Entering Link 1 = C:\G09W\l1.exe PID= 5148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2010 ****************************************** ------------------------------------- # freq rb3lyp/3-21g 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=5,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30303 -0.72537 -0.65878 C -2.31458 0.68863 -0.66906 C -1.40824 1.37319 0.11336 C -0.95701 0.79218 1.44286 C -0.9426 -0.77553 1.45341 C -1.38475 -1.38346 0.13265 H -2.83845 -1.26356 -1.43469 H -2.8585 1.20657 -1.45281 H -1.27268 2.44365 -0.01154 H 0.01192 1.20085 1.73682 H -1.68091 1.1414 2.19092 H -1.65945 -1.12777 2.2068 H 0.03399 -1.16124 1.75254 H -1.23121 -2.45319 0.02327 C 0.42885 -0.69275 -1.18073 C 0.42311 0.68927 -1.18427 C 1.44823 -1.15838 -0.21348 O 1.98554 0.00823 0.42943 C 1.43634 1.16747 -0.21686 O 1.81759 -2.27517 0.0887 O 1.79368 2.28845 0.08375 H 0.08632 -1.34206 -1.96689 H 0.07651 1.33191 -1.97408 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 -2.303026 -0.725374 -0.658775 2 6 0 -2.314578 0.688629 -0.669058 3 6 0 -1.408244 1.373191 0.113355 4 6 0 -0.957005 0.792178 1.442859 5 6 0 -0.942595 -0.775532 1.453412 6 6 0 -1.384747 -1.383463 0.132645 7 1 0 -2.838452 -1.263563 -1.434693 8 1 0 -2.858502 1.206566 -1.452810 9 1 0 -1.272682 2.443647 -0.011540 10 1 0 0.011922 1.200851 1.736815 11 1 0 -1.680913 1.141400 2.190921 12 1 0 -1.659448 -1.127767 2.206801 13 1 0 0.033991 -1.161244 1.752537 14 1 0 -1.231208 -2.453188 0.023265 15 6 0 0.428853 -0.692749 -1.180728 16 6 0 0.423108 0.689265 -1.184268 17 6 0 1.448229 -1.158381 -0.213483 18 8 0 1.985541 0.008225 0.429433 19 6 0 1.436337 1.167467 -0.216857 20 8 0 1.817585 -2.275167 0.088699 21 8 0 1.793682 2.288450 0.083750 22 1 0 0.086322 -1.342062 -1.966887 23 1 0 0.076511 1.331914 -1.974075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414088 0.000000 3 C 2.408484 1.379216 0.000000 4 C 2.920891 2.512752 1.519465 0.000000 5 C 2.512891 2.920785 2.574799 1.567812 0.000000 6 C 1.379371 2.408501 2.756822 2.575468 1.519705 7 H 1.085531 2.161410 3.375562 4.005773 3.489068 8 H 2.161351 1.085532 2.141001 3.488883 4.005688 9 H 3.394586 2.144287 1.086210 2.223124 3.552204 10 H 3.848140 3.385735 2.163838 1.091899 2.213032 11 H 3.463039 2.964121 2.108164 1.097996 2.182581 12 H 2.964395 3.463965 3.271148 2.182481 1.097972 13 H 3.386157 3.847327 3.345194 2.212200 1.091774 14 H 2.144601 3.394704 3.831532 3.552863 2.223319 15 C 2.781486 3.113908 3.052488 3.317954 2.970929 16 C 3.115951 2.785743 2.346365 2.969360 3.311817 17 C 3.802327 4.216362 3.830812 3.511880 2.939584 18 O 4.484883 4.490062 3.671623 3.209391 3.199498 19 C 4.214377 3.808298 2.871063 2.936594 3.496335 20 O 4.465424 5.141309 4.870020 4.352092 3.424900 21 O 5.139795 4.472577 3.330301 3.413545 4.330262 22 H 2.792928 3.401821 3.732792 4.155704 3.616362 23 H 3.409493 2.798963 2.561946 3.610389 4.150611 6 7 8 9 10 6 C 0.000000 7 H 2.141070 0.000000 8 H 3.375481 2.470277 0.000000 9 H 3.831464 4.268537 2.474359 0.000000 10 H 3.347047 4.925082 4.291046 2.500299 0.000000 11 H 3.270955 4.502091 3.829848 2.591010 1.753692 12 H 2.107834 3.830009 4.503287 4.222040 2.904622 13 H 2.164775 4.291833 4.924154 4.220735 2.362250 14 H 1.086209 2.474688 4.268569 4.897134 4.222988 15 C 2.343327 3.326501 3.806327 3.754890 3.503086 16 C 3.049394 3.809727 3.332969 2.707185 2.993914 17 C 2.862904 4.458481 5.067232 4.518710 3.381215 18 O 3.658377 5.325722 5.333255 4.091669 2.650807 19 C 3.819412 5.066246 4.469312 3.001595 2.418038 20 O 3.324454 5.002274 6.030299 5.641543 4.249636 21 O 4.856722 6.031511 5.017400 3.071767 2.662736 22 H 2.563941 2.973835 3.928329 4.472345 4.493256 23 H 3.734544 3.940107 2.983577 2.628272 3.713765 11 12 13 14 15 11 H 0.000000 12 H 2.269324 0.000000 13 H 2.904349 1.753628 0.000000 14 H 4.221615 2.589973 2.502045 0.000000 15 C 4.379867 4.003198 2.996573 2.702693 0.000000 16 C 4.002903 4.374699 3.492938 3.750988 1.382030 17 C 4.567459 3.939082 2.421841 2.985290 1.480373 18 O 4.222536 4.211349 2.631883 4.070749 2.346755 19 C 3.938949 4.552593 3.356781 4.503620 2.324753 20 O 5.322758 4.229969 2.681490 3.054687 2.458469 21 O 4.222405 5.301131 4.216841 5.624655 3.514144 22 H 5.155392 4.529162 3.724184 2.632716 1.075630 23 H 4.524602 5.152020 4.483891 4.475097 2.202908 16 17 18 19 20 16 C 0.000000 17 C 2.325316 0.000000 18 O 2.347135 1.436320 0.000000 19 C 1.480268 2.325881 1.436370 0.000000 20 O 3.514665 1.214475 2.314776 3.477131 0.000000 21 O 2.458401 3.476827 2.314246 1.214357 4.563682 22 H 2.202773 2.227769 3.342553 3.344082 2.844888 23 H 1.075603 3.344079 3.342663 2.228000 4.505265 21 22 23 21 O 0.000000 22 H 4.505642 0.000000 23 H 2.845748 2.674004 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 -2.303026 -0.725374 -0.658775 2 6 0 -2.314578 0.688629 -0.669058 3 6 0 -1.408244 1.373191 0.113355 4 6 0 -0.957005 0.792178 1.442859 5 6 0 -0.942595 -0.775532 1.453412 6 6 0 -1.384747 -1.383463 0.132645 7 1 0 -2.838452 -1.263562 -1.434693 8 1 0 -2.858502 1.206567 -1.452810 9 1 0 -1.272681 2.443647 -0.011540 10 1 0 0.011922 1.200851 1.736815 11 1 0 -1.680913 1.141400 2.190921 12 1 0 -1.659448 -1.127767 2.206801 13 1 0 0.033991 -1.161244 1.752537 14 1 0 -1.231208 -2.453188 0.023265 15 6 0 0.428853 -0.692749 -1.180728 16 6 0 0.423108 0.689265 -1.184268 17 6 0 1.448229 -1.158381 -0.213483 18 8 0 1.985541 0.008225 0.429433 19 6 0 1.436337 1.167467 -0.216857 20 8 0 1.817585 -2.275167 0.088699 21 8 0 1.793683 2.288450 0.083750 22 1 0 0.086322 -1.342062 -1.966887 23 1 0 0.076511 1.331914 -1.974075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1643749 0.8873799 0.6743067 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7597036356 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.316312407 A.U. after 16 cycles Convg = 0.4127D-08 -V/T = 2.0082 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D+02 1.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D+01 1.19D+00. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.50D-01 1.22D-01. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-03 1.03D-02. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-06 2.60D-04. 48 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-09 6.51D-06. 3 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-12 1.53D-07. 2 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.04D-16 3.49D-09. Inverted reduced A of dimension 398 with in-core refinement. Isotropic polarizability for W= 0.000000 103.32 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08885 -19.04923 -19.04865 -10.27044 -10.26942 Alpha occ. eigenvalues -- -10.16604 -10.16504 -10.16425 -10.16320 -10.14768 Alpha occ. eigenvalues -- -10.14642 -10.14414 -10.14332 -1.12000 -1.07746 Alpha occ. eigenvalues -- -1.03138 -0.87333 -0.82493 -0.77239 -0.76938 Alpha occ. eigenvalues -- -0.68932 -0.64347 -0.62344 -0.60727 -0.57532 Alpha occ. eigenvalues -- -0.53906 -0.50716 -0.50129 -0.49300 -0.45722 Alpha occ. eigenvalues -- -0.45410 -0.44385 -0.44263 -0.43526 -0.42468 Alpha occ. eigenvalues -- -0.41765 -0.41239 -0.37717 -0.37011 -0.36846 Alpha occ. eigenvalues -- -0.35631 -0.34440 -0.30496 -0.29478 -0.26844 Alpha occ. eigenvalues -- -0.26515 -0.24029 Alpha virt. eigenvalues -- -0.08024 -0.04803 0.04349 0.04608 0.08852 Alpha virt. eigenvalues -- 0.09657 0.11751 0.13137 0.13624 0.14113 Alpha virt. eigenvalues -- 0.16570 0.17531 0.17985 0.18922 0.19558 Alpha virt. eigenvalues -- 0.20855 0.23635 0.23658 0.23818 0.25181 Alpha virt. eigenvalues -- 0.28398 0.31014 0.34369 0.37789 0.41727 Alpha virt. eigenvalues -- 0.43874 0.47239 0.50632 0.61848 0.63954 Alpha virt. eigenvalues -- 0.66415 0.67179 0.68859 0.69325 0.72987 Alpha virt. eigenvalues -- 0.73457 0.74328 0.75597 0.76154 0.77575 Alpha virt. eigenvalues -- 0.77789 0.79849 0.80774 0.82717 0.84854 Alpha virt. eigenvalues -- 0.86521 0.88533 0.91693 0.93003 0.95253 Alpha virt. eigenvalues -- 0.97519 0.98946 0.99786 1.00971 1.02021 Alpha virt. eigenvalues -- 1.02094 1.05421 1.06548 1.08772 1.08836 Alpha virt. eigenvalues -- 1.09994 1.11982 1.14639 1.24758 1.28013 Alpha virt. eigenvalues -- 1.34071 1.36746 1.43274 1.45996 1.48590 Alpha virt. eigenvalues -- 1.49323 1.55020 1.56574 1.56886 1.61237 Alpha virt. eigenvalues -- 1.63700 1.65339 1.68576 1.69206 1.76725 Alpha virt. eigenvalues -- 1.82575 1.85343 2.02667 2.11433 2.12986 Alpha virt. eigenvalues -- 2.31734 2.91835 3.16448 3.31539 3.55566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192710 0.423568 -0.086824 -0.008099 -0.083417 0.449882 2 C 0.423568 5.192352 0.450230 -0.083400 -0.008131 -0.086845 3 C -0.086824 0.450230 5.345309 0.290623 -0.050486 -0.039940 4 C -0.008099 -0.083400 0.290623 5.429499 0.242118 -0.050413 5 C -0.083417 -0.008131 -0.050486 0.242118 5.429343 0.290593 6 C 0.449882 -0.086845 -0.039940 -0.050413 0.290593 5.346961 7 H 0.391945 -0.041138 0.003854 -0.000072 0.003193 -0.043802 8 H -0.041161 0.391956 -0.043785 0.003194 -0.000072 0.003854 9 H 0.004209 -0.039701 0.381550 -0.039884 0.002894 0.000062 10 H -0.000040 0.004023 -0.040337 0.358212 -0.031566 0.002780 11 H 0.000459 -0.002337 -0.049756 0.376120 -0.040083 0.003380 12 H -0.002328 0.000451 0.003386 -0.040062 0.375786 -0.049705 13 H 0.004003 -0.000041 0.002773 -0.031669 0.358467 -0.040248 14 H -0.039556 0.004209 0.000063 0.002888 -0.039839 0.381218 15 C -0.017531 -0.022742 -0.010352 -0.003643 -0.008699 0.041942 16 C -0.022701 -0.017276 0.041811 -0.008620 -0.003767 -0.010490 17 C -0.000135 0.000228 0.000071 0.002236 -0.014748 -0.003074 18 O 0.000000 0.000000 -0.000569 0.000435 0.000428 -0.000628 19 C 0.000229 -0.000103 -0.002744 -0.015064 0.002266 0.000062 20 O 0.000037 0.000002 0.000002 0.000028 -0.002711 -0.000763 21 O 0.000002 0.000036 -0.000694 -0.002884 0.000028 0.000002 22 H -0.002850 -0.000001 0.000559 0.000006 0.000364 -0.007447 23 H -0.000003 -0.002835 -0.007344 0.000350 0.000009 0.000557 7 8 9 10 11 12 1 C 0.391945 -0.041161 0.004209 -0.000040 0.000459 -0.002328 2 C -0.041138 0.391956 -0.039701 0.004023 -0.002337 0.000451 3 C 0.003854 -0.043785 0.381550 -0.040337 -0.049756 0.003386 4 C -0.000072 0.003194 -0.039884 0.358212 0.376120 -0.040062 5 C 0.003193 -0.000072 0.002894 -0.031566 -0.040083 0.375786 6 C -0.043802 0.003854 0.000062 0.002780 0.003380 -0.049705 7 H 0.497898 -0.003785 -0.000047 0.000002 -0.000006 -0.000033 8 H -0.003785 0.497946 -0.004049 -0.000055 -0.000033 -0.000006 9 H -0.000047 -0.004049 0.485673 -0.000920 -0.000667 -0.000039 10 H 0.000002 -0.000055 -0.000920 0.499460 -0.028503 0.002464 11 H -0.000006 -0.000033 -0.000667 -0.028503 0.517756 -0.008144 12 H -0.000033 -0.000006 -0.000039 0.002464 -0.008144 0.517806 13 H -0.000055 0.000002 -0.000053 -0.005952 0.002485 -0.028370 14 H -0.004045 -0.000047 0.000001 -0.000053 -0.000039 -0.000694 15 C 0.000918 -0.000082 0.000472 0.000268 -0.000013 0.000994 16 C -0.000082 0.000917 -0.008265 -0.004446 0.000994 -0.000013 17 C -0.000017 0.000004 -0.000017 -0.000059 0.000000 0.000119 18 O 0.000000 0.000000 0.000025 0.001377 0.000027 0.000030 19 C 0.000004 -0.000017 0.001257 0.005209 0.000124 0.000000 20 O 0.000000 0.000000 0.000000 -0.000009 0.000000 -0.000019 21 O 0.000000 0.000000 0.001704 0.004218 -0.000018 0.000000 22 H 0.000388 -0.000008 -0.000007 -0.000010 0.000001 -0.000002 23 H -0.000008 0.000374 0.000254 0.000065 -0.000002 0.000001 13 14 15 16 17 18 1 C 0.004003 -0.039556 -0.017531 -0.022701 -0.000135 0.000000 2 C -0.000041 0.004209 -0.022742 -0.017276 0.000228 0.000000 3 C 0.002773 0.000063 -0.010352 0.041811 0.000071 -0.000569 4 C -0.031669 0.002888 -0.003643 -0.008620 0.002236 0.000435 5 C 0.358467 -0.039839 -0.008699 -0.003767 -0.014748 0.000428 6 C -0.040248 0.381218 0.041942 -0.010490 -0.003074 -0.000628 7 H -0.000055 -0.004045 0.000918 -0.000082 -0.000017 0.000000 8 H 0.000002 -0.000047 -0.000082 0.000917 0.000004 0.000000 9 H -0.000053 0.000001 0.000472 -0.008265 -0.000017 0.000025 10 H -0.005952 -0.000053 0.000268 -0.004446 -0.000059 0.001377 11 H 0.002485 -0.000039 -0.000013 0.000994 0.000000 0.000027 12 H -0.028370 -0.000694 0.000994 -0.000013 0.000119 0.000030 13 H 0.499039 -0.000908 -0.004366 0.000304 0.004961 0.001840 14 H -0.000908 0.485388 -0.008485 0.000487 0.001318 0.000027 15 C -0.004366 -0.008485 5.915673 0.170542 0.064277 -0.096677 16 C 0.000304 0.000487 0.170542 5.914415 -0.045149 -0.096935 17 C 0.004961 0.001318 0.064277 -0.045149 4.725583 0.180302 18 O 0.001840 0.000027 -0.096677 -0.096935 0.180302 8.420751 19 C -0.000077 -0.000018 -0.045385 0.064765 -0.080461 0.181051 20 O 0.003738 0.001841 -0.079358 0.003461 0.543385 -0.041355 21 O -0.000011 0.000000 0.003454 -0.079315 -0.000768 -0.041427 22 H 0.000061 0.000251 0.386523 -0.031826 -0.031550 0.001449 23 H -0.000011 -0.000007 -0.031844 0.386636 0.003940 0.001444 19 20 21 22 23 1 C 0.000229 0.000037 0.000002 -0.002850 -0.000003 2 C -0.000103 0.000002 0.000036 -0.000001 -0.002835 3 C -0.002744 0.000002 -0.000694 0.000559 -0.007344 4 C -0.015064 0.000028 -0.002884 0.000006 0.000350 5 C 0.002266 -0.002711 0.000028 0.000364 0.000009 6 C 0.000062 -0.000763 0.000002 -0.007447 0.000557 7 H 0.000004 0.000000 0.000000 0.000388 -0.000008 8 H -0.000017 0.000000 0.000000 -0.000008 0.000374 9 H 0.001257 0.000000 0.001704 -0.000007 0.000254 10 H 0.005209 -0.000009 0.004218 -0.000010 0.000065 11 H 0.000124 0.000000 -0.000018 0.000001 -0.000002 12 H 0.000000 -0.000019 0.000000 -0.000002 0.000001 13 H -0.000077 0.003738 -0.000011 0.000061 -0.000011 14 H -0.000018 0.001841 0.000000 0.000251 -0.000007 15 C -0.045385 -0.079358 0.003454 0.386523 -0.031844 16 C 0.064765 0.003461 -0.079315 -0.031826 0.386636 17 C -0.080461 0.543385 -0.000768 -0.031550 0.003940 18 O 0.181051 -0.041355 -0.041427 0.001449 0.001444 19 C 4.725250 -0.000780 0.542676 0.003949 -0.031540 20 O -0.000780 8.037832 -0.000001 -0.001034 -0.000005 21 O 0.542676 -0.000001 8.038565 -0.000005 -0.001038 22 H 0.003949 -0.001034 -0.000005 0.456829 -0.001135 23 H -0.031540 -0.000005 -0.001038 -0.001135 0.456559 Mulliken atomic charges: 1 1 C -0.162400 2 C -0.162506 3 C -0.187400 4 C -0.421901 5 C -0.421971 6 C -0.187938 7 H 0.194890 8 H 0.194853 9 H 0.215548 10 H 0.233871 11 H 0.228256 12 H 0.228379 13 H 0.234088 14 H 0.215999 15 C -0.255886 16 C -0.255449 17 C 0.649553 18 O -0.511596 19 C 0.649346 20 O -0.464290 21 O -0.464524 22 H 0.225496 23 H 0.225583 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032490 2 C 0.032347 3 C 0.028148 4 C 0.040226 5 C 0.040496 6 C 0.028061 15 C -0.030390 16 C -0.029866 17 C 0.649553 18 O -0.511596 19 C 0.649346 20 O -0.464290 21 O -0.464524 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.080705 2 C -0.081968 3 C 0.005206 4 C 0.011866 5 C 0.011320 6 C 0.003280 7 H 0.049310 8 H 0.049219 9 H 0.026639 10 H 0.034597 11 H 0.012237 12 H 0.012520 13 H 0.035071 14 H 0.027314 15 C -0.121618 16 C -0.124088 17 C 0.971314 18 O -0.706462 19 C 0.971450 20 O -0.596586 21 O -0.596814 22 H 0.043175 23 H 0.043724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031395 2 C -0.032750 3 C 0.031845 4 C 0.058700 5 C 0.058912 6 C 0.030594 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.078443 16 C -0.080365 17 C 0.971314 18 O -0.706462 19 C 0.971450 20 O -0.596586 21 O -0.596814 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1875.7777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9659 Y= -0.0246 Z= -1.8940 Tot= 5.3149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7834 YY= -81.4265 ZZ= -69.1615 XY= 0.0023 XZ= -1.5546 YZ= 0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9929 YY= -3.6360 ZZ= 8.6289 XY= 0.0023 XZ= -1.5546 YZ= 0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8641 YYY= -0.3160 ZZZ= 2.3706 XYY= -24.9063 XXY= 0.2912 XXZ= -12.2705 XZZ= -0.9572 YZZ= 0.0193 YYZ= -5.2616 XYZ= -0.0299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1202.7608 YYYY= -852.4155 ZZZZ= -416.9699 XXXY= 0.4026 XXXZ= 14.5910 YYYX= -0.2133 YYYZ= 0.0701 ZZZX= 7.9192 ZZZY= -0.0835 XXYY= -364.4665 XXZZ= -246.9344 YYZZ= -189.4817 XXYZ= 0.2142 YYXZ= 0.9977 ZZXY= -0.0530 N-N= 8.147597036356D+02 E-N=-3.049435817220D+03 KE= 6.043738636545D+02 Exact polarizability: 111.802 -0.060 117.764 5.941 -0.027 80.391 Approx polarizability: 197.006 -0.214 251.880 16.525 -0.218 121.807 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 --- -376.9668 -36.7805 -17.5205 -16.6366 -0.0006 -0.0004 Low frequencies --- 0.0005 7.4980 104.7642 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.7761226 22.1279771 7.1665791 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 -- -376.9651 -35.6604 104.7486 Red. masses -- 7.6844 4.4644 6.4047 Frc consts -- 0.6434 0.0033 0.0414 IR Inten -- 12.6040 0.4998 0.0257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 0.05 -0.09 0.06 0.11 -0.13 -0.04 2 6 -0.03 -0.06 -0.02 -0.05 -0.09 -0.06 -0.10 -0.13 0.05 3 6 0.31 -0.09 -0.19 -0.12 0.04 -0.10 -0.21 -0.03 0.08 4 6 0.03 0.00 -0.03 -0.10 0.19 -0.05 -0.03 -0.03 0.01 5 6 0.03 0.00 -0.03 0.10 0.19 0.05 0.03 -0.03 -0.01 6 6 0.31 0.09 -0.19 0.11 0.05 0.10 0.21 -0.03 -0.08 7 1 -0.18 -0.01 0.13 0.08 -0.19 0.11 0.20 -0.16 -0.09 8 1 -0.18 0.01 0.13 -0.08 -0.20 -0.11 -0.20 -0.16 0.09 9 1 0.23 -0.07 -0.15 -0.20 0.04 -0.19 -0.37 -0.01 0.12 10 1 -0.02 0.00 0.11 -0.17 0.34 -0.04 0.00 0.00 -0.10 11 1 -0.11 0.02 -0.19 -0.18 0.14 -0.10 0.06 -0.07 0.12 12 1 -0.11 -0.03 -0.19 0.18 0.15 0.10 -0.05 -0.07 -0.12 13 1 -0.02 0.00 0.11 0.16 0.35 0.03 0.01 0.00 0.10 14 1 0.22 0.08 -0.15 0.20 0.05 0.19 0.38 0.00 -0.12 15 6 -0.29 -0.07 0.25 -0.02 0.02 -0.03 -0.03 0.13 -0.02 16 6 -0.29 0.07 0.25 0.02 0.02 0.03 0.03 0.13 0.02 17 6 -0.05 -0.01 0.03 0.00 -0.05 -0.08 -0.10 0.05 0.03 18 8 -0.01 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 0.00 19 6 -0.05 0.01 0.03 0.00 -0.05 0.08 0.10 0.05 -0.03 20 8 0.02 0.00 -0.01 0.01 -0.07 -0.18 -0.30 0.01 0.10 21 8 0.02 0.00 -0.01 -0.01 -0.07 0.18 0.29 0.01 -0.10 22 1 0.07 0.04 -0.01 -0.05 0.07 -0.05 0.00 0.17 -0.06 23 1 0.07 -0.04 -0.01 0.05 0.07 0.05 0.00 0.17 0.06 4 5 6 A A A Frequencies -- 132.0461 173.2075 174.6813 Red. masses -- 9.0267 12.2410 5.7684 Frc consts -- 0.0927 0.2164 0.1037 IR Inten -- 3.4355 0.2004 0.1483 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.05 0.05 -0.05 0.06 0.11 0.10 -0.08 2 6 0.14 0.00 0.04 0.12 -0.05 -0.02 -0.07 0.10 0.09 3 6 0.19 -0.01 -0.01 0.16 -0.05 -0.06 -0.20 0.13 0.19 4 6 0.22 0.00 -0.02 0.08 -0.02 -0.01 -0.01 0.05 0.08 5 6 0.22 0.00 -0.01 0.06 -0.02 0.06 0.04 0.05 -0.07 6 6 0.19 0.01 -0.01 -0.02 -0.06 0.11 0.23 0.13 -0.18 7 1 0.11 0.00 0.07 0.03 -0.06 0.08 0.17 0.13 -0.15 8 1 0.11 0.00 0.06 0.16 -0.06 -0.06 -0.14 0.13 0.15 9 1 0.23 -0.01 -0.04 0.17 -0.06 -0.07 -0.24 0.14 0.23 10 1 0.20 0.03 -0.01 0.07 -0.06 0.06 0.02 0.07 -0.04 11 1 0.20 0.00 -0.03 0.03 0.02 -0.08 0.10 -0.03 0.22 12 1 0.21 0.01 -0.02 0.09 0.02 0.11 -0.06 -0.03 -0.21 13 1 0.20 -0.02 -0.01 0.07 0.00 0.04 0.01 0.08 0.05 14 1 0.23 0.02 -0.03 -0.04 -0.07 0.13 0.27 0.14 -0.22 15 6 0.05 0.00 -0.19 0.03 0.06 -0.12 -0.04 -0.13 0.05 16 6 0.05 0.00 -0.19 -0.01 0.06 -0.05 0.05 -0.13 -0.09 17 6 -0.13 -0.01 -0.03 -0.13 0.03 -0.01 0.03 -0.06 0.07 18 8 -0.14 0.00 -0.03 -0.55 0.02 0.43 -0.12 -0.05 0.09 19 6 -0.13 0.00 -0.03 -0.08 0.03 0.05 -0.08 -0.07 -0.06 20 8 -0.33 -0.02 0.17 0.10 0.05 -0.24 0.15 -0.05 0.00 21 8 -0.33 0.02 0.18 0.21 0.00 -0.20 -0.09 -0.06 -0.09 22 1 0.06 -0.01 -0.18 0.05 0.08 -0.14 0.10 -0.16 0.01 23 1 0.06 0.01 -0.18 0.13 0.07 -0.11 -0.06 -0.17 -0.06 7 8 9 A A A Frequencies -- 232.6175 237.0803 362.4672 Red. masses -- 3.6568 1.9132 3.0989 Frc consts -- 0.1166 0.0634 0.2399 IR Inten -- 3.8887 0.0151 2.4882 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.01 -0.08 0.04 -0.04 -0.03 -0.08 0.00 0.13 2 6 0.20 0.00 -0.08 -0.03 -0.04 0.03 -0.08 0.00 0.13 3 6 0.06 0.00 0.09 -0.01 -0.01 -0.01 0.11 -0.02 -0.05 4 6 -0.16 0.00 0.16 0.16 0.02 -0.06 -0.14 0.01 0.05 5 6 -0.14 0.00 0.15 -0.17 0.02 0.07 -0.14 -0.01 0.05 6 6 0.06 0.01 0.09 0.02 -0.01 0.02 0.11 0.03 -0.05 7 1 0.38 0.01 -0.20 0.11 -0.04 -0.07 -0.21 0.01 0.21 8 1 0.39 0.00 -0.21 -0.08 -0.04 0.06 -0.21 -0.01 0.21 9 1 0.10 0.00 0.10 -0.06 -0.01 -0.03 0.19 -0.04 -0.10 10 1 -0.19 0.00 0.29 0.30 -0.14 -0.30 -0.20 0.00 0.26 11 1 -0.27 0.00 0.05 0.41 0.24 0.08 -0.33 0.00 -0.13 12 1 -0.22 -0.03 0.05 -0.43 0.23 -0.08 -0.33 -0.01 -0.13 13 1 -0.15 0.02 0.26 -0.31 -0.14 0.32 -0.20 0.00 0.26 14 1 0.10 0.01 0.10 0.07 0.00 0.03 0.19 0.05 -0.10 15 6 -0.05 0.00 0.00 -0.02 0.01 0.01 0.09 -0.01 -0.13 16 6 -0.05 0.00 0.00 0.01 0.01 -0.01 0.09 0.01 -0.13 17 6 -0.02 0.00 -0.04 -0.01 0.01 0.00 0.04 0.00 -0.04 18 8 0.02 0.00 -0.08 0.00 0.00 0.00 -0.03 0.00 -0.03 19 6 -0.03 0.00 -0.04 0.00 0.01 0.00 0.04 0.00 -0.05 20 8 -0.04 -0.01 -0.06 0.02 0.00 -0.05 0.04 0.02 0.04 21 8 -0.04 0.01 -0.07 -0.03 0.00 0.05 0.04 -0.02 0.04 22 1 -0.06 0.00 0.01 -0.01 0.01 0.02 0.11 0.00 -0.14 23 1 -0.06 0.00 0.01 0.01 0.01 -0.02 0.11 0.00 -0.14 10 11 12 A A A Frequencies -- 390.8574 432.4089 531.0908 Red. masses -- 10.4714 5.9024 3.1768 Frc consts -- 0.9425 0.6502 0.5279 IR Inten -- 6.4294 0.1883 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.07 -0.05 0.00 0.08 0.20 0.11 -0.05 2 6 0.07 -0.01 -0.07 0.05 0.00 -0.08 -0.20 0.11 0.05 3 6 -0.05 0.00 0.05 -0.04 -0.01 -0.01 0.03 0.01 -0.13 4 6 0.04 0.00 0.02 -0.04 -0.09 -0.03 -0.03 -0.10 -0.12 5 6 0.04 0.01 0.02 0.04 -0.09 0.03 0.03 -0.10 0.12 6 6 -0.05 0.00 0.05 0.03 -0.01 0.01 -0.03 0.01 0.13 7 1 0.16 -0.01 -0.13 -0.11 -0.04 0.15 0.48 0.08 -0.23 8 1 0.16 0.01 -0.13 0.11 -0.04 -0.15 -0.48 0.07 0.23 9 1 -0.13 0.02 0.10 0.04 -0.02 0.01 0.01 0.04 0.05 10 1 0.07 0.01 -0.07 -0.06 -0.05 -0.01 -0.10 -0.05 0.01 11 1 0.12 0.01 0.09 -0.07 -0.12 -0.04 -0.16 -0.08 -0.25 12 1 0.12 -0.01 0.09 0.07 -0.12 0.05 0.16 -0.07 0.25 13 1 0.07 -0.01 -0.07 0.06 -0.05 0.00 0.10 -0.04 0.00 14 1 -0.13 -0.02 0.10 -0.05 -0.02 -0.01 -0.01 0.04 -0.05 15 6 -0.18 -0.03 -0.10 -0.27 -0.02 0.26 0.01 0.01 0.01 16 6 -0.18 0.03 -0.10 0.27 -0.02 -0.26 -0.01 0.01 -0.01 17 6 -0.08 0.03 -0.09 -0.12 0.06 0.13 0.00 0.00 0.01 18 8 -0.22 0.00 -0.26 0.00 0.04 0.00 0.00 -0.01 0.00 19 6 -0.08 -0.03 -0.09 0.12 0.06 -0.13 0.00 0.00 -0.01 20 8 0.26 0.24 0.28 -0.01 0.04 -0.13 0.01 -0.01 0.00 21 8 0.26 -0.24 0.28 0.01 0.04 0.13 -0.01 -0.01 0.00 22 1 -0.23 0.01 -0.11 -0.26 -0.14 0.36 -0.03 -0.01 0.05 23 1 -0.23 -0.01 -0.11 0.26 -0.14 -0.36 0.03 -0.01 -0.05 13 14 15 A A A Frequencies -- 565.0676 580.4847 594.5348 Red. masses -- 4.0715 4.5353 6.2707 Frc consts -- 0.7660 0.9004 1.3059 IR Inten -- 2.0032 11.5767 0.3495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.18 -0.03 0.08 0.15 0.15 -0.03 0.18 2 6 0.03 0.08 -0.18 0.02 0.08 -0.15 0.15 0.03 0.18 3 6 -0.12 0.05 -0.02 -0.10 0.05 -0.02 0.01 0.32 -0.02 4 6 -0.01 -0.12 -0.08 -0.01 -0.09 -0.06 -0.07 0.07 -0.20 5 6 0.01 -0.11 0.09 0.01 -0.08 0.06 -0.06 -0.07 -0.20 6 6 0.12 0.05 0.02 0.09 0.05 0.02 0.02 -0.32 -0.01 7 1 -0.14 -0.04 0.33 -0.13 -0.01 0.29 0.03 0.21 0.09 8 1 0.14 -0.04 -0.33 0.13 -0.02 -0.28 0.04 -0.21 0.09 9 1 0.01 0.04 0.07 0.04 0.04 0.04 0.03 0.31 -0.10 10 1 0.04 -0.12 -0.25 0.04 -0.10 -0.20 -0.11 -0.02 0.06 11 1 0.15 -0.06 0.05 0.13 -0.04 0.05 -0.16 -0.12 -0.20 12 1 -0.15 -0.07 -0.05 -0.13 -0.04 -0.05 -0.16 0.12 -0.20 13 1 -0.04 -0.12 0.26 -0.03 -0.10 0.21 -0.11 0.02 0.06 14 1 -0.01 0.04 -0.07 -0.04 0.03 -0.04 0.04 -0.31 -0.10 15 6 -0.07 0.09 -0.08 0.18 -0.08 0.02 -0.05 0.02 0.03 16 6 0.07 0.09 0.08 -0.18 -0.08 -0.02 -0.04 -0.03 0.03 17 6 -0.04 -0.08 -0.09 0.15 0.09 0.07 -0.06 0.09 0.06 18 8 0.00 -0.08 0.00 0.00 0.07 0.00 0.06 0.00 0.00 19 6 0.04 -0.08 0.09 -0.16 0.09 -0.07 -0.05 -0.09 0.06 20 8 0.08 0.02 0.10 -0.11 -0.05 -0.09 -0.01 0.10 -0.03 21 8 -0.08 0.02 -0.10 0.11 -0.05 0.09 -0.01 -0.10 -0.03 22 1 -0.16 0.25 -0.17 0.34 -0.23 0.08 -0.06 -0.03 0.09 23 1 0.16 0.26 0.17 -0.33 -0.23 -0.08 -0.06 0.04 0.09 16 17 18 A A A Frequencies -- 619.3329 710.2283 723.0295 Red. masses -- 9.7650 8.2013 4.7914 Frc consts -- 2.2068 2.4374 1.4758 IR Inten -- 2.8244 42.6015 28.6704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.05 -0.04 -0.03 -0.01 0.00 0.00 0.02 2 6 -0.07 0.00 -0.05 0.04 -0.03 0.02 0.00 0.00 0.02 3 6 0.01 -0.15 -0.01 0.04 -0.01 0.00 0.00 0.02 0.01 4 6 0.03 -0.02 0.08 0.01 0.01 0.01 -0.04 0.00 -0.03 5 6 0.03 0.02 0.08 -0.01 0.01 -0.02 -0.04 0.00 -0.03 6 6 0.01 0.15 -0.01 -0.04 -0.01 0.00 0.00 -0.02 0.01 7 1 0.04 -0.08 -0.07 -0.07 -0.01 -0.01 0.12 0.04 -0.09 8 1 0.04 0.08 -0.07 0.07 -0.01 0.01 0.11 -0.04 -0.09 9 1 0.13 -0.17 -0.04 -0.10 0.02 0.04 0.15 -0.01 -0.08 10 1 0.02 0.06 0.01 -0.01 0.00 0.10 0.02 -0.08 -0.12 11 1 0.03 0.03 0.05 -0.06 0.00 -0.05 0.05 0.04 0.04 12 1 0.03 -0.03 0.05 0.07 0.00 0.05 0.05 -0.04 0.04 13 1 0.02 -0.06 0.01 0.01 0.01 -0.10 0.02 0.08 -0.12 14 1 0.12 0.17 -0.04 0.09 0.01 -0.04 0.15 0.01 -0.08 15 6 0.00 0.04 -0.05 0.09 0.36 0.15 -0.06 -0.01 0.06 16 6 0.00 -0.04 -0.05 -0.10 0.36 -0.15 -0.06 0.00 0.06 17 6 -0.01 0.34 0.06 0.15 0.00 0.25 0.26 0.04 -0.24 18 8 0.19 0.00 0.15 0.00 -0.19 0.00 -0.09 0.00 0.15 19 6 -0.01 -0.34 0.06 -0.14 0.00 -0.26 0.26 -0.04 -0.24 20 8 -0.10 0.36 -0.09 0.08 -0.17 0.04 -0.07 0.02 0.05 21 8 -0.09 -0.36 -0.09 -0.09 -0.17 -0.04 -0.07 -0.02 0.05 22 1 0.23 -0.21 0.06 -0.01 0.33 0.22 -0.43 -0.04 0.26 23 1 0.22 0.21 0.06 0.00 0.33 -0.22 -0.44 0.03 0.26 19 20 21 A A A Frequencies -- 728.1342 767.5232 820.2199 Red. masses -- 1.1923 7.9158 3.5229 Frc consts -- 0.3724 2.7474 1.3964 IR Inten -- 56.5866 3.0235 6.2893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.04 -0.04 -0.03 -0.02 -0.05 0.00 -0.05 2 6 -0.05 0.02 0.04 0.04 -0.03 0.02 -0.05 0.00 -0.05 3 6 -0.01 -0.02 0.00 0.02 0.02 -0.01 -0.03 0.14 -0.09 4 6 0.00 0.02 -0.01 0.05 -0.01 -0.01 0.05 0.20 0.18 5 6 0.00 -0.02 -0.01 -0.04 -0.01 0.01 0.06 -0.20 0.18 6 6 -0.01 0.02 0.00 -0.02 0.02 0.01 -0.03 -0.15 -0.09 7 1 0.36 0.06 -0.30 0.06 0.01 -0.11 -0.06 0.09 -0.12 8 1 0.36 -0.06 -0.29 -0.06 0.01 0.11 -0.06 -0.09 -0.11 9 1 0.41 -0.11 -0.27 -0.14 0.05 0.04 -0.05 0.13 -0.32 10 1 0.02 0.00 -0.07 0.01 -0.03 0.14 0.08 0.21 0.10 11 1 0.05 0.01 0.04 -0.03 0.00 -0.09 0.05 0.16 0.18 12 1 0.05 0.00 0.04 0.03 0.01 0.09 0.05 -0.16 0.19 13 1 0.02 0.00 -0.07 -0.01 -0.03 -0.14 0.08 -0.21 0.10 14 1 0.41 0.11 -0.27 0.14 0.05 -0.04 -0.04 -0.13 -0.32 15 6 0.01 0.01 0.00 -0.17 0.00 0.17 -0.02 -0.01 0.00 16 6 0.01 -0.01 0.00 0.17 0.00 -0.17 -0.03 0.02 0.00 17 6 -0.03 -0.01 0.03 0.37 0.05 -0.30 0.03 0.00 -0.03 18 8 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.02 19 6 -0.03 0.01 0.03 -0.38 0.04 0.30 0.03 0.00 -0.03 20 8 0.02 -0.01 0.00 -0.09 -0.01 0.08 -0.01 0.00 0.01 21 8 0.02 0.01 0.00 0.09 -0.01 -0.08 -0.01 0.00 0.01 22 1 -0.09 0.01 0.05 -0.29 0.03 0.19 0.27 0.05 -0.19 23 1 -0.09 -0.01 0.05 0.29 0.03 -0.20 0.28 -0.05 -0.20 22 23 24 A A A Frequencies -- 824.6962 826.4112 841.3631 Red. masses -- 2.9272 1.2370 2.2796 Frc consts -- 1.1730 0.4978 0.9508 IR Inten -- 36.9796 12.1958 46.9450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.03 -0.01 -0.01 -0.02 0.10 0.03 -0.02 2 6 0.08 -0.03 -0.02 0.00 0.00 -0.02 -0.10 0.03 0.02 3 6 0.02 0.06 -0.01 -0.02 -0.01 0.00 -0.03 -0.06 0.02 4 6 0.01 -0.03 -0.02 0.08 0.03 0.00 -0.03 0.02 0.04 5 6 -0.03 -0.01 0.02 0.07 -0.03 0.00 0.03 0.02 -0.04 6 6 -0.01 0.06 0.01 -0.02 0.02 0.00 0.03 -0.06 -0.02 7 1 0.14 0.00 -0.15 -0.02 -0.04 0.01 -0.13 -0.01 0.17 8 1 -0.13 -0.01 0.14 -0.04 0.04 0.02 0.13 -0.01 -0.16 9 1 -0.45 0.15 0.27 -0.03 -0.01 -0.03 0.50 -0.16 -0.27 10 1 0.01 -0.06 0.04 -0.13 0.32 0.28 0.01 0.02 -0.12 11 1 -0.02 -0.01 -0.06 -0.26 -0.24 -0.19 0.08 0.03 0.13 12 1 0.09 -0.07 0.11 -0.25 0.23 -0.18 -0.08 0.03 -0.14 13 1 0.03 0.03 -0.12 -0.12 -0.32 0.27 -0.01 0.02 0.12 14 1 0.45 0.16 -0.25 0.02 0.03 -0.06 -0.50 -0.17 0.27 15 6 0.03 0.02 -0.01 0.03 0.02 0.02 -0.04 0.05 0.02 16 6 -0.04 0.03 0.00 0.03 -0.02 0.02 0.04 0.05 -0.01 17 6 -0.03 -0.10 -0.02 0.00 0.00 0.01 0.03 -0.06 -0.01 18 8 0.00 0.27 0.00 -0.03 0.02 -0.02 0.00 0.18 0.00 19 6 0.04 -0.10 0.02 0.00 -0.01 0.01 -0.03 -0.06 0.01 20 8 0.01 -0.09 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 21 8 -0.01 -0.09 0.00 0.00 -0.01 -0.01 0.00 -0.08 0.00 22 1 -0.19 0.02 0.09 -0.30 -0.04 0.22 -0.04 0.10 -0.03 23 1 0.27 0.01 -0.15 -0.28 0.04 0.21 0.04 0.10 0.03 25 26 27 A A A Frequencies -- 852.8693 879.5444 900.3684 Red. masses -- 6.6950 1.2617 2.3329 Frc consts -- 2.8692 0.5751 1.1143 IR Inten -- 2.1069 17.3232 1.1607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 0.01 0.03 -0.06 0.03 -0.04 2 6 0.00 0.00 -0.01 -0.02 -0.01 0.03 0.06 0.03 0.04 3 6 0.01 0.01 -0.01 -0.02 -0.02 0.04 0.00 -0.10 0.09 4 6 -0.04 0.00 0.01 0.03 -0.01 -0.04 -0.03 0.03 -0.17 5 6 -0.04 0.00 0.02 0.03 0.01 -0.04 0.03 0.03 0.17 6 6 0.01 -0.01 -0.01 -0.02 0.02 0.04 0.00 -0.10 -0.09 7 1 -0.14 -0.01 0.09 0.24 0.03 -0.16 -0.13 0.21 -0.12 8 1 -0.14 0.01 0.10 0.24 -0.04 -0.17 0.14 0.21 0.11 9 1 0.08 0.00 -0.05 -0.10 0.00 0.09 -0.04 -0.09 0.22 10 1 0.07 -0.13 -0.16 -0.09 0.15 0.10 -0.11 0.23 -0.19 11 1 0.15 0.15 0.12 -0.13 -0.20 -0.10 -0.08 0.14 -0.26 12 1 0.16 -0.15 0.13 -0.14 0.19 -0.12 0.07 0.15 0.25 13 1 0.07 0.13 -0.16 -0.09 -0.16 0.10 0.10 0.23 0.19 14 1 0.10 0.01 -0.06 -0.11 0.00 0.09 0.03 -0.09 -0.21 15 6 0.24 0.02 0.26 -0.02 -0.02 0.03 -0.05 0.00 -0.01 16 6 0.24 -0.02 0.26 -0.02 0.02 0.03 0.05 0.00 0.01 17 6 0.01 0.07 -0.02 0.04 0.01 -0.03 0.02 0.00 0.02 18 8 -0.27 0.00 -0.29 -0.02 0.00 -0.01 0.00 0.03 0.00 19 6 0.01 -0.07 -0.02 0.04 -0.01 -0.03 -0.02 0.00 -0.02 20 8 -0.06 0.07 -0.05 -0.01 0.00 0.00 0.00 -0.01 0.00 21 8 -0.06 -0.07 -0.05 -0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.26 0.10 0.21 0.43 0.09 -0.26 0.25 0.10 -0.23 23 1 0.26 -0.10 0.21 0.45 -0.09 -0.28 -0.22 0.09 0.22 28 29 30 A A A Frequencies -- 945.8162 980.2669 991.1216 Red. masses -- 1.5827 1.3611 1.9330 Frc consts -- 0.8342 0.7706 1.1188 IR Inten -- 2.6567 0.5442 7.9927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 -0.05 -0.06 -0.03 0.05 0.14 2 6 0.01 -0.03 -0.01 0.01 0.04 -0.06 0.03 0.05 -0.14 3 6 0.01 0.06 -0.04 -0.04 0.04 0.06 0.00 -0.10 0.00 4 6 0.04 -0.02 0.03 0.01 -0.04 0.00 -0.02 0.04 0.08 5 6 -0.04 -0.02 -0.03 0.01 0.04 0.00 0.02 0.04 -0.08 6 6 -0.01 0.06 0.04 -0.04 -0.04 0.06 0.00 -0.11 0.00 7 1 0.10 -0.08 -0.02 -0.29 -0.12 0.20 0.52 0.13 -0.31 8 1 -0.09 -0.09 0.02 -0.28 0.12 0.19 -0.53 0.13 0.32 9 1 -0.02 0.06 -0.09 0.50 -0.05 -0.11 0.03 -0.10 0.08 10 1 0.02 -0.08 0.17 -0.02 0.01 0.04 0.03 0.04 -0.09 11 1 -0.05 -0.07 -0.03 -0.02 -0.16 0.02 0.07 0.08 0.14 12 1 0.05 -0.07 0.03 -0.02 0.16 0.02 -0.07 0.08 -0.14 13 1 -0.02 -0.08 -0.17 -0.02 -0.01 0.04 -0.03 0.04 0.09 14 1 0.01 0.06 0.10 0.51 0.06 -0.11 -0.02 -0.10 -0.08 15 6 -0.10 -0.02 -0.03 -0.03 0.01 0.01 -0.01 0.00 0.00 16 6 0.10 -0.02 0.03 -0.02 -0.01 0.01 0.01 0.00 0.00 17 6 0.03 0.01 0.05 0.00 0.00 -0.02 0.01 0.01 0.01 18 8 0.00 0.04 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 -0.03 0.01 -0.05 0.00 0.00 -0.02 -0.01 0.00 -0.01 20 8 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.42 0.19 -0.45 0.14 0.11 -0.15 0.02 0.03 -0.03 23 1 -0.41 0.19 0.44 0.14 -0.11 -0.15 -0.01 0.03 0.03 31 32 33 A A A Frequencies -- 1009.6058 1026.3272 1041.0432 Red. masses -- 2.8950 1.8000 2.0329 Frc consts -- 1.7386 1.1171 1.2981 IR Inten -- 8.3972 0.0115 12.5496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.12 -0.04 -0.09 -0.06 -0.02 0.04 0.03 0.02 2 6 -0.12 0.11 -0.04 0.09 -0.06 0.02 -0.04 0.03 -0.02 3 6 0.06 0.13 -0.06 -0.04 0.09 0.04 0.02 -0.04 -0.02 4 6 0.04 -0.16 0.07 -0.02 -0.03 -0.06 0.03 0.01 0.03 5 6 0.04 0.17 0.07 0.02 -0.03 0.06 -0.03 0.01 -0.03 6 6 0.06 -0.13 -0.06 0.04 0.09 -0.04 -0.02 -0.04 0.02 7 1 0.15 -0.04 -0.29 0.26 0.00 -0.30 -0.09 -0.02 0.15 8 1 0.14 0.04 -0.29 -0.26 0.01 0.31 0.09 -0.02 -0.15 9 1 -0.02 0.20 0.32 0.42 -0.01 -0.29 -0.17 0.01 0.14 10 1 0.04 -0.27 0.24 -0.03 -0.02 -0.03 0.01 0.03 0.06 11 1 -0.01 -0.11 -0.01 0.00 -0.05 -0.03 -0.02 0.01 -0.01 12 1 -0.01 0.11 -0.01 0.00 -0.05 0.03 0.02 0.01 0.01 13 1 0.03 0.27 0.24 0.03 -0.02 0.03 -0.01 0.03 -0.06 14 1 -0.02 -0.19 0.33 -0.41 -0.01 0.28 0.17 0.01 -0.14 15 6 0.01 0.00 0.00 0.04 0.03 0.05 0.04 0.04 0.13 16 6 0.01 0.00 0.00 -0.04 0.03 -0.05 -0.04 0.04 -0.13 17 6 0.01 0.00 0.01 -0.04 -0.03 -0.04 -0.07 -0.06 -0.10 18 8 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.01 0.04 -0.03 0.04 0.07 -0.06 0.10 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 22 1 -0.07 -0.05 0.08 0.19 -0.06 0.07 0.60 -0.10 0.00 23 1 -0.07 0.05 0.07 -0.19 -0.07 -0.07 -0.60 -0.11 0.00 34 35 36 A A A Frequencies -- 1067.6508 1080.2325 1109.0630 Red. masses -- 1.9662 1.5696 2.0750 Frc consts -- 1.3205 1.0791 1.5037 IR Inten -- 3.3700 45.0279 0.6521 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.06 0.00 0.00 0.01 -0.05 -0.12 -0.03 2 6 -0.03 0.02 -0.06 0.00 0.00 0.01 -0.06 0.12 -0.03 3 6 -0.07 -0.03 0.06 0.00 -0.01 -0.02 0.07 0.00 0.06 4 6 0.17 0.02 -0.01 0.00 -0.01 0.01 -0.03 0.13 -0.06 5 6 -0.17 0.01 0.01 0.01 0.01 0.01 -0.03 -0.13 -0.05 6 6 0.07 -0.03 -0.06 0.00 0.01 -0.02 0.07 0.00 0.06 7 1 0.04 0.00 0.06 0.03 0.01 -0.02 0.13 -0.45 0.06 8 1 -0.04 0.00 -0.06 0.03 -0.01 -0.02 0.13 0.45 0.05 9 1 0.15 -0.08 -0.07 -0.10 0.01 -0.02 0.04 0.05 0.38 10 1 -0.03 0.17 0.42 0.01 -0.05 0.03 -0.01 0.13 -0.12 11 1 -0.25 -0.10 -0.34 -0.02 0.03 -0.03 0.00 0.22 -0.06 12 1 0.25 -0.09 0.34 -0.02 -0.03 -0.04 0.01 -0.22 -0.06 13 1 0.03 0.17 -0.42 0.01 0.05 0.04 0.00 -0.13 -0.11 14 1 -0.15 -0.08 0.07 -0.10 -0.01 -0.02 0.04 -0.04 0.38 15 6 0.02 0.00 -0.02 0.04 0.07 0.05 0.00 0.00 0.00 16 6 -0.02 0.00 0.02 0.05 -0.07 0.05 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 -0.07 -0.03 -0.06 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.05 0.00 0.05 0.01 0.00 0.01 19 6 0.01 0.00 -0.01 -0.07 0.03 -0.06 -0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 22 1 -0.12 -0.02 0.06 -0.23 0.59 -0.25 -0.01 0.04 -0.02 23 1 0.11 -0.03 -0.07 -0.23 -0.59 -0.24 -0.01 -0.04 -0.02 37 38 39 A A A Frequencies -- 1194.3267 1214.9420 1225.2757 Red. masses -- 3.3406 1.1860 1.0327 Frc consts -- 2.8075 1.0314 0.9135 IR Inten -- 207.1969 0.2512 0.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.03 -0.04 0.02 -0.01 0.02 -0.01 2 6 0.02 0.02 0.01 -0.03 -0.04 -0.02 -0.01 -0.02 -0.01 3 6 0.00 -0.01 -0.03 0.04 0.04 0.04 0.02 0.01 0.00 4 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 5 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.01 6 6 -0.01 0.01 -0.03 -0.05 0.04 -0.04 0.02 0.00 0.00 7 1 0.03 -0.11 0.06 0.16 -0.36 0.15 -0.16 0.37 -0.15 8 1 0.03 0.10 0.06 -0.15 -0.35 -0.14 -0.16 -0.39 -0.15 9 1 -0.04 -0.01 -0.03 0.29 0.06 0.46 0.20 0.03 0.37 10 1 -0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.07 0.29 -0.20 11 1 0.03 0.06 0.00 0.00 0.10 -0.03 0.02 0.02 0.03 12 1 0.03 -0.06 0.01 -0.01 0.10 0.03 0.03 -0.02 0.03 13 1 -0.01 -0.02 -0.01 0.01 0.05 0.03 -0.06 -0.29 -0.19 14 1 -0.05 0.01 -0.03 -0.30 0.05 -0.48 0.19 -0.02 0.36 15 6 -0.08 0.09 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.08 -0.09 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.17 0.09 0.18 0.00 0.00 0.00 0.00 0.00 0.01 18 8 -0.09 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.17 -0.09 0.18 0.00 0.00 0.00 0.00 0.00 0.01 20 8 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.25 0.47 -0.30 -0.01 0.01 -0.01 -0.06 0.06 -0.02 23 1 -0.24 -0.48 -0.30 0.01 0.02 0.01 -0.06 -0.06 -0.02 40 41 42 A A A Frequencies -- 1280.5505 1311.8068 1317.1124 Red. masses -- 1.1046 1.6983 1.0843 Frc consts -- 1.0672 1.7219 1.1082 IR Inten -- 3.7089 11.0570 2.0309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.05 0.06 -0.05 0.00 0.00 -0.01 2 6 0.00 -0.01 0.00 -0.05 -0.06 -0.05 0.00 0.00 0.01 3 6 -0.04 -0.01 0.02 0.05 0.00 0.08 0.02 0.01 -0.02 4 6 0.04 0.01 -0.01 -0.01 0.09 -0.06 0.05 -0.01 0.00 5 6 0.04 -0.01 -0.01 -0.01 -0.09 -0.05 -0.05 -0.01 0.00 6 6 -0.04 0.01 0.02 0.05 0.00 0.08 -0.03 0.01 0.02 7 1 -0.06 0.16 -0.06 -0.11 0.20 -0.11 0.02 -0.04 0.00 8 1 -0.06 -0.16 -0.06 -0.11 -0.21 -0.11 -0.02 -0.04 0.00 9 1 0.12 -0.02 0.09 -0.01 0.01 0.07 0.00 0.01 0.01 10 1 0.07 -0.22 0.21 0.09 -0.39 0.27 -0.10 0.47 -0.20 11 1 -0.13 0.45 -0.36 0.06 -0.31 0.20 0.06 -0.42 0.20 12 1 -0.12 -0.45 -0.35 0.05 0.31 0.19 -0.06 -0.43 -0.20 13 1 0.07 0.23 0.21 0.09 0.41 0.27 0.09 0.47 0.19 14 1 0.12 0.03 0.08 -0.01 -0.01 0.06 0.00 0.01 -0.01 15 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.01 16 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 -0.01 17 6 0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.04 -0.02 0.00 -0.10 0.08 -0.05 -0.01 0.04 -0.02 23 1 0.04 0.02 0.00 -0.10 -0.08 -0.05 0.01 0.04 0.02 43 44 45 A A A Frequencies -- 1352.7008 1395.0246 1422.4612 Red. masses -- 1.5401 1.4477 1.3759 Frc consts -- 1.6603 1.6599 1.6403 IR Inten -- 6.0907 6.3563 0.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 0.01 -0.06 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.06 0.01 -0.09 4 6 0.00 0.00 0.00 -0.02 0.09 -0.10 0.02 0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.10 0.09 -0.02 0.01 -0.03 6 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.06 0.02 0.09 7 1 -0.01 0.02 0.00 0.02 0.02 0.00 -0.22 0.43 -0.17 8 1 0.01 0.02 0.00 -0.02 0.02 0.00 0.21 0.43 0.17 9 1 0.00 0.00 -0.02 0.02 -0.02 0.07 0.26 0.03 0.39 10 1 0.01 -0.04 0.02 0.06 -0.36 0.26 0.03 0.00 0.00 11 1 -0.01 0.03 -0.02 0.09 -0.45 0.26 -0.03 -0.04 0.00 12 1 0.01 0.03 0.02 -0.08 -0.46 -0.25 0.03 -0.04 0.00 13 1 -0.01 -0.04 -0.02 -0.05 -0.36 -0.25 -0.03 0.00 0.00 14 1 0.00 0.00 0.02 -0.02 -0.02 -0.07 -0.26 0.02 -0.39 15 6 0.08 -0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.58 -0.28 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.22 0.58 0.28 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1449.8120 1488.2775 1532.9275 Red. masses -- 3.1744 1.6787 3.7719 Frc consts -- 3.9312 2.1907 5.2223 IR Inten -- 33.3474 5.3101 7.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 0.03 -0.02 -0.10 -0.03 -0.09 0.22 -0.06 2 6 0.04 0.11 0.03 -0.02 0.10 -0.03 -0.08 -0.22 -0.06 3 6 -0.02 -0.07 -0.07 0.08 0.00 0.11 0.07 0.09 0.07 4 6 -0.01 0.06 0.00 -0.01 -0.03 -0.01 -0.01 -0.06 -0.03 5 6 0.00 -0.06 0.00 -0.01 0.03 -0.01 -0.01 0.06 -0.03 6 6 -0.02 0.07 -0.07 0.07 0.00 0.11 0.07 -0.09 0.08 7 1 -0.12 0.19 -0.06 -0.21 0.27 -0.17 0.15 -0.23 0.08 8 1 -0.12 -0.19 -0.06 -0.21 -0.28 -0.17 0.14 0.23 0.08 9 1 -0.01 -0.05 0.18 -0.29 -0.01 -0.43 0.03 0.10 -0.04 10 1 0.07 -0.19 0.07 -0.06 0.14 -0.09 -0.16 0.25 0.11 11 1 0.00 -0.26 0.14 0.01 0.13 -0.07 0.19 0.26 0.05 12 1 -0.01 0.27 0.14 0.01 -0.13 -0.07 0.21 -0.27 0.06 13 1 0.07 0.19 0.07 -0.06 -0.14 -0.08 -0.17 -0.26 0.13 14 1 -0.01 0.05 0.18 -0.29 0.00 -0.42 0.03 -0.10 -0.04 15 6 -0.05 0.25 0.00 -0.01 0.02 0.00 -0.01 0.21 -0.02 16 6 -0.04 -0.25 0.00 -0.01 -0.02 0.00 -0.01 -0.21 -0.02 17 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 -0.02 0.01 21 8 0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.02 0.01 22 1 0.31 -0.17 0.22 0.03 -0.01 0.01 0.14 -0.09 0.19 23 1 0.31 0.17 0.22 0.03 0.01 0.01 0.14 0.09 0.19 49 50 51 A A A Frequencies -- 1550.4706 1582.6741 1609.3065 Red. masses -- 1.1827 1.1622 2.6717 Frc consts -- 1.6751 1.7152 4.0768 IR Inten -- 18.9090 8.4293 9.1935 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 0.02 -0.04 0.02 -0.13 0.10 -0.12 2 6 -0.04 -0.03 -0.04 0.02 0.04 0.01 0.12 0.10 0.12 3 6 0.03 0.02 0.02 -0.02 -0.02 -0.03 -0.11 -0.07 -0.13 4 6 -0.01 -0.04 -0.04 -0.01 -0.01 -0.05 0.01 0.00 0.00 5 6 0.01 -0.04 0.04 -0.01 0.01 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.02 -0.02 -0.02 0.02 -0.03 0.11 -0.07 0.13 7 1 -0.04 0.14 -0.03 -0.02 0.04 -0.01 0.09 -0.39 0.05 8 1 0.04 0.15 0.03 -0.02 -0.04 0.00 -0.09 -0.40 -0.04 9 1 -0.02 0.02 -0.04 0.01 -0.03 0.02 0.10 -0.09 0.19 10 1 -0.22 0.22 0.38 -0.20 0.16 0.45 -0.10 0.05 0.34 11 1 0.35 0.25 0.21 0.35 0.19 0.25 0.21 0.11 0.16 12 1 -0.35 0.23 -0.22 0.36 -0.18 0.25 -0.21 0.10 -0.15 13 1 0.21 0.21 -0.39 -0.20 -0.15 0.45 0.10 0.05 -0.34 14 1 0.02 0.02 0.04 0.01 0.03 0.02 -0.10 -0.09 -0.18 15 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.01 52 53 54 A A A Frequencies -- 1795.2047 1863.2411 3040.7716 Red. masses -- 12.6209 12.3308 1.0732 Frc consts -- 23.9644 25.2219 5.8467 IR Inten -- 390.0199 166.8840 8.0763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 6 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.01 0.01 -0.03 0.00 0.01 0.00 0.01 0.00 10 1 0.01 0.03 -0.06 0.02 -0.05 0.04 -0.10 -0.03 -0.01 11 1 -0.03 -0.01 -0.03 0.01 -0.02 0.01 0.47 -0.21 -0.48 12 1 0.03 -0.01 0.03 0.00 0.02 0.01 -0.46 -0.21 0.47 13 1 -0.01 0.03 0.06 0.02 0.05 0.03 0.09 -0.02 0.01 14 1 -0.05 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.01 0.00 15 6 0.02 -0.06 0.02 0.03 -0.03 0.02 0.00 0.00 0.00 16 6 -0.02 -0.06 -0.02 0.03 0.03 0.02 0.00 0.00 0.00 17 6 -0.22 0.50 -0.19 -0.19 0.53 -0.15 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 19 6 0.21 0.50 0.18 -0.18 -0.54 -0.15 0.00 0.00 0.00 20 8 0.12 -0.34 0.10 0.11 -0.32 0.09 0.00 0.00 0.00 21 8 -0.12 -0.34 -0.10 0.11 0.32 0.09 0.00 0.00 0.00 22 1 -0.04 0.10 -0.06 -0.06 0.14 -0.03 0.00 0.00 0.00 23 1 0.04 0.10 0.06 -0.06 -0.14 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3059.7690 3122.6744 3135.0272 Red. masses -- 1.0693 1.0866 1.0903 Frc consts -- 5.8982 6.2428 6.3135 IR Inten -- 17.5593 2.4426 5.4593 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 6 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 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 5 6 -0.03 -0.02 0.04 0.05 -0.02 0.01 -0.06 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 -0.05 0.00 10 1 -0.15 -0.05 -0.02 0.66 0.26 0.18 0.59 0.24 0.17 11 1 0.46 -0.20 -0.46 0.05 -0.03 -0.07 0.08 -0.05 -0.11 12 1 0.46 0.21 -0.47 -0.04 -0.03 0.06 0.09 0.05 -0.11 13 1 -0.15 0.05 -0.03 -0.60 0.23 -0.17 0.65 -0.25 0.19 14 1 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3173.3969 3183.2258 3194.9346 Red. masses -- 1.0840 1.0863 1.0925 Frc consts -- 6.4316 6.4852 6.5703 IR Inten -- 0.8582 3.4568 9.9209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 2 6 0.03 -0.02 0.04 -0.02 0.02 -0.03 0.02 -0.01 0.02 3 6 0.00 0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 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 0.03 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 7 1 0.31 0.31 0.44 0.22 0.23 0.32 0.17 0.16 0.23 8 1 -0.31 0.30 -0.45 0.22 -0.22 0.32 -0.17 0.16 -0.24 9 1 -0.04 -0.33 0.04 0.07 0.53 -0.07 0.08 0.61 -0.07 10 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.03 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.02 -0.01 0.01 0.04 -0.01 0.01 -0.03 0.01 -0.01 14 1 0.05 -0.33 -0.04 0.08 -0.53 -0.06 -0.09 0.61 0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 61 62 63 A A A Frequencies -- 3204.6114 3295.2940 3312.9461 Red. masses -- 1.0977 1.0893 1.1000 Frc consts -- 6.6417 6.9691 7.1135 IR Inten -- 11.8860 0.0553 0.2197 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.27 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.26 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.44 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 -0.44 -0.05 0.00 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.24 -0.43 -0.51 0.23 0.42 0.51 23 1 0.00 0.00 0.00 0.24 -0.42 0.51 0.24 -0.42 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1549.965762033.786362676.43986 X 1.00000 -0.00027 0.00177 Y 0.00027 1.00000 0.00026 Z -0.00177 -0.00026 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) 0.05588 0.04259 0.03236 Rotational constants (GHZ): 1.16437 0.88738 0.67431 2 imaginary frequencies ignored. Zero-point vibrational energy 475903.8 (Joules/Mol) 113.74374 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.71 189.98 249.21 251.33 334.68 (Kelvin) 341.11 521.51 562.36 622.14 764.12 813.01 835.19 855.40 891.08 1021.86 1040.28 1047.62 1104.29 1180.11 1186.55 1189.02 1210.53 1227.09 1265.47 1295.43 1360.82 1410.38 1426.00 1452.60 1476.65 1497.83 1536.11 1554.21 1595.69 1718.37 1748.03 1762.90 1842.42 1887.40 1895.03 1946.23 2007.13 2046.60 2085.95 2141.30 2205.54 2230.78 2277.11 2315.43 2582.90 2680.78 4374.99 4402.32 4492.83 4510.60 4565.80 4579.95 4596.79 4610.72 4741.19 4766.58 Zero-point correction= 0.181262 (Hartree/Particle) Thermal correction to Energy= 0.190826 Thermal correction to Enthalpy= 0.191770 Thermal correction to Gibbs Free Energy= 0.146398 Sum of electronic and zero-point Energies= -609.135050 Sum of electronic and thermal Energies= -609.125486 Sum of electronic and thermal Enthalpies= -609.124542 Sum of electronic and thermal Free Energies= -609.169915 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.745 39.052 95.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.513 Vibrational 117.968 33.090 23.544 Vibration 1 0.605 1.945 3.364 Vibration 2 0.612 1.921 2.916 Vibration 3 0.627 1.875 2.400 Vibration 4 0.627 1.874 2.385 Vibration 5 0.653 1.791 1.859 Vibration 6 0.656 1.784 1.825 Vibration 7 0.736 1.550 1.112 Vibration 8 0.759 1.490 0.997 Vibration 9 0.793 1.400 0.851 Vibration 10 0.886 1.181 0.585 Vibration 11 0.921 1.107 0.514 Vibration 12 0.937 1.074 0.484 Vibration 13 0.952 1.043 0.459 Vibration 14 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.458973D-67 -67.338213 -155.051965 Total V=0 0.108750D+17 16.036430 36.925246 Vib (Bot) 0.472642D-81 -81.325467 -187.258809 Vib (Bot) 1 0.195740D+01 0.291680 0.671617 Vib (Bot) 2 0.154310D+01 0.188393 0.433792 Vib (Bot) 3 0.116227D+01 0.065306 0.150372 Vib (Bot) 4 0.115189D+01 0.061413 0.141408 Vib (Bot) 5 0.845731D+00 -0.072768 -0.167554 Vib (Bot) 6 0.828160D+00 -0.081886 -0.188549 Vib (Bot) 7 0.504843D+00 -0.296844 -0.683508 Vib (Bot) 8 0.459044D+00 -0.338145 -0.778608 Vib (Bot) 9 0.402191D+00 -0.395568 -0.910829 Vib (Bot) 10 0.300827D+00 -0.521683 -1.201220 Vib (Bot) 11 0.273692D+00 -0.562738 -1.295752 Vib (Bot) 12 0.262381D+00 -0.581068 -1.337957 Vib (Bot) 13 0.252565D+00 -0.597627 -1.376088 Vib (Bot) 14 0.236292D+00 -0.626550 -1.442685 Vib (V=0) 0.111989D+03 2.049176 4.718402 Vib (V=0) 1 0.252025D+01 0.401444 0.924359 Vib (V=0) 2 0.212208D+01 0.326762 0.752398 Vib (V=0) 3 0.176525D+01 0.246807 0.568294 Vib (V=0) 4 0.175573D+01 0.244458 0.562885 Vib (V=0) 5 0.148248D+01 0.170988 0.393714 Vib (V=0) 6 0.146739D+01 0.166546 0.383487 Vib (V=0) 7 0.121054D+01 0.082979 0.191066 Vib (V=0) 8 0.117876D+01 0.071427 0.164467 Vib (V=0) 9 0.114168D+01 0.057546 0.132504 Vib (V=0) 10 0.108352D+01 0.034837 0.080216 Vib (V=0) 11 0.107001D+01 0.029386 0.067665 Vib (V=0) 12 0.106466D+01 0.027212 0.062658 Vib (V=0) 13 0.106017D+01 0.025375 0.058428 Vib (V=0) 14 0.105302D+01 0.022438 0.051665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103977D+07 6.016939 13.854514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007872 0.000003164 0.000001605 2 6 -0.000005968 -0.000000236 0.000004930 3 6 0.000002054 0.000001204 0.000005739 4 6 0.000005289 0.000009337 0.000009864 5 6 0.000006935 0.000021622 0.000007245 6 6 -0.000010503 0.000004144 -0.000002829 7 1 -0.000007206 0.000000396 0.000009698 8 1 -0.000005489 -0.000000074 0.000007496 9 1 -0.000000895 0.000000666 -0.000002913 10 1 -0.000036256 -0.000020439 -0.000001647 11 1 0.000002834 0.000003778 -0.000001933 12 1 0.000010849 -0.000000835 0.000004587 13 1 0.000034794 0.000003465 -0.000006381 14 1 -0.000004408 -0.000000203 0.000006050 15 6 0.000002200 -0.000011793 0.000025649 16 6 -0.000009149 -0.000000819 0.000007671 17 6 0.000021651 -0.000046706 0.000001191 18 8 0.000012538 -0.000117409 -0.000007803 19 6 -0.000026543 -0.000103184 -0.000074108 20 8 -0.000012765 0.000060293 -0.000019732 21 8 0.000048053 0.000195670 0.000021578 22 1 -0.000007806 -0.000002809 0.000000641 23 1 -0.000012340 0.000000768 0.000003404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195670 RMS 0.000034990 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. Eigenvalues --- -0.05347 -0.00027 0.00248 0.00551 0.00649 Eigenvalues --- 0.00726 0.00751 0.01326 0.01626 0.02151 Eigenvalues --- 0.02564 0.02730 0.03616 0.04217 0.04307 Eigenvalues --- 0.04738 0.04851 0.05275 0.05472 0.05669 Eigenvalues --- 0.06155 0.06306 0.06614 0.07831 0.08271 Eigenvalues --- 0.09820 0.10386 0.11828 0.11891 0.13633 Eigenvalues --- 0.15382 0.15883 0.16350 0.18851 0.19620 Eigenvalues --- 0.22146 0.23686 0.24299 0.25257 0.25455 Eigenvalues --- 0.27071 0.28441 0.36698 0.36884 0.38923 Eigenvalues --- 0.46051 0.51481 0.58422 0.60081 0.68681 Eigenvalues --- 0.71550 0.74912 0.77581 0.79242 0.87674 Eigenvalues --- 0.94246 0.98441 1.03286 1.09113 1.23301 Eigenvalues --- 1.25212 1.63784 1.74582 Eigenvalue 1 is -5.35D-02 should be greater than 0.000000 Eigenvector: X16 X15 X3 X6 Z15 1 -0.39087 -0.38920 0.34762 0.34525 0.32873 Z16 Z6 Z3 Z12 Z11 1 0.32677 -0.20461 -0.20210 -0.11082 -0.11071 Eigenvalue 2 is -2.70D-04 should be greater than 0.000000 Eigenvector: Y13 Y10 Z21 Z20 X9 1 0.31707 0.31293 0.26912 -0.26775 -0.18762 X14 X11 X12 X10 Y18 1 0.18423 -0.18330 0.18156 -0.17193 -0.17068 Angle between quadratic step and forces= 86.05 degrees. Linear search not attempted -- first point. TrRot= 0.000171 -0.001551 -0.000036 -1.564242 0.000518 1.563780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.35209 -0.00001 0.00000 0.00134 0.00088 -4.35121 Y1 -1.37076 0.00000 0.00000 -0.00286 -0.00176 -1.37252 Z1 -1.24490 0.00000 0.00000 0.00238 0.00164 -1.24326 X2 -4.37392 -0.00001 0.00000 -0.00237 -0.00160 -4.37552 Y2 1.30132 0.00000 0.00000 -0.00296 -0.00184 1.29948 Z2 -1.26434 0.00000 0.00000 -0.00280 -0.00215 -1.26649 X3 -2.66120 0.00000 0.00000 -0.00544 -0.00407 -2.66527 Y3 2.59495 0.00000 0.00000 0.00224 0.00181 2.59677 Z3 0.21421 0.00001 0.00000 -0.00394 -0.00262 0.21159 X4 -1.80848 0.00001 0.00000 -0.00640 -0.00552 -1.81400 Y4 1.49700 0.00001 0.00000 0.00781 0.00568 1.50268 Z4 2.72661 0.00001 0.00000 -0.00138 -0.00063 2.72598 X5 -1.78125 0.00001 0.00000 0.00511 0.00462 -1.77663 Y5 -1.46554 0.00002 0.00000 0.00800 0.00585 -1.45970 Z5 2.74655 0.00001 0.00000 0.00104 0.00025 2.74680 X6 -2.61679 -0.00001 0.00000 0.00422 0.00319 -2.61361 Y6 -2.61437 0.00000 0.00000 0.00242 0.00194 -2.61242 Z6 0.25066 0.00000 0.00000 0.00368 0.00230 0.25296 X7 -5.36390 -0.00001 0.00000 0.00209 0.00115 -5.36275 Y7 -2.38779 0.00000 0.00000 -0.00718 -0.00485 -2.39264 Z7 -2.71118 0.00001 0.00000 0.00486 0.00361 -2.70757 X8 -5.40179 -0.00001 0.00000 -0.00333 -0.00212 -5.40390 Y8 2.28008 0.00000 0.00000 -0.00721 -0.00483 2.27525 Z8 -2.74541 0.00001 0.00000 -0.00494 -0.00377 -2.74919 X9 -2.40502 0.00000 0.00000 -0.00875 -0.00644 -2.41146 Y9 4.61782 0.00000 0.00000 0.00228 0.00186 4.61968 Z9 -0.02181 0.00000 0.00000 -0.00717 -0.00480 -0.02661 X10 0.02253 -0.00004 0.00000 -0.01043 -0.00919 0.01334 Y10 2.26928 -0.00002 0.00000 0.01558 0.01232 2.28160 Z10 3.28210 0.00000 0.00000 0.00096 0.00210 3.28421 X11 -3.17647 0.00000 0.00000 -0.01154 -0.01035 -3.18682 Y11 2.15693 0.00000 0.00000 0.00389 0.00167 2.15860 Z11 4.14024 0.00000 0.00000 -0.00449 -0.00340 4.13684 X12 -3.13590 0.00001 0.00000 0.01089 0.01009 -3.12581 Y12 -2.13117 0.00000 0.00000 0.00388 0.00161 -2.12956 Z12 4.17025 0.00000 0.00000 0.00457 0.00344 4.17369 X13 0.06423 0.00003 0.00000 0.00935 0.00852 0.07276 Y13 -2.19443 0.00000 0.00000 0.01635 0.01305 -2.18138 Z13 3.31181 -0.00001 0.00000 -0.00205 -0.00321 3.30860 X14 -2.32665 0.00000 0.00000 0.00683 0.00486 -2.32178 Y14 -4.63585 0.00000 0.00000 0.00241 0.00191 -4.63395 Z14 0.04396 0.00001 0.00000 0.00725 0.00482 0.04879 X15 0.81041 0.00000 0.00000 -0.00138 -0.00183 0.80859 Y15 -1.30911 -0.00001 0.00000 0.00111 0.00034 -1.30876 Z15 -2.23125 0.00003 0.00000 -0.00142 -0.00213 -2.23339 X16 0.79956 -0.00001 0.00000 0.00117 0.00194 0.80150 Y16 1.30252 0.00000 0.00000 0.00121 0.00045 1.30297 Z16 -2.23794 0.00001 0.00000 0.00333 0.00397 -2.23397 X17 2.73676 0.00002 0.00000 0.00042 -0.00042 2.73633 Y17 -2.18902 -0.00005 0.00000 -0.00460 -0.00720 -2.19623 Z17 -0.40342 0.00000 0.00000 -0.00599 -0.00717 -0.41060 X18 3.75213 0.00001 0.00000 0.00151 0.00169 3.75382 Y18 0.01554 -0.00012 0.00000 -0.00850 -0.01220 0.00334 Z18 0.81151 -0.00001 0.00000 -0.00046 -0.00051 0.81100 X19 2.71428 -0.00003 0.00000 0.00127 0.00245 2.71674 Y19 2.20619 -0.00010 0.00000 -0.00443 -0.00703 2.19916 Z19 -0.40980 -0.00007 0.00000 0.00605 0.00714 -0.40266 X20 3.43474 -0.00001 0.00000 0.00090 -0.00092 3.43382 Y20 -4.29944 0.00006 0.00000 -0.00631 -0.00953 -4.30897 Z20 0.16762 -0.00002 0.00000 -0.01324 -0.01552 0.15209 X21 3.38957 0.00005 0.00000 0.00138 0.00354 3.39311 Y21 4.32454 0.00020 0.00000 -0.00596 -0.00917 4.31538 Z21 0.15826 0.00002 0.00000 0.01254 0.01473 0.17299 X22 0.16312 -0.00001 0.00000 -0.00372 -0.00473 0.15839 Y22 -2.53613 0.00000 0.00000 0.00467 0.00498 -2.53115 Z22 -3.71688 0.00000 0.00000 -0.00338 -0.00473 -3.72160 X23 0.14458 -0.00001 0.00000 0.00294 0.00427 0.14885 Y23 2.51695 0.00000 0.00000 0.00463 0.00494 2.52189 Z23 -3.73046 0.00000 0.00000 0.00537 0.00664 -3.72383 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 17 16:35:30 2010.