Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88900/Gau-18162.inp" -scrdir="/home/scan-user-1/run/88900/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18163. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6624384.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.90018 -0.12356 -0.00739 H -3.25022 0.90722 0.05756 H -3.24058 -0.57537 -0.93761 H -3.25557 -0.69335 0.85124 C -0.88395 0.61677 -1.26504 C -0.87895 0.60011 1.21442 C -0.88829 -1.54359 -0.00478 H -1.29893 1.62475 -1.18683 H 0.20645 0.64702 -1.17971 H -1.26308 0.10767 2.10798 H 0.21146 0.57169 1.21746 H -1.22673 1.63348 1.18595 H 0.20291 -1.53492 -0.00684 H -1.25022 -2.05001 0.89007 H -1.269 -2.04489 -0.89338 N -1.39097 -0.1257 0.00096 O -1.35304 0.00597 -2.40249 H -0.66314 -0.51681 -2.83302 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 -2.900175 -0.123561 -0.007389 2 1 0 -3.250215 0.907221 0.057560 3 1 0 -3.240576 -0.575372 -0.937613 4 1 0 -3.255572 -0.693354 0.851236 5 6 0 -0.883950 0.616773 -1.265037 6 6 0 -0.878954 0.600114 1.214417 7 6 0 -0.888291 -1.543589 -0.004775 8 1 0 -1.298926 1.624748 -1.186829 9 1 0 0.206452 0.647015 -1.179707 10 1 0 -1.263079 0.107671 2.107975 11 1 0 0.211460 0.571687 1.217459 12 1 0 -1.226734 1.633480 1.185954 13 1 0 0.202911 -1.534919 -0.006843 14 1 0 -1.250220 -2.050013 0.890068 15 1 0 -1.269000 -2.044895 -0.893377 16 7 0 -1.390970 -0.125702 0.000957 17 8 0 -1.353035 0.005969 -2.402485 18 1 0 -0.663138 -0.516812 -2.833024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 H 1.088725 1.785650 0.000000 4 H 1.090050 1.786558 1.792798 0.000000 5 C 2.488963 2.726322 2.661222 3.437970 0.000000 6 C 2.470192 2.656221 3.404447 2.730068 2.479515 7 C 2.462552 3.404268 2.709405 2.657005 2.501088 8 H 2.647954 2.422989 2.944935 3.654555 1.092856 9 H 3.408702 3.680636 3.665357 4.231658 1.094154 10 H 2.684831 2.965163 3.694949 2.488185 3.432220 11 H 3.415537 3.666216 4.228077 3.708741 2.713806 12 H 2.704009 2.428003 3.666623 3.105218 2.675547 13 H 3.408970 4.229926 3.693869 3.661371 2.719209 14 H 2.690539 3.665826 3.078393 2.421460 3.448243 15 H 2.671560 3.680283 2.459383 2.969311 2.714935 16 N 1.509230 2.127657 2.122300 2.126486 1.552765 17 O 2.854278 3.234713 2.458987 3.833458 1.373649 18 H 3.625354 4.132350 3.199875 4.508398 1.947397 6 7 8 9 10 6 C 0.000000 7 C 2.466167 0.000000 8 H 2.644283 3.406499 0.000000 9 H 2.629094 2.716187 1.795042 0.000000 10 H 1.090183 2.707552 3.627470 3.641328 0.000000 11 H 1.090789 2.679123 3.028334 2.398354 1.783983 12 H 1.090691 3.409714 2.373897 2.936577 1.783126 13 H 2.687057 1.091238 3.692069 2.477188 3.052816 14 H 2.695592 1.090047 4.221344 3.698624 2.477713 15 H 3.404556 1.088972 3.681479 3.083070 3.693466 16 N 1.503813 1.504368 2.117400 2.131388 2.123757 17 O 3.695909 2.892426 2.025140 2.082817 4.512503 18 H 4.204269 3.017276 2.774971 2.200940 5.016311 11 12 13 14 15 11 H 0.000000 12 H 1.787959 0.000000 13 H 2.436550 3.674970 0.000000 14 H 3.019438 3.695432 1.783637 0.000000 15 H 3.673403 4.225618 1.792356 1.783551 0.000000 16 N 2.129322 2.127419 2.127536 2.124453 2.120852 17 O 3.983927 3.942288 3.245675 3.883109 2.547648 18 H 4.284409 4.592775 3.126321 4.069003 2.542506 16 17 18 16 N 0.000000 17 O 2.407345 0.000000 18 H 2.951975 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): 4.5528788 2.6802828 2.6737092 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 284.9048668876 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=65943061. 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) = -289.394707493 A.U. after 13 cycles NFock= 13 Conv=0.93D-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= 2.99D+01 1.35D+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= 1.36D+00 1.70D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.19D-02 1.58D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 5.31D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.21D-08 1.16D-05. 16 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.86D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 2.93D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 289 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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00023 0.00605 0.01062 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31336 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53801 0.54797 0.56263 0.58434 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68395 0.69452 0.70825 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89923 0.99083 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19253 1.26024 1.26831 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31473 1.42937 1.43201 1.55177 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62961 1.63727 1.64977 1.65625 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83682 1.85774 1.86328 1.87874 1.89286 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91719 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11934 2.14372 2.20435 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39913 2.40660 Alpha virt. eigenvalues -- 2.41757 2.44843 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53002 2.63703 2.66909 Alpha virt. eigenvalues -- 2.68466 2.70202 2.73454 2.74438 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81845 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22188 3.22354 3.23884 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31123 3.33348 3.79754 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33470 4.34013 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938271 0.389074 0.389121 0.391116 -0.039802 -0.043573 2 H 0.389074 0.506176 -0.021556 -0.024010 -0.002215 -0.002720 3 H 0.389121 -0.021556 0.474004 -0.022300 -0.005800 0.003708 4 H 0.391116 -0.024010 -0.022300 0.505069 0.003542 -0.003285 5 C -0.039802 -0.002215 -0.005800 0.003542 4.733967 -0.035583 6 C -0.043573 -0.002720 0.003708 -0.003285 -0.035583 4.920450 7 C -0.046604 0.003875 -0.003003 -0.003244 -0.033168 -0.042112 8 H -0.004800 0.003715 -0.000241 -0.000042 0.402649 -0.000495 9 H 0.004341 -0.000023 0.000337 -0.000158 0.386352 0.000316 10 H -0.002434 -0.000519 0.000006 0.003094 0.002799 0.391296 11 H 0.003940 0.000043 -0.000182 -0.000009 -0.003342 0.389134 12 H -0.003424 0.003260 0.000017 -0.000321 -0.002561 0.389737 13 H 0.003936 -0.000202 0.000014 0.000049 -0.002093 -0.003159 14 H -0.003366 0.000019 -0.000308 0.003397 0.003678 -0.002645 15 H -0.002800 0.000042 0.003210 -0.000538 -0.003738 0.004100 16 N 0.234236 -0.030278 -0.028628 -0.029291 0.165880 0.232364 17 O -0.004480 -0.000239 0.011022 0.000073 0.274759 0.002112 18 H 0.000025 0.000003 -0.000289 -0.000005 -0.025485 -0.000082 7 8 9 10 11 12 1 C -0.046604 -0.004800 0.004341 -0.002434 0.003940 -0.003424 2 H 0.003875 0.003715 -0.000023 -0.000519 0.000043 0.003260 3 H -0.003003 -0.000241 0.000337 0.000006 -0.000182 0.000017 4 H -0.003244 -0.000042 -0.000158 0.003094 -0.000009 -0.000321 5 C -0.033168 0.402649 0.386352 0.002799 -0.003342 -0.002561 6 C -0.042112 -0.000495 0.000316 0.391296 0.389134 0.389737 7 C 4.942800 0.004591 -0.005391 -0.003453 -0.003091 0.004072 8 H 0.004591 0.530527 -0.033449 -0.000247 -0.000399 0.004623 9 H -0.005391 -0.033449 0.556291 -0.000068 0.003946 -0.000731 10 H -0.003453 -0.000247 -0.000068 0.496935 -0.023207 -0.023140 11 H -0.003091 -0.000399 0.003946 -0.023207 0.506258 -0.023638 12 H 0.004072 0.004623 -0.000731 -0.023140 -0.023638 0.501415 13 H 0.387541 -0.000034 0.003612 -0.000344 0.003266 0.000004 14 H 0.392163 -0.000144 -0.000040 0.002950 -0.000387 0.000010 15 H 0.386621 0.000225 0.000186 -0.000054 0.000036 -0.000187 16 N 0.225072 -0.048965 -0.039506 -0.027540 -0.029725 -0.029918 17 O -0.000104 -0.037689 -0.025107 -0.000081 0.000026 0.000045 18 H 0.001971 0.005452 -0.011227 0.000003 -0.000013 0.000004 13 14 15 16 17 18 1 C 0.003936 -0.003366 -0.002800 0.234236 -0.004480 0.000025 2 H -0.000202 0.000019 0.000042 -0.030278 -0.000239 0.000003 3 H 0.000014 -0.000308 0.003210 -0.028628 0.011022 -0.000289 4 H 0.000049 0.003397 -0.000538 -0.029291 0.000073 -0.000005 5 C -0.002093 0.003678 -0.003738 0.165880 0.274759 -0.025485 6 C -0.003159 -0.002645 0.004100 0.232364 0.002112 -0.000082 7 C 0.387541 0.392163 0.386621 0.225072 -0.000104 0.001971 8 H -0.000034 -0.000144 0.000225 -0.048965 -0.037689 0.005452 9 H 0.003612 -0.000040 0.000186 -0.039506 -0.025107 -0.011227 10 H -0.000344 0.002950 -0.000054 -0.027540 -0.000081 0.000003 11 H 0.003266 -0.000387 0.000036 -0.029725 0.000026 -0.000013 12 H 0.000004 0.000010 -0.000187 -0.029918 0.000045 0.000004 13 H 0.514753 -0.023185 -0.023884 -0.030479 -0.000481 -0.000044 14 H -0.023185 0.493675 -0.021882 -0.028513 0.000204 -0.000018 15 H -0.023884 -0.021882 0.498316 -0.032513 0.010597 0.000200 16 N -0.030479 -0.028513 -0.032513 6.962902 -0.062562 0.000483 17 O -0.000481 0.000204 0.010597 -0.062562 8.022578 0.297588 18 H -0.000044 -0.000018 0.000200 0.000483 0.297588 0.377024 Mulliken charges: 1 1 C -0.202777 2 H 0.175555 3 H 0.200866 4 H 0.176863 5 C 0.180159 6 C -0.199562 7 C -0.208537 8 H 0.174721 9 H 0.160320 10 H 0.184004 11 H 0.177344 12 H 0.180732 13 H 0.170730 14 H 0.184391 15 H 0.182061 16 N -0.403019 17 O -0.488261 18 H 0.354410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350507 5 C 0.515200 6 C 0.342519 7 C 0.328645 16 N -0.403019 17 O -0.133851 APT charges: 1 1 C 0.172427 2 H 0.047180 3 H 0.076052 4 H 0.048832 5 C 0.702371 6 C 0.181508 7 C 0.165975 8 H 0.009842 9 H -0.001572 10 H 0.053744 11 H 0.046039 12 H 0.050268 13 H 0.040975 14 H 0.055072 15 H 0.061138 16 N -0.445029 17 O -0.576534 18 H 0.311711 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.344491 5 C 0.710641 6 C 0.331558 7 C 0.323162 16 N -0.445029 17 O -0.264823 Electronic spatial extent (au): = 978.6396 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1729 Y= -0.9664 Z= -0.3802 Tot= 5.2762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7770 YY= -30.1678 ZZ= -29.1547 XY= 0.7762 XZ= -3.7941 YZ= 2.1172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2562 YY= -2.1346 ZZ= -1.1215 XY= 0.7762 XZ= -3.7941 YZ= 2.1172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.4870 YYY= 9.1626 ZZZ= 28.9599 XYY= 42.3585 XXY= 2.5706 XXZ= 20.5067 XZZ= 52.9495 YZZ= -3.6909 YYZ= 11.0026 XYZ= -0.7228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.0380 YYYY= -179.7866 ZZZZ= -322.0147 XXXY= -12.5785 XXXZ= -61.5136 YYYX= -16.8944 YYYZ= -1.5198 ZZZX= -72.0378 ZZZY= 23.3878 XXYY= -121.8900 XXZZ= -174.3893 YYZZ= -85.5911 XXYZ= -1.0445 YYXZ= -15.7005 ZZXY= 2.7888 N-N= 2.849048668876D+02 E-N=-1.231895756783D+03 KE= 2.866401822810D+02 Exact polarizability: 50.252 -0.444 50.090 -0.812 1.252 53.728 Approx polarizability: 68.523 -0.668 67.932 -0.182 1.867 71.921 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 --- -7.4589 -4.3208 0.0006 0.0007 0.0011 4.4674 Low frequencies --- 131.4307 214.2624 255.4547 Diagonal vibrational polarizability: 5.7787306 25.6439738 21.9750827 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 -- 131.4306 214.2623 255.4547 Red. masses -- 2.1600 1.1216 2.6423 Frc consts -- 0.0220 0.0303 0.1016 IR Inten -- 5.0940 3.4026 28.7773 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.10 -0.01 0.02 0.04 -0.04 -0.09 0.11 2 1 0.04 -0.01 -0.34 0.00 0.04 -0.26 -0.08 -0.10 -0.02 3 1 0.09 -0.22 -0.02 -0.05 -0.24 0.18 -0.10 -0.24 0.19 4 1 -0.01 0.16 0.00 0.01 0.28 0.21 0.03 0.01 0.21 5 6 0.11 -0.08 0.00 -0.02 0.02 0.00 0.00 -0.02 -0.01 6 6 -0.05 0.03 0.00 0.02 -0.01 0.00 0.04 0.05 -0.09 7 6 0.04 -0.03 0.10 -0.02 0.00 -0.04 -0.08 -0.06 0.10 8 1 0.38 0.02 0.11 -0.07 0.00 -0.02 -0.01 -0.03 0.04 9 1 0.13 -0.36 -0.10 -0.03 0.07 0.02 -0.01 -0.03 0.10 10 1 0.05 -0.04 0.00 0.33 -0.24 0.01 0.26 0.03 -0.01 11 1 -0.04 0.19 -0.02 0.03 0.29 -0.21 0.04 0.21 -0.27 12 1 -0.20 -0.02 0.02 -0.27 -0.11 0.21 -0.11 0.00 -0.07 13 1 0.04 -0.03 0.33 -0.02 -0.01 0.23 -0.08 -0.10 -0.17 14 1 -0.15 -0.04 0.02 -0.25 -0.10 -0.19 0.14 0.09 0.28 15 1 0.23 -0.03 0.02 0.18 0.12 -0.19 -0.32 -0.21 0.29 16 7 0.04 -0.03 0.00 -0.01 0.01 0.00 -0.05 -0.05 0.00 17 8 -0.16 0.13 0.00 0.04 -0.04 0.01 0.12 0.18 -0.13 18 1 -0.33 0.01 -0.13 0.12 0.09 -0.02 -0.01 -0.27 0.20 4 5 6 A A A Frequencies -- 268.2474 287.2013 341.5040 Red. masses -- 1.0666 1.1509 1.5267 Frc consts -- 0.0452 0.0559 0.1049 IR Inten -- 1.6010 0.0108 52.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 -0.01 -0.03 0.04 -0.01 0.04 0.09 2 1 0.01 0.01 0.28 -0.02 -0.05 0.41 0.03 0.05 0.09 3 1 0.03 0.32 -0.18 -0.01 0.29 -0.12 -0.09 0.03 0.13 4 1 -0.03 -0.23 -0.22 0.01 -0.33 -0.16 0.04 0.08 0.13 5 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.03 -0.03 -0.07 6 6 -0.01 -0.01 0.02 0.03 0.03 -0.04 -0.07 -0.04 0.07 7 6 0.00 0.02 0.00 -0.02 -0.02 0.05 0.06 0.05 -0.05 8 1 0.07 0.00 -0.03 -0.04 -0.02 0.01 0.07 -0.02 -0.14 9 1 0.03 -0.06 -0.02 -0.02 0.01 0.00 0.03 -0.10 -0.04 10 1 0.32 -0.28 0.01 0.05 0.09 0.00 -0.19 -0.07 0.01 11 1 0.00 0.35 -0.18 0.03 0.02 -0.07 -0.07 -0.10 0.19 12 1 -0.36 -0.12 0.25 0.05 0.04 -0.08 -0.02 -0.03 0.08 13 1 0.00 0.02 -0.17 -0.02 -0.04 0.48 0.07 0.13 0.09 14 1 0.15 0.06 0.08 -0.39 -0.12 -0.15 0.00 -0.07 -0.14 15 1 -0.13 -0.04 0.09 0.31 0.09 -0.16 0.20 0.09 -0.13 16 7 0.00 0.02 0.00 -0.01 -0.02 0.01 -0.01 0.02 0.01 17 8 -0.01 -0.02 0.01 0.02 0.03 -0.04 0.01 0.02 -0.08 18 1 -0.07 -0.15 0.08 0.03 0.04 -0.04 -0.23 -0.68 0.36 7 8 9 A A A Frequencies -- 355.3477 392.3538 433.7262 Red. masses -- 2.1986 1.6837 2.5016 Frc consts -- 0.1636 0.1527 0.2773 IR Inten -- 3.9685 26.8268 3.7248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.13 -0.01 -0.09 -0.10 0.15 -0.11 0.03 2 1 -0.06 -0.07 0.24 -0.13 -0.13 -0.19 -0.06 -0.19 0.04 3 1 -0.11 -0.01 0.14 0.16 -0.16 -0.13 0.19 -0.19 0.05 4 1 0.13 -0.12 0.14 -0.05 -0.11 -0.13 0.28 -0.19 0.03 5 6 0.13 -0.08 0.05 0.00 0.03 0.06 0.03 0.08 -0.12 6 6 -0.09 0.14 -0.05 0.10 0.06 -0.02 -0.04 0.02 0.13 7 6 -0.04 -0.01 -0.17 -0.06 0.02 -0.07 -0.17 -0.01 0.02 8 1 0.36 0.02 0.05 -0.02 0.02 -0.01 -0.05 0.05 -0.13 9 1 0.13 -0.33 0.07 0.00 0.04 0.06 0.03 0.16 -0.19 10 1 -0.10 0.22 -0.01 0.15 0.14 0.05 -0.16 -0.10 0.02 11 1 -0.09 0.22 0.01 0.10 -0.01 -0.12 -0.04 0.08 0.29 12 1 -0.17 0.10 -0.20 0.17 0.08 -0.07 -0.12 0.00 0.19 13 1 -0.04 -0.03 -0.27 -0.06 -0.05 -0.02 -0.17 -0.33 0.00 14 1 0.03 -0.12 -0.21 -0.14 -0.06 -0.15 -0.31 0.12 0.03 15 1 -0.13 0.14 -0.22 -0.06 0.13 -0.14 -0.34 0.07 0.04 16 7 -0.01 0.00 0.00 -0.01 0.03 0.03 0.11 0.08 0.00 17 8 0.02 -0.02 0.06 -0.01 0.00 0.09 -0.03 -0.03 -0.05 18 1 0.03 0.19 -0.16 -0.20 -0.56 0.46 -0.01 0.03 -0.10 10 11 12 A A A Frequencies -- 448.8926 551.7759 736.4990 Red. masses -- 2.1583 3.0598 4.1969 Frc consts -- 0.2562 0.5489 1.3413 IR Inten -- 6.0885 2.2532 21.8263 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.10 -0.01 0.04 0.00 0.06 0.27 0.00 -0.01 2 1 0.31 0.17 -0.03 0.03 -0.02 0.20 0.24 -0.01 -0.01 3 1 0.05 0.18 -0.03 -0.21 0.00 0.15 0.26 0.01 -0.01 4 1 -0.03 0.18 -0.02 0.30 -0.02 0.15 0.25 -0.01 -0.02 5 6 -0.09 0.03 0.04 0.07 0.13 0.02 -0.17 -0.24 0.21 6 6 -0.09 0.09 -0.02 -0.09 -0.12 -0.21 -0.04 -0.06 -0.09 7 6 0.02 -0.17 -0.04 -0.01 0.01 0.06 -0.09 0.24 0.00 8 1 -0.34 -0.09 0.09 0.05 0.13 0.00 -0.11 -0.22 0.21 9 1 -0.09 0.30 -0.02 0.08 0.17 0.01 -0.17 -0.22 0.24 10 1 -0.11 0.18 0.02 -0.15 -0.19 -0.27 -0.11 -0.15 -0.17 11 1 -0.08 0.29 0.09 -0.09 -0.11 -0.11 -0.05 -0.08 -0.04 12 1 -0.27 0.02 -0.23 -0.09 -0.12 -0.12 -0.05 -0.06 -0.03 13 1 0.02 -0.25 -0.05 -0.01 -0.04 0.22 -0.09 0.22 -0.01 14 1 -0.02 -0.19 -0.07 -0.15 0.27 0.15 -0.09 0.23 -0.02 15 1 -0.04 -0.08 -0.06 0.07 -0.21 0.15 -0.08 0.25 -0.01 16 7 0.09 -0.10 0.02 0.03 0.03 -0.20 0.00 0.01 -0.03 17 8 -0.01 0.03 0.02 -0.01 -0.01 0.18 0.01 0.03 -0.07 18 1 -0.06 -0.20 0.22 -0.10 -0.20 0.26 0.09 0.03 0.05 13 14 15 A A A Frequencies -- 838.5029 931.6441 982.4215 Red. masses -- 3.2735 2.4723 2.3506 Frc consts -- 1.3560 1.2643 1.3367 IR Inten -- 96.0337 22.4326 11.8122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 -0.04 0.19 0.02 0.00 0.08 -0.05 -0.05 2 1 -0.22 -0.02 0.09 -0.03 -0.05 -0.01 0.36 0.03 0.12 3 1 -0.29 -0.05 0.05 0.21 -0.03 0.02 -0.37 0.07 0.06 4 1 0.24 -0.04 0.07 0.18 -0.03 -0.04 0.14 0.10 0.08 5 6 -0.09 -0.11 0.17 -0.07 0.07 -0.01 0.03 0.02 -0.04 6 6 0.09 0.12 0.12 -0.04 0.04 0.01 0.05 0.06 0.17 7 6 0.06 -0.12 -0.04 0.03 -0.18 -0.01 -0.08 0.08 -0.05 8 1 0.03 -0.06 0.06 0.35 0.26 -0.14 -0.06 -0.03 0.02 9 1 -0.08 -0.06 0.10 -0.08 -0.41 0.15 0.02 0.06 0.02 10 1 -0.13 -0.18 -0.14 0.10 -0.02 0.04 0.15 0.23 0.31 11 1 0.09 0.08 0.32 -0.05 -0.19 -0.24 0.05 0.08 -0.05 12 1 0.05 0.12 0.33 0.18 0.12 0.21 0.03 0.04 -0.09 13 1 0.06 -0.26 0.10 0.02 0.10 0.03 -0.08 0.35 0.12 14 1 -0.13 0.23 0.07 0.10 -0.15 0.04 0.03 0.21 0.07 15 1 0.05 -0.29 0.06 0.14 -0.25 -0.01 0.19 -0.34 0.07 16 7 0.08 0.11 -0.22 -0.18 0.10 0.00 -0.10 -0.15 -0.12 17 8 0.00 0.01 -0.04 0.00 -0.02 -0.01 0.01 0.00 0.04 18 1 0.07 -0.02 0.12 0.15 0.04 0.16 -0.07 -0.02 -0.05 16 17 18 A A A Frequencies -- 1032.8821 1075.3066 1122.3805 Red. masses -- 1.2966 1.1953 1.4496 Frc consts -- 0.8150 0.8143 1.0759 IR Inten -- 20.1421 0.3382 38.0634 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.03 0.00 -0.06 -0.04 -0.02 0.06 -0.07 2 1 -0.20 -0.05 0.07 0.39 0.06 0.10 -0.26 -0.04 0.16 3 1 -0.04 -0.09 0.06 -0.38 0.11 0.01 -0.18 -0.14 0.09 4 1 0.29 -0.05 0.02 -0.01 0.15 0.09 0.47 -0.04 0.06 5 6 0.08 -0.08 0.00 -0.01 0.01 0.00 0.02 0.03 0.08 6 6 -0.03 0.03 0.00 -0.06 0.04 0.00 -0.05 -0.08 0.04 7 6 -0.02 -0.05 0.03 0.06 0.02 0.04 0.01 0.00 0.01 8 1 -0.37 -0.26 -0.01 0.03 0.02 0.01 0.07 0.05 0.10 9 1 0.07 0.43 0.01 -0.01 -0.04 0.00 0.03 0.03 -0.11 10 1 0.06 -0.09 -0.03 0.15 -0.09 0.02 0.19 0.31 0.36 11 1 -0.04 -0.15 -0.14 -0.07 -0.25 -0.27 -0.04 0.06 -0.29 12 1 0.13 0.09 0.19 0.22 0.14 0.25 0.02 -0.07 -0.36 13 1 -0.02 0.18 -0.09 0.06 -0.36 -0.10 0.01 -0.05 -0.01 14 1 0.14 -0.26 -0.03 -0.13 -0.05 -0.08 -0.01 0.01 0.00 15 1 0.06 0.07 -0.07 -0.23 0.33 -0.01 -0.03 0.06 0.00 16 7 -0.04 0.04 -0.01 0.00 -0.01 0.00 0.04 0.02 0.03 17 8 0.00 0.02 0.02 0.00 0.00 0.00 -0.04 -0.03 -0.08 18 1 -0.27 -0.07 -0.29 0.02 0.01 0.03 0.17 0.03 0.17 19 20 21 A A A Frequencies -- 1132.8216 1183.9191 1219.1920 Red. masses -- 1.2680 3.3399 1.2607 Frc consts -- 0.9587 2.7582 1.1041 IR Inten -- 6.8483 90.4191 8.2008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.00 -0.07 0.05 0.02 -0.02 -0.04 2 1 0.02 0.01 -0.10 0.32 0.05 -0.09 0.09 0.00 0.07 3 1 0.22 0.05 -0.05 0.08 0.15 -0.08 -0.19 0.02 0.02 4 1 -0.22 -0.01 -0.04 -0.31 0.08 0.02 0.10 0.07 0.05 5 6 0.03 -0.03 0.03 0.17 0.15 0.23 -0.01 0.03 0.03 6 6 -0.05 -0.03 0.02 0.01 0.05 -0.04 0.07 -0.05 0.00 7 6 0.06 0.00 -0.09 -0.06 -0.02 0.01 0.03 -0.01 0.05 8 1 -0.13 -0.08 -0.18 0.06 0.11 0.15 0.01 0.08 -0.34 9 1 0.02 0.15 0.19 0.17 0.39 0.29 -0.05 -0.04 0.47 10 1 0.15 0.13 0.19 -0.05 -0.13 -0.16 -0.14 0.11 0.00 11 1 -0.05 -0.06 -0.25 0.01 -0.08 0.07 0.08 0.25 0.22 12 1 0.09 0.02 -0.09 0.01 0.05 0.17 -0.21 -0.15 -0.23 13 1 0.06 -0.29 0.17 -0.07 0.31 -0.01 0.03 -0.12 -0.10 14 1 -0.22 0.46 0.06 0.14 -0.09 0.05 -0.05 -0.12 -0.04 15 1 -0.06 -0.26 0.11 0.13 -0.03 -0.06 -0.10 0.23 -0.03 16 7 -0.02 0.04 0.02 -0.01 -0.01 -0.01 -0.06 0.04 -0.01 17 8 0.00 0.00 -0.01 -0.12 -0.11 -0.20 0.01 -0.01 -0.01 18 1 -0.21 -0.06 -0.27 0.07 -0.10 0.04 -0.26 -0.10 -0.32 22 23 24 A A A Frequencies -- 1275.8152 1289.1813 1329.4241 Red. masses -- 2.0436 1.8702 1.7326 Frc consts -- 1.9599 1.8313 1.8041 IR Inten -- 5.9913 1.5368 19.4723 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.07 -0.02 -0.05 0.09 -0.05 0.04 -0.01 2 1 -0.43 -0.04 -0.18 0.18 0.04 -0.23 -0.10 0.02 0.02 3 1 0.37 -0.13 0.05 0.21 0.17 -0.11 0.08 -0.11 0.02 4 1 -0.02 -0.25 -0.18 -0.36 -0.02 -0.04 0.14 -0.08 -0.02 5 6 0.03 0.05 0.00 -0.03 -0.04 0.01 -0.08 0.07 0.01 6 6 0.01 0.04 0.05 -0.04 -0.06 0.08 -0.07 0.04 0.00 7 6 0.07 0.07 0.06 -0.04 -0.03 0.08 -0.07 0.02 0.00 8 1 0.01 0.02 0.22 0.06 0.01 -0.12 0.13 0.18 -0.24 9 1 0.02 0.01 0.15 -0.02 0.05 -0.13 -0.11 -0.28 0.46 10 1 0.01 -0.03 0.01 0.12 0.18 0.27 0.20 -0.12 0.02 11 1 0.01 -0.06 -0.02 -0.03 0.10 -0.28 -0.07 -0.19 -0.11 12 1 0.00 0.03 0.03 0.11 -0.01 -0.27 0.19 0.12 0.10 13 1 0.07 -0.35 -0.17 -0.04 0.19 -0.22 -0.06 0.14 0.01 14 1 -0.19 -0.10 -0.14 0.12 -0.32 -0.02 0.16 -0.06 0.05 15 1 -0.21 0.30 0.04 0.10 0.24 -0.13 0.16 -0.07 -0.05 16 7 -0.08 -0.15 -0.13 0.06 0.09 -0.16 0.16 -0.09 0.01 17 8 -0.02 -0.02 -0.01 0.01 0.02 0.02 0.03 -0.01 0.00 18 1 0.01 -0.03 0.03 -0.01 0.01 0.01 -0.29 -0.15 -0.35 25 26 27 A A A Frequencies -- 1397.3356 1432.9941 1445.0550 Red. masses -- 1.1761 1.1981 1.1429 Frc consts -- 1.3530 1.4496 1.4061 IR Inten -- 17.1213 3.0113 6.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.06 0.01 0.00 2 1 0.00 -0.01 0.00 -0.06 -0.03 0.01 -0.31 -0.11 -0.03 3 1 -0.01 0.05 -0.03 -0.09 0.05 0.00 -0.36 0.01 0.15 4 1 -0.01 0.05 0.04 -0.11 0.07 0.00 -0.33 0.00 -0.16 5 6 -0.05 0.05 0.03 0.03 0.00 -0.09 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.02 -0.04 -0.02 -0.01 0.00 -0.01 7 6 0.01 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.08 0.00 8 1 0.12 0.09 0.63 -0.23 -0.16 0.57 0.00 0.00 -0.06 9 1 -0.02 -0.09 -0.39 -0.02 -0.19 0.58 0.00 -0.01 0.03 10 1 -0.07 0.08 0.02 0.10 0.16 0.14 0.04 0.02 0.03 11 1 0.01 0.05 -0.02 -0.01 0.17 0.12 0.00 0.00 0.04 12 1 -0.02 -0.02 0.05 0.15 0.03 0.13 0.03 0.01 0.05 13 1 0.01 0.04 -0.01 -0.01 -0.06 0.03 0.01 0.41 0.03 14 1 -0.05 0.06 0.02 0.08 -0.08 -0.02 -0.14 0.38 0.18 15 1 -0.03 0.04 -0.01 0.04 -0.07 0.02 -0.17 0.38 -0.17 16 7 -0.02 0.02 0.00 0.03 0.05 -0.02 0.03 -0.02 0.00 17 8 0.06 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 -0.36 -0.24 -0.42 0.07 0.02 0.11 0.01 0.00 0.03 28 29 30 A A A Frequencies -- 1452.0564 1486.2573 1495.9827 Red. masses -- 1.1446 1.0445 1.0611 Frc consts -- 1.4219 1.3594 1.3992 IR Inten -- 9.2745 0.1045 5.2584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.01 -0.02 2 1 0.26 0.11 0.00 -0.20 -0.11 0.32 0.13 0.04 0.22 3 1 0.32 -0.04 -0.11 0.20 0.07 -0.14 0.19 -0.19 0.00 4 1 0.30 -0.06 0.10 -0.09 0.40 0.22 0.00 0.05 0.03 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.02 -0.03 -0.06 -0.02 0.02 0.00 -0.01 -0.02 0.05 7 6 0.02 -0.03 0.00 0.02 0.00 0.02 0.01 -0.02 -0.02 8 1 0.03 0.01 -0.10 -0.02 -0.01 0.01 -0.10 -0.03 0.02 9 1 0.00 0.04 -0.05 0.00 -0.02 0.00 0.01 -0.10 0.01 10 1 0.21 0.28 0.22 0.28 -0.21 0.01 -0.23 -0.30 -0.22 11 1 -0.01 0.19 0.38 -0.02 -0.09 0.22 0.01 0.46 -0.22 12 1 0.17 0.05 0.38 0.04 0.02 -0.24 0.43 0.13 -0.20 13 1 0.01 0.19 -0.01 0.01 0.19 -0.30 0.01 0.14 0.21 14 1 -0.12 0.18 0.06 -0.37 -0.02 -0.15 0.04 0.02 0.02 15 1 -0.11 0.19 -0.07 0.01 -0.14 0.10 -0.23 0.12 0.02 16 7 -0.02 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.03 0.01 0.01 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1501.3722 1503.6103 1513.6604 Red. masses -- 1.1054 1.0808 1.0904 Frc consts -- 1.4680 1.4396 1.4719 IR Inten -- 3.5591 1.0667 25.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.03 -0.01 0.02 -0.02 0.02 0.01 2 1 -0.01 -0.01 0.26 -0.20 -0.07 -0.29 0.29 0.12 -0.17 3 1 -0.14 -0.35 0.23 -0.25 0.27 -0.02 -0.13 -0.17 0.13 4 1 -0.36 -0.04 -0.21 0.01 -0.04 -0.02 0.09 -0.34 -0.19 5 6 0.00 0.00 0.04 -0.01 0.00 0.03 -0.02 -0.03 -0.04 6 6 -0.02 -0.04 -0.03 -0.03 -0.01 -0.02 0.00 0.01 0.01 7 6 -0.01 0.04 0.02 0.01 0.04 -0.02 0.03 -0.01 0.01 8 1 0.05 0.03 -0.15 0.06 0.05 -0.12 0.30 0.09 0.20 9 1 0.01 0.04 -0.17 0.00 0.04 -0.14 -0.04 0.31 0.21 10 1 -0.03 0.14 0.06 0.23 -0.08 0.05 0.03 -0.14 -0.06 11 1 -0.01 0.30 0.09 -0.01 0.18 0.28 0.00 -0.02 -0.01 12 1 0.25 0.07 0.24 0.25 0.08 -0.04 0.01 0.01 -0.16 13 1 -0.01 -0.18 -0.27 0.01 0.03 0.31 0.01 0.27 -0.19 14 1 -0.09 -0.09 -0.09 0.09 -0.33 -0.18 -0.35 -0.03 -0.15 15 1 0.27 -0.22 0.04 -0.32 -0.17 0.24 -0.09 -0.16 0.13 16 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.03 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.04 -0.03 0.00 -0.05 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1521.4110 1530.1825 1540.4276 Red. masses -- 1.0548 1.0763 1.0730 Frc consts -- 1.4386 1.4848 1.5002 IR Inten -- 33.0606 17.1716 51.1166 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 0.01 -0.02 0.01 2 1 0.17 0.06 0.02 -0.05 -0.04 0.35 -0.20 -0.07 -0.18 3 1 -0.03 -0.19 0.11 0.15 -0.18 0.02 -0.05 0.32 -0.13 4 1 -0.05 -0.15 -0.13 -0.20 0.21 0.04 0.16 0.10 0.14 5 6 0.00 0.00 0.00 -0.03 -0.05 -0.03 -0.02 -0.03 -0.03 6 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 -0.02 -0.01 0.00 0.00 0.01 -0.02 -0.02 0.00 0.01 8 1 -0.05 -0.02 0.09 0.43 0.14 0.08 0.32 0.11 0.04 9 1 0.01 -0.03 -0.09 -0.05 0.45 0.13 -0.03 0.33 0.09 10 1 0.43 -0.31 0.02 0.04 0.10 0.07 -0.08 -0.12 -0.09 11 1 -0.02 -0.09 0.39 0.00 -0.11 0.02 0.00 0.28 -0.02 12 1 0.06 0.02 -0.39 -0.11 -0.04 0.06 0.28 0.09 -0.02 13 1 -0.01 -0.24 0.06 0.00 -0.05 0.34 -0.01 -0.23 -0.20 14 1 0.25 0.12 0.18 0.26 -0.11 0.03 0.05 0.21 0.14 15 1 0.17 0.17 -0.17 -0.20 0.09 0.02 0.34 0.07 -0.18 16 7 -0.04 0.03 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 37 38 39 A A A Frequencies -- 3074.3822 3085.3743 3088.6169 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8796 5.7859 5.7960 IR Inten -- 8.9906 1.8091 2.2452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 2 1 0.01 -0.04 0.00 0.03 -0.09 -0.01 0.10 -0.33 -0.02 3 1 0.01 0.01 0.02 0.02 0.03 0.05 0.08 0.12 0.24 4 1 0.01 0.02 -0.02 0.02 0.04 -0.06 0.10 0.18 -0.26 5 6 -0.05 -0.05 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.01 0.01 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 8 1 -0.24 0.54 0.04 -0.03 0.07 0.01 -0.03 0.06 0.00 9 1 0.77 0.01 0.06 0.12 0.00 0.01 0.06 0.00 0.00 10 1 0.04 0.05 -0.08 -0.18 -0.23 0.39 -0.06 -0.07 0.12 11 1 -0.13 0.00 0.00 0.53 -0.02 -0.01 0.15 -0.01 0.00 12 1 0.04 -0.12 0.01 -0.17 0.49 -0.02 -0.06 0.16 -0.01 13 1 -0.05 0.00 0.00 -0.29 -0.01 0.00 0.51 0.01 0.00 14 1 0.01 0.02 -0.03 0.08 0.11 -0.19 -0.15 -0.20 0.36 15 1 0.01 0.02 0.03 0.07 0.09 0.17 -0.14 -0.18 -0.33 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 -- 3094.7138 3146.8384 3182.0659 Red. masses -- 1.0329 1.1151 1.1084 Frc consts -- 5.8286 6.5062 6.6127 IR Inten -- 1.2515 4.2633 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 2 1 -0.16 0.49 0.03 0.00 -0.02 0.00 -0.05 0.16 0.01 3 1 -0.13 -0.17 -0.35 0.00 -0.01 -0.01 0.01 0.00 0.02 4 1 -0.15 -0.26 0.38 -0.01 -0.02 0.03 0.05 0.08 -0.13 5 6 -0.01 -0.01 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.06 0.02 0.01 7 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.06 0.03 -0.03 8 1 -0.03 0.07 0.00 -0.31 0.73 0.05 0.00 0.00 0.00 9 1 0.12 0.00 0.01 -0.59 -0.01 -0.04 0.00 0.00 0.00 10 1 -0.06 -0.08 0.14 0.00 0.00 0.00 0.06 0.09 -0.14 11 1 0.19 -0.01 0.00 0.05 0.00 0.00 0.49 -0.02 -0.01 12 1 -0.06 0.17 -0.01 0.01 -0.04 0.00 0.10 -0.32 0.02 13 1 0.30 0.01 0.00 0.02 0.00 0.00 -0.51 -0.01 0.00 14 1 -0.08 -0.11 0.20 0.01 0.02 -0.03 -0.17 -0.23 0.43 15 1 -0.08 -0.10 -0.19 0.00 0.00 0.01 -0.03 -0.05 -0.11 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 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4662 3186.2976 3189.6967 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6236 6.6316 6.6432 IR Inten -- 1.1105 0.5201 0.8767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.05 0.02 0.00 -0.07 0.03 2 1 0.03 -0.09 -0.01 -0.12 0.38 0.03 -0.18 0.54 0.04 3 1 -0.01 -0.01 -0.02 0.01 0.01 0.04 0.03 0.03 0.08 4 1 -0.04 -0.06 0.09 0.12 0.19 -0.30 0.17 0.27 -0.42 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.06 0.02 0.05 0.03 -0.04 -0.01 -0.04 0.03 7 6 0.05 0.02 -0.02 0.02 0.01 -0.01 -0.02 -0.01 0.01 8 1 -0.02 0.05 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 9 1 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 10 1 0.10 0.10 -0.19 -0.23 -0.30 0.52 0.16 0.20 -0.36 11 1 -0.42 0.00 0.01 -0.45 0.02 0.00 0.10 -0.01 0.00 12 1 -0.21 0.61 -0.02 0.05 -0.12 0.00 -0.11 0.30 -0.01 13 1 -0.40 -0.01 0.00 -0.16 0.00 0.00 0.20 0.01 0.00 14 1 -0.12 -0.17 0.32 -0.05 -0.07 0.12 0.05 0.08 -0.14 15 1 -0.03 -0.04 -0.08 -0.01 -0.02 -0.03 0.03 0.04 0.08 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 -- 3198.9884 3206.2426 3824.6305 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6818 6.7127 9.2028 IR Inten -- 0.1522 0.3619 105.1124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.03 -0.09 0.00 0.00 0.00 2 1 0.03 -0.09 0.00 -0.08 0.25 0.00 0.00 0.00 0.00 3 1 -0.06 -0.09 -0.18 0.26 0.35 0.71 0.00 0.00 0.00 4 1 0.02 0.04 -0.06 -0.13 -0.23 0.32 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 -0.09 -0.01 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.24 0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 14 1 -0.16 -0.21 0.37 -0.04 -0.06 0.10 0.00 0.00 0.00 15 1 0.29 0.37 0.67 0.07 0.09 0.16 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 0.04 -0.03 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.71 0.54 0.45 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 396.39562 673.33985 674.99532 X -0.03336 0.19980 0.97927 Y -0.03977 0.97877 -0.20106 Z 0.99865 0.04566 0.02470 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55288 2.68028 2.67371 Zero-point vibrational energy 443293.3 (Joules/Mol) 105.94963 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.10 308.28 367.54 385.95 413.22 (Kelvin) 491.35 511.27 564.51 624.03 645.86 793.88 1059.66 1206.42 1340.43 1413.48 1486.09 1547.12 1614.85 1629.88 1703.39 1754.14 1835.61 1854.84 1912.74 2010.45 2061.76 2079.11 2089.18 2138.39 2152.38 2160.14 2163.36 2177.82 2188.97 2201.59 2216.33 4423.34 4439.16 4443.83 4452.60 4527.59 4578.28 4581.73 4584.37 4589.26 4602.63 4613.06 5502.78 Zero-point correction= 0.168841 (Hartree/Particle) Thermal correction to Energy= 0.176530 Thermal correction to Enthalpy= 0.177474 Thermal correction to Gibbs Free Energy= 0.138231 Sum of electronic and zero-point Energies= -289.225866 Sum of electronic and thermal Energies= -289.218178 Sum of electronic and thermal Enthalpies= -289.217233 Sum of electronic and thermal Free Energies= -289.256476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.774 28.603 82.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.997 22.642 16.495 Vibration 1 0.612 1.922 2.925 Vibration 2 0.644 1.819 2.007 Vibration 3 0.666 1.754 1.693 Vibration 4 0.673 1.732 1.607 Vibration 5 0.684 1.697 1.490 Vibration 6 0.721 1.593 1.205 Vibration 7 0.731 1.564 1.142 Vibration 8 0.760 1.487 0.991 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.363 0.799 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.261891D-63 -63.581879 -146.402686 Total V=0 0.120129D+15 14.079647 32.419586 Vib (Bot) 0.512813D-76 -76.290041 -175.664311 Vib (Bot) 1 0.155057D+01 0.190490 0.438620 Vib (Bot) 2 0.925380D+00 -0.033680 -0.077551 Vib (Bot) 3 0.762025D+00 -0.118031 -0.271776 Vib (Bot) 4 0.721102D+00 -0.142003 -0.326975 Vib (Bot) 5 0.666864D+00 -0.175963 -0.405170 Vib (Bot) 6 0.543210D+00 -0.265032 -0.610260 Vib (Bot) 7 0.517397D+00 -0.286176 -0.658944 Vib (Bot) 8 0.456802D+00 -0.340272 -0.783504 Vib (Bot) 9 0.400555D+00 -0.397338 -0.914905 Vib (Bot) 10 0.382366D+00 -0.417521 -0.961377 Vib (Bot) 11 0.283928D+00 -0.546791 -1.259033 Vib (V=0) 0.235226D+02 1.371485 3.157961 Vib (V=0) 1 0.212919D+01 0.328214 0.755741 Vib (V=0) 2 0.155182D+01 0.190842 0.439429 Vib (V=0) 3 0.141142D+01 0.149655 0.344594 Vib (V=0) 4 0.137749D+01 0.139088 0.320263 Vib (V=0) 5 0.133349D+01 0.124990 0.287800 Vib (V=0) 6 0.123829D+01 0.092823 0.213734 Vib (V=0) 7 0.121951D+01 0.086187 0.198452 Vib (V=0) 8 0.117725D+01 0.070869 0.163182 Vib (V=0) 9 0.114066D+01 0.057156 0.131606 Vib (V=0) 10 0.112945D+01 0.052866 0.121728 Vib (V=0) 11 0.107499D+01 0.031405 0.072313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931255 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001939 0.000000548 -0.000001194 2 1 0.000000189 -0.000000336 -0.000000488 3 1 0.000000547 -0.000000480 -0.000000278 4 1 -0.000000215 -0.000000183 -0.000000093 5 6 0.000000504 0.000001384 0.000000389 6 6 -0.000001916 -0.000000942 -0.000001248 7 6 -0.000001133 0.000000090 0.000000618 8 1 -0.000000086 -0.000000682 -0.000000065 9 1 -0.000000061 -0.000000602 0.000000496 10 1 -0.000000243 0.000000710 -0.000000099 11 1 0.000000201 0.000000513 0.000000577 12 1 -0.000000178 0.000000660 0.000000092 13 1 0.000000725 0.000000244 0.000000547 14 1 0.000000005 0.000000526 0.000000023 15 1 0.000000257 -0.000000158 0.000000074 16 7 0.000002316 -0.000000084 0.000000601 17 8 -0.000000236 -0.000000369 0.000000223 18 1 0.000001261 -0.000000840 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000733 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 0.00273 0.00290 0.00329 0.00576 Eigenvalues --- 0.01021 0.01060 0.01630 0.01671 0.01739 Eigenvalues --- 0.04721 0.05462 0.06018 0.06271 0.06376 Eigenvalues --- 0.06512 0.06746 0.06813 0.07740 0.07888 Eigenvalues --- 0.10824 0.11008 0.11113 0.11236 0.11614 Eigenvalues --- 0.12583 0.13416 0.16540 0.19482 0.19822 Eigenvalues --- 0.21602 0.25282 0.41595 0.42441 0.44414 Eigenvalues --- 0.50175 0.62232 0.67049 0.68254 0.77017 Eigenvalues --- 0.78044 0.82662 0.87216 0.90534 0.92429 Eigenvalues --- 0.93060 0.96061 1.12672 Angle between quadratic step and forces= 82.33 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000002 -0.000001 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.48054 0.00000 0.00000 0.00000 0.00000 -5.48054 Y1 -0.23350 0.00000 0.00000 -0.00001 -0.00001 -0.23350 Z1 -0.01396 0.00000 0.00000 -0.00001 -0.00001 -0.01397 X2 -6.14202 0.00000 0.00000 0.00000 0.00000 -6.14202 Y2 1.71440 0.00000 0.00000 0.00000 0.00000 1.71440 Z2 0.10877 0.00000 0.00000 -0.00005 -0.00005 0.10873 X3 -6.12380 0.00000 0.00000 0.00002 0.00002 -6.12379 Y3 -1.08730 0.00000 0.00000 -0.00004 -0.00004 -1.08734 Z3 -1.77183 0.00000 0.00000 0.00000 0.00000 -1.77183 X4 -6.15214 0.00000 0.00000 0.00000 0.00000 -6.15214 Y4 -1.31025 0.00000 0.00000 0.00002 0.00002 -1.31023 Z4 1.60860 0.00000 0.00000 0.00001 0.00001 1.60861 X5 -1.67042 0.00000 0.00000 0.00001 0.00000 -1.67042 Y5 1.16553 0.00000 0.00000 0.00000 0.00000 1.16553 Z5 -2.39057 0.00000 0.00000 0.00000 0.00000 -2.39057 X6 -1.66098 0.00000 0.00000 0.00000 0.00000 -1.66098 Y6 1.13405 0.00000 0.00000 0.00000 0.00000 1.13405 Z6 2.29492 0.00000 0.00000 0.00000 0.00000 2.29491 X7 -1.67863 0.00000 0.00000 0.00001 0.00001 -1.67862 Y7 -2.91696 0.00000 0.00000 0.00000 0.00000 -2.91696 Z7 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 X8 -2.45461 0.00000 0.00000 0.00003 0.00002 -2.45459 Y8 3.07033 0.00000 0.00000 0.00001 0.00001 3.07034 Z8 -2.24278 0.00000 0.00000 0.00002 0.00002 -2.24276 X9 0.39014 0.00000 0.00000 0.00001 0.00000 0.39014 Y9 1.22268 0.00000 0.00000 -0.00003 -0.00003 1.22265 Z9 -2.22932 0.00000 0.00000 -0.00001 -0.00001 -2.22933 X10 -2.38687 0.00000 0.00000 -0.00001 -0.00001 -2.38688 Y10 0.20347 0.00000 0.00000 0.00001 0.00001 0.20348 Z10 3.98350 0.00000 0.00000 0.00000 0.00000 3.98350 X11 0.39960 0.00000 0.00000 0.00000 0.00000 0.39960 Y11 1.08033 0.00000 0.00000 0.00000 0.00000 1.08033 Z11 2.30066 0.00000 0.00000 0.00002 0.00001 2.30068 X12 -2.31819 0.00000 0.00000 0.00001 0.00001 -2.31818 Y12 3.08683 0.00000 0.00000 0.00000 0.00001 3.08684 Z12 2.24113 0.00000 0.00000 -0.00001 -0.00001 2.24112 X13 0.38345 0.00000 0.00000 0.00001 0.00001 0.38345 Y13 -2.90058 0.00000 0.00000 0.00000 0.00000 -2.90057 Z13 -0.01293 0.00000 0.00000 0.00003 0.00003 -0.01291 X14 -2.36257 0.00000 0.00000 -0.00001 -0.00001 -2.36258 Y14 -3.87396 0.00000 0.00000 0.00000 0.00000 -3.87396 Z14 1.68198 0.00000 0.00000 -0.00001 0.00000 1.68198 X15 -2.39806 0.00000 0.00000 0.00002 0.00002 -2.39804 Y15 -3.86429 0.00000 0.00000 0.00000 0.00000 -3.86429 Z15 -1.68824 0.00000 0.00000 -0.00001 -0.00001 -1.68824 X16 -2.62855 0.00000 0.00000 0.00001 0.00001 -2.62855 Y16 -0.23754 0.00000 0.00000 0.00000 0.00000 -0.23754 Z16 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 X17 -2.55687 0.00000 0.00000 -0.00003 -0.00003 -2.55690 Y17 0.01128 0.00000 0.00000 0.00002 0.00002 0.01130 Z17 -4.54004 0.00000 0.00000 0.00001 0.00001 -4.54003 X18 -1.25315 0.00000 0.00000 -0.00004 -0.00005 -1.25319 Y18 -0.97663 0.00000 0.00000 0.00001 0.00001 -0.97662 Z18 -5.35364 0.00000 0.00000 -0.00001 -0.00001 -5.35365 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 Sun Mar 2 17:51:42 2014.