 2 1 0.43 0.27 0.09 0.09 0.07 0.13 -0.11 -0.03 0.07 3 1 -0.32 0.04 -0.13 -0.30 -0.09 -0.03 -0.10 -0.12 0.05 4 1 -0.28 0.08 0.00 0.01 0.14 0.06 0.22 0.08 0.07 5 6 -0.03 0.00 -0.05 -0.11 -0.09 0.29 0.03 0.03 -0.01 6 6 -0.01 0.03 -0.04 0.08 -0.02 0.02 -0.01 -0.05 0.01 7 1 -0.05 -0.07 0.22 -0.08 -0.09 0.15 0.14 -0.25 0.20 8 1 0.11 0.16 -0.15 -0.33 -0.18 0.35 -0.14 0.38 -0.26 9 1 0.07 -0.16 -0.14 -0.16 0.09 0.02 0.01 0.14 0.13 10 1 0.03 -0.09 0.05 -0.08 0.26 0.20 -0.01 0.00 -0.12 11 1 -0.01 0.10 0.19 -0.06 -0.23 -0.22 0.06 -0.02 -0.11 12 6 -0.03 0.04 0.03 -0.05 0.03 -0.01 -0.05 -0.05 -0.05 13 1 0.04 -0.12 -0.01 -0.02 -0.13 0.12 -0.12 -0.07 0.32 14 1 -0.01 -0.16 0.21 0.09 -0.03 0.04 0.21 0.16 -0.23 15 1 0.10 0.08 -0.25 0.10 0.12 -0.15 0.10 0.11 0.10 16 7 0.04 0.03 0.00 0.01 0.01 -0.02 0.03 0.04 0.05 17 8 0.00 -0.01 0.01 0.08 0.10 -0.23 -0.01 -0.01 0.00 18 1 -0.02 -0.08 0.34 0.10 0.04 0.07 -0.05 -0.09 0.41 22 23 24 A A A Frequencies -- 1275.8376 1289.2500 1329.3951 Red. masses -- 2.0414 1.8700 1.7343 Frc consts -- 1.9578 1.8313 1.8058 IR Inten -- 5.9088 1.5475 19.4415 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.10 -0.05 0.08 -0.02 0.02 0.05 0.05 2 1 -0.08 0.00 0.24 -0.31 -0.15 -0.05 -0.06 -0.08 -0.14 3 1 -0.31 -0.24 0.08 0.23 -0.10 0.15 0.14 0.07 0.03 4 1 0.28 0.22 0.11 0.26 -0.12 -0.01 -0.05 -0.15 -0.09 5 6 0.05 -0.01 -0.03 -0.04 0.02 0.02 0.06 0.07 0.05 6 6 0.09 0.05 -0.07 -0.07 0.07 -0.04 0.04 0.03 0.04 7 1 -0.02 0.16 -0.14 0.04 -0.13 0.03 0.23 -0.23 0.04 8 1 -0.02 0.10 -0.11 0.07 -0.07 0.09 -0.37 0.36 -0.18 9 1 -0.12 -0.22 -0.31 0.20 -0.18 -0.11 -0.10 -0.05 -0.06 10 1 -0.02 0.13 0.44 0.09 -0.28 0.00 0.01 0.08 0.06 11 1 -0.21 -0.17 0.15 -0.03 0.20 0.30 -0.07 -0.11 -0.09 12 6 0.03 0.04 -0.05 -0.07 0.07 -0.01 0.04 0.05 0.05 13 1 0.03 0.03 -0.02 0.05 -0.28 0.09 0.11 -0.02 -0.22 14 1 -0.05 -0.03 0.01 0.15 -0.17 0.19 -0.16 -0.08 0.14 15 1 -0.03 -0.01 -0.02 0.13 0.16 -0.28 -0.11 -0.13 -0.16 16 7 -0.13 -0.08 0.16 0.12 -0.14 0.04 -0.08 -0.11 -0.12 17 8 -0.02 0.00 0.02 0.01 0.01 -0.03 -0.01 -0.02 -0.02 18 1 -0.04 0.01 -0.02 0.01 0.01 0.00 -0.09 -0.10 0.46 25 26 27 A A A Frequencies -- 1396.9290 1433.0924 1444.8734 Red. masses -- 1.1759 1.1987 1.1429 Frc consts -- 1.3520 1.4504 1.4057 IR Inten -- 17.2393 3.0596 6.6451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.07 -0.03 -0.01 2 1 0.05 0.05 0.02 -0.07 -0.08 -0.04 0.33 0.30 -0.04 3 1 0.05 0.00 0.00 -0.07 0.01 -0.01 0.39 0.09 -0.06 4 1 0.04 0.01 0.03 -0.07 -0.03 -0.04 0.39 0.05 0.21 5 6 0.04 0.07 0.02 0.02 -0.09 0.04 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.04 -0.05 7 1 -0.03 0.41 -0.50 -0.28 0.54 -0.17 0.01 -0.04 0.04 8 1 -0.01 -0.29 0.27 -0.29 0.41 -0.33 -0.02 0.03 -0.02 9 1 0.06 -0.01 0.02 0.04 0.07 0.06 -0.04 0.35 0.18 10 1 -0.01 0.00 0.00 -0.04 0.04 0.04 -0.12 0.16 0.27 11 1 0.04 0.04 -0.02 0.06 0.08 0.08 0.01 0.09 0.36 12 6 -0.01 -0.01 0.00 -0.03 -0.01 0.03 0.00 0.00 0.01 13 1 -0.03 0.04 -0.02 0.01 0.01 -0.20 0.01 0.02 -0.06 14 1 0.05 -0.01 0.00 0.14 0.13 -0.08 -0.01 0.03 -0.02 15 1 0.07 0.07 0.03 0.13 0.07 -0.17 0.01 -0.01 -0.05 16 7 0.02 0.01 0.01 0.06 -0.02 -0.01 -0.02 -0.02 -0.02 17 8 -0.03 -0.05 -0.04 -0.01 0.01 0.02 0.00 0.00 0.00 18 1 -0.18 -0.13 0.57 0.00 0.04 -0.13 0.00 0.01 -0.03 28 29 30 A A A Frequencies -- 1452.0745 1486.3214 1495.8723 Red. masses -- 1.1446 1.0445 1.0604 Frc consts -- 1.4219 1.3595 1.3980 IR Inten -- 9.2752 0.1126 5.2926 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.01 0.00 -0.03 0.01 0.03 0.00 2 1 -0.16 -0.16 -0.03 -0.01 0.12 0.38 -0.01 0.01 0.05 3 1 -0.20 -0.02 0.02 0.25 -0.20 0.16 -0.09 -0.18 0.16 4 1 -0.20 -0.06 -0.12 -0.16 0.04 -0.06 -0.09 -0.19 -0.16 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 6 6 0.00 -0.04 -0.04 -0.02 -0.03 0.01 -0.01 0.00 -0.03 7 1 -0.03 0.09 -0.04 -0.01 0.02 0.01 0.04 -0.07 -0.06 8 1 -0.05 0.04 -0.03 -0.02 -0.01 0.00 0.09 0.02 0.01 9 1 0.00 0.29 0.17 0.11 -0.22 -0.08 0.17 0.15 0.13 10 1 -0.12 0.15 0.21 -0.18 0.35 -0.04 0.00 -0.08 0.24 11 1 0.06 0.13 0.29 0.34 0.30 -0.10 -0.04 -0.02 0.02 12 6 0.02 0.04 -0.06 0.02 0.02 0.01 0.03 -0.04 0.02 13 1 0.01 -0.18 0.38 0.07 -0.21 0.12 -0.20 0.40 0.22 14 1 -0.11 -0.32 0.25 -0.13 0.16 -0.12 -0.49 0.08 -0.09 15 1 -0.25 -0.09 0.33 -0.19 -0.21 -0.20 0.26 0.08 -0.34 16 7 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1501.2726 1503.6725 1513.7624 Red. masses -- 1.1045 1.0825 1.0901 Frc consts -- 1.4667 1.4421 1.4717 IR Inten -- 3.5494 1.1508 25.4315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.04 -0.02 0.00 0.01 0.01 0.02 2 1 0.08 0.03 -0.13 -0.28 -0.25 0.08 0.02 -0.11 -0.37 3 1 0.12 0.23 -0.20 -0.03 0.23 -0.20 -0.30 0.10 -0.09 4 1 0.20 0.19 0.21 -0.23 0.35 0.11 0.19 -0.12 0.00 5 6 0.01 -0.03 0.02 -0.01 0.03 -0.01 0.03 0.03 -0.05 6 6 -0.03 0.03 0.02 -0.01 -0.01 -0.04 -0.02 -0.02 -0.01 7 1 -0.06 0.13 -0.06 0.07 -0.12 0.03 -0.06 0.02 0.36 8 1 -0.07 0.13 -0.10 0.07 -0.10 0.08 -0.27 -0.24 0.13 9 1 0.40 -0.19 0.02 0.25 0.20 0.18 0.20 -0.15 -0.03 10 1 0.07 -0.20 0.16 -0.02 -0.11 0.34 -0.17 0.29 0.12 11 1 0.01 -0.07 -0.41 -0.04 -0.03 0.02 0.30 0.26 -0.08 12 6 0.03 0.02 -0.04 -0.01 0.00 0.04 0.00 -0.01 0.00 13 1 -0.03 -0.04 0.35 0.10 -0.17 -0.18 -0.04 0.13 -0.09 14 1 -0.27 -0.12 0.07 0.12 0.26 -0.19 0.02 0.01 -0.01 15 1 -0.13 -0.09 0.02 -0.07 -0.13 -0.21 0.12 0.09 -0.02 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.04 0.01 -0.02 0.06 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1521.4892 1530.2459 1540.6050 Red. masses -- 1.0549 1.0763 1.0728 Frc consts -- 1.4388 1.4849 1.5002 IR Inten -- 32.9940 17.0897 51.1612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.00 0.02 0.01 2 1 0.10 0.00 -0.32 0.09 0.16 0.21 0.18 0.11 -0.15 3 1 -0.25 0.01 -0.01 0.12 -0.25 0.21 -0.18 -0.19 0.16 4 1 0.21 -0.21 -0.03 -0.07 -0.16 -0.13 0.12 -0.34 -0.15 5 6 0.00 0.00 -0.01 0.04 0.01 -0.05 -0.03 -0.01 0.03 6 6 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 7 1 -0.04 0.09 -0.01 -0.15 0.19 0.40 0.11 -0.15 -0.28 8 1 -0.02 -0.08 0.05 -0.41 -0.21 0.08 0.31 0.15 -0.06 9 1 -0.20 0.06 -0.03 0.17 0.11 0.11 0.34 -0.01 0.10 10 1 0.07 -0.08 -0.15 0.11 -0.29 0.18 -0.04 -0.02 0.28 11 1 -0.12 -0.09 0.13 -0.18 -0.19 -0.11 0.08 0.02 -0.22 12 6 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.10 -0.32 0.20 0.05 -0.11 -0.05 0.10 -0.17 -0.21 14 1 -0.17 0.29 -0.23 0.11 0.00 0.00 0.28 0.03 -0.01 15 1 -0.28 -0.32 -0.32 -0.08 -0.04 0.09 -0.10 -0.04 0.13 16 7 0.02 0.03 0.03 0.00 0.02 -0.01 -0.03 0.03 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.03 37 38 39 A A A Frequencies -- 3074.4106 3085.3862 3088.7142 Red. masses -- 1.0557 1.0316 1.0312 Frc consts -- 5.8792 5.7861 5.7964 IR Inten -- 8.9681 1.8245 2.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 2 1 -0.02 0.03 -0.01 0.14 -0.18 0.05 0.27 -0.33 0.10 3 1 0.01 -0.04 -0.04 -0.02 0.18 0.22 -0.04 0.32 0.39 4 1 -0.01 -0.02 0.03 0.06 0.10 -0.17 0.12 0.19 -0.33 5 6 0.05 -0.01 -0.04 -0.01 0.00 0.01 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 7 1 -0.51 -0.29 -0.11 0.07 0.04 0.02 -0.06 -0.03 -0.01 8 1 -0.04 0.44 0.63 0.01 -0.07 -0.10 0.00 0.03 0.05 9 1 -0.01 -0.01 0.02 0.02 0.03 -0.05 -0.07 -0.15 0.22 10 1 0.03 0.01 0.00 -0.08 -0.04 -0.01 0.31 0.14 0.04 11 1 -0.02 0.02 -0.01 0.05 -0.05 0.02 -0.23 0.23 -0.07 12 6 0.00 0.00 0.01 -0.01 -0.02 0.03 0.01 0.01 -0.01 13 1 0.11 0.04 0.03 0.47 0.18 0.10 -0.16 -0.06 -0.03 14 1 0.00 -0.09 -0.10 0.01 -0.34 -0.40 0.00 0.10 0.12 15 1 -0.07 0.08 -0.02 -0.31 0.37 -0.10 0.10 -0.11 0.03 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3094.7757 3146.7028 3182.0752 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8288 6.5063 6.6127 IR Inten -- 1.2578 4.2784 0.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.05 -0.03 2 1 -0.15 0.18 -0.05 0.02 -0.02 0.01 -0.32 0.38 -0.12 3 1 0.02 -0.19 -0.23 0.00 -0.01 -0.01 -0.04 0.32 0.40 4 1 -0.07 -0.11 0.19 0.00 0.00 -0.01 -0.03 -0.07 0.10 5 6 -0.01 0.00 0.01 -0.06 -0.06 -0.05 0.00 0.00 0.00 6 6 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 7 1 0.07 0.04 0.01 0.68 0.37 0.14 0.00 0.00 0.00 8 1 0.01 -0.07 -0.10 -0.04 0.35 0.49 0.00 0.00 0.00 9 1 -0.11 -0.22 0.34 0.00 -0.01 0.01 0.00 0.01 -0.01 10 1 0.47 0.21 0.06 -0.02 -0.01 0.00 0.14 0.07 0.02 11 1 -0.34 0.34 -0.10 -0.03 0.03 -0.01 0.11 -0.11 0.03 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.05 0.03 13 1 0.17 0.07 0.03 -0.04 -0.01 -0.01 -0.32 -0.11 -0.06 14 1 0.01 -0.12 -0.15 0.00 -0.04 -0.04 0.01 -0.32 -0.38 15 1 -0.11 0.13 -0.04 0.00 0.00 0.00 0.12 -0.13 0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.5010 3186.3049 3189.7294 Red. masses -- 1.1086 1.1086 1.1082 Frc consts -- 6.6237 6.6316 6.6434 IR Inten -- 1.1304 0.5027 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.01 -0.02 -0.01 0.01 -0.02 -0.02 2 1 -0.24 0.29 -0.09 -0.09 0.11 -0.04 -0.11 0.13 -0.04 3 1 -0.03 0.26 0.31 -0.01 0.10 0.13 -0.02 0.12 0.15 4 1 -0.02 -0.05 0.07 -0.01 -0.02 0.03 -0.03 -0.05 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.05 0.01 -0.01 0.07 -0.01 0.01 7 1 0.05 0.02 0.01 0.03 0.01 0.00 -0.03 -0.01 -0.01 8 1 0.00 0.03 0.03 0.00 0.02 0.03 0.00 0.00 -0.01 9 1 0.00 -0.01 0.02 0.00 0.02 -0.03 -0.01 -0.05 0.07 10 1 -0.08 -0.04 -0.01 0.36 0.17 0.05 -0.51 -0.24 -0.07 11 1 -0.07 0.07 -0.02 0.25 -0.26 0.08 -0.36 0.37 -0.12 12 6 -0.06 -0.03 -0.04 0.05 -0.06 -0.01 0.05 -0.02 0.01 13 1 0.59 0.23 0.12 -0.13 -0.06 -0.03 -0.29 -0.12 -0.06 14 1 -0.02 0.28 0.32 0.00 0.29 0.34 0.00 0.06 0.08 15 1 0.14 -0.18 0.04 -0.41 0.48 -0.13 -0.27 0.33 -0.09 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3199.0677 3206.3101 3824.6847 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6819 6.7130 9.2031 IR Inten -- 0.1509 0.3622 105.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.08 0.00 0.01 -0.02 0.00 0.00 0.00 2 1 0.29 -0.34 0.09 0.08 -0.09 0.02 0.00 0.00 0.00 3 1 -0.02 0.16 0.18 0.00 0.03 0.03 0.00 0.00 0.00 4 1 -0.25 -0.38 0.68 -0.06 -0.09 0.16 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.01 0.01 0.07 -0.06 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.05 0.11 -0.17 -0.22 -0.44 0.68 0.00 0.00 0.00 10 1 0.08 0.04 0.01 -0.24 -0.10 -0.04 0.00 0.00 0.00 11 1 -0.05 0.05 -0.02 0.29 -0.28 0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.02 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.89 -0.21 ------------------- - 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 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39691 673.35452 674.99712 X -0.23542 0.96048 0.14848 Y 0.76183 0.08751 0.64183 Z -0.60348 -0.26422 0.75233 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55286 2.68022 2.67370 Zero-point vibrational energy 443286.1 (Joules/Mol) 105.94792 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.20 307.25 367.50 385.76 414.65 (Kelvin) 490.81 510.76 564.74 623.95 645.59 793.79 1059.48 1206.30 1340.41 1413.33 1486.19 1547.02 1614.67 1629.86 1703.15 1753.90 1835.64 1854.94 1912.70 2009.87 2061.90 2078.85 2089.21 2138.48 2152.22 2159.99 2163.45 2177.96 2189.08 2201.68 2216.58 4423.39 4439.18 4443.97 4452.69 4527.40 4578.29 4581.78 4584.38 4589.30 4602.74 4613.16 5502.86 Zero-point correction= 0.168839 (Hartree/Particle) Thermal correction to Energy= 0.176528 Thermal correction to Enthalpy= 0.177472 Thermal correction to Gibbs Free Energy= 0.138228 Sum of electronic and zero-point Energies= -289.225869 Sum of electronic and thermal Energies= -289.218180 Sum of electronic and thermal Enthalpies= -289.217235 Sum of electronic and thermal Free Energies= -289.256480 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.773 28.605 82.597 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.996 22.644 16.499 Vibration 1 0.612 1.922 2.924 Vibration 2 0.644 1.820 2.013 Vibration 3 0.666 1.754 1.693 Vibration 4 0.673 1.732 1.608 Vibration 5 0.685 1.696 1.485 Vibration 6 0.721 1.593 1.207 Vibration 7 0.731 1.565 1.144 Vibration 8 0.760 1.486 0.991 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.262936D-63 -63.580150 -146.398707 Total V=0 0.120261D+15 14.080124 32.420683 Vib (Bot) 0.514851D-76 -76.288319 -175.660345 Vib (Bot) 1 0.154971D+01 0.190250 0.438067 Vib (Bot) 2 0.928727D+00 -0.032112 -0.073940 Vib (Bot) 3 0.762124D+00 -0.117974 -0.271646 Vib (Bot) 4 0.721490D+00 -0.141770 -0.326436 Vib (Bot) 5 0.664199D+00 -0.177702 -0.409174 Vib (Bot) 6 0.543928D+00 -0.264459 -0.608939 Vib (Bot) 7 0.518029D+00 -0.285646 -0.657725 Vib (Bot) 8 0.456561D+00 -0.340501 -0.784033 Vib (Bot) 9 0.400631D+00 -0.397255 -0.914714 Vib (Bot) 10 0.382577D+00 -0.417281 -0.960825 Vib (Bot) 11 0.283980D+00 -0.546712 -1.258852 Vib (V=0) 0.235481D+02 1.371955 3.159044 Vib (V=0) 1 0.212837D+01 0.328048 0.755357 Vib (V=0) 2 0.155477D+01 0.191665 0.441326 Vib (V=0) 3 0.141150D+01 0.149681 0.344653 Vib (V=0) 4 0.137781D+01 0.139189 0.320494 Vib (V=0) 5 0.133136D+01 0.124296 0.286201 Vib (V=0) 6 0.123882D+01 0.093009 0.214161 Vib (V=0) 7 0.121997D+01 0.086348 0.198824 Vib (V=0) 8 0.117709D+01 0.070809 0.163043 Vib (V=0) 9 0.114071D+01 0.057174 0.131648 Vib (V=0) 10 0.112958D+01 0.052915 0.121842 Vib (V=0) 11 0.107502D+01 0.031415 0.072336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151944D+06 5.181684 11.931269 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001191 0.000018482 0.000001008 2 1 0.000001311 0.000001030 -0.000006800 3 1 0.000001676 -0.000002105 -0.000004419 4 1 0.000003819 0.000007040 -0.000003749 5 6 -0.000045664 -0.000018401 -0.000010726 6 6 0.000000012 0.000014881 -0.000003047 7 1 -0.000008639 -0.000017071 0.000018346 8 1 0.000023003 -0.000008420 -0.000014311 9 1 -0.000000931 -0.000007232 -0.000003209 10 1 -0.000000924 0.000000094 -0.000007621 11 1 -0.000002374 0.000002100 0.000003684 12 6 -0.000027095 -0.000030261 0.000032062 13 1 0.000006198 0.000000252 0.000009521 14 1 -0.000000547 -0.000003436 0.000003120 15 1 -0.000000932 0.000000858 0.000003158 16 7 0.000016131 -0.000013385 -0.000007667 17 8 0.000037718 0.000040717 0.000006403 18 1 -0.000003952 0.000014857 -0.000015754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045664 RMS 0.000014823 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 --- 0.00122 0.00272 0.00290 0.00331 0.00575 Eigenvalues --- 0.01020 0.01060 0.01628 0.01669 0.01740 Eigenvalues --- 0.04722 0.05464 0.06012 0.06269 0.06377 Eigenvalues --- 0.06514 0.06745 0.06811 0.07741 0.07888 Eigenvalues --- 0.10825 0.11007 0.11115 0.11236 0.11616 Eigenvalues --- 0.12583 0.13416 0.16531 0.19481 0.19821 Eigenvalues --- 0.21603 0.25284 0.41600 0.42440 0.44398 Eigenvalues --- 0.50151 0.62229 0.67049 0.68246 0.77021 Eigenvalues --- 0.78044 0.82662 0.87220 0.90538 0.92431 Eigenvalues --- 0.93058 0.96064 1.12672 Angle between quadratic step and forces= 75.70 degrees. Linear search not attempted -- first point. TrRot= 0.000037 0.000050 -0.000064 0.000012 0.000021 0.000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.85401 0.00000 0.00000 -0.00001 0.00007 -5.85394 Y1 0.34346 0.00002 0.00000 0.00011 0.00002 0.34347 Z1 2.67693 0.00000 0.00000 -0.00020 -0.00014 2.67678 X2 -7.15891 0.00000 0.00000 0.00048 0.00052 -7.15839 Y2 1.86827 0.00000 0.00000 0.00009 -0.00004 1.86823 Z2 2.21286 -0.00001 0.00000 -0.00168 -0.00159 2.21127 X3 -5.72452 0.00000 0.00000 0.00028 0.00037 -5.72415 Y3 -0.96804 0.00000 0.00000 -0.00088 -0.00097 -0.96902 Z3 1.09087 0.00000 0.00000 0.00062 0.00068 1.09154 X4 -6.49277 0.00000 0.00000 -0.00091 -0.00076 -6.49353 Y4 -0.63225 0.00001 0.00000 0.00132 0.00121 -0.63104 Z4 4.37245 0.00000 0.00000 0.00014 0.00022 4.37267 X5 -1.39123 -0.00005 0.00000 0.00009 0.00023 -1.39101 Y5 -0.69103 -0.00002 0.00000 -0.00008 -0.00006 -0.69110 Z5 3.83899 -0.00001 0.00000 -0.00015 -0.00018 3.83881 X6 -3.43302 0.00000 0.00000 -0.00003 0.00004 -3.43298 Y6 3.25506 0.00001 0.00000 -0.00018 -0.00022 3.25485 Z6 5.38206 0.00000 0.00000 0.00009 0.00010 5.38216 X7 0.40247 -0.00001 0.00000 0.00000 0.00012 0.40259 Y7 0.27061 -0.00002 0.00000 -0.00009 -0.00003 0.27058 Z7 4.18981 0.00002 0.00000 0.00008 0.00001 4.18981 X8 -1.25464 0.00002 0.00000 0.00045 0.00058 -1.25406 Y8 -1.87113 -0.00001 0.00000 -0.00004 -0.00002 -1.87115 Z8 2.14676 -0.00001 0.00000 -0.00022 -0.00026 2.14650 X9 -3.96198 0.00000 0.00000 0.00137 0.00150 -3.96049 Y9 2.19034 -0.00001 0.00000 -0.00062 -0.00067 2.18967 Z9 7.06118 0.00000 0.00000 0.00026 0.00028 7.06145 X10 -1.58541 0.00000 0.00000 -0.00039 -0.00034 -1.58575 Y10 4.12722 0.00000 0.00000 0.00085 0.00086 4.12808 Z10 5.65176 -0.00001 0.00000 -0.00084 -0.00087 5.65088 X11 -4.84018 0.00000 0.00000 -0.00108 -0.00105 -4.84123 Y11 4.69913 0.00000 0.00000 -0.00098 -0.00105 4.69809 Z11 4.96058 0.00000 0.00000 0.00083 0.00087 4.96145 X12 -2.33556 -0.00003 0.00000 -0.00011 -0.00012 -2.33568 Y12 2.80643 -0.00003 0.00000 -0.00010 -0.00010 2.80633 Z12 0.86693 0.00003 0.00000 0.00024 0.00023 0.86716 X13 -0.44853 0.00001 0.00000 0.00006 0.00003 -0.44849 Y13 3.54471 0.00000 0.00000 -0.00044 -0.00041 3.54430 Z13 1.24387 0.00001 0.00000 0.00021 0.00016 1.24402 X14 -2.27717 0.00000 0.00000 -0.00045 -0.00046 -2.27763 Y14 1.48961 0.00000 0.00000 0.00010 0.00010 1.48971 Z14 -0.71784 0.00000 0.00000 0.00007 0.00005 -0.71779 X15 -3.61579 0.00000 0.00000 0.00014 0.00008 -3.61570 Y15 4.36133 0.00000 0.00000 0.00021 0.00017 4.36149 Z15 0.43390 0.00000 0.00000 0.00056 0.00057 0.43447 X16 -3.28426 0.00002 0.00000 -0.00001 0.00006 -3.28420 Y16 1.45134 -0.00001 0.00000 -0.00012 -0.00016 1.45118 Z16 3.17784 -0.00001 0.00000 0.00002 0.00003 3.17787 X17 -2.15126 0.00004 0.00000 0.00083 0.00104 -2.15022 Y17 -1.94987 0.00004 0.00000 0.00001 0.00001 -1.94987 Z17 5.97825 0.00001 0.00000 0.00003 0.00001 5.97827 X18 -2.88496 0.00000 0.00000 -0.00214 -0.00190 -2.88686 Y18 -3.57316 0.00001 0.00000 0.00139 0.00137 -3.57179 Z18 5.57304 -0.00002 0.00000 -0.00014 -0.00014 5.57290 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:43:43 2013.