Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83626/Gau-23164.inp" -scrdir="/home/scan-user-1/run/83626/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23165. 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.5771199.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)2(CH2CN]+ frequency -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.02996 0.02523 1.34253 H -3.76391 0.75694 1.00574 H -2.8192 -0.68846 0.54546 H -3.39452 -0.49433 2.22826 C -0.68504 -0.23164 2.14628 C -2.02838 1.7668 2.78802 H 0.22763 0.3333 2.35533 H -0.49124 -0.91748 1.31689 H -2.39551 1.24126 3.66917 H -1.10359 2.29552 3.02112 H -2.78004 2.46827 2.42684 C -1.23215 1.47663 0.46706 H -1.03848 0.74547 -0.31834 H -1.98909 2.18684 0.13529 H -0.31457 2.00529 0.72691 N -1.75288 0.7596 1.69174 C -1.10553 -0.97356 3.33129 N -1.45977 -1.55151 4.27214 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 -3.029955 0.025234 1.342527 2 1 0 -3.763910 0.756941 1.005739 3 1 0 -2.819195 -0.688462 0.545456 4 1 0 -3.394516 -0.494327 2.228265 5 6 0 -0.685035 -0.231640 2.146281 6 6 0 -2.028380 1.766804 2.788018 7 1 0 0.227632 0.333297 2.355326 8 1 0 -0.491240 -0.917479 1.316892 9 1 0 -2.395508 1.241262 3.669167 10 1 0 -1.103592 2.295517 3.021118 11 1 0 -2.780042 2.468265 2.426844 12 6 0 -1.232145 1.476626 0.467058 13 1 0 -1.038476 0.745467 -0.318342 14 1 0 -1.989089 2.186835 0.135289 15 1 0 -0.314571 2.005291 0.726914 16 7 0 -1.752878 0.759602 1.691742 17 6 0 -1.105532 -0.973556 3.331285 18 7 0 -1.459773 -1.551511 4.272140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089730 0.000000 3 H 1.090460 1.787047 0.000000 4 H 1.089670 1.787930 1.789002 0.000000 5 C 2.492118 3.428936 2.706652 2.723419 0.000000 6 C 2.475008 2.684847 3.418012 2.700438 2.492023 7 H 3.425279 4.234769 3.688194 3.717669 1.093533 8 H 2.708217 3.689291 2.463115 3.072242 1.093535 9 H 2.700833 3.033305 3.696068 2.467080 2.722929 10 H 3.418000 3.675086 4.239850 3.695968 2.706853 11 H 2.684511 2.432317 3.675062 3.032155 3.428886 12 C 2.470851 2.686626 2.685606 3.415019 2.457090 13 H 2.691321 3.030068 2.444025 3.684185 2.674701 14 H 2.685767 2.439727 3.020703 3.680272 3.404947 15 H 3.416565 3.678867 3.682713 4.241251 2.675015 16 N 1.513992 2.124819 2.132579 2.134284 1.526255 17 C 2.942133 3.933161 3.283103 2.585684 1.459963 18 N 3.678890 4.615991 4.059687 3.006375 2.619457 6 7 8 9 10 6 C 0.000000 7 H 2.707721 0.000000 8 H 3.425257 1.777516 0.000000 9 H 1.089679 3.071065 3.717472 0.000000 10 H 1.090461 2.462873 3.688184 1.788985 0.000000 11 H 1.089720 3.689079 4.234840 1.787951 1.787033 12 C 2.470840 2.646452 2.646299 3.415013 2.685206 13 H 3.416506 2.986874 2.395589 4.241176 3.682240 14 H 2.686064 3.643902 3.643694 3.680704 3.020584 15 H 2.691127 2.396096 2.986950 3.683869 2.443391 16 N 1.513994 2.131783 2.131864 2.134287 2.132568 17 C 2.942169 2.106582 2.106722 2.585270 3.283755 18 N 3.679286 3.173959 3.173885 3.006453 4.060978 11 12 13 14 15 11 H 0.000000 12 C 2.687023 0.000000 13 H 3.679284 1.090392 0.000000 14 H 2.440499 1.089693 1.785214 0.000000 15 H 3.030289 1.090392 1.789904 1.785214 0.000000 16 N 2.124846 1.511667 2.133309 2.124932 2.133392 17 C 3.932954 3.771368 4.034763 4.580735 4.035083 18 N 4.615932 4.868273 5.150352 5.600798 5.150821 16 17 18 16 N 0.000000 17 C 2.472043 0.000000 18 N 3.476436 1.159624 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4762236 1.7562628 1.7395278 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8970885606 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137506. 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) = -306.393760059 A.U. after 15 cycles NFock= 15 Conv=0.64D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 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=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 4.29D+01 2.40D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 4.35D+00 6.47D-01. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 5.45D-02 4.12D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 7.28D-05 1.05D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.19D-08 4.58D-05. 20 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.50D-11 1.90D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.01D-14 6.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 293 with 57 vectors. Isotropic polarizability for W= 0.000000 59.11 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 -- -14.66835 -14.51514 -10.47139 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42457 -10.40306 -1.21468 -1.07873 -0.97238 Alpha occ. eigenvalues -- -0.94004 -0.93738 -0.83534 -0.74400 -0.72366 Alpha occ. eigenvalues -- -0.71781 -0.66915 -0.65222 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60039 -0.59333 -0.59177 -0.59113 -0.52552 Alpha occ. eigenvalues -- -0.50890 -0.50045 Alpha virt. eigenvalues -- -0.18180 -0.14115 -0.12380 -0.08301 -0.07812 Alpha virt. eigenvalues -- -0.07110 -0.06117 -0.04149 -0.03694 -0.03559 Alpha virt. eigenvalues -- -0.02098 -0.02025 -0.01673 0.00410 0.01296 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03895 0.17192 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29387 0.34989 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41893 0.44267 0.47138 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52641 0.54752 0.57854 0.58821 Alpha virt. eigenvalues -- 0.60942 0.61919 0.63649 0.64208 0.66895 Alpha virt. eigenvalues -- 0.68199 0.68245 0.69543 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77620 0.77823 0.80147 Alpha virt. eigenvalues -- 0.81854 0.82391 0.99770 1.02750 1.09789 Alpha virt. eigenvalues -- 1.24652 1.25281 1.26101 1.26312 1.29060 Alpha virt. eigenvalues -- 1.30692 1.34491 1.37101 1.45175 1.52361 Alpha virt. eigenvalues -- 1.55030 1.60007 1.60932 1.61373 1.63366 Alpha virt. eigenvalues -- 1.65752 1.66699 1.68690 1.68957 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82002 1.82648 1.83822 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89072 1.89085 1.90514 Alpha virt. eigenvalues -- 1.90875 1.92024 1.94661 1.97169 2.07531 Alpha virt. eigenvalues -- 2.10271 2.11242 2.16829 2.20413 2.21349 Alpha virt. eigenvalues -- 2.31456 2.38766 2.40794 2.43288 2.43649 Alpha virt. eigenvalues -- 2.45530 2.46553 2.47904 2.49428 2.53358 Alpha virt. eigenvalues -- 2.61615 2.65554 2.67039 2.67449 2.71148 Alpha virt. eigenvalues -- 2.71232 2.73172 2.76835 2.80017 2.94400 Alpha virt. eigenvalues -- 2.99810 3.03127 3.03353 3.15010 3.19418 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22344 3.23268 3.29892 Alpha virt. eigenvalues -- 3.31091 3.90473 3.97319 4.09728 4.30689 Alpha virt. eigenvalues -- 4.32285 4.33550 4.54453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953184 0.389951 0.388590 0.387882 -0.042339 -0.044230 2 H 0.389951 0.490776 -0.022771 -0.020529 0.003876 -0.003286 3 H 0.388590 -0.022771 0.497740 -0.021639 -0.001301 0.003662 4 H 0.387882 -0.020529 -0.021639 0.469172 -0.006119 -0.002679 5 C -0.042339 0.003876 -0.001301 -0.006119 5.056387 -0.042347 6 C -0.044230 -0.003286 0.003662 -0.002679 -0.042347 4.953225 7 H 0.003578 -0.000144 0.000016 0.000103 0.386241 -0.002919 8 H -0.002919 -0.000047 0.003119 -0.000256 0.386262 0.003577 9 H -0.002683 -0.000363 0.000029 0.002660 -0.006125 0.387878 10 H 0.003662 0.000030 -0.000188 0.000029 -0.001305 0.388586 11 H -0.003283 0.003274 0.000031 -0.000364 0.003876 0.389957 12 C -0.043503 -0.002944 -0.002725 0.003515 -0.045893 -0.043502 13 H -0.002929 -0.000404 0.003105 0.000025 -0.003099 0.003737 14 H -0.003012 0.002969 -0.000379 -0.000007 0.003616 -0.003007 15 H 0.003736 0.000032 0.000011 -0.000174 -0.003096 -0.002934 16 N 0.229791 -0.028142 -0.029747 -0.027982 0.221236 0.229806 17 C -0.005716 0.000176 -0.001205 0.009673 0.258809 -0.005726 18 N -0.001579 0.000025 -0.000019 0.002224 -0.080156 -0.001581 7 8 9 10 11 12 1 C 0.003578 -0.002919 -0.002683 0.003662 -0.003283 -0.043503 2 H -0.000144 -0.000047 -0.000363 0.000030 0.003274 -0.002944 3 H 0.000016 0.003119 0.000029 -0.000188 0.000031 -0.002725 4 H 0.000103 -0.000256 0.002660 0.000029 -0.000364 0.003515 5 C 0.386241 0.386262 -0.006125 -0.001305 0.003876 -0.045893 6 C -0.002919 0.003577 0.387878 0.388586 0.389957 -0.043502 7 H 0.471689 -0.020934 -0.000257 0.003121 -0.000047 -0.002249 8 H -0.020934 0.471643 0.000103 0.000015 -0.000144 -0.002248 9 H -0.000257 0.000103 0.469173 -0.021642 -0.020523 0.003515 10 H 0.003121 0.000015 -0.021642 0.497754 -0.022770 -0.002728 11 H -0.000047 -0.000144 -0.020523 -0.022770 0.490749 -0.002940 12 C -0.002249 -0.002248 0.003515 -0.002728 -0.002940 4.926331 13 H -0.000470 0.003456 -0.000174 0.000012 0.000032 0.389356 14 H -0.000018 -0.000017 -0.000007 -0.000379 0.002964 0.391928 15 H 0.003452 -0.000470 0.000025 0.003108 -0.000404 0.389358 16 N -0.031023 -0.031020 -0.027985 -0.029747 -0.028141 0.234951 17 C -0.029266 -0.029265 0.009685 -0.001202 0.000176 0.004182 18 N -0.000372 -0.000377 0.002224 -0.000019 0.000025 -0.000043 13 14 15 16 17 18 1 C -0.002929 -0.003012 0.003736 0.229791 -0.005716 -0.001579 2 H -0.000404 0.002969 0.000032 -0.028142 0.000176 0.000025 3 H 0.003105 -0.000379 0.000011 -0.029747 -0.001205 -0.000019 4 H 0.000025 -0.000007 -0.000174 -0.027982 0.009673 0.002224 5 C -0.003099 0.003616 -0.003096 0.221236 0.258809 -0.080156 6 C 0.003737 -0.003007 -0.002934 0.229806 -0.005726 -0.001581 7 H -0.000470 -0.000018 0.003452 -0.031023 -0.029266 -0.000372 8 H 0.003456 -0.000017 -0.000470 -0.031020 -0.029265 -0.000377 9 H -0.000174 -0.000007 0.000025 -0.027985 0.009685 0.002224 10 H 0.000012 -0.000379 0.003108 -0.029747 -0.001202 -0.000019 11 H 0.000032 0.002964 -0.000404 -0.028141 0.000176 0.000025 12 C 0.389356 0.391928 0.389358 0.234951 0.004182 -0.000043 13 H 0.495959 -0.022244 -0.023096 -0.028729 0.000126 0.000001 14 H -0.022244 0.488286 -0.022244 -0.028049 -0.000216 0.000000 15 H -0.023096 -0.022244 0.495938 -0.028721 0.000126 0.000001 16 N -0.028729 -0.028049 -0.028721 6.853295 -0.037537 -0.001095 17 C 0.000126 -0.000216 0.000126 -0.037537 4.680746 0.792353 18 N 0.000001 0.000000 0.000001 -0.001095 0.792353 6.682861 Mulliken charges: 1 1 C -0.208185 2 H 0.187520 3 H 0.183671 4 H 0.204463 5 C -0.088524 6 C -0.208217 7 H 0.219500 8 H 0.219522 9 H 0.204466 10 H 0.183664 11 H 0.187533 12 C -0.194360 13 H 0.185338 14 H 0.189816 15 H 0.185350 16 N -0.411164 17 C 0.354079 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367471 5 C 0.350499 6 C 0.367445 12 C 0.366144 16 N -0.411164 17 C 0.354079 18 N -0.394474 APT charges: 1 1 C 0.163563 2 H 0.059286 3 H 0.053179 4 H 0.072371 5 C 0.364622 6 C 0.163545 7 H 0.057242 8 H 0.057244 9 H 0.072373 10 H 0.053171 11 H 0.059301 12 C 0.196373 13 H 0.054111 14 H 0.057158 15 H 0.054124 16 N -0.362202 17 C -0.058272 18 N -0.117190 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348400 5 C 0.479108 6 C 0.348390 12 C 0.361767 16 N -0.362202 17 C -0.058272 18 N -0.117190 Electronic spatial extent (au): = 2266.9778 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7370 Y= 5.0782 Z= 5.9319 Tot= 10.9926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0600 YY= -34.2422 ZZ= -35.6500 XY= -9.1636 XZ= -9.1275 YZ= 12.9673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2574 YY= -3.9248 ZZ= -5.3326 XY= -9.1636 XZ= -9.1275 YZ= 12.9673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 144.5389 YYY= -13.0095 ZZZ= -293.2357 XYY= 55.7259 XXY= 8.7581 XXZ= -63.0549 XZZ= 60.1737 YZZ= 36.6240 YYZ= -86.1534 XYZ= -23.5174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.0054 YYYY= -385.0861 ZZZZ= -1831.9274 XXXY= 27.8268 XXXZ= 344.1437 YYYX= 35.4892 YYYZ= 80.3319 ZZZX= 461.8446 ZZZY= 223.6198 XXYY= -182.0239 XXZZ= -377.5608 YYZZ= -350.5180 XXYZ= 57.3703 YYXZ= 133.8978 ZZXY= -59.5135 N-N= 3.158970885606D+02 E-N=-1.330053089359D+03 KE= 3.033939252399D+02 Exact polarizability: 53.445 0.692 59.486 -1.600 -9.087 64.385 Approx polarizability: 76.086 4.003 82.768 -7.396 -15.297 95.893 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 --- -6.1197 -5.2223 -0.6286 -0.0002 0.0004 0.0005 Low frequencies --- 91.6979 153.8024 210.1897 Diagonal vibrational polarizability: 10.6298907 15.3304231 9.1460031 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 -- 91.6955 153.8022 210.1896 Red. masses -- 3.0576 5.3599 1.0731 Frc consts -- 0.0151 0.0747 0.0279 IR Inten -- 6.1629 8.5417 0.3894 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.15 -0.09 0.15 -0.10 0.00 0.00 0.03 2 1 0.04 -0.12 -0.01 0.01 0.19 -0.22 -0.11 0.03 0.33 3 1 0.06 -0.21 0.30 -0.08 0.08 -0.04 -0.08 0.21 -0.18 4 1 0.02 0.13 0.25 -0.22 0.23 -0.11 0.18 -0.25 -0.04 5 6 0.08 0.13 0.11 -0.15 0.01 0.09 0.01 0.01 0.01 6 6 0.02 0.15 -0.07 -0.10 0.14 -0.11 0.01 0.02 -0.01 7 1 -0.02 0.23 0.27 -0.14 -0.01 0.10 0.01 0.01 -0.02 8 1 0.27 0.21 0.09 -0.14 -0.01 0.11 -0.01 -0.01 0.02 9 1 0.18 0.21 0.03 -0.23 0.22 -0.12 -0.28 0.07 -0.11 10 1 -0.02 0.29 -0.24 -0.08 0.08 -0.04 0.09 -0.20 0.19 11 1 -0.10 0.01 -0.08 0.00 0.18 -0.23 0.25 0.21 -0.14 12 6 -0.05 -0.08 -0.07 0.13 -0.06 -0.01 -0.01 -0.02 -0.02 13 1 -0.15 -0.16 -0.03 0.15 -0.13 0.05 0.31 -0.07 0.11 14 1 -0.04 -0.07 -0.06 0.23 -0.02 -0.14 -0.16 -0.28 -0.23 15 1 0.00 -0.11 -0.19 0.15 -0.13 0.05 -0.20 0.27 0.05 16 7 0.02 0.04 0.03 -0.06 0.05 -0.02 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 -0.08 -0.03 0.09 0.01 0.02 0.02 18 7 -0.10 -0.18 -0.15 0.34 -0.28 0.10 -0.02 -0.03 -0.03 4 5 6 A A A Frequencies -- 284.1074 284.9198 327.7557 Red. masses -- 1.0418 1.0476 2.9693 Frc consts -- 0.0495 0.0501 0.1879 IR Inten -- 0.0818 0.0591 0.7245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 -0.02 0.11 -0.09 -0.10 2 1 0.06 0.00 -0.17 -0.13 0.05 0.39 0.08 -0.19 -0.23 3 1 0.03 -0.12 0.13 -0.08 0.32 -0.33 0.28 -0.12 -0.03 4 1 -0.10 0.16 0.05 0.23 -0.35 -0.14 0.06 -0.08 -0.11 5 6 -0.02 -0.03 -0.02 -0.01 0.00 0.02 -0.04 -0.02 0.06 6 6 0.02 0.00 0.00 0.01 0.01 -0.02 0.17 0.02 -0.01 7 1 0.01 -0.06 -0.04 -0.01 -0.01 0.03 -0.02 -0.07 0.11 8 1 -0.06 -0.03 -0.02 0.00 -0.01 0.03 -0.02 -0.08 0.11 9 1 0.30 -0.02 0.11 0.35 -0.01 0.11 0.14 0.06 0.00 10 1 -0.05 0.21 -0.21 -0.07 0.26 -0.28 0.27 -0.14 -0.04 11 1 -0.20 -0.17 0.12 -0.25 -0.20 0.11 0.27 0.15 0.04 12 6 0.01 0.01 0.01 0.00 0.00 -0.01 -0.17 0.15 -0.06 13 1 0.44 -0.02 0.15 -0.06 0.01 -0.03 -0.21 0.24 -0.15 14 1 -0.17 -0.30 -0.25 0.03 0.05 0.03 -0.32 0.08 0.12 15 1 -0.23 0.38 0.14 0.04 -0.05 -0.03 -0.20 0.24 -0.15 16 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.04 17 6 -0.01 -0.02 -0.01 -0.02 0.00 0.02 -0.16 0.03 0.08 18 7 0.00 0.00 0.01 0.00 -0.02 0.02 0.03 -0.09 0.09 7 8 9 A A A Frequencies -- 352.0715 378.3178 416.5447 Red. masses -- 2.8618 2.6786 3.5597 Frc consts -- 0.2090 0.2259 0.3639 IR Inten -- 0.0372 0.0473 0.3578 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.13 0.13 0.00 0.05 -0.03 0.03 -0.12 0.11 2 1 -0.08 -0.26 0.19 0.02 0.09 0.03 -0.13 -0.26 0.14 3 1 0.09 -0.13 0.14 -0.02 0.10 -0.08 0.05 -0.16 0.15 4 1 0.25 -0.16 0.19 -0.02 -0.01 -0.06 0.23 -0.11 0.19 5 6 -0.05 -0.09 -0.08 0.04 0.07 0.06 -0.11 0.10 -0.05 6 6 -0.06 0.15 -0.12 0.02 -0.02 0.05 0.04 -0.11 0.12 7 1 0.02 -0.23 -0.05 -0.15 0.22 0.54 -0.09 0.04 0.01 8 1 -0.17 -0.03 -0.16 0.48 0.35 -0.06 -0.09 0.04 0.01 9 1 -0.17 0.30 -0.07 -0.02 -0.07 0.01 0.12 -0.29 0.04 10 1 -0.07 0.17 -0.10 0.03 -0.08 0.10 0.05 -0.15 0.15 11 1 0.00 0.11 -0.31 0.05 0.03 0.07 -0.01 -0.05 0.33 12 6 0.06 0.11 0.09 -0.03 -0.05 -0.05 0.15 -0.05 -0.05 13 1 0.07 0.21 0.00 0.00 -0.12 0.02 0.18 -0.14 0.04 14 1 0.11 0.19 0.15 -0.07 -0.13 -0.11 0.28 0.02 -0.21 15 1 0.07 0.04 0.20 -0.05 0.02 -0.11 0.18 -0.14 0.04 16 7 0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 -0.05 17 6 -0.08 -0.14 -0.12 -0.13 -0.22 -0.18 -0.25 0.20 -0.07 18 7 0.03 0.05 0.04 0.07 0.11 0.09 0.09 0.00 -0.07 10 11 12 A A A Frequencies -- 435.1778 442.8989 570.5631 Red. masses -- 2.6575 2.2908 4.0950 Frc consts -- 0.2965 0.2648 0.7854 IR Inten -- 0.9356 0.0322 1.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.14 0.17 0.05 -0.03 0.04 0.07 -0.01 2 1 0.06 0.19 0.24 0.13 -0.02 -0.09 0.25 0.29 0.01 3 1 -0.24 0.02 0.16 0.32 0.10 -0.04 -0.06 0.14 -0.09 4 1 0.13 0.25 0.26 0.11 -0.04 -0.10 -0.17 0.06 -0.11 5 6 0.07 -0.06 0.02 -0.03 -0.06 -0.05 0.10 -0.04 -0.02 6 6 -0.11 -0.13 -0.06 -0.10 0.07 0.13 -0.01 -0.02 -0.08 7 1 0.09 -0.10 0.07 0.13 -0.27 -0.20 0.12 -0.09 0.05 8 1 0.08 -0.11 0.07 -0.34 -0.09 -0.09 0.10 -0.11 0.03 9 1 -0.18 -0.28 -0.18 -0.14 -0.02 0.06 -0.10 0.18 0.00 10 1 -0.25 0.01 0.16 -0.17 0.15 0.24 -0.07 0.11 -0.12 11 1 -0.19 -0.23 -0.10 -0.14 0.00 0.08 0.00 -0.15 -0.35 12 6 0.00 0.11 -0.13 -0.06 -0.10 -0.08 -0.11 -0.12 0.22 13 1 -0.03 0.17 -0.19 -0.21 -0.29 0.05 -0.13 -0.03 0.13 14 1 -0.11 0.06 0.00 -0.10 -0.17 -0.14 -0.20 -0.16 0.33 15 1 -0.03 0.18 -0.19 0.00 -0.07 -0.35 -0.13 -0.03 0.13 16 7 0.13 0.00 -0.09 0.06 0.10 0.09 0.10 -0.15 0.10 17 6 -0.07 0.00 0.05 -0.01 -0.02 -0.02 -0.23 0.21 -0.10 18 7 0.00 -0.05 0.05 0.00 0.00 0.00 0.10 0.03 -0.11 13 14 15 A A A Frequencies -- 745.5518 895.0163 911.4651 Red. masses -- 4.2043 3.2353 2.6652 Frc consts -- 1.3769 1.5270 1.3045 IR Inten -- 0.2462 28.0420 19.5372 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.14 0.07 0.03 0.07 -0.01 0.17 0.08 0.02 2 1 0.15 0.04 0.05 -0.24 -0.21 -0.04 0.14 0.07 0.09 3 1 0.26 0.12 0.09 0.14 -0.01 0.09 -0.06 -0.01 0.04 4 1 0.27 0.12 0.06 0.27 0.07 0.09 0.18 0.14 0.06 5 6 -0.26 0.15 0.00 0.24 -0.10 -0.05 -0.06 -0.10 -0.08 6 6 0.05 -0.19 -0.20 -0.01 0.00 -0.07 -0.06 0.12 0.14 7 1 -0.26 0.18 -0.08 0.19 -0.02 -0.04 -0.36 0.28 0.20 8 1 -0.24 0.22 -0.05 0.16 -0.07 -0.09 0.50 -0.04 0.00 9 1 0.08 -0.20 -0.20 0.11 -0.22 -0.16 -0.01 0.16 0.18 10 1 0.06 -0.22 -0.20 0.06 -0.15 -0.03 0.05 -0.01 -0.05 11 1 0.05 -0.13 -0.09 -0.03 0.17 0.27 -0.01 0.15 0.09 12 6 -0.06 -0.07 0.12 -0.10 -0.07 0.15 -0.02 -0.03 -0.03 13 1 -0.06 -0.07 0.13 -0.01 -0.18 0.28 0.14 0.17 -0.18 14 1 -0.05 -0.07 0.12 0.17 0.07 -0.20 0.03 0.06 0.05 15 1 -0.06 -0.07 0.13 -0.04 -0.23 0.24 -0.08 -0.07 0.26 16 7 -0.04 0.03 0.00 -0.13 0.18 -0.13 -0.08 -0.15 -0.12 17 6 0.10 -0.07 0.01 -0.06 0.00 0.04 0.03 0.05 0.04 18 7 -0.03 0.01 0.01 -0.01 -0.04 0.06 -0.01 -0.01 -0.01 16 17 18 A A A Frequencies -- 963.0038 990.1708 1008.1364 Red. masses -- 2.8953 2.9556 1.5832 Frc consts -- 1.5820 1.7073 0.9480 IR Inten -- 14.5102 20.2824 2.1662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.08 -0.02 0.01 -0.04 0.06 -0.01 0.00 2 1 -0.09 0.00 0.09 -0.20 -0.14 0.03 0.22 0.19 0.10 3 1 -0.34 -0.22 -0.01 -0.05 -0.10 0.05 -0.23 -0.03 -0.07 4 1 0.21 0.15 0.15 0.23 0.08 0.10 -0.06 0.10 0.02 5 6 -0.06 0.12 -0.11 -0.11 -0.15 0.26 0.07 0.11 0.09 6 6 0.02 0.11 0.06 0.00 0.04 -0.01 -0.05 0.04 0.02 7 1 -0.03 0.09 -0.13 -0.05 -0.29 0.38 0.32 -0.14 -0.35 8 1 0.00 0.13 -0.10 -0.05 -0.29 0.38 -0.46 -0.11 0.15 9 1 -0.02 -0.24 -0.17 0.06 -0.22 -0.14 0.11 -0.03 0.05 10 1 -0.10 0.20 0.34 0.00 -0.01 0.13 0.11 -0.18 -0.11 11 1 -0.10 -0.03 0.07 -0.07 0.09 0.22 0.01 0.20 0.23 12 6 -0.01 -0.11 0.15 -0.01 -0.04 0.05 -0.02 -0.03 -0.03 13 1 -0.08 0.08 -0.06 -0.06 0.06 -0.05 0.12 0.14 -0.16 14 1 -0.19 -0.20 0.37 -0.12 -0.08 0.18 0.04 0.08 0.06 15 1 -0.07 0.09 -0.05 -0.05 0.07 -0.04 -0.07 -0.06 0.22 16 7 0.18 0.02 -0.15 0.02 0.06 -0.09 -0.04 -0.06 -0.05 17 6 0.01 -0.04 0.04 0.08 0.03 -0.09 -0.03 -0.06 -0.05 18 7 -0.03 -0.04 0.07 0.05 0.09 -0.15 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 1077.7059 1139.4860 1139.5628 Red. masses -- 1.1928 1.3172 1.3269 Frc consts -- 0.8162 1.0077 1.0152 IR Inten -- 0.0085 0.1490 1.0294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 0.02 -0.09 0.03 -0.02 0.06 0.01 2 1 0.05 -0.02 -0.17 0.37 0.28 0.07 -0.21 -0.17 -0.09 3 1 0.33 0.21 -0.02 -0.20 0.05 -0.15 0.24 0.05 0.09 4 1 -0.25 -0.23 -0.16 -0.32 0.00 -0.05 0.08 -0.09 -0.02 5 6 0.00 0.00 0.00 -0.03 -0.05 -0.04 0.04 -0.01 -0.02 6 6 0.05 0.04 -0.03 -0.05 0.04 -0.07 -0.06 0.00 -0.03 7 1 -0.01 0.01 0.00 -0.05 -0.13 0.28 0.00 0.09 -0.09 8 1 0.01 0.00 0.00 0.09 0.20 -0.21 -0.01 0.08 -0.11 9 1 -0.04 -0.28 -0.26 0.18 -0.22 -0.13 0.12 -0.04 0.02 10 1 -0.11 0.17 0.33 0.09 -0.23 0.00 0.09 -0.22 -0.12 11 1 -0.13 -0.11 0.06 -0.06 0.26 0.37 0.00 0.20 0.23 12 6 -0.03 -0.05 -0.04 0.01 0.02 0.01 0.11 -0.05 -0.01 13 1 0.21 0.22 -0.24 -0.05 -0.05 0.07 -0.10 0.19 -0.29 14 1 0.07 0.12 0.10 -0.01 -0.02 -0.03 -0.26 -0.23 0.45 15 1 -0.13 -0.08 0.36 0.03 0.02 -0.08 -0.04 0.30 -0.21 16 7 0.00 0.00 0.00 0.02 0.03 0.03 -0.03 -0.01 0.04 17 6 0.00 0.00 0.00 0.02 0.03 0.03 -0.02 0.01 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 23 24 A A A Frequencies -- 1222.0729 1259.2877 1295.6261 Red. masses -- 1.2982 1.8150 1.9419 Frc consts -- 1.1423 1.6959 1.9206 IR Inten -- 0.0194 1.1371 0.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.06 0.06 0.00 -0.10 0.05 -0.08 0.04 2 1 0.11 0.03 -0.08 -0.08 0.01 0.26 0.31 0.19 0.05 3 1 0.10 0.12 -0.03 -0.35 -0.27 0.03 -0.19 0.11 -0.20 4 1 -0.18 -0.11 -0.09 0.21 0.27 0.13 -0.30 0.08 -0.01 5 6 0.00 0.01 0.01 0.04 -0.04 0.02 0.03 -0.04 0.02 6 6 0.02 0.05 -0.02 0.09 0.04 -0.06 0.06 -0.06 0.05 7 1 -0.12 0.32 -0.34 -0.07 0.18 -0.13 -0.03 0.05 0.01 8 1 0.10 -0.35 0.31 -0.09 0.15 -0.16 -0.06 0.01 -0.03 9 1 0.02 -0.17 -0.15 -0.07 -0.22 -0.28 -0.24 0.18 0.07 10 1 -0.01 0.03 0.16 -0.10 0.17 0.40 -0.10 0.27 -0.06 11 1 -0.09 0.00 0.10 -0.19 -0.17 0.11 0.08 -0.21 -0.29 12 6 0.04 0.07 0.06 0.03 0.02 -0.04 0.07 -0.06 0.03 13 1 -0.21 -0.19 0.24 -0.03 0.00 -0.03 -0.15 0.13 -0.21 14 1 -0.08 -0.14 -0.11 -0.03 -0.01 0.03 -0.12 -0.15 0.27 15 1 0.15 0.08 -0.34 0.00 0.04 0.01 -0.08 0.26 -0.11 16 7 -0.03 -0.06 -0.05 -0.12 -0.04 0.13 -0.13 0.14 -0.08 17 6 -0.02 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1333.0653 1395.3455 1453.6678 Red. masses -- 1.4911 1.3764 1.1411 Frc consts -- 1.5612 1.5789 1.4206 IR Inten -- 3.3624 7.7842 8.3432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.01 0.00 0.02 -0.07 -0.03 -0.01 2 1 0.06 0.09 0.12 0.00 -0.04 -0.08 0.27 0.31 0.02 3 1 -0.07 -0.05 -0.04 -0.01 0.04 -0.02 0.40 0.10 0.00 4 1 0.01 0.13 0.08 -0.04 -0.06 -0.03 0.34 0.10 0.22 5 6 -0.02 -0.03 -0.03 0.01 -0.10 0.11 0.00 0.00 0.00 6 6 -0.04 -0.03 -0.03 -0.01 -0.01 0.01 0.02 -0.05 -0.05 7 1 -0.25 0.44 -0.32 -0.24 0.47 -0.39 0.02 -0.03 0.02 8 1 0.26 -0.41 0.34 -0.24 0.46 -0.40 -0.02 0.02 -0.02 9 1 0.11 0.07 0.09 0.02 0.05 0.06 -0.06 0.36 0.16 10 1 0.00 -0.08 -0.06 -0.02 0.02 -0.04 -0.20 0.21 0.26 11 1 0.07 0.14 0.07 0.06 0.06 0.00 0.00 0.16 0.36 12 6 -0.03 -0.05 -0.04 -0.03 0.00 0.03 0.00 0.00 0.01 13 1 0.16 0.07 -0.10 0.09 0.08 -0.03 -0.02 0.01 -0.01 14 1 0.09 0.16 0.13 0.11 0.07 -0.16 0.00 -0.02 -0.04 15 1 -0.11 0.01 0.16 0.03 -0.03 -0.12 0.01 0.00 -0.04 16 7 0.06 0.11 0.09 0.07 0.00 -0.04 -0.02 -0.03 -0.02 17 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.5595 1475.5024 1484.5163 Red. masses -- 1.1438 1.0920 1.0427 Frc consts -- 1.4259 1.4007 1.3539 IR Inten -- 8.3871 2.7295 0.1822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.01 0.00 0.01 0.01 0.00 -0.03 2 1 0.13 0.18 0.07 -0.05 -0.10 -0.11 -0.10 0.09 0.40 3 1 0.21 0.03 0.01 -0.11 0.06 -0.08 0.23 -0.17 0.19 4 1 0.18 0.09 0.13 0.00 0.02 0.02 -0.23 0.04 -0.10 5 6 0.00 0.01 -0.01 0.05 0.01 -0.05 0.00 0.00 0.00 6 6 0.00 0.04 0.03 0.00 -0.01 0.00 -0.02 -0.02 0.01 7 1 0.04 -0.06 0.01 -0.24 0.27 0.50 0.00 0.00 -0.01 8 1 0.06 -0.03 0.04 -0.55 -0.27 0.05 0.00 -0.01 0.01 9 1 0.02 -0.25 -0.13 -0.02 -0.02 -0.02 0.13 -0.21 -0.05 10 1 0.14 -0.15 -0.15 -0.07 0.13 -0.02 -0.16 0.29 -0.09 11 1 -0.04 -0.14 -0.22 0.08 0.11 0.07 0.31 0.27 -0.10 12 6 -0.02 -0.04 0.06 -0.02 0.00 0.02 0.01 0.02 0.02 13 1 0.10 0.34 -0.27 0.25 0.12 -0.03 -0.13 0.16 -0.16 14 1 0.28 0.12 -0.33 -0.01 0.00 0.01 -0.15 -0.26 -0.22 15 1 0.00 0.17 -0.41 0.11 -0.11 -0.22 0.10 -0.20 0.12 16 7 -0.03 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.1094 1495.6990 1502.3431 Red. masses -- 1.0602 1.0398 1.1343 Frc consts -- 1.3963 1.3706 1.5083 IR Inten -- 3.3480 0.3702 2.5543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.05 -0.02 0.00 2 1 -0.03 -0.01 0.07 -0.16 -0.20 -0.01 0.25 0.23 -0.12 3 1 0.18 0.19 -0.14 0.06 0.31 -0.28 0.15 0.05 -0.02 4 1 -0.02 0.27 0.17 -0.13 0.38 0.18 0.34 -0.02 0.15 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.02 0.00 6 6 0.01 0.01 0.03 -0.03 0.01 -0.02 -0.02 0.03 0.04 7 1 0.06 -0.06 -0.13 0.01 -0.01 0.02 -0.12 0.17 0.10 8 1 0.14 0.08 -0.03 -0.02 0.01 -0.01 -0.23 -0.01 -0.05 9 1 -0.21 -0.11 -0.14 0.41 0.09 0.21 0.17 -0.32 -0.10 10 1 0.08 0.00 -0.25 0.00 -0.20 0.40 0.08 -0.07 -0.12 11 1 -0.05 -0.05 0.02 0.00 -0.09 -0.24 0.10 -0.04 -0.34 12 6 -0.02 0.03 -0.02 0.01 0.01 0.01 0.03 0.02 -0.05 13 1 0.43 -0.02 0.13 -0.08 0.08 -0.09 -0.22 -0.23 0.14 14 1 -0.27 -0.11 0.30 -0.06 -0.13 -0.13 -0.12 -0.05 0.13 15 1 0.25 -0.37 -0.14 0.04 -0.09 0.07 -0.08 0.01 0.34 16 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.0466 1520.3726 1532.3084 Red. masses -- 1.0526 1.0571 1.0568 Frc consts -- 1.4311 1.4396 1.4620 IR Inten -- 34.5070 46.7131 60.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 0.02 0.00 2 1 -0.11 0.00 0.25 -0.05 0.15 0.42 0.18 0.17 -0.06 3 1 0.20 0.01 0.04 0.31 -0.17 0.21 -0.12 -0.25 0.20 4 1 -0.19 0.14 -0.01 -0.23 0.01 -0.10 0.13 -0.34 -0.15 5 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.01 6 6 -0.02 0.00 0.00 0.01 0.03 0.00 -0.02 0.00 -0.02 7 1 0.03 -0.05 0.04 -0.11 0.14 0.14 0.04 -0.04 -0.04 8 1 -0.03 0.05 -0.04 -0.22 -0.05 -0.02 0.07 0.01 0.01 9 1 0.20 -0.11 0.03 -0.12 0.22 0.07 0.36 0.04 0.17 10 1 -0.11 0.13 0.09 0.21 -0.36 0.06 -0.04 -0.10 0.33 11 1 0.18 0.13 -0.13 -0.33 -0.32 0.04 0.05 -0.06 -0.25 12 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.01 0.00 13 1 0.17 -0.26 0.27 -0.02 -0.04 0.03 0.34 0.07 0.03 14 1 0.22 0.39 0.33 -0.04 -0.03 0.04 -0.15 -0.06 0.18 15 1 -0.14 0.32 -0.22 0.00 -0.03 0.06 0.18 -0.22 -0.21 16 7 -0.02 -0.03 -0.03 0.02 0.02 -0.03 -0.04 0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.4688 3086.8887 3089.1025 Red. masses -- 12.6094 1.0418 1.0430 Frc consts -- 42.2402 5.8487 5.8643 IR Inten -- 7.6475 0.7049 0.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 1 0.00 0.00 0.00 0.04 -0.04 0.02 0.16 -0.16 0.07 3 1 0.00 0.00 0.00 -0.01 0.04 0.04 -0.06 0.18 0.20 4 1 0.00 0.00 0.00 0.02 0.02 -0.04 0.07 0.11 -0.19 5 6 -0.03 -0.05 0.08 0.04 0.00 -0.02 -0.04 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 -0.02 -0.01 0.05 -0.36 -0.23 -0.09 0.39 0.25 0.09 8 1 -0.03 -0.03 0.04 -0.07 0.27 0.34 0.07 -0.30 -0.36 9 1 0.00 0.00 0.00 0.02 0.03 -0.04 0.07 0.10 -0.17 10 1 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.21 -0.12 -0.05 11 1 0.00 0.00 0.00 0.04 -0.04 0.02 0.15 -0.14 0.07 12 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.02 13 1 0.00 0.00 0.00 0.08 -0.31 -0.33 0.04 -0.18 -0.19 14 1 0.00 0.00 0.00 -0.29 0.27 -0.12 -0.18 0.17 -0.07 15 1 0.00 0.00 0.00 0.39 0.22 0.12 0.22 0.13 0.07 16 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.24 0.40 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.18 -0.29 0.47 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.6376 3096.1661 3144.3244 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7939 5.8516 6.4600 IR Inten -- 0.4442 0.3127 2.1391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 2 1 0.26 -0.27 0.12 -0.21 0.22 -0.10 0.01 -0.01 0.01 3 1 -0.09 0.27 0.31 0.07 -0.23 -0.26 0.00 -0.01 -0.01 4 1 0.13 0.18 -0.32 -0.10 -0.15 0.26 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.04 -0.07 -0.06 6 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 7 1 -0.02 -0.01 0.00 0.22 0.14 0.05 0.59 0.37 0.13 8 1 0.00 0.00 0.00 0.04 -0.17 -0.20 -0.12 0.43 0.54 9 1 -0.13 -0.20 0.32 -0.11 -0.16 0.25 0.00 -0.01 0.01 10 1 0.37 0.21 0.09 0.30 0.17 0.07 -0.01 0.00 0.00 11 1 -0.28 0.26 -0.14 -0.22 0.20 -0.11 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.05 -0.19 -0.20 0.01 -0.02 -0.02 14 1 0.00 0.00 0.00 -0.17 0.16 -0.07 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 0.23 0.13 0.07 -0.03 -0.01 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.7659 3191.8043 3192.3826 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6460 6.6618 6.6602 IR Inten -- 0.0079 0.0780 0.1555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.03 0.04 0.03 0.03 -0.04 -0.03 2 1 0.13 -0.14 0.07 0.23 -0.24 0.11 -0.22 0.23 -0.11 3 1 0.06 -0.18 -0.20 0.09 -0.28 -0.31 -0.09 0.29 0.32 4 1 0.04 0.06 -0.09 0.03 0.06 -0.10 -0.04 -0.07 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.01 0.00 -0.05 0.00 -0.01 -0.06 -0.01 -0.01 7 1 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.01 8 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.03 9 1 -0.03 -0.06 0.10 0.03 0.06 -0.09 0.04 0.07 -0.12 10 1 -0.24 -0.13 -0.06 0.32 0.18 0.07 0.42 0.24 0.10 11 1 -0.14 0.13 -0.07 0.20 -0.20 0.11 0.25 -0.24 0.13 12 6 -0.03 -0.06 -0.05 0.05 -0.03 0.01 -0.02 -0.04 -0.03 13 1 -0.11 0.41 0.43 -0.03 0.16 0.17 -0.07 0.25 0.26 14 1 0.00 -0.01 -0.01 -0.39 0.36 -0.16 -0.02 0.01 -0.01 15 1 0.51 0.28 0.15 -0.22 -0.13 -0.07 0.29 0.16 0.09 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3196.0678 3197.2294 3201.1751 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6847 6.6973 IR Inten -- 0.0403 0.0012 0.3378 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.00 0.04 -0.06 -0.01 0.04 -0.05 2 1 -0.12 0.12 -0.06 0.27 -0.27 0.12 0.30 -0.31 0.13 3 1 -0.08 0.24 0.27 -0.03 0.10 0.10 -0.01 0.04 0.03 4 1 -0.08 -0.12 0.20 -0.19 -0.26 0.46 -0.17 -0.24 0.42 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.02 -0.01 0.00 -0.05 0.05 -0.01 0.05 -0.05 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 -0.14 0.23 0.19 0.27 -0.44 -0.18 -0.25 0.41 10 1 -0.32 -0.18 -0.08 0.10 0.05 0.03 -0.04 -0.01 -0.02 11 1 -0.10 0.10 -0.05 -0.29 0.26 -0.14 0.32 -0.29 0.15 12 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 13 1 -0.04 0.19 0.20 -0.01 0.02 0.02 0.01 -0.05 -0.05 14 1 -0.42 0.39 -0.18 -0.01 0.01 -0.01 0.13 -0.12 0.06 15 1 -0.23 -0.14 -0.07 0.02 0.01 0.01 0.06 0.04 0.02 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.183881027.603151037.48916 X 0.12957 0.90569 0.40366 Y -0.67645 -0.21692 0.70382 Z 0.72500 -0.36425 0.58454 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21482 0.08429 0.08348 Rotational constants (GHZ): 4.47622 1.75626 1.73953 Zero-point vibrational energy 426556.5 (Joules/Mol) 101.94945 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.93 221.29 302.42 408.77 409.94 (Kelvin) 471.57 506.55 544.31 599.31 626.12 637.23 820.91 1072.68 1287.73 1311.39 1385.55 1424.63 1450.48 1550.58 1639.46 1639.57 1758.29 1811.83 1864.11 1917.98 2007.59 2091.50 2092.78 2122.92 2135.89 2151.13 2151.97 2161.53 2185.57 2187.47 2204.65 3430.71 4441.34 4444.52 4445.29 4454.69 4523.98 4587.92 4592.29 4593.12 4598.42 4600.09 4605.77 Zero-point correction= 0.162467 (Hartree/Particle) Thermal correction to Energy= 0.170702 Thermal correction to Enthalpy= 0.171646 Thermal correction to Gibbs Free Energy= 0.130617 Sum of electronic and zero-point Energies= -306.231293 Sum of electronic and thermal Energies= -306.223058 Sum of electronic and thermal Enthalpies= -306.222114 Sum of electronic and thermal Free Energies= -306.263143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.117 30.283 86.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.555 Vibrational 105.340 24.322 19.109 Vibration 1 0.602 1.955 3.624 Vibration 2 0.619 1.898 2.625 Vibration 3 0.642 1.825 2.042 Vibration 4 0.683 1.703 1.509 Vibration 5 0.683 1.702 1.504 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.516 1.046 Vibration 9 0.780 1.434 0.904 Vibration 10 0.796 1.394 0.842 Vibration 11 0.803 1.377 0.818 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.832962D-60 -60.079375 -138.337873 Total V=0 0.446686D+15 14.650002 33.732877 Vib (Bot) 0.915394D-73 -73.038392 -168.177112 Vib (Bot) 1 0.224159D+01 0.350556 0.807186 Vib (Bot) 2 0.131691D+01 0.119557 0.275289 Vib (Bot) 3 0.944867D+00 -0.024629 -0.056711 Vib (Bot) 4 0.675248D+00 -0.170537 -0.392676 Vib (Bot) 5 0.673029D+00 -0.171966 -0.395966 Vib (Bot) 6 0.570863D+00 -0.243468 -0.560606 Vib (Bot) 7 0.523334D+00 -0.281221 -0.647535 Vib (Bot) 8 0.478481D+00 -0.320135 -0.737138 Vib (Bot) 9 0.422649D+00 -0.374021 -0.861214 Vib (Bot) 10 0.398763D+00 -0.399285 -0.919389 Vib (Bot) 11 0.389415D+00 -0.409587 -0.943109 Vib (Bot) 12 0.269593D+00 -0.569291 -1.310842 Vib (V=0) 0.490891D+02 1.690985 3.893637 Vib (V=0) 1 0.279668D+01 0.446643 1.028432 Vib (V=0) 2 0.190864D+01 0.280723 0.646389 Vib (V=0) 3 0.156901D+01 0.195625 0.450442 Vib (V=0) 4 0.134021D+01 0.127174 0.292829 Vib (V=0) 5 0.133843D+01 0.126596 0.291499 Vib (V=0) 6 0.125887D+01 0.099981 0.230215 Vib (V=0) 7 0.122379D+01 0.087709 0.201956 Vib (V=0) 8 0.119206D+01 0.076297 0.175681 Vib (V=0) 9 0.115470D+01 0.062469 0.143840 Vib (V=0) 10 0.113954D+01 0.056730 0.130625 Vib (V=0) 11 0.113375D+01 0.054519 0.125534 Vib (V=0) 12 0.106805D+01 0.028591 0.065834 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234694D+06 5.370502 12.366039 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055903 0.000014201 0.000014100 2 1 -0.000003415 -0.000003889 -0.000003275 3 1 -0.000011455 -0.000005128 0.000001113 4 1 0.000003232 -0.000001709 -0.000006191 5 6 0.000019808 -0.000034273 0.000088254 6 6 0.000021048 -0.000042407 -0.000023429 7 1 -0.000003765 0.000014726 -0.000016865 8 1 -0.000013244 0.000002434 -0.000005044 9 1 0.000001046 0.000008319 -0.000006065 10 1 -0.000010808 0.000007499 0.000009784 11 1 -0.000001234 0.000004787 -0.000001465 12 6 -0.000016136 -0.000012462 0.000009905 13 1 -0.000005940 0.000007139 0.000006052 14 1 0.000000093 0.000008404 -0.000005954 15 1 -0.000007524 -0.000006660 0.000003943 16 7 -0.000015817 0.000038473 -0.000027085 17 6 -0.000026899 -0.000027144 -0.000017966 18 7 0.000015105 0.000027689 -0.000019812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088254 RMS 0.000020878 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 --- 0.00103 0.00235 0.00320 0.00330 0.00612 Eigenvalues --- 0.01020 0.01209 0.01566 0.01714 0.02434 Eigenvalues --- 0.02931 0.05334 0.06357 0.06416 0.06551 Eigenvalues --- 0.06722 0.06891 0.07500 0.08050 0.08654 Eigenvalues --- 0.10275 0.10831 0.11016 0.11028 0.11910 Eigenvalues --- 0.12747 0.12764 0.15816 0.18583 0.19349 Eigenvalues --- 0.19882 0.22986 0.39720 0.42173 0.42468 Eigenvalues --- 0.55551 0.62345 0.65390 0.65690 0.76019 Eigenvalues --- 0.77869 0.83232 0.87269 0.90311 0.91534 Eigenvalues --- 0.93379 0.93988 2.74536 Angle between quadratic step and forces= 75.35 degrees. Linear search not attempted -- first point. TrRot= 0.000034 -0.000021 0.000033 -0.000003 -0.000013 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.72579 0.00006 0.00000 0.00037 0.00037 -5.72541 Y1 0.04769 0.00001 0.00000 -0.00011 -0.00009 0.04759 Z1 2.53701 0.00001 0.00000 0.00014 0.00010 2.53710 X2 -7.11276 0.00000 0.00000 0.00014 0.00016 -7.11260 Y2 1.43041 0.00000 0.00000 -0.00041 -0.00038 1.43003 Z2 1.90057 0.00000 0.00000 -0.00004 -0.00010 1.90047 X3 -5.32751 -0.00001 0.00000 0.00026 0.00027 -5.32724 Y3 -1.30100 -0.00001 0.00000 -0.00034 -0.00033 -1.30133 Z3 1.03076 0.00000 0.00000 0.00031 0.00027 1.03103 X4 -6.41471 0.00000 0.00000 0.00042 0.00040 -6.41431 Y4 -0.93414 0.00000 0.00000 -0.00001 0.00001 -0.93414 Z4 4.21081 -0.00001 0.00000 0.00020 0.00015 4.21096 X5 -1.29453 0.00002 0.00000 0.00014 0.00012 -1.29441 Y5 -0.43774 -0.00003 0.00000 -0.00004 -0.00005 -0.43778 Z5 4.05588 0.00009 0.00000 0.00017 0.00019 4.05607 X6 -3.83308 0.00002 0.00000 0.00004 0.00003 -3.83306 Y6 3.33878 -0.00004 0.00000 -0.00007 -0.00006 3.33871 Z6 5.26859 -0.00002 0.00000 -0.00013 -0.00015 5.26844 X7 0.43016 0.00000 0.00000 0.00005 0.00003 0.43019 Y7 0.62984 0.00001 0.00000 0.00013 0.00010 0.62994 Z7 4.45092 -0.00002 0.00000 0.00011 0.00015 4.45107 X8 -0.92831 -0.00001 0.00000 0.00003 0.00002 -0.92829 Y8 -1.73378 0.00000 0.00000 0.00018 0.00016 -1.73362 Z8 2.48857 -0.00001 0.00000 -0.00004 -0.00002 2.48855 X9 -4.52685 0.00000 0.00000 -0.00010 -0.00014 -4.52699 Y9 2.34565 0.00001 0.00000 -0.00001 0.00000 2.34565 Z9 6.93372 -0.00001 0.00000 -0.00018 -0.00020 6.93352 X10 -2.08549 -0.00001 0.00000 -0.00015 -0.00016 -2.08565 Y10 4.33790 0.00001 0.00000 0.00012 0.00011 4.33801 Z10 5.70909 0.00001 0.00000 0.00018 0.00018 5.70927 X11 -5.25352 0.00000 0.00000 0.00005 0.00006 -5.25346 Y11 4.66434 0.00000 0.00000 -0.00003 -0.00002 4.66433 Z11 4.58607 0.00000 0.00000 -0.00014 -0.00017 4.58590 X12 -2.32842 -0.00002 0.00000 -0.00017 -0.00013 -2.32854 Y12 2.79042 -0.00001 0.00000 0.00009 0.00008 2.79050 Z12 0.88261 0.00001 0.00000 -0.00002 -0.00002 0.88259 X13 -1.96244 -0.00001 0.00000 -0.00117 -0.00112 -1.96355 Y13 1.40873 0.00001 0.00000 0.00027 0.00026 1.40899 Z13 -0.60158 0.00001 0.00000 -0.00040 -0.00039 -0.60197 X14 -3.75883 0.00000 0.00000 0.00021 0.00027 -3.75856 Y14 4.13252 0.00001 0.00000 0.00082 0.00083 4.13335 Z14 0.25566 -0.00001 0.00000 0.00062 0.00060 0.25626 X15 -0.59445 -0.00001 0.00000 0.00034 0.00038 -0.59407 Y15 3.78945 -0.00001 0.00000 -0.00069 -0.00071 3.78874 Z15 1.37367 0.00000 0.00000 -0.00032 -0.00029 1.37337 X16 -3.31246 -0.00002 0.00000 0.00010 0.00011 -3.31235 Y16 1.43544 0.00004 0.00000 0.00009 0.00009 1.43553 Z16 3.19693 -0.00003 0.00000 -0.00005 -0.00006 3.19687 X17 -2.08915 -0.00003 0.00000 -0.00024 -0.00030 -2.08946 Y17 -1.83975 -0.00003 0.00000 -0.00019 -0.00020 -1.83995 Z17 6.29522 -0.00002 0.00000 -0.00021 -0.00020 6.29501 X18 -2.75857 0.00002 0.00000 -0.00027 -0.00036 -2.75893 Y18 -2.93193 0.00003 0.00000 0.00019 0.00018 -2.93175 Z18 8.07317 -0.00002 0.00000 -0.00002 -0.00002 8.07315 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:26:32 2013.