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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: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=H:\New folder\part 2\vibs\NCH3CH2CN_FREQ.chk ------------------------------------------ # freq rb3lyp/6-31g(d,p) geom=connectivity ------------------------------------------ 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=-5,116=1/1,2,3; 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=1/1,2,10; 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; -------------------------- N(CH3)3(CH2CN)+ vibrations -------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.58635 -0.88696 1.23743 H -0.36283 -1.42206 1.23502 H 1.41683 -1.59212 1.21443 H 0.65963 -0.2505 2.11983 C 0.58543 -0.8868 -1.23748 H -0.36385 -1.42173 -1.23453 H 0.65827 -0.25026 -2.11985 H 1.4158 -1.59211 -1.21508 C 1.97485 0.73917 -0.00043 H 2.02658 1.36009 -0.89528 H 2.02731 1.35986 0.89453 H 2.79154 0.01771 -0.00086 C -0.46837 1.00196 0.00044 H -0.3541 1.62833 0.88951 H -0.35413 1.62903 -0.88815 N 0.66687 -0.01853 0. C -1.7768 0.35439 0.00018 N -2.80541 -0.18101 -0.00005 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 0.586348 -0.886960 1.237431 2 1 0 -0.362834 -1.422059 1.235021 3 1 0 1.416830 -1.592119 1.214431 4 1 0 0.659630 -0.250501 2.119826 5 6 0 0.585431 -0.886801 -1.237480 6 1 0 -0.363847 -1.421732 -1.234525 7 1 0 0.658266 -0.250256 -2.119848 8 1 0 1.415801 -1.592111 -1.215082 9 6 0 1.974846 0.739165 -0.000432 10 1 0 2.026581 1.360087 -0.895278 11 1 0 2.027305 1.359856 0.894531 12 1 0 2.791541 0.017709 -0.000856 13 6 0 -0.468373 1.001962 0.000438 14 1 0 -0.354104 1.628332 0.889510 15 1 0 -0.354133 1.629028 -0.888146 16 7 0 0.666872 -0.018526 -0.000002 17 6 0 -1.776795 0.354389 0.000175 18 7 0 -2.805412 -0.181013 -0.000052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089625 0.000000 3 H 1.089715 1.787889 0.000000 4 H 1.090445 1.789095 1.786905 0.000000 5 C 2.474911 2.701660 2.683387 3.417878 0.000000 6 H 2.701744 2.469546 3.032693 3.697426 1.089628 7 H 3.417877 3.697420 3.673341 4.239674 1.090444 8 H 2.683291 3.032402 2.429513 3.673326 1.089715 9 C 2.470731 3.414964 2.687407 2.684162 2.470734 10 H 3.416422 4.241204 3.679428 3.681494 2.691193 11 H 2.691119 3.683443 3.031365 2.442362 3.416422 12 H 2.686011 3.681088 2.440963 3.018985 2.685945 13 C 2.492110 2.722354 3.428852 2.707925 2.492061 14 H 2.707802 3.069909 3.689592 2.464010 3.425304 15 H 3.425314 3.717129 4.234729 3.688935 2.708175 16 N 1.513903 2.134357 2.124495 2.132495 1.513898 17 C 2.942141 2.584550 3.932245 3.285571 2.941505 18 N 3.678826 3.005293 4.614490 4.062663 3.677932 6 7 8 9 10 6 H 0.000000 7 H 1.789097 0.000000 8 H 1.787891 1.786907 0.000000 9 C 3.414959 2.684075 2.687518 0.000000 10 H 3.683443 2.442348 3.031633 1.090399 0.000000 11 H 4.241193 3.681468 3.679472 1.090398 1.789809 12 H 3.681087 3.018741 2.441009 1.089720 1.785254 13 C 2.722196 2.707947 3.428821 2.457312 2.674950 14 H 3.716788 3.689203 4.234752 2.647003 2.987488 15 H 3.070376 2.464498 3.689890 2.646514 2.395867 16 N 2.134342 2.132491 2.124496 1.511586 2.133284 17 C 2.583701 3.284755 3.931715 3.771321 4.034716 18 N 3.004088 4.061452 4.613690 4.868017 5.150201 11 12 13 14 15 11 H 0.000000 12 H 1.785254 0.000000 13 C 2.675051 3.405260 0.000000 14 H 2.396500 3.644440 1.093547 0.000000 15 H 2.986911 3.644022 1.093547 1.777656 0.000000 16 N 2.133285 2.124978 1.526492 2.132080 2.132061 17 C 4.035098 4.580726 1.459904 2.106632 2.106605 18 N 5.150700 5.600480 2.619386 3.173950 3.173914 16 17 18 16 N 0.000000 17 C 2.471958 0.000000 18 N 3.476084 1.159616 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 -0.586348 -0.886960 -1.237431 2 1 0 0.362834 -1.422059 -1.235021 3 1 0 -1.416830 -1.592119 -1.214431 4 1 0 -0.659630 -0.250501 -2.119826 5 6 0 -0.585431 -0.886801 1.237480 6 1 0 0.363847 -1.421732 1.234525 7 1 0 -0.658266 -0.250256 2.119848 8 1 0 -1.415801 -1.592111 1.215082 9 6 0 -1.974846 0.739165 0.000432 10 1 0 -2.026581 1.360087 0.895278 11 1 0 -2.027305 1.359856 -0.894531 12 1 0 -2.791541 0.017709 0.000856 13 6 0 0.468373 1.001962 -0.000438 14 1 0 0.354104 1.628332 -0.889510 15 1 0 0.354133 1.629028 0.888146 16 7 0 -0.666872 -0.018526 0.000002 17 6 0 1.776795 0.354389 -0.000175 18 7 0 2.805412 -0.181013 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764987 1.7565013 1.7397522 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9064731526 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. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770614 A.U. after 14 cycles Convg = 0.3143D-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. 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= 5.27D+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 7.33D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.91D-04 2.85D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.10D-07 1.46D-04. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.00D-10 5.10D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 4.80D-13 1.53D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 2.74D-16 2.78D-09. Inverted reduced A of dimension 297 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. ********************************************************************** 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 -14.51516 -10.47140 -10.42987 -10.42455 Alpha occ. eigenvalues -- -10.42454 -10.40308 -1.21468 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94004 -0.93739 -0.83533 -0.74399 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66918 -0.65226 -0.61722 -0.60852 Alpha occ. eigenvalues -- -0.60034 -0.59333 -0.59178 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14116 -0.12384 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07103 -0.06116 -0.04152 -0.03685 -0.03556 Alpha virt. eigenvalues -- -0.02105 -0.02013 -0.01681 0.00425 0.01273 Alpha virt. eigenvalues -- 0.02376 0.03356 0.03899 0.17198 0.27891 Alpha virt. eigenvalues -- 0.27962 0.28840 0.29385 0.34992 0.36060 Alpha virt. eigenvalues -- 0.39379 0.41904 0.44264 0.47134 0.49021 Alpha virt. eigenvalues -- 0.51997 0.52648 0.54759 0.57840 0.58821 Alpha virt. eigenvalues -- 0.60935 0.61923 0.63661 0.64213 0.66888 Alpha virt. eigenvalues -- 0.68192 0.68248 0.69542 0.71480 0.72659 Alpha virt. eigenvalues -- 0.73276 0.74519 0.77621 0.77834 0.80154 Alpha virt. eigenvalues -- 0.81862 0.82388 0.99763 1.02748 1.09781 Alpha virt. eigenvalues -- 1.24656 1.25278 1.26102 1.26316 1.29063 Alpha virt. eigenvalues -- 1.30712 1.34491 1.37106 1.45169 1.52368 Alpha virt. eigenvalues -- 1.55019 1.60003 1.60937 1.61371 1.63374 Alpha virt. eigenvalues -- 1.65742 1.66723 1.68685 1.68973 1.76403 Alpha virt. eigenvalues -- 1.77200 1.81553 1.82010 1.82648 1.83817 Alpha virt. eigenvalues -- 1.86024 1.86802 1.89070 1.89081 1.90519 Alpha virt. eigenvalues -- 1.90857 1.92021 1.94660 1.97168 2.07533 Alpha virt. eigenvalues -- 2.10266 2.11236 2.16844 2.20410 2.21356 Alpha virt. eigenvalues -- 2.31454 2.38769 2.40796 2.43293 2.43651 Alpha virt. eigenvalues -- 2.45538 2.46552 2.47909 2.49438 2.53356 Alpha virt. eigenvalues -- 2.61612 2.65560 2.67035 2.67461 2.71163 Alpha virt. eigenvalues -- 2.71222 2.73177 2.76832 2.80022 2.94402 Alpha virt. eigenvalues -- 2.99813 3.03129 3.03363 3.15009 3.19420 Alpha virt. eigenvalues -- 3.20229 3.21968 3.22348 3.23270 3.29889 Alpha virt. eigenvalues -- 3.31092 3.90470 3.97327 4.09726 4.30694 Alpha virt. eigenvalues -- 4.32292 4.33552 4.54456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953195 0.387879 0.389963 0.388591 -0.044228 -0.002667 2 H 0.387879 0.469107 -0.020523 -0.021626 -0.002668 0.002644 3 H 0.389963 -0.020523 0.490827 -0.022787 -0.003304 -0.000363 4 H 0.388591 -0.021626 -0.022787 0.497770 0.003664 0.000028 5 C -0.044228 -0.002668 -0.003304 0.003664 4.953240 0.387870 6 H -0.002667 0.002644 -0.000363 0.000028 0.387870 0.469087 7 H 0.003664 0.000028 0.000031 -0.000188 0.388594 -0.021625 8 H -0.003304 -0.000364 0.003295 0.000031 0.389956 -0.020520 9 C -0.043503 0.003514 -0.002936 -0.002733 -0.043504 0.003514 10 H 0.003737 -0.000174 0.000031 0.000012 -0.002942 0.000025 11 H -0.002941 0.000025 -0.000403 0.003115 0.003738 -0.000174 12 H -0.003002 -0.000007 0.002961 -0.000381 -0.003003 -0.000007 13 C -0.042360 -0.006128 0.003879 -0.001311 -0.042371 -0.006138 14 H -0.002910 -0.000259 -0.000047 0.003116 0.003575 0.000105 15 H 0.003575 0.000104 -0.000144 0.000015 -0.002909 -0.000258 16 N 0.229806 -0.027976 -0.028174 -0.029747 0.229809 -0.027977 17 C -0.005730 0.009704 0.000175 -0.001193 -0.005737 0.009720 18 N -0.001588 0.002232 0.000025 -0.000019 -0.001594 0.002239 7 8 9 10 11 12 1 C 0.003664 -0.003304 -0.043503 0.003737 -0.002941 -0.003002 2 H 0.000028 -0.000364 0.003514 -0.000174 0.000025 -0.000007 3 H 0.000031 0.003295 -0.002936 0.000031 -0.000403 0.002961 4 H -0.000188 0.000031 -0.002733 0.000012 0.003115 -0.000381 5 C 0.388594 0.389956 -0.043504 -0.002942 0.003738 -0.003003 6 H -0.021625 -0.020520 0.003514 0.000025 -0.000174 -0.000007 7 H 0.497765 -0.022787 -0.002732 0.003115 0.000013 -0.000382 8 H -0.022787 0.490840 -0.002936 -0.000403 0.000031 0.002961 9 C -0.002732 -0.002936 4.926291 0.389360 0.389357 0.391933 10 H 0.003115 -0.000403 0.389360 0.495974 -0.023102 -0.022242 11 H 0.000013 0.000031 0.389357 -0.023102 0.495976 -0.022244 12 H -0.000382 0.002961 0.391933 -0.022242 -0.022244 0.488259 13 C -0.001304 0.003880 -0.045873 -0.003101 -0.003095 0.003616 14 H 0.000015 -0.000144 -0.002245 -0.000469 0.003449 -0.000018 15 H 0.003112 -0.000047 -0.002245 0.003453 -0.000470 -0.000018 16 N -0.029752 -0.028174 0.234959 -0.028726 -0.028727 -0.028051 17 C -0.001197 0.000176 0.004180 0.000126 0.000126 -0.000215 18 N -0.000019 0.000025 -0.000044 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042360 -0.002910 0.003575 0.229806 -0.005730 -0.001588 2 H -0.006128 -0.000259 0.000104 -0.027976 0.009704 0.002232 3 H 0.003879 -0.000047 -0.000144 -0.028174 0.000175 0.000025 4 H -0.001311 0.003116 0.000015 -0.029747 -0.001193 -0.000019 5 C -0.042371 0.003575 -0.002909 0.229809 -0.005737 -0.001594 6 H -0.006138 0.000105 -0.000258 -0.027977 0.009720 0.002239 7 H -0.001304 0.000015 0.003112 -0.029752 -0.001197 -0.000019 8 H 0.003880 -0.000144 -0.000047 -0.028174 0.000176 0.000025 9 C -0.045873 -0.002245 -0.002245 0.234959 0.004180 -0.000044 10 H -0.003101 -0.000469 0.003453 -0.028726 0.000126 0.000001 11 H -0.003095 0.003449 -0.000470 -0.028727 0.000126 0.000001 12 H 0.003616 -0.000018 -0.000018 -0.028051 -0.000215 0.000000 13 C 5.056557 0.386210 0.386226 0.221353 0.258849 -0.080152 14 H 0.386210 0.471594 -0.020921 -0.030999 -0.029243 -0.000372 15 H 0.386226 -0.020921 0.471602 -0.031002 -0.029260 -0.000373 16 N 0.221353 -0.030999 -0.031002 6.853174 -0.037595 -0.001100 17 C 0.258849 -0.029243 -0.029260 -0.037595 4.680722 0.792236 18 N -0.080152 -0.000372 -0.000373 -0.001100 0.792236 6.682968 Mulliken atomic charges: 1 1 C -0.208177 2 H 0.204486 3 H 0.187494 4 H 0.183644 5 C -0.208185 6 H 0.204497 7 H 0.183648 8 H 0.187485 9 C -0.194357 10 H 0.185323 11 H 0.185325 12 H 0.189840 13 C -0.088737 14 H 0.219563 15 H 0.219561 16 N -0.411099 17 C 0.354159 18 N -0.394468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367447 5 C 0.367444 9 C 0.366131 13 C 0.350387 16 N -0.411099 17 C 0.354159 18 N -0.394468 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.163456 2 H 0.072527 3 H 0.059234 4 H 0.053174 5 C 0.163409 6 H 0.072546 7 H 0.053181 8 H 0.059231 9 C 0.196337 10 H 0.054133 11 H 0.054138 12 H 0.057100 13 C 0.364561 14 H 0.057285 15 H 0.057277 16 N -0.362016 17 C -0.058263 18 N -0.117312 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348392 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.348367 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.361709 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.479123 14 H 0.000000 15 H 0.000000 16 N -0.362016 17 C -0.058263 18 N -0.117312 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 802.1848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6741 Y= 1.0118 Z= -0.0004 Tot= 5.7636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9018 YY= -33.6701 ZZ= -34.6175 XY= 1.8544 XZ= -0.0006 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5053 YY= 2.7263 ZZ= 1.7790 XY= 1.8544 XZ= -0.0006 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0318 YYY= 1.2394 ZZZ= -0.0017 XYY= -5.5380 XXY= 5.1633 XXZ= -0.0007 XZZ= -5.7478 YZZ= -0.9966 YYZ= 0.0000 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1990 YYYY= -189.5890 ZZZZ= -178.0739 XXXY= 9.8015 XXXZ= -0.0102 YYYX= 3.1240 YYYZ= 0.0031 ZZZX= 0.0058 ZZZY= -0.0019 XXYY= -126.8873 XXZZ= -134.7196 YYZZ= -55.9481 XXYZ= 0.0000 YYXZ= -0.0011 ZZXY= 0.0442 N-N= 3.159064731526D+02 E-N=-1.330071910859D+03 KE= 3.033943071092D+02 Exact polarizability: 70.470 -4.180 54.507 0.002 -0.001 52.336 Approx polarizability: 102.541 -12.618 79.851 0.005 -0.004 72.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.3841 -0.0011 -0.0006 0.0005 5.9724 17.0772 Low frequencies --- 92.0183 154.5880 212.7784 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 -- 92.0065 154.5840 212.7718 Red. masses -- 3.0571 5.4076 1.0719 Frc consts -- 0.0152 0.0761 0.0286 IR Inten -- 6.1625 8.5259 0.3866 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 -0.15 -0.22 0.12 3 1 -0.08 -0.07 0.08 -0.28 0.04 0.01 -0.20 0.22 -0.17 4 1 -0.37 0.01 -0.05 -0.10 -0.08 0.00 0.28 0.05 -0.01 5 6 0.15 -0.01 -0.07 -0.19 -0.08 -0.01 0.02 -0.01 -0.01 6 1 0.10 -0.10 -0.24 -0.26 -0.21 -0.01 0.15 0.22 0.12 7 1 0.37 -0.01 -0.05 -0.10 -0.08 0.00 -0.28 -0.05 -0.01 8 1 0.08 0.07 0.08 -0.28 0.03 -0.02 0.20 -0.22 -0.17 9 6 0.00 0.00 0.12 0.05 0.14 0.00 0.00 0.00 0.03 10 1 0.07 -0.09 0.19 0.15 0.15 0.00 0.18 0.27 -0.15 11 1 -0.07 0.09 0.19 0.15 0.14 0.00 -0.18 -0.27 -0.15 12 1 0.00 0.00 0.11 -0.06 0.26 0.00 0.00 0.00 0.41 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 -0.01 15 1 -0.04 0.16 -0.31 0.07 -0.16 0.00 0.02 -0.01 -0.01 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 -- 285.5963 287.9468 327.4778 Red. masses -- 1.0435 1.0492 2.9532 Frc consts -- 0.0501 0.0513 0.1866 IR Inten -- 0.0899 0.0792 0.7389 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 0.12 0.20 -0.14 -0.15 -0.31 0.22 -0.03 0.10 -0.09 3 1 0.15 -0.16 0.11 -0.21 0.25 -0.20 -0.04 0.20 -0.24 4 1 -0.24 -0.01 0.00 0.43 0.02 -0.01 0.10 0.29 0.01 5 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.16 0.08 6 1 -0.12 -0.21 -0.14 -0.15 -0.31 -0.22 -0.03 0.11 0.09 7 1 0.25 0.01 0.00 0.43 0.02 0.01 0.10 0.29 -0.01 8 1 -0.16 0.16 0.11 -0.21 0.25 0.20 -0.04 0.20 0.24 9 6 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.16 -0.17 0.00 10 1 0.18 0.34 -0.25 0.01 -0.01 0.00 -0.30 -0.19 0.00 11 1 -0.18 -0.34 -0.25 0.01 0.00 0.00 -0.30 -0.18 0.00 12 1 0.00 0.00 0.42 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 0.03 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 15 1 -0.01 -0.03 0.06 -0.03 0.01 0.00 0.13 -0.04 0.00 16 7 0.00 0.00 0.00 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 -- 352.3182 379.0235 416.7740 Red. masses -- 2.8630 2.6961 3.5662 Frc consts -- 0.2094 0.2282 0.3650 IR Inten -- 0.0334 0.0470 0.3455 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 0.20 0.10 -0.05 0.01 -0.05 0.24 0.16 0.13 3 1 0.31 -0.09 -0.10 -0.04 -0.01 0.09 0.27 -0.11 -0.15 4 1 0.19 0.06 0.03 -0.13 -0.01 0.02 0.22 0.03 0.00 5 6 -0.19 -0.04 0.02 0.05 0.00 0.02 0.16 0.01 0.01 6 1 -0.28 -0.20 0.10 0.05 -0.01 -0.05 0.25 0.16 -0.13 7 1 -0.19 -0.06 0.03 0.13 0.01 0.02 0.22 0.03 0.00 8 1 -0.31 0.09 -0.10 0.04 0.01 0.09 0.27 -0.11 0.15 9 6 0.00 0.00 0.15 0.00 0.00 -0.08 0.01 0.16 0.00 10 1 0.12 -0.03 0.18 -0.10 -0.01 -0.08 0.15 0.18 0.00 11 1 -0.12 0.03 0.18 0.10 0.01 -0.08 0.15 0.18 0.00 12 1 0.00 0.00 0.25 0.00 0.00 -0.18 -0.13 0.32 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 -0.09 0.00 15 1 0.12 0.09 -0.18 0.22 -0.38 0.41 -0.03 -0.09 0.00 16 7 0.00 0.00 0.03 0.00 0.00 0.02 -0.08 -0.01 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 -- 435.5347 442.6946 570.7670 Red. masses -- 2.6517 2.2798 4.0900 Frc consts -- 0.2964 0.2632 0.7850 IR Inten -- 0.9434 0.0309 1.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.18 0.03 -0.15 -0.08 -0.05 0.03 0.07 2 1 0.03 -0.04 0.38 0.04 -0.14 0.04 -0.14 -0.13 -0.09 3 1 0.05 -0.08 0.30 0.04 -0.16 0.01 -0.16 0.16 0.31 4 1 0.08 -0.29 0.01 0.05 -0.28 -0.18 -0.17 -0.05 0.02 5 6 0.03 -0.05 -0.18 -0.03 0.15 -0.08 -0.05 0.03 -0.07 6 1 0.03 -0.04 -0.38 -0.04 0.14 0.04 -0.14 -0.13 0.09 7 1 0.08 -0.29 -0.01 -0.05 0.28 -0.18 -0.17 -0.05 -0.02 8 1 0.05 -0.08 -0.30 -0.04 0.16 0.01 -0.16 0.16 -0.31 9 6 -0.17 0.02 0.00 0.00 0.00 0.14 0.22 -0.15 0.00 10 1 -0.25 0.00 0.01 0.20 -0.14 0.25 0.10 -0.16 0.00 11 1 -0.25 0.00 -0.01 -0.20 0.14 0.25 0.10 -0.16 0.00 12 1 -0.05 -0.11 0.00 0.00 0.00 0.23 0.32 -0.26 0.00 13 6 0.06 0.07 0.00 0.00 0.00 0.08 0.02 0.11 0.00 14 1 0.13 0.07 -0.01 0.05 0.25 0.26 0.11 0.11 -0.02 15 1 0.13 0.07 0.01 -0.05 -0.25 0.26 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 0.03 -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 -- 745.7362 895.5379 911.6013 Red. masses -- 4.2092 3.2348 2.6574 Frc consts -- 1.3792 1.5285 1.3011 IR Inten -- 0.2773 27.9726 19.4840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 0.23 -0.05 0.02 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 0.03 0.11 0.13 0.08 -0.16 -0.27 0.03 0.07 0.16 4 1 0.02 0.18 0.25 0.09 0.10 0.10 0.02 -0.07 -0.01 5 6 -0.01 0.16 -0.23 -0.05 0.02 -0.05 0.01 -0.13 0.14 6 1 0.00 0.19 -0.23 0.05 0.20 -0.21 0.02 -0.11 0.21 7 1 0.02 0.18 -0.25 0.09 0.10 -0.10 -0.02 0.07 -0.01 8 1 0.03 0.11 -0.13 0.08 -0.16 0.27 -0.03 -0.07 0.16 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 0.33 -0.07 -0.03 0.23 -0.15 0.07 11 1 0.13 -0.09 0.00 0.33 -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 -0.02 -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 -- 963.1280 990.2601 1008.5802 Red. masses -- 2.8875 2.9573 1.5822 Frc consts -- 1.5781 1.7086 0.9483 IR Inten -- 14.4971 20.2698 2.1650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.12 -0.04 0.00 -0.02 0.02 0.06 0.02 2 1 0.04 0.10 0.28 0.05 0.15 0.21 -0.06 -0.09 0.05 3 1 0.06 -0.11 0.02 0.09 -0.16 -0.16 -0.03 0.12 0.28 4 1 0.09 -0.26 -0.30 0.10 -0.05 -0.06 -0.06 -0.18 -0.15 5 6 -0.03 -0.02 0.12 -0.04 0.00 0.02 -0.02 -0.06 0.02 6 1 0.03 0.10 -0.28 0.05 0.15 -0.21 0.06 0.09 0.05 7 1 0.09 -0.26 0.30 0.10 -0.05 0.06 0.06 0.18 -0.15 8 1 0.06 -0.11 -0.02 0.09 -0.16 0.16 0.03 -0.12 0.28 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 0.17 -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 0.47 -0.12 0.00 0.12 -0.45 -0.17 15 1 -0.16 0.01 -0.03 0.47 -0.12 0.00 -0.12 0.45 -0.18 16 7 -0.09 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 -- 1077.7683 1139.8684 1140.3777 Red. masses -- 1.1923 1.3265 1.3142 Frc consts -- 0.8160 1.0155 1.0069 IR Inten -- 0.0107 1.0232 0.1457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 -0.04 0.04 0.08 0.03 -0.03 2 1 0.00 0.12 0.36 0.05 0.11 -0.04 -0.08 -0.27 -0.16 3 1 0.10 -0.11 0.09 0.02 -0.12 -0.26 -0.09 0.25 0.39 4 1 0.11 -0.25 -0.27 0.07 0.17 0.19 -0.17 -0.14 -0.14 5 6 0.04 -0.05 -0.04 -0.03 -0.04 -0.04 -0.08 -0.03 -0.03 6 1 0.00 -0.12 0.36 0.06 0.11 0.03 0.08 0.26 -0.16 7 1 -0.11 0.25 -0.27 0.07 0.18 -0.19 0.16 0.14 -0.13 8 1 -0.10 0.11 0.09 0.03 -0.13 0.27 0.09 -0.24 0.38 9 6 0.00 0.00 0.08 0.04 0.11 0.00 0.00 0.00 0.02 10 1 -0.30 0.23 -0.10 -0.36 -0.03 0.08 -0.07 0.06 -0.02 11 1 0.30 -0.23 -0.10 -0.36 -0.03 -0.08 0.08 -0.06 -0.02 12 1 0.00 0.00 -0.18 0.45 -0.35 0.00 -0.01 0.01 -0.04 13 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.07 14 1 0.00 -0.01 0.00 -0.14 0.01 -0.01 -0.28 0.11 0.05 15 1 0.00 0.01 0.00 -0.13 0.01 0.01 0.28 -0.11 0.05 16 7 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.05 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.05 18 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1221.4874 1259.1699 1295.4170 Red. masses -- 1.2955 1.8115 1.9392 Frc consts -- 1.1389 1.6922 1.9173 IR Inten -- 0.0151 1.1065 0.3004 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -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 0.29 0.08 3 1 -0.06 0.12 0.02 0.17 -0.17 0.13 0.05 -0.22 -0.28 4 1 -0.09 0.08 0.11 0.16 -0.27 -0.32 0.24 0.13 0.12 5 6 -0.04 0.01 0.04 -0.06 0.09 0.03 -0.09 -0.05 -0.01 6 1 0.01 0.11 -0.20 -0.06 0.09 -0.35 0.10 0.29 -0.08 7 1 0.09 -0.08 0.11 0.16 -0.27 0.32 0.24 0.13 -0.12 8 1 0.06 -0.12 0.02 0.17 -0.17 -0.13 0.05 -0.22 0.28 9 6 0.00 0.00 0.10 -0.04 0.03 0.00 -0.07 -0.07 0.00 10 1 -0.28 0.24 -0.08 -0.02 -0.01 0.03 0.26 0.09 -0.09 11 1 0.28 -0.24 -0.08 -0.03 -0.01 -0.03 0.26 0.09 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 0.05 -0.02 -0.23 -0.06 -0.03 0.03 0.05 0.04 15 1 -0.48 -0.05 -0.02 -0.23 -0.06 0.03 0.03 0.05 -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 -- 1332.4972 1393.8029 1454.0975 Red. masses -- 1.4997 1.3803 1.1412 Frc consts -- 1.5689 1.5799 1.4216 IR Inten -- 3.4566 8.2371 8.2154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 -0.01 0.02 -0.01 0.00 0.05 0.05 2 1 -0.03 -0.05 0.14 -0.02 0.01 0.08 -0.13 -0.19 -0.34 3 1 0.03 -0.01 0.16 0.03 -0.04 0.07 0.15 -0.16 -0.33 4 1 -0.01 -0.04 -0.09 0.04 0.01 -0.01 0.03 -0.33 -0.23 5 6 -0.01 -0.01 -0.06 -0.01 0.02 0.01 0.00 -0.05 0.06 6 1 0.03 0.05 0.14 -0.02 0.01 -0.08 0.13 0.20 -0.34 7 1 0.01 0.04 -0.09 0.04 0.01 0.01 -0.03 0.33 -0.23 8 1 -0.03 0.01 0.16 0.03 -0.04 -0.07 -0.16 0.17 -0.33 9 6 0.00 0.00 -0.07 -0.01 0.04 0.00 0.00 0.00 -0.01 10 1 0.10 -0.17 0.06 0.05 -0.08 0.08 -0.01 -0.02 0.01 11 1 -0.10 0.17 0.06 0.05 -0.08 -0.08 0.00 0.02 0.01 12 1 0.00 0.00 0.23 0.14 -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 0.19 0.01 0.03 0.02 0.01 15 1 -0.56 -0.20 0.02 0.63 0.19 -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 -- 1454.7581 1475.9276 1485.5647 Red. masses -- 1.1433 1.0921 1.0430 Frc consts -- 1.4256 1.4016 1.3562 IR Inten -- 8.3949 2.5329 0.2149 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 0.13 0.18 0.12 3 1 0.06 -0.07 -0.23 0.02 -0.02 0.15 -0.22 0.25 -0.26 4 1 -0.01 -0.20 -0.13 0.11 0.08 0.04 -0.28 -0.18 -0.09 5 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.02 0.02 0.02 6 1 -0.06 -0.10 0.22 0.00 0.00 0.03 -0.13 -0.18 0.12 7 1 -0.01 -0.19 0.12 0.11 0.08 -0.04 0.28 0.18 -0.09 8 1 0.06 -0.06 0.23 0.02 -0.02 -0.15 0.22 -0.25 -0.26 9 6 -0.07 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 -0.03 10 1 0.42 -0.11 0.12 0.07 -0.21 0.16 -0.24 -0.10 0.03 11 1 0.42 -0.11 -0.12 0.07 -0.21 -0.16 0.24 0.10 0.03 12 1 0.29 -0.36 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 -- 1494.7385 1495.9292 1502.4900 Red. masses -- 1.0647 1.0393 1.1296 Frc consts -- 1.4016 1.3703 1.5024 IR Inten -- 3.8204 0.2286 1.9427 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 -0.05 -0.11 0.27 -0.15 -0.27 0.33 0.17 0.26 0.21 3 1 0.03 -0.03 0.05 0.11 -0.10 -0.22 -0.21 0.22 0.19 4 1 -0.19 0.18 0.13 -0.42 0.08 0.08 -0.03 0.13 0.08 5 6 0.01 0.00 0.03 -0.03 -0.02 -0.01 0.00 -0.04 0.04 6 1 -0.05 -0.11 -0.27 0.15 0.27 0.33 0.17 0.26 -0.21 7 1 -0.19 0.18 -0.13 0.42 -0.08 0.08 -0.03 0.13 -0.08 8 1 0.03 -0.03 -0.05 -0.11 0.10 -0.22 -0.21 0.22 -0.19 9 6 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.04 0.04 0.00 10 1 0.18 0.34 -0.23 0.13 0.05 -0.02 0.22 -0.22 0.19 11 1 0.18 0.34 0.23 -0.12 -0.05 -0.02 0.22 -0.22 -0.19 12 1 0.26 -0.34 0.00 0.00 0.00 -0.19 0.10 -0.12 0.00 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 14 1 -0.06 0.11 0.09 -0.02 -0.01 0.00 -0.05 -0.18 -0.13 15 1 -0.06 0.11 -0.09 0.02 0.01 0.00 -0.05 -0.18 0.13 16 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1518.9701 1521.2725 1532.6243 Red. masses -- 1.0529 1.0572 1.0567 Frc consts -- 1.4314 1.4416 1.4624 IR Inten -- 34.7017 46.4066 60.9399 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 -0.02 -0.01 0.01 2 1 -0.12 -0.20 0.02 -0.11 -0.18 -0.13 0.14 0.25 -0.27 3 1 0.17 -0.19 0.10 0.20 -0.24 0.33 -0.13 0.15 0.18 4 1 0.04 0.17 0.11 0.30 0.25 0.14 0.31 -0.12 -0.10 5 6 0.00 -0.02 -0.01 -0.02 0.00 0.02 -0.02 -0.01 -0.01 6 1 0.12 0.20 0.02 -0.11 -0.18 0.13 0.14 0.25 0.27 7 1 -0.04 -0.17 0.11 0.30 0.25 -0.14 0.31 -0.12 0.10 8 1 -0.17 0.19 0.10 0.20 -0.24 -0.33 -0.13 0.15 -0.18 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 -0.03 0.02 0.01 0.28 -0.20 11 1 0.39 0.12 0.04 0.06 -0.03 -0.02 0.02 0.28 0.20 12 1 0.00 0.00 0.55 0.04 -0.04 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 -0.14 0.00 0.05 0.04 15 1 0.06 0.02 0.00 -0.01 -0.18 0.14 0.00 0.05 -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 -- 2384.3286 3087.0699 3089.5802 Red. masses -- 12.6095 1.0413 1.0443 Frc consts -- 42.2358 5.8470 5.8731 IR Inten -- 7.6387 0.7013 0.1134 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 -0.05 0.03 0.00 0.18 -0.10 0.00 3 1 0.00 0.00 0.00 0.05 0.04 0.00 -0.16 -0.13 0.01 4 1 0.00 0.00 0.00 0.00 -0.04 0.05 -0.02 0.14 -0.19 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 -0.05 0.03 0.00 0.18 -0.10 0.00 7 1 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.02 0.14 0.19 8 1 0.00 0.00 0.00 0.05 0.04 0.00 -0.16 -0.13 -0.01 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 0.38 0.01 -0.15 -0.23 11 1 0.00 0.00 0.00 -0.01 0.26 -0.38 0.01 -0.15 0.23 12 1 0.00 0.00 0.00 -0.31 -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 0.05 0.00 14 1 -0.04 0.04 0.01 0.05 -0.24 0.36 0.06 -0.28 0.41 15 1 -0.04 0.04 -0.01 0.05 -0.24 -0.36 0.06 -0.28 -0.41 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 -- 3090.6950 3096.9932 3144.6529 Red. masses -- 1.0302 1.0352 1.1090 Frc consts -- 5.7980 5.8499 6.4615 IR Inten -- 0.4469 0.3232 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 0.29 -0.16 0.00 0.01 -0.01 0.00 3 1 0.31 0.26 -0.01 -0.25 -0.21 0.01 -0.01 -0.01 0.00 4 1 0.03 -0.26 0.34 -0.02 0.22 -0.29 0.00 -0.01 0.01 5 6 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 6 1 0.34 -0.19 -0.01 0.29 -0.16 0.00 -0.01 0.01 0.00 7 1 -0.03 0.26 0.34 -0.02 0.22 0.29 0.00 0.01 0.01 8 1 -0.31 -0.26 -0.01 -0.25 -0.21 -0.01 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 0.21 0.00 0.02 0.02 11 1 0.00 0.01 -0.01 -0.01 0.15 -0.21 0.00 -0.02 0.02 12 1 0.00 0.00 0.00 -0.17 -0.16 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.10 14 1 0.00 0.01 -0.01 -0.03 0.13 -0.19 -0.08 0.40 -0.57 15 1 0.00 0.00 -0.01 -0.03 0.13 0.19 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 -- 3189.1786 3192.0170 3193.2974 Red. masses -- 1.1093 1.1098 1.1092 Frc consts -- 6.6476 6.6626 6.6638 IR Inten -- 0.0142 0.0723 0.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.04 -0.02 0.01 0.05 -0.03 2 1 -0.10 0.05 0.00 0.09 -0.04 0.00 0.14 -0.07 0.00 3 1 0.14 0.11 0.00 -0.23 -0.19 0.01 -0.28 -0.23 0.01 4 1 -0.02 0.15 -0.20 0.03 -0.21 0.28 0.04 -0.29 0.39 5 6 0.00 0.03 0.02 0.01 0.04 0.02 -0.01 -0.05 -0.03 6 1 0.10 -0.05 0.00 0.09 -0.04 0.00 -0.14 0.07 0.00 7 1 0.02 -0.15 -0.20 0.03 -0.21 -0.28 -0.03 0.29 0.39 8 1 -0.14 -0.11 0.00 -0.23 -0.18 -0.01 0.28 0.23 0.01 9 6 0.00 0.00 -0.09 -0.04 -0.06 0.00 0.00 0.00 -0.04 10 1 -0.02 0.36 0.51 -0.01 0.15 0.24 -0.01 0.19 0.27 11 1 0.02 -0.36 0.51 -0.01 0.15 -0.24 0.01 -0.19 0.27 12 1 0.00 0.00 -0.01 0.46 0.42 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 -- 3196.6913 3198.4046 3202.4210 Red. masses -- 1.1089 1.1099 1.1092 Frc consts -- 6.6764 6.6895 6.7023 IR Inten -- 0.0545 0.0010 0.3498 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 -0.24 0.13 0.00 0.48 -0.27 0.01 0.45 -0.25 0.01 3 1 0.17 0.14 0.00 0.31 0.27 -0.02 0.35 0.30 -0.02 4 1 -0.03 0.25 -0.34 0.00 -0.07 0.10 -0.01 -0.03 0.04 5 6 0.01 -0.04 -0.03 0.07 -0.01 -0.01 -0.07 0.00 0.00 6 1 -0.24 0.13 0.00 -0.48 0.27 0.01 0.45 -0.25 -0.01 7 1 -0.03 0.25 0.34 0.00 0.07 0.10 -0.01 -0.03 -0.04 8 1 0.17 0.14 0.00 -0.32 -0.27 -0.02 0.35 0.30 0.02 9 6 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 10 1 -0.01 0.13 0.21 0.00 0.01 0.02 0.00 0.03 0.05 11 1 -0.01 0.13 -0.21 0.00 -0.01 0.02 0.00 0.03 -0.05 12 1 0.39 0.35 0.00 0.00 0.00 0.00 0.12 0.11 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 -- 403.159111027.463651037.35535 X 1.00000 -0.00312 0.00000 Y 0.00312 1.00000 0.00008 Z 0.00000 -0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47650 1.75650 1.73975 Zero-point vibrational energy 426674.6 (Joules/Mol) 101.97769 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.38 222.41 306.13 410.91 414.29 (Kelvin) 471.17 506.91 545.33 599.64 626.64 636.94 821.21 1072.95 1288.48 1311.59 1385.72 1424.76 1451.12 1550.67 1640.01 1640.75 1757.45 1811.66 1863.81 1917.16 2005.37 2092.12 2093.07 2123.53 2137.39 2150.59 2152.31 2161.75 2185.46 2188.77 2205.10 3430.51 4441.60 4445.21 4446.82 4455.88 4524.45 4588.51 4592.59 4594.44 4599.32 4601.79 4607.56 Zero-point correction= 0.162512 (Hartree/Particle) Thermal correction to Energy= 0.170734 Thermal correction to Enthalpy= 0.171678 Thermal correction to Gibbs Free Energy= 0.130682 Sum of electronic and zero-point Energies= -306.231259 Sum of electronic and thermal Energies= -306.223037 Sum of electronic and thermal Enthalpies= -306.222093 Sum of electronic and thermal Free Energies= -306.263088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.137 30.265 86.283 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.360 24.303 19.038 Vibration 1 0.602 1.955 3.617 Vibration 2 0.620 1.898 2.615 Vibration 3 0.644 1.821 2.020 Vibration 4 0.683 1.700 1.500 Vibration 5 0.685 1.696 1.486 Vibration 6 0.711 1.621 1.273 Vibration 7 0.729 1.571 1.156 Vibration 8 0.749 1.515 1.043 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.802 1.377 0.818 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.777192D-60 -60.109472 -138.407173 Total V=0 0.437122D+15 14.640603 33.711233 Vib (Bot) 0.854245D-73 -73.068418 -168.246250 Vib (Bot) 1 0.223389D+01 0.349062 0.803745 Vib (Bot) 2 0.130995D+01 0.117254 0.269987 Vib (Bot) 3 0.932428D+00 -0.030385 -0.069963 Vib (Bot) 4 0.671191D+00 -0.173154 -0.398701 Vib (Bot) 5 0.664869D+00 -0.177264 -0.408166 Vib (Bot) 6 0.571444D+00 -0.243026 -0.559589 Vib (Bot) 7 0.522884D+00 -0.281595 -0.648397 Vib (Bot) 8 0.477356D+00 -0.321158 -0.739494 Vib (Bot) 9 0.422342D+00 -0.374335 -0.861939 Vib (Bot) 10 0.398324D+00 -0.399764 -0.920490 Vib (Bot) 11 0.389659D+00 -0.409316 -0.942484 Vib (Bot) 12 0.269442D+00 -0.569534 -1.311401 Vib (V=0) 0.480459D+02 1.681656 3.872157 Vib (V=0) 1 0.278916D+01 0.445474 1.025741 Vib (V=0) 2 0.190213D+01 0.279240 0.642973 Vib (V=0) 3 0.155803D+01 0.192575 0.443420 Vib (V=0) 4 0.133696D+01 0.126118 0.290397 Vib (V=0) 5 0.133190D+01 0.124470 0.286603 Vib (V=0) 6 0.125931D+01 0.100132 0.230562 Vib (V=0) 7 0.122347D+01 0.087593 0.201690 Vib (V=0) 8 0.119128D+01 0.076014 0.175029 Vib (V=0) 9 0.115450D+01 0.062395 0.143669 Vib (V=0) 10 0.113927D+01 0.056625 0.130385 Vib (V=0) 11 0.113390D+01 0.054576 0.125666 Vib (V=0) 12 0.106798D+01 0.028562 0.065767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234656D+06 5.370432 12.365876 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002204 0.000004855 -0.000003458 2 1 -0.000008886 0.000002283 -0.000003581 3 1 -0.000004717 -0.000004479 0.000002102 4 1 0.000000558 -0.000001222 0.000000381 5 6 0.000008244 -0.000003667 0.000000300 6 1 -0.000003063 0.000001731 0.000001270 7 1 -0.000000503 -0.000000317 -0.000001462 8 1 -0.000002822 -0.000002339 -0.000002290 9 6 0.000001136 -0.000006647 0.000000641 10 1 0.000000910 -0.000005260 -0.000002344 11 1 0.000000185 -0.000003463 0.000003020 12 1 -0.000001078 -0.000010979 0.000001028 13 6 -0.000000026 0.000008416 0.000000444 14 1 0.000005630 0.000002784 0.000000431 15 1 0.000003709 0.000002179 -0.000002352 16 7 0.000004498 -0.000002268 -0.000002301 17 6 0.000000044 0.000012867 0.000007645 18 7 -0.000006022 0.000005526 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012867 RMS 0.000004267 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 --- 0.00105 0.00236 0.00327 0.00336 0.00613 Eigenvalues --- 0.01024 0.01212 0.01565 0.01716 0.02435 Eigenvalues --- 0.02932 0.05332 0.06361 0.06410 0.06555 Eigenvalues --- 0.06726 0.06882 0.07509 0.08050 0.08649 Eigenvalues --- 0.10269 0.10851 0.11021 0.11032 0.11911 Eigenvalues --- 0.12748 0.12762 0.15805 0.18565 0.19364 Eigenvalues --- 0.19869 0.22998 0.39732 0.42211 0.42500 Eigenvalues --- 0.55469 0.62420 0.65469 0.65724 0.76013 Eigenvalues --- 0.77902 0.83258 0.87322 0.90336 0.91573 Eigenvalues --- 0.93412 0.94019 2.74504 Angle between quadratic step and forces= 75.04 degrees. Linear search not attempted -- first point. TrRot= 0.000012 -0.000028 0.000122 0.000009 0.000053 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.10804 0.00000 0.00000 -0.00045 -0.00029 1.10775 Y1 -1.67611 0.00000 0.00000 0.00004 0.00003 -1.67608 Z1 2.33841 0.00000 0.00000 -0.00025 -0.00019 2.33822 X2 -0.68566 -0.00001 0.00000 -0.00068 -0.00050 -0.68616 Y2 -2.68730 0.00000 0.00000 0.00043 0.00039 -2.68691 Z2 2.33385 0.00000 0.00000 -0.00044 -0.00028 2.33357 X3 2.67742 0.00000 0.00000 -0.00074 -0.00055 2.67687 Y3 -3.00867 0.00000 0.00000 -0.00031 -0.00029 -3.00895 Z3 2.29494 0.00000 0.00000 -0.00016 -0.00017 2.29477 X4 1.24652 0.00000 0.00000 -0.00033 -0.00010 1.24642 Y4 -0.47338 0.00000 0.00000 -0.00005 -0.00005 -0.47343 Z4 4.00589 0.00000 0.00000 -0.00020 -0.00014 4.00575 X5 1.10630 0.00001 0.00000 0.00036 0.00028 1.10658 Y5 -1.67581 0.00000 0.00000 0.00013 0.00012 -1.67569 Z5 -2.33850 0.00000 0.00000 -0.00025 -0.00019 -2.33868 X6 -0.68757 0.00000 0.00000 0.00034 0.00027 -0.68730 Y6 -2.68668 0.00000 0.00000 0.00016 0.00012 -2.68656 Z6 -2.33291 0.00000 0.00000 -0.00053 -0.00038 -2.33329 X7 1.24394 0.00000 0.00000 0.00062 0.00043 1.24437 Y7 -0.47292 0.00000 0.00000 0.00017 0.00017 -0.47275 Z7 -4.00593 0.00000 0.00000 -0.00020 -0.00015 -4.00608 X8 2.67548 0.00000 0.00000 0.00033 0.00028 2.67575 Y8 -3.00865 0.00000 0.00000 0.00010 0.00012 -3.00853 Z8 -2.29617 0.00000 0.00000 -0.00007 -0.00009 -2.29626 X9 3.73192 0.00000 0.00000 0.00004 0.00002 3.73194 Y9 1.39682 -0.00001 0.00000 -0.00006 -0.00002 1.39679 Z9 -0.00082 0.00000 0.00000 0.00026 0.00018 -0.00063 X10 3.82968 0.00000 0.00000 0.00045 0.00033 3.83001 Y10 2.57019 -0.00001 0.00000 -0.00018 -0.00013 2.57006 Z10 -1.69183 0.00000 0.00000 0.00020 0.00012 -1.69171 X11 3.83105 0.00000 0.00000 -0.00024 -0.00019 3.83086 Y11 2.56976 0.00000 0.00000 -0.00002 0.00002 2.56978 Z11 1.69042 0.00000 0.00000 0.00025 0.00017 1.69059 X12 5.27525 0.00000 0.00000 -0.00009 -0.00008 5.27517 Y12 0.03347 -0.00001 0.00000 -0.00023 -0.00016 0.03330 Z12 -0.00162 0.00000 0.00000 0.00064 0.00049 -0.00113 X13 -0.88510 0.00000 0.00000 -0.00003 -0.00005 -0.88515 Y13 1.89343 0.00001 0.00000 0.00012 0.00008 1.89351 Z13 0.00083 0.00000 0.00000 -0.00042 -0.00026 0.00057 X14 -0.66916 0.00001 0.00000 0.00031 0.00035 -0.66881 Y14 3.07710 0.00000 0.00000 0.00063 0.00059 3.07769 Z14 1.68093 0.00000 0.00000 -0.00082 -0.00066 1.68027 X15 -0.66921 0.00000 0.00000 -0.00031 -0.00044 -0.66965 Y15 3.07842 0.00000 0.00000 -0.00039 -0.00043 3.07798 Z15 -1.67835 0.00000 0.00000 -0.00083 -0.00068 -1.67903 X16 1.26021 0.00000 0.00000 -0.00001 0.00000 1.26021 Y16 -0.03501 0.00000 0.00000 0.00007 0.00007 -0.03494 Z16 0.00000 0.00000 0.00000 -0.00018 -0.00013 -0.00013 X17 -3.35766 0.00000 0.00000 0.00000 0.00000 -3.35765 Y17 0.66970 0.00001 0.00000 0.00001 -0.00008 0.66962 Z17 0.00033 0.00001 0.00000 0.00046 0.00076 0.00109 X18 -5.30146 -0.00001 0.00000 0.00022 0.00024 -5.30122 Y18 -0.34206 0.00001 0.00000 -0.00042 -0.00055 -0.34261 Z18 -0.00010 0.00000 0.00000 0.00119 0.00159 0.00150 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-6.180556D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 00:31:05 2012.