Entering Link 1 = C:\G09W\l1.exe PID= 4684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\exercise\endofreq.chk ---------------------------- # freq am1 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=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84749 0.69886 1.43627 H 0.3514 1.25466 2.2464 C 1.30383 1.35713 0.29665 H 1.15313 2.44398 0.19066 C 1.30326 -1.35725 0.29719 C 0.84717 -0.69838 1.43651 H 1.15223 -2.44407 0.1916 H 0.35078 -1.25365 2.24683 C 2.40146 0.76099 -0.5167 H 3.3764 1.12938 -0.09014 H 2.35152 1.14339 -1.57082 C 2.40131 -0.76193 -0.51616 H 3.37603 -1.12998 -0.08881 H 2.35171 -1.14516 -1.56996 C -0.2776 -0.70433 -1.02609 C -0.27732 0.70409 -1.02617 H 0.14212 -1.34945 -1.80211 H 0.14219 1.34884 -1.8026 O -2.15478 0.00027 0.21938 C -1.4676 -1.13949 -0.24333 C -1.46712 1.13971 -0.24331 O -1.95038 -2.21934 0.05782 O -1.94944 2.21978 0.05777 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 0.847490 0.698860 1.436274 2 1 0 0.351404 1.254661 2.246398 3 6 0 1.303831 1.357132 0.296654 4 1 0 1.153126 2.443979 0.190663 5 6 0 1.303259 -1.357248 0.297189 6 6 0 0.847173 -0.698385 1.436508 7 1 0 1.152231 -2.444071 0.191598 8 1 0 0.350777 -1.253650 2.246827 9 6 0 2.401458 0.760994 -0.516699 10 1 0 3.376403 1.129384 -0.090144 11 1 0 2.351519 1.143389 -1.570816 12 6 0 2.401310 -0.761932 -0.516156 13 1 0 3.376029 -1.129984 -0.088813 14 1 0 2.351709 -1.145156 -1.569961 15 6 0 -0.277604 -0.704331 -1.026086 16 6 0 -0.277321 0.704086 -1.026167 17 1 0 0.142117 -1.349449 -1.802107 18 1 0 0.142190 1.348839 -1.802602 19 8 0 -2.154784 0.000265 0.219381 20 6 0 -1.467596 -1.139488 -0.243332 21 6 0 -1.467119 1.139707 -0.243311 22 8 0 -1.950377 -2.219336 0.057815 23 8 0 -1.949439 2.219781 0.057767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100599 0.000000 3 C 1.392947 2.172354 0.000000 4 H 2.165733 2.506648 1.102353 0.000000 5 C 2.394330 3.395219 2.714380 3.805682 0.000000 6 C 1.397245 2.171658 2.394359 3.394140 1.392898 7 H 3.394127 4.306292 3.805675 4.888050 1.102336 8 H 2.171639 2.508311 3.395242 4.306278 2.172335 9 C 2.496553 3.475793 1.490541 2.211591 2.520992 10 H 2.985079 3.824362 2.120622 2.598071 3.260565 11 H 3.391503 4.310913 2.151925 2.496095 3.292639 12 C 2.891409 3.987539 2.521022 3.512182 1.490519 13 H 3.473337 4.504232 3.260114 4.218130 2.120619 14 H 3.834125 4.932032 3.292985 4.173523 2.151855 15 C 3.049262 3.865548 2.915512 3.665968 2.162518 16 C 2.707183 3.377590 2.162490 2.560094 2.915236 17 H 3.896182 4.818256 3.616623 4.402655 2.399032 18 H 3.377904 4.055495 2.399240 2.488861 3.616643 19 O 3.313988 3.458798 3.716056 4.112764 3.715771 20 C 3.400032 3.903776 3.769018 4.460691 2.831469 21 C 2.893573 3.085270 2.831430 2.958908 3.768543 22 O 4.271309 4.707096 4.841285 5.603203 3.374410 23 O 3.469336 3.318951 3.374165 3.113492 4.840713 6 7 8 9 10 6 C 0.000000 7 H 2.165706 0.000000 8 H 1.100611 2.506670 0.000000 9 C 2.891471 3.512078 3.987625 0.000000 10 H 3.473961 4.218518 4.504963 1.126133 0.000000 11 H 3.833952 4.173040 4.931851 1.122445 1.800825 12 C 2.496453 2.211494 3.475708 1.522926 2.170107 13 H 2.984627 2.598218 3.823958 2.169948 2.259368 14 H 3.391473 2.495800 4.310843 2.178358 2.900584 15 C 2.707311 2.560054 3.377658 3.095808 4.194075 16 C 3.048964 3.665714 3.865194 2.727390 3.795617 17 H 3.377813 2.488652 4.055439 3.348263 4.419958 18 H 3.896147 4.402634 4.818125 2.665221 3.666170 19 O 3.313798 4.112408 3.458421 4.677592 5.653737 20 C 2.893888 2.958816 3.085515 4.319275 5.351221 21 C 3.399459 4.460224 3.903036 3.896672 4.845953 22 O 3.469925 3.113612 3.319583 5.305743 6.293679 23 O 4.270557 5.602658 4.706134 4.624757 5.438330 11 12 13 14 15 11 H 0.000000 12 C 2.178310 0.000000 13 H 2.900720 1.126127 0.000000 14 H 2.288545 1.122420 1.800906 0.000000 15 C 3.259308 2.727623 3.795879 2.720921 0.000000 16 C 2.720373 3.095865 4.193973 3.259939 1.408417 17 H 3.339041 2.665108 3.666297 2.231126 1.092955 18 H 2.230935 3.348719 4.420334 3.340076 2.234885 19 O 4.981797 4.677601 5.653525 4.982190 2.360392 20 C 4.643207 3.896846 4.846098 4.043150 1.489344 21 C 4.042805 4.319191 5.350836 4.643710 2.329841 22 O 5.697953 4.625003 5.438639 4.723501 2.503648 23 O 4.723255 5.305565 6.293093 5.698436 3.538390 16 17 18 19 20 16 C 0.000000 17 H 2.234953 0.000000 18 H 1.092953 2.698288 0.000000 19 O 2.360429 3.344234 3.344123 0.000000 20 C 2.329882 2.250564 3.348806 1.409031 0.000000 21 C 1.489379 3.348938 2.250555 1.409006 2.279195 22 O 3.538436 2.931646 4.535622 2.234841 1.220590 23 O 2.503643 4.535763 2.931625 2.234846 3.406981 21 22 23 21 C 0.000000 22 O 3.406962 0.000000 23 O 1.220590 4.439118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.847490 0.698860 1.436274 2 1 0 0.351404 1.254661 2.246398 3 6 0 1.303831 1.357132 0.296654 4 1 0 1.153126 2.443979 0.190663 5 6 0 1.303259 -1.357248 0.297189 6 6 0 0.847173 -0.698384 1.436508 7 1 0 1.152231 -2.444071 0.191598 8 1 0 0.350777 -1.253650 2.246827 9 6 0 2.401458 0.760994 -0.516699 10 1 0 3.376403 1.129384 -0.090144 11 1 0 2.351519 1.143389 -1.570816 12 6 0 2.401310 -0.761932 -0.516156 13 1 0 3.376029 -1.129984 -0.088813 14 1 0 2.351709 -1.145156 -1.569961 15 6 0 -0.277604 -0.704331 -1.026086 16 6 0 -0.277321 0.704086 -1.026167 17 1 0 0.142117 -1.349449 -1.802107 18 1 0 0.142190 1.348839 -1.802602 19 8 0 -2.154784 0.000265 0.219381 20 6 0 -1.467596 -1.139488 -0.243332 21 6 0 -1.467119 1.139707 -0.243311 22 8 0 -1.950377 -2.219336 0.057815 23 8 0 -1.949439 2.219781 0.057767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576684 0.8579058 0.6508976 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6063807929 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515043729798E-01 A.U. after 15 cycles Convg = 0.9046D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.33D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.94D-08 Max=7.53D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.58D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55270 -1.45891 -1.44113 -1.36644 -1.22989 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.96995 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83217 -0.81050 -0.68082 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64363 -0.62922 -0.60029 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54616 -0.54055 -0.52975 -0.52505 Alpha occ. eigenvalues -- -0.48005 -0.47288 -0.45832 -0.45296 -0.44563 Alpha occ. eigenvalues -- -0.42903 -0.42334 -0.36847 -0.34504 Alpha virt. eigenvalues -- -0.03574 -0.02012 0.02875 0.05600 0.06850 Alpha virt. eigenvalues -- 0.06912 0.09385 0.10658 0.11414 0.11632 Alpha virt. eigenvalues -- 0.11753 0.12819 0.13415 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14324 0.14625 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15828 0.16198 0.17503 0.18344 0.19152 Alpha virt. eigenvalues -- 0.19768 0.22910 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150259 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847307 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083533 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861262 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083563 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150274 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861273 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847311 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140022 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909941 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140022 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900618 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909925 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206802 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206775 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826725 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826731 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258634 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678953 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678971 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265230 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265245 Mulliken atomic charges: 1 1 C -0.150259 2 H 0.152693 3 C -0.083533 4 H 0.138738 5 C -0.083563 6 C -0.150274 7 H 0.138727 8 H 0.152689 9 C -0.140022 10 H 0.099377 11 H 0.090059 12 C -0.140022 13 H 0.099382 14 H 0.090075 15 C -0.206802 16 C -0.206775 17 H 0.173275 18 H 0.173269 19 O -0.258634 20 C 0.321047 21 C 0.321029 22 O -0.265230 23 O -0.265245 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002434 3 C 0.055205 5 C 0.055164 6 C 0.002415 9 C 0.049414 12 C 0.049435 15 C -0.033527 16 C -0.033506 19 O -0.258634 20 C 0.321047 21 C 0.321029 22 O -0.265230 23 O -0.265245 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188743 2 H 0.147486 3 C -0.067270 4 H 0.098228 5 C -0.067195 6 C -0.188753 7 H 0.098209 8 H 0.147476 9 C -0.041743 10 H 0.050500 11 H 0.036029 12 C -0.041785 13 H 0.050498 14 H 0.036049 15 C -0.150395 16 C -0.150166 17 H 0.116753 18 H 0.116711 19 O -0.809707 20 C 1.114988 21 C 1.114827 22 O -0.711026 23 O -0.710974 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041257 2 H 0.000000 3 C 0.030958 4 H 0.000000 5 C 0.031014 6 C -0.041277 7 H 0.000000 8 H 0.000000 9 C 0.044786 10 H 0.000000 11 H 0.000000 12 C 0.044763 13 H 0.000000 14 H 0.000000 15 C -0.033642 16 C -0.033455 17 H 0.000000 18 H 0.000000 19 O -0.809707 20 C 1.114988 21 C 1.114827 22 O -0.711026 23 O -0.710974 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8552 Y= -0.0008 Z= -1.9295 Tot= 6.1649 N-N= 4.686063807929D+02 E-N=-8.394166696290D+02 KE=-4.711666604785D+01 Exact polarizability: 98.577 0.014 121.594 0.856 0.000 82.648 Approx polarizability: 66.311 0.018 116.032 0.822 0.003 72.244 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 --- -805.9624 -2.8109 -0.6633 -0.3087 -0.0104 1.1851 Low frequencies --- 2.0452 62.2618 111.7636 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -805.9624 62.2590 111.7633 Red. masses -- 6.7022 4.3315 6.7996 Frc consts -- 2.5651 0.0099 0.0500 IR Inten -- 72.0563 1.5323 3.4387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 2 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 5 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 6 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 7 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 8 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 9 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 10 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 11 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 12 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 13 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 14 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 15 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 16 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 17 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 18 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 21 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.21 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.5842 166.5633 188.1937 Red. masses -- 7.1881 15.5146 2.2263 Frc consts -- 0.0546 0.2536 0.0465 IR Inten -- 0.2316 0.9898 0.4156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.05 0.00 -0.02 0.02 0.08 0.00 2 1 -0.15 0.08 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 4 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 5 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.02 6 6 0.07 0.08 0.04 -0.05 0.00 -0.02 -0.02 0.08 0.00 7 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 8 1 0.15 0.08 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 9 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 10 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 11 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 12 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 13 1 0.07 0.16 -0.11 -0.01 0.00 0.04 -0.11 -0.24 -0.37 14 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 15 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 18 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 19 8 0.00 -0.01 0.00 0.44 0.00 0.63 0.00 -0.03 0.00 20 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 21 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7192 241.5938 340.3348 Red. masses -- 4.0765 3.2206 3.0440 Frc consts -- 0.1181 0.1108 0.2077 IR Inten -- 4.6918 0.6197 0.4155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 2 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 5 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 6 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 7 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 8 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 9 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 10 1 0.15 0.01 0.21 0.08 0.13 -0.35 -0.03 0.00 0.34 11 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 12 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 13 1 0.15 -0.01 0.21 -0.09 0.13 0.35 -0.03 0.00 0.34 14 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 15 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 16 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 17 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 18 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 21 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.3556 447.5827 492.2863 Red. masses -- 10.8271 7.7095 2.1130 Frc consts -- 0.9820 0.9100 0.3017 IR Inten -- 18.4986 0.2219 0.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 2 1 -0.07 0.00 0.00 -0.10 -0.06 -0.02 0.53 0.06 0.26 3 6 0.03 0.01 0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 4 1 0.10 0.02 0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 5 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 6 6 -0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 7 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 8 1 -0.07 0.00 0.00 0.10 -0.06 0.02 -0.53 0.06 -0.26 9 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 10 1 0.01 0.00 -0.19 0.02 -0.08 0.01 -0.09 0.01 0.19 11 1 -0.18 -0.01 -0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 12 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 13 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 14 1 -0.18 0.01 -0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 15 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 16 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 17 1 0.20 0.01 -0.11 0.09 -0.18 0.37 0.03 -0.05 0.07 18 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 20 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 0.01 0.02 21 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 22 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6779 583.1939 600.6347 Red. masses -- 6.4135 5.5401 5.4317 Frc consts -- 1.1417 1.1102 1.1545 IR Inten -- 11.8581 0.8329 0.7922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 2 1 0.05 0.02 0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 3 6 -0.04 0.02 0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 1 0.03 0.02 -0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 5 6 0.04 0.02 -0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 6 6 0.01 0.06 -0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 7 1 -0.03 0.02 0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 8 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 9 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 10 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 11 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 12 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 13 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 14 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 15 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 16 6 -0.19 0.13 0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 17 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 18 1 -0.32 0.33 0.11 0.12 -0.09 0.01 0.06 0.00 0.06 19 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 20 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 0.08 21 6 -0.23 -0.13 0.04 0.09 0.04 0.00 0.07 0.00 0.08 22 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 23 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.9674 698.3224 732.4283 Red. masses -- 7.2745 12.1301 5.9073 Frc consts -- 1.9700 3.4852 1.8671 IR Inten -- 6.6043 1.4053 5.9713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 1 0.02 -0.06 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 4 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 5 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 6 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 7 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 8 1 0.02 0.06 0.00 0.02 0.01 0.00 0.02 0.01 0.01 9 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 10 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 11 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 12 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 13 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 14 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 15 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 16 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 17 1 0.31 0.09 0.15 -0.01 -0.25 0.14 -0.40 0.19 -0.20 18 1 0.31 -0.09 0.15 -0.01 0.25 0.14 0.41 0.19 0.20 19 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 20 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 21 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 22 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3168 800.4346 801.8627 Red. masses -- 6.3633 1.2578 1.1397 Frc consts -- 2.2421 0.4748 0.4318 IR Inten -- 2.2925 1.1144 62.5479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 2 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 5 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 7 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 8 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 9 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 10 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 11 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.13 0.08 0.01 12 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 13 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 14 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.13 -0.08 0.01 15 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.05 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.05 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.7250 896.0872 974.1418 Red. masses -- 1.5258 1.1393 1.6024 Frc consts -- 0.6957 0.5390 0.8959 IR Inten -- 1.6642 15.5867 0.2234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.08 0.05 -0.01 0.03 -0.10 0.04 0.03 2 1 0.18 -0.01 0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 3 6 -0.02 0.08 -0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 4 1 0.45 0.18 0.37 0.21 0.06 0.19 0.31 -0.01 0.14 5 6 0.02 0.08 0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 6 6 0.01 -0.05 0.08 0.05 0.01 0.04 0.10 0.04 -0.03 7 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 8 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 9 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 10 1 -0.15 -0.02 0.20 -0.01 -0.11 0.09 0.12 0.03 -0.15 11 1 0.12 -0.02 -0.01 0.06 0.09 0.03 -0.09 0.07 0.02 12 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 13 1 0.15 -0.02 -0.20 -0.01 0.11 0.09 -0.12 0.03 0.15 14 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 15 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 17 1 -0.01 -0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 18 1 0.02 -0.06 0.01 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 20 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 21 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7855 982.9597 995.2627 Red. masses -- 1.3118 1.4238 1.8940 Frc consts -- 0.7435 0.8105 1.1053 IR Inten -- 1.7908 6.1048 0.0744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 2 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 0.09 -0.08 -0.02 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 5 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 6 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 7 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 8 1 0.19 -0.01 0.15 0.49 -0.03 0.26 -0.09 -0.08 0.02 9 6 0.01 0.03 -0.03 -0.01 0.01 -0.01 0.00 -0.04 0.08 10 1 0.07 -0.16 0.01 -0.04 0.02 0.06 0.11 -0.13 -0.14 11 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 12 6 0.01 -0.03 -0.03 0.01 0.01 0.01 0.00 -0.04 -0.08 13 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 14 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 15 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 16 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 17 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 18 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.34 -0.15 -0.31 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 21 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7867 1060.4111 1071.3400 Red. masses -- 2.1780 1.6547 1.9821 Frc consts -- 1.4385 1.0963 1.3404 IR Inten -- 1.7549 2.3941 7.1896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 2 1 -0.09 -0.16 0.08 0.03 0.20 -0.17 0.03 0.02 0.02 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 5 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 6 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 7 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 8 1 -0.08 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 9 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.02 0.00 -0.04 10 1 0.08 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 11 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 12 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.02 0.00 0.04 13 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.00 -0.15 14 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 15 6 0.03 -0.01 -0.05 0.05 -0.02 0.00 0.06 -0.03 -0.09 16 6 0.03 0.01 -0.05 -0.05 -0.02 0.00 -0.06 -0.03 0.09 17 1 0.05 -0.20 0.11 -0.05 0.19 -0.22 0.56 0.30 -0.07 18 1 0.05 0.20 0.11 0.05 0.19 0.23 -0.56 0.30 0.08 19 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 20 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 21 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1093.9967 1099.3676 1099.7428 Red. masses -- 1.6574 2.2172 1.7791 Frc consts -- 1.1687 1.5789 1.2677 IR Inten -- 5.2221 7.7983 13.9419 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 -0.01 0.00 -0.05 2 1 -0.03 -0.04 0.01 -0.01 0.01 0.00 0.14 0.34 -0.19 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 4 1 0.03 0.03 0.16 0.03 0.00 -0.05 -0.05 -0.11 -0.16 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 7 1 0.03 -0.03 0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 8 1 -0.02 0.03 0.01 0.00 -0.01 -0.01 -0.14 0.34 0.19 9 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 10 1 -0.06 0.20 0.01 0.01 -0.02 -0.03 -0.23 0.18 0.22 11 1 0.06 -0.05 -0.05 0.01 -0.04 -0.01 -0.08 0.25 0.10 12 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 13 1 -0.06 -0.20 0.01 0.01 0.02 -0.03 0.23 0.18 -0.22 14 1 0.06 0.05 -0.05 0.01 0.03 -0.01 0.08 0.25 -0.10 15 6 -0.11 0.03 0.07 0.12 0.01 -0.09 -0.04 0.02 -0.01 16 6 -0.11 -0.03 0.07 0.12 -0.01 -0.09 0.04 0.02 0.01 17 1 0.27 0.54 -0.15 0.42 0.43 -0.28 0.02 -0.12 0.14 18 1 0.27 -0.54 -0.15 0.42 -0.43 -0.28 -0.01 -0.12 -0.14 19 8 0.03 0.00 -0.03 -0.16 0.00 0.10 0.00 -0.06 0.00 20 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 21 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 22 8 0.03 0.06 -0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 23 8 0.03 -0.06 -0.02 -0.04 0.06 0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4801 1170.7077 1181.9873 Red. masses -- 1.2120 1.1503 1.2211 Frc consts -- 0.9700 0.9289 1.0051 IR Inten -- 1.6837 1.5612 0.7436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 2 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 3 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 0.01 4 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 5 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 0.01 6 6 0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 7 1 -0.05 0.03 0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 8 1 0.03 0.01 -0.05 0.01 -0.06 -0.02 0.13 -0.38 -0.25 9 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 0.02 0.02 10 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 11 1 -0.26 0.35 0.18 0.05 -0.41 -0.09 0.00 -0.11 -0.03 12 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 13 1 0.22 0.36 -0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 14 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 1 0.12 0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 18 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.6015 1204.0098 1208.7404 Red. masses -- 1.4162 1.1564 3.0209 Frc consts -- 1.2048 0.9877 2.6005 IR Inten -- 1.1195 34.9470 232.0838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 2 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 -0.02 -0.15 0.08 3 6 -0.03 0.08 -0.02 0.00 0.01 -0.02 0.02 0.00 0.00 4 1 0.14 0.09 -0.15 0.33 0.01 -0.46 0.19 0.00 -0.32 5 6 -0.03 -0.08 -0.02 0.00 0.01 0.02 -0.02 0.00 0.00 6 6 -0.02 -0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 7 1 0.14 -0.09 -0.16 -0.33 0.01 0.46 -0.19 0.00 0.32 8 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 0.02 -0.15 -0.08 9 6 0.02 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 10 1 0.13 -0.11 -0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 11 1 0.02 0.08 0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 12 6 0.02 -0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 13 1 0.13 0.11 -0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 14 1 0.02 -0.08 0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 15 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 16 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 17 1 0.07 -0.01 0.04 0.04 0.08 -0.06 -0.32 -0.33 0.15 18 1 0.07 0.01 0.04 -0.04 0.08 0.06 0.32 -0.33 -0.15 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 21 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4519 1306.2848 1335.6447 Red. masses -- 1.1165 2.8397 1.3215 Frc consts -- 1.0122 2.8550 1.3890 IR Inten -- 2.6993 10.7982 0.0558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 2 1 0.02 0.04 -0.04 0.01 0.08 -0.04 0.07 0.39 -0.22 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 5 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 6 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 7 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 8 1 0.02 -0.04 -0.04 -0.01 0.08 0.04 -0.07 0.39 0.22 9 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 11 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 14 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 15 6 0.02 0.01 0.00 0.19 0.08 -0.15 -0.01 -0.01 0.01 16 6 0.02 -0.01 0.00 -0.19 0.08 0.15 0.01 -0.01 -0.01 17 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 18 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.2450 1391.5210 1403.9409 Red. masses -- 8.0699 1.1131 1.4360 Frc consts -- 9.2029 1.2699 1.6676 IR Inten -- 207.8979 2.6520 10.3534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 2 1 0.00 -0.01 -0.01 0.01 0.04 -0.03 0.01 -0.04 0.00 3 6 0.00 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.04 0.00 4 1 0.03 -0.01 -0.02 -0.02 0.01 0.01 0.10 -0.04 -0.10 5 6 0.00 0.01 0.01 0.01 0.02 -0.01 0.02 0.04 0.00 6 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.02 -0.02 7 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.10 0.04 -0.10 8 1 0.00 0.01 -0.01 -0.01 0.04 0.03 0.01 0.04 0.00 9 6 -0.02 0.01 0.01 -0.03 -0.05 0.02 -0.08 0.08 0.06 10 1 0.02 0.08 -0.13 0.07 0.25 -0.41 0.11 0.17 -0.42 11 1 0.14 0.05 0.01 0.44 0.24 0.08 0.48 0.12 0.03 12 6 -0.02 0.00 0.01 0.03 -0.05 -0.02 -0.08 -0.08 0.06 13 1 0.02 -0.09 -0.15 -0.07 0.25 0.41 0.11 -0.17 -0.41 14 1 0.16 -0.06 0.02 -0.44 0.24 -0.08 0.48 -0.11 0.03 15 6 0.12 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.12 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.23 0.24 -0.18 0.03 0.02 0.00 -0.04 -0.02 0.00 18 1 0.23 -0.25 -0.18 -0.03 0.02 0.00 -0.04 0.02 0.00 19 8 0.28 0.00 -0.19 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 -0.34 0.22 0.24 0.00 0.00 0.00 0.02 -0.01 -0.01 21 6 -0.34 -0.22 0.24 0.00 0.00 0.00 0.02 0.01 -0.01 22 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2877 1441.4295 1480.2673 Red. masses -- 2.0958 2.3169 5.6554 Frc consts -- 2.4490 2.8363 7.3011 IR Inten -- 1.5283 3.1148 98.0995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 2 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.06 -0.01 3 6 0.02 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 4 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 0.12 -0.01 0.11 5 6 0.02 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 6 6 0.00 0.01 0.00 0.01 -0.05 -0.04 0.04 -0.14 -0.08 7 1 0.18 0.04 -0.16 -0.01 0.07 0.06 0.12 0.01 0.11 8 1 0.00 0.07 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 9 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 0.05 0.00 -0.02 10 1 0.05 -0.34 0.25 -0.17 0.30 0.19 0.13 -0.16 -0.09 11 1 -0.21 -0.38 -0.16 -0.26 0.35 0.10 0.08 -0.10 -0.05 12 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 0.05 0.00 -0.02 13 1 0.05 0.34 0.25 0.17 0.30 -0.19 0.13 0.16 -0.09 14 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 0.08 0.10 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 17 1 0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 18 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1545.0087 1672.6993 1695.7453 Red. masses -- 4.5398 9.5408 8.4342 Frc consts -- 6.3849 15.7278 14.2895 IR Inten -- 2.8048 13.5909 18.2284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 2 1 -0.13 -0.15 0.32 0.02 0.02 0.06 -0.04 0.30 0.00 3 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 0.21 0.13 -0.34 4 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 5 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 -0.21 0.14 0.34 6 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 7 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 8 1 -0.13 0.15 0.32 0.02 -0.02 0.06 0.04 0.30 0.00 9 6 -0.06 0.03 0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 10 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 11 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 12 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 13 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 14 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 15 6 0.01 0.06 0.00 0.01 -0.33 0.03 0.02 -0.01 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 0.03 -0.02 0.00 0.00 17 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 18 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 0.05 0.01 0.04 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.1762 2175.6136 2985.4698 Red. masses -- 13.1581 12.8779 1.0862 Frc consts -- 34.1617 35.9136 5.7039 IR Inten -- 616.7792 199.7759 0.5104 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 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 15 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 21 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9843 3078.3654 3079.2569 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8244 5.8568 5.8770 IR Inten -- 11.2812 6.3120 2.0398 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 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.02 10 1 0.51 0.20 0.21 -0.36 -0.12 -0.18 0.34 0.12 0.17 11 1 0.00 -0.14 0.36 0.04 -0.20 0.58 -0.04 0.17 -0.50 12 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 13 1 0.51 -0.20 0.21 -0.32 0.11 -0.16 -0.38 0.13 -0.18 14 1 0.00 0.14 0.36 0.04 0.18 0.52 0.04 0.20 0.57 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.6247 3165.5999 3179.7058 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3643 6.3616 6.4209 IR Inten -- 49.5778 10.5977 45.9264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 2 1 0.08 -0.09 -0.12 -0.08 0.09 0.13 0.30 -0.34 -0.51 3 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 4 1 -0.10 0.72 -0.07 0.09 -0.63 0.07 0.02 -0.15 0.02 5 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 0.01 0.00 6 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.04 7 1 0.09 0.64 0.06 0.10 0.71 0.07 -0.02 -0.16 -0.02 8 1 -0.07 -0.08 0.11 -0.09 -0.10 0.15 -0.31 -0.35 0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3190.0820 3219.9713 3226.7821 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5164 6.6010 6.6711 IR Inten -- 73.9623 52.8631 86.1568 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.30 0.35 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 8 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 17 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 18 1 -0.01 -0.02 0.02 0.27 0.42 -0.50 -0.27 -0.42 0.50 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.989702103.658882772.69624 X 0.99984 -0.00002 -0.01763 Y 0.00002 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04117 0.03124 Rotational constants (GHZ): 1.25767 0.85791 0.65090 1 imaginary frequencies ignored. Zero-point vibrational energy 485721.9 (Joules/Mol) 116.09033 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.58 160.80 163.42 239.65 270.77 (Kelvin) 319.00 347.60 489.67 564.51 643.97 708.29 790.86 839.08 864.18 975.44 1004.73 1053.80 1112.63 1151.65 1153.70 1265.73 1289.27 1401.57 1411.13 1414.26 1431.96 1523.36 1525.69 1541.42 1574.02 1581.74 1582.28 1676.86 1684.39 1700.61 1728.83 1732.30 1739.11 1784.73 1879.45 1921.69 2001.69 2002.09 2019.96 2026.21 2073.89 2129.77 2222.92 2406.64 2439.80 3020.24 3130.22 4295.42 4327.81 4429.08 4430.36 4553.18 4554.59 4574.88 4589.81 4632.81 4642.61 Zero-point correction= 0.185002 (Hartree/Particle) Thermal correction to Energy= 0.195190 Thermal correction to Enthalpy= 0.196134 Thermal correction to Gibbs Free Energy= 0.148857 Sum of electronic and zero-point Energies= 0.133497 Sum of electronic and thermal Energies= 0.143686 Sum of electronic and thermal Enthalpies= 0.144630 Sum of electronic and thermal Free Energies= 0.097352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.484 39.444 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.505 Vibrational 120.706 33.482 27.562 Vibration 1 0.597 1.972 4.384 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.474 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.791 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339422D-68 -68.469260 -157.656297 Total V=0 0.422124D+17 16.625440 38.281490 Vib (Bot) 0.350925D-82 -82.454785 -189.859159 Vib (Bot) 1 0.331595D+01 0.520608 1.198743 Vib (Bot) 2 0.183186D+01 0.262892 0.605330 Vib (Bot) 3 0.180178D+01 0.255701 0.588773 Vib (Bot) 4 0.121125D+01 0.083234 0.191653 Vib (Bot) 5 0.106418D+01 0.027014 0.062201 Vib (Bot) 6 0.891491D+00 -0.049883 -0.114859 Vib (Bot) 7 0.811023D+00 -0.090967 -0.209459 Vib (Bot) 8 0.545480D+00 -0.263221 -0.606089 Vib (Bot) 9 0.456800D+00 -0.340274 -0.783510 Vib (Bot) 10 0.383892D+00 -0.415791 -0.957395 Vib (Bot) 11 0.336135D+00 -0.473486 -1.090241 Vib (Bot) 12 0.285587D+00 -0.544261 -1.253207 Vib (Bot) 13 0.260453D+00 -0.584271 -1.345334 Vib (Bot) 14 0.248441D+00 -0.604777 -1.392550 Vib (V=0) 0.436430D+03 2.639915 6.078628 Vib (V=0) 1 0.385343D+01 0.585848 1.348964 Vib (V=0) 2 0.239887D+01 0.380006 0.874997 Vib (V=0) 3 0.236987D+01 0.374724 0.862833 Vib (V=0) 4 0.181039D+01 0.257773 0.593544 Vib (V=0) 5 0.167579D+01 0.224218 0.516282 Vib (V=0) 6 0.152213D+01 0.182453 0.420113 Vib (V=0) 7 0.145276D+01 0.162195 0.373467 Vib (V=0) 8 0.123997D+01 0.093409 0.215083 Vib (V=0) 9 0.117725D+01 0.070868 0.163180 Vib (V=0) 10 0.113038D+01 0.053223 0.122550 Vib (V=0) 11 0.110248D+01 0.042372 0.097566 Vib (V=0) 12 0.107581D+01 0.031737 0.073076 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105832D+01 0.024618 0.056684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103564D+07 6.015210 13.850532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032270 0.000017299 0.000043562 2 1 -0.000019566 0.000028388 0.000001794 3 6 0.000031041 0.000046186 -0.000076994 4 1 0.000033229 0.000012200 0.000030599 5 6 0.000057241 -0.000088876 -0.000087767 6 6 -0.000058519 0.000005838 0.000096318 7 1 0.000023443 -0.000027395 0.000032741 8 1 -0.000016953 -0.000027024 -0.000002524 9 6 0.000023076 0.000054430 -0.000029200 10 1 -0.000010521 -0.000023546 0.000010349 11 1 -0.000004884 0.000006788 0.000003036 12 6 0.000035818 -0.000016833 -0.000014830 13 1 -0.000008475 0.000001468 0.000004406 14 1 0.000003350 -0.000003483 -0.000009068 15 6 -0.000124768 -0.000016802 0.000012689 16 6 -0.000178723 0.000012339 0.000003396 17 1 -0.000013387 0.000027720 0.000000059 18 1 0.000003328 -0.000017527 0.000012196 19 8 0.000063857 -0.000006184 -0.000165415 20 6 0.000073418 0.000015250 0.000130890 21 6 0.000075392 -0.000002371 0.000098478 22 8 0.000023650 0.000052727 -0.000051724 23 8 0.000021223 -0.000050592 -0.000042990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178723 RMS 0.000052179 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 --- -0.25760 0.00075 0.00298 0.00341 0.00467 Eigenvalues --- 0.00932 0.00995 0.01145 0.01654 0.01706 Eigenvalues --- 0.02937 0.03027 0.03835 0.03913 0.04343 Eigenvalues --- 0.04620 0.04768 0.05301 0.05522 0.05532 Eigenvalues --- 0.05632 0.06251 0.06625 0.07486 0.08465 Eigenvalues --- 0.09153 0.10032 0.11307 0.11868 0.12964 Eigenvalues --- 0.15002 0.16141 0.17484 0.19888 0.21557 Eigenvalues --- 0.22731 0.23165 0.25781 0.26004 0.26863 Eigenvalues --- 0.29100 0.33842 0.43762 0.44607 0.56133 Eigenvalues --- 0.63970 0.63989 0.70192 0.76414 0.77001 Eigenvalues --- 0.77321 0.82133 0.86393 0.94027 0.94850 Eigenvalues --- 0.95524 0.95783 1.09959 1.23576 1.35580 Eigenvalues --- 1.36043 2.24370 2.38228 Eigenvalue 1 is -2.58D-01 should be greater than 0.000000 Eigenvector: Z15 Z16 X16 X15 Z5 1 0.34095 0.34084 0.33293 0.33287 -0.32520 Z3 X3 X5 Y16 Y15 1 -0.32516 -0.30863 -0.30857 0.15784 -0.15777 Angle between quadratic step and forces= 74.01 degrees. Linear search not attempted -- first point. TrRot= 0.000062 0.000017 0.000150 0.000001 0.000058 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.60152 -0.00003 0.00000 -0.00158 -0.00136 1.60016 Y1 1.32065 0.00002 0.00000 -0.00016 -0.00014 1.32051 Z1 2.71416 0.00004 0.00000 -0.00106 -0.00100 2.71316 X2 0.66406 -0.00002 0.00000 -0.00293 -0.00263 0.66143 Y2 2.37097 0.00003 0.00000 0.00012 0.00014 2.37110 Z2 4.24508 0.00000 0.00000 -0.00199 -0.00188 4.24320 X3 2.46388 0.00003 0.00000 0.00003 0.00012 2.46400 Y3 2.56461 0.00005 0.00000 0.00003 0.00005 2.56466 Z3 0.56059 -0.00008 0.00000 -0.00042 -0.00042 0.56018 X4 2.17909 0.00003 0.00000 0.00133 0.00140 2.18050 Y4 4.61845 0.00001 0.00000 0.00033 0.00035 4.61880 Z4 0.36030 0.00003 0.00000 0.00059 0.00062 0.36092 X5 2.46280 0.00006 0.00000 0.00036 0.00046 2.46326 Y5 -2.56483 -0.00009 0.00000 -0.00031 -0.00029 -2.56511 Z5 0.56161 -0.00009 0.00000 -0.00057 -0.00056 0.56105 X6 1.60093 -0.00006 0.00000 -0.00136 -0.00114 1.59978 Y6 -1.31976 0.00001 0.00000 -0.00025 -0.00023 -1.31999 Z6 2.71461 0.00010 0.00000 -0.00106 -0.00100 2.71361 X7 2.17740 0.00002 0.00000 0.00167 0.00176 2.17916 Y7 -4.61862 -0.00003 0.00000 -0.00064 -0.00061 -4.61924 Z7 0.36207 0.00003 0.00000 0.00039 0.00041 0.36248 X8 0.66287 -0.00002 0.00000 -0.00244 -0.00213 0.66075 Y8 -2.36905 -0.00003 0.00000 -0.00075 -0.00073 -2.36979 Z8 4.24589 0.00000 0.00000 -0.00200 -0.00189 4.24400 X9 4.53810 0.00002 0.00000 0.00049 0.00049 4.53859 Y9 1.43807 0.00005 0.00000 0.00011 0.00014 1.43821 Z9 -0.97642 -0.00003 0.00000 0.00018 0.00007 -0.97635 X10 6.38048 -0.00001 0.00000 0.00015 0.00019 6.38067 Y10 2.13423 -0.00002 0.00000 -0.00060 -0.00058 2.13365 Z10 -0.17035 0.00001 0.00000 0.00151 0.00129 -0.16905 X11 4.44373 0.00000 0.00000 0.00142 0.00131 4.44504 Y11 2.16069 0.00001 0.00000 0.00070 0.00073 2.16142 Z11 -2.96841 0.00000 0.00000 0.00038 0.00027 -2.96814 X12 4.53782 0.00004 0.00000 0.00035 0.00036 4.53817 Y12 -1.43984 -0.00002 0.00000 0.00004 0.00006 -1.43978 Z12 -0.97539 -0.00001 0.00000 -0.00036 -0.00047 -0.97586 X13 6.37977 -0.00001 0.00000 0.00023 0.00028 6.38005 Y13 -2.13536 0.00000 0.00000 -0.00014 -0.00012 -2.13548 Z13 -0.16783 0.00000 0.00000 -0.00028 -0.00050 -0.16833 X14 4.44409 0.00000 0.00000 0.00044 0.00033 4.44442 Y14 -2.16403 0.00000 0.00000 0.00037 0.00040 -2.16364 Z14 -2.96680 -0.00001 0.00000 -0.00050 -0.00061 -2.96740 X15 -0.52460 -0.00012 0.00000 -0.00030 -0.00035 -0.52495 Y15 -1.33099 -0.00002 0.00000 -0.00001 0.00001 -1.33098 Z15 -1.93902 0.00001 0.00000 0.00015 0.00033 -1.93869 X16 -0.52406 -0.00018 0.00000 -0.00045 -0.00050 -0.52456 Y16 1.33053 0.00001 0.00000 0.00000 0.00002 1.33055 Z16 -1.93918 0.00000 0.00000 -0.00015 0.00003 -1.93914 X17 0.26856 -0.00001 0.00000 -0.00107 -0.00121 0.26736 Y17 -2.55009 0.00003 0.00000 0.00035 0.00037 -2.54972 Z17 -3.40549 0.00000 0.00000 -0.00048 -0.00035 -3.40584 X18 0.26870 0.00000 0.00000 -0.00047 -0.00061 0.26809 Y18 2.54894 -0.00002 0.00000 -0.00039 -0.00038 2.54856 Z18 -3.40642 0.00001 0.00000 -0.00041 -0.00028 -3.40670 X19 -4.07195 0.00006 0.00000 -0.00007 0.00002 -4.07193 Y19 0.00050 -0.00001 0.00000 0.00018 0.00019 0.00069 Z19 0.41457 -0.00017 0.00000 -0.00040 -0.00002 0.41455 X20 -2.77335 0.00007 0.00000 0.00075 0.00078 -2.77257 Y20 -2.15332 0.00002 0.00000 0.00010 0.00011 -2.15321 Z20 -0.45983 0.00013 0.00000 0.00139 0.00170 -0.45813 X21 -2.77245 0.00008 0.00000 0.00047 0.00051 -2.77195 Y21 2.15373 0.00000 0.00000 0.00017 0.00018 2.15392 Z21 -0.45979 0.00010 0.00000 0.00062 0.00093 -0.45886 X22 -3.68568 0.00002 0.00000 0.00116 0.00123 -3.68445 Y22 -4.19394 0.00005 0.00000 0.00013 0.00014 -4.19380 Z22 0.10926 -0.00005 0.00000 0.00195 0.00231 0.11157 X23 -3.68391 0.00002 0.00000 0.00061 0.00067 -3.68323 Y23 4.19478 -0.00005 0.00000 0.00018 0.00019 4.19497 Z23 0.10916 -0.00004 0.00000 0.00063 0.00099 0.11015 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-4.507109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP18|Freq|RAM1|ZDO|C10H10O3|JC808|23-Mar-2011|0||# freq am1 geom=connectivity||Title Card Required||0,1|C,0.84749047,0.698859 96,1.43627357|H,0.35140377,1.25466131,2.24639829|C,1.30383054,1.357132 37,0.29665403|H,1.15312574,2.44397907,0.19066311|C,1.303259,-1.3572475 8,0.29718903|C,0.84717308,-0.6983845,1.43650842|H,1.1522306,-2.4440709 2,0.19159825|H,0.3507772,-1.25364984,2.2468268|C,2.4014584,0.76099377, -0.51669899|H,3.37640264,1.12938359,-0.09014415|H,2.35151901,1.1433887 4,-1.57081593|C,2.40130995,-0.76193191,-0.51615584|H,3.37602937,-1.129 98419,-0.08881296|H,2.35170898,-1.14515632,-1.56996082|C,-0.27760399,- 0.70433134,-1.02608624|C,-0.27732062,0.70408572,-1.02616727|H,0.142117 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 18:20:56 2011.