Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63998/Gau-9015.inp -scrdir=/home/scan-user-1/run/63998/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729257.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- N(CH3)3(CH2CN) freq ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.83188 -2.45248 1.20014 H 1.92206 -2.46013 1.18047 H 0.46002 -1.42763 1.17902 H 0.47262 -2.9598 2.09511 C -1.20337 -3.18887 0.00899 H -1.55351 -2.15618 0.0045 H -1.57094 -3.71662 -0.87062 H -1.53394 -3.69292 0.91682 C 0.8174 -4.61783 0.00948 H 0.4432 -5.14043 -0.87042 H 1.90775 -4.60415 0.00607 H 0.45161 -5.09793 0.91682 C 0.81958 -2.47147 -1.25682 H 0.46195 -1.43889 -1.21485 H 1.91236 -2.46652 -1.21659 N 0.31042 -3.1915 -0.01096 C 0.35918 -3.11911 -2.48152 N -0.01782 -3.64956 -3.44131 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 0.831878 -2.452480 1.200138 2 1 0 1.922064 -2.460127 1.180468 3 1 0 0.460015 -1.427632 1.179016 4 1 0 0.472615 -2.959804 2.095107 5 6 0 -1.203371 -3.188867 0.008987 6 1 0 -1.553509 -2.156181 0.004497 7 1 0 -1.570939 -3.716617 -0.870621 8 1 0 -1.533942 -3.692916 0.916819 9 6 0 0.817396 -4.617829 0.009483 10 1 0 0.443201 -5.140430 -0.870424 11 1 0 1.907747 -4.604153 0.006069 12 1 0 0.451614 -5.097932 0.916819 13 6 0 0.819583 -2.471471 -1.256816 14 1 0 0.461945 -1.438892 -1.214851 15 1 0 1.912359 -2.466523 -1.216590 16 7 0 0.310421 -3.191500 -0.010963 17 6 0 0.359175 -3.119114 -2.481523 18 7 0 -0.017822 -3.649564 -3.441313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090390 0.000000 3 H 1.090432 1.789870 0.000000 4 H 1.089687 1.785257 1.785198 0.000000 5 C 2.470495 3.416398 2.690310 2.685758 0.000000 6 H 2.684664 3.681698 2.442244 3.020205 1.090439 7 H 3.414618 4.241085 3.683102 3.680275 1.089650 8 H 2.686272 3.678758 3.029212 2.439690 1.089725 9 C 2.471155 2.692058 3.416560 2.686587 2.474961 10 H 3.415168 3.684728 4.240915 3.681083 2.700585 11 H 2.685701 2.444640 3.682665 3.021186 3.417908 12 H 2.687617 3.031460 3.679663 2.441392 2.684709 13 C 2.457058 2.675060 2.674353 3.405032 2.491838 14 H 2.645068 2.985368 2.393894 3.642679 2.708038 15 H 2.647303 2.397086 2.987897 3.644657 3.425141 16 N 1.511567 2.133497 2.132993 2.124975 1.513926 17 C 3.771270 4.035723 4.033711 4.580807 2.940928 18 N 4.868066 5.151580 5.149053 5.600736 3.677273 6 7 8 9 10 6 H 0.000000 7 H 1.789161 0.000000 8 H 1.787252 1.787980 0.000000 9 C 3.417737 2.700169 2.684681 0.000000 10 H 3.695684 2.466577 3.032924 1.089665 0.000000 11 H 4.239441 3.695614 3.674921 1.090442 1.789058 12 H 3.675153 3.032110 2.432386 1.089750 1.787768 13 C 2.705898 2.722890 3.428658 2.492062 2.722922 14 H 2.462391 3.072319 3.688930 3.425052 3.717575 15 H 3.687764 3.716960 4.234674 2.707456 3.070511 16 N 2.132219 2.134075 2.124588 1.513888 2.134158 17 C 3.281142 2.584058 3.932158 2.942996 2.586198 18 N 4.057356 3.004185 4.614522 3.680098 3.007440 11 12 13 14 15 11 H 0.000000 12 H 1.787066 0.000000 13 C 2.706901 3.429051 0.000000 14 H 3.687800 4.234702 1.093565 0.000000 15 H 2.462596 3.689109 1.093527 1.777563 0.000000 16 N 2.132447 2.124899 1.526380 2.131652 2.131979 17 C 3.285046 3.933573 1.459906 2.106695 2.106730 18 N 4.062450 4.616433 2.619385 3.174016 3.174047 16 17 18 16 N 0.000000 17 C 2.472101 0.000000 18 N 3.476330 1.159612 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): 4.4764880 1.7564458 1.7396969 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9072425048 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286519. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393767007 A.U. after 14 cycles Convg = 0.4295D-08 -V/T = 2.0099 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=83778874. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.02D+01 3.65D+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= 1.20D+01 1.23D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 5.64D-02 3.86D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 7.80D-05 1.07D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.48D-08 5.02D-05. 18 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.64D-11 1.96D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.65D-14 6.28D-08. Inverted reduced A of dimension 291 with in-core refinement. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51515 -10.47139 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97238 Alpha occ. eigenvalues -- -0.94007 -0.93740 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66919 -0.65223 -0.61724 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59178 -0.59115 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12382 -0.08298 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04147 -0.03693 -0.03556 Alpha virt. eigenvalues -- -0.02098 -0.02024 -0.01671 0.00410 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17192 0.27893 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29389 0.34991 0.36064 Alpha virt. eigenvalues -- 0.39366 0.41887 0.44264 0.47142 0.49045 Alpha virt. eigenvalues -- 0.51999 0.52644 0.54754 0.57854 0.58820 Alpha virt. eigenvalues -- 0.60940 0.61913 0.63649 0.64203 0.66894 Alpha virt. eigenvalues -- 0.68197 0.68243 0.69548 0.71478 0.72654 Alpha virt. eigenvalues -- 0.73283 0.74515 0.77623 0.77824 0.80150 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09790 Alpha virt. eigenvalues -- 1.24654 1.25276 1.26104 1.26322 1.29065 Alpha virt. eigenvalues -- 1.30692 1.34488 1.37103 1.45173 1.52361 Alpha virt. eigenvalues -- 1.55029 1.60009 1.60939 1.61386 1.63373 Alpha virt. eigenvalues -- 1.65761 1.66707 1.68706 1.68962 1.76400 Alpha virt. eigenvalues -- 1.77189 1.81552 1.82010 1.82643 1.83823 Alpha virt. eigenvalues -- 1.86022 1.86799 1.89066 1.89085 1.90512 Alpha virt. eigenvalues -- 1.90872 1.92022 1.94659 1.97166 2.07532 Alpha virt. eigenvalues -- 2.10275 2.11234 2.16828 2.20423 2.21353 Alpha virt. eigenvalues -- 2.31456 2.38780 2.40798 2.43291 2.43644 Alpha virt. eigenvalues -- 2.45525 2.46546 2.47907 2.49420 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65555 2.67037 2.67449 2.71157 Alpha virt. eigenvalues -- 2.71240 2.73174 2.76834 2.80021 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03125 3.03360 3.15006 3.19415 Alpha virt. eigenvalues -- 3.20222 3.21976 3.22344 3.23271 3.29888 Alpha virt. eigenvalues -- 3.31090 3.90478 3.97327 4.09729 4.30691 Alpha virt. eigenvalues -- 4.32287 4.33550 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926323 0.389351 0.389357 0.391931 -0.043539 -0.002732 2 H 0.389351 0.495916 -0.023101 -0.022239 0.003738 0.000011 3 H 0.389357 -0.023101 0.496034 -0.022245 -0.002942 0.003115 4 H 0.391931 -0.022239 -0.022245 0.488257 -0.003014 -0.000379 5 C -0.043539 0.003738 -0.002942 -0.003014 4.953261 0.388605 6 H -0.002732 0.000011 0.003115 -0.000379 0.388605 0.497777 7 H 0.003517 -0.000174 0.000026 -0.000007 0.387881 -0.021627 8 H -0.002942 0.000032 -0.000406 0.002969 0.389949 -0.022758 9 C -0.043454 -0.002928 0.003737 -0.003000 -0.044209 0.003664 10 H 0.003514 0.000025 -0.000174 -0.000007 -0.002690 0.000029 11 H -0.002721 0.003104 0.000011 -0.000379 0.003663 -0.000188 12 H -0.002939 -0.000403 0.000032 0.002962 -0.003282 0.000030 13 C -0.045910 -0.003083 -0.003117 0.003616 -0.042366 -0.001293 14 H -0.002249 -0.000473 0.003468 -0.000017 -0.002926 0.003122 15 H -0.002248 0.003446 -0.000469 -0.000018 0.003579 0.000016 16 N 0.234992 -0.028720 -0.028745 -0.028047 0.229757 -0.029783 17 C 0.004183 0.000127 0.000125 -0.000216 -0.005734 -0.001214 18 N -0.000043 0.000001 0.000001 0.000000 -0.001592 -0.000020 7 8 9 10 11 12 1 C 0.003517 -0.002942 -0.043454 0.003514 -0.002721 -0.002939 2 H -0.000174 0.000032 -0.002928 0.000025 0.003104 -0.000403 3 H 0.000026 -0.000406 0.003737 -0.000174 0.000011 0.000032 4 H -0.000007 0.002969 -0.003000 -0.000007 -0.000379 0.002962 5 C 0.387881 0.389949 -0.044209 -0.002690 0.003663 -0.003282 6 H -0.021627 -0.022758 0.003664 0.000029 -0.000188 0.000030 7 H 0.469150 -0.020524 -0.002677 0.002662 0.000029 -0.000365 8 H -0.020524 0.490797 -0.003285 -0.000364 0.000030 0.003274 9 C -0.002677 -0.003285 4.953174 0.387889 0.388591 0.389958 10 H 0.002662 -0.000364 0.387889 0.469200 -0.021634 -0.020542 11 H 0.000029 0.000030 0.388591 -0.021634 0.497731 -0.022762 12 H -0.000365 0.003274 0.389958 -0.020542 -0.022762 0.490719 13 C -0.006139 0.003880 -0.042334 -0.006116 -0.001318 0.003875 14 H -0.000255 -0.000047 0.003579 0.000103 0.000015 -0.000144 15 H 0.000103 -0.000144 -0.002916 -0.000259 0.003124 -0.000046 16 N -0.028002 -0.028169 0.229823 -0.027990 -0.029751 -0.028141 17 C 0.009703 0.000178 -0.005721 0.009668 -0.001196 0.000175 18 N 0.002236 0.000025 -0.001575 0.002218 -0.000019 0.000025 13 14 15 16 17 18 1 C -0.045910 -0.002249 -0.002248 0.234992 0.004183 -0.000043 2 H -0.003083 -0.000473 0.003446 -0.028720 0.000127 0.000001 3 H -0.003117 0.003468 -0.000469 -0.028745 0.000125 0.000001 4 H 0.003616 -0.000017 -0.000018 -0.028047 -0.000216 0.000000 5 C -0.042366 -0.002926 0.003579 0.229757 -0.005734 -0.001592 6 H -0.001293 0.003122 0.000016 -0.029783 -0.001214 -0.000020 7 H -0.006139 -0.000255 0.000103 -0.028002 0.009703 0.002236 8 H 0.003880 -0.000047 -0.000144 -0.028169 0.000178 0.000025 9 C -0.042334 0.003579 -0.002916 0.229823 -0.005721 -0.001575 10 H -0.006116 0.000103 -0.000259 -0.027990 0.009668 0.002218 11 H -0.001318 0.000015 0.003124 -0.029751 -0.001196 -0.000019 12 H 0.003875 -0.000144 -0.000046 -0.028141 0.000175 0.000025 13 C 5.056493 0.386265 0.386218 0.221288 0.258803 -0.080169 14 H 0.386265 0.471732 -0.020929 -0.031044 -0.029290 -0.000375 15 H 0.386218 -0.020929 0.471623 -0.031010 -0.029231 -0.000372 16 N 0.221288 -0.031044 -0.031010 6.853212 -0.037557 -0.001098 17 C 0.258803 -0.029290 -0.029231 -0.037557 4.680768 0.792306 18 N -0.080169 -0.000375 -0.000372 -0.001098 0.792306 6.682910 Mulliken atomic charges: 1 1 C -0.194393 2 H 0.185370 3 H 0.185292 4 H 0.189834 5 C -0.208138 6 H 0.183624 7 H 0.204463 8 H 0.187503 9 C -0.208317 10 H 0.204467 11 H 0.183668 12 H 0.187574 13 C -0.088592 14 H 0.219465 15 H 0.219535 16 N -0.411017 17 C 0.354123 18 N -0.394461 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366102 5 C 0.367453 9 C 0.367392 13 C 0.350408 16 N -0.411017 17 C 0.354123 18 N -0.394461 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.196351 2 H 0.054147 3 H 0.054048 4 H 0.057180 5 C 0.163433 6 H 0.053196 7 H 0.072462 8 H 0.059285 9 C 0.163460 10 H 0.072432 11 H 0.053178 12 H 0.059343 13 C 0.364660 14 H 0.057171 15 H 0.057251 16 N -0.362116 17 C -0.058181 18 N -0.117300 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.361726 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.348375 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.348413 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.479082 14 H 0.000000 15 H 0.000000 16 N -0.362116 17 C -0.058181 18 N -0.117300 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 2939.6788 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2894 Y= -14.2051 Z= 2.2746 Tot= 14.5671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5829 YY= 7.2980 ZZ= -45.6453 XY= -6.8428 XZ= -1.5529 YZ= -10.4289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6062 YY= 31.2747 ZZ= -21.6685 XY= -6.8428 XZ= -1.5529 YZ= -10.4289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9059 YYY= 214.5191 ZZZ= 132.4701 XYY= 12.3379 XXY= 109.9068 XXZ= 28.4611 XZZ= -4.8302 YZZ= 158.7388 YYZ= 73.4531 XYZ= 4.5769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2893 YYYY= -2019.5478 ZZZZ= -895.7330 XXXY= 89.4747 XXXZ= 8.1740 YYYX= 11.3092 YYYZ= -485.0541 ZZZX= -1.2982 ZZZY= -481.9855 XXYY= -425.6107 XXZZ= -155.6612 YYZZ= -704.9873 XXYZ= -99.7147 YYXZ= -10.7259 ZZXY= 19.8865 N-N= 3.159072425048D+02 E-N=-1.330073411193D+03 KE= 3.033944247774D+02 Exact polarizability: 53.457 1.581 54.558 3.426 4.810 69.293 Approx polarizability: 75.947 5.051 79.468 8.629 12.136 99.336 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 --- -4.1918 -0.0003 0.0005 0.0007 6.2330 14.0866 Low frequencies --- 91.1099 153.8131 210.7761 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 -- 91.0986 153.8131 210.7747 Red. masses -- 3.0856 5.3836 1.0646 Frc consts -- 0.0151 0.0750 0.0279 IR Inten -- 6.2160 8.5352 0.3307 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.00 0.07 0.10 -0.07 0.02 -0.01 0.00 2 1 0.10 -0.19 -0.05 0.07 0.11 -0.17 0.02 0.32 -0.22 3 1 0.21 -0.03 0.05 0.07 0.10 -0.16 -0.29 -0.12 0.22 4 1 0.08 -0.06 0.00 0.16 0.21 0.03 0.36 -0.25 0.00 5 6 -0.04 0.06 0.15 -0.03 -0.05 0.20 0.00 0.02 0.02 6 1 -0.02 0.07 0.36 -0.04 -0.05 0.12 0.00 0.02 -0.25 7 1 -0.13 0.22 0.09 -0.10 -0.14 0.28 -0.02 -0.21 0.16 8 1 0.03 -0.09 0.09 0.05 0.04 0.27 0.00 0.26 0.16 9 6 -0.07 0.02 -0.15 -0.04 -0.04 0.20 -0.02 0.00 -0.02 10 1 -0.25 0.06 -0.09 -0.12 -0.14 0.29 0.21 0.09 -0.18 11 1 -0.07 -0.01 -0.36 -0.04 -0.05 0.10 -0.02 -0.01 0.28 12 1 0.09 0.00 -0.09 0.04 0.07 0.28 -0.27 -0.10 -0.17 13 6 -0.16 0.11 0.00 -0.10 -0.14 -0.02 -0.01 0.01 0.00 14 1 -0.35 0.04 -0.02 -0.09 -0.14 -0.05 0.01 0.01 0.02 15 1 -0.16 0.32 0.02 -0.10 -0.14 -0.05 -0.01 -0.02 -0.02 16 7 -0.04 0.03 0.00 -0.03 -0.04 0.06 0.00 0.00 0.00 17 6 0.02 -0.01 0.00 -0.06 -0.09 -0.07 -0.02 0.01 0.00 18 7 0.21 -0.15 0.00 0.17 0.24 -0.34 0.03 -0.02 0.00 4 5 6 A A A Frequencies -- 281.5002 291.8438 327.0243 Red. masses -- 1.0487 1.0460 2.9613 Frc consts -- 0.0490 0.0525 0.1866 IR Inten -- 0.0967 0.0770 0.7242 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.01 0.01 -0.09 -0.12 0.18 2 1 0.02 -0.37 0.21 0.00 0.10 -0.04 -0.08 -0.10 0.31 3 1 0.35 0.11 -0.19 -0.09 -0.02 0.06 -0.11 -0.13 0.33 4 1 -0.31 0.22 0.00 0.08 -0.05 0.00 -0.18 -0.30 0.04 5 6 0.01 -0.01 0.01 0.00 0.02 0.01 0.03 0.17 -0.02 6 1 0.00 -0.01 -0.14 0.02 0.02 0.50 0.16 0.22 -0.12 7 1 0.00 -0.13 0.09 -0.01 0.42 -0.22 -0.01 0.16 0.01 8 1 0.01 0.13 0.09 0.00 -0.40 -0.22 -0.08 0.29 0.01 9 6 0.02 0.00 0.00 0.01 0.01 0.02 0.15 0.08 -0.02 10 1 0.32 0.10 -0.19 0.26 0.08 -0.13 0.14 0.04 0.01 11 1 0.02 0.02 0.37 0.01 0.02 0.33 0.15 0.23 -0.14 12 1 -0.28 -0.11 -0.18 -0.24 -0.08 -0.13 0.31 0.03 0.01 13 6 -0.03 0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.05 -0.04 14 1 -0.07 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.04 -0.12 15 1 -0.03 0.05 -0.02 0.00 -0.03 -0.02 -0.03 -0.06 -0.12 16 7 0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.03 0.03 17 6 -0.03 0.01 0.00 -0.01 -0.03 -0.01 -0.11 -0.15 0.00 18 7 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 351.9522 376.4502 416.2705 Red. masses -- 2.8265 2.6744 3.5645 Frc consts -- 0.2063 0.2233 0.3639 IR Inten -- 0.0329 0.0421 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.09 0.00 0.06 -0.04 0.00 0.09 0.13 -0.03 2 1 -0.12 0.12 0.12 0.06 -0.04 -0.09 0.09 0.13 -0.15 3 1 -0.16 0.08 -0.12 0.06 -0.04 0.09 0.10 0.13 -0.17 4 1 -0.22 0.15 0.00 0.14 -0.10 0.00 0.18 0.28 0.09 5 6 -0.03 -0.01 0.20 -0.01 0.01 -0.05 -0.01 0.00 -0.16 6 1 -0.05 -0.02 0.19 -0.01 0.01 -0.13 0.00 0.00 -0.23 7 1 -0.17 -0.08 0.30 0.03 -0.04 -0.04 0.19 0.03 -0.26 8 1 0.16 0.06 0.30 -0.06 0.07 -0.04 -0.21 -0.03 -0.25 9 6 0.00 0.03 -0.20 -0.01 0.01 0.05 0.00 -0.01 -0.16 10 1 0.01 0.19 -0.30 0.05 -0.02 0.04 -0.04 0.18 -0.26 11 1 0.00 0.05 -0.20 -0.01 0.01 0.12 0.00 -0.01 -0.23 12 1 0.01 -0.16 -0.29 -0.07 0.04 0.04 0.04 -0.21 -0.25 13 6 0.11 -0.08 0.00 -0.08 0.06 0.00 -0.06 -0.08 0.13 14 1 0.19 -0.04 -0.13 -0.57 -0.10 -0.18 -0.06 -0.07 0.04 15 1 0.10 -0.17 0.13 -0.10 0.57 0.18 -0.05 -0.07 0.04 16 7 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.08 17 6 0.16 -0.11 0.00 0.25 -0.18 0.00 -0.13 -0.18 0.24 18 7 -0.06 0.04 0.00 -0.13 0.09 0.00 0.06 0.09 0.02 10 11 12 A A A Frequencies -- 434.0896 440.7469 571.0356 Red. masses -- 2.6411 2.3023 4.1045 Frc consts -- 0.2932 0.2635 0.7886 IR Inten -- 0.9309 0.0541 1.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.16 0.12 -0.08 0.02 0.10 0.14 0.20 2 1 0.00 -0.07 -0.28 0.12 -0.27 -0.15 0.10 0.13 0.08 3 1 0.04 -0.03 -0.22 0.30 -0.01 0.22 0.10 0.14 0.08 4 1 0.09 0.07 -0.06 0.19 -0.15 0.01 0.17 0.25 0.29 5 6 -0.14 0.13 0.02 -0.14 -0.10 -0.02 -0.07 0.01 -0.05 6 1 0.11 0.22 0.04 -0.33 -0.16 -0.03 0.00 0.04 -0.18 7 1 -0.29 0.23 0.02 -0.01 -0.18 -0.02 0.13 0.03 -0.15 8 1 -0.21 0.21 0.04 -0.06 -0.17 -0.02 -0.36 0.04 -0.13 9 6 0.18 -0.03 0.02 -0.01 0.18 0.01 0.03 -0.06 -0.05 10 1 0.35 -0.17 0.03 0.07 0.12 0.01 -0.01 0.14 -0.15 11 1 0.17 0.29 0.04 -0.01 0.30 0.01 0.03 0.01 -0.17 12 1 0.30 -0.08 0.05 0.06 0.14 0.01 0.15 -0.33 -0.13 13 6 -0.02 -0.05 0.07 0.07 -0.04 -0.01 -0.06 -0.08 0.03 14 1 0.03 -0.04 0.13 0.34 0.06 -0.10 -0.04 -0.08 0.12 15 1 -0.03 -0.10 0.15 0.07 -0.33 0.06 -0.07 -0.06 0.12 16 7 -0.11 -0.11 -0.03 -0.11 0.10 0.01 -0.04 -0.05 0.20 17 6 0.05 0.06 0.02 0.02 -0.03 0.00 0.11 0.15 -0.27 18 7 0.01 0.01 0.07 0.00 0.00 -0.01 -0.07 -0.11 -0.07 13 14 15 A A A Frequencies -- 745.8147 895.1989 910.9877 Red. masses -- 4.2038 3.2340 2.6703 Frc consts -- 1.3777 1.5269 1.3057 IR Inten -- 0.2566 27.9626 19.4437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.12 -0.08 -0.12 -0.12 -0.04 0.03 0.00 2 1 -0.06 -0.08 -0.12 -0.09 -0.07 -0.31 -0.05 -0.18 -0.21 3 1 -0.06 -0.08 -0.12 -0.03 -0.11 -0.31 0.16 0.10 0.21 4 1 -0.05 -0.07 -0.11 0.14 0.19 0.15 0.07 -0.05 0.00 5 6 0.28 0.00 0.00 0.05 -0.01 0.05 0.19 0.03 0.00 6 1 0.30 0.00 -0.04 0.13 0.01 -0.10 -0.05 -0.05 -0.02 7 1 0.29 0.03 -0.02 0.27 0.04 -0.07 0.24 -0.03 0.01 8 1 0.16 0.01 -0.04 -0.31 0.02 -0.06 0.17 -0.03 -0.04 9 6 -0.10 0.26 0.00 -0.03 0.05 0.05 0.04 -0.19 0.00 10 1 -0.07 0.29 -0.02 -0.06 0.28 -0.08 0.11 -0.22 -0.01 11 1 -0.10 0.28 -0.04 -0.03 0.13 -0.10 0.03 0.07 0.02 12 1 -0.04 0.16 -0.04 0.12 -0.29 -0.06 0.09 -0.15 0.04 13 6 -0.14 -0.20 0.17 0.15 0.20 -0.09 -0.12 0.09 0.00 14 1 -0.11 -0.20 0.24 0.07 0.17 -0.02 0.39 0.27 -0.14 15 1 -0.15 -0.17 0.24 0.14 0.14 -0.03 -0.12 -0.46 0.14 16 7 -0.02 -0.03 0.03 -0.04 -0.07 0.24 -0.17 0.12 0.00 17 6 0.05 0.08 -0.08 -0.04 -0.05 -0.01 0.05 -0.04 0.00 18 7 -0.02 -0.02 0.01 -0.02 -0.02 -0.06 -0.01 0.01 0.00 16 17 18 A A A Frequencies -- 962.9382 990.3963 1006.9507 Red. masses -- 2.8836 2.9495 1.5848 Frc consts -- 1.5754 1.7046 0.9468 IR Inten -- 14.3874 20.4966 2.1169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.17 0.02 0.02 0.06 -0.03 0.03 0.00 2 1 -0.03 -0.05 0.11 0.01 0.03 -0.09 -0.04 -0.16 -0.17 3 1 -0.03 -0.04 0.12 0.03 0.02 -0.09 0.13 0.09 0.18 4 1 -0.17 -0.25 -0.35 0.10 0.14 0.16 0.08 -0.07 -0.01 5 6 -0.10 0.05 0.03 0.02 -0.01 -0.04 0.05 0.04 -0.02 6 1 -0.39 -0.04 -0.06 0.08 0.01 0.10 -0.22 -0.05 0.08 7 1 0.28 -0.08 -0.05 -0.26 0.00 0.07 0.00 -0.09 0.07 8 1 -0.06 -0.10 -0.04 0.23 0.04 0.07 0.29 -0.06 0.01 9 6 0.09 -0.08 0.03 -0.02 0.01 -0.04 -0.02 -0.06 0.03 10 1 -0.17 0.24 -0.05 0.09 -0.24 0.07 0.09 0.03 -0.07 11 1 0.09 -0.40 -0.06 -0.02 0.09 0.10 -0.03 0.23 -0.08 12 1 -0.08 -0.09 -0.05 -0.03 0.23 0.07 0.16 -0.26 -0.01 13 6 -0.01 -0.02 0.17 0.11 0.15 0.26 0.13 -0.10 0.00 14 1 0.05 0.01 0.16 0.09 0.14 0.44 -0.41 -0.28 -0.07 15 1 -0.01 0.03 0.16 0.10 0.15 0.45 0.12 0.48 0.07 16 7 0.13 0.18 0.07 -0.03 -0.04 -0.09 -0.07 0.05 0.00 17 6 0.00 -0.01 -0.06 -0.06 -0.09 -0.06 -0.07 0.05 0.00 18 7 -0.03 -0.04 -0.06 -0.05 -0.08 -0.15 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1076.5079 1138.0028 1139.6700 Red. masses -- 1.1928 1.3211 1.3232 Frc consts -- 0.8144 1.0080 1.0126 IR Inten -- 0.0036 0.3871 0.8151 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.05 -0.03 0.03 -0.04 -0.08 0.04 2 1 0.07 0.27 0.28 -0.05 -0.04 -0.23 -0.05 0.06 -0.27 3 1 -0.23 -0.16 -0.27 0.07 0.01 -0.12 0.02 -0.07 -0.34 4 1 -0.15 0.10 -0.01 0.14 0.14 0.20 0.18 0.29 0.35 5 6 0.00 0.06 0.04 0.01 0.00 0.06 -0.02 0.06 -0.07 6 1 -0.37 -0.06 -0.09 0.02 0.00 -0.11 -0.31 -0.03 0.17 7 1 0.36 -0.10 -0.01 0.23 0.04 -0.06 -0.16 -0.15 0.11 8 1 -0.01 -0.15 -0.09 -0.25 -0.02 -0.05 0.48 -0.05 0.04 9 6 -0.06 -0.02 -0.03 0.06 0.00 -0.09 0.03 0.01 0.01 10 1 0.22 -0.30 0.01 -0.06 -0.29 0.13 -0.06 0.09 0.00 11 1 -0.07 0.38 0.08 0.06 -0.27 0.20 0.03 -0.12 -0.01 12 1 0.14 0.05 0.09 -0.21 0.50 0.06 -0.04 0.00 -0.02 13 6 0.00 0.00 0.00 0.03 -0.05 0.00 -0.05 -0.01 0.00 14 1 -0.01 0.00 0.01 -0.11 -0.09 -0.29 0.05 0.02 0.03 15 1 0.00 0.01 0.00 0.03 0.12 0.17 -0.04 -0.09 -0.25 16 7 0.00 0.00 0.00 -0.02 0.04 0.01 0.04 0.02 0.03 17 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 0.00 -0.01 18 7 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 1222.0069 1259.7560 1295.8979 Red. masses -- 1.2948 1.8151 1.9418 Frc consts -- 1.1392 1.6972 1.9213 IR Inten -- 0.0181 1.1516 0.2943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.02 0.03 0.04 0.04 0.05 -0.08 2 1 -0.09 -0.27 -0.25 0.02 -0.03 0.02 0.04 -0.09 0.27 3 1 0.22 0.17 0.25 -0.03 0.01 0.03 -0.10 0.01 0.27 4 1 0.16 -0.11 0.00 -0.02 -0.04 -0.02 -0.12 -0.17 -0.26 5 6 -0.02 0.03 0.04 0.03 0.10 0.05 0.01 0.04 -0.09 6 1 -0.13 -0.01 -0.08 -0.44 -0.06 -0.13 -0.16 -0.02 0.26 7 1 0.22 -0.03 -0.02 0.34 -0.12 0.05 -0.22 -0.18 0.13 8 1 -0.09 -0.09 -0.05 -0.01 -0.23 -0.15 0.36 0.03 0.03 9 6 -0.04 0.01 -0.04 0.08 0.06 0.05 0.03 0.03 -0.10 10 1 0.11 -0.21 0.02 -0.22 0.27 0.05 -0.09 -0.27 0.13 11 1 -0.04 0.14 0.08 0.09 -0.42 -0.13 0.04 -0.15 0.26 12 1 0.06 0.11 0.05 -0.21 -0.09 -0.15 -0.10 0.35 0.03 13 6 -0.01 0.01 0.00 0.02 0.02 -0.05 0.01 0.02 -0.05 14 1 0.02 -0.01 0.47 -0.04 -0.01 0.25 -0.05 -0.01 0.04 15 1 0.02 -0.01 -0.49 0.00 -0.04 0.22 0.01 -0.05 0.03 16 7 0.07 -0.05 0.00 -0.09 -0.13 -0.09 -0.06 -0.08 0.18 17 6 0.04 -0.02 0.00 -0.01 -0.02 0.02 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 -- 1333.5779 1396.0627 1451.5672 Red. masses -- 1.5004 1.3753 1.1422 Frc consts -- 1.5721 1.5792 1.4179 IR Inten -- 3.4047 7.7437 8.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.02 -0.03 -0.01 -0.01 -0.01 -0.02 2 1 0.05 0.18 0.08 -0.02 0.12 0.05 -0.01 0.04 0.14 3 1 -0.15 -0.11 -0.08 0.11 0.02 0.05 0.08 0.03 0.13 4 1 -0.19 0.13 0.00 0.09 0.13 0.13 0.11 0.08 0.08 5 6 0.04 -0.04 0.01 -0.01 -0.02 -0.01 0.05 0.01 0.00 6 1 0.10 -0.02 -0.01 0.01 -0.01 0.05 -0.27 -0.10 0.00 7 1 -0.09 0.12 -0.04 -0.07 0.03 -0.01 -0.27 0.02 0.12 8 1 -0.13 0.11 0.03 -0.03 0.07 0.03 -0.27 0.01 -0.11 9 6 0.05 -0.02 -0.01 -0.01 -0.01 -0.01 0.03 -0.08 0.01 10 1 -0.14 0.05 0.04 0.05 -0.06 -0.01 -0.21 0.40 -0.17 11 1 0.05 -0.08 0.01 -0.01 0.00 0.05 0.01 0.46 -0.03 12 1 -0.14 0.08 -0.03 0.08 -0.01 0.03 -0.22 0.39 0.14 13 6 0.04 -0.03 0.00 -0.02 -0.02 -0.15 0.00 0.00 0.00 14 1 -0.09 -0.10 0.57 -0.07 -0.08 0.66 0.02 0.01 -0.05 15 1 0.06 0.12 -0.58 -0.05 -0.09 0.64 0.00 0.00 0.02 16 7 -0.13 0.09 0.00 0.04 0.06 0.01 0.02 -0.03 -0.01 17 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.6465 1474.9314 1484.8806 Red. masses -- 1.1442 1.0921 1.0429 Frc consts -- 1.4265 1.3998 1.3548 IR Inten -- 8.4217 2.6847 0.3510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.06 0.02 0.02 0.01 -0.02 0.02 0.00 2 1 0.00 0.19 0.38 0.01 -0.27 -0.04 -0.01 -0.08 0.24 3 1 0.17 0.06 0.37 -0.26 -0.08 -0.04 0.06 0.03 -0.26 4 1 0.20 0.29 0.22 0.02 0.02 0.01 0.31 -0.23 0.00 5 6 -0.06 0.00 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.02 6 1 0.32 0.13 -0.04 0.08 0.03 -0.11 -0.14 -0.06 0.30 7 1 0.36 -0.05 -0.13 -0.01 0.02 -0.01 0.20 0.05 -0.14 8 1 0.35 -0.08 0.10 0.11 -0.10 -0.01 -0.06 0.37 0.18 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.02 10 1 -0.06 0.08 -0.02 0.03 -0.01 0.00 0.01 -0.21 0.14 11 1 0.01 0.08 -0.03 0.00 0.08 -0.12 0.01 0.17 -0.30 12 1 -0.09 0.06 0.00 -0.13 0.07 -0.01 -0.38 -0.07 -0.18 13 6 0.00 0.00 0.01 -0.04 -0.06 -0.03 0.00 0.00 0.00 14 1 0.03 0.01 -0.05 0.59 0.17 0.10 -0.01 -0.01 0.01 15 1 0.00 0.05 -0.07 -0.04 0.60 0.10 0.00 -0.01 -0.01 16 7 -0.03 -0.02 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 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 -- 1494.9732 1496.4795 1502.1998 Red. masses -- 1.0568 1.0424 1.1377 Frc consts -- 1.3916 1.3754 1.5126 IR Inten -- 2.7659 1.4943 2.5677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 0.00 0.02 -0.02 0.03 0.03 0.04 2 1 0.01 -0.33 0.13 0.00 -0.27 0.21 0.01 -0.27 -0.24 3 1 -0.35 -0.12 0.24 -0.19 -0.06 -0.04 -0.27 -0.09 -0.19 4 1 0.11 0.31 0.19 0.25 0.03 0.10 -0.13 -0.12 -0.10 5 6 0.02 0.00 0.00 0.01 -0.02 0.03 -0.06 -0.01 0.00 6 1 -0.11 -0.04 0.05 -0.21 -0.09 -0.42 0.17 0.07 0.03 7 1 -0.08 0.02 0.03 -0.17 0.46 -0.19 0.32 0.04 -0.18 8 1 -0.12 0.06 -0.02 0.21 0.00 0.10 0.29 0.08 0.17 9 6 -0.03 0.01 0.03 0.01 0.01 -0.02 0.01 -0.06 0.00 10 1 0.46 -0.04 -0.15 -0.24 -0.03 0.11 -0.03 0.31 -0.19 11 1 -0.02 -0.28 -0.34 0.01 0.05 0.27 0.01 0.16 -0.01 12 1 0.00 0.12 0.08 0.12 -0.17 -0.06 -0.03 0.32 0.18 13 6 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.02 -0.02 14 1 -0.13 -0.04 -0.03 -0.09 -0.02 -0.03 -0.21 -0.07 0.08 15 1 0.01 -0.14 -0.05 0.00 -0.10 0.00 0.01 -0.22 0.08 16 7 0.00 0.01 -0.01 0.01 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 -- 1518.6535 1521.1467 1533.2177 Red. masses -- 1.0530 1.0564 1.0566 Frc consts -- 1.4309 1.4402 1.4634 IR Inten -- 34.9239 46.2269 60.1845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 2 1 -0.01 -0.06 0.39 0.00 0.05 -0.01 -0.01 0.33 -0.05 3 1 0.09 0.04 -0.40 0.02 0.01 0.11 0.31 0.11 -0.05 4 1 0.43 -0.32 -0.01 -0.04 0.08 0.03 -0.11 -0.16 -0.12 5 6 0.00 0.01 0.00 0.01 -0.02 -0.02 0.01 -0.02 0.02 6 1 0.15 0.06 0.00 -0.27 -0.11 0.33 -0.19 -0.08 -0.31 7 1 -0.04 -0.16 0.12 0.23 0.10 -0.17 -0.10 0.37 -0.17 8 1 -0.05 -0.15 -0.11 -0.10 0.45 0.20 0.24 0.03 0.12 9 6 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.00 0.02 10 1 0.13 0.19 -0.18 -0.04 0.19 -0.11 0.35 0.02 -0.15 11 1 -0.01 -0.23 0.11 -0.01 -0.20 0.31 -0.01 -0.17 -0.29 12 1 0.27 0.14 0.19 0.37 0.01 0.15 -0.06 0.22 0.10 13 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 14 1 0.02 0.00 0.06 0.20 0.06 -0.04 0.06 0.02 -0.01 15 1 0.00 0.05 -0.07 -0.01 0.21 -0.02 0.00 0.06 -0.01 16 7 -0.04 0.02 0.00 -0.01 -0.03 -0.03 -0.02 -0.03 0.04 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 -- 2384.3810 3087.1828 3089.3942 Red. masses -- 12.6094 1.0415 1.0431 Frc consts -- 42.2372 5.8485 5.8656 IR Inten -- 7.6354 0.7008 0.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 2 1 0.00 0.00 0.00 0.46 -0.01 -0.02 0.26 0.00 -0.01 3 1 0.00 0.00 0.00 -0.16 0.43 -0.02 -0.09 0.24 -0.01 4 1 0.00 0.00 0.00 -0.14 -0.20 0.34 -0.08 -0.12 0.20 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.05 -0.15 0.00 7 1 0.00 0.00 0.00 0.01 0.02 0.04 0.04 0.06 0.10 8 1 0.00 0.00 0.00 0.01 0.02 -0.04 0.04 0.06 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 10 1 0.00 0.00 0.00 0.02 0.03 0.05 0.10 0.14 0.23 11 1 0.00 0.00 0.00 -0.07 0.00 0.00 -0.34 -0.01 0.00 12 1 0.00 0.00 0.00 0.02 0.03 -0.06 0.10 0.13 -0.25 13 6 -0.03 -0.05 -0.08 0.02 0.03 0.00 -0.03 -0.04 0.00 14 1 -0.03 -0.03 -0.04 0.15 -0.40 -0.02 -0.16 0.44 0.02 15 1 -0.01 -0.04 -0.04 -0.44 0.01 -0.02 0.48 -0.01 0.02 16 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.26 0.36 0.67 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.19 -0.27 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.4127 3096.7781 3144.5148 Red. masses -- 1.0306 1.0358 1.1090 Frc consts -- 5.7993 5.8526 6.4609 IR Inten -- 0.4322 0.3169 2.1281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.05 0.00 0.00 0.27 0.00 -0.01 -0.03 0.00 0.00 3 1 0.03 -0.07 0.00 -0.09 0.25 -0.01 -0.01 0.03 0.00 4 1 0.02 0.03 -0.05 -0.08 -0.11 0.20 0.00 0.00 0.00 5 6 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 6 1 -0.14 0.45 0.00 -0.11 0.34 0.00 0.00 0.01 0.00 7 1 -0.14 -0.21 -0.35 -0.11 -0.16 -0.26 0.00 0.01 0.01 8 1 -0.13 -0.20 0.36 -0.09 -0.15 0.27 0.01 0.01 -0.02 9 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.12 0.16 0.28 -0.11 -0.15 -0.26 0.00 -0.01 -0.01 11 1 -0.37 -0.01 0.00 0.35 0.01 0.00 -0.01 0.00 0.00 12 1 0.12 0.15 -0.29 -0.11 -0.14 0.27 -0.01 -0.01 0.02 13 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.08 0.06 0.00 14 1 0.04 -0.10 -0.01 -0.09 0.24 0.01 0.23 -0.67 -0.04 15 1 -0.08 0.00 0.00 0.26 0.00 0.01 0.70 0.00 0.03 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 -- 3189.0143 3192.1562 3192.9128 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6471 6.6633 6.6625 IR Inten -- 0.0147 0.0778 0.1505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 0.02 0.05 -0.04 0.04 -0.02 0.00 2 1 0.64 0.00 -0.02 -0.19 0.01 0.00 -0.34 0.00 0.01 3 1 0.20 -0.56 0.02 0.12 -0.31 0.01 -0.10 0.29 -0.01 4 1 0.01 0.04 -0.05 -0.19 -0.27 0.47 -0.01 -0.02 0.04 5 6 0.00 -0.03 0.00 0.00 -0.05 0.01 0.00 -0.06 0.02 6 1 -0.07 0.21 0.00 -0.11 0.36 0.00 -0.16 0.48 0.00 7 1 0.03 0.04 0.08 0.04 0.05 0.10 0.05 0.07 0.13 8 1 0.05 0.07 -0.13 0.09 0.14 -0.26 0.11 0.17 -0.32 9 6 0.03 0.01 -0.01 -0.04 -0.02 0.02 0.05 0.02 -0.01 10 1 -0.04 -0.05 -0.10 0.03 0.05 0.09 -0.04 -0.06 -0.12 11 1 -0.28 -0.01 0.00 0.39 0.01 0.00 -0.46 -0.01 0.00 12 1 -0.07 -0.09 0.17 0.11 0.14 -0.28 -0.11 -0.15 0.30 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 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 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 -- 3196.5284 3198.2549 3202.0275 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6753 6.6890 6.7010 IR Inten -- 0.0423 0.0011 0.3502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.04 0.00 0.00 0.00 0.01 0.01 -0.01 2 1 -0.26 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 3 1 0.10 -0.26 0.00 0.01 -0.04 0.00 0.03 -0.06 0.00 4 1 -0.19 -0.27 0.47 -0.01 -0.01 0.02 -0.06 -0.08 0.14 5 6 0.00 0.05 0.00 0.00 0.02 0.06 0.00 -0.01 -0.07 6 1 0.12 -0.37 0.00 0.04 -0.12 0.01 -0.02 0.05 -0.01 7 1 -0.08 -0.11 -0.20 -0.18 -0.27 -0.44 0.18 0.27 0.44 8 1 -0.06 -0.09 0.17 0.11 0.19 -0.32 -0.14 -0.22 0.39 9 6 0.05 0.02 0.01 -0.01 -0.01 -0.07 -0.01 0.00 -0.06 10 1 -0.09 -0.13 -0.23 0.20 0.27 0.46 0.18 0.23 0.40 11 1 -0.39 -0.01 0.00 0.12 0.00 -0.01 0.05 0.00 -0.01 12 1 -0.05 -0.08 0.15 -0.15 -0.19 0.36 -0.15 -0.19 0.36 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 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 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 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 403.160061027.496111037.38832 X 0.06581 0.57039 0.81873 Y 0.09159 0.81360 -0.57417 Z 0.99362 -0.11277 -0.00130 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47649 1.75645 1.73970 Zero-point vibrational energy 426568.1 (Joules/Mol) 101.95223 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.07 221.30 303.26 405.02 419.90 (Kelvin) 470.51 506.38 541.63 598.92 624.56 634.14 821.59 1073.06 1287.99 1310.71 1385.45 1424.96 1448.78 1548.85 1637.33 1639.73 1758.19 1812.51 1864.51 1918.72 2008.62 2088.48 2092.91 2122.09 2136.41 2150.93 2153.10 2161.33 2185.00 2188.59 2205.96 3430.59 4441.76 4444.94 4446.41 4455.57 4524.25 4588.27 4592.80 4593.88 4599.09 4601.57 4607.00 Zero-point correction= 0.162471 (Hartree/Particle) Thermal correction to Energy= 0.170707 Thermal correction to Enthalpy= 0.171651 Thermal correction to Gibbs Free Energy= 0.130619 Sum of electronic and zero-point Energies= -306.231296 Sum of electronic and thermal Energies= -306.223060 Sum of electronic and thermal Enthalpies= -306.222116 Sum of electronic and thermal Free Energies= -306.263148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.120 30.290 86.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.343 24.328 19.114 Vibration 1 0.602 1.956 3.636 Vibration 2 0.619 1.898 2.625 Vibration 3 0.643 1.824 2.037 Vibration 4 0.681 1.708 1.525 Vibration 5 0.687 1.689 1.463 Vibration 6 0.711 1.621 1.275 Vibration 7 0.729 1.571 1.157 Vibration 8 0.747 1.520 1.053 Vibration 9 0.779 1.435 0.905 Vibration 10 0.795 1.396 0.845 Vibration 11 0.801 1.381 0.824 Vibration 12 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.830481D-60 -60.080670 -138.340856 Total V=0 0.447449D+15 14.650743 33.734583 Vib (Bot) 0.912786D-73 -73.039631 -168.179965 Vib (Bot) 1 0.225652D+01 0.353439 0.813822 Vib (Bot) 2 0.131681D+01 0.119524 0.275215 Vib (Bot) 3 0.942022D+00 -0.025939 -0.059726 Vib (Bot) 4 0.682448D+00 -0.165930 -0.382068 Vib (Bot) 5 0.654599D+00 -0.184025 -0.423733 Vib (Bot) 6 0.572395D+00 -0.242304 -0.557926 Vib (Bot) 7 0.523552D+00 -0.281040 -0.647118 Vib (Bot) 8 0.481479D+00 -0.317422 -0.730892 Vib (Bot) 9 0.423015D+00 -0.373644 -0.860348 Vib (Bot) 10 0.400105D+00 -0.397826 -0.916028 Vib (Bot) 11 0.391990D+00 -0.406725 -0.936519 Vib (Bot) 12 0.269244D+00 -0.569854 -1.312137 Vib (V=0) 0.491794D+02 1.691783 3.895474 Vib (V=0) 1 0.281125D+01 0.448899 1.033628 Vib (V=0) 2 0.190854D+01 0.280702 0.646341 Vib (V=0) 3 0.156649D+01 0.194928 0.448839 Vib (V=0) 4 0.134601D+01 0.129049 0.297146 Vib (V=0) 5 0.132371D+01 0.121793 0.280439 Vib (V=0) 6 0.126002D+01 0.100379 0.231130 Vib (V=0) 7 0.122395D+01 0.087765 0.202085 Vib (V=0) 8 0.119413D+01 0.077053 0.177421 Vib (V=0) 9 0.115494D+01 0.062558 0.144045 Vib (V=0) 10 0.114038D+01 0.057049 0.131360 Vib (V=0) 11 0.113534D+01 0.055126 0.126932 Vib (V=0) 12 0.106788D+01 0.028524 0.065679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234664D+06 5.370446 12.365909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003682 -0.000007967 0.000003388 2 1 0.000006952 -0.000002325 -0.000005762 3 1 -0.000004197 0.000001945 -0.000002482 4 1 -0.000001454 -0.000008091 0.000004661 5 6 0.000002347 -0.000004134 0.000016165 6 1 0.000001296 0.000002106 0.000002713 7 1 0.000005589 -0.000008344 -0.000001123 8 1 -0.000003360 -0.000001705 0.000006655 9 6 -0.000001359 0.000005807 0.000008373 10 1 -0.000007835 0.000003664 -0.000009272 11 1 0.000004713 0.000004442 -0.000003138 12 1 0.000004518 -0.000005290 0.000001324 13 6 -0.000000006 0.000005778 -0.000007424 14 1 -0.000007175 0.000004513 0.000005202 15 1 0.000002287 -0.000000110 0.000003330 16 7 0.000001897 0.000006021 -0.000010732 17 6 0.000002054 0.000000298 -0.000006574 18 7 -0.000002587 0.000003392 -0.000005304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016165 RMS 0.000005394 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 0.00227 0.00324 0.00340 0.00611 Eigenvalues --- 0.01016 0.01205 0.01549 0.01710 0.02429 Eigenvalues --- 0.02918 0.05330 0.06340 0.06413 0.06537 Eigenvalues --- 0.06729 0.06880 0.07496 0.08050 0.08668 Eigenvalues --- 0.10271 0.10839 0.11016 0.11039 0.11915 Eigenvalues --- 0.12745 0.12775 0.15801 0.18596 0.19348 Eigenvalues --- 0.19886 0.22995 0.39742 0.42201 0.42466 Eigenvalues --- 0.55591 0.62386 0.65436 0.65762 0.76057 Eigenvalues --- 0.77907 0.83271 0.87307 0.90368 0.91576 Eigenvalues --- 0.93424 0.94031 2.74515 Angle between quadratic step and forces= 75.80 degrees. Linear search not attempted -- first point. TrRot= 0.000049 -0.000045 -0.000060 0.000002 -0.000073 0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.57202 0.00000 0.00000 0.00025 0.00015 1.57217 Y1 -4.63452 -0.00001 0.00000 -0.00023 -0.00027 -4.63479 Z1 2.26793 0.00000 0.00000 0.00001 0.00006 2.26800 X2 3.63217 0.00001 0.00000 0.00026 0.00016 3.63234 Y2 -4.64897 0.00000 0.00000 -0.00043 -0.00046 -4.64943 Z2 2.23076 -0.00001 0.00000 -0.00039 -0.00019 2.23057 X3 0.86930 0.00000 0.00000 0.00038 0.00028 0.86958 Y3 -2.69783 0.00000 0.00000 -0.00017 -0.00021 -2.69804 Z3 2.22802 0.00000 0.00000 0.00030 0.00031 2.22832 X4 0.89311 0.00000 0.00000 0.00044 0.00021 0.89333 Y4 -5.59322 -0.00001 0.00000 -0.00042 -0.00046 -5.59368 Z4 3.95918 0.00000 0.00000 0.00000 0.00001 3.95918 X5 -2.27404 0.00000 0.00000 -0.00019 -0.00013 -2.27417 Y5 -6.02609 0.00000 0.00000 0.00023 0.00018 -6.02591 Z5 0.01698 0.00002 0.00000 0.00059 0.00037 0.01735 X6 -2.93571 0.00000 0.00000 -0.00011 -0.00005 -2.93576 Y6 -4.07459 0.00000 0.00000 0.00026 0.00021 -4.07438 Z6 0.00850 0.00000 0.00000 0.00042 0.00014 0.00864 X7 -2.96864 0.00001 0.00000 -0.00045 -0.00026 -2.96891 Y7 -7.02339 -0.00001 0.00000 -0.00005 -0.00011 -7.02350 Z7 -1.64524 0.00000 0.00000 0.00086 0.00058 -1.64466 X8 -2.89873 0.00000 0.00000 0.00004 -0.00001 -2.89874 Y8 -6.97860 0.00000 0.00000 0.00053 0.00047 -6.97813 Z8 1.73254 0.00001 0.00000 0.00087 0.00059 1.73313 X9 1.54465 0.00000 0.00000 -0.00041 -0.00034 1.54432 Y9 -8.72643 0.00001 0.00000 0.00007 0.00003 -8.72640 Z9 0.01792 0.00001 0.00000 -0.00041 -0.00036 0.01756 X10 0.83753 -0.00001 0.00000 -0.00146 -0.00126 0.83627 Y10 -9.71400 0.00000 0.00000 0.00018 0.00014 -9.71387 Z10 -1.64486 -0.00001 0.00000 -0.00005 -0.00005 -1.64491 X11 3.60512 0.00000 0.00000 -0.00041 -0.00033 3.60479 Y11 -8.70059 0.00000 0.00000 -0.00006 -0.00010 -8.70069 Z11 0.01147 0.00000 0.00000 -0.00160 -0.00139 0.01008 X12 0.85343 0.00000 0.00000 0.00050 0.00045 0.85388 Y12 -9.63370 -0.00001 0.00000 0.00010 0.00006 -9.63364 Z12 1.73254 0.00000 0.00000 -0.00001 -0.00001 1.73253 X13 1.54879 0.00000 0.00000 -0.00051 -0.00028 1.54851 Y13 -4.67040 0.00001 0.00000 0.00034 0.00030 -4.67010 Z13 -2.37504 -0.00001 0.00000 -0.00002 0.00004 -2.37500 X14 0.87295 -0.00001 0.00000 -0.00145 -0.00123 0.87172 Y14 -2.71911 0.00000 0.00000 0.00004 0.00000 -2.71911 Z14 -2.29574 0.00001 0.00000 -0.00022 -0.00021 -2.29595 X15 3.61383 0.00000 0.00000 -0.00052 -0.00029 3.61354 Y15 -4.66105 0.00000 0.00000 0.00126 0.00123 -4.65982 Z15 -2.29902 0.00000 0.00000 0.00038 0.00058 -2.29844 X16 0.58661 0.00000 0.00000 -0.00022 -0.00015 0.58646 Y16 -6.03106 0.00001 0.00000 0.00012 0.00008 -6.03098 Z16 -0.02072 -0.00001 0.00000 0.00001 -0.00001 -0.02072 X17 0.67874 0.00000 0.00000 0.00054 0.00095 0.67969 Y17 -5.89427 0.00000 0.00000 -0.00027 -0.00031 -5.89458 Z17 -4.68940 -0.00001 0.00000 -0.00011 -0.00012 -4.68952 X18 -0.03368 0.00000 0.00000 0.00158 0.00213 -0.03155 Y18 -6.89668 0.00000 0.00000 -0.00073 -0.00077 -6.89745 Z18 -6.50314 -0.00001 0.00000 -0.00027 -0.00033 -6.50347 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:53:09 2012.