Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NitrileFunctionalised\JakeHooton_ NitrileFunctionalised_freq_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------------------------------------------- JakeHooton_NitrileFunctionalised_freq_631Gdp_ultrafine_scfconver9 ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.58617 -0.88703 -1.23731 H -0.36214 -1.42375 -1.23337 H 0.65658 -0.25045 -2.11987 H 1.41788 -1.59082 -1.2159 C 0.58581 -0.8868 1.23756 H 1.4175 -1.59062 1.2165 H 0.656 -0.25006 2.12001 H -0.36252 -1.4235 1.23345 C 1.97481 0.73933 0.00017 H 2.02699 1.35996 -0.89484 H 2.02672 1.36015 0.89506 H 2.79154 0.01794 0.00037 C -0.46837 1.0018 -0.0002 H -0.35396 1.62865 0.8885 H -0.35382 1.62838 -0.88907 N 0.66691 -0.0185 0.00005 C -1.77678 0.35426 -0.0002 N -2.80556 -0.18082 -0.00018 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 0.586165 -0.887031 -1.237314 2 1 0 -0.362144 -1.423753 -1.233370 3 1 0 0.656578 -0.250447 -2.119869 4 1 0 1.417875 -1.590817 -1.215904 5 6 0 0.585808 -0.886800 1.237555 6 1 0 1.417503 -1.590615 1.216498 7 1 0 0.656001 -0.250056 2.120011 8 1 0 -0.362516 -1.423495 1.233452 9 6 0 1.974811 0.739333 0.000169 10 1 0 2.026988 1.359956 -0.894835 11 1 0 2.026718 1.360145 0.895058 12 1 0 2.791540 0.017940 0.000368 13 6 0 -0.468368 1.001800 -0.000199 14 1 0 -0.353958 1.628648 0.888496 15 1 0 -0.353818 1.628375 -0.889068 16 7 0 0.666906 -0.018503 0.000052 17 6 0 -1.776781 0.354260 -0.000197 18 7 0 -2.805561 -0.180819 -0.000183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 H 1.090459 1.788944 0.000000 4 H 1.089731 1.787927 1.786986 0.000000 5 C 2.474869 2.700445 3.417931 2.684667 0.000000 6 H 2.684650 3.032629 3.675106 2.432402 1.089732 7 H 3.417930 3.695856 4.239880 3.675108 1.090458 8 H 2.700458 2.466822 3.695857 3.032678 1.089668 9 C 2.470782 3.414955 2.685510 2.686747 2.470782 10 H 2.691136 3.683964 2.443794 3.030044 3.416431 11 H 3.416431 4.241103 3.682536 3.678998 2.691150 12 H 2.685984 3.680531 3.020844 2.440158 2.685971 13 C 2.492022 2.723105 2.706774 3.428923 2.492014 14 H 3.425134 3.717463 3.688149 4.234719 2.707855 15 H 2.707787 3.071498 2.462873 3.689026 3.425132 16 N 1.513914 2.134245 2.132597 2.124776 1.513912 17 C 2.941900 2.585197 3.283278 3.932823 2.941783 18 N 3.678727 3.005981 4.060089 4.615570 3.678558 6 7 8 9 10 6 H 0.000000 7 H 1.786986 0.000000 8 H 1.787927 1.788945 0.000000 9 C 2.686765 2.685494 3.414954 0.000000 10 H 3.679004 3.682532 4.241101 1.090380 0.000000 11 H 3.030091 2.443793 3.683965 1.090380 1.789893 12 H 2.440164 3.020800 3.680530 1.089704 1.785199 13 C 3.428918 2.706777 2.723078 2.457237 2.674967 14 H 3.689080 2.462961 3.071587 2.646351 2.986866 15 H 4.234723 3.688197 3.717402 2.646441 2.395896 16 N 2.124776 2.132595 2.134242 1.511599 2.133259 17 C 3.932726 3.283125 2.585043 3.771303 4.034905 18 N 4.615421 4.059856 3.005756 4.868125 5.150526 11 12 13 14 15 11 H 0.000000 12 H 1.785199 0.000000 13 C 2.674949 3.405140 0.000000 14 H 2.395779 3.643804 1.093530 0.000000 15 H 2.986972 3.643882 1.093529 1.777564 0.000000 16 N 2.133259 2.124947 1.526390 2.131807 2.131811 17 C 4.034835 4.580684 1.459881 2.106719 2.106724 18 N 5.150432 5.600629 2.619362 3.174000 3.174011 16 17 18 16 N 0.000000 17 C 2.471954 0.000000 18 N 3.476259 1.159611 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586165 -0.887031 -1.237314 2 1 0 -0.362144 -1.423753 -1.233370 3 1 0 0.656578 -0.250447 -2.119869 4 1 0 1.417875 -1.590817 -1.215904 5 6 0 0.585808 -0.886800 1.237555 6 1 0 1.417503 -1.590615 1.216498 7 1 0 0.656001 -0.250056 2.120011 8 1 0 -0.362516 -1.423495 1.233452 9 6 0 1.974811 0.739333 0.000169 10 1 0 2.026988 1.359956 -0.894835 11 1 0 2.026718 1.360145 0.895058 12 1 0 2.791540 0.017940 0.000368 13 6 0 -0.468368 1.001800 -0.000199 14 1 0 -0.353958 1.628648 0.888496 15 1 0 -0.353818 1.628375 -0.889068 16 7 0 0.666906 -0.018503 0.000052 17 6 0 -1.776781 0.354260 -0.000197 18 7 0 -2.805561 -0.180819 -0.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765567 1.7564343 1.7396942 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058384023 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 15 cycles NFock= 15 Conv=0.53D-09 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.81D+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= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 24 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.05D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 4.84D-13 1.52D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.55D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.99D-15 Solved reduced A of dimension 298 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66834 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02096 -0.02024 -0.01671 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39365 0.41893 0.44265 0.47140 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57856 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63650 0.64204 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68246 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82388 0.99769 1.02748 1.09796 Alpha virt. eigenvalues -- 1.24653 1.25279 1.26100 1.26315 1.29061 Alpha virt. eigenvalues -- 1.30688 1.34489 1.37104 1.45173 1.52359 Alpha virt. eigenvalues -- 1.55027 1.60003 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68697 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83826 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94657 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16829 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38772 2.40795 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45535 2.46555 2.47905 2.49433 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67044 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03127 3.03352 3.15004 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22347 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09732 4.30694 Alpha virt. eigenvalues -- 4.32285 4.33551 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953232 0.387883 0.388589 0.389953 -0.044242 -0.003285 2 H 0.387883 0.469174 -0.021643 -0.020525 -0.002683 -0.000364 3 H 0.388589 -0.021643 0.497750 -0.022774 0.003663 0.000030 4 H 0.389953 -0.020525 -0.022774 0.490776 -0.003285 0.003274 5 C -0.044242 -0.002683 0.003663 -0.003285 4.953240 0.389952 6 H -0.003285 -0.000364 0.000030 0.003274 0.389952 0.490778 7 H 0.003663 0.000029 -0.000188 0.000030 0.388590 -0.022774 8 H -0.002683 0.002661 0.000029 -0.000363 0.387882 -0.020524 9 C -0.043507 0.003515 -0.002727 -0.002941 -0.043507 -0.002941 10 H -0.002931 0.000025 0.003106 -0.000404 0.003738 0.000032 11 H 0.003738 -0.000174 0.000011 0.000032 -0.002931 -0.000404 12 H -0.003011 -0.000007 -0.000379 0.002967 -0.003011 0.002967 13 C -0.042347 -0.006125 -0.001305 0.003877 -0.042349 0.003877 14 H 0.003579 0.000103 0.000016 -0.000144 -0.002918 -0.000047 15 H -0.002918 -0.000257 0.003120 -0.000047 0.003579 -0.000144 16 N 0.229811 -0.027983 -0.029743 -0.028148 0.229812 -0.028148 17 C -0.005725 0.009683 -0.001204 0.000176 -0.005726 0.000176 18 N -0.001583 0.002226 -0.000019 0.000025 -0.001584 0.000025 7 8 9 10 11 12 1 C 0.003663 -0.002683 -0.043507 -0.002931 0.003738 -0.003011 2 H 0.000029 0.002661 0.003515 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000029 -0.002727 0.003106 0.000011 -0.000379 4 H 0.000030 -0.000363 -0.002941 -0.000404 0.000032 0.002967 5 C 0.388590 0.387882 -0.043507 0.003738 -0.002931 -0.003011 6 H -0.022774 -0.020524 -0.002941 0.000032 -0.000404 0.002967 7 H 0.497749 -0.021642 -0.002727 0.000011 0.003106 -0.000379 8 H -0.021642 0.469170 0.003515 -0.000174 0.000025 -0.000007 9 C -0.002727 0.003515 4.926301 0.389360 0.389360 0.391930 10 H 0.000011 -0.000174 0.389360 0.495958 -0.023096 -0.022244 11 H 0.003106 0.000025 0.389360 -0.023096 0.495957 -0.022244 12 H -0.000379 -0.000007 0.391930 -0.022244 -0.022244 0.488269 13 C -0.001304 -0.006127 -0.045881 -0.003098 -0.003099 0.003615 14 H 0.003120 -0.000257 -0.002247 -0.000471 0.003455 -0.000018 15 H 0.000016 0.000103 -0.002246 0.003455 -0.000470 -0.000018 16 N -0.029744 -0.027983 0.234963 -0.028730 -0.028730 -0.028044 17 C -0.001204 0.009686 0.004182 0.000126 0.000126 -0.000216 18 N -0.000019 0.002227 -0.000043 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042347 0.003579 -0.002918 0.229811 -0.005725 -0.001583 2 H -0.006125 0.000103 -0.000257 -0.027983 0.009683 0.002226 3 H -0.001305 0.000016 0.003120 -0.029743 -0.001204 -0.000019 4 H 0.003877 -0.000144 -0.000047 -0.028148 0.000176 0.000025 5 C -0.042349 -0.002918 0.003579 0.229812 -0.005726 -0.001584 6 H 0.003877 -0.000047 -0.000144 -0.028148 0.000176 0.000025 7 H -0.001304 0.003120 0.000016 -0.029744 -0.001204 -0.000019 8 H -0.006127 -0.000257 0.000103 -0.027983 0.009686 0.002227 9 C -0.045881 -0.002247 -0.002246 0.234963 0.004182 -0.000043 10 H -0.003098 -0.000471 0.003455 -0.028730 0.000126 0.000001 11 H -0.003099 0.003455 -0.000470 -0.028730 0.000126 0.000001 12 H 0.003615 -0.000018 -0.000018 -0.028044 -0.000216 0.000000 13 C 5.056424 0.386248 0.386245 0.221233 0.258826 -0.080166 14 H 0.386248 0.471657 -0.020930 -0.031024 -0.029260 -0.000375 15 H 0.386245 -0.020930 0.471656 -0.031024 -0.029257 -0.000374 16 N 0.221233 -0.031024 -0.031024 6.853272 -0.037546 -0.001096 17 C 0.258826 -0.029260 -0.029257 -0.037546 4.680696 0.792328 18 N -0.080166 -0.000375 -0.000374 -0.001096 0.792328 6.682902 Mulliken charges: 1 1 C -0.208216 2 H 0.204460 3 H 0.183667 4 H 0.187521 5 C -0.208217 6 H 0.187519 7 H 0.183668 8 H 0.204462 9 C -0.194358 10 H 0.185337 11 H 0.185337 12 H 0.189829 13 C -0.088544 14 H 0.219513 15 H 0.219513 16 N -0.411148 17 C 0.354133 18 N -0.394476 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367433 5 C 0.367432 9 C 0.366145 13 C 0.350481 16 N -0.411148 17 C 0.354133 18 N -0.394476 APT charges: 1 1 C 0.163495 2 H 0.072379 3 H 0.053178 4 H 0.059283 5 C 0.163486 6 H 0.059282 7 H 0.053179 8 H 0.072383 9 C 0.196354 10 H 0.054115 11 H 0.054114 12 H 0.057173 13 C 0.364636 14 H 0.057250 15 H 0.057252 16 N -0.362119 17 C -0.058241 18 N -0.117199 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348334 5 C 0.348330 9 C 0.361756 13 C 0.479138 16 N -0.362119 17 C -0.058241 18 N -0.117199 Electronic spatial extent (au): = 802.2013 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0108 Z= 0.0003 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9027 YY= -33.6705 ZZ= -34.6166 XY= -1.8537 XZ= -0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5061 YY= 2.7261 ZZ= 1.7800 XY= -1.8537 XZ= -0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0479 YYY= 1.2371 ZZZ= 0.0012 XYY= 5.5353 XXY= 5.1570 XXZ= 0.0021 XZZ= 5.7462 YZZ= -0.9983 YYZ= 0.0001 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2159 YYYY= -189.5973 ZZZZ= -178.0678 XXXY= -9.8135 XXXZ= -0.0171 YYYX= -3.0996 YYYZ= 0.0021 ZZZX= -0.0180 ZZZY= -0.0012 XXYY= -126.8878 XXZZ= -134.7303 YYZZ= -55.9446 XXYZ= -0.0013 YYXZ= -0.0048 ZZXY= -0.0609 N-N= 3.159058384023D+02 E-N=-1.330070659308D+03 KE= 3.033943337949D+02 Exact polarizability: 70.476 4.180 54.501 0.001 0.000 52.336 Approx polarizability: 102.549 12.615 79.839 0.000 0.000 72.360 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 --- -2.2604 -0.0006 -0.0003 0.0004 7.1270 9.6736 Low frequencies --- 91.7834 154.0362 210.9247 Diagonal vibrational polarizability: 6.5984161 7.1871702 21.2188122 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 -- 91.7784 154.0361 210.9243 Red. masses -- 3.0513 5.3774 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1552 8.5318 0.3910 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.07 0.19 -0.08 0.01 0.02 0.01 -0.01 2 1 0.10 0.10 -0.24 0.26 -0.21 0.01 0.16 -0.23 0.12 3 1 0.37 0.01 -0.05 0.10 -0.08 0.00 -0.28 0.05 -0.01 4 1 0.08 -0.07 0.08 0.29 0.04 0.01 0.21 0.22 -0.17 5 6 -0.15 -0.01 -0.07 0.19 -0.08 -0.01 -0.02 -0.01 -0.01 6 1 -0.08 0.07 0.08 0.29 0.04 -0.01 -0.21 -0.22 -0.17 7 1 -0.37 -0.01 -0.05 0.10 -0.08 0.00 0.28 -0.05 -0.01 8 1 -0.10 -0.10 -0.24 0.26 -0.21 -0.01 -0.16 0.23 0.12 9 6 0.00 0.00 0.12 -0.05 0.13 0.00 0.00 0.00 0.03 10 1 0.06 0.09 0.19 -0.15 0.14 0.00 0.17 -0.26 -0.15 11 1 -0.06 -0.09 0.19 -0.15 0.14 0.00 -0.17 0.26 -0.15 12 1 0.00 0.00 0.10 0.06 0.26 0.00 0.00 0.00 0.40 13 6 0.00 0.00 -0.19 -0.04 -0.17 0.00 0.00 0.00 -0.02 14 1 0.04 0.16 -0.31 -0.07 -0.16 0.00 -0.02 -0.01 0.00 15 1 -0.04 -0.16 -0.31 -0.07 -0.16 0.00 0.02 0.01 0.00 16 7 0.00 0.00 -0.05 0.06 -0.06 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.02 -0.08 -0.10 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 0.26 -0.30 0.33 0.00 0.00 0.00 0.04 4 5 6 A A A Frequencies -- 283.9912 285.2896 327.7549 Red. masses -- 1.0428 1.0463 2.9801 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0880 0.0614 0.7249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.16 -0.08 2 1 -0.11 0.20 -0.14 -0.15 0.31 -0.22 0.02 0.12 -0.10 3 1 0.24 -0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 0.01 4 1 -0.15 -0.16 0.11 -0.21 -0.25 0.20 0.03 0.19 -0.24 5 6 0.01 -0.01 -0.01 0.02 0.01 0.01 0.00 0.16 0.08 6 1 0.15 0.16 0.11 -0.21 -0.25 -0.20 0.03 0.19 0.24 7 1 -0.24 0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 -0.01 8 1 0.11 -0.20 -0.14 -0.15 0.31 0.22 0.02 0.12 0.10 9 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.16 -0.17 0.00 10 1 0.18 -0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 11 1 -0.18 0.35 -0.25 0.01 0.01 0.00 0.30 -0.18 0.00 12 1 0.00 0.00 0.43 0.00 0.00 0.00 0.00 -0.35 0.00 13 6 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 14 1 0.01 -0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 15 1 -0.01 0.04 0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 16 7 0.00 0.00 -0.01 0.01 0.01 0.00 0.03 0.04 0.00 17 6 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.02 -0.18 0.00 18 7 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.13 0.01 0.00 7 8 9 A A A Frequencies -- 352.1282 378.2366 416.7159 Red. masses -- 2.8548 2.6804 3.5577 Frc consts -- 0.2086 0.2259 0.3640 IR Inten -- 0.0357 0.0473 0.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.04 -0.02 0.05 0.00 0.02 -0.16 0.01 -0.01 2 1 0.28 -0.19 -0.10 0.04 0.01 -0.05 -0.24 0.16 0.13 3 1 0.20 -0.06 -0.03 0.13 -0.01 0.02 -0.22 0.03 0.00 4 1 0.31 0.09 0.10 0.04 -0.02 0.09 -0.27 -0.11 -0.16 5 6 -0.19 0.04 -0.02 -0.05 0.00 0.02 -0.16 0.01 0.01 6 1 -0.31 -0.09 0.10 -0.04 0.02 0.09 -0.27 -0.11 0.16 7 1 -0.20 0.06 -0.03 -0.13 0.01 0.02 -0.22 0.03 0.00 8 1 -0.28 0.19 -0.10 -0.04 -0.01 -0.05 -0.24 0.16 -0.13 9 6 0.00 0.00 -0.16 0.00 0.00 -0.08 -0.01 0.16 0.00 10 1 -0.13 -0.02 -0.18 -0.10 0.01 -0.07 -0.15 0.18 0.00 11 1 0.13 0.02 -0.18 0.10 -0.01 -0.07 -0.15 0.18 0.00 12 1 0.00 0.00 -0.26 0.00 0.00 -0.18 0.13 0.33 0.00 13 6 0.00 0.00 0.13 0.00 0.00 0.10 0.12 -0.11 0.00 14 1 0.12 -0.09 0.18 -0.22 -0.38 0.41 0.03 -0.10 0.00 15 1 -0.12 0.09 0.18 0.22 0.38 0.41 0.03 -0.10 0.00 16 7 0.00 0.00 -0.03 0.00 0.00 0.01 0.08 -0.02 0.00 17 6 0.00 0.00 0.20 0.00 0.00 -0.31 0.21 -0.24 0.00 18 7 0.00 0.00 -0.07 0.00 0.00 0.16 0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.4701 442.9595 570.7211 Red. masses -- 2.6563 2.2901 4.0959 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9267 0.0323 1.7441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.18 -0.03 -0.15 -0.09 -0.05 -0.03 -0.07 2 1 -0.04 -0.03 0.38 -0.04 -0.14 0.04 -0.14 0.13 0.09 3 1 -0.08 -0.29 0.01 -0.05 -0.28 -0.18 -0.17 0.05 -0.02 4 1 -0.06 -0.08 0.30 -0.03 -0.16 0.01 -0.15 -0.16 -0.31 5 6 -0.03 -0.05 -0.18 0.03 0.15 -0.09 -0.05 -0.03 0.07 6 1 -0.06 -0.08 -0.30 0.03 0.16 0.01 -0.15 -0.16 0.31 7 1 -0.08 -0.29 -0.01 0.05 0.28 -0.18 -0.17 0.05 0.02 8 1 -0.04 -0.03 -0.38 0.04 0.14 0.04 -0.14 0.13 -0.09 9 6 0.17 0.02 0.00 0.00 0.00 0.14 0.22 0.15 0.00 10 1 0.26 0.00 -0.01 0.20 0.14 0.26 0.10 0.16 0.00 11 1 0.26 0.00 0.01 -0.20 -0.14 0.26 0.10 0.16 0.00 12 1 0.06 -0.11 0.00 0.00 0.00 0.24 0.32 0.26 0.00 13 6 -0.06 0.06 0.00 0.00 0.00 0.08 0.02 -0.11 0.00 14 1 -0.14 0.07 0.01 0.05 -0.25 0.25 0.11 -0.11 -0.02 15 1 -0.14 0.07 -0.01 -0.05 0.25 0.25 0.11 -0.11 0.02 16 7 0.05 0.15 0.00 0.00 0.00 -0.15 0.19 -0.09 0.00 17 6 -0.02 -0.08 0.00 0.00 0.00 0.03 -0.24 0.22 0.00 18 7 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.12 0.00 13 14 15 A A A Frequencies -- 745.7293 895.3669 911.6695 Red. masses -- 4.2057 3.2326 2.6635 Frc consts -- 1.3780 1.5269 1.3043 IR Inten -- 0.2547 28.0459 19.5096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 0.23 0.05 0.01 0.05 0.01 0.13 0.14 2 1 0.00 0.19 0.23 -0.05 0.20 0.21 0.02 0.11 0.21 3 1 -0.02 0.18 0.25 -0.09 0.10 0.10 -0.03 -0.07 -0.01 4 1 -0.03 0.11 0.12 -0.08 -0.16 -0.27 -0.03 0.07 0.16 5 6 0.01 0.16 -0.23 0.05 0.01 -0.05 -0.01 -0.13 0.14 6 1 -0.03 0.11 -0.12 -0.08 -0.16 0.27 0.03 -0.07 0.16 7 1 -0.02 0.18 -0.25 -0.09 0.10 -0.10 0.03 0.07 -0.01 8 1 0.00 0.19 -0.23 -0.05 0.20 -0.21 -0.02 -0.11 0.21 9 6 -0.13 -0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 -0.05 10 1 -0.13 -0.09 0.00 -0.32 -0.07 0.03 0.23 0.15 0.07 11 1 -0.13 -0.09 0.00 -0.32 -0.07 -0.03 -0.23 -0.15 0.07 12 1 -0.13 -0.08 0.00 0.17 0.22 0.00 0.00 0.00 0.08 13 6 0.14 -0.27 0.00 -0.06 0.25 0.00 0.00 0.00 -0.14 14 1 0.22 -0.25 -0.03 0.00 0.19 0.04 0.09 -0.46 0.17 15 1 0.22 -0.25 0.03 0.00 0.19 -0.04 -0.09 0.46 0.17 16 7 0.03 -0.05 0.00 0.23 -0.11 0.00 0.00 0.00 -0.21 17 6 -0.06 0.10 0.00 -0.02 -0.07 0.00 0.00 0.00 0.07 18 7 0.00 -0.03 0.00 -0.07 -0.02 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 963.1918 990.3409 1008.2316 Red. masses -- 2.8950 2.9501 1.5834 Frc consts -- 1.5824 1.7047 0.9483 IR Inten -- 14.4420 20.3089 2.1666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.12 -0.04 0.01 0.02 -0.02 0.06 0.02 2 1 0.03 -0.10 -0.28 0.05 -0.15 -0.21 0.06 -0.09 0.05 3 1 0.09 0.26 0.30 0.10 0.05 0.06 0.06 -0.18 -0.15 4 1 0.06 0.12 -0.02 0.09 0.16 0.16 0.03 0.12 0.28 5 6 -0.03 0.02 -0.12 -0.04 0.01 -0.02 0.02 -0.06 0.02 6 1 0.06 0.12 0.02 0.09 0.16 -0.16 -0.03 -0.12 0.28 7 1 0.09 0.26 -0.30 0.10 0.05 -0.06 -0.06 0.18 -0.15 8 1 0.03 -0.10 0.28 0.05 -0.15 0.21 -0.06 0.09 0.05 9 6 0.18 0.04 0.00 0.06 0.02 0.00 0.00 0.00 -0.04 10 1 -0.11 0.07 0.00 -0.09 0.05 0.01 0.19 0.13 0.06 11 1 -0.11 0.07 0.00 -0.09 0.05 -0.01 -0.19 -0.13 0.06 12 1 0.38 0.26 0.00 0.18 0.15 0.00 0.00 0.00 0.11 13 6 -0.17 0.04 0.00 0.28 0.16 0.00 0.00 0.00 0.16 14 1 -0.16 -0.01 0.03 0.46 0.12 0.00 0.12 0.45 -0.17 15 1 -0.16 -0.01 -0.03 0.46 0.12 0.00 -0.12 -0.45 -0.17 16 7 -0.10 -0.22 0.00 -0.10 -0.04 0.00 0.00 0.00 -0.09 17 6 0.06 0.00 0.00 -0.07 -0.10 0.00 0.00 0.00 -0.08 18 7 0.07 0.04 0.00 -0.16 -0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.7249 1139.6084 1139.7445 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0153 IR Inten -- 0.0081 0.1502 1.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.04 -0.08 0.03 -0.03 0.03 -0.04 0.04 2 1 0.00 0.12 0.36 0.08 -0.26 -0.16 -0.05 0.11 -0.04 3 1 -0.11 -0.26 -0.27 0.17 -0.14 -0.13 -0.07 0.17 0.19 4 1 -0.10 -0.11 0.09 0.09 0.25 0.39 -0.03 -0.12 -0.27 5 6 -0.04 -0.05 -0.04 0.08 -0.03 -0.03 0.03 -0.04 -0.04 6 1 0.10 0.11 0.09 -0.09 -0.25 0.39 -0.03 -0.12 0.27 7 1 0.11 0.26 -0.27 -0.16 0.14 -0.13 -0.07 0.17 -0.19 8 1 0.00 -0.12 0.36 -0.08 0.26 -0.16 -0.05 0.11 0.04 9 6 0.00 0.00 0.08 0.00 0.00 0.02 -0.04 0.11 0.00 10 1 -0.30 -0.23 -0.10 -0.07 -0.05 -0.02 0.36 -0.03 -0.08 11 1 0.30 0.23 -0.10 0.07 0.05 -0.02 0.36 -0.03 0.08 12 1 0.00 0.00 -0.18 0.00 0.00 -0.04 -0.45 -0.35 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 14 1 0.00 0.01 0.00 -0.28 -0.11 0.05 0.13 0.01 0.01 15 1 0.00 -0.01 0.00 0.28 0.11 0.05 0.13 0.01 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.04 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.02 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.9519 1259.4088 1295.7288 Red. masses -- 1.2963 1.8140 1.9422 Frc consts -- 1.1404 1.6952 1.9212 IR Inten -- 0.0166 1.1205 0.3125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.06 0.09 -0.03 -0.09 0.05 -0.01 2 1 0.01 -0.11 -0.20 0.06 0.09 0.35 0.10 -0.28 -0.08 3 1 0.09 0.08 0.11 -0.16 -0.27 -0.32 0.24 -0.13 -0.12 4 1 0.06 0.12 0.02 -0.17 -0.17 0.13 0.05 0.23 0.29 5 6 0.05 0.01 0.04 0.06 0.09 0.03 -0.09 0.05 0.01 6 1 -0.06 -0.12 0.02 -0.17 -0.17 -0.13 0.05 0.23 -0.29 7 1 -0.09 -0.08 0.11 -0.16 -0.27 0.32 0.24 -0.13 0.12 8 1 -0.01 0.11 -0.20 0.06 0.09 -0.35 0.10 -0.28 0.08 9 6 0.00 0.00 0.10 0.04 0.04 0.00 -0.07 0.07 0.00 10 1 -0.28 -0.24 -0.08 0.02 -0.01 -0.03 0.26 -0.08 -0.09 11 1 0.28 0.24 -0.08 0.02 -0.01 0.03 0.26 -0.08 0.09 12 1 0.00 0.00 -0.19 -0.02 -0.04 0.00 -0.28 -0.17 0.00 13 6 0.00 0.00 0.01 -0.05 0.04 0.00 -0.04 0.03 0.00 14 1 0.48 -0.06 -0.02 0.23 -0.06 0.02 0.03 -0.04 0.04 15 1 -0.48 0.06 -0.02 0.23 -0.06 -0.02 0.03 -0.04 -0.04 16 7 0.00 0.00 -0.08 -0.11 -0.14 0.00 0.17 -0.12 0.00 17 6 0.00 0.00 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.9508 1394.9879 1453.8476 Red. masses -- 1.4947 1.3785 1.1411 Frc consts -- 1.5647 1.5805 1.4211 IR Inten -- 3.3822 7.8167 8.3815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 -0.01 -0.01 0.01 0.00 -0.05 -0.05 2 1 0.03 -0.05 0.14 -0.02 -0.01 -0.08 -0.13 0.20 0.33 3 1 0.01 -0.04 -0.09 0.04 -0.01 0.01 0.02 0.33 0.23 4 1 -0.03 -0.01 0.16 0.03 0.04 -0.07 0.15 0.16 0.33 5 6 0.01 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.05 -0.05 6 1 0.03 0.01 0.16 0.03 0.04 0.07 -0.15 -0.16 0.33 7 1 -0.01 0.04 -0.09 0.04 -0.01 -0.01 -0.02 -0.33 0.23 8 1 -0.03 0.05 0.14 -0.02 -0.01 0.08 0.13 -0.20 0.33 9 6 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.00 0.00 0.01 10 1 0.10 0.17 0.06 0.06 0.08 0.08 0.00 -0.02 -0.01 11 1 -0.10 -0.17 0.06 0.06 0.08 -0.08 0.00 0.02 -0.01 12 1 0.00 0.00 0.23 0.15 0.14 0.00 0.00 0.00 -0.04 13 6 0.00 0.00 -0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 14 1 0.56 -0.20 0.02 0.63 -0.18 0.01 -0.03 0.02 0.00 15 1 -0.56 0.20 0.02 0.63 -0.18 -0.01 0.03 -0.02 0.00 16 7 0.00 0.00 0.16 0.02 0.08 0.00 0.00 0.00 -0.04 17 6 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.6865 1475.4696 1484.5816 Red. masses -- 1.1439 1.0919 1.0426 Frc consts -- 1.4261 1.4005 1.3539 IR Inten -- 8.3495 2.7457 0.2259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 -0.01 0.00 0.01 -0.02 -0.02 0.02 2 1 -0.06 0.11 0.23 0.00 -0.01 0.03 -0.12 0.18 0.13 3 1 -0.02 0.20 0.13 0.11 -0.08 -0.05 0.28 -0.18 -0.09 4 1 0.06 0.06 0.23 0.01 0.02 -0.15 0.21 0.25 -0.26 5 6 0.00 -0.02 0.04 -0.01 0.00 -0.01 0.02 0.02 0.02 6 1 0.06 0.06 -0.23 0.01 0.02 0.15 -0.21 -0.25 -0.26 7 1 -0.02 0.20 -0.13 0.11 -0.08 0.05 -0.28 0.18 -0.09 8 1 -0.06 0.11 -0.23 0.00 -0.01 -0.03 0.12 -0.18 0.13 9 6 -0.07 -0.04 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.03 10 1 0.42 0.12 0.12 0.07 0.21 0.16 -0.24 0.10 0.03 11 1 0.42 0.12 -0.12 0.07 0.21 -0.16 0.24 -0.10 0.03 12 1 0.28 0.35 0.00 -0.01 -0.02 0.00 0.00 0.00 0.38 13 6 0.01 0.00 0.00 0.04 0.07 0.00 0.00 0.00 0.00 14 1 -0.05 0.05 -0.03 -0.15 -0.46 0.38 -0.01 0.00 0.00 15 1 -0.05 0.05 0.03 -0.15 -0.46 -0.38 0.01 0.00 0.00 16 7 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.1905 1495.8939 1502.5330 Red. masses -- 1.0604 1.0398 1.1345 Frc consts -- 1.3967 1.3708 1.5090 IR Inten -- 3.4114 0.3092 2.5588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.03 0.02 -0.01 0.00 -0.04 -0.04 2 1 0.06 -0.12 0.26 0.15 -0.27 0.33 -0.17 0.26 0.22 3 1 0.19 0.17 0.12 0.41 0.09 0.08 0.03 0.14 0.09 4 1 -0.04 -0.04 0.03 -0.11 -0.11 -0.21 0.21 0.22 0.19 5 6 -0.01 0.00 0.03 0.03 -0.02 -0.01 0.00 -0.04 0.04 6 1 -0.04 -0.04 -0.03 0.11 0.11 -0.21 0.21 0.22 -0.19 7 1 0.19 0.17 -0.12 -0.41 -0.09 0.08 0.03 0.14 -0.09 8 1 0.06 -0.12 -0.26 -0.15 0.27 0.33 -0.17 0.26 -0.22 9 6 0.04 -0.02 0.00 0.00 0.00 0.01 0.05 0.04 0.00 10 1 -0.17 0.35 0.24 0.13 -0.05 -0.02 -0.23 -0.20 -0.17 11 1 -0.17 0.35 -0.24 -0.13 0.05 -0.02 -0.23 -0.20 0.17 12 1 -0.26 -0.33 0.00 0.00 0.00 -0.20 -0.11 -0.15 0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 14 1 0.05 0.12 -0.09 -0.02 0.01 0.00 0.06 -0.18 0.13 15 1 0.05 0.12 0.09 0.02 -0.01 0.00 0.06 -0.18 -0.13 16 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.0003 1520.3390 1532.5330 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4790 46.6835 60.7363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.00 0.02 -0.01 0.01 -0.02 2 1 0.12 -0.20 0.02 -0.11 0.18 0.15 0.14 -0.25 0.27 3 1 -0.04 0.17 0.11 0.31 -0.24 -0.13 0.30 0.13 0.11 4 1 -0.17 -0.19 0.10 0.20 0.24 -0.33 -0.14 -0.15 -0.16 5 6 0.00 -0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.01 0.02 6 1 0.17 0.19 0.10 0.20 0.24 0.33 -0.14 -0.15 0.16 7 1 0.04 -0.17 0.11 0.31 -0.24 0.13 0.30 0.13 -0.11 8 1 -0.12 0.20 0.02 -0.11 0.18 -0.15 0.14 -0.25 -0.27 9 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 10 1 -0.39 0.12 0.04 0.06 0.02 0.02 0.01 -0.28 -0.20 11 1 0.39 -0.12 0.04 0.06 0.02 -0.02 0.01 -0.28 0.20 12 1 0.00 0.00 0.55 0.04 0.05 0.00 0.15 0.18 0.00 13 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 14 1 -0.06 0.02 0.00 -0.01 0.18 -0.13 0.00 -0.06 0.04 15 1 0.06 -0.02 0.00 -0.01 0.18 0.13 0.00 -0.06 -0.04 16 7 0.00 0.00 -0.04 -0.03 -0.03 0.00 -0.03 0.04 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 37 38 39 A A A Frequencies -- 2384.6088 3086.9336 3089.1671 Red. masses -- 12.6092 1.0422 1.0427 Frc consts -- 42.2448 5.8515 5.8625 IR Inten -- 7.6476 0.7150 0.0925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 2 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.19 0.11 0.00 3 1 0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 -0.16 0.21 4 1 0.00 0.00 0.00 0.04 -0.04 0.00 -0.18 0.15 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 6 1 0.00 0.00 0.00 0.04 -0.04 0.00 -0.18 0.15 0.01 7 1 0.00 0.00 0.00 0.00 0.03 0.05 -0.02 -0.16 -0.21 8 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.19 0.11 0.00 9 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 10 1 0.00 0.00 0.00 -0.01 -0.26 0.37 0.01 0.15 -0.23 11 1 0.00 0.00 0.00 -0.01 -0.26 -0.37 0.01 0.15 0.23 12 1 0.00 0.00 0.00 -0.30 0.28 0.00 0.20 -0.18 0.00 13 6 -0.09 -0.05 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 14 1 -0.04 -0.04 0.01 0.05 0.25 0.37 0.05 0.26 0.39 15 1 -0.04 -0.04 -0.01 0.05 0.25 -0.37 0.05 0.26 -0.39 16 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.71 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7117 3096.2334 3144.3574 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8514 6.4601 IR Inten -- 0.4446 0.3141 2.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 2 1 0.34 0.19 -0.01 0.28 0.16 0.00 0.01 0.01 0.00 3 1 -0.03 -0.26 0.34 -0.02 -0.21 0.28 0.00 0.01 -0.01 4 1 -0.31 0.26 -0.01 -0.24 0.20 -0.01 -0.01 0.01 0.00 5 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 6 1 0.31 -0.26 -0.01 -0.24 0.20 0.01 0.01 -0.01 0.00 7 1 0.03 0.26 0.34 -0.02 -0.21 -0.28 0.00 -0.01 -0.01 8 1 -0.34 -0.19 -0.01 0.28 0.16 0.00 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 -0.01 -0.15 0.23 0.00 0.02 -0.02 11 1 0.00 -0.01 -0.01 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 12 1 0.00 0.00 0.00 -0.18 0.17 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.10 14 1 0.00 -0.01 -0.01 -0.03 -0.15 -0.22 0.08 0.40 0.57 15 1 0.00 0.01 -0.01 -0.03 -0.15 0.22 -0.08 -0.40 0.57 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.8730 3191.8182 3192.3786 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6602 IR Inten -- 0.0071 0.0755 0.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 -0.04 0.03 -0.01 0.05 -0.03 2 1 0.10 0.05 0.00 0.10 0.05 0.00 -0.11 -0.05 0.00 3 1 0.02 0.17 -0.23 0.03 0.24 -0.32 -0.03 -0.27 0.37 4 1 -0.16 0.13 0.00 -0.26 0.21 -0.01 0.28 -0.23 0.01 5 6 0.00 0.03 0.02 0.01 -0.04 -0.03 0.01 -0.05 -0.03 6 1 0.16 -0.13 0.00 -0.25 0.21 0.01 -0.28 0.23 0.01 7 1 -0.02 -0.17 -0.23 0.03 0.24 0.32 0.03 0.27 0.37 8 1 -0.10 -0.05 0.00 0.10 0.05 0.00 0.11 0.05 0.00 9 6 0.00 0.00 -0.08 -0.03 0.05 0.00 0.00 0.00 -0.05 10 1 -0.02 -0.34 0.49 -0.01 -0.13 0.21 -0.01 -0.21 0.30 11 1 0.02 0.34 0.49 -0.01 -0.13 -0.21 0.01 0.21 0.30 12 1 0.00 0.00 -0.01 0.41 -0.37 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.02 0.03 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 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 46 47 48 A A A Frequencies -- 3196.0833 3197.2906 3201.2405 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6976 IR Inten -- 0.0380 0.0016 0.3446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 0.07 0.01 -0.01 -0.07 0.00 0.00 2 1 -0.23 -0.12 0.00 -0.49 -0.28 0.01 0.45 0.26 -0.01 3 1 -0.02 -0.22 0.30 0.00 -0.08 0.11 -0.01 0.03 -0.04 4 1 0.14 -0.11 0.00 -0.30 0.26 -0.02 0.34 -0.29 0.02 5 6 0.01 0.04 0.03 -0.07 -0.01 -0.01 -0.07 0.00 0.00 6 1 0.14 -0.11 0.00 0.30 -0.26 -0.02 0.34 -0.29 -0.02 7 1 -0.02 -0.22 -0.30 0.00 0.08 0.11 -0.01 0.03 0.04 8 1 -0.23 -0.12 0.00 0.49 0.28 0.01 0.45 0.26 0.01 9 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 10 1 -0.01 -0.15 0.23 0.00 -0.02 0.02 0.00 -0.04 0.06 11 1 -0.01 -0.15 -0.23 0.00 0.02 0.02 0.00 -0.04 -0.06 12 1 0.44 -0.40 0.00 0.00 0.00 0.00 0.13 -0.12 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 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 -- 403.153881027.502841037.38991 X 1.00000 0.00313 -0.00008 Y -0.00313 1.00000 0.00010 Z 0.00008 -0.00010 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47656 1.75643 1.73969 Zero-point vibrational energy 426584.8 (Joules/Mol) 101.95622 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.05 221.62 303.47 408.60 410.47 (Kelvin) 471.57 506.63 544.20 599.56 626.54 637.32 821.14 1072.94 1288.23 1311.69 1385.82 1424.88 1450.62 1550.60 1639.64 1639.84 1758.11 1812.01 1864.26 1917.82 2007.07 2091.76 2092.97 2122.87 2135.98 2151.24 2152.25 2161.81 2185.50 2187.43 2204.97 3430.92 4441.40 4444.62 4445.40 4454.78 4524.02 4588.07 4592.31 4593.12 4598.45 4600.18 4605.87 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222110 Sum of electronic and thermal Free Energies= -306.263132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.278 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.316 19.093 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.036 Vibration 4 0.682 1.703 1.510 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.749 1.517 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.819568D-60 -60.086415 -138.354083 Total V=0 0.444553D+15 14.647923 33.728090 Vib (Bot) 0.900795D-73 -73.045374 -168.193189 Vib (Bot) 1 0.223953D+01 0.350158 0.806268 Vib (Bot) 2 0.131482D+01 0.118866 0.273700 Vib (Bot) 3 0.941298D+00 -0.026273 -0.060496 Vib (Bot) 4 0.675566D+00 -0.170332 -0.392204 Vib (Bot) 5 0.672024D+00 -0.172615 -0.397462 Vib (Bot) 6 0.570864D+00 -0.243467 -0.560604 Vib (Bot) 7 0.523231D+00 -0.281307 -0.647733 Vib (Bot) 8 0.478611D+00 -0.320017 -0.736867 Vib (Bot) 9 0.422420D+00 -0.374256 -0.861755 Vib (Bot) 10 0.398403D+00 -0.399677 -0.920290 Vib (Bot) 11 0.389343D+00 -0.409668 -0.943294 Vib (Bot) 12 0.269476D+00 -0.569479 -1.311275 Vib (V=0) 0.488612D+02 1.688964 3.888984 Vib (V=0) 1 0.279467D+01 0.446331 1.027714 Vib (V=0) 2 0.190668D+01 0.280278 0.645364 Vib (V=0) 3 0.156585D+01 0.194751 0.448431 Vib (V=0) 4 0.134047D+01 0.127257 0.293020 Vib (V=0) 5 0.133763D+01 0.126334 0.290896 Vib (V=0) 6 0.125887D+01 0.099981 0.230216 Vib (V=0) 7 0.122372D+01 0.087682 0.201895 Vib (V=0) 8 0.119215D+01 0.076330 0.175757 Vib (V=0) 9 0.115455D+01 0.062414 0.143713 Vib (V=0) 10 0.113932D+01 0.056644 0.130428 Vib (V=0) 11 0.113371D+01 0.054502 0.125495 Vib (V=0) 12 0.106799D+01 0.028569 0.065782 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234663D+06 5.370444 12.365905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001822 0.000003048 0.000003248 2 1 -0.000000536 0.000001388 0.000000709 3 1 0.000000420 -0.000001318 0.000000361 4 1 -0.000000019 -0.000001954 -0.000000677 5 6 0.000003180 0.000001085 -0.000003051 6 1 0.000000100 -0.000001452 0.000000847 7 1 0.000000248 -0.000000989 0.000000240 8 1 0.000000386 0.000001282 -0.000000212 9 6 -0.000000512 -0.000009148 -0.000000163 10 1 -0.000000021 -0.000000442 -0.000000380 11 1 0.000000239 -0.000000871 0.000000204 12 1 0.000003442 0.000001280 -0.000000112 13 6 0.000006872 -0.000004437 0.000000181 14 1 -0.000002545 0.000001786 -0.000001539 15 1 -0.000002041 0.000002095 0.000001569 16 7 -0.000004999 0.000004056 0.000000113 17 6 -0.000010907 0.000003603 -0.000001045 18 7 0.000004870 0.000000988 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010907 RMS 0.000002876 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 0.00236 0.00322 0.00331 0.00613 Eigenvalues --- 0.01020 0.01211 0.01567 0.01714 0.02435 Eigenvalues --- 0.02927 0.05335 0.06356 0.06418 0.06552 Eigenvalues --- 0.06725 0.06891 0.07502 0.08051 0.08654 Eigenvalues --- 0.10275 0.10833 0.11018 0.11029 0.11911 Eigenvalues --- 0.12747 0.12767 0.15817 0.18586 0.19352 Eigenvalues --- 0.19883 0.22990 0.39729 0.42182 0.42482 Eigenvalues --- 0.55542 0.62375 0.65422 0.65717 0.76039 Eigenvalues --- 0.77869 0.83236 0.87284 0.90316 0.91541 Eigenvalues --- 0.93382 0.93990 2.74566 Angle between quadratic step and forces= 78.50 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000009 -0.000023 0.000003 -0.000010 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.10769 0.00000 0.00000 -0.00007 -0.00004 1.10765 Y1 -1.67625 0.00000 0.00000 0.00001 0.00001 -1.67623 Z1 -2.33818 0.00000 0.00000 0.00006 0.00005 -2.33813 X2 -0.68435 0.00000 0.00000 -0.00016 -0.00012 -0.68447 Y2 -2.69050 0.00000 0.00000 0.00017 0.00016 -2.69035 Z2 -2.33073 0.00000 0.00000 0.00004 0.00001 -2.33072 X3 1.24075 0.00000 0.00000 0.00007 0.00011 1.24087 Y3 -0.47328 0.00000 0.00000 -0.00004 -0.00004 -0.47332 Z3 -4.00597 0.00000 0.00000 0.00004 0.00003 -4.00594 X4 2.67940 0.00000 0.00000 -0.00019 -0.00015 2.67925 Y4 -3.00621 0.00000 0.00000 -0.00013 -0.00012 -3.00633 Z4 -2.29773 0.00000 0.00000 0.00012 0.00012 -2.29760 X5 1.10702 0.00000 0.00000 0.00008 0.00007 1.10708 Y5 -1.67581 0.00000 0.00000 0.00003 0.00003 -1.67578 Z5 2.33864 0.00000 0.00000 0.00003 0.00002 2.33866 X6 2.67869 0.00000 0.00000 0.00000 0.00000 2.67869 Y6 -3.00583 0.00000 0.00000 -0.00006 -0.00005 -3.00588 Z6 2.29885 0.00000 0.00000 -0.00008 -0.00008 2.29877 X7 1.23966 0.00000 0.00000 0.00026 0.00022 1.23989 Y7 -0.47254 0.00000 0.00000 0.00000 0.00000 -0.47254 Z7 4.00624 0.00000 0.00000 0.00004 0.00003 4.00627 X8 -0.68506 0.00000 0.00000 0.00003 0.00002 -0.68504 Y8 -2.69002 0.00000 0.00000 0.00013 0.00012 -2.68990 Z8 2.33089 0.00000 0.00000 0.00015 0.00012 2.33101 X9 3.73185 0.00000 0.00000 0.00001 0.00001 3.73186 Y9 1.39714 -0.00001 0.00000 -0.00003 -0.00002 1.39712 Z9 0.00032 0.00000 0.00000 -0.00005 -0.00004 0.00028 X10 3.83045 0.00000 0.00000 -0.00004 -0.00003 3.83042 Y10 2.56994 0.00000 0.00000 -0.00001 0.00000 2.56994 Z10 -1.69099 0.00000 0.00000 -0.00004 -0.00003 -1.69102 X11 3.82994 0.00000 0.00000 0.00009 0.00006 3.83001 Y11 2.57030 0.00000 0.00000 -0.00004 -0.00003 2.57027 Z11 1.69141 0.00000 0.00000 -0.00005 -0.00003 1.69138 X12 5.27525 0.00000 0.00000 0.00003 0.00003 5.27527 Y12 0.03390 0.00000 0.00000 -0.00002 0.00000 0.03390 Z12 0.00070 0.00000 0.00000 -0.00012 -0.00009 0.00060 X13 -0.88509 0.00001 0.00000 -0.00002 -0.00003 -0.88512 Y13 1.89313 0.00000 0.00000 0.00003 0.00001 1.89314 Z13 -0.00038 0.00000 0.00000 0.00008 0.00005 -0.00033 X14 -0.66888 0.00000 0.00000 -0.00011 -0.00015 -0.66903 Y14 3.07770 0.00000 0.00000 -0.00004 -0.00006 3.07764 Z14 1.67901 0.00000 0.00000 0.00014 0.00011 1.67913 X15 -0.66862 0.00000 0.00000 0.00000 0.00000 -0.66862 Y15 3.07718 0.00000 0.00000 0.00015 0.00014 3.07732 Z15 -1.68010 0.00000 0.00000 0.00017 0.00014 -1.67995 X16 1.26027 0.00000 0.00000 -0.00001 -0.00001 1.26026 Y16 -0.03497 0.00000 0.00000 0.00003 0.00003 -0.03493 Z16 0.00010 0.00000 0.00000 0.00003 0.00002 0.00012 X17 -3.35763 -0.00001 0.00000 -0.00004 -0.00004 -3.35767 Y17 0.66945 0.00000 0.00000 0.00003 0.00000 0.66945 Z17 -0.00037 0.00000 0.00000 -0.00008 -0.00014 -0.00051 X18 -5.30174 0.00000 0.00000 0.00005 0.00006 -5.30169 Y18 -0.34170 0.00000 0.00000 -0.00013 -0.00017 -0.34187 Z18 -0.00035 0.00000 0.00000 -0.00023 -0.00031 -0.00065 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.270724D-09 Optimization completed. -- Stationary point found. 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hours 14 minutes 31.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 18 13:37:46 2013.