Entering Link 1 = C:\G09W\l1.exe PID= 3604. 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\exofreq.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 -2.3064 0.69714 -0.66386 H -2.91331 1.25339 -1.39257 C -1.37028 1.35482 0.13351 H -1.21168 2.44056 0.02869 C -1.36947 -1.35523 0.13493 C -2.306 -0.69898 -0.66313 H -1.21004 -2.44097 0.0313 H -2.91253 -1.25635 -1.39131 C -0.96633 0.76157 1.43881 H -1.69367 1.13128 2.21482 H 0.04452 1.14641 1.74449 C -0.9658 -0.76035 1.4396 H -1.69259 -1.12969 2.21625 H 0.04551 -1.14422 1.74497 C 0.2922 -0.70527 -1.10018 C 0.29189 0.70493 -1.10033 H -0.06564 -1.34749 -1.90847 H -0.06539 1.34681 -1.90913 O 2.07755 0.00032 0.27332 C 1.42526 -1.13966 -0.23859 C 1.42471 1.13992 -0.23867 O 1.88532 -2.21862 0.09895 O 1.88415 2.21918 0.09878 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 -2.306396 0.697143 -0.663862 2 1 0 -2.913305 1.253393 -1.392573 3 6 0 -1.370284 1.354818 0.133514 4 1 0 -1.211683 2.440555 0.028685 5 6 0 -1.369473 -1.355229 0.134929 6 6 0 -2.306003 -0.698983 -0.663125 7 1 0 -1.210044 -2.440972 0.031300 8 1 0 -2.912530 -1.256346 -1.391305 9 6 0 -0.966334 0.761571 1.438814 10 1 0 -1.693672 1.131280 2.214817 11 1 0 0.044517 1.146408 1.744487 12 6 0 -0.965798 -0.760346 1.439597 13 1 0 -1.692586 -1.129687 2.216253 14 1 0 0.045512 -1.144222 1.744965 15 6 0 0.292195 -0.705271 -1.100184 16 6 0 0.291890 0.704926 -1.100326 17 1 0 -0.065635 -1.347493 -1.908466 18 1 0 -0.065389 1.346809 -1.909135 19 8 0 2.077553 0.000317 0.273323 20 6 0 1.425264 -1.139664 -0.238592 21 6 0 1.424706 1.139921 -0.238669 22 8 0 1.885319 -2.218624 0.098949 23 8 0 1.884154 2.219177 0.098778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099441 0.000000 3 C 1.394508 2.172589 0.000000 4 H 2.171982 2.514925 1.102256 0.000000 5 C 2.393350 3.394346 2.710048 3.800548 0.000000 6 C 1.396127 2.170871 2.393388 3.396004 1.394503 7 H 3.396028 4.310086 3.800546 4.881528 1.102268 8 H 2.170874 2.509739 3.394375 4.310028 2.172601 9 C 2.494226 3.471215 1.489605 2.206274 2.518626 10 H 2.975013 3.809944 2.118105 2.593393 3.257877 11 H 3.395405 4.312923 2.154142 2.489343 3.293665 12 C 2.888948 3.983606 2.518607 3.506694 1.489630 13 H 3.465420 4.493645 3.257981 4.214659 2.118296 14 H 3.837258 4.934298 3.293395 4.168547 2.153816 15 C 2.984932 3.767902 2.920585 3.665000 2.170044 16 C 2.634701 3.264889 2.169687 2.558868 2.920654 17 H 3.278808 3.891012 3.629639 4.406278 2.423946 18 H 2.644783 2.895892 2.423887 2.503082 3.630405 19 O 4.536837 5.408703 3.706993 4.102887 3.706568 20 C 4.180910 5.087394 3.765102 4.454537 2.827816 21 C 3.781265 4.490291 2.827838 2.951893 3.764676 22 O 5.162757 6.107891 4.834215 5.595026 3.367554 23 O 4.523153 5.115905 3.367445 3.104534 4.833609 6 7 8 9 10 6 C 0.000000 7 H 2.172067 0.000000 8 H 1.099443 2.515075 0.000000 9 C 2.888958 3.506676 3.983622 0.000000 10 H 3.465164 4.214573 4.493383 1.126004 0.000000 11 H 3.837579 4.168720 4.934628 1.123991 1.800761 12 C 2.494265 2.206233 3.471281 1.521918 2.170026 13 H 2.975333 2.593518 3.810352 2.169956 2.260967 14 H 3.395108 2.488902 4.312631 2.179360 2.902315 15 C 2.634709 2.559225 3.264767 3.190930 4.278531 16 C 2.985155 3.665113 3.768232 2.834355 3.887725 17 H 2.643990 2.503609 2.894922 4.057547 5.079004 18 H 3.279963 4.407131 3.892400 3.516101 4.439002 19 O 4.536685 4.102043 5.408431 3.347107 4.389831 20 C 3.781109 2.951456 4.489858 3.485417 4.572108 21 C 4.180899 4.453940 5.087464 2.945194 3.967865 22 O 4.522968 3.104076 5.115290 4.336903 5.339282 23 O 5.162710 5.594247 6.108011 3.470677 4.296741 11 12 13 14 15 11 H 0.000000 12 C 2.179313 0.000000 13 H 2.901844 1.125979 0.000000 14 H 2.290630 1.123992 1.800919 0.000000 15 C 3.403266 2.834796 3.888218 2.889361 0.000000 16 C 2.889474 3.190613 4.278276 3.402312 1.410197 17 H 4.424448 3.516328 4.439337 3.660769 1.092616 18 H 3.660764 4.057690 5.079333 4.423797 2.234570 19 O 2.758819 3.346758 4.389286 2.757696 2.360483 20 C 3.326439 2.945740 3.968294 2.416244 1.488249 21 C 2.416169 3.484552 4.571135 3.324799 2.330134 22 O 4.173702 3.471712 4.297694 2.692322 2.503238 23 O 2.691367 4.335618 5.337758 4.171689 3.538961 16 17 18 19 20 16 C 0.000000 17 H 2.234578 0.000000 18 H 1.092627 2.694302 0.000000 19 O 2.360503 3.342162 3.341910 0.000000 20 C 2.330158 2.248211 3.345939 1.409644 0.000000 21 C 1.488269 3.346127 2.248031 1.409624 2.279585 22 O 3.538986 2.931690 4.533208 2.234069 1.220549 23 O 2.503220 4.533414 2.931460 2.234101 3.406789 21 22 23 21 C 0.000000 22 O 3.406755 0.000000 23 O 1.220556 4.437801 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 -2.306396 0.697143 -0.663862 2 1 0 -2.913305 1.253393 -1.392573 3 6 0 -1.370284 1.354818 0.133514 4 1 0 -1.211683 2.440555 0.028685 5 6 0 -1.369473 -1.355229 0.134929 6 6 0 -2.306003 -0.698983 -0.663125 7 1 0 -1.210044 -2.440972 0.031299 8 1 0 -2.912530 -1.256346 -1.391305 9 6 0 -0.966334 0.761571 1.438814 10 1 0 -1.693672 1.131280 2.214817 11 1 0 0.044517 1.146408 1.744487 12 6 0 -0.965798 -0.760346 1.439597 13 1 0 -1.692586 -1.129687 2.216253 14 1 0 0.045512 -1.144222 1.744965 15 6 0 0.292195 -0.705271 -1.100184 16 6 0 0.291890 0.704926 -1.100326 17 1 0 -0.065635 -1.347493 -1.908466 18 1 0 -0.065389 1.346809 -1.909135 19 8 0 2.077553 0.000317 0.273323 20 6 0 1.425264 -1.139664 -0.238592 21 6 0 1.424706 1.139921 -0.238669 22 8 0 1.885319 -2.218624 0.098949 23 8 0 1.884154 2.219177 0.098778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200227 0.8811533 0.6756679 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 470.5882648111 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) = -0.504185791019E-01 A.U. after 17 cycles Convg = 0.3991D-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=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.27D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.63D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.33D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.48D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.47D-09 Max=9.16D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55559 -1.45686 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19033 -1.18107 -0.97161 -0.89234 -0.86955 Alpha occ. eigenvalues -- -0.83226 -0.81025 -0.67971 -0.66428 -0.65440 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59053 -0.58334 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54277 -0.52977 -0.52330 Alpha occ. eigenvalues -- -0.48029 -0.46971 -0.45531 -0.45530 -0.44551 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36671 -0.34280 Alpha virt. eigenvalues -- -0.04040 -0.02013 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09316 0.10607 0.11565 0.11888 Alpha virt. eigenvalues -- 0.12347 0.12756 0.13244 0.13831 0.14314 Alpha virt. eigenvalues -- 0.14674 0.14738 0.15450 0.15535 0.15765 Alpha virt. eigenvalues -- 0.15897 0.16386 0.17565 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148918 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080487 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861902 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080525 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148915 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 0.861889 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859955 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151581 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892474 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151567 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 0.896966 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205387 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205286 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829444 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 6.264476 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677323 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677348 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263332 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263342 Mulliken atomic charges: 1 1 C -0.148918 2 H 0.140044 3 C -0.080487 4 H 0.138098 5 C -0.080525 6 C -0.148915 7 H 0.138111 8 H 0.140045 9 C -0.151581 10 H 0.102995 11 H 0.107526 12 C -0.151567 13 H 0.103034 14 H 0.107497 15 C -0.205387 16 C -0.205286 17 H 0.170583 18 H 0.170556 19 O -0.264476 20 C 0.322677 21 C 0.322652 22 O -0.263332 23 O -0.263342 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008874 3 C 0.057611 5 C 0.057586 6 C -0.008869 9 C 0.058939 12 C 0.058963 15 C -0.034804 16 C -0.034730 19 O -0.264476 20 C 0.322677 21 C 0.322652 22 O -0.263332 23 O -0.263342 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157141 2 H 0.140592 3 C -0.118320 4 H 0.098225 5 C -0.118083 6 C -0.157229 7 H 0.098197 8 H 0.140594 9 C -0.063527 10 H 0.058306 11 H 0.057145 12 C -0.063573 13 H 0.058348 14 H 0.057104 15 C -0.136898 16 C -0.136400 17 H 0.094473 18 H 0.094396 19 O -0.819697 20 C 1.154997 21 C 1.154714 22 O -0.718160 23 O -0.718084 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016548 2 H 0.000000 3 C -0.020095 4 H 0.000000 5 C -0.019887 6 C -0.016634 7 H 0.000000 8 H 0.000000 9 C 0.051925 10 H 0.000000 11 H 0.000000 12 C 0.051879 13 H 0.000000 14 H 0.000000 15 C -0.042425 16 C -0.042004 17 H 0.000000 18 H 0.000000 19 O -0.819697 20 C 1.154997 21 C 1.154714 22 O -0.718160 23 O -0.718084 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2692 Y= -0.0009 Z= -1.7814 Tot= 5.5622 N-N= 4.705882648111D+02 E-N=-8.433255011149D+02 KE=-4.715157216470D+01 Exact polarizability: 112.797 -0.009 122.690 7.006 -0.008 70.288 Approx polarizability: 87.623 -0.014 117.809 8.029 -0.012 51.703 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 --- -813.1101 -8.1603 -4.7740 -2.8905 -0.0049 0.0911 Low frequencies --- 0.4810 59.9902 123.9589 ****** 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 -- -813.1101 59.9705 123.9585 Red. masses -- 7.0479 4.4793 7.1661 Frc consts -- 2.7454 0.0095 0.0649 IR Inten -- 96.0786 0.5562 0.0395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 1 0.03 -0.02 -0.05 -0.16 0.04 -0.21 0.30 0.04 -0.05 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 7 1 0.03 0.02 -0.05 0.16 0.04 0.21 -0.30 0.04 0.05 8 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 9 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 10 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 11 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 15 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 21 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.3800 167.6366 218.4440 Red. masses -- 8.3593 14.4000 4.4281 Frc consts -- 0.0957 0.2384 0.1245 IR Inten -- 4.1655 0.3667 0.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 4 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 7 1 0.18 0.01 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 8 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 10 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.19 -0.11 11 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.19 0.11 14 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 15 6 0.03 0.00 -0.20 0.01 0.00 -0.08 -0.01 0.10 0.00 16 6 0.03 0.00 -0.20 0.01 0.00 -0.08 0.01 0.10 0.00 17 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 18 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 21 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7711 257.0768 359.3685 Red. masses -- 3.8326 1.9142 2.9962 Frc consts -- 0.1245 0.0745 0.2280 IR Inten -- 3.3527 0.1290 2.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 3 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 4 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 5 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 7 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 8 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 9 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 10 1 -0.23 0.01 0.05 0.40 0.21 0.14 -0.33 0.01 -0.12 11 1 -0.15 -0.01 0.26 0.27 -0.11 -0.28 -0.20 0.00 0.24 12 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 18 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.05 21 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.05 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 -0.03 -0.02 0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6563 446.3725 500.4191 Red. masses -- 11.0805 7.0231 2.1269 Frc consts -- 0.9963 0.8245 0.3138 IR Inten -- 19.6029 0.0332 0.0491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 0.04 0.00 -0.07 -0.13 0.02 0.13 2 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 -0.42 0.06 0.40 3 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 0.08 -0.03 -0.07 4 1 0.11 -0.03 -0.10 -0.01 -0.01 0.05 0.10 -0.03 -0.08 5 6 0.04 0.01 -0.05 0.10 0.01 -0.05 -0.08 -0.03 0.07 6 6 -0.06 0.00 0.06 -0.04 0.00 0.07 0.13 0.02 -0.13 7 1 0.11 0.03 -0.10 0.02 -0.01 -0.05 -0.10 -0.03 0.08 8 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 0.42 0.06 -0.40 9 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 -0.02 10 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 -0.17 -0.01 -0.16 11 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 -0.08 0.04 0.11 12 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 0.02 13 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 0.17 -0.01 0.16 14 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 0.08 0.04 -0.11 15 6 0.16 0.02 0.11 -0.21 -0.02 0.29 0.00 -0.01 0.04 16 6 0.16 -0.02 0.11 0.21 -0.02 -0.29 0.00 -0.01 -0.04 17 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 -0.02 -0.07 0.09 18 1 0.20 0.02 0.12 0.10 -0.17 -0.34 0.02 -0.07 -0.09 19 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 20 6 0.13 0.01 0.12 -0.14 0.07 0.26 -0.01 0.02 0.04 21 6 0.13 -0.01 0.12 0.13 0.07 -0.26 0.01 0.02 -0.04 22 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 -0.02 -0.01 -0.03 23 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9384 581.9559 601.6775 Red. masses -- 6.2294 5.5734 5.5655 Frc consts -- 1.1303 1.1121 1.1871 IR Inten -- 17.4331 0.4663 1.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 2 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 3 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 4 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 6 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 7 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 8 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 9 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 10 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 11 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 12 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 13 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 14 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 15 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 -0.04 0.01 0.04 16 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 17 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 18 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 19 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 20 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 21 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 22 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 23 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.3211 697.9999 734.2229 Red. masses -- 6.7799 12.1783 6.0571 Frc consts -- 1.8164 3.4958 1.9238 IR Inten -- 9.2788 0.8548 4.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 2 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 3 6 -0.02 0.13 0.02 0.01 0.01 0.00 0.04 0.00 -0.02 4 1 -0.23 0.17 0.13 0.01 0.01 0.01 -0.12 0.04 0.10 5 6 -0.02 -0.13 0.02 0.01 -0.01 0.00 -0.04 0.00 0.02 6 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 7 1 -0.23 -0.17 0.13 0.01 -0.01 0.00 0.12 0.04 -0.10 8 1 -0.07 0.07 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 9 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 10 1 0.05 0.02 0.04 -0.01 -0.01 -0.01 -0.04 0.00 -0.04 11 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 13 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 14 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 15 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 16 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 17 1 -0.29 0.08 0.12 0.02 -0.25 0.13 0.42 0.22 -0.16 18 1 -0.29 -0.08 0.12 0.02 0.25 0.13 -0.42 0.22 0.16 19 8 -0.12 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 20 6 0.27 -0.03 -0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 21 6 0.27 0.03 -0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 22 8 -0.05 -0.05 0.08 -0.13 0.38 -0.07 0.09 -0.11 -0.02 23 8 -0.05 0.05 0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.6478 802.5306 819.6199 Red. masses -- 5.8265 1.1466 1.2143 Frc consts -- 2.0441 0.4351 0.4806 IR Inten -- 7.5864 72.0811 0.3576 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 2 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 4 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 6 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 7 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 8 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 9 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 10 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 11 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 14 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 1 -0.23 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.15 18 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.15 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 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.7857 891.8586 971.1323 Red. masses -- 1.5104 1.1528 1.4856 Frc consts -- 0.6857 0.5402 0.8255 IR Inten -- 1.2848 13.5091 1.0512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 3 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 4 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 5 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 7 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 8 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 9 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 10 1 0.14 0.03 0.19 -0.06 -0.08 -0.02 -0.11 0.00 -0.19 11 1 0.03 0.03 -0.11 -0.03 0.08 0.07 -0.02 -0.02 0.05 12 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 13 1 -0.14 0.03 -0.19 -0.06 0.08 -0.02 0.11 0.00 0.19 14 1 -0.03 0.03 0.11 -0.03 -0.08 0.07 0.02 -0.02 -0.05 15 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 18 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.40 0.16 0.32 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 21 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 22 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.8270 984.7347 996.9700 Red. masses -- 1.3211 1.4574 2.0552 Frc consts -- 0.7427 0.8327 1.2035 IR Inten -- 0.0527 2.7400 0.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 1 0.37 -0.06 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 5 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 6 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 7 1 0.37 0.06 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 8 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 9 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 10 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 11 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 12 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 13 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 14 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 15 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 18 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 21 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0379 1064.2929 1068.9309 Red. masses -- 1.6386 2.0710 2.1201 Frc consts -- 1.0828 1.3821 1.4273 IR Inten -- 0.0563 1.8975 19.0873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 2 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 3 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 4 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 5 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 6 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 7 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 8 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 9 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 10 1 -0.21 -0.05 -0.24 0.04 0.18 0.08 0.03 0.04 0.02 11 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 12 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 13 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.04 -0.02 14 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 15 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 16 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 17 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 18 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 6 0.00 0.00 0.03 0.00 -0.01 0.01 0.03 -0.03 0.05 21 6 0.00 0.00 -0.03 0.00 0.01 0.01 -0.03 -0.03 -0.05 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1096.0889 1099.4691 1101.8920 Red. masses -- 1.1762 5.0757 1.6980 Frc consts -- 0.8326 3.6150 1.2147 IR Inten -- 3.2065 2.8752 9.4622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 1 0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 3 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 4 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 7 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 8 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 9 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 10 1 -0.01 0.11 -0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 11 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 12 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 13 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 14 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 15 6 0.05 0.03 0.03 0.23 0.01 0.19 0.04 0.02 -0.01 16 6 0.05 -0.03 0.03 0.23 -0.01 0.19 -0.04 0.02 0.01 17 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 -0.11 -0.09 0.14 18 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 0.11 -0.09 -0.14 19 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 20 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 21 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 22 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.7213 1167.4041 1182.4368 Red. masses -- 1.1582 1.1565 1.2206 Frc consts -- 0.9194 0.9286 1.0055 IR Inten -- 1.3293 3.2222 0.6589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 2 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 3 6 -0.03 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 4 1 0.12 0.02 0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 5 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 6 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 0.03 7 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 8 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 9 6 0.05 0.00 0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 10 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.11 11 1 0.09 -0.35 0.29 0.07 -0.41 0.08 0.02 -0.08 -0.01 12 6 0.05 0.00 0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 13 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 -0.05 -0.10 -0.11 14 1 0.09 0.35 0.29 -0.07 -0.41 -0.08 0.02 0.08 -0.01 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 18 1 0.09 0.03 -0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6992 1203.3377 1208.2806 Red. masses -- 1.4808 1.5112 2.0205 Frc consts -- 1.2536 1.2892 1.7380 IR Inten -- 92.6027 0.8866 162.3293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 3 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 4 1 0.31 0.01 0.47 0.11 0.11 0.22 -0.25 -0.02 -0.42 5 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 6 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 7 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 8 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.25 -0.09 9 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 10 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 11 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 12 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 14 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 15 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 1 0.11 -0.12 0.08 -0.08 0.01 0.03 0.21 -0.21 0.11 18 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 21 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7902 1303.9453 1335.8377 Red. masses -- 1.1065 2.6318 1.3206 Frc consts -- 1.0070 2.6364 1.3885 IR Inten -- 3.1820 0.0584 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 2 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 3 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 4 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 5 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 7 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 8 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 10 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 11 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 13 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 14 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 15 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 17 1 0.05 0.00 -0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 18 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5034 1401.2680 1409.7368 Red. masses -- 8.1427 1.1166 3.5080 Frc consts -- 9.2893 1.2918 4.1076 IR Inten -- 220.8249 5.3829 1.5110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 2 1 0.00 0.00 -0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 3 6 0.01 0.00 0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 4 1 0.01 0.01 0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 5 6 0.01 0.00 0.01 0.00 0.02 0.02 -0.01 0.09 0.04 6 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 7 1 0.01 -0.01 0.02 0.00 0.02 0.01 0.14 0.07 0.35 8 1 0.00 0.00 -0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 9 6 0.00 0.02 0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 10 1 -0.10 -0.08 -0.05 0.35 0.25 0.19 0.08 -0.18 0.19 11 1 0.06 -0.04 -0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 12 6 0.00 -0.02 0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 13 1 -0.10 0.08 -0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 14 1 0.06 0.04 -0.13 0.23 0.24 -0.40 0.05 0.27 0.27 15 6 0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.23 -0.25 0.20 0.00 0.01 0.00 0.01 0.01 -0.02 18 1 0.23 0.25 0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 19 8 0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1415.0009 1442.5227 1470.7648 Red. masses -- 1.1217 2.2914 6.0565 Frc consts -- 1.3233 2.8093 7.7189 IR Inten -- 3.2034 2.8918 95.2920 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 2 1 0.01 0.00 0.01 0.11 0.24 0.07 0.00 0.06 0.06 3 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 4 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 5 6 0.00 0.01 0.00 0.02 0.08 0.08 -0.02 0.06 -0.18 6 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 7 1 0.00 0.01 -0.01 -0.05 0.07 -0.03 -0.13 0.01 0.11 8 1 0.01 0.00 0.01 -0.11 0.24 -0.07 0.00 -0.06 0.06 9 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.00 0.06 10 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.16 11 1 -0.23 0.24 0.40 0.02 0.33 -0.32 0.03 -0.11 0.08 12 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.00 0.06 13 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.16 14 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 0.03 0.11 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 17 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 18 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 19 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 21 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 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 -- 1545.0238 1666.5395 1691.5358 Red. masses -- 4.5948 9.5882 8.3973 Frc consts -- 6.4623 15.6899 14.1565 IR Inten -- 1.8373 14.4283 17.1245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.11 0.25 0.19 0.23 2 1 -0.26 -0.15 -0.23 -0.08 0.02 -0.01 -0.02 -0.31 0.03 3 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 4 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 5 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 6 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 7 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 8 1 -0.26 0.15 -0.23 -0.08 -0.02 -0.01 0.02 -0.31 -0.03 9 6 -0.03 0.03 -0.08 0.00 0.02 0.02 0.03 -0.01 0.08 10 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 11 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 12 6 -0.03 -0.03 -0.08 0.00 -0.02 0.02 -0.03 -0.01 -0.08 13 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 14 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 15 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 17 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 18 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 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 0.01 0.01 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5087 2175.9026 2981.6473 Red. masses -- 13.1566 12.8712 1.0870 Frc consts -- 34.1362 35.9045 5.6937 IR Inten -- 632.2597 202.2765 0.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 -0.06 0.00 0.02 10 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 11 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.33 -0.18 0.38 14 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 15 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.02 -0.07 0.04 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 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 21 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.13 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.13 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3004.3688 3072.4008 3073.6389 Red. masses -- 1.0940 1.0478 1.0516 Frc consts -- 5.8182 5.8274 5.8534 IR Inten -- 17.2054 11.7428 4.7283 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 0.00 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 0.00 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 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 10 1 -0.34 0.19 0.39 -0.30 0.14 0.30 -0.31 0.14 0.31 11 1 -0.38 -0.16 -0.14 0.50 0.18 0.13 0.49 0.17 0.13 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 13 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 14 1 -0.39 0.16 -0.14 0.50 -0.18 0.13 -0.49 0.17 -0.13 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 -- 3165.1480 3166.3263 3187.0319 Red. masses -- 1.0789 1.0781 1.0773 Frc consts -- 6.3682 6.3681 6.4471 IR Inten -- 57.7910 4.6453 32.3377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 1 0.06 -0.05 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 1 0.10 0.66 -0.07 0.11 0.70 -0.07 -0.02 -0.10 0.01 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 7 1 -0.11 0.71 0.07 0.10 -0.65 -0.06 0.02 -0.10 -0.01 8 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 -0.39 -0.35 -0.46 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 0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 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 -- 3197.2406 3224.2007 3230.2958 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5426 6.6184 6.6834 IR Inten -- 59.1190 46.2556 82.8705 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 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 5 6 0.00 -0.01 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 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 8 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 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 -0.01 0.00 0.00 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 -0.01 0.00 0.00 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 0.23 0.41 0.52 0.24 0.42 0.52 18 1 -0.01 0.02 -0.02 -0.24 0.42 -0.52 0.23 -0.41 0.52 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 -- 1479.268532048.157942671.04762 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00001 Z -0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04229 0.03243 Rotational constants (GHZ): 1.22002 0.88115 0.67567 1 imaginary frequencies ignored. Zero-point vibrational energy 486521.5 (Joules/Mol) 116.28143 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.28 178.35 200.54 241.19 314.29 (Kelvin) 337.78 369.88 517.05 562.07 642.23 719.99 798.43 837.30 865.68 970.20 1004.26 1056.38 1110.23 1154.66 1179.25 1262.94 1283.18 1397.24 1405.43 1416.81 1434.42 1523.72 1531.28 1537.95 1577.03 1581.89 1585.37 1670.02 1679.63 1701.26 1724.66 1731.33 1738.44 1788.10 1876.08 1921.97 2002.06 2016.11 2028.29 2035.87 2075.47 2116.10 2222.94 2397.78 2433.74 3019.28 3130.63 4289.92 4322.61 4420.49 4422.28 4553.94 4555.63 4585.42 4600.11 4638.90 4647.67 Zero-point correction= 0.185306 (Hartree/Particle) Thermal correction to Energy= 0.195310 Thermal correction to Enthalpy= 0.196254 Thermal correction to Gibbs Free Energy= 0.149530 Sum of electronic and zero-point Energies= 0.134888 Sum of electronic and thermal Energies= 0.144892 Sum of electronic and thermal Enthalpies= 0.145836 Sum of electronic and thermal Free Energies= 0.099112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.559 39.244 98.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.782 33.282 26.430 Vibration 1 0.597 1.973 4.458 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.812 Vibration 4 0.624 1.882 2.462 Vibration 5 0.646 1.813 1.972 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.751 1.682 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.807 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.166313D-68 -68.779073 -158.369669 Total V=0 0.285567D+17 16.455708 37.890667 Vib (Bot) 0.174871D-82 -82.757282 -190.555683 Vib (Bot) 1 0.344342D+01 0.536990 1.236464 Vib (Bot) 2 0.164706D+01 0.216710 0.498992 Vib (Bot) 3 0.145910D+01 0.164086 0.377822 Vib (Bot) 4 0.120308D+01 0.080295 0.184886 Vib (Bot) 5 0.906101D+00 -0.042823 -0.098605 Vib (Bot) 6 0.837172D+00 -0.077185 -0.177726 Vib (Bot) 7 0.756621D+00 -0.121122 -0.278893 Vib (Bot) 8 0.510250D+00 -0.292217 -0.672855 Vib (Bot) 9 0.459347D+00 -0.337859 -0.777949 Vib (Bot) 10 0.385309D+00 -0.414191 -0.953711 Vib (Bot) 11 0.328309D+00 -0.483717 -1.113801 Vib (Bot) 12 0.281451D+00 -0.550598 -1.267799 Vib (Bot) 13 0.261332D+00 -0.582808 -1.341965 Vib (Bot) 14 0.247744D+00 -0.605997 -1.395359 Vib (V=0) 0.300261D+03 2.477500 5.704654 Vib (V=0) 1 0.397953D+01 0.599832 1.381163 Vib (V=0) 2 0.222128D+01 0.346604 0.798084 Vib (V=0) 3 0.204239D+01 0.310140 0.714123 Vib (V=0) 4 0.180284D+01 0.255958 0.589366 Vib (V=0) 5 0.153490D+01 0.186080 0.428466 Vib (V=0) 6 0.147512D+01 0.168827 0.388739 Vib (V=0) 7 0.140690D+01 0.148264 0.341392 Vib (V=0) 8 0.121439D+01 0.084359 0.194243 Vib (V=0) 9 0.117897D+01 0.071503 0.164641 Vib (V=0) 10 0.113124D+01 0.053554 0.123313 Vib (V=0) 11 0.109815D+01 0.040663 0.093629 Vib (V=0) 12 0.107377D+01 0.030912 0.071178 Vib (V=0) 13 0.106418D+01 0.027013 0.062201 Vib (V=0) 14 0.105801D+01 0.024491 0.056391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101834D+07 6.007892 13.833684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007140 0.000427305 -0.000161195 2 1 -0.000114959 0.000000168 0.000005744 3 6 0.000126007 0.000184667 -0.000134993 4 1 0.000011739 0.000017672 0.000060094 5 6 0.000089313 -0.000185605 -0.000115567 6 6 0.000015371 -0.000432495 -0.000159422 7 1 0.000006032 -0.000006293 0.000048545 8 1 -0.000115604 -0.000000015 0.000009230 9 6 0.000107792 0.000054874 -0.000003528 10 1 -0.000030570 0.000057132 0.000058763 11 1 -0.000000163 0.000070617 0.000061409 12 6 0.000141926 -0.000053776 -0.000063643 13 1 -0.000027853 -0.000074318 0.000052557 14 1 -0.000001110 -0.000059507 0.000101575 15 6 -0.000085145 -0.000169222 0.000165546 16 6 -0.000053065 0.000169502 0.000128475 17 1 0.000015695 0.000036094 0.000006512 18 1 -0.000015124 -0.000040188 0.000011209 19 8 -0.000038708 0.000003140 -0.000014101 20 6 -0.000057434 -0.000009447 -0.000006406 21 6 -0.000039719 0.000025609 -0.000003585 22 8 0.000035354 0.000034199 -0.000023978 23 8 0.000037366 -0.000050113 -0.000023243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432495 RMS 0.000106953 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 --- -0.26711 0.00077 0.00388 0.00626 0.00645 Eigenvalues --- 0.00879 0.00977 0.01220 0.01642 0.01719 Eigenvalues --- 0.02928 0.02954 0.03819 0.03898 0.04341 Eigenvalues --- 0.04632 0.04810 0.05290 0.05534 0.05552 Eigenvalues --- 0.05616 0.06244 0.06639 0.07580 0.08466 Eigenvalues --- 0.09079 0.10023 0.11245 0.11663 0.13012 Eigenvalues --- 0.15508 0.16246 0.17442 0.19884 0.21677 Eigenvalues --- 0.22603 0.23136 0.25841 0.26331 0.26858 Eigenvalues --- 0.29250 0.33935 0.43712 0.44674 0.56179 Eigenvalues --- 0.63901 0.64291 0.70795 0.76680 0.76863 Eigenvalues --- 0.77113 0.82345 0.86457 0.93706 0.94773 Eigenvalues --- 0.95458 0.95803 1.09620 1.24098 1.34439 Eigenvalues --- 1.35585 2.24273 2.38317 Eigenvalue 1 is -2.67D-01 should be greater than 0.000000 Eigenvector: X3 X5 X16 X15 Z15 1 0.40386 0.40350 -0.35029 -0.34996 0.32560 Z16 Z3 Z5 Y16 Y15 1 0.32552 -0.19242 -0.19241 0.16098 -0.16088 Angle between quadratic step and forces= 69.18 degrees. Linear search not attempted -- first point. TrRot= 0.000277 0.000098 -0.000080 0.000010 -0.000038 0.000010 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.35846 -0.00001 0.00000 -0.00036 -0.00006 -4.35852 Y1 1.31741 0.00043 0.00000 0.00076 0.00077 1.31818 Z1 -1.25452 -0.00016 0.00000 -0.00069 -0.00093 -1.25545 X2 -5.50535 -0.00011 0.00000 -0.00321 -0.00288 -5.50823 Y2 2.36857 0.00000 0.00000 0.00035 0.00034 2.36890 Z2 -2.63158 0.00001 0.00000 0.00126 0.00097 -2.63061 X3 -2.58946 0.00013 0.00000 -0.00031 -0.00009 -2.58955 Y3 2.56024 0.00018 0.00000 0.00068 0.00072 2.56096 Z3 0.25231 -0.00013 0.00000 -0.00035 -0.00053 0.25178 X4 -2.28975 0.00001 0.00000 -0.00100 -0.00082 -2.29057 Y4 4.61198 0.00002 0.00000 0.00100 0.00105 4.61303 Z4 0.05421 0.00006 0.00000 0.00189 0.00172 0.05593 X5 -2.58793 0.00009 0.00000 -0.00066 -0.00034 -2.58827 Y5 -2.56101 -0.00019 0.00000 -0.00078 -0.00073 -2.56174 Z5 0.25498 -0.00012 0.00000 -0.00126 -0.00144 0.25354 X6 -4.35771 0.00002 0.00000 -0.00050 -0.00015 -4.35786 Y6 -1.32089 -0.00043 0.00000 -0.00002 0.00000 -1.32089 Z6 -1.25313 -0.00016 0.00000 -0.00117 -0.00142 -1.25454 X7 -2.28665 0.00001 0.00000 -0.00198 -0.00161 -2.28826 Y7 -4.61277 -0.00001 0.00000 -0.00109 -0.00104 -4.61380 Z7 0.05915 0.00005 0.00000 0.00013 -0.00003 0.05911 X8 -5.50388 -0.00012 0.00000 -0.00358 -0.00316 -5.50704 Y8 -2.37415 0.00000 0.00000 0.00103 0.00101 -2.37314 Z8 -2.62919 0.00001 0.00000 0.00050 0.00020 -2.62898 X9 -1.82611 0.00011 0.00000 0.00045 0.00060 -1.82551 Y9 1.43916 0.00005 0.00000 -0.00042 -0.00035 1.43881 Z9 2.71896 0.00000 0.00000 -0.00069 -0.00084 2.71813 X10 -3.20058 -0.00003 0.00000 0.00075 0.00082 -3.19975 Y10 2.13781 0.00006 0.00000 -0.00051 -0.00047 2.13733 Z10 4.18540 0.00006 0.00000 0.00005 -0.00015 4.18524 X11 0.08412 0.00000 0.00000 0.00007 0.00018 0.08430 Y11 2.16640 0.00007 0.00000 0.00034 0.00044 2.16684 Z11 3.29660 0.00006 0.00000 -0.00016 -0.00023 3.29637 X12 -1.82509 0.00014 0.00000 0.00009 0.00029 -1.82480 Y12 -1.43685 -0.00005 0.00000 -0.00073 -0.00067 -1.43751 Z12 2.72044 -0.00006 0.00000 -0.00117 -0.00132 2.71912 X13 -3.19852 -0.00003 0.00000 -0.00034 -0.00018 -3.19871 Y13 -2.13480 -0.00007 0.00000 -0.00094 -0.00091 -2.13570 Z13 4.18811 0.00005 0.00000 -0.00120 -0.00140 4.18671 X14 0.08601 0.00000 0.00000 -0.00083 -0.00064 0.08537 Y14 -2.16227 -0.00006 0.00000 -0.00203 -0.00193 -2.16420 Z14 3.29751 0.00010 0.00000 0.00045 0.00037 3.29788 X15 0.55217 -0.00009 0.00000 0.00004 0.00043 0.55260 Y15 -1.33277 -0.00017 0.00000 -0.00040 -0.00029 -1.33306 Z15 -2.07905 0.00017 0.00000 0.00168 0.00162 -2.07743 X16 0.55159 -0.00005 0.00000 0.00000 0.00033 0.55193 Y16 1.33212 0.00017 0.00000 0.00001 0.00012 1.33223 Z16 -2.07931 0.00013 0.00000 0.00102 0.00096 -2.07836 X17 -0.12403 0.00002 0.00000 0.00061 0.00108 -0.12296 Y17 -2.54639 0.00004 0.00000 -0.00014 -0.00005 -2.54644 Z17 -3.60648 0.00001 0.00000 0.00127 0.00119 -3.60529 X18 -0.12357 -0.00002 0.00000 -0.00104 -0.00068 -0.12425 Y18 2.54510 -0.00004 0.00000 -0.00099 -0.00089 2.54421 Z18 -3.60774 0.00001 0.00000 0.00077 0.00068 -3.60706 X19 3.92601 -0.00004 0.00000 -0.00044 -0.00018 3.92582 Y19 0.00060 0.00000 0.00000 0.00057 0.00074 0.00134 Z19 0.51651 -0.00001 0.00000 0.00164 0.00171 0.51822 X20 2.69336 -0.00006 0.00000 0.00044 0.00078 2.69414 Y20 -2.15365 -0.00001 0.00000 0.00025 0.00041 -2.15325 Z20 -0.45087 -0.00001 0.00000 0.00131 0.00133 -0.44954 X21 2.69230 -0.00004 0.00000 0.00050 0.00075 2.69305 Y21 2.15414 0.00003 0.00000 0.00035 0.00050 2.15464 Z21 -0.45102 0.00000 0.00000 -0.00005 -0.00003 -0.45105 X22 3.56274 0.00004 0.00000 0.00237 0.00272 3.56546 Y22 -4.19259 0.00003 0.00000 0.00069 0.00086 -4.19174 Z22 0.18699 -0.00002 0.00000 0.00003 0.00009 0.18708 X23 3.56054 0.00004 0.00000 0.00263 0.00281 3.56335 Y23 4.19364 -0.00005 0.00000 0.00020 0.00038 4.19401 Z23 0.18666 -0.00002 0.00000 -0.00257 -0.00252 0.18415 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.003157 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-1.690301D-06 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,-2.30639586,0.69714 347,-0.66386249|H,-2.91330521,1.25339262,-1.39257259|C,-1.37028363,1.3 5481828,0.13351437|H,-1.21168293,2.44055546,0.02868532|C,-1.36947293,- 1.35522901,0.13492935|C,-2.30600265,-0.69898348,-0.66312531|H,-1.21004 399,-2.44097188,0.0312995|H,-2.91253047,-1.25634644,-1.39130538|C,-0.9 6633423,0.76157129,1.43881383|H,-1.69367243,1.1312797,2.21481698|H,0.0 4451689,1.14640809,1.74448707|C,-0.96579788,-0.76034593,1.43959734|H,- 1.69258646,-1.12968654,2.21625294|H,0.04551232,-1.1442216,1.74496513|C ,0.29219522,-0.70527137,-1.10018433|C,0.2918899,0.704926,-1.10032573|H 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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 18:20:15 2011.