Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73556/Gau-32739.inp -scrdir=/home/scan-user-1/run/73556/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32740. 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 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3931609.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; ---------------------- Ammonium EWG Frequency ---------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14583 1.33983 1.20099 H 0.94436 1.33219 1.18153 H -0.51769 2.36468 1.17999 H -0.50526 0.83233 2.09579 C -0.16007 -0.82529 0.00993 H -0.52602 -1.30557 0.91711 H -0.5341 -1.34773 -0.87014 H 0.93028 -0.81162 0.00672 C -2.18085 0.60366 0.00932 H -2.53099 1.63634 0.00491 H -2.54825 0.07603 -0.87043 H -2.51158 0.09948 0.91702 C -0.15765 1.32129 -1.25598 H 0.93511 1.32633 -1.2155 H -0.51537 2.35384 -1.21394 N -0.66705 0.60104 -0.01035 C -0.61772 0.6738 -2.4809 N -0.99444 0.14344 -3.44083 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 -0.145827 1.339831 1.200989 2 1 0 0.944362 1.332188 1.181525 3 1 0 -0.517691 2.364680 1.179987 4 1 0 -0.505262 0.832334 2.095791 5 6 0 -0.160071 -0.825293 0.009931 6 1 0 -0.526020 -1.305569 0.917107 7 1 0 -0.534096 -1.347734 -0.870144 8 1 0 0.930280 -0.811616 0.006724 9 6 0 -2.180845 0.603657 0.009320 10 1 0 -2.530991 1.636339 0.004913 11 1 0 -2.548250 0.076030 -0.870429 12 1 0 -2.511584 0.099478 0.917018 13 6 0 -0.157654 1.321291 -1.255975 14 1 0 0.935113 1.326331 -1.215495 15 1 0 -0.515368 2.353842 -1.213940 16 7 0 -0.667047 0.601038 -0.010350 17 6 0 -0.617718 0.673799 -2.480895 18 7 0 -0.994444 0.143440 -3.440833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090390 0.000000 3 H 1.090431 1.789872 0.000000 4 H 1.089687 1.785258 1.785199 0.000000 5 C 2.471150 2.692049 3.416555 2.686577 0.000000 6 H 2.687615 3.031452 3.679661 2.441384 1.089749 7 H 3.415165 3.684721 4.240911 3.681073 1.089666 8 H 2.685703 2.444637 3.682665 3.021184 1.090441 9 C 2.470491 3.416393 2.690306 2.685746 2.474960 10 H 2.684683 3.681712 2.442265 3.020227 3.417736 11 H 3.414616 4.241083 3.683109 3.680252 2.700151 12 H 2.686247 3.678736 3.029175 2.439654 2.684701 13 C 2.457062 2.675063 2.674359 3.405032 2.492057 14 H 2.647264 2.397045 2.987832 3.644630 2.707505 15 H 2.645120 2.985438 2.393953 3.642720 3.425054 16 N 1.511565 2.133491 2.132989 2.124971 1.513888 17 C 3.771280 4.035702 4.033750 4.580812 2.942946 18 N 4.868061 5.151532 5.149095 5.600721 3.679999 6 7 8 9 10 6 H 0.000000 7 H 1.787767 0.000000 8 H 1.787064 1.789055 0.000000 9 C 2.684710 2.700586 3.417909 0.000000 10 H 3.675164 3.695674 4.239444 1.090437 0.000000 11 H 3.032081 2.466560 3.695603 1.089649 1.789158 12 H 2.432411 3.032957 3.674936 1.089725 1.787248 13 C 3.429048 2.722915 2.706899 2.491841 2.705887 14 H 3.689146 3.070581 2.462653 3.425146 3.687733 15 H 4.234709 3.717554 3.687824 2.708011 2.462346 16 N 2.124904 2.134159 2.132448 1.513928 2.132221 17 C 3.933538 2.586137 3.284966 2.940996 3.281210 18 N 4.616350 3.007318 4.062308 3.677350 4.057449 11 12 13 14 15 11 H 0.000000 12 H 1.787977 0.000000 13 C 2.722916 3.428660 0.000000 14 H 3.717007 4.234678 1.093528 0.000000 15 H 3.072302 3.688905 1.093567 1.777548 0.000000 16 N 2.134079 2.124592 1.526377 2.131981 2.131656 17 C 2.584160 3.932224 1.459909 2.106732 2.106702 18 N 3.004303 4.614598 2.619381 3.174043 3.174026 16 17 18 16 N 0.000000 17 C 2.472108 0.000000 18 N 3.476320 1.159605 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): 4.4764906 1.7564474 1.7396985 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 315.9073564791 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) = -306.393767010 A.U. after 14 cycles Convg = 0.4293D-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= 1.21D+01 1.23D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 5.63D-02 3.86D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 7.79D-05 1.07D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.47D-08 5.02D-05. 18 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.63D-11 1.96D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.67D-14 6.29D-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 -10.42457 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 -0.14117 -0.12382 -0.08298 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06115 -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 -- 0.39367 0.41887 0.44264 0.47142 0.49045 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57855 0.58820 Alpha virt. eigenvalues -- 0.60940 0.61913 0.63649 0.64203 0.66895 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 1.25277 1.26105 1.26322 1.29065 Alpha virt. eigenvalues -- 1.30691 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 1.82644 1.83823 Alpha virt. eigenvalues -- 1.86022 1.86800 1.89066 1.89085 1.90511 Alpha virt. eigenvalues -- 1.90872 1.92022 1.94659 1.97166 2.07532 Alpha virt. eigenvalues -- 2.10275 2.11234 2.16828 2.20422 2.21353 Alpha virt. eigenvalues -- 2.31456 2.38780 2.40797 2.43291 2.43644 Alpha virt. eigenvalues -- 2.45526 2.46547 2.47907 2.49420 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 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 3.23272 3.29889 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 4.926322 0.389351 0.389357 0.391931 -0.043454 -0.002939 2 H 0.389351 0.495915 -0.023101 -0.022239 -0.002928 -0.000403 3 H 0.389357 -0.023101 0.496035 -0.022245 0.003737 0.000032 4 H 0.391931 -0.022239 -0.022245 0.488257 -0.003001 0.002962 5 C -0.043454 -0.002928 0.003737 -0.003001 4.953179 0.389957 6 H -0.002939 -0.000403 0.000032 0.002962 0.389957 0.490720 7 H 0.003514 0.000025 -0.000174 -0.000007 0.387888 -0.020542 8 H -0.002721 0.003104 0.000011 -0.000379 0.388592 -0.022762 9 C -0.043539 0.003738 -0.002942 -0.003015 -0.044209 -0.003282 10 H -0.002732 0.000011 0.003115 -0.000379 0.003664 0.000030 11 H 0.003517 -0.000174 0.000026 -0.000007 -0.002677 -0.000365 12 H -0.002942 0.000032 -0.000406 0.002969 -0.003285 0.003274 13 C -0.045910 -0.003084 -0.003117 0.003616 -0.042336 0.003875 14 H -0.002248 0.003446 -0.000469 -0.000018 -0.002916 -0.000046 15 H -0.002249 -0.000473 0.003467 -0.000017 0.003579 -0.000144 16 N 0.234992 -0.028720 -0.028745 -0.028047 0.229824 -0.028141 17 C 0.004183 0.000127 0.000125 -0.000216 -0.005722 0.000175 18 N -0.000043 0.000001 0.000001 0.000000 -0.001575 0.000025 7 8 9 10 11 12 1 C 0.003514 -0.002721 -0.043539 -0.002732 0.003517 -0.002942 2 H 0.000025 0.003104 0.003738 0.000011 -0.000174 0.000032 3 H -0.000174 0.000011 -0.002942 0.003115 0.000026 -0.000406 4 H -0.000007 -0.000379 -0.003015 -0.000379 -0.000007 0.002969 5 C 0.387888 0.388592 -0.044209 0.003664 -0.002677 -0.003285 6 H -0.020542 -0.022762 -0.003282 0.000030 -0.000365 0.003274 7 H 0.469198 -0.021634 -0.002690 0.000029 0.002662 -0.000364 8 H -0.021634 0.497731 0.003663 -0.000188 0.000029 0.000030 9 C -0.002690 0.003663 4.953257 0.388605 0.387882 0.389949 10 H 0.000029 -0.000188 0.388605 0.497777 -0.021627 -0.022758 11 H 0.002662 0.000029 0.387882 -0.021627 0.469152 -0.020524 12 H -0.000364 0.000030 0.389949 -0.022758 -0.020524 0.490796 13 C -0.006117 -0.001318 -0.042365 -0.001293 -0.006138 0.003880 14 H -0.000259 0.003124 0.003579 0.000016 0.000103 -0.000144 15 H 0.000103 0.000015 -0.002927 0.003122 -0.000255 -0.000047 16 N -0.027990 -0.029751 0.229757 -0.029782 -0.028002 -0.028168 17 C 0.009668 -0.001196 -0.005733 -0.001214 0.009701 0.000178 18 N 0.002219 -0.000019 -0.001592 -0.000020 0.002235 0.000025 13 14 15 16 17 18 1 C -0.045910 -0.002248 -0.002249 0.234992 0.004183 -0.000043 2 H -0.003084 0.003446 -0.000473 -0.028720 0.000127 0.000001 3 H -0.003117 -0.000469 0.003467 -0.028745 0.000125 0.000001 4 H 0.003616 -0.000018 -0.000017 -0.028047 -0.000216 0.000000 5 C -0.042336 -0.002916 0.003579 0.229824 -0.005722 -0.001575 6 H 0.003875 -0.000046 -0.000144 -0.028141 0.000175 0.000025 7 H -0.006117 -0.000259 0.000103 -0.027990 0.009668 0.002219 8 H -0.001318 0.003124 0.000015 -0.029751 -0.001196 -0.000019 9 C -0.042365 0.003579 -0.002927 0.229757 -0.005733 -0.001592 10 H -0.001293 0.000016 0.003122 -0.029782 -0.001214 -0.000020 11 H -0.006138 0.000103 -0.000255 -0.028002 0.009701 0.002235 12 H 0.003880 -0.000144 -0.000047 -0.028168 0.000178 0.000025 13 C 5.056490 0.386218 0.386261 0.221292 0.258807 -0.080170 14 H 0.386218 0.471625 -0.020930 -0.031010 -0.029232 -0.000372 15 H 0.386261 -0.020930 0.471734 -0.031043 -0.029287 -0.000375 16 N 0.221292 -0.031010 -0.031043 6.853206 -0.037558 -0.001098 17 C 0.258807 -0.029232 -0.029287 -0.037558 4.680753 0.792315 18 N -0.080170 -0.000372 -0.000375 -0.001098 0.792315 6.682900 Mulliken atomic charges: 1 1 C -0.194392 2 H 0.185370 3 H 0.185292 4 H 0.189834 5 C -0.208319 6 H 0.187573 7 H 0.204468 8 H 0.183669 9 C -0.208138 10 H 0.183624 11 H 0.204462 12 H 0.187504 13 C -0.088595 14 H 0.219534 15 H 0.219465 16 N -0.411016 17 C 0.354124 18 N -0.394458 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366103 5 C 0.367391 9 C 0.367453 13 C 0.350404 16 N -0.411016 17 C 0.354124 18 N -0.394458 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 0.054049 4 H 0.057180 5 C 0.163455 6 H 0.059343 7 H 0.072434 8 H 0.053178 9 C 0.163437 10 H 0.053196 11 H 0.072459 12 H 0.059285 13 C 0.364658 14 H 0.057250 15 H 0.057172 16 N -0.362115 17 C -0.058176 18 N -0.117305 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.361727 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.348411 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.348378 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.479080 14 H 0.000000 15 H 0.000000 16 N -0.362115 17 C -0.058176 18 N -0.117305 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1049.4827 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4063 Y= 4.0109 Z= 2.2779 Tot= 5.2025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4674 YY= -31.3624 ZZ= -45.6444 XY= -2.0802 XZ= -3.7751 YZ= -1.7985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3574 YY= 5.4623 ZZ= -8.8197 XY= -2.0802 XZ= -3.7751 YZ= -1.7985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.6246 YYY= -53.3989 ZZZ= 132.3981 XYY= 24.0132 XXY= -17.2264 XXZ= 33.6430 XZZ= 39.7655 YZZ= -14.3853 YYZ= 27.0446 XYZ= 0.4453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.7884 YYYY= -241.2954 ZZZZ= -895.4802 XXXY= 36.3655 XXXZ= -81.7356 YYYX= 33.4911 YYYZ= 24.7362 ZZZX= -130.6128 ZZZY= 20.4507 XXYY= -91.9756 XXZZ= -189.7568 YYZZ= -157.4460 XXYZ= 9.0721 YYXZ= -24.7674 ZZXY= 15.6274 N-N= 3.159073564791D+02 E-N=-1.330073663702D+03 KE= 3.033944564889D+02 Exact polarizability: 53.455 1.579 54.557 3.423 4.808 69.295 Approx polarizability: 75.941 5.047 79.465 8.623 12.135 99.342 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 --- -4.3445 0.0001 0.0004 0.0011 6.1644 14.0739 Low frequencies --- 91.0843 153.7812 210.7567 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 -- 91.0728 153.7812 210.7554 Red. masses -- 3.0857 5.3841 1.0646 Frc consts -- 0.0151 0.0750 0.0279 IR Inten -- 6.2160 8.5356 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 0.07 -0.02 0.15 -0.04 -0.04 0.20 -0.02 0.00 -0.02 6 1 -0.09 0.00 0.09 0.04 0.07 0.28 -0.27 -0.10 -0.17 7 1 0.25 -0.06 0.09 -0.12 -0.14 0.29 0.21 0.09 -0.18 8 1 0.07 0.01 0.36 -0.04 -0.05 0.10 -0.02 -0.01 0.28 9 6 0.04 -0.06 -0.15 -0.03 -0.05 0.20 0.00 0.02 0.02 10 1 0.02 -0.07 -0.36 -0.04 -0.05 0.12 0.00 0.02 -0.25 11 1 0.13 -0.22 -0.09 -0.10 -0.14 0.28 -0.02 -0.21 0.16 12 1 -0.03 0.09 -0.09 0.05 0.04 0.27 0.00 0.26 0.16 13 6 0.16 -0.11 0.00 -0.10 -0.14 -0.02 -0.01 0.01 0.00 14 1 0.16 -0.32 -0.02 -0.10 -0.14 -0.05 -0.01 -0.02 -0.02 15 1 0.35 -0.04 0.02 -0.09 -0.14 -0.05 0.01 0.01 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 -- 281.4885 291.8201 327.0101 Red. masses -- 1.0487 1.0460 2.9615 Frc consts -- 0.0490 0.0525 0.1866 IR Inten -- 0.0968 0.0770 0.7240 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 0.05 -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 0.02 0.00 0.00 0.01 0.01 0.02 0.15 0.08 -0.02 6 1 -0.28 -0.11 -0.18 -0.24 -0.08 -0.13 0.31 0.03 0.01 7 1 0.32 0.10 -0.19 0.26 0.08 -0.13 0.14 0.04 0.01 8 1 0.02 0.02 0.37 0.01 0.02 0.33 0.15 0.23 -0.14 9 6 0.01 -0.01 0.01 0.00 0.02 0.01 0.03 0.17 -0.02 10 1 0.00 -0.01 -0.14 0.02 0.02 0.50 0.16 0.22 -0.12 11 1 0.00 -0.14 0.09 -0.01 0.42 -0.22 -0.01 0.16 0.01 12 1 0.01 0.13 0.09 0.00 -0.40 -0.22 -0.08 0.29 0.01 13 6 -0.03 0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.05 -0.04 14 1 -0.03 0.05 -0.02 0.00 -0.03 -0.02 -0.03 -0.06 -0.12 15 1 -0.07 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.04 -0.12 16 7 0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.04 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 -- 351.9459 376.4324 416.2617 Red. masses -- 2.8277 2.6733 3.5646 Frc consts -- 0.2064 0.2232 0.3639 IR Inten -- 0.0329 0.0422 0.3398 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 0.00 -0.03 0.20 0.01 -0.01 -0.05 0.00 -0.01 -0.16 6 1 -0.01 0.16 0.29 0.07 -0.04 -0.04 0.04 -0.21 -0.25 7 1 -0.01 -0.19 0.30 -0.05 0.02 -0.04 -0.04 0.18 -0.26 8 1 0.00 -0.05 0.20 0.01 -0.01 -0.12 0.00 -0.01 -0.23 9 6 0.03 0.01 -0.20 0.01 -0.01 0.05 -0.01 0.00 -0.16 10 1 0.05 0.02 -0.19 0.01 -0.01 0.13 0.00 0.00 -0.23 11 1 0.17 0.08 -0.30 -0.03 0.04 0.04 0.19 0.03 -0.26 12 1 -0.16 -0.06 -0.30 0.06 -0.07 0.04 -0.21 -0.03 -0.25 13 6 -0.11 0.08 0.00 0.08 -0.06 0.00 -0.06 -0.08 0.13 14 1 -0.10 0.17 -0.13 0.10 -0.57 -0.18 -0.05 -0.07 0.04 15 1 -0.19 0.04 0.13 0.57 0.10 0.18 -0.06 -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 -- 434.0854 440.7428 571.0333 Red. masses -- 2.6411 2.3022 4.1043 Frc consts -- 0.2932 0.2635 0.7885 IR Inten -- 0.9310 0.0540 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 0.18 -0.03 0.02 0.01 -0.18 -0.01 0.03 -0.06 -0.05 6 1 0.30 -0.08 0.05 -0.06 -0.14 -0.01 0.15 -0.33 -0.13 7 1 0.35 -0.17 0.03 -0.07 -0.12 -0.01 -0.01 0.14 -0.15 8 1 0.17 0.29 0.04 0.01 -0.30 -0.01 0.03 0.01 -0.17 9 6 -0.14 0.13 0.02 0.14 0.10 0.02 -0.07 0.01 -0.05 10 1 0.11 0.22 0.04 0.33 0.16 0.03 0.00 0.04 -0.18 11 1 -0.29 0.23 0.02 0.01 0.18 0.02 0.13 0.03 -0.15 12 1 -0.21 0.21 0.04 0.06 0.17 0.02 -0.36 0.04 -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 -0.10 0.15 -0.07 0.33 -0.06 -0.07 -0.06 0.12 15 1 0.03 -0.04 0.13 -0.34 -0.06 0.10 -0.04 -0.08 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 -- 745.8149 895.2069 910.9848 Red. masses -- 4.2038 3.2339 2.6704 Frc consts -- 1.3777 1.5270 1.3057 IR Inten -- 0.2566 27.9597 19.4442 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 -0.10 0.26 0.00 -0.03 0.05 0.05 0.04 -0.19 0.00 6 1 -0.04 0.16 -0.04 0.12 -0.29 -0.06 0.09 -0.15 0.04 7 1 -0.07 0.29 -0.02 -0.06 0.28 -0.08 0.11 -0.22 -0.01 8 1 -0.10 0.28 -0.04 -0.03 0.13 -0.10 0.03 0.07 0.02 9 6 0.28 0.00 0.00 0.05 -0.01 0.05 0.19 0.03 0.00 10 1 0.30 0.00 -0.04 0.13 0.01 -0.10 -0.05 -0.05 -0.02 11 1 0.29 0.03 -0.02 0.27 0.04 -0.07 0.24 -0.03 0.01 12 1 0.16 0.01 -0.04 -0.31 0.02 -0.06 0.17 -0.03 -0.04 13 6 -0.14 -0.20 0.17 0.15 0.20 -0.09 -0.12 0.09 0.00 14 1 -0.15 -0.17 0.24 0.14 0.14 -0.03 -0.12 -0.46 0.14 15 1 -0.11 -0.20 0.24 0.07 0.17 -0.02 0.39 0.27 -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 -- 962.9370 990.3919 1006.9486 Red. masses -- 2.8835 2.9495 1.5848 Frc consts -- 1.5753 1.7045 0.9468 IR Inten -- 14.3873 20.4987 2.1165 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 0.09 -0.08 0.03 -0.02 0.01 -0.04 -0.02 -0.06 0.03 6 1 -0.08 -0.09 -0.05 -0.03 0.23 0.07 0.16 -0.26 -0.01 7 1 -0.17 0.24 -0.05 0.09 -0.24 0.07 0.09 0.03 -0.07 8 1 0.09 -0.40 -0.06 -0.02 0.09 0.10 -0.03 0.23 -0.08 9 6 -0.10 0.05 0.03 0.02 -0.01 -0.04 0.05 0.04 -0.02 10 1 -0.39 -0.04 -0.06 0.08 0.01 0.10 -0.22 -0.05 0.08 11 1 0.28 -0.08 -0.05 -0.26 0.00 0.07 0.00 -0.09 0.07 12 1 -0.06 -0.10 -0.04 0.23 0.04 0.07 0.29 -0.06 0.01 13 6 -0.01 -0.02 0.17 0.11 0.15 0.26 0.13 -0.10 0.00 14 1 -0.01 0.03 0.16 0.10 0.15 0.45 0.12 0.48 0.07 15 1 0.05 0.01 0.16 0.09 0.14 0.44 -0.41 -0.28 -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 -- 1076.5053 1138.0014 1139.6665 Red. masses -- 1.1928 1.3211 1.3232 Frc consts -- 0.8144 1.0080 1.0126 IR Inten -- 0.0036 0.3872 0.8152 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 0.06 0.02 0.03 0.06 0.00 -0.09 0.03 0.01 0.01 6 1 -0.14 -0.05 -0.09 -0.21 0.50 0.06 -0.04 0.00 -0.02 7 1 -0.22 0.30 -0.01 -0.06 -0.29 0.13 -0.06 0.09 0.00 8 1 0.07 -0.38 -0.08 0.06 -0.27 0.20 0.03 -0.12 -0.01 9 6 0.00 -0.06 -0.04 0.01 0.00 0.06 -0.02 0.06 -0.07 10 1 0.37 0.06 0.09 0.02 0.00 -0.11 -0.31 -0.03 0.17 11 1 -0.36 0.10 0.01 0.23 0.04 -0.06 -0.16 -0.15 0.11 12 1 0.01 0.15 0.09 -0.25 -0.02 -0.05 0.48 -0.05 0.04 13 6 0.00 0.00 0.00 0.03 -0.05 0.00 -0.05 -0.01 0.00 14 1 0.00 -0.01 0.00 0.02 0.12 0.17 -0.04 -0.09 -0.25 15 1 0.01 0.00 -0.01 -0.11 -0.09 -0.29 0.05 0.02 0.03 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 -- 1222.0060 1259.7540 1295.8977 Red. masses -- 1.2948 1.8152 1.9419 Frc consts -- 1.1392 1.6972 1.9214 IR Inten -- 0.0181 1.1518 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 0.04 -0.01 0.04 0.08 0.06 0.05 0.03 0.03 -0.10 6 1 -0.06 -0.11 -0.05 -0.21 -0.09 -0.15 -0.10 0.35 0.03 7 1 -0.11 0.21 -0.02 -0.22 0.27 0.05 -0.09 -0.27 0.13 8 1 0.04 -0.14 -0.08 0.09 -0.42 -0.13 0.04 -0.15 0.26 9 6 0.02 -0.03 -0.04 0.03 0.10 0.05 0.01 0.04 -0.09 10 1 0.13 0.01 0.08 -0.44 -0.06 -0.13 -0.16 -0.02 0.26 11 1 -0.22 0.03 0.02 0.34 -0.12 0.05 -0.22 -0.18 0.13 12 1 0.09 0.09 0.05 -0.01 -0.23 -0.15 0.36 0.03 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 0.49 0.00 -0.04 0.22 0.01 -0.05 0.03 15 1 -0.02 0.01 -0.47 -0.04 -0.01 0.25 -0.05 -0.01 0.04 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 -- 1333.5770 1396.0658 1451.5675 Red. masses -- 1.5003 1.3752 1.1422 Frc consts -- 1.5721 1.5792 1.4179 IR Inten -- 3.4046 7.7434 8.3671 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 -0.05 0.02 0.01 -0.01 -0.01 -0.01 0.03 -0.08 0.01 6 1 0.14 -0.08 0.03 0.08 -0.01 0.03 -0.22 0.39 0.14 7 1 0.14 -0.05 -0.04 0.05 -0.06 -0.01 -0.21 0.40 -0.17 8 1 -0.05 0.08 -0.01 -0.01 0.00 0.05 0.01 0.46 -0.03 9 6 -0.04 0.04 -0.01 -0.01 -0.02 -0.01 0.05 0.01 0.00 10 1 -0.10 0.02 0.01 0.01 -0.01 0.05 -0.27 -0.10 0.00 11 1 0.09 -0.12 0.04 -0.07 0.03 -0.01 -0.27 0.02 0.12 12 1 0.13 -0.11 -0.03 -0.03 0.07 0.03 -0.27 0.01 -0.11 13 6 -0.04 0.03 0.00 -0.02 -0.02 -0.15 0.00 0.00 0.00 14 1 -0.06 -0.12 0.58 -0.05 -0.09 0.64 0.00 0.00 0.02 15 1 0.09 0.10 -0.57 -0.07 -0.08 0.66 0.02 0.01 -0.05 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 -- 1454.6414 1474.9369 1484.8762 Red. masses -- 1.1442 1.0921 1.0429 Frc consts -- 1.4265 1.3998 1.3547 IR Inten -- 8.4206 2.6822 0.3513 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 0.23 0.02 0.02 0.01 -0.31 0.23 0.00 5 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.02 6 1 -0.09 0.06 0.00 -0.13 0.07 -0.01 0.38 0.07 0.18 7 1 -0.06 0.08 -0.02 0.03 -0.01 0.00 -0.01 0.21 -0.14 8 1 0.01 0.08 -0.03 0.00 0.08 -0.12 -0.01 -0.17 0.30 9 6 -0.06 0.00 0.01 -0.01 0.00 0.01 0.00 0.02 0.02 10 1 0.32 0.13 -0.04 0.08 0.03 -0.11 0.14 0.06 -0.30 11 1 0.36 -0.05 -0.13 -0.01 0.02 -0.01 -0.20 -0.05 0.14 12 1 0.35 -0.08 0.10 0.11 -0.10 -0.01 0.06 -0.37 -0.18 13 6 0.00 0.00 0.01 -0.04 -0.06 -0.03 0.00 0.00 0.00 14 1 0.00 0.05 -0.07 -0.04 0.60 0.10 0.00 0.01 0.01 15 1 0.03 0.01 -0.05 0.59 0.17 0.10 0.01 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 -- 1494.9737 1496.4793 1502.2007 Red. masses -- 1.0568 1.0424 1.1377 Frc consts -- 1.3916 1.3754 1.5126 IR Inten -- 2.7726 1.4888 2.5658 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 -0.03 0.01 0.03 0.01 0.01 -0.02 0.01 -0.06 0.00 6 1 0.00 0.12 0.08 0.12 -0.17 -0.06 -0.03 0.32 0.18 7 1 0.46 -0.04 -0.15 -0.24 -0.03 0.11 -0.03 0.31 -0.19 8 1 -0.02 -0.28 -0.34 0.01 0.05 0.27 0.01 0.16 -0.01 9 6 0.02 0.00 0.00 0.01 -0.02 0.03 -0.06 -0.01 0.00 10 1 -0.11 -0.04 0.05 -0.21 -0.09 -0.42 0.17 0.07 0.03 11 1 -0.08 0.02 0.03 -0.17 0.46 -0.19 0.32 0.04 -0.18 12 1 -0.12 0.06 -0.02 0.21 0.00 0.10 0.29 0.08 0.17 13 6 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.02 -0.02 14 1 0.01 -0.14 -0.05 0.00 -0.10 0.00 0.01 -0.22 0.08 15 1 -0.13 -0.04 -0.03 -0.09 -0.02 -0.03 -0.21 -0.07 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 -- 1518.6487 1521.1442 1533.2181 Red. masses -- 1.0530 1.0564 1.0566 Frc consts -- 1.4309 1.4402 1.4634 IR Inten -- 34.9254 46.2291 60.1865 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 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.00 0.02 6 1 0.27 0.14 0.19 0.37 0.01 0.15 -0.06 0.22 0.10 7 1 0.13 0.20 -0.18 -0.04 0.19 -0.11 0.35 0.02 -0.15 8 1 -0.01 -0.23 0.11 -0.01 -0.20 0.31 -0.01 -0.17 -0.29 9 6 0.00 0.01 0.00 0.01 -0.02 -0.02 0.01 -0.02 0.02 10 1 0.15 0.06 0.00 -0.27 -0.11 0.33 -0.19 -0.08 -0.31 11 1 -0.04 -0.16 0.12 0.23 0.10 -0.17 -0.10 0.37 -0.17 12 1 -0.05 -0.15 -0.11 -0.10 0.45 0.20 0.24 0.03 0.12 13 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 14 1 0.00 0.05 -0.07 -0.01 0.21 -0.02 0.00 0.06 -0.01 15 1 0.02 0.00 0.06 0.20 0.06 -0.04 0.06 0.02 -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 -- 2384.4288 3087.1824 3089.3945 Red. masses -- 12.6094 1.0416 1.0431 Frc consts -- 42.2389 5.8487 5.8655 IR Inten -- 7.6348 0.7014 0.1247 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 -0.02 0.00 6 1 0.00 0.00 0.00 0.02 0.03 -0.06 0.10 0.13 -0.25 7 1 0.00 0.00 0.00 0.02 0.03 0.05 0.10 0.14 0.23 8 1 0.00 0.00 0.00 -0.07 0.00 0.00 -0.34 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.05 -0.15 0.00 11 1 0.00 0.00 0.00 0.01 0.02 0.04 0.04 0.06 0.10 12 1 0.00 0.00 0.00 0.01 0.02 -0.04 0.04 0.06 -0.11 13 6 -0.03 -0.05 -0.08 0.02 0.03 0.00 -0.03 -0.04 0.00 14 1 -0.01 -0.04 -0.04 -0.44 0.01 -0.02 0.48 -0.01 0.02 15 1 -0.03 -0.03 -0.04 0.15 -0.40 -0.02 -0.16 0.44 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 -- 3090.4197 3096.7827 3144.5027 Red. masses -- 1.0306 1.0358 1.1090 Frc consts -- 5.7994 5.8526 6.4609 IR Inten -- 0.4321 0.3169 2.1277 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 -0.06 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 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 1 0.12 0.15 -0.29 -0.11 -0.14 0.27 0.01 0.01 -0.02 7 1 0.12 0.16 0.28 -0.11 -0.15 -0.26 0.00 0.01 0.01 8 1 -0.37 -0.01 0.00 0.35 0.01 0.00 0.01 0.00 0.00 9 6 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 10 1 -0.14 0.45 0.00 -0.11 0.34 0.00 0.00 -0.01 0.00 11 1 -0.14 -0.21 -0.35 -0.11 -0.16 -0.26 0.00 -0.01 -0.01 12 1 -0.13 -0.20 0.36 -0.09 -0.15 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 -0.08 0.00 0.00 0.26 0.00 0.01 -0.70 0.00 -0.03 15 1 0.04 -0.10 -0.01 -0.09 0.24 0.01 -0.23 0.67 0.04 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 -- 3189.0208 3192.1602 3192.9200 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6471 6.6633 6.6625 IR Inten -- 0.0147 0.0777 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 -0.18 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 0.03 -0.04 5 6 0.03 0.01 -0.01 -0.04 -0.02 0.02 -0.05 -0.02 0.01 6 1 -0.07 -0.09 0.17 0.11 0.14 -0.28 0.11 0.15 -0.30 7 1 -0.04 -0.05 -0.10 0.03 0.05 0.09 0.04 0.06 0.12 8 1 -0.28 -0.01 0.00 0.39 0.01 0.00 0.46 0.01 0.00 9 6 0.00 -0.03 0.00 0.00 -0.05 0.01 0.00 0.06 -0.02 10 1 -0.07 0.21 0.00 -0.11 0.36 0.00 0.16 -0.48 0.00 11 1 0.03 0.04 0.08 0.04 0.05 0.10 -0.05 -0.07 -0.13 12 1 0.05 0.07 -0.13 0.09 0.14 -0.26 -0.11 -0.17 0.32 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 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 -- 3196.5323 3198.2574 3202.0308 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6753 6.6891 6.7010 IR Inten -- 0.0424 0.0011 0.3501 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 0.05 0.02 0.01 -0.01 -0.01 -0.07 -0.01 0.00 -0.06 6 1 -0.05 -0.07 0.15 -0.15 -0.19 0.36 -0.15 -0.19 0.36 7 1 -0.09 -0.13 -0.23 0.20 0.27 0.46 0.18 0.23 0.40 8 1 -0.39 -0.01 0.00 0.12 0.00 -0.01 0.05 0.00 -0.01 9 6 0.00 0.05 0.00 0.00 0.02 0.06 0.00 -0.01 -0.07 10 1 0.12 -0.37 0.00 0.04 -0.12 0.01 -0.02 0.05 -0.01 11 1 -0.08 -0.11 -0.20 -0.18 -0.27 -0.44 0.18 0.27 0.44 12 1 -0.06 -0.09 0.18 0.11 0.19 -0.32 -0.14 -0.22 0.39 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 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 -- 403.159831027.495141037.38734 X 0.06556 0.57039 0.81875 Y 0.09145 0.81363 -0.57414 Z 0.99365 -0.11252 -0.00118 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 426567.4 (Joules/Mol) 101.95206 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.03 221.26 303.23 405.00 419.86 (Kelvin) 470.49 506.37 541.60 598.91 624.55 634.13 821.59 1073.06 1288.00 1310.70 1385.45 1424.95 1448.77 1548.85 1637.33 1639.72 1758.19 1812.50 1864.51 1918.72 2008.62 2088.48 2092.90 2122.10 2136.40 2150.93 2153.10 2161.33 2184.99 2188.58 2205.96 3430.66 4441.76 4444.94 4446.42 4455.57 4524.23 4588.28 4592.80 4593.89 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 86.361 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 19.115 Vibration 1 0.602 1.956 3.637 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 1.622 1.275 Vibration 7 0.728 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 0.831152D-60 -60.080320 -138.340048 Total V=0 0.447686D+15 14.650973 33.735112 Vib (Bot) 0.913525D-73 -73.039279 -168.179156 Vib (Bot) 1 0.225717D+01 0.353564 0.814111 Vib (Bot) 2 0.131710D+01 0.119619 0.275432 Vib (Bot) 3 0.942116D+00 -0.025895 -0.059626 Vib (Bot) 4 0.682481D+00 -0.165909 -0.382020 Vib (Bot) 5 0.654661D+00 -0.183984 -0.423638 Vib (Bot) 6 0.572425D+00 -0.242282 -0.557874 Vib (Bot) 7 0.523564D+00 -0.281030 -0.647096 Vib (Bot) 8 0.481508D+00 -0.317396 -0.730832 Vib (Bot) 9 0.423027D+00 -0.373632 -0.860320 Vib (Bot) 10 0.400110D+00 -0.397820 -0.916015 Vib (Bot) 11 0.391995D+00 -0.406720 -0.936507 Vib (Bot) 12 0.269246D+00 -0.569851 -1.312131 Vib (V=0) 0.492054D+02 1.692013 3.896004 Vib (V=0) 1 0.281188D+01 0.448997 1.033855 Vib (V=0) 2 0.190881D+01 0.280763 0.646481 Vib (V=0) 3 0.156658D+01 0.194951 0.448892 Vib (V=0) 4 0.134604D+01 0.129057 0.297166 Vib (V=0) 5 0.132376D+01 0.121809 0.280476 Vib (V=0) 6 0.126005D+01 0.100386 0.231148 Vib (V=0) 7 0.122396D+01 0.087767 0.202092 Vib (V=0) 8 0.119415D+01 0.077060 0.177438 Vib (V=0) 9 0.115494D+01 0.062561 0.144052 Vib (V=0) 10 0.114038D+01 0.057050 0.131363 Vib (V=0) 11 0.113534D+01 0.055127 0.126934 Vib (V=0) 12 0.106788D+01 0.028524 0.065680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370445 12.365908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003464 -0.000007760 0.000002870 2 1 0.000007217 -0.000001959 -0.000005263 3 1 -0.000004031 0.000002861 -0.000002318 4 1 -0.000001338 -0.000007762 0.000004696 5 6 -0.000001053 0.000004458 0.000007251 6 1 0.000003952 -0.000004981 0.000002084 7 1 -0.000007799 0.000003860 -0.000008702 8 1 0.000005224 0.000004970 -0.000003052 9 6 0.000002926 -0.000004347 0.000014963 10 1 0.000001395 0.000003331 0.000002825 11 1 0.000005809 -0.000008544 -0.000002087 12 1 -0.000002830 -0.000002244 0.000006958 13 6 0.000001932 0.000009435 -0.000009897 14 1 0.000002162 -0.000002070 0.000003472 15 1 -0.000008562 0.000003470 0.000005546 16 7 -0.000000088 0.000003093 -0.000010915 17 6 0.000006707 0.000007820 0.000011718 18 7 -0.000008159 -0.000003630 -0.000020148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020148 RMS 0.000006440 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 0.00610 Eigenvalues --- 0.01016 0.01205 0.01548 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 0.15800 0.18596 0.19348 Eigenvalues --- 0.19886 0.22995 0.39742 0.42201 0.42466 Eigenvalues --- 0.55591 0.62386 0.65436 0.65762 0.76058 Eigenvalues --- 0.77907 0.83271 0.87308 0.90368 0.91576 Eigenvalues --- 0.93424 0.94031 2.74526 Angle between quadratic step and forces= 78.76 degrees. Linear search not attempted -- first point. TrRot= 0.000063 -0.000033 0.000066 0.000001 -0.000066 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.27557 0.00000 0.00000 0.00022 0.00013 -0.27545 Y1 2.53191 -0.00001 0.00000 -0.00020 -0.00023 2.53168 Z1 2.26954 0.00000 0.00000 0.00000 0.00005 2.26959 X2 1.78459 0.00001 0.00000 0.00023 0.00014 1.78473 Y2 2.51747 0.00000 0.00000 -0.00038 -0.00041 2.51706 Z2 2.23276 -0.00001 0.00000 -0.00035 -0.00016 2.23260 X3 -0.97829 0.00000 0.00000 0.00035 0.00026 -0.97804 Y3 4.46860 0.00000 0.00000 -0.00013 -0.00017 4.46843 Z3 2.22985 0.00000 0.00000 0.00023 0.00023 2.23008 X4 -0.95481 0.00000 0.00000 0.00037 0.00017 -0.95464 Y4 1.57288 -0.00001 0.00000 -0.00034 -0.00037 1.57251 Z4 3.96047 0.00000 0.00000 0.00001 0.00001 3.96048 X5 -0.30249 0.00000 0.00000 -0.00037 -0.00030 -0.30279 Y5 -1.55958 0.00000 0.00000 0.00005 0.00002 -1.55956 Z5 0.01877 0.00001 0.00000 -0.00034 -0.00029 0.01847 X6 -0.99403 0.00000 0.00000 0.00051 0.00047 -0.99357 Y6 -2.46717 0.00000 0.00000 0.00012 0.00008 -2.46708 Z6 1.73308 0.00000 0.00000 0.00006 0.00006 1.73314 X7 -1.00930 -0.00001 0.00000 -0.00137 -0.00119 -1.01049 Y7 -2.54685 0.00000 0.00000 0.00013 0.00009 -2.54676 Z7 -1.64433 -0.00001 0.00000 0.00002 0.00002 -1.64431 X8 1.75797 0.00001 0.00000 -0.00036 -0.00029 1.75768 Y8 -1.53373 0.00000 0.00000 -0.00005 -0.00008 -1.53381 Z8 0.01271 0.00000 0.00000 -0.00148 -0.00130 0.01141 X9 -4.12120 0.00000 0.00000 -0.00017 -0.00011 -4.12131 Y9 1.14075 0.00000 0.00000 0.00019 0.00015 1.14089 Z9 0.01761 0.00001 0.00000 0.00053 0.00032 0.01793 X10 -4.78288 0.00000 0.00000 -0.00010 -0.00004 -4.78292 Y10 3.09223 0.00000 0.00000 0.00023 0.00018 3.09241 Z10 0.00928 0.00000 0.00000 0.00036 0.00011 0.00939 X11 -4.81549 0.00001 0.00000 -0.00038 -0.00021 -4.81570 Y11 0.14368 -0.00001 0.00000 -0.00008 -0.00012 0.14355 Z11 -1.64487 0.00000 0.00000 0.00075 0.00050 -1.64437 X12 -4.74621 0.00000 0.00000 0.00004 -0.00001 -4.74622 Y12 0.18799 0.00000 0.00000 0.00046 0.00041 0.18840 Z12 1.73291 0.00001 0.00000 0.00077 0.00052 1.73344 X13 -0.29792 0.00000 0.00000 -0.00045 -0.00024 -0.29816 Y13 2.49688 0.00001 0.00000 0.00030 0.00026 2.49714 Z13 -2.37345 -0.00001 0.00000 -0.00002 0.00003 -2.37342 X14 1.76711 0.00000 0.00000 -0.00046 -0.00025 1.76686 Y14 2.50640 0.00000 0.00000 0.00107 0.00104 2.50745 Z14 -2.29695 0.00000 0.00000 0.00034 0.00052 -2.29643 X15 -0.97390 -0.00001 0.00000 -0.00130 -0.00110 -0.97501 Y15 4.44812 0.00000 0.00000 0.00002 -0.00002 4.44810 Z15 -2.29401 0.00001 0.00000 -0.00018 -0.00017 -2.29419 X16 -1.26054 0.00000 0.00000 -0.00020 -0.00014 -1.26067 Y16 1.13580 0.00000 0.00000 0.00010 0.00006 1.13586 Z16 -0.01956 -0.00001 0.00000 0.00001 0.00000 -0.01956 X17 -1.16732 0.00001 0.00000 0.00047 0.00084 -1.16648 Y17 1.27330 0.00001 0.00000 -0.00024 -0.00027 1.27302 Z17 -4.68821 0.00001 0.00000 -0.00009 -0.00010 -4.68832 X18 -1.87923 -0.00001 0.00000 0.00141 0.00190 -1.87733 Y18 0.27106 0.00000 0.00000 -0.00059 -0.00062 0.27044 Z18 -6.50223 -0.00002 0.00000 -0.00029 -0.00035 -6.50258 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001899 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.085177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28- Feb-2013\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity\\Ammonium EWG Frequency\\1,1\C,-0.145827,1.339831,1.200989\H,0.944362,1.332188, 1.181525\H,-0.517691,2.36468,1.179987\H,-0.505262,0.832334,2.095791\C, -0.160071,-0.825293,0.009931\H,-0.52602,-1.305569,0.917107\H,-0.534096 ,-1.347734,-0.870144\H,0.93028,-0.811616,0.006724\C,-2.180845,0.603657 ,0.00932\H,-2.530991,1.636339,0.004913\H,-2.54825,0.07603,-0.870429\H, -2.511584,0.099478,0.917018\C,-0.157654,1.321291,-1.255975\H,0.935113, 1.326331,-1.215495\H,-0.515368,2.353842,-1.21394\N,-0.667047,0.601038, -0.01035\C,-0.617718,0.673799,-2.480895\N,-0.994444,0.14344,-3.440833\ \Version=EM64L-G09RevC.01\HF=-306.393767\RMSD=4.293e-09\RMSF=6.440e-06 \ZeroPoint=0.162471\Thermal=0.1707073\Dipole=0.3789516,0.5318839,2.171 7509\DipoleDeriv=0.121574,0.0662757,0.1305218,0.0664411,0.1684294,0.18 48971,0.1005289,0.1423363,0.2990497,0.0002643,0.0008374,0.0056814,0.02 59182,0.0922296,-0.0312914,0.0528083,-0.0249929,0.0699468,0.073454,0.0 519575,-0.0314209,0.0266984,0.0188548,-0.005017,-0.0412136,0.0417351,0 .0698382,0.0785685,-0.0481286,0.0277527,-0.0481105,0.044613,0.0391425, -0.0001547,-0.0001656,0.0483596,0.1116763,-0.1210425,0.0221111,-0.1279 141,0.3536656,-0.0237612,-0.0020577,-0.0181743,0.0250232,0.0782556,0.0 010698,0.0555669,0.0229932,0.0806313,-0.0116307,0.0416058,0.0324609,0. 0191434,0.0762486,0.001048,-0.0552248,0.019645,0.0852751,-0.0115416,-0 .0356131,-0.0358761,0.0557783,-0.0009335,-0.0017363,0.0029088,-0.05792 23,0.0480013,-0.0010618,0.0054151,0.0056776,0.1124673,0.4050504,-0.023 9807,-0.0296134,-0.0174095,0.0603397,0.0129371,-0.0162725,-0.0080188,0 .024922,0.061334,-0.0359923,-0.0019677,0.0204731,-0.0142496,0.0024368, 0.0035534,0.0070691,0.1125029,0.0776939,0.0202581,0.007674,0.0015652,0 .0835648,-0.0557783,-0.02202,-0.0455213,0.0561191,0.0728036,0.0210608, -0.0297382,-0.0009117,0.0860581,0.0483307,0.0168116,0.0499599,0.018993 9,0.2010154,0.0478351,-0.1120592,0.0479156,0.2346012,-0.1587911,-0.042 13,-0.0598944,0.6583567,0.0567475,-0.0012809,-0.0153653,0.0319003,0.10 70039,0.0131866,-0.0419866,-0.0119784,0.0079995,0.0917097,0.0443482,0. 0174328,0.0110167,0.0717724,-0.0100474,0.00253,-0.0436939,0.0080328,-0 .3571239,-0.0048167,-0.0052629,-0.0045608,-0.3599425,-0.0074516,-0.052 2898,-0.0737947,-0.3692785,0.0403644,-0.053791,-0.0792641,-0.0538526,0 .0027075,-0.1116312,-0.0450244,-0.06332,-0.217599,-0.1887027,0.0360782 ,0.0902671,0.0361146,-0.1635555,0.1270726,0.0755093,0.1061915,0.000344 \Polar=53.4547268,1.579259,54.5568368,3.4225317,4.8082067,69.295171\PG =C01 [X(C5H11N2)]\NImag=0\\0.61310474,-0.03711550,0.58638230,-0.061725 55,-0.08752662,0.49637854,-0.33059872,0.00369789,0.00798596,0.35168315 ,0.01019601,-0.05095149,-0.00012776,-0.00337440,0.05020436,0.01842964, -0.00004950,-0.05082907,-0.00775493,0.00495798,0.05574818,-0.08662342, 0.09681193,-0.00302142,-0.00700776,0.02991599,-0.00115365,0.08630484,0 .09027690,-0.29476886,0.00788164,-0.00095885,0.00326203,0.00092947,-0. 09775673,0.31600551,-0.00635084,0.01778025,-0.05094583,0.00122750,-0.0 0074413,0.00030542,0.00747728,-0.00613723,0.05607536,-0.08373938,-0.04 753182,0.08263794,-0.00705530,-0.01523715,0.02604803,0.00434294,0.0054 9571,-0.01042753,0.08392809,-0.04748052,-0.11709718,0.11658995,0.00142 818,0.00075939,-0.00182303,-0.01124059,-0.01049966,0.02393387,0.051874 38,0.12045433,0.07523490,0.10614478,-0.23195847,-0.00021466,-0.0003321 6,0.00251447,-0.00018870,-0.00025306,0.00247640,-0.08067940,-0.1138489 1,0.25493294,0.00586102,-0.00960632,0.00217157,0.00026434,-0.00176326, -0.00073301,-0.00118549,-0.00183979,-0.00242123,-0.00011006,0.00019372 ,0.00022984,0.61426304,0.00302170,-0.02599830,-0.01018323,0.00100324,0 .00113405,0.00157178,-0.00077306,0.00014382,-0.00090887,0.00036925,0.0 0149290,0.00203804,0.07272416,0.43653338,0.00913045,-0.02973698,-0.000 61798,0.00073937,0.00018450,0.00055691,-0.00191967,-0.00272762,-0.0045 7072,0.00023227,-0.00132087,0.00047281,-0.00140566,0.00448126,0.643193 99,-0.00010734,-0.00043945,-0.00013605,-0.00012325,-0.00012139,0.00025 806,-0.00010453,0.00004368,-0.00025356,0.00044953,-0.00017841,-0.00005 319,-0.08514950,-0.04439543,0.08534596,0.08521773,-0.00027570,0.001022 43,0.00234652,-0.00008717,-0.00017693,-0.00016979,0.00013378,0.0002678 5,-0.00024500,0.00015389,-0.00046888,-0.00099935,-0.03818982,-0.097212 35,0.09310493,0.04065528,0.11244093,-0.00004527,-0.00105179,0.00082688 ,-0.00003529,0.00005877,-0.00004061,-0.00009516,0.00001002,0.00013723, 0.00015075,-0.00039033,0.00033181,0.08156763,0.10385939,-0.25043886,-0 .08847912,-0.10848447,0.26175813,-0.00115908,0.00211063,-0.00043440,0. 00032516,0.00024982,0.00004758,0.00085047,0.00046016,0.00052032,-0.000 10780,0.00001367,-0.00018697,-0.08791152,-0.04943507,-0.08442036,0.004 43233,0.00646398,0.00976188,0.08778585,0.00298952,-0.00488313,0.002249 05,-0.00004233,0.00000396,0.00018080,-0.00068291,-0.00053926,-0.001685 40,0.00019220,0.00006557,-0.00011035,-0.04297852,-0.10853741,-0.099663 57,0.00598559,0.00945342,0.01146051,0.04617934,0.12432022,0.00014344,0 .00079816,0.00014075,-0.00003952,0.00007740,-0.00006979,-0.00008017,0. 00014763,0.00053530,-0.00014534,0.00010519,0.00026944,-0.08116329,-0.1 1070398,-0.23938843,-0.00999168,-0.01237525,-0.01714872,0.08754786,0.1 1459336,0.25009103,0.00024984,-0.00118102,-0.00043447,0.00068779,0.000 25415,0.00025610,0.00034051,0.00003410,0.00002802,-0.00011019,0.000074 31,0.00004403,-0.33058222,-0.00725788,0.00090706,-0.00708458,-0.000554 39,-0.00139334,-0.00725092,-0.00042287,0.00158415,0.35181232,0.0016166 5,0.00149278,0.00126527,-0.00047238,-0.00037807,-0.00045711,-0.0001715 1,0.00010207,0.00014237,-0.00016135,-0.00014640,-0.00019481,-0.0198692 4,-0.05032976,0.00032826,-0.01377366,0.00118158,-0.00205828,-0.0149298 7,0.00139866,0.00244836,0.00668319,0.05804432,0.00112122,-0.00008865,0 .00014949,-0.00011195,-0.00063641,0.00017058,-0.00019458,0.00008203,-0 .00015724,0.00022667,0.00001524,-0.00006955,0.00078087,-0.00000430,-0. 05079810,0.02674019,-0.00069098,0.00224654,-0.02581234,0.00084523,0.00 269429,-0.00082251,-0.00040354,0.04708868,-0.02050213,-0.00631130,-0.0 1039268,0.00081036,-0.00006347,-0.00004799,0.00129066,0.00139027,0.001 74994,0.00114414,0.00082811,0.00185073,-0.01940494,0.01259461,-0.00044 698,0.00113143,-0.00204024,0.00033415,0.00130666,-0.00211215,-0.000063 97,0.00097152,0.00009301,0.00008037,0.41068487,-0.01895856,0.00020009, -0.00135528,-0.00112704,-0.00185995,-0.00258872,-0.00148083,0.00006932 ,-0.00018507,0.00062111,0.00026462,0.00089805,0.03629540,-0.00217089,- 0.00020672,0.00075330,0.00073110,-0.00044362,0.00063377,0.00079101,0.0 0030493,0.00194935,-0.00633848,0.00007468,0.00022307,0.64066828,-0.031 20323,-0.00136561,-0.00067071,-0.00192277,-0.00272147,-0.00456716,-0.0 0008868,0.00076236,0.00055633,-0.00130937,-0.00021918,0.00046746,-0.00 006976,-0.00048910,0.00118530,-0.00119304,0.00064182,-0.00002261,0.001 13084,-0.00046642,-0.00001501,-0.00005240,0.00012542,-0.00015651,0.004 57774,0.00005233,0.64314034,0.00121374,0.00196512,0.00136832,0.0001779 2,-0.00023234,0.00012714,-0.00035332,-0.00066916,-0.00046266,-0.000118 28,-0.00015191,-0.00019743,-0.00616659,-0.00243615,0.00013150,-0.00001 390,-0.00007344,-0.00022660,-0.00004975,-0.00006497,0.00016120,-0.0002 5060,0.00212942,-0.00003763,-0.07311415,0.07125463,-0.00008097,0.08704 694,-0.00084165,0.00052619,0.00000037,-0.00002660,0.00027013,0.0000720 6,-0.00001860,0.00049192,0.00010842,0.00006571,-0.00014497,-0.00002627 ,-0.00057457,0.00080405,-0.00000887,-0.00017123,0.00010887,-0.00019419 ,-0.00018119,0.00008542,0.00016002,-0.00002802,0.00049105,-0.00002998, 0.08385672,-0.30806306,0.00128373,-0.08698059,0.32349184,-0.00048884,0 .00103200,0.00016392,0.00014225,-0.00015651,-0.00015657,-0.00061254,-0 .00030159,0.00015222,-0.00005831,0.00023502,-0.00007504,0.00004537,0.0 0009934,-0.00015797,0.00004682,-0.00027647,0.00021667,-0.00006404,0.00 024586,0.00015205,-0.00001577,-0.00004585,0.00063691,-0.00036444,0.001 11972,-0.05079228,0.00005198,-0.00118699,0.04705378,-0.00608108,0.0012 4824,0.00225117,-0.00031037,-0.00109616,-0.00176253,-0.00002399,-0.000 16545,0.00015973,-0.00001618,0.00022483,-0.00004116,0.00131428,-0.0021 2529,-0.00080710,-0.00009863,0.00022584,0.00004096,-0.00049134,0.00090 287,0.00023017,0.00015066,0.00000528,0.00025645,-0.07717197,-0.0389882 8,-0.06576491,0.00522578,0.00395293,0.00936779,0.09139795,0.00036981,0 .00002864,0.00033923,0.00004831,0.00062667,-0.00007197,0.00012852,0.00 035426,0.00010802,0.00004586,-0.00002453,-0.00021221,0.00068441,0.0007 8319,0.00091100,0.00001299,0.00002309,0.00014246,0.00066361,0.00008289 ,-0.00004244,-0.00011377,-0.00011127,0.00002133,-0.04554100,-0.1195279 1,-0.11293735,-0.01055674,-0.01123889,-0.02408705,0.04726066,0.1213270 9,0.00069245,0.00040163,0.00013941,0.00016600,-0.00002756,0.00053423,0 .00008767,-0.00001115,-0.00006838,0.00014915,-0.00010119,0.00026921,0. 00037844,0.00002422,-0.00000785,-0.00013120,-0.00008053,-0.00024470,-0 .00024256,0.00024431,0.00042313,0.00009672,0.00020608,0.00015183,-0.07 728416,-0.11356260,-0.23926104,0.00180058,0.00236251,0.00274083,0.0788 6479,0.12082357,0.25000602,0.00113016,0.00019971,0.00223822,0.00017842 ,0.00023356,-0.00014644,-0.00009963,-0.00007423,-0.00024389,-0.0002966 3,-0.00013297,-0.00081606,0.00118082,-0.00203906,0.00099560,-0.0004255 2,0.00085212,-0.00026755,-0.00006282,0.00023701,-0.00004811,0.00017604 ,-0.00000787,-0.00027999,-0.06998027,-0.03259841,0.05947635,0.00471574 ,0.00359656,-0.00959199,0.00498481,0.00666320,-0.00834738,0.08416205,- 0.00000560,-0.00018834,0.00062232,0.00014416,-0.00000783,-0.00031933,- 0.00009512,-0.00017818,0.00018611,-0.00045337,0.00032131,-0.00035158,0 .00082455,0.00067375,-0.00091571,0.00065224,0.00015441,0.00007668,0.00 002315,-0.00001187,-0.00014234,-0.00010729,-0.00007685,-0.00004716,-0. 03882073,-0.11235956,0.11143973,-0.00966768,-0.01068631,0.02495124,0.0 0620626,0.00889657,-0.01354176,0.04003183,0.11373098,-0.00099735,-0.00 039004,0.00082287,0.00004163,-0.00008692,0.00013730,0.00005646,-0.0000 2084,-0.00004188,-0.00037015,0.00001595,0.00034761,-0.00058433,0.00017 998,-0.00001574,0.00023650,-0.00026902,0.00049294,0.00012510,0.0000768 0,-0.00023950,-0.00010779,-0.00027858,0.00021698,0.07078607,0.11138360 ,-0.25072781,-0.00148609,-0.00200418,0.00221378,0.00757226,0.01297124, -0.01710436,-0.07285518,-0.11933834,0.26204254,0.00504833,0.00592653,- 0.00663557,0.00014027,0.00009963,-0.00205886,-0.00000560,0.00007708,0. 00005252,-0.00130280,-0.00122674,-0.00246093,0.00534613,0.00237410,-0. 00911661,-0.00110316,0.00294306,-0.00018058,0.00013307,-0.00030590,0.0 0013128,0.00021646,0.00144431,-0.00123311,-0.01722392,-0.01739902,0.03 196222,0.00115433,-0.00063371,0.00045002,0.00080495,-0.00047937,0.0005 6772,-0.00638478,0.00035374,-0.00103560,0.59172002,0.00592980,0.009243 41,-0.00940038,0.00010821,0.00006166,-0.00064031,0.00005008,0.00021634 ,-0.00221175,-0.00122030,-0.00217699,-0.00348196,-0.00938650,-0.022342 88,0.03053938,0.00222633,-0.00521268,-0.00116501,-0.00073010,0.0004908 5,0.00069880,-0.00097408,0.00144701,0.00001867,-0.00556375,0.00004150, 0.00159833,0.00178256,0.00050747,-0.00115568,-0.00005751,-0.00015081,0 .00033420,0.00108016,0.00006686,-0.00055827,-0.04514951,0.55987611,0.0 0580770,0.00817869,-0.03706694,0.00111061,0.00091119,0.00121623,0.0004 9380,0.00138638,0.00112778,-0.00148603,-0.00209476,-0.00165343,-0.0028 4736,0.01235244,-0.00170644,0.00012670,-0.00212804,0.00042845,-0.00001 229,-0.00220064,0.00094394,0.00039894,-0.00102054,0.00032384,0.0126452 7,0.00141753,-0.00175045,-0.00111777,0.00004472,0.00034053,-0.00205691 ,-0.00072112,0.00095042,-0.00204261,-0.00059366,0.00042401,0.04964028, 0.07039330,0.43954310,0.00041703,0.00033801,-0.00117104,0.00064857,0.0 0017406,0.00028948,-0.00015241,0.00001928,0.00012093,0.00031928,-0.000 01874,0.00001919,0.00039690,0.00068948,-0.00079165,0.00025443,0.000019 39,0.00002479,-0.00009111,-0.00009847,0.00004213,0.00058842,-0.0004542 7,0.00009685,0.00102775,-0.00089825,0.00154575,0.00014419,-0.00000815, -0.00008186,0.00006024,0.00004994,-0.00008403,-0.00028997,-0.00004297, -0.00009065,-0.32100566,0.00250474,-0.00891470,0.34290147,0.00016224,0 .00012362,-0.00101035,0.00018430,0.00053177,-0.00007130,0.00031768,-0. 00003160,0.00007967,-0.00005551,-0.00022917,-0.00009846,-0.00184697,0. 00106903,-0.00037500,0.00029402,0.00000145,-0.00008044,-0.00007511,-0. 00022857,0.00000189,0.00035846,-0.00030176,0.00054885,0.00023613,-0.00 160002,0.00257017,-0.00021735,0.00024061,0.00014201,0.00012639,-0.0000 3212,-0.00002205,-0.00101179,0.00050022,-0.00004701,0.00786230,-0.0487 0709,-0.00007085,0.00002692,0.05016181,0.00221096,0.00065741,0.0014557 1,-0.00040430,0.00008467,-0.00084028,-0.00006083,-0.00011620,-0.000149 53,-0.00024836,-0.00004248,0.00008885,0.00071552,-0.00165652,0.0006443 4,-0.00005683,-0.00011081,-0.00004269,-0.00017333,0.00016295,-0.000071 03,-0.00029616,0.00046714,0.00010873,0.00007957,0.00284511,-0.00499054 ,-0.00019715,-0.00004261,-0.00002793,-0.00000716,0.00007560,-0.0000644 6,0.00176997,0.00000987,0.00038620,-0.02033533,0.00025531,-0.04814937, 0.01292934,-0.00165894,0.06009144,-0.00000119,0.00000984,-0.00057789,- 0.00016217,0.00031645,0.00003226,0.00047257,0.00002030,-0.00017523,-0. 00014604,-0.00022015,-0.00010188,-0.00110039,-0.00051418,0.00189786,0. 00074419,-0.00064392,-0.00001414,-0.00007761,0.00007920,0.00000811,0.0 0030140,-0.00015920,0.00016219,0.00137111,-0.00152848,-0.00008297,-0.0 0031964,0.00008216,0.00049259,-0.00012901,-0.00005854,-0.00005023,-0.0 0006642,0.00018430,-0.00008532,-0.08191072,0.09184162,0.00306652,-0.00 774018,0.02963878,0.00149436,0.08270350,0.00021529,0.00056524,-0.00148 362,0.00001715,-0.00002549,0.00013797,0.00001231,0.00064537,0.00024444 ,-0.00018412,0.00023782,-0.00001621,-0.00165737,0.00053110,0.00231160, 0.00032245,-0.00053501,-0.00010103,0.00000018,0.00010070,-0.00008523,0 .00005020,0.00008081,-0.00003024,0.00105493,0.00009682,-0.00087445,-0. 00065982,0.00042763,0.00023254,-0.00010062,-0.00013205,0.00001430,-0.0 0009301,0.00032302,-0.00000346,0.08653800,-0.28773526,-0.00888638,0.00 000077,0.00267210,-0.00022677,-0.09149950,0.31093975,-0.00008668,0.002 37733,0.00134508,-0.00009153,-0.00010286,-0.00014486,0.00024709,-0.000 31217,-0.00085670,0.00004251,-0.00024996,0.00009206,0.00266153,0.00102 484,-0.00499174,-0.00058260,0.00167269,0.00038588,0.00007350,0.0000165 5,-0.00006316,0.00002396,-0.00019705,-0.00002786,-0.00181489,0.0001291 2,0.00063821,0.00047138,-0.00019557,0.00010900,0.00021996,-0.00009364, -0.00008865,-0.00008909,-0.00009253,-0.00004149,0.00712169,-0.01955273 ,-0.04827989,-0.00067445,0.00130242,0.00122197,-0.00601981,0.01215740, 0.06045231,-0.09752953,-0.00934760,-0.01502581,-0.01003346,-0.01949515 ,-0.03208499,0.00208455,0.00379758,0.00895744,0.00209082,0.00586294,0. 00717656,-0.09754047,0.01574182,0.00014500,0.00204524,-0.00953956,-0.0 0117185,0.00235214,-0.00989716,0.00189864,-0.01010797,0.03811592,-0.00 091829,-0.14147062,0.00155457,0.00001113,-0.01926199,-0.00220378,0.000 70440,-0.01936270,0.00074308,0.00195439,-0.01914375,0.00055391,-0.0014 9327,-0.09435371,-0.00762027,0.00765009,-0.01085672,-0.01954451,0.0311 4028,0.00218787,0.00405961,-0.00831365,0.50596217,-0.00932580,-0.10446 673,-0.02147304,-0.00057190,-0.00325062,-0.00179398,-0.01491389,-0.015 84498,-0.03075109,0.00587718,0.00635682,0.01030190,0.01678817,-0.13575 585,0.00006714,0.00801806,-0.02205951,-0.00195295,0.00839169,-0.022383 88,0.00267394,0.00115971,-0.00652201,0.00037461,0.00021604,-0.09153936 ,0.00016837,0.03464973,0.00279253,-0.00078773,-0.01757039,-0.00088308, 0.00266086,-0.01699224,-0.00115379,-0.00176357,-0.00762861,-0.10002382 ,0.01100473,-0.00059081,-0.00307355,0.00208320,-0.01475041,-0.01648427 ,0.02999596,0.00048362,0.50657006,-0.01504509,-0.02165311,-0.12538289, -0.00085322,-0.00141640,-0.00486268,-0.00101673,-0.00136049,-0.0049060 6,-0.01395156,-0.01965478,-0.02738198,0.00052337,-0.00134132,-0.092528 94,-0.01196528,0.02847570,0.00102376,0.01238576,-0.02683494,0.00277471 ,0.00002422,-0.00028893,-0.00238790,-0.00134158,0.00007686,-0.09217918 ,-0.00033982,-0.00009469,-0.00237697,-0.02934231,0.00274463,0.00273664 ,0.03067341,-0.00188592,0.00100065,0.01375769,0.01968503,-0.09913083,0 .00234314,0.00345126,-0.00461472,0.00246677,0.00343211,-0.00465505,0.0 0651290,0.00934708,0.49380219,-0.00111597,-0.00127131,0.00120556,0.000 35486,-0.00006570,0.00026462,-0.00010116,-0.00018498,-0.00001571,0.000 89361,0.00020233,0.00052134,0.00033548,0.00074145,-0.00078182,-0.00006 990,-0.00009294,0.00003823,0.00026310,-0.00019459,-0.00013305,-0.00017 650,-0.00015014,-0.00018762,0.00029513,0.00031526,0.00305274,-0.000115 89,0.00008487,-0.00003944,-0.00059384,-0.00042750,0.00123232,-0.000120 31,0.00008801,0.00008510,-0.09563928,-0.03017253,-0.05698722,-0.007679 25,-0.01805304,-0.03140647,0.00460357,0.00154238,0.00883465,0.00395435 ,0.00894241,0.00451422,0.25647944,-0.00126818,-0.00201174,0.00169237,- 0.00002170,-0.00019051,0.00007847,-0.00022947,0.00026885,0.00027641,0. 00020027,0.00103783,0.00073435,0.00034300,0.00065993,0.00296428,0.0001 0413,-0.00012259,0.00010400,-0.00013212,-0.00081402,0.00121707,0.00005 152,-0.00015222,-0.00011402,0.00072109,0.00072705,0.00025040,-0.000139 69,-0.00020602,-0.00020752,-0.00048959,-0.00002613,0.00030211,-0.00011 214,-0.00007373,0.00007133,-0.03015169,-0.11671680,-0.08026768,-0.0027 1364,-0.00106557,-0.00164337,-0.01377547,-0.01345613,-0.03018843,0.008 91213,0.01027029,0.00640094,0.22018415,0.41007604,0.00328719,0.0046544 3,-0.00428914,-0.00004402,0.00009977,0.00028342,0.00011038,-0.00000786 ,0.00028592,-0.00088024,-0.00124767,-0.00123696,-0.00004271,-0.0003803 2,-0.00124646,0.00009998,-0.00054635,-0.00001375,-0.00023681,0.0004942 8,-0.00031795,-0.00024419,0.00002612,-0.00008655,-0.00032239,-0.000162 06,-0.00127733,0.00009702,-0.00022916,-0.00008801,0.00044840,-0.000091 41,-0.00038273,-0.00055500,-0.00009039,-0.00001670,-0.05389382,-0.0758 6812,-0.20766416,-0.00770835,-0.00396454,-0.00386656,-0.00115965,-0.00 858278,-0.00392504,-0.00672650,-0.00955242,-0.04677243,0.40269526,0.56 698273,1.15300208,0.00043296,0.00049643,-0.00030388,0.00002020,0.00000 936,-0.00001051,-0.00002924,0.00003413,0.00005696,-0.00016575,-0.00005 242,-0.00013623,0.00018916,-0.00028369,0.00016478,0.00000542,0.0000498 3,-0.00000948,-0.00024684,0.00023412,-0.00008184,0.00006802,0.00006171 ,0.00013321,-0.00116565,-0.00062158,0.00001133,0.00008543,0.00002915,0 .00001601,0.00034045,0.00050652,0.00014932,0.00034206,0.00013063,0.000 20260,0.01436606,-0.00464896,-0.00547502,0.00105703,0.00159708,0.00284 592,-0.00073084,0.00038115,-0.00202359,-0.00101621,-0.00218257,0.00065 410,-0.16156744,-0.18148260,-0.33492457,0.14801518,0.00049359,0.000781 07,-0.00042643,0.00005095,-0.00001312,0.00005648,-0.00000757,0.0000352 0,0.00000897,-0.00005196,-0.00020280,-0.00019179,-0.00014106,-0.001477 75,0.00006299,0.00001151,0.00040282,0.00021027,0.00029344,0.00060545,0 .00012248,0.00002433,0.00011852,0.00006464,-0.00076134,-0.00013057,0.0 0018091,0.00006839,0.00010155,0.00014768,0.00044001,0.00000439,-0.0000 2697,0.00016756,0.00006935,0.00006133,-0.00464421,0.01111511,-0.007705 33,0.00100269,-0.00003117,-0.00114355,0.00097720,0.00174785,0.00230864 ,-0.00217715,-0.00254826,0.00091696,-0.18148813,-0.28820454,-0.4715342 4,0.18574174,0.27762692,-0.00011508,-0.00016238,0.00033836,0.00005889, -0.00002212,0.00004427,-0.00004055,0.00004868,0.00004438,0.00006895,0. 00009795,0.00011238,0.00019321,0.00003635,0.00041588,-0.00001166,0.000 13440,0.00010365,-0.00000975,0.00039161,-0.00071105,0.00000342,-0.0000 6433,-0.00010415,-0.00002476,0.00020214,0.00042300,-0.00006302,-0.0000 1932,-0.00010490,0.00037038,0.00012010,-0.00072954,0.00012974,0.000032 77,0.00010260,-0.00673302,-0.00948883,0.00010322,0.00210513,-0.0006973 3,-0.00118016,-0.00135354,0.00175982,-0.00117007,-0.00041649,-0.000603 01,0.00584167,-0.33289273,-0.46865346,-0.88238766,0.33873088,0.4768869 5,0.87885813\\0.00000346,0.00000776,-0.00000287,-0.00000722,0.00000196 ,0.00000526,0.00000403,-0.00000286,0.00000232,0.00000134,0.00000776,-0 .00000470,0.00000105,-0.00000446,-0.00000725,-0.00000395,0.00000498,-0 .00000208,0.00000780,-0.00000386,0.00000870,-0.00000522,-0.00000497,0. 00000305,-0.00000293,0.00000435,-0.00001496,-0.00000140,-0.00000333,-0 .00000282,-0.00000581,0.00000854,0.00000209,0.00000283,0.00000224,-0.0 0000696,-0.00000193,-0.00000943,0.00000990,-0.00000216,0.00000207,-0.0 0000347,0.00000856,-0.00000347,-0.00000555,0.00000009,-0.00000309,0.00 001092,-0.00000671,-0.00000782,-0.00001172,0.00000816,0.00000363,0.000 02015\\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 15 minutes 9.7 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 21:19:36 2013.