Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\exp2 endo mini631 frequency check. chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73104 -1.29435 0.10815 C 0.73124 1.29433 0.10749 H 0.71228 2.38688 0.1414 H 0.71229 -2.38688 0.14251 C 2.03468 0.77761 -0.56962 H 2.09591 1.16734 -1.59276 H 2.90075 1.16918 -0.02946 C 2.03453 -0.77802 -0.56922 H 2.09578 -1.16839 -1.59211 H 2.90049 -1.16951 -0.02877 C -0.43986 0.77662 -0.76449 C -2.34341 0.00007 0.28387 C -0.4401 -0.77694 -0.76429 H -0.34625 1.18605 -1.77779 H -2.23839 0.00007 1.37888 H -3.40525 0.00017 0.0085 H -0.34621 -1.18675 -1.77741 O -1.72659 1.14386 -0.2735 O -1.7268 -1.14376 -0.27348 C 0.63058 -0.66893 1.47985 H 0.56414 -1.27605 2.37768 C 0.6308 0.6696 1.4796 H 0.56462 1.27717 2.37713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731036 -1.294351 0.108148 2 6 0 0.731244 1.294331 0.107491 3 1 0 0.712283 2.386878 0.141403 4 1 0 0.712285 -2.386882 0.142510 5 6 0 2.034680 0.777605 -0.569618 6 1 0 2.095909 1.167340 -1.592755 7 1 0 2.900751 1.169178 -0.029459 8 6 0 2.034532 -0.778024 -0.569216 9 1 0 2.095782 -1.168386 -1.592112 10 1 0 2.900494 -1.169507 -0.028773 11 6 0 -0.439861 0.776615 -0.764487 12 6 0 -2.343414 0.000065 0.283865 13 6 0 -0.440104 -0.776937 -0.764292 14 1 0 -0.346249 1.186053 -1.777793 15 1 0 -2.238391 0.000073 1.378882 16 1 0 -3.405253 0.000168 0.008500 17 1 0 -0.346205 -1.186754 -1.777406 18 8 0 -1.726593 1.143862 -0.273498 19 8 0 -1.726798 -1.143756 -0.273477 20 6 0 0.630583 -0.668928 1.479845 21 1 0 0.564137 -1.276052 2.377682 22 6 0 0.630798 0.669602 1.479595 23 1 0 0.564622 1.277172 2.377129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.588682 0.000000 3 H 3.681427 1.093238 0.000000 4 H 1.093232 3.681428 4.773760 0.000000 5 C 2.540050 1.557057 2.200919 3.502832 0.000000 6 H 3.288749 2.183867 2.531600 4.190233 1.096564 7 H 3.285662 2.177425 2.510255 4.179057 1.093243 8 C 1.557086 2.539911 3.502845 2.200753 1.555629 9 H 2.183869 3.288706 4.190352 2.531345 2.199115 10 H 2.177357 3.285531 4.179127 2.509900 2.198498 11 C 2.534047 1.549149 2.177388 3.486803 2.482202 12 C 3.340454 3.340622 3.880007 3.880051 4.527771 13 C 1.549335 2.534209 3.486833 2.177662 2.929002 14 H 3.296926 2.174169 2.499157 4.192126 2.700989 15 H 3.479626 3.479981 3.991825 3.991573 4.760288 16 H 4.335273 4.335351 4.761108 4.761311 5.525532 17 H 2.174245 3.296895 4.192025 2.499357 3.314524 18 O 3.482883 2.491738 2.768636 4.311304 3.790647 19 O 2.491840 3.483012 4.311220 2.769031 4.234152 20 C 1.510893 2.397472 3.337072 2.178648 2.874760 21 H 2.275736 3.433447 4.294176 2.500377 3.881569 22 C 2.397504 1.510975 2.178631 3.337144 2.486327 23 H 3.433467 2.275811 2.500344 4.294254 3.330759 6 7 8 9 10 6 H 0.000000 7 H 1.758314 0.000000 8 C 2.199054 2.198470 0.000000 9 H 2.335726 2.924733 1.096563 0.000000 10 H 2.924765 2.338685 1.093265 1.758292 0.000000 11 C 2.696076 3.442973 2.928763 3.301133 3.935307 12 C 4.959014 5.382032 4.527646 4.958934 5.381841 13 C 3.301201 3.935563 2.482313 2.696152 3.443065 14 H 2.449229 3.687813 3.314570 3.397260 4.375965 15 H 5.383242 5.455365 4.760083 5.383044 5.455048 16 H 5.847144 6.413557 5.525450 5.847124 6.413421 17 H 3.397024 4.375895 2.700869 2.449076 3.687692 18 O 4.043824 4.633844 4.234047 4.657873 5.178948 19 O 4.657762 5.179133 3.790623 4.043702 4.633829 20 C 3.867807 3.287901 2.486288 3.439940 2.771102 21 H 4.907225 4.151294 3.330811 4.256383 3.355733 22 C 3.440004 2.771192 2.874668 3.867785 3.287707 23 H 4.256393 3.355716 3.881419 4.907146 4.151012 11 12 13 14 15 11 C 0.000000 12 C 2.307723 0.000000 13 C 1.553552 2.307586 0.000000 14 H 1.096901 3.105748 2.211181 0.000000 15 H 2.903749 1.100042 2.903580 3.866697 0.000000 16 H 3.161318 1.096963 3.161204 3.735595 1.799865 17 H 2.211243 3.105837 1.096890 2.372807 3.866663 18 O 1.425349 1.413999 2.363345 2.042066 2.073777 19 O 2.363286 1.413921 1.425145 3.097885 2.073732 20 C 2.876190 3.274535 2.488812 3.873933 2.947672 21 H 3.885187 3.803472 3.336108 4.915154 3.237323 22 C 2.488708 3.274750 2.876514 3.439756 2.947992 23 H 3.336060 3.803870 3.885533 4.254570 3.237956 16 17 18 19 20 16 H 0.000000 17 H 3.735776 0.000000 18 O 2.050721 3.098222 0.000000 19 O 2.050679 2.041981 2.287618 0.000000 20 C 4.347473 3.439759 3.452057 2.976045 0.000000 21 H 4.795604 4.254580 4.258190 3.506356 1.085876 22 C 4.347640 3.874100 2.975828 3.452505 1.338530 23 H 4.795941 4.915353 3.506175 4.258780 2.144009 21 22 23 21 H 0.000000 22 C 2.143962 0.000000 23 H 2.553224 1.085858 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731036 1.294351 0.108148 2 6 0 -0.731244 -1.294331 0.107491 3 1 0 -0.712283 -2.386878 0.141403 4 1 0 -0.712285 2.386882 0.142510 5 6 0 -2.034680 -0.777605 -0.569618 6 1 0 -2.095909 -1.167340 -1.592755 7 1 0 -2.900751 -1.169178 -0.029459 8 6 0 -2.034532 0.778024 -0.569216 9 1 0 -2.095782 1.168386 -1.592112 10 1 0 -2.900494 1.169507 -0.028773 11 6 0 0.439861 -0.776615 -0.764487 12 6 0 2.343414 -0.000065 0.283865 13 6 0 0.440104 0.776937 -0.764292 14 1 0 0.346249 -1.186053 -1.777793 15 1 0 2.238391 -0.000073 1.378882 16 1 0 3.405253 -0.000168 0.008500 17 1 0 0.346205 1.186754 -1.777406 18 8 0 1.726593 -1.143862 -0.273498 19 8 0 1.726798 1.143756 -0.273477 20 6 0 -0.630583 0.668928 1.479845 21 1 0 -0.564137 1.276052 2.377682 22 6 0 -0.630798 -0.669602 1.479595 23 1 0 -0.564622 -1.277172 2.377129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411228 1.1626466 1.0596614 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9894012632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602493040 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.98D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.80D-13 9.40D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.17D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14844 -10.27117 -10.23802 -10.23783 Alpha occ. eigenvalues -- -10.19248 -10.19245 -10.18913 -10.18895 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07915 -0.98873 -0.86363 -0.75205 Alpha occ. eigenvalues -- -0.75105 -0.74241 -0.63938 -0.61370 -0.59424 Alpha occ. eigenvalues -- -0.59261 -0.52814 -0.49879 -0.49680 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40959 -0.39963 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37731 -0.34886 -0.34464 Alpha occ. eigenvalues -- -0.32566 -0.30879 -0.30210 -0.26237 -0.25769 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01654 0.07617 0.09724 0.11681 0.12599 Alpha virt. eigenvalues -- 0.13929 0.14515 0.14535 0.16164 0.16320 Alpha virt. eigenvalues -- 0.16477 0.18385 0.18533 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21101 0.22341 0.22814 0.23740 0.23950 Alpha virt. eigenvalues -- 0.25611 0.28252 0.31532 0.34350 0.40990 Alpha virt. eigenvalues -- 0.41251 0.47667 0.50451 0.52354 0.53028 Alpha virt. eigenvalues -- 0.53931 0.55577 0.55955 0.58072 0.59380 Alpha virt. eigenvalues -- 0.60288 0.61367 0.63376 0.63718 0.65147 Alpha virt. eigenvalues -- 0.67808 0.68372 0.69699 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78936 0.79157 0.80506 0.80639 0.81951 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83966 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87787 0.88196 0.90555 0.91704 Alpha virt. eigenvalues -- 0.93040 0.93923 0.95269 0.95797 0.99805 Alpha virt. eigenvalues -- 1.04392 1.07446 1.09902 1.12511 1.15946 Alpha virt. eigenvalues -- 1.18570 1.20360 1.24451 1.25182 1.28710 Alpha virt. eigenvalues -- 1.36650 1.37522 1.43015 1.45284 1.46485 Alpha virt. eigenvalues -- 1.52167 1.52184 1.61259 1.61894 1.63151 Alpha virt. eigenvalues -- 1.63751 1.64344 1.68296 1.70679 1.71443 Alpha virt. eigenvalues -- 1.74743 1.76993 1.77654 1.79038 1.83584 Alpha virt. eigenvalues -- 1.86626 1.87977 1.89611 1.89940 1.92396 Alpha virt. eigenvalues -- 1.95559 1.96098 1.96217 1.97196 1.97362 Alpha virt. eigenvalues -- 2.00422 2.01761 2.04343 2.04711 2.06655 Alpha virt. eigenvalues -- 2.09431 2.11719 2.12009 2.17460 2.19236 Alpha virt. eigenvalues -- 2.21709 2.23105 2.24030 2.27507 2.29315 Alpha virt. eigenvalues -- 2.31991 2.34466 2.35502 2.35721 2.37541 Alpha virt. eigenvalues -- 2.40445 2.41225 2.44529 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48839 2.48942 2.52982 2.55299 2.55301 Alpha virt. eigenvalues -- 2.58019 2.59802 2.60381 2.62420 2.63495 Alpha virt. eigenvalues -- 2.64540 2.66933 2.71447 2.72970 2.73639 Alpha virt. eigenvalues -- 2.76348 2.77592 2.78019 2.79170 2.80533 Alpha virt. eigenvalues -- 2.83733 2.83790 2.89845 2.91973 2.92613 Alpha virt. eigenvalues -- 2.94271 2.96856 3.01814 3.02579 3.09964 Alpha virt. eigenvalues -- 3.23785 3.24200 3.26780 3.28063 3.32418 Alpha virt. eigenvalues -- 3.36586 3.40756 3.42089 3.43593 3.43807 Alpha virt. eigenvalues -- 3.46300 3.54864 3.68314 4.06984 4.30832 Alpha virt. eigenvalues -- 4.32064 4.40422 4.46227 4.56289 4.61657 Alpha virt. eigenvalues -- 4.71130 4.78722 4.85252 5.18241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048947 0.006712 0.000027 0.379800 -0.045528 0.001109 2 C 0.006712 5.048834 0.379805 0.000027 0.328237 -0.035407 3 H 0.000027 0.379805 0.639415 0.000000 -0.035499 -0.002121 4 H 0.379800 0.000027 0.000000 0.639430 0.005417 -0.000165 5 C -0.045528 0.328237 -0.035499 0.005417 5.002792 0.369312 6 H 0.001109 -0.035407 -0.002121 -0.000165 0.369312 0.641254 7 H 0.001555 -0.025163 -0.003024 -0.000139 0.375641 -0.037589 8 C 0.328231 -0.045518 0.005417 -0.035514 0.353446 -0.032470 9 H -0.035407 0.001109 -0.000165 -0.002120 -0.032465 -0.010266 10 H -0.025170 0.001553 -0.000139 -0.003026 -0.030838 0.004505 11 C -0.049702 0.341011 -0.036915 0.005620 -0.034676 -0.006179 12 C 0.000202 0.000206 -0.000354 -0.000354 -0.000023 -0.000009 13 C 0.340979 -0.049703 0.005620 -0.036901 -0.015512 0.001464 14 H 0.002703 -0.063467 -0.004415 -0.000201 -0.001053 0.006515 15 H 0.002626 0.002623 0.000095 0.000095 -0.000088 -0.000003 16 H -0.000425 -0.000425 -0.000004 -0.000004 0.000014 0.000000 17 H -0.063479 0.002702 -0.000200 -0.004411 0.000630 -0.000434 18 O 0.000157 -0.050364 0.000290 -0.000067 0.002763 0.000072 19 O -0.050367 0.000164 -0.000067 0.000291 0.000232 0.000001 20 C 0.359005 -0.048446 0.006468 -0.036533 -0.030032 0.001049 21 H -0.041206 0.005272 -0.000142 -0.006249 -0.000059 0.000019 22 C -0.048448 0.358985 -0.036536 0.006468 -0.032245 0.005069 23 H 0.005271 -0.041199 -0.006247 -0.000142 0.002770 -0.000182 7 8 9 10 11 12 1 C 0.001555 0.328231 -0.035407 -0.025170 -0.049702 0.000202 2 C -0.025163 -0.045518 0.001109 0.001553 0.341011 0.000206 3 H -0.003024 0.005417 -0.000165 -0.000139 -0.036915 -0.000354 4 H -0.000139 -0.035514 -0.002120 -0.003026 0.005620 -0.000354 5 C 0.375641 0.353446 -0.032465 -0.030838 -0.034676 -0.000023 6 H -0.037589 -0.032470 -0.010266 0.004505 -0.006179 -0.000009 7 H 0.620817 -0.030842 0.004505 -0.011498 0.003676 0.000002 8 C -0.030842 5.002875 0.369311 0.375630 -0.015526 -0.000023 9 H 0.004505 0.369311 0.641254 -0.037591 0.001464 -0.000009 10 H -0.011498 0.375630 -0.037591 0.620841 0.000255 0.000002 11 C 0.003676 -0.015526 0.001464 0.000255 4.846006 -0.057643 12 C 0.000002 -0.000023 -0.000009 0.000002 -0.057643 4.519397 13 C 0.000255 -0.034670 -0.006180 0.003676 0.329732 -0.057648 14 H -0.000221 0.000629 -0.000434 0.000021 0.376226 0.006042 15 H 0.000001 -0.000088 -0.000003 0.000001 0.001046 0.368774 16 H 0.000000 0.000014 0.000000 0.000000 0.003085 0.374317 17 H 0.000021 -0.001051 0.006515 -0.000221 -0.034685 0.006044 18 O -0.000066 0.000232 0.000001 0.000002 0.238264 0.263900 19 O 0.000002 0.002762 0.000072 -0.000066 -0.035069 0.263932 20 C 0.002199 -0.032248 0.005070 -0.004839 -0.028185 0.000889 21 H -0.000010 0.002771 -0.000182 0.000564 0.000113 -0.000091 22 C -0.004839 -0.030045 0.001049 0.002202 -0.028228 0.000887 23 H 0.000565 -0.000058 0.000019 -0.000010 0.002052 -0.000091 13 14 15 16 17 18 1 C 0.340979 0.002703 0.002626 -0.000425 -0.063479 0.000157 2 C -0.049703 -0.063467 0.002623 -0.000425 0.002702 -0.050364 3 H 0.005620 -0.004415 0.000095 -0.000004 -0.000200 0.000290 4 H -0.036901 -0.000201 0.000095 -0.000004 -0.004411 -0.000067 5 C -0.015512 -0.001053 -0.000088 0.000014 0.000630 0.002763 6 H 0.001464 0.006515 -0.000003 0.000000 -0.000434 0.000072 7 H 0.000255 -0.000221 0.000001 0.000000 0.000021 -0.000066 8 C -0.034670 0.000629 -0.000088 0.000014 -0.001051 0.000232 9 H -0.006180 -0.000434 -0.000003 0.000000 0.006515 0.000001 10 H 0.003676 0.000021 0.000001 0.000000 -0.000221 0.000002 11 C 0.329732 0.376226 0.001046 0.003085 -0.034685 0.238264 12 C -0.057648 0.006042 0.368774 0.374317 0.006044 0.263900 13 C 4.845820 -0.034688 0.001038 0.003087 0.376241 -0.035041 14 H -0.034688 0.658295 -0.000524 0.000240 -0.006527 -0.040453 15 H 0.001038 -0.000524 0.704903 -0.071444 -0.000524 -0.049443 16 H 0.003087 0.000240 -0.071444 0.660621 0.000240 -0.033442 17 H 0.376241 -0.006527 -0.000524 0.000240 0.658300 0.002283 18 O -0.035041 -0.040453 -0.049443 -0.033442 0.002283 8.269593 19 O 0.238333 0.002283 -0.049442 -0.033444 -0.040461 -0.049099 20 C -0.028228 0.000918 0.001418 0.000354 0.005933 -0.000906 21 H 0.002052 0.000019 0.000339 -0.000003 -0.000182 -0.000026 22 C -0.028174 0.005934 0.001410 0.000354 0.000918 0.005531 23 H 0.000113 -0.000182 0.000338 -0.000003 0.000019 0.000161 19 20 21 22 23 1 C -0.050367 0.359005 -0.041206 -0.048448 0.005271 2 C 0.000164 -0.048446 0.005272 0.358985 -0.041199 3 H -0.000067 0.006468 -0.000142 -0.036536 -0.006247 4 H 0.000291 -0.036533 -0.006249 0.006468 -0.000142 5 C 0.000232 -0.030032 -0.000059 -0.032245 0.002770 6 H 0.000001 0.001049 0.000019 0.005069 -0.000182 7 H 0.000002 0.002199 -0.000010 -0.004839 0.000565 8 C 0.002762 -0.032248 0.002771 -0.030045 -0.000058 9 H 0.000072 0.005070 -0.000182 0.001049 0.000019 10 H -0.000066 -0.004839 0.000564 0.002202 -0.000010 11 C -0.035069 -0.028185 0.000113 -0.028228 0.002052 12 C 0.263932 0.000889 -0.000091 0.000887 -0.000091 13 C 0.238333 -0.028228 0.002052 -0.028174 0.000113 14 H 0.002283 0.000918 0.000019 0.005934 -0.000182 15 H -0.049442 0.001418 0.000339 0.001410 0.000338 16 H -0.033444 0.000354 -0.000003 0.000354 -0.000003 17 H -0.040461 0.005933 -0.000182 0.000918 0.000019 18 O -0.049099 -0.000906 -0.000026 0.005531 0.000161 19 O 8.269441 0.005526 0.000161 -0.000905 -0.000026 20 C 0.005526 4.897278 0.378762 0.656937 -0.045773 21 H 0.000161 0.378762 0.624999 -0.045781 -0.007262 22 C -0.000905 0.656937 -0.045781 4.897294 0.378764 23 H -0.000026 -0.045773 -0.007262 0.378764 0.624973 Mulliken charges: 1 1 C -0.117591 2 C -0.117550 3 H 0.088691 4 H 0.088676 5 C -0.183236 6 H 0.094456 7 H 0.104153 8 C -0.183265 9 H 0.094453 10 H 0.104146 11 C 0.178258 12 C 0.311649 13 C 0.178335 14 H 0.092339 15 H 0.086852 16 H 0.096867 17 H 0.092329 18 O -0.524340 19 O -0.524252 20 C -0.066616 21 H 0.086119 22 C -0.066602 23 H 0.086129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028915 2 C -0.028859 5 C 0.015374 8 C 0.015334 11 C 0.270596 12 C 0.495368 13 C 0.270663 18 O -0.524340 19 O -0.524252 20 C 0.019503 22 C 0.019527 APT charges: 1 1 C 0.046970 2 C 0.047035 3 H -0.040701 4 H -0.040717 5 C 0.088313 6 H -0.041042 7 H -0.039196 8 C 0.088314 9 H -0.041045 10 H -0.039213 11 C 0.431482 12 C 0.832007 13 C 0.431667 14 H -0.068015 15 H -0.090002 16 H -0.077415 17 H -0.068008 18 O -0.686304 19 O -0.686381 20 C -0.037361 21 H 0.013496 22 C -0.037401 23 H 0.013517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006253 2 C 0.006334 5 C 0.008075 8 C 0.008055 11 C 0.363467 12 C 0.664590 13 C 0.363659 18 O -0.686304 19 O -0.686381 20 C -0.023864 22 C -0.023884 Electronic spatial extent (au): = 1342.6560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6825 Y= 0.0005 Z= 0.0844 Tot= 1.6846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8156 YY= -66.7489 ZZ= -62.2194 XY= 0.0007 XZ= 2.0018 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8876 YY= -1.8209 ZZ= 2.7086 XY= 0.0007 XZ= 2.0018 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2582 YYY= 0.0001 ZZZ= -1.3476 XYY= -6.8266 XXY= -0.0013 XXZ= 3.2487 XZZ= 5.0510 YZZ= -0.0001 YYZ= 1.5611 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.7729 YYYY= -445.9271 ZZZZ= -350.4118 XXXY= -0.0021 XXXZ= 5.8876 YYYX= 0.0032 YYYZ= -0.0056 ZZZX= -2.2528 ZZZY= -0.0026 XXYY= -250.0962 XXZZ= -222.9303 YYZZ= -128.8310 XXYZ= -0.0006 YYXZ= -0.7199 ZZXY= 0.0022 N-N= 6.749894012632D+02 E-N=-2.515273612327D+03 KE= 4.960502105247D+02 Exact polarizability: 92.523 0.000 88.034 4.593 0.000 85.805 Approx polarizability: 122.971 0.003 143.893 5.992 0.001 127.399 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 --- -6.3439 0.0004 0.0005 0.0008 9.2029 9.5687 Low frequencies --- 81.6257 181.5806 221.2820 Diagonal vibrational polarizability: 11.7581993 3.6626345 7.3789855 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 -- 81.6256 181.5757 221.2815 Red. masses -- 4.7958 2.3110 1.8428 Frc consts -- 0.0188 0.0449 0.0532 IR Inten -- 0.0598 6.1639 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 2 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 3 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 4 1 0.12 -0.04 0.13 0.03 0.00 -0.02 -0.01 -0.01 0.09 5 6 0.00 0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 6 1 0.10 0.22 -0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 7 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 0.19 0.42 8 6 0.00 0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 9 1 -0.10 0.22 0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 10 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 11 6 0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 12 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 13 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 0.02 14 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 15 1 0.00 0.40 0.00 -0.63 0.00 0.16 0.00 0.07 0.00 16 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 17 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 18 8 -0.04 0.03 0.28 0.02 0.02 -0.07 -0.03 0.02 0.04 19 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 0.04 0.02 -0.05 20 6 0.06 -0.12 0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 21 1 0.10 -0.17 0.07 0.10 0.00 -0.02 -0.05 -0.09 0.04 22 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 0.02 -0.07 -0.02 23 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 4 5 6 A A A Frequencies -- 223.5484 340.7785 349.3413 Red. masses -- 4.2710 4.5495 2.4979 Frc consts -- 0.1258 0.3113 0.1796 IR Inten -- 5.9601 0.1444 0.9587 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.11 0.06 -0.05 -0.04 0.03 0.00 -0.07 2 6 0.02 0.00 0.11 -0.06 -0.05 0.04 0.03 0.00 -0.07 3 1 0.02 0.00 0.12 -0.29 -0.06 0.03 0.04 0.00 -0.08 4 1 0.02 0.00 0.11 0.29 -0.06 -0.03 0.04 0.00 -0.08 5 6 0.09 0.00 -0.04 -0.04 0.16 0.04 -0.09 0.00 0.13 6 1 0.21 0.00 -0.05 -0.16 0.12 0.06 -0.34 0.00 0.15 7 1 0.02 0.00 -0.15 -0.04 0.26 0.12 0.05 0.00 0.35 8 6 0.08 0.00 -0.03 0.04 0.16 -0.04 -0.09 0.00 0.13 9 1 0.20 0.00 -0.04 0.16 0.12 -0.06 -0.34 0.00 0.15 10 1 0.02 0.00 -0.13 0.04 0.26 -0.12 0.05 0.00 0.35 11 6 0.00 0.00 0.06 0.06 -0.18 0.05 0.08 0.01 -0.04 12 6 -0.01 0.00 -0.03 0.00 0.12 0.00 0.08 0.00 0.01 13 6 0.00 0.00 0.06 -0.06 -0.18 -0.05 0.08 -0.01 -0.04 14 1 -0.14 0.01 0.07 0.05 -0.27 0.09 0.12 0.00 -0.04 15 1 -0.26 0.00 -0.06 0.00 0.02 0.00 0.07 0.00 0.02 16 1 0.04 0.00 0.19 0.00 0.32 0.00 0.08 0.00 0.02 17 1 -0.14 -0.01 0.07 -0.05 -0.27 -0.09 0.12 0.00 -0.04 18 8 0.10 0.02 -0.20 0.21 0.04 -0.10 0.07 0.00 0.01 19 8 0.10 -0.02 -0.20 -0.21 0.04 0.10 0.07 0.00 0.01 20 6 -0.20 0.00 0.12 0.04 -0.06 -0.03 -0.12 0.00 -0.07 21 1 -0.44 0.00 0.14 0.09 -0.03 -0.05 -0.37 0.00 -0.05 22 6 -0.20 0.00 0.12 -0.04 -0.06 0.03 -0.12 0.00 -0.07 23 1 -0.44 0.00 0.14 -0.09 -0.03 0.05 -0.37 0.00 -0.05 7 8 9 A A A Frequencies -- 408.1425 482.8891 567.6725 Red. masses -- 4.3940 3.6623 4.1673 Frc consts -- 0.4313 0.5032 0.7912 IR Inten -- 0.3875 1.3626 1.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 2 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 3 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 4 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 5 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.05 6 1 -0.04 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 7 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 8 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.05 9 1 0.04 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 10 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 11 6 -0.08 0.06 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 12 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 13 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 14 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 15 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 16 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 17 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 18 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 21 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.30 0.03 0.22 22 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 23 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.30 0.03 -0.22 10 11 12 A A A Frequencies -- 640.7751 652.2699 734.3059 Red. masses -- 5.7649 4.1187 1.7765 Frc consts -- 1.3946 1.0324 0.5644 IR Inten -- 1.0396 0.0458 36.7001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 2 6 -0.02 -0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 3 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 -0.02 0.03 -0.01 4 1 -0.06 0.30 0.04 -0.13 0.06 0.16 -0.02 -0.03 -0.01 5 6 0.12 -0.04 0.07 0.17 0.08 0.08 0.07 0.01 0.03 6 1 -0.04 0.03 0.05 0.11 -0.02 0.12 -0.03 -0.02 0.05 7 1 0.09 0.09 0.11 0.28 -0.01 0.19 0.10 0.07 0.11 8 6 0.12 0.04 0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 9 1 -0.04 -0.03 0.05 -0.11 -0.02 -0.12 -0.03 0.02 0.05 10 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 0.10 -0.07 0.11 11 6 -0.08 -0.05 0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 12 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 13 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 14 1 -0.07 0.17 0.10 0.00 0.05 0.08 0.01 -0.05 -0.03 15 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 17 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 0.01 0.05 -0.03 18 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 20 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 21 1 0.22 -0.22 -0.10 0.38 -0.09 -0.10 0.65 0.03 -0.05 22 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 23 1 0.22 0.22 -0.10 -0.38 -0.09 0.10 0.65 -0.03 -0.05 13 14 15 A A A Frequencies -- 743.5858 788.7389 811.4487 Red. masses -- 6.6102 2.0826 4.8006 Frc consts -- 2.1534 0.7633 1.8624 IR Inten -- 4.6613 4.7137 6.4162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.02 -0.05 0.09 0.05 0.06 0.04 -0.03 2 6 0.01 0.05 -0.02 -0.05 -0.09 0.05 -0.06 0.04 0.03 3 1 0.12 0.06 -0.08 -0.09 -0.09 0.10 0.21 0.05 -0.10 4 1 0.12 -0.06 -0.08 -0.09 0.09 0.10 -0.21 0.05 0.10 5 6 0.06 0.00 0.02 -0.02 -0.02 0.08 -0.17 -0.05 -0.05 6 1 0.00 -0.01 0.03 0.32 0.25 -0.05 -0.06 0.03 -0.09 7 1 0.09 0.03 0.08 -0.18 -0.21 -0.32 -0.30 0.05 -0.18 8 6 0.06 0.00 0.02 -0.02 0.02 0.08 0.17 -0.05 0.05 9 1 0.00 0.01 0.03 0.32 -0.25 -0.05 0.06 0.03 0.09 10 1 0.09 -0.03 0.08 -0.18 0.21 -0.32 0.30 0.05 0.18 11 6 -0.07 0.14 -0.03 0.02 -0.07 -0.14 0.03 0.20 0.09 12 6 0.14 0.00 0.12 0.04 0.00 0.03 0.00 -0.03 0.00 13 6 -0.07 -0.14 -0.03 0.02 0.07 -0.14 -0.03 0.20 -0.09 14 1 0.00 0.01 0.02 0.11 -0.22 -0.09 0.06 0.23 0.09 15 1 0.39 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 1 0.11 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 17 1 0.00 -0.01 0.02 0.11 0.22 -0.09 -0.06 0.23 -0.09 18 8 -0.05 0.38 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 19 8 -0.05 -0.38 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 20 6 -0.08 0.00 -0.01 -0.02 0.00 0.00 -0.05 -0.04 -0.08 21 1 0.39 0.03 -0.06 0.03 -0.06 0.05 -0.18 0.04 -0.13 22 6 -0.08 0.00 -0.01 -0.02 0.00 0.00 0.05 -0.04 0.08 23 1 0.39 -0.03 -0.06 0.03 0.06 0.05 0.18 0.04 0.13 16 17 18 A A A Frequencies -- 831.4278 857.5017 862.9265 Red. masses -- 2.2252 2.7231 2.1588 Frc consts -- 0.9063 1.1798 0.9471 IR Inten -- 0.2036 4.2491 9.2499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 2 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 3 1 -0.06 0.12 -0.12 -0.06 0.15 0.00 -0.46 0.03 0.01 4 1 -0.06 -0.12 -0.12 0.06 0.15 0.00 -0.46 -0.03 0.01 5 6 0.02 0.08 0.11 0.03 -0.05 0.01 0.10 0.14 0.00 6 1 0.36 0.35 -0.02 0.08 -0.14 0.04 -0.07 -0.05 0.09 7 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.16 8 6 0.02 -0.08 0.11 -0.03 -0.05 -0.01 0.10 -0.14 0.00 9 1 0.36 -0.35 -0.02 -0.08 -0.14 -0.04 -0.07 0.05 0.09 10 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.16 11 6 0.00 0.07 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 12 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 13 6 0.00 -0.07 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 14 1 -0.06 0.15 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 15 1 -0.06 0.00 -0.02 0.00 0.01 0.00 0.06 0.00 0.03 16 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 17 1 -0.06 -0.15 0.05 0.14 -0.23 -0.26 0.02 0.17 0.00 18 8 0.00 -0.03 -0.01 0.03 0.01 -0.02 0.02 0.02 0.00 19 8 0.00 0.03 -0.01 -0.03 0.01 0.02 0.02 -0.02 0.00 20 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 -0.01 21 1 -0.03 0.03 -0.13 -0.12 -0.30 0.31 -0.20 0.03 -0.01 22 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 -0.01 23 1 -0.03 -0.03 -0.13 0.12 -0.30 -0.31 -0.20 -0.03 -0.01 19 20 21 A A A Frequencies -- 912.8759 956.9123 973.8706 Red. masses -- 2.3516 2.3615 1.3529 Frc consts -- 1.1546 1.2741 0.7560 IR Inten -- 12.0506 0.0164 1.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.03 0.02 -0.11 0.13 0.02 0.00 0.02 2 6 -0.10 0.06 0.03 0.02 0.11 0.13 -0.02 0.00 -0.02 3 1 -0.26 0.06 0.03 0.10 0.12 0.41 -0.07 0.00 -0.05 4 1 0.26 0.06 -0.03 0.10 -0.12 0.41 0.07 0.00 0.05 5 6 0.04 -0.02 0.12 -0.01 -0.07 -0.02 0.03 -0.01 -0.01 6 1 0.42 -0.12 0.13 0.07 -0.30 0.07 -0.04 -0.03 0.00 7 1 -0.10 -0.10 -0.16 0.00 0.00 0.06 0.08 -0.02 0.06 8 6 -0.04 -0.02 -0.12 -0.01 0.07 -0.01 -0.03 -0.01 0.01 9 1 -0.42 -0.12 -0.13 0.07 0.30 0.07 0.04 -0.03 0.00 10 1 0.10 -0.10 0.16 0.00 0.00 0.06 -0.08 -0.02 -0.06 11 6 0.00 0.00 -0.13 -0.02 -0.05 -0.02 0.00 0.00 -0.01 12 6 0.00 0.12 0.00 0.01 0.00 0.01 0.00 0.02 0.00 13 6 0.00 0.00 0.13 -0.02 0.05 -0.02 0.00 0.00 0.01 14 1 0.00 0.17 -0.20 -0.11 -0.30 0.10 0.00 0.02 -0.02 15 1 0.00 0.06 0.00 0.04 0.00 0.02 0.00 0.00 0.00 16 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.03 0.00 17 1 0.00 0.17 0.20 -0.11 0.30 0.10 0.00 0.02 0.02 18 8 0.02 -0.06 0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 19 8 -0.02 -0.06 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 20 6 0.00 -0.02 0.01 -0.01 -0.04 -0.15 0.11 0.00 -0.04 21 1 0.07 -0.08 0.05 0.00 -0.04 -0.17 -0.68 0.05 -0.01 22 6 0.00 -0.02 -0.01 -0.01 0.04 -0.15 -0.11 0.00 0.04 23 1 -0.07 -0.08 -0.05 0.00 0.04 -0.17 0.68 0.05 0.01 22 23 24 A A A Frequencies -- 994.1474 997.6799 1000.3421 Red. masses -- 3.1117 4.9083 2.1515 Frc consts -- 1.8120 2.8785 1.2685 IR Inten -- 52.1629 9.7808 3.2370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 -0.07 0.00 -0.02 -0.09 -0.08 -0.08 2 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 0.09 -0.08 0.08 3 1 0.18 0.05 -0.11 0.17 -0.01 -0.13 0.32 -0.07 0.27 4 1 -0.18 0.05 0.11 0.17 0.00 -0.14 -0.32 -0.07 -0.27 5 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 -0.04 0.05 0.05 6 1 -0.24 0.02 -0.08 0.08 -0.17 0.05 0.12 0.14 0.01 7 1 0.14 0.00 0.14 -0.02 0.11 0.01 -0.22 0.14 -0.17 8 6 0.00 -0.01 0.08 0.07 0.07 0.01 0.04 0.05 -0.05 9 1 0.25 0.02 0.08 0.06 0.17 0.05 -0.12 0.13 -0.01 10 1 -0.14 0.00 -0.14 -0.01 -0.11 0.02 0.22 0.14 0.17 11 6 -0.11 -0.05 0.00 -0.21 0.13 -0.11 -0.01 0.02 0.01 12 6 0.00 0.29 0.00 0.26 -0.01 0.20 0.00 0.07 0.00 13 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 0.02 0.02 -0.01 14 1 -0.40 0.00 0.00 -0.26 0.19 -0.13 -0.12 0.04 0.01 15 1 0.00 0.15 0.00 0.18 0.00 0.18 0.00 0.02 0.00 16 1 0.00 0.37 0.00 0.28 -0.01 0.25 0.00 0.11 0.00 17 1 0.39 0.00 0.00 -0.28 -0.19 -0.13 0.12 0.05 -0.01 18 8 -0.05 -0.11 -0.04 0.05 -0.14 0.00 -0.02 -0.03 -0.01 19 8 0.05 -0.11 0.04 0.05 0.15 -0.01 0.02 -0.04 0.01 20 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 0.06 0.01 0.12 21 1 0.11 0.04 -0.11 -0.07 0.04 0.01 -0.15 -0.17 0.26 22 6 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.06 0.01 -0.12 23 1 -0.11 0.04 0.11 -0.07 -0.05 0.00 0.15 -0.17 -0.26 25 26 27 A A A Frequencies -- 1032.5715 1047.0730 1051.9460 Red. masses -- 3.9050 2.6924 2.4081 Frc consts -- 2.4531 1.7392 1.5701 IR Inten -- 0.7552 7.0578 9.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.05 0.15 0.00 -0.02 0.03 0.04 0.12 2 6 0.10 0.21 0.05 0.15 0.00 -0.02 0.03 -0.04 0.12 3 1 0.26 0.22 0.15 0.15 0.00 -0.06 0.16 -0.04 0.12 4 1 -0.26 0.22 -0.14 0.14 0.00 -0.06 0.16 0.04 0.12 5 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.02 6 1 0.05 0.01 -0.04 -0.18 0.37 -0.12 -0.05 0.05 0.02 7 1 -0.24 0.00 -0.15 0.06 -0.06 0.00 -0.21 0.45 -0.08 8 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.02 9 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.05 -0.05 0.02 10 1 0.24 0.00 0.15 0.06 0.06 -0.01 -0.21 -0.45 -0.08 11 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 12 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 13 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 14 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 15 1 0.00 -0.07 0.00 0.13 0.00 0.07 -0.05 0.00 -0.01 16 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 17 1 -0.11 -0.28 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 18 8 -0.04 0.05 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 19 8 0.04 0.05 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 6 0.04 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 21 1 -0.06 -0.18 -0.02 0.13 0.02 -0.02 0.04 -0.25 0.10 22 6 -0.04 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 23 1 0.05 -0.18 0.02 0.13 -0.02 -0.02 0.04 0.25 0.10 28 29 30 A A A Frequencies -- 1105.8386 1109.2307 1136.2280 Red. masses -- 6.1630 1.7866 2.6210 Frc consts -- 4.4404 1.2952 1.9937 IR Inten -- 17.7810 0.0123 155.5691 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 -0.02 -0.01 0.11 0.03 0.00 0.00 2 6 -0.06 -0.01 0.02 0.02 -0.01 -0.11 0.03 0.00 0.00 3 1 -0.28 -0.01 0.13 0.16 -0.02 -0.45 -0.22 0.00 0.20 4 1 0.28 -0.01 -0.13 -0.16 -0.02 0.45 -0.22 0.00 0.20 5 6 0.00 -0.02 -0.02 -0.05 0.00 0.11 -0.01 0.00 -0.01 6 1 -0.05 -0.07 0.00 0.25 0.10 0.05 -0.03 0.02 -0.02 7 1 -0.01 0.06 0.03 -0.17 -0.13 -0.18 0.07 -0.14 0.03 8 6 0.00 -0.02 0.02 0.05 0.00 -0.11 -0.01 0.00 -0.01 9 1 0.05 -0.07 0.00 -0.25 0.10 -0.05 -0.03 -0.02 -0.02 10 1 0.01 0.06 -0.03 0.17 -0.13 0.18 0.07 0.14 0.03 11 6 0.35 0.03 0.17 0.00 -0.03 0.06 0.09 -0.05 0.02 12 6 0.00 0.20 0.00 0.00 0.03 0.00 0.07 0.00 0.23 13 6 -0.35 0.03 -0.17 0.00 -0.03 -0.06 0.09 0.05 0.02 14 1 0.22 0.26 0.08 0.00 -0.14 0.10 0.00 0.22 -0.09 15 1 0.00 -0.31 0.00 0.00 0.03 0.00 0.56 0.00 0.27 16 1 0.00 -0.10 0.00 0.00 -0.08 0.00 -0.10 0.00 -0.35 17 1 -0.22 0.26 -0.08 0.00 -0.14 -0.10 0.00 -0.22 -0.09 18 8 -0.17 -0.08 -0.10 -0.02 -0.01 -0.02 -0.10 -0.04 -0.10 19 8 0.17 -0.07 0.09 0.01 -0.01 0.02 -0.11 0.05 -0.10 20 6 -0.03 -0.01 0.03 0.01 0.04 -0.01 -0.01 0.00 0.00 21 1 0.03 0.02 0.00 -0.01 0.19 -0.11 0.02 0.04 -0.02 22 6 0.03 -0.01 -0.03 -0.01 0.04 0.01 -0.01 0.00 0.00 23 1 -0.03 0.02 0.00 0.01 0.19 0.11 0.02 -0.04 -0.03 31 32 33 A A A Frequencies -- 1147.7167 1169.8001 1190.7067 Red. masses -- 1.0389 1.3328 1.8373 Frc consts -- 0.8063 1.0746 1.5348 IR Inten -- 1.8319 12.8332 122.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.02 2 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.02 3 1 0.07 -0.01 0.30 -0.30 0.00 0.17 0.29 -0.01 -0.16 4 1 0.07 0.01 0.30 -0.30 0.00 0.17 0.29 0.01 -0.16 5 6 0.01 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.02 0.02 6 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.04 0.06 -0.01 7 1 -0.05 0.09 -0.03 0.16 -0.24 0.08 -0.12 0.18 -0.06 8 6 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 0.02 9 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.04 -0.06 -0.01 10 1 -0.05 -0.09 -0.03 0.16 0.24 0.08 -0.13 -0.18 -0.06 11 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 12 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.14 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 14 1 0.05 0.15 -0.07 -0.03 0.19 -0.10 -0.04 -0.36 0.18 15 1 -0.06 0.00 -0.02 -0.39 0.00 -0.12 -0.28 0.00 -0.05 16 1 0.02 0.00 0.05 0.26 0.00 0.44 0.23 0.00 0.33 17 1 0.05 -0.15 -0.07 -0.03 -0.19 -0.10 -0.03 0.36 0.18 18 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.10 -0.01 -0.04 19 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.10 0.01 -0.04 20 6 0.00 0.02 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 21 1 -0.02 0.49 -0.31 0.02 -0.10 0.06 -0.03 0.09 -0.04 22 6 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 23 1 -0.02 -0.49 -0.31 0.02 0.10 0.06 -0.03 -0.09 -0.04 34 35 36 A A A Frequencies -- 1205.4384 1216.8437 1254.3052 Red. masses -- 1.2521 1.0653 1.2581 Frc consts -- 1.0720 0.9294 1.1662 IR Inten -- 2.9928 0.1910 0.0906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 2 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 3 1 0.21 0.04 0.29 -0.01 0.00 0.04 -0.41 0.00 0.15 4 1 0.21 -0.04 0.29 0.01 0.00 -0.04 0.41 0.00 -0.15 5 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 6 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 -0.07 0.31 -0.08 7 1 0.10 -0.06 0.05 0.00 0.01 0.00 0.09 -0.38 0.01 8 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 9 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 0.07 0.31 0.08 10 1 0.10 0.06 0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 11 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 12 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 14 1 0.02 -0.01 0.01 0.01 0.09 -0.04 -0.10 0.16 -0.03 15 1 0.04 0.00 0.01 0.00 0.68 0.00 0.00 -0.01 0.00 16 1 -0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 0.02 0.00 17 1 0.02 0.01 0.01 -0.01 0.09 0.04 0.10 0.16 0.03 18 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 19 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 20 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.04 -0.23 0.14 0.00 -0.01 0.00 0.00 -0.03 0.01 22 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.04 0.23 0.14 0.00 -0.01 0.00 0.00 -0.03 -0.01 37 38 39 A A A Frequencies -- 1265.2024 1276.4950 1317.5392 Red. masses -- 1.6967 1.3504 1.3853 Frc consts -- 1.6002 1.2965 1.4168 IR Inten -- 1.7103 0.8611 0.3957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 2 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 3 1 -0.14 -0.06 -0.23 0.40 0.02 0.25 0.21 0.02 0.13 4 1 -0.14 0.06 -0.22 -0.40 0.02 -0.25 -0.21 0.02 -0.13 5 6 0.01 0.01 -0.04 0.05 -0.01 0.06 -0.02 0.03 -0.01 6 1 -0.15 0.10 -0.06 -0.17 0.41 -0.08 0.14 -0.18 0.06 7 1 0.26 -0.31 0.14 0.11 -0.19 0.02 0.02 -0.01 0.01 8 6 0.01 -0.01 -0.04 -0.05 -0.01 -0.06 0.02 0.03 0.01 9 1 -0.15 -0.10 -0.06 0.17 0.41 0.08 -0.14 -0.18 -0.06 10 1 0.26 0.31 0.14 -0.11 -0.19 -0.02 -0.02 -0.01 -0.01 11 6 0.05 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 12 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.05 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 14 1 -0.19 -0.23 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 15 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 16 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 17 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.55 0.20 18 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 21 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 22 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 23 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 40 41 42 A A A Frequencies -- 1334.6626 1348.0109 1350.7421 Red. masses -- 1.3332 1.2357 1.4632 Frc consts -- 1.3992 1.3230 1.5729 IR Inten -- 0.2601 1.9194 0.4031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.03 0.02 0.00 0.04 -0.02 -0.10 2 6 -0.01 -0.02 -0.01 -0.03 -0.02 0.00 -0.04 -0.02 0.10 3 1 0.09 -0.01 0.24 0.24 -0.01 0.12 0.18 -0.03 -0.44 4 1 -0.09 -0.01 -0.24 0.24 0.01 0.12 -0.18 -0.03 0.44 5 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.03 -0.02 6 1 0.20 -0.27 0.09 0.16 -0.16 0.07 -0.02 0.01 -0.01 7 1 0.21 -0.33 0.12 0.20 -0.21 0.12 0.20 -0.32 0.11 8 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.03 0.02 9 1 -0.20 -0.27 -0.08 0.16 0.16 0.07 0.02 0.01 0.01 10 1 -0.21 -0.33 -0.12 0.20 0.21 0.12 -0.19 -0.32 -0.11 11 6 0.00 0.03 -0.01 -0.03 0.02 0.01 0.05 -0.02 -0.03 12 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.03 0.01 -0.03 -0.02 0.01 -0.05 -0.02 0.03 14 1 0.10 -0.18 0.06 0.50 -0.10 0.01 -0.21 0.08 -0.05 15 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 16 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.15 0.00 17 1 -0.10 -0.18 -0.06 0.50 0.10 0.01 0.22 0.08 0.05 18 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 21 1 -0.01 0.25 -0.15 0.00 0.00 0.00 0.00 -0.12 0.12 22 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 23 1 0.01 0.25 0.15 0.00 0.00 0.00 0.00 -0.12 -0.12 43 44 45 A A A Frequencies -- 1360.9850 1368.0550 1406.9950 Red. masses -- 1.2707 1.4324 1.4881 Frc consts -- 1.3867 1.5795 1.7357 IR Inten -- 0.0259 2.4172 1.4080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 2 6 0.02 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 3 1 -0.01 -0.02 -0.12 0.40 0.00 -0.13 0.01 0.03 -0.41 4 1 0.01 -0.02 0.12 0.40 0.00 -0.13 0.01 -0.03 -0.41 5 6 -0.02 0.01 -0.01 0.00 0.05 -0.01 0.01 -0.05 -0.01 6 1 0.04 -0.03 0.01 0.07 -0.09 0.04 -0.16 0.20 -0.09 7 1 0.06 -0.09 0.04 0.15 -0.16 0.08 -0.02 0.07 0.02 8 6 0.02 0.02 0.01 0.00 -0.05 -0.01 0.01 0.05 -0.01 9 1 -0.04 -0.03 -0.01 0.07 0.09 0.04 -0.16 -0.20 -0.09 10 1 -0.06 -0.09 -0.04 0.15 0.16 0.08 -0.02 -0.07 0.02 11 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 14 1 0.54 -0.02 -0.02 -0.34 0.30 -0.16 0.41 0.18 -0.14 15 1 0.00 0.17 0.00 0.00 0.00 0.00 0.03 0.00 0.01 16 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 17 1 -0.54 -0.02 0.02 -0.34 -0.30 -0.16 0.41 -0.18 -0.14 18 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 19 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.03 21 1 0.02 -0.31 0.18 -0.01 0.02 -0.01 0.00 0.02 -0.05 22 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.03 23 1 -0.02 -0.31 -0.18 -0.01 -0.02 -0.01 0.00 -0.02 -0.05 46 47 48 A A A Frequencies -- 1421.5544 1448.2807 1501.6444 Red. masses -- 1.6465 1.2823 1.0791 Frc consts -- 1.9604 1.5848 1.4336 IR Inten -- 0.7031 9.9251 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 2 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 3 1 -0.01 0.04 -0.22 0.04 0.00 -0.01 -0.01 0.01 -0.01 4 1 0.01 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 6 1 -0.07 0.19 -0.07 -0.01 -0.02 0.01 -0.43 -0.23 0.13 7 1 0.00 0.06 0.05 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 8 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 9 1 0.07 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.23 -0.13 10 1 0.00 0.06 -0.05 0.02 0.00 0.03 0.13 -0.24 0.41 11 6 -0.04 -0.03 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 13 6 0.04 -0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 14 1 0.34 0.17 -0.10 -0.20 0.08 -0.01 0.05 0.02 -0.01 15 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 16 1 0.00 0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 17 1 -0.34 0.17 0.10 0.20 0.08 0.01 -0.05 0.02 0.01 18 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 19 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 20 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 -0.01 0.40 -0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 22 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 0.01 0.40 0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 49 50 51 A A A Frequencies -- 1520.8497 1565.2989 1690.8143 Red. masses -- 1.0949 1.0959 5.7654 Frc consts -- 1.4920 1.5820 9.7112 IR Inten -- 3.4657 3.7221 1.2431 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 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 4 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 5 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 6 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 7 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.02 0.00 -0.05 8 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 10 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.02 0.00 -0.05 11 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 14 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.02 15 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 16 1 0.00 0.00 -0.01 0.15 0.00 0.69 0.01 0.00 0.04 17 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.02 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 -0.06 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 -0.06 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 52 53 54 A A A Frequencies -- 3002.3955 3037.2039 3042.6416 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6367 5.8965 5.8264 IR Inten -- 106.8567 3.0435 31.0157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 4 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.04 6 1 0.00 0.00 0.00 -0.01 -0.07 -0.20 0.03 0.21 0.58 7 1 0.00 0.00 0.00 -0.06 -0.02 0.04 0.20 0.08 -0.14 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.04 9 1 0.00 0.00 0.00 0.01 -0.07 0.20 -0.03 0.21 -0.58 10 1 0.00 0.00 0.00 0.06 -0.02 -0.04 -0.20 0.08 0.14 11 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.02 12 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 -0.01 0.02 14 1 0.00 0.01 0.03 0.05 0.25 0.62 0.02 0.08 0.21 15 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.35 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.03 -0.05 0.25 -0.61 -0.01 0.08 -0.20 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 55 56 57 A A A Frequencies -- 3050.9355 3056.5918 3062.4894 Red. masses -- 1.0821 1.0726 1.1028 Frc consts -- 5.9344 5.9041 6.0942 IR Inten -- 8.5254 96.5406 87.3922 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 4 1 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 5 6 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.00 0.00 0.01 6 1 -0.01 -0.12 -0.32 0.02 0.18 0.49 0.00 -0.04 -0.10 7 1 -0.11 -0.05 0.08 0.21 0.09 -0.14 -0.05 -0.02 0.03 8 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.00 0.00 0.01 9 1 -0.01 0.12 -0.32 0.02 -0.18 0.49 0.00 0.04 -0.10 10 1 -0.11 0.05 0.08 0.21 -0.09 -0.15 -0.05 0.02 0.03 11 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 12 6 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.07 0.00 0.05 13 6 0.00 0.02 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.02 14 1 0.04 0.22 0.53 0.02 0.11 0.27 -0.02 -0.09 -0.22 15 1 0.01 0.00 -0.11 0.01 0.00 -0.13 0.02 0.00 -0.30 16 1 0.18 0.00 -0.05 0.28 0.00 -0.08 0.83 0.00 -0.23 17 1 0.04 -0.22 0.54 0.02 -0.11 0.27 -0.02 0.09 -0.22 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3092.7579 3096.5679 3097.9195 Red. masses -- 1.0975 1.0890 1.0885 Frc consts -- 6.1850 6.1521 6.1549 IR Inten -- 7.5596 59.0633 7.8258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 1 -0.01 0.37 -0.01 -0.01 0.61 -0.02 0.01 -0.67 0.02 4 1 0.01 0.36 0.01 0.01 0.58 0.02 0.01 0.70 0.02 5 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 6 1 0.02 0.09 0.22 -0.01 -0.03 -0.08 -0.01 -0.04 -0.11 7 1 -0.43 -0.19 0.27 0.28 0.12 -0.18 0.02 0.01 -0.02 8 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 9 1 -0.02 0.09 -0.23 0.01 -0.04 0.09 -0.01 0.04 -0.11 10 1 0.44 -0.19 -0.28 -0.29 0.13 0.18 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.01 0.03 0.00 0.01 0.04 0.00 -0.04 -0.09 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 17 1 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.04 -0.09 18 8 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 1 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.02 -0.03 61 62 63 A A A Frequencies -- 3112.1461 3183.3662 3205.7813 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2832 6.4830 6.6746 IR Inten -- 43.5900 6.2479 24.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.50 -0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 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 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 0.03 0.05 0.00 -0.04 -0.05 21 1 0.00 0.00 0.00 -0.04 -0.40 -0.58 0.04 0.39 0.58 22 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 23 1 0.00 0.00 0.00 0.04 -0.39 0.58 0.04 -0.40 0.58 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.190421552.269741703.13011 X 0.99968 -0.00001 0.02533 Y 0.00001 1.00000 -0.00001 Z -0.02533 0.00001 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09796 0.05580 0.05086 Rotational constants (GHZ): 2.04112 1.16265 1.05966 Zero-point vibrational energy 523373.9 (Joules/Mol) 125.08937 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.44 261.25 318.37 321.64 490.30 (Kelvin) 502.62 587.23 694.77 816.75 921.93 938.47 1056.50 1069.85 1134.82 1167.49 1196.24 1233.75 1241.56 1313.42 1376.78 1401.18 1430.35 1435.44 1439.27 1485.64 1506.50 1513.51 1591.05 1595.93 1634.78 1651.31 1683.08 1713.16 1734.35 1750.76 1804.66 1820.34 1836.59 1895.64 1920.28 1939.48 1943.41 1958.15 1968.32 2024.35 2045.30 2083.75 2160.53 2188.16 2252.11 2432.70 4319.77 4369.85 4377.68 4389.61 4397.75 4406.23 4449.78 4455.27 4457.21 4477.68 4580.15 4612.40 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207489 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166361 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395004 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.929 88.550 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.968 18.345 Vibration 1 0.600 1.962 3.851 Vibration 2 0.630 1.865 2.312 Vibration 3 0.648 1.809 1.949 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.301745D-76 -76.520360 -176.194641 Total V=0 0.148141D+16 15.170676 34.931772 Vib (Bot) 0.747883D-90 -90.126166 -207.523167 Vib (Bot) 1 0.252239D+01 0.401812 0.925206 Vib (Bot) 2 0.110555D+01 0.043579 0.100344 Vib (Bot) 3 0.893420D+00 -0.048944 -0.112699 Vib (Bot) 4 0.883511D+00 -0.053788 -0.123851 Vib (Bot) 5 0.544617D+00 -0.263909 -0.607673 Vib (Bot) 6 0.528361D+00 -0.277069 -0.637975 Vib (Bot) 7 0.434083D+00 -0.362427 -0.834519 Vib (Bot) 8 0.345487D+00 -0.461569 -1.062801 Vib (Bot) 9 0.271740D+00 -0.565847 -1.302911 Vib (V=0) 0.367172D+02 1.564870 3.603246 Vib (V=0) 1 0.307147D+01 0.487346 1.122155 Vib (V=0) 2 0.171336D+01 0.233849 0.538456 Vib (V=0) 3 0.152382D+01 0.182932 0.421218 Vib (V=0) 4 0.151518D+01 0.180464 0.415535 Vib (V=0) 5 0.123933D+01 0.093187 0.214570 Vib (V=0) 6 0.122744D+01 0.088999 0.204929 Vib (V=0) 7 0.116214D+01 0.065258 0.150262 Vib (V=0) 8 0.110775D+01 0.044442 0.102332 Vib (V=0) 9 0.106907D+01 0.029007 0.066791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547302D+06 5.738227 13.212756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004373 0.000017331 -0.000045953 2 6 0.000021633 -0.000000979 0.000038466 3 1 0.000010790 0.000001783 -0.000004121 4 1 -0.000013681 -0.000003506 0.000005250 5 6 -0.000017726 0.000002026 -0.000003565 6 1 0.000002075 0.000008095 0.000003313 7 1 0.000002441 0.000007523 0.000002718 8 6 -0.000002270 -0.000023852 0.000016881 9 1 -0.000000160 -0.000000347 0.000000093 10 1 -0.000002218 0.000003482 -0.000004649 11 6 -0.000082616 0.000004894 -0.000029095 12 6 -0.000013383 0.000038323 0.000003249 13 6 0.000087226 0.000012669 0.000020866 14 1 0.000007097 0.000002429 0.000003384 15 1 0.000000871 0.000000083 -0.000001697 16 1 -0.000001416 -0.000002249 -0.000000457 17 1 -0.000000602 0.000000659 -0.000004418 18 8 0.000036357 -0.000034727 -0.000006415 19 8 -0.000030426 -0.000028265 0.000004063 20 6 0.000003930 -0.000005854 0.000038510 21 1 0.000002875 -0.000001484 -0.000005586 22 6 -0.000001899 -0.000000496 -0.000032734 23 1 -0.000004524 0.000002463 0.000001896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087226 RMS 0.000021117 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 --- 0.00122 0.00300 0.00389 0.00802 0.01015 Eigenvalues --- 0.01880 0.02222 0.03789 0.04241 0.04242 Eigenvalues --- 0.04506 0.04674 0.04721 0.04928 0.04972 Eigenvalues --- 0.04989 0.05588 0.05638 0.05837 0.06224 Eigenvalues --- 0.07005 0.07722 0.07895 0.09186 0.10173 Eigenvalues --- 0.10547 0.12628 0.12860 0.13884 0.14488 Eigenvalues --- 0.15669 0.15671 0.16553 0.17292 0.19677 Eigenvalues --- 0.21762 0.24006 0.25823 0.28393 0.35435 Eigenvalues --- 0.36695 0.37678 0.42778 0.49942 0.50273 Eigenvalues --- 0.53501 0.54069 0.59164 0.60784 0.63669 Eigenvalues --- 0.71101 0.74040 0.75615 0.77681 0.80865 Eigenvalues --- 0.82742 0.85325 0.88073 0.89927 0.91411 Eigenvalues --- 0.91535 0.94712 1.43179 Angle between quadratic step and forces= 72.89 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000016 0.000003 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.38146 0.00000 0.00000 0.00009 0.00010 1.38156 Y1 -2.44597 0.00002 0.00000 0.00001 -0.00001 -2.44597 Z1 0.20437 -0.00005 0.00000 -0.00010 -0.00009 0.20428 X2 1.38185 0.00002 0.00000 -0.00006 -0.00007 1.38178 Y2 2.44593 0.00000 0.00000 -0.00004 -0.00005 2.44588 Z2 0.20313 0.00004 0.00000 0.00013 0.00013 0.20326 X3 1.34602 0.00001 0.00000 0.00019 0.00017 1.34619 Y3 4.51055 0.00000 0.00000 -0.00003 -0.00004 4.51050 Z3 0.26721 0.00000 0.00000 0.00013 0.00014 0.26735 X4 1.34602 -0.00001 0.00000 -0.00026 -0.00024 1.34578 Y4 -4.51055 0.00000 0.00000 0.00000 -0.00001 -4.51057 Z4 0.26930 0.00001 0.00000 -0.00008 -0.00008 0.26923 X5 3.84499 -0.00002 0.00000 -0.00011 -0.00011 3.84488 Y5 1.46946 0.00000 0.00000 0.00000 0.00000 1.46946 Z5 -1.07642 0.00000 0.00000 0.00007 0.00007 -1.07635 X6 3.96069 0.00000 0.00000 -0.00008 -0.00009 3.96061 Y6 2.20595 0.00001 0.00000 0.00024 0.00024 2.20619 Z6 -3.00987 0.00000 0.00000 0.00016 0.00016 -3.00971 X7 5.48162 0.00000 0.00000 -0.00014 -0.00015 5.48147 Y7 2.20943 0.00001 0.00000 0.00006 0.00006 2.20949 Z7 -0.05567 0.00000 0.00000 0.00013 0.00013 -0.05554 X8 3.84471 0.00000 0.00000 0.00003 0.00004 3.84474 Y8 -1.47025 -0.00002 0.00000 -0.00006 -0.00006 -1.47031 Z8 -1.07566 0.00002 0.00000 -0.00008 -0.00007 -1.07574 X9 3.96045 0.00000 0.00000 -0.00005 -0.00004 3.96042 Y9 -2.20793 0.00000 0.00000 0.00007 0.00007 -2.20786 Z9 -3.00866 0.00000 0.00000 -0.00013 -0.00013 -3.00879 X10 5.48114 0.00000 0.00000 0.00012 0.00013 5.48127 Y10 -2.21005 0.00000 0.00000 -0.00001 -0.00001 -2.21006 Z10 -0.05437 0.00000 0.00000 -0.00024 -0.00023 -0.05461 X11 -0.83122 -0.00008 0.00000 -0.00014 -0.00015 -0.83136 Y11 1.46759 0.00000 0.00000 0.00002 0.00000 1.46759 Z11 -1.44467 -0.00003 0.00000 -0.00012 -0.00012 -1.44479 X12 -4.42841 -0.00001 0.00000 -0.00006 -0.00005 -4.42847 Y12 0.00012 0.00004 0.00000 0.00020 0.00016 0.00029 Z12 0.53643 0.00000 0.00000 -0.00003 -0.00003 0.53640 X13 -0.83168 0.00009 0.00000 0.00017 0.00018 -0.83150 Y13 -1.46820 0.00001 0.00000 0.00005 0.00003 -1.46817 Z13 -1.44430 0.00002 0.00000 0.00012 0.00013 -1.44418 X14 -0.65432 0.00001 0.00000 0.00022 0.00021 -0.65410 Y14 2.24132 0.00000 0.00000 0.00000 -0.00002 2.24130 Z14 -3.35954 0.00000 0.00000 -0.00008 -0.00008 -3.35962 X15 -4.22995 0.00000 0.00000 -0.00009 -0.00009 -4.23004 Y15 0.00014 0.00000 0.00000 0.00060 0.00057 0.00071 Z15 2.60571 0.00000 0.00000 -0.00003 -0.00003 2.60568 X16 -6.43500 0.00000 0.00000 -0.00005 -0.00004 -6.43504 Y16 0.00032 0.00000 0.00000 -0.00001 -0.00005 0.00027 Z16 0.01606 0.00000 0.00000 -0.00009 -0.00008 0.01598 X17 -0.65423 0.00000 0.00000 -0.00008 -0.00007 -0.65430 Y17 -2.24264 0.00000 0.00000 -0.00003 -0.00005 -2.24269 Z17 -3.35881 0.00000 0.00000 0.00012 0.00012 -3.35869 X18 -3.26279 0.00004 0.00000 -0.00008 -0.00008 -3.26287 Y18 2.16159 -0.00003 0.00000 -0.00007 -0.00010 2.16149 Z18 -0.51684 -0.00001 0.00000 -0.00043 -0.00043 -0.51727 X19 -3.26318 -0.00003 0.00000 0.00010 0.00011 -3.26307 Y19 -2.16139 -0.00003 0.00000 -0.00005 -0.00008 -2.16146 Z19 -0.51680 0.00000 0.00000 0.00042 0.00043 -0.51637 X20 1.19163 0.00000 0.00000 0.00019 0.00020 1.19183 Y20 -1.26409 -0.00001 0.00000 -0.00013 -0.00014 -1.26423 Z20 2.79650 0.00004 0.00000 0.00006 0.00006 2.79657 X21 1.06606 0.00000 0.00000 0.00040 0.00041 1.06648 Y21 -2.41139 0.00000 0.00000 -0.00024 -0.00026 -2.41164 Z21 4.49317 -0.00001 0.00000 -0.00003 -0.00002 4.49315 X22 1.19204 0.00000 0.00000 -0.00009 -0.00009 1.19195 Y22 1.26536 0.00000 0.00000 -0.00012 -0.00013 1.26523 Z22 2.79603 -0.00003 0.00000 0.00001 0.00001 2.79604 X23 1.06698 0.00000 0.00000 -0.00028 -0.00028 1.06670 Y23 2.41351 0.00000 0.00000 -0.00013 -0.00014 2.41336 Z23 4.49212 0.00000 0.00000 0.00002 0.00002 4.49214 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.449632D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d,p)|C9H12O2|XY3513|2 5-Jan-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.731036,-1.294351,0.108148|C,0. 731244,1.294331,0.107491|H,0.712283,2.386878,0.141403|H,0.712285,-2.38 6882,0.14251|C,2.03468,0.777605,-0.569618|H,2.095909,1.16734,-1.592755 |H,2.900751,1.169178,-0.029459|C,2.034532,-0.778024,-0.569216|H,2.0957 82,-1.168386,-1.592112|H,2.900494,-1.169507,-0.028773|C,-0.439861,0.77 6615,-0.764487|C,-2.343414,0.000065,0.283865|C,-0.440104,-0.776937,-0. 764292|H,-0.346249,1.186053,-1.777793|H,-2.238391,0.000073,1.378882|H, -3.405253,0.000168,0.0085|H,-0.346205,-1.186754,-1.777406|O,-1.726593, 1.143862,-0.273498|O,-1.726798,-1.143756,-0.273477|C,0.630583,-0.66892 8,1.479845|H,0.564137,-1.276052,2.377682|C,0.630798,0.669602,1.479595| H,0.564622,1.277172,2.377129||Version=EM64W-G09RevD.01|State=1-A|HF=-5 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:37:32 2018.