Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1152. 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 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\Endo\TS_HF_IRC_END O_Reactants_Freq.chk Default route: MaxDisk=10GB ---------------------------------- # freq rhf/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=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ----------------------------- TS_HF_IRC_ENDO_Reactants_Freq ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.84587 1.19513 -0.82888 C 1.16661 0.16705 -1.31081 C 1.4292 -1.20186 -0.82434 C 2.11889 -1.40286 0.28687 C -1.57384 -0.70759 1.33757 C -1.86631 -1.07028 -0.08435 O -2.01021 0.13254 -0.76756 C -1.81833 1.20339 0.10044 C -1.54595 0.60346 1.44406 C 2.94509 0.98207 0.1972 C 2.63112 -0.22827 1.10281 H 1.67377 2.19036 -1.19176 H 0.41477 0.30004 -2.06307 H 1.03056 -2.02295 -1.38783 H 2.29765 -2.39461 0.65667 H -1.41746 -1.44615 2.08811 O -1.97473 -2.1313 -0.60429 O -1.88649 2.33781 -0.23919 H -1.36389 1.20329 2.30469 H 3.07693 1.87061 0.80273 H 3.88028 0.80435 -0.3302 H 1.86804 0.05298 1.82721 H 3.51665 -0.51171 1.65854 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 1.845871 1.195133 -0.828884 2 6 0 1.166615 0.167051 -1.310812 3 6 0 1.429202 -1.201860 -0.824340 4 6 0 2.118890 -1.402863 0.286865 5 6 0 -1.573844 -0.707589 1.337567 6 6 0 -1.866305 -1.070279 -0.084355 7 8 0 -2.010207 0.132536 -0.767557 8 6 0 -1.818326 1.203393 0.100436 9 6 0 -1.545948 0.603459 1.444058 10 6 0 2.945085 0.982074 0.197197 11 6 0 2.631121 -0.228274 1.102806 12 1 0 1.673771 2.190356 -1.191761 13 1 0 0.414770 0.300035 -2.063071 14 1 0 1.030557 -2.022953 -1.387826 15 1 0 2.297650 -2.394612 0.656674 16 1 0 -1.417463 -1.446153 2.088111 17 8 0 -1.974733 -2.131300 -0.604295 18 8 0 -1.886493 2.337807 -0.239190 19 1 0 -1.363890 1.203286 2.304691 20 1 0 3.076932 1.870605 0.802733 21 1 0 3.880282 0.804351 -0.330199 22 1 0 1.868036 0.052976 1.827211 23 1 0 3.516654 -0.511706 1.658541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323102 0.000000 3 C 2.432943 1.476322 0.000000 4 C 2.840602 2.433934 1.323196 0.000000 5 C 4.473065 3.910118 3.733153 3.901752 0.000000 6 C 4.412105 3.497683 3.380127 4.016241 1.496308 7 O 4.000277 3.223122 3.689631 4.529757 2.308196 8 C 3.780218 3.460563 4.145708 4.725357 2.289566 9 C 4.125625 3.890727 4.154073 4.335373 1.315661 10 C 1.518719 2.470084 2.847983 2.525582 4.957431 11 C 2.524704 2.850722 2.471108 1.519145 4.238701 12 H 1.073204 2.089293 3.420811 3.910971 5.034142 13 H 2.091045 1.071843 2.195272 3.365425 4.066231 14 H 3.366487 2.195577 1.072673 2.091309 3.992600 15 H 3.911171 3.422333 2.090517 1.073443 4.277631 16 H 5.112202 4.564271 4.079897 3.968899 1.064542 17 O 5.070761 3.955964 3.535400 4.252356 2.441002 18 O 3.947655 3.896411 4.885231 5.505673 3.443595 19 H 4.485747 4.533112 4.834969 4.795142 2.151941 20 H 2.152661 3.319411 3.847392 3.449574 5.344423 21 H 2.130780 2.954953 3.205753 2.890513 5.900415 22 H 2.891341 3.217483 2.966128 2.134259 3.558757 23 H 3.448492 3.847136 3.316393 2.151604 5.104367 6 7 8 9 10 6 C 0.000000 7 O 1.390769 0.000000 8 C 2.281673 1.391748 0.000000 9 C 2.289120 2.308364 1.496473 0.000000 10 C 5.238406 5.119315 4.769532 4.676258 0.000000 11 C 4.727067 5.017008 4.780376 4.272719 1.543905 12 H 4.938647 4.241022 3.852092 4.453355 2.237274 13 H 3.316080 2.754438 3.237829 4.029446 3.460706 14 H 3.316389 3.778507 4.554159 4.642842 3.899731 15 H 4.431873 5.193510 5.495116 4.937777 3.468760 16 H 2.249966 3.316391 3.336411 2.152259 5.338883 17 O 1.186533 2.269993 3.411932 3.443619 5.877082 18 O 3.411662 2.271056 1.186123 2.440750 5.037121 19 H 3.336024 3.317068 2.250612 1.064719 4.801847 20 H 5.819907 5.600508 4.990185 4.836112 1.083303 21 H 6.049623 5.944786 5.728771 5.712470 1.088267 22 H 4.342936 4.666897 4.230186 3.479242 2.163377 23 H 5.685590 6.070189 5.816465 5.188403 2.166470 11 12 13 14 15 11 C 0.000000 12 H 3.468621 0.000000 13 H 3.900526 2.432607 0.000000 14 H 3.462070 4.266631 2.496282 0.000000 15 H 2.236796 4.982757 4.266541 2.433852 0.000000 16 H 4.341093 5.791156 4.861951 4.290413 4.092756 17 O 5.267788 5.686247 3.707984 3.107640 4.462357 18 O 5.366056 3.688443 3.574195 5.370733 6.380079 19 H 4.410669 4.735702 4.801754 5.456801 5.391447 20 H 2.166584 2.459494 4.215048 4.913858 4.338282 21 H 2.163382 2.744448 3.907295 4.151284 3.702973 22 H 1.089110 3.704095 4.160206 3.917565 2.746891 23 H 1.083210 4.338385 4.912332 4.212469 2.456632 16 17 18 19 20 16 H 0.000000 17 O 2.833554 0.000000 18 O 4.467065 4.484864 0.000000 19 H 2.658816 4.467078 2.834005 0.000000 20 H 5.731725 6.596537 5.093080 4.735198 0.000000 21 H 6.243324 6.555484 5.967869 5.882443 1.750944 22 H 3.620769 5.044815 4.856640 3.463603 2.411381 23 H 5.040162 6.156203 6.396491 5.213292 2.569274 21 22 23 21 H 0.000000 22 H 3.044358 0.000000 23 H 2.412326 1.750787 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 1.845871 1.195133 -0.828884 2 6 0 1.166615 0.167051 -1.310812 3 6 0 1.429202 -1.201860 -0.824340 4 6 0 2.118890 -1.402863 0.286865 5 6 0 -1.573844 -0.707589 1.337567 6 6 0 -1.866305 -1.070279 -0.084355 7 8 0 -2.010207 0.132536 -0.767557 8 6 0 -1.818326 1.203393 0.100436 9 6 0 -1.545948 0.603459 1.444058 10 6 0 2.945085 0.982074 0.197197 11 6 0 2.631121 -0.228274 1.102806 12 1 0 1.673771 2.190356 -1.191761 13 1 0 0.414770 0.300035 -2.063071 14 1 0 1.030557 -2.022953 -1.387826 15 1 0 2.297650 -2.394612 0.656674 16 1 0 -1.417463 -1.446153 2.088111 17 8 0 -1.974733 -2.131300 -0.604295 18 8 0 -1.886493 2.337807 -0.239190 19 1 0 -1.363890 1.203286 2.304691 20 1 0 3.076932 1.870605 0.802733 21 1 0 3.880282 0.804351 -0.330199 22 1 0 1.868036 0.052976 1.827211 23 1 0 3.516654 -0.511706 1.658541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1594975 0.6017029 0.5080890 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 761.3592597369 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=46075041. 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. SCF Done: E(RHF) = -605.651503005 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0023 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.25D+01 3.57D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 3.16D+00 3.43D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.94D-01 2.29D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.34D-02 6.01D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.01D-02 2.23D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.49D-04 4.72D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 4.94D-05 2.03D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 2.93D-06 5.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 2.47D-07 1.19D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 8.26D-09 1.63D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 3.60D-10 3.84D-06. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 3.18D-11 1.21D-06. 3 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.07D-12 2.82D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 39 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.67D+00 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=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 8.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-02 5.08D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.89D-04 3.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-06 3.32D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-08 2.68D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-10 2.15D-06. 51 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-12 2.04D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.25D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 462 with 72 vectors. Isotropic polarizability for W= 0.000000 86.50 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) (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 -- -20.54357 -20.50046 -20.50001 -11.37558 -11.37467 Alpha occ. eigenvalues -- -11.25262 -11.25205 -11.17640 -11.17592 -11.17434 Alpha occ. eigenvalues -- -11.17329 -11.17120 -11.16825 -1.52749 -1.46594 Alpha occ. eigenvalues -- -1.41453 -1.15922 -1.13822 -1.01848 -1.01186 Alpha occ. eigenvalues -- -0.95511 -0.85673 -0.85640 -0.82697 -0.80560 Alpha occ. eigenvalues -- -0.72973 -0.70329 -0.69278 -0.68080 -0.67790 Alpha occ. eigenvalues -- -0.66769 -0.63852 -0.61711 -0.60084 -0.59199 Alpha occ. eigenvalues -- -0.58843 -0.57745 -0.54770 -0.52153 -0.49465 Alpha occ. eigenvalues -- -0.49409 -0.47563 -0.46095 -0.45222 -0.44144 Alpha occ. eigenvalues -- -0.42875 -0.30994 Alpha virt. eigenvalues -- 0.03325 0.12692 0.21806 0.24730 0.25883 Alpha virt. eigenvalues -- 0.26413 0.26744 0.30355 0.31034 0.32257 Alpha virt. eigenvalues -- 0.33071 0.33963 0.35192 0.35978 0.37897 Alpha virt. eigenvalues -- 0.38667 0.39722 0.41546 0.42277 0.43749 Alpha virt. eigenvalues -- 0.46278 0.53965 0.54364 0.55528 0.65008 Alpha virt. eigenvalues -- 0.65304 0.68791 0.72994 0.82603 0.86181 Alpha virt. eigenvalues -- 0.87604 0.90826 0.93405 0.94481 0.96699 Alpha virt. eigenvalues -- 0.97369 0.98744 0.99894 1.01763 1.02859 Alpha virt. eigenvalues -- 1.05273 1.06714 1.06859 1.07948 1.09332 Alpha virt. eigenvalues -- 1.11520 1.12888 1.14468 1.16428 1.19269 Alpha virt. eigenvalues -- 1.20264 1.24868 1.25332 1.28081 1.29949 Alpha virt. eigenvalues -- 1.31355 1.32537 1.33209 1.36699 1.37513 Alpha virt. eigenvalues -- 1.41379 1.43174 1.43537 1.44448 1.50595 Alpha virt. eigenvalues -- 1.56001 1.57735 1.66486 1.70085 1.73210 Alpha virt. eigenvalues -- 1.77077 1.78958 1.82437 1.85984 1.88043 Alpha virt. eigenvalues -- 1.88743 1.91248 1.96280 1.98271 2.00209 Alpha virt. eigenvalues -- 2.06389 2.11439 2.24125 2.26694 2.31449 Alpha virt. eigenvalues -- 2.50636 2.60277 3.51545 3.77530 3.91981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309388 0.528591 -0.104026 -0.001823 -0.000175 0.000025 2 C 0.528591 5.278663 0.336306 -0.103548 -0.000666 -0.000427 3 C -0.104026 0.336306 5.264441 0.528407 0.000898 0.000185 4 C -0.001823 -0.103548 0.528407 5.310761 0.000810 0.000077 5 C -0.000175 -0.000666 0.000898 0.000810 5.830028 0.167673 6 C 0.000025 -0.000427 0.000185 0.000077 0.167673 4.350551 7 O -0.000160 -0.000197 -0.000439 0.000005 -0.101952 0.192526 8 C 0.001129 0.000535 0.000150 -0.000014 -0.076257 -0.085084 9 C 0.000289 0.000268 -0.000475 -0.000273 0.191692 -0.076216 10 C 0.280238 -0.099193 0.002697 -0.081380 -0.000001 -0.000001 11 C -0.082199 0.002373 -0.096904 0.279378 -0.000290 -0.000010 12 H 0.403584 -0.039714 0.002651 -0.000184 -0.000002 0.000000 13 H -0.033286 0.394769 -0.030088 0.001834 0.000034 -0.000029 14 H 0.001780 -0.029951 0.397765 -0.034582 -0.000001 0.000523 15 H -0.000185 0.002676 -0.040303 0.404773 -0.000008 0.000004 16 H -0.000001 -0.000004 0.000064 0.000093 0.380332 -0.018901 17 O 0.000000 -0.000165 -0.000445 -0.000049 -0.079022 0.566463 18 O -0.000072 -0.000293 0.000005 0.000000 0.004517 -0.001381 19 H 0.000018 0.000014 -0.000003 -0.000007 -0.022006 0.002264 20 H -0.043951 0.003769 -0.000467 0.004011 0.000000 0.000000 21 H -0.053636 -0.001144 0.001969 0.003463 0.000000 0.000000 22 H 0.003569 0.002092 -0.001228 -0.055837 0.000527 0.000005 23 H 0.003979 -0.000464 0.003696 -0.043522 0.000004 0.000000 7 8 9 10 11 12 1 C -0.000160 0.001129 0.000289 0.280238 -0.082199 0.403584 2 C -0.000197 0.000535 0.000268 -0.099193 0.002373 -0.039714 3 C -0.000439 0.000150 -0.000475 0.002697 -0.096904 0.002651 4 C 0.000005 -0.000014 -0.000273 -0.081380 0.279378 -0.000184 5 C -0.101952 -0.076257 0.191692 -0.000001 -0.000290 -0.000002 6 C 0.192526 -0.085084 -0.076216 -0.000001 -0.000010 0.000000 7 O 8.614424 0.190467 -0.101933 0.000000 0.000000 -0.000005 8 C 0.190467 4.348936 0.168465 -0.000010 0.000002 0.000093 9 C -0.101933 0.168465 5.838491 -0.000022 -0.000160 -0.000005 10 C 0.000000 -0.000010 -0.000022 5.417642 0.269604 -0.030839 11 C 0.000000 0.000002 -0.000160 0.269604 5.421101 0.001973 12 H -0.000005 0.000093 -0.000005 -0.030839 0.001973 0.427237 13 H 0.003375 -0.000024 0.000075 0.001947 0.000103 -0.001727 14 H -0.000061 0.000003 -0.000016 0.000107 0.002007 -0.000033 15 H 0.000000 0.000000 -0.000001 0.001982 -0.031878 0.000001 16 H 0.001086 0.002233 -0.021940 0.000000 -0.000001 0.000000 17 O -0.043582 -0.001345 0.004500 0.000000 0.000000 0.000000 18 O -0.043191 0.568495 -0.079132 0.000001 0.000000 0.000063 19 H 0.001087 -0.018988 0.380557 -0.000002 0.000006 0.000000 20 H 0.000000 -0.000001 0.000000 0.391886 -0.040477 -0.002184 21 H 0.000000 0.000000 0.000000 0.380934 -0.045845 0.000685 22 H -0.000001 -0.000006 0.001208 -0.047406 0.377955 -0.000029 23 H 0.000000 0.000000 0.000001 -0.039559 0.392194 -0.000018 13 14 15 16 17 18 1 C -0.033286 0.001780 -0.000185 -0.000001 0.000000 -0.000072 2 C 0.394769 -0.029951 0.002676 -0.000004 -0.000165 -0.000293 3 C -0.030088 0.397765 -0.040303 0.000064 -0.000445 0.000005 4 C 0.001834 -0.034582 0.404773 0.000093 -0.000049 0.000000 5 C 0.000034 -0.000001 -0.000008 0.380332 -0.079022 0.004517 6 C -0.000029 0.000523 0.000004 -0.018901 0.566463 -0.001381 7 O 0.003375 -0.000061 0.000000 0.001086 -0.043582 -0.043191 8 C -0.000024 0.000003 0.000000 0.002233 -0.001345 0.568495 9 C 0.000075 -0.000016 -0.000001 -0.021940 0.004500 -0.079132 10 C 0.001947 0.000107 0.001982 0.000000 0.000000 0.000001 11 C 0.000103 0.002007 -0.031878 -0.000001 0.000000 0.000000 12 H -0.001727 -0.000033 0.000001 0.000000 0.000000 0.000063 13 H 0.406346 -0.000528 -0.000033 -0.000001 -0.000031 -0.000041 14 H -0.000528 0.414900 -0.001779 0.000004 0.001003 0.000000 15 H -0.000033 -0.001779 0.437572 0.000003 0.000000 0.000000 16 H -0.000001 0.000004 0.000003 0.350102 -0.001727 -0.000002 17 O -0.000031 0.001003 0.000000 -0.001727 8.108549 -0.000001 18 O -0.000041 0.000000 0.000000 -0.000002 -0.000001 8.104108 19 H -0.000001 0.000000 0.000000 0.000124 -0.000002 -0.001713 20 H -0.000022 0.000000 -0.000019 0.000000 0.000000 0.000000 21 H -0.000054 -0.000004 -0.000020 0.000000 0.000000 0.000000 22 H -0.000009 -0.000046 0.000788 0.000003 0.000000 -0.000001 23 H -0.000001 -0.000028 -0.002201 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000018 -0.043951 -0.053636 0.003569 0.003979 2 C 0.000014 0.003769 -0.001144 0.002092 -0.000464 3 C -0.000003 -0.000467 0.001969 -0.001228 0.003696 4 C -0.000007 0.004011 0.003463 -0.055837 -0.043522 5 C -0.022006 0.000000 0.000000 0.000527 0.000004 6 C 0.002264 0.000000 0.000000 0.000005 0.000000 7 O 0.001087 0.000000 0.000000 -0.000001 0.000000 8 C -0.018988 -0.000001 0.000000 -0.000006 0.000000 9 C 0.380557 0.000000 0.000000 0.001208 0.000001 10 C -0.000002 0.391886 0.380934 -0.047406 -0.039559 11 C 0.000006 -0.040477 -0.045845 0.377955 0.392194 12 H 0.000000 -0.002184 0.000685 -0.000029 -0.000018 13 H -0.000001 -0.000022 -0.000054 -0.000009 -0.000001 14 H 0.000000 0.000000 -0.000004 -0.000046 -0.000028 15 H 0.000000 -0.000019 -0.000020 0.000788 -0.002201 16 H 0.000124 0.000000 0.000000 0.000003 0.000000 17 O -0.000002 0.000000 0.000000 0.000000 0.000000 18 O -0.001713 0.000000 0.000000 -0.000001 0.000000 19 H 0.351298 0.000000 0.000000 0.000080 0.000000 20 H 0.000000 0.496850 -0.023839 -0.002823 -0.001061 21 H 0.000000 -0.023839 0.502096 0.003591 -0.002765 22 H 0.000080 -0.002823 0.003591 0.528372 -0.024732 23 H 0.000000 -0.001061 -0.002765 -0.024732 0.492851 Mulliken charges: 1 1 C -0.213075 2 C -0.274293 3 C -0.264858 4 C -0.212393 5 C -0.296135 6 C 0.901753 7 O -0.711450 8 C 0.901221 9 C -0.305374 10 C -0.448624 11 C -0.448933 12 H 0.238450 13 H 0.257392 14 H 0.248937 15 H 0.228628 16 H 0.308535 17 O -0.554146 18 O -0.551360 19 H 0.307274 20 H 0.218327 21 H 0.234570 22 H 0.213929 23 H 0.221625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025375 2 C -0.016901 3 C -0.015921 4 C 0.016235 5 C 0.012400 6 C 0.901753 7 O -0.711450 8 C 0.901221 9 C 0.001900 10 C 0.004273 11 C -0.013379 17 O -0.554146 18 O -0.551360 APT charges: 1 1 C -0.056226 2 C -0.069807 3 C -0.061815 4 C -0.069567 5 C -0.132443 6 C 1.152766 7 O -0.883745 8 C 1.142106 9 C -0.145260 10 C 0.080423 11 C 0.084267 12 H 0.035511 13 H 0.064048 14 H 0.057630 15 H 0.026314 16 H 0.125679 17 O -0.709606 18 O -0.696098 19 H 0.125148 20 H -0.009752 21 H -0.016991 22 H -0.032075 23 H -0.010507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020715 2 C -0.005759 3 C -0.004185 4 C -0.043253 5 C -0.006764 6 C 1.152766 7 O -0.883745 8 C 1.142106 9 C -0.020112 10 C 0.053681 11 C 0.041685 17 O -0.709606 18 O -0.696098 Electronic spatial extent (au): = 2383.2056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4161 Y= -0.2679 Z= 4.8352 Tot= 5.0454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.4742 YY= -84.3661 ZZ= -72.6774 XY= 1.4072 XZ= -5.6103 YZ= -1.2075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0317 YY= -5.8602 ZZ= 5.8285 XY= 1.4072 XZ= -5.6103 YZ= -1.2075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6218 YYY= -5.4969 ZZZ= 8.1055 XYY= 21.5502 XXY= 3.1032 XXZ= 21.2336 XZZ= -11.5231 YZZ= 1.4293 YYZ= 11.1261 XYZ= -0.4589 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1878.9719 YYYY= -844.9359 ZZZZ= -438.5461 XXXY= 7.6127 XXXZ= 23.9436 YYYX= 8.1438 YYYZ= -9.1441 ZZZX= 8.3969 ZZZY= 5.0852 XXYY= -482.9289 XXZZ= -407.3120 YYZZ= -190.1639 XXYZ= -10.8652 YYXZ= -17.1329 ZZXY= -3.6954 N-N= 7.613592597369D+02 E-N=-2.939773712804D+03 KE= 6.042888275621D+02 Exact polarizability: 62.901 4.616 117.684 17.510 -0.548 78.926 Approx polarizability: 55.001 4.359 118.008 16.873 1.929 75.298 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 --- -1.1705 -0.8646 -0.6364 -0.0006 -0.0004 0.0005 Low frequencies --- 25.1368 28.5692 41.8697 Diagonal vibrational polarizability: 171.0617257 47.4376577 15.5490862 Diagonal vibrational hyperpolarizability: 773.2169557 212.0514202 -60.6793002 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 -- 25.1368 28.5692 41.8697 Red. masses -- 4.5893 5.0249 4.8977 Frc consts -- 0.0017 0.0024 0.0051 IR Inten -- 0.8967 0.1868 0.8520 Raman Activ -- 0.5657 0.9730 5.8900 Depolar (P) -- 0.7385 0.7242 0.7467 Depolar (U) -- 0.8496 0.8400 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.13 0.19 -0.04 -0.07 -0.15 -0.07 0.13 2 6 0.02 0.20 0.02 0.04 0.00 0.04 -0.04 -0.11 0.07 3 6 -0.07 0.13 -0.13 -0.09 0.01 0.11 0.14 -0.12 -0.03 4 6 -0.08 -0.03 -0.15 -0.04 0.00 0.09 0.21 -0.12 -0.08 5 6 0.00 0.07 0.06 -0.03 0.00 -0.02 0.11 0.10 -0.03 6 6 0.02 -0.04 0.09 0.04 0.02 -0.04 0.04 0.07 -0.01 7 8 0.01 -0.09 0.00 -0.04 0.03 -0.01 -0.09 0.05 -0.01 8 6 -0.03 -0.02 -0.07 -0.16 0.02 0.03 -0.11 0.07 -0.03 9 6 -0.03 0.08 -0.03 -0.15 0.00 0.02 0.02 0.10 -0.04 10 6 0.08 -0.08 0.10 0.23 -0.10 -0.13 -0.09 -0.01 0.07 11 6 0.00 -0.16 -0.03 0.13 0.00 -0.02 0.11 -0.12 -0.01 12 1 0.16 0.15 0.23 0.29 -0.05 -0.13 -0.28 -0.06 0.20 13 1 0.03 0.33 0.04 0.00 0.04 0.08 -0.07 -0.15 0.10 14 1 -0.13 0.22 -0.21 -0.21 0.01 0.19 0.20 -0.12 -0.08 15 1 -0.15 -0.09 -0.26 -0.13 0.00 0.14 0.33 -0.12 -0.16 16 1 0.00 0.13 0.12 0.01 -0.01 -0.04 0.21 0.12 -0.03 17 8 0.04 -0.07 0.16 0.15 0.03 -0.07 0.09 0.06 0.01 18 8 -0.06 -0.05 -0.15 -0.25 0.02 0.07 -0.21 0.06 -0.04 19 1 -0.05 0.14 -0.07 -0.23 -0.01 0.05 0.03 0.12 -0.06 20 1 0.15 -0.16 0.19 0.37 -0.08 -0.20 -0.18 -0.04 0.14 21 1 0.07 -0.09 0.08 0.17 -0.26 -0.17 -0.08 0.16 0.02 22 1 0.02 -0.18 0.01 0.20 0.14 -0.01 0.11 -0.28 0.05 23 1 -0.02 -0.28 -0.06 0.13 -0.06 -0.04 0.17 -0.06 -0.08 4 5 6 A A A Frequencies -- 44.6886 57.1362 86.9993 Red. masses -- 5.3844 5.1298 4.8607 Frc consts -- 0.0063 0.0099 0.0217 IR Inten -- 1.0392 15.3071 1.8751 Raman Activ -- 1.1690 3.6916 2.7777 Depolar (P) -- 0.7482 0.7269 0.7457 Depolar (U) -- 0.8559 0.8418 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.07 0.03 0.03 0.06 0.19 -0.01 -0.09 2 6 0.00 0.03 0.11 -0.05 0.06 0.11 0.26 -0.02 -0.17 3 6 0.11 0.03 0.04 -0.10 0.06 0.12 0.22 -0.02 -0.12 4 6 0.23 0.02 -0.04 -0.05 0.04 0.09 0.05 0.01 -0.01 5 6 -0.23 -0.03 0.01 0.26 -0.03 -0.12 0.02 0.00 0.01 6 6 -0.18 -0.03 0.00 -0.05 -0.02 -0.05 -0.10 0.00 0.03 7 8 -0.05 -0.02 -0.02 -0.18 -0.02 -0.02 -0.11 0.00 0.04 8 6 -0.01 -0.03 -0.03 0.01 -0.03 -0.05 -0.08 0.00 0.03 9 6 -0.13 -0.03 0.00 0.30 -0.03 -0.12 0.02 0.00 0.01 10 6 0.13 0.05 -0.05 0.07 -0.01 0.01 0.04 0.01 0.08 11 6 0.27 0.01 -0.05 0.06 0.02 0.04 -0.11 0.03 0.06 12 1 -0.06 0.05 0.12 0.06 0.04 0.06 0.24 -0.02 -0.12 13 1 -0.08 0.03 0.19 -0.08 0.09 0.14 0.35 -0.04 -0.27 14 1 0.08 0.03 0.06 -0.16 0.07 0.15 0.34 -0.03 -0.19 15 1 0.31 0.01 -0.09 -0.07 0.03 0.09 0.02 0.01 0.02 16 1 -0.33 -0.03 0.03 0.42 -0.04 -0.15 0.07 0.00 0.00 17 8 -0.24 -0.02 0.01 -0.19 -0.02 -0.03 -0.18 0.00 0.05 18 8 0.10 -0.03 -0.05 -0.07 -0.02 -0.03 -0.14 0.00 0.05 19 1 -0.13 -0.03 0.00 0.50 -0.04 -0.15 0.08 0.00 0.00 20 1 0.16 0.04 -0.03 0.15 -0.01 -0.01 -0.05 0.02 0.08 21 1 0.08 0.10 -0.15 0.03 -0.06 -0.04 0.12 -0.01 0.23 22 1 0.33 -0.04 0.03 0.12 0.07 0.08 -0.25 0.04 -0.09 23 1 0.34 0.03 -0.15 0.08 -0.02 -0.01 -0.21 0.05 0.23 7 8 9 A A A Frequencies -- 197.6958 206.2521 322.9481 Red. masses -- 8.5690 1.9925 3.9909 Frc consts -- 0.1973 0.0499 0.2452 IR Inten -- 0.9876 0.2949 0.0704 Raman Activ -- 0.2629 1.7854 3.8557 Depolar (P) -- 0.2519 0.7492 0.7485 Depolar (U) -- 0.4024 0.8566 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.04 -0.01 -0.06 -0.01 0.00 0.01 2 6 0.01 -0.02 -0.04 0.07 -0.01 -0.08 0.00 0.00 -0.01 3 6 -0.08 -0.01 0.04 -0.08 0.00 0.03 0.00 0.00 0.00 4 6 -0.04 -0.01 0.01 -0.06 -0.01 0.02 -0.01 0.00 0.01 5 6 0.03 0.00 -0.01 -0.01 0.00 0.00 0.30 0.00 -0.06 6 6 0.08 0.00 -0.02 -0.02 0.00 0.00 0.13 0.00 -0.03 7 8 0.51 0.00 -0.11 -0.09 0.00 0.02 0.00 0.00 0.00 8 6 0.08 0.00 -0.01 -0.02 0.00 0.00 -0.13 0.00 0.03 9 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.30 0.00 0.06 10 6 -0.07 0.07 0.04 -0.08 0.09 0.09 0.00 0.00 0.00 11 6 0.11 -0.05 -0.03 0.13 -0.06 -0.02 0.01 0.00 0.00 12 1 0.03 -0.03 -0.10 0.12 -0.03 -0.16 -0.02 0.00 0.02 13 1 0.07 -0.03 -0.09 0.18 -0.02 -0.19 0.00 0.00 0.00 14 1 -0.16 -0.01 0.10 -0.21 0.00 0.12 0.02 0.00 -0.01 15 1 -0.11 -0.01 0.05 -0.18 -0.01 0.07 -0.02 0.00 0.01 16 1 -0.08 0.00 0.01 0.00 0.00 0.00 0.60 0.00 -0.13 17 8 -0.30 0.00 0.06 0.04 0.00 -0.01 -0.14 0.00 0.03 18 8 -0.31 0.00 0.07 0.05 0.00 -0.01 0.14 0.00 -0.03 19 1 -0.08 0.00 0.02 0.01 0.00 0.00 -0.59 0.00 0.12 20 1 -0.26 0.05 0.12 -0.37 0.07 0.19 0.01 0.00 0.00 21 1 0.00 0.28 0.09 0.04 0.39 0.19 -0.01 0.00 -0.01 22 1 0.25 -0.14 0.16 0.31 -0.18 0.21 0.03 0.00 0.02 23 1 0.22 -0.08 -0.23 0.27 -0.11 -0.27 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 330.6759 427.2764 527.7808 Red. masses -- 2.2238 12.8627 2.7911 Frc consts -- 0.1433 1.3836 0.4581 IR Inten -- 0.7352 13.9139 8.3145 Raman Activ -- 7.8461 1.6411 1.8340 Depolar (P) -- 0.7030 0.7395 0.7426 Depolar (U) -- 0.8256 0.8503 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.10 0.00 0.00 0.00 -0.01 0.00 -0.13 2 6 -0.09 0.01 0.10 0.00 0.00 0.00 -0.11 0.06 -0.10 3 6 -0.12 0.00 0.07 0.00 0.00 0.00 0.04 0.14 0.05 4 6 0.14 -0.04 -0.10 0.00 0.00 0.00 0.10 0.07 0.02 5 6 0.01 0.00 0.00 0.05 -0.04 0.23 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 0.00 0.12 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.08 -0.03 0.35 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.03 -0.02 0.12 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.05 0.00 0.24 0.00 0.00 0.00 10 6 0.00 0.04 0.06 0.00 0.00 0.00 -0.13 -0.16 0.01 11 6 -0.07 0.00 -0.02 0.00 0.00 0.00 0.03 -0.06 0.19 12 1 0.32 -0.08 -0.31 0.00 0.00 0.00 0.27 0.02 -0.21 13 1 -0.09 0.05 0.11 0.00 0.00 0.00 -0.02 -0.04 -0.20 14 1 -0.14 0.02 0.05 0.00 0.00 0.00 0.22 0.08 0.00 15 1 0.39 -0.04 -0.24 0.00 0.00 0.00 0.24 0.00 -0.24 16 1 0.02 0.00 -0.01 0.05 0.01 0.29 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.09 0.29 -0.43 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.10 -0.21 -0.47 0.00 0.00 0.00 19 1 -0.02 0.00 0.00 0.06 -0.06 0.28 0.00 0.00 0.00 20 1 -0.27 0.04 0.12 0.00 0.00 0.00 0.09 -0.07 -0.17 21 1 0.14 0.21 0.25 0.00 0.00 0.00 -0.19 -0.40 -0.03 22 1 -0.28 -0.04 -0.23 0.00 0.00 0.00 0.18 -0.19 0.38 23 1 -0.19 0.09 0.21 0.00 0.00 0.00 0.20 -0.02 -0.06 13 14 15 A A A Frequencies -- 574.7016 590.4472 624.0654 Red. masses -- 2.0887 4.7360 5.4108 Frc consts -- 0.4065 0.9728 1.2416 IR Inten -- 0.0819 2.1485 0.2373 Raman Activ -- 2.8578 0.3144 3.8697 Depolar (P) -- 0.7384 0.7500 0.7075 Depolar (U) -- 0.8495 0.8571 0.8287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.10 0.00 0.00 0.00 -0.02 0.31 -0.13 2 6 0.12 -0.01 -0.12 0.00 0.00 0.00 0.12 0.12 0.13 3 6 -0.13 0.01 0.10 0.00 0.00 0.00 0.14 0.03 0.16 4 6 0.13 0.00 -0.06 0.00 0.00 0.00 0.03 -0.30 0.14 5 6 0.00 0.00 0.00 0.04 0.15 0.18 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.02 -0.14 0.10 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.13 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.03 -0.12 -0.12 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 0.18 -0.16 0.00 0.00 0.00 10 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.15 0.00 -0.15 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.09 -0.14 -0.12 12 1 -0.02 0.02 0.05 0.00 0.00 0.00 0.07 0.26 -0.30 13 1 0.37 -0.04 -0.38 0.01 0.00 -0.01 0.12 -0.17 0.07 14 1 -0.45 0.01 0.32 -0.01 0.00 0.00 -0.04 0.22 0.01 15 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.15 -0.31 0.20 16 1 0.00 -0.01 -0.01 0.09 0.41 0.42 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.05 0.03 -0.22 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.05 -0.01 0.22 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 -0.07 0.47 -0.35 0.00 0.00 0.00 20 1 0.25 -0.04 -0.03 0.01 0.00 0.00 0.01 -0.17 0.07 21 1 -0.15 -0.19 -0.19 0.00 0.00 0.00 -0.16 -0.01 -0.17 22 1 -0.21 -0.05 -0.20 -0.01 0.00 -0.01 -0.11 -0.15 -0.14 23 1 -0.10 0.13 0.20 0.00 0.00 0.00 -0.02 0.16 -0.09 16 17 18 A A A Frequencies -- 693.8494 718.9023 768.1246 Red. masses -- 11.3134 2.6858 1.3535 Frc consts -- 3.2090 0.8178 0.4705 IR Inten -- 0.2992 19.3916 105.4687 Raman Activ -- 5.7725 1.3052 3.2679 Depolar (P) -- 0.1744 0.2671 0.7463 Depolar (U) -- 0.2971 0.4216 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.06 2 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 0.08 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.07 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.01 5 6 0.01 0.03 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 6 6 -0.01 0.39 0.02 0.23 0.01 -0.05 -0.01 0.00 0.01 7 8 -0.04 0.02 -0.26 -0.15 0.00 0.03 0.01 0.00 0.00 8 6 -0.03 -0.38 -0.05 0.23 -0.01 -0.05 -0.01 0.00 0.00 9 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.01 12 1 0.01 0.00 -0.01 0.03 -0.01 -0.04 0.26 -0.08 -0.33 13 1 0.01 0.00 -0.01 0.05 0.00 -0.04 0.35 0.00 -0.23 14 1 0.02 0.00 -0.02 0.04 -0.01 -0.03 0.28 -0.04 -0.29 15 1 0.01 0.00 -0.01 0.03 0.00 -0.01 0.39 0.00 -0.19 16 1 0.01 -0.24 -0.24 -0.64 0.00 0.13 0.04 -0.01 -0.01 17 8 0.04 0.41 0.16 -0.06 0.01 0.02 0.00 0.00 0.00 18 8 0.02 -0.43 0.09 -0.06 -0.01 0.01 0.00 0.01 0.00 19 1 0.01 0.28 -0.20 -0.64 0.01 0.13 0.04 -0.01 -0.01 20 1 0.00 0.00 0.00 0.02 0.00 0.00 0.26 0.05 -0.06 21 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.14 -0.15 -0.15 22 1 0.01 0.01 0.01 0.01 0.01 0.01 0.16 0.02 0.19 23 1 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.09 -0.05 -0.25 19 20 21 A A A Frequencies -- 781.8538 845.1059 846.4954 Red. masses -- 9.1190 1.9203 3.4559 Frc consts -- 3.2843 0.8081 1.4590 IR Inten -- 18.3844 33.1807 13.3073 Raman Activ -- 0.1120 3.7970 14.2558 Depolar (P) -- 0.7500 0.7438 0.7481 Depolar (U) -- 0.8571 0.8531 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.07 0.02 -0.05 0.06 0.02 -0.04 2 6 0.00 0.00 0.01 0.05 -0.02 0.06 0.05 -0.01 0.04 3 6 -0.01 -0.01 0.00 -0.01 -0.07 -0.05 -0.02 -0.06 -0.03 4 6 0.00 0.00 0.00 0.05 0.01 -0.08 0.04 0.00 -0.06 5 6 -0.03 0.36 -0.16 0.05 0.00 -0.01 -0.10 0.00 0.02 6 6 -0.08 0.00 -0.35 -0.12 0.00 0.03 0.28 0.00 -0.06 7 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.08 -0.06 0.35 0.12 0.00 -0.03 -0.27 0.00 0.06 9 6 0.04 0.32 0.22 -0.05 0.00 0.01 0.11 0.00 -0.02 10 6 0.00 0.01 0.00 -0.07 0.04 0.03 -0.05 0.03 0.02 11 6 0.00 0.01 0.00 -0.06 0.04 0.04 -0.05 0.04 0.03 12 1 0.03 -0.01 -0.04 -0.17 0.03 0.09 -0.17 0.03 0.10 13 1 0.03 0.01 -0.02 -0.17 0.05 0.30 -0.15 0.05 0.25 14 1 0.02 -0.01 -0.03 -0.36 -0.03 0.14 -0.26 -0.03 0.10 15 1 0.04 0.00 -0.02 -0.20 0.06 0.17 -0.12 0.04 0.11 16 1 -0.03 0.32 -0.21 0.13 0.00 -0.02 -0.34 0.00 0.07 17 8 -0.01 -0.24 -0.06 0.03 0.00 -0.01 -0.07 0.00 0.01 18 8 0.00 -0.25 0.02 -0.03 0.00 0.01 0.07 0.00 -0.01 19 1 0.06 0.28 0.26 -0.15 0.00 0.03 0.30 0.00 -0.06 20 1 0.03 0.01 -0.01 0.23 0.11 -0.15 0.19 0.09 -0.13 21 1 -0.02 -0.03 -0.02 -0.12 -0.38 0.06 -0.09 -0.30 0.05 22 1 0.02 0.00 0.03 0.08 -0.26 0.29 0.07 -0.21 0.24 23 1 0.01 0.00 -0.03 0.14 0.06 -0.25 0.11 0.05 -0.21 22 23 24 A A A Frequencies -- 869.0899 898.7137 901.9409 Red. masses -- 3.1739 8.5189 1.5868 Frc consts -- 1.4124 4.0539 0.7605 IR Inten -- 0.2787 4.2407 3.3272 Raman Activ -- 13.6894 5.0714 18.2814 Depolar (P) -- 0.1487 0.4595 0.5412 Depolar (U) -- 0.2589 0.6297 0.7023 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.12 -0.02 0.00 0.00 0.06 0.00 0.00 2 6 0.00 -0.01 0.12 -0.03 -0.01 0.02 0.09 0.02 -0.07 3 6 0.10 0.07 0.00 0.03 0.00 -0.03 -0.07 -0.01 0.09 4 6 0.04 0.17 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 -0.09 0.05 -0.41 0.00 0.00 -0.03 6 6 0.01 0.00 0.00 0.02 0.05 0.09 -0.01 0.00 0.01 7 8 0.00 0.00 0.00 0.09 -0.04 0.42 0.00 0.00 0.03 8 6 -0.01 0.00 0.00 0.01 -0.06 0.09 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 -0.09 0.03 -0.42 -0.01 0.00 -0.03 10 6 -0.16 -0.16 -0.01 0.02 0.02 0.01 -0.04 -0.07 -0.03 11 6 -0.04 0.04 -0.23 0.02 -0.01 0.03 -0.06 0.02 -0.07 12 1 0.46 -0.13 -0.11 0.10 -0.04 -0.16 -0.31 0.11 0.49 13 1 0.19 0.03 -0.06 0.05 -0.03 -0.07 -0.16 0.10 0.21 14 1 -0.07 0.04 0.17 -0.09 0.02 0.03 0.24 -0.05 -0.07 15 1 -0.26 0.24 0.32 -0.19 -0.01 0.08 0.53 0.04 -0.20 16 1 -0.01 0.00 0.00 -0.05 0.18 -0.32 0.00 0.01 -0.02 17 8 0.00 0.00 0.00 0.01 0.09 0.06 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 -0.11 0.05 0.00 -0.01 0.00 19 1 0.01 0.00 0.00 -0.05 -0.12 -0.35 -0.02 -0.01 -0.02 20 1 -0.24 -0.23 0.09 0.06 0.04 -0.02 -0.18 -0.10 0.05 21 1 -0.12 -0.03 0.01 -0.02 -0.01 -0.03 0.06 0.03 0.11 22 1 0.02 -0.01 -0.13 -0.03 -0.01 -0.02 0.10 0.03 0.08 23 1 0.03 0.10 -0.31 -0.02 0.00 0.08 0.05 0.02 -0.23 25 26 27 A A A Frequencies -- 965.5766 987.2960 1000.8964 Red. masses -- 2.5831 3.1108 6.7297 Frc consts -- 1.4189 1.7865 3.9721 IR Inten -- 4.3224 2.1110 68.9068 Raman Activ -- 0.3706 8.2985 1.7178 Depolar (P) -- 0.7492 0.4916 0.7486 Depolar (U) -- 0.8566 0.6592 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 -0.11 -0.02 -0.10 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.06 0.00 0.16 -0.18 0.13 0.00 0.00 0.00 3 6 0.02 -0.03 0.05 -0.01 0.27 0.04 0.00 0.00 0.00 4 6 0.02 0.18 0.01 -0.05 0.06 -0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.08 0.20 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.08 -0.08 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.49 0.04 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.09 0.06 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.05 -0.21 10 6 0.14 0.01 0.13 0.00 0.07 -0.08 0.00 0.01 0.01 11 6 -0.08 -0.12 -0.12 -0.04 -0.09 0.04 0.00 -0.01 0.00 12 1 -0.18 0.06 -0.24 -0.38 -0.20 -0.10 0.00 -0.01 -0.03 13 1 -0.04 -0.27 -0.03 0.09 -0.33 0.19 0.01 0.01 0.00 14 1 0.14 -0.17 0.18 -0.02 0.38 -0.10 0.01 -0.01 0.01 15 1 0.12 0.25 0.13 -0.08 -0.08 -0.44 -0.04 0.01 0.02 16 1 0.00 0.00 0.00 -0.07 0.00 0.01 0.14 0.21 0.48 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 -0.05 19 1 0.00 0.00 0.00 -0.06 0.00 0.01 -0.06 0.29 -0.45 20 1 0.32 -0.15 0.31 -0.04 0.11 -0.14 0.02 0.00 0.00 21 1 0.09 -0.14 0.11 0.00 0.06 -0.09 -0.01 -0.01 -0.01 22 1 -0.01 -0.21 0.00 -0.05 -0.09 0.03 -0.01 -0.02 -0.01 23 1 -0.13 -0.41 -0.18 -0.06 -0.16 0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1003.0209 1105.6647 1117.7825 Red. masses -- 1.7730 3.1308 2.2722 Frc consts -- 1.0510 2.2551 1.6727 IR Inten -- 183.8204 3.7766 0.2420 Raman Activ -- 4.2649 1.0121 1.1140 Depolar (P) -- 0.7499 0.7424 0.5334 Depolar (U) -- 0.8571 0.8522 0.6957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 0.16 -0.04 0.05 -0.03 0.08 2 6 0.01 -0.01 0.01 0.14 -0.03 0.12 0.01 0.06 -0.03 3 6 0.00 0.01 0.00 -0.04 -0.14 -0.11 -0.01 -0.07 0.03 4 6 0.00 0.00 0.00 -0.06 0.15 -0.04 0.04 0.10 0.02 5 6 -0.12 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.13 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 8 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.13 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 -0.12 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 10 6 0.00 0.00 0.00 -0.07 -0.16 -0.08 -0.03 0.12 -0.15 11 6 0.00 0.00 0.00 0.11 -0.02 0.14 -0.05 -0.19 0.06 12 1 -0.03 -0.01 0.01 0.08 0.12 -0.24 0.19 -0.02 0.02 13 1 0.00 -0.02 0.01 0.00 -0.05 0.26 -0.04 0.36 0.08 14 1 -0.01 0.02 0.00 -0.28 -0.13 0.04 0.25 -0.27 0.13 15 1 -0.02 0.00 -0.02 0.22 0.15 -0.18 -0.06 0.13 0.15 16 1 0.66 0.00 -0.15 0.01 0.00 0.01 0.00 -0.01 -0.01 17 8 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.67 -0.01 -0.13 0.00 0.01 -0.02 0.01 0.00 0.01 20 1 0.00 0.01 -0.01 -0.32 -0.24 0.11 -0.07 0.22 -0.29 21 1 0.00 0.00 0.00 0.02 0.25 -0.04 -0.09 0.18 -0.28 22 1 0.00 -0.01 0.00 -0.04 0.25 -0.12 -0.15 -0.30 0.01 23 1 0.00 -0.01 0.00 -0.04 -0.06 0.36 -0.14 -0.34 0.11 31 32 33 A A A Frequencies -- 1132.6865 1135.8991 1149.8939 Red. masses -- 2.4519 2.1214 1.3535 Frc consts -- 1.8534 1.6127 1.0545 IR Inten -- 47.6942 32.7577 3.6025 Raman Activ -- 6.3011 1.7099 2.2406 Depolar (P) -- 0.7254 0.6476 0.6437 Depolar (U) -- 0.8409 0.7861 0.7832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.01 -0.01 0.03 0.02 -0.06 2 6 -0.04 0.02 0.02 0.05 -0.02 -0.04 -0.03 0.00 0.08 3 6 0.07 0.00 -0.02 -0.05 0.01 0.03 -0.08 -0.02 0.02 4 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.05 0.02 -0.05 5 6 0.03 -0.06 0.10 0.02 -0.05 0.07 0.01 -0.01 0.02 6 6 -0.02 0.10 -0.13 -0.02 0.08 -0.10 -0.01 0.02 -0.03 7 8 0.00 -0.11 -0.01 0.00 -0.09 -0.01 0.00 -0.01 0.01 8 6 0.03 0.07 0.14 0.03 0.06 0.12 0.00 0.00 0.00 9 6 -0.03 -0.04 -0.10 -0.03 -0.04 -0.09 0.00 0.00 0.00 10 6 0.07 0.00 -0.08 -0.07 0.02 0.08 0.00 -0.03 -0.02 11 6 -0.11 0.00 0.04 0.10 -0.01 -0.05 0.02 0.00 0.03 12 1 -0.03 0.02 0.09 0.10 -0.04 -0.14 -0.34 0.08 0.29 13 1 0.23 -0.02 -0.27 -0.33 0.05 0.35 0.40 -0.05 -0.35 14 1 -0.40 0.01 0.28 0.37 -0.01 -0.23 0.38 -0.03 -0.30 15 1 0.21 -0.02 -0.09 -0.14 0.00 0.05 -0.37 0.05 0.24 16 1 0.02 0.10 0.26 0.01 0.11 0.23 -0.01 -0.02 0.01 17 8 0.00 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 18 8 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 19 1 -0.01 0.16 -0.26 0.00 0.10 -0.20 0.00 0.05 -0.05 20 1 -0.21 0.01 -0.03 0.25 0.01 0.02 -0.11 -0.02 -0.02 21 1 0.19 0.15 0.10 -0.22 -0.16 -0.14 0.07 0.00 0.10 22 1 0.13 0.04 0.26 -0.13 -0.05 -0.27 -0.04 -0.05 -0.01 23 1 0.03 -0.13 -0.23 -0.04 0.11 0.22 0.02 0.05 0.06 34 35 36 A A A Frequencies -- 1171.1840 1181.1153 1189.0537 Red. masses -- 1.3722 1.7147 1.4161 Frc consts -- 1.1090 1.4094 1.1797 IR Inten -- 2.0654 4.2215 54.7129 Raman Activ -- 6.9707 5.6322 9.3830 Depolar (P) -- 0.7490 0.6875 0.6175 Depolar (U) -- 0.8565 0.8148 0.7635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 -0.03 -0.07 0.02 -0.01 -0.02 2 6 0.00 0.00 0.00 -0.06 0.02 0.05 -0.02 0.01 0.02 3 6 0.00 0.00 0.00 0.07 -0.01 -0.04 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.09 0.03 0.06 -0.02 0.01 0.01 5 6 -0.12 0.00 0.03 0.01 -0.01 0.01 -0.01 0.04 -0.04 6 6 0.01 0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.03 0.08 7 8 0.00 -0.01 0.00 0.01 0.00 0.03 -0.02 0.01 -0.09 8 6 -0.01 0.00 0.01 -0.01 -0.01 -0.03 0.02 0.02 0.08 9 6 0.12 0.00 -0.03 0.00 0.01 0.02 -0.01 -0.04 -0.05 10 6 0.00 0.00 0.00 -0.08 0.05 0.05 -0.02 0.01 0.00 11 6 0.00 0.00 0.00 0.08 -0.05 -0.05 0.02 -0.01 -0.01 12 1 -0.01 0.00 0.01 -0.28 0.04 0.31 -0.10 0.02 0.10 13 1 0.01 0.00 -0.01 0.25 0.05 -0.25 0.12 0.00 -0.11 14 1 0.00 0.00 0.00 -0.24 -0.04 0.24 -0.04 -0.01 0.04 15 1 0.00 0.00 0.00 0.35 0.01 -0.21 0.06 0.01 -0.03 16 1 0.68 -0.01 -0.14 -0.05 -0.14 -0.10 0.11 0.53 0.40 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 19 1 -0.69 0.04 0.12 0.01 0.16 -0.09 0.04 -0.59 0.32 20 1 0.01 0.00 0.00 0.21 0.08 -0.07 0.03 0.02 -0.02 21 1 -0.01 0.00 -0.01 -0.21 -0.14 -0.14 -0.04 -0.03 -0.02 22 1 0.00 0.00 -0.01 -0.13 -0.07 -0.25 -0.03 -0.01 -0.05 23 1 0.00 0.00 0.00 -0.07 0.01 0.22 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1313.5723 1321.7899 1336.2425 Red. masses -- 1.0468 3.1012 1.1183 Frc consts -- 1.0642 3.1923 1.1765 IR Inten -- 2.1912 119.0712 0.3736 Raman Activ -- 2.3762 10.8330 20.7494 Depolar (P) -- 0.2740 0.2373 0.7497 Depolar (U) -- 0.4301 0.3835 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.04 -0.04 0.00 2 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 0.03 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.05 5 6 0.00 0.00 0.01 -0.01 -0.04 -0.06 0.00 0.00 0.00 6 6 -0.01 0.01 -0.02 0.05 -0.12 0.23 0.00 0.00 -0.01 7 8 0.00 0.00 0.01 -0.03 0.01 -0.15 0.00 0.00 0.00 8 6 0.00 -0.01 -0.02 0.05 0.08 0.25 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 0.05 -0.05 0.00 0.00 0.00 10 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.02 -0.02 -0.01 11 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.02 0.00 12 1 -0.26 -0.15 -0.24 -0.14 -0.06 -0.07 -0.35 -0.22 -0.36 13 1 0.06 0.37 0.01 0.08 0.13 -0.05 0.07 0.43 0.02 14 1 0.17 -0.28 0.29 0.03 -0.05 0.05 -0.16 0.25 -0.26 15 1 -0.23 -0.16 -0.35 -0.04 -0.02 -0.05 0.29 0.16 0.37 16 1 0.01 0.04 0.04 -0.09 -0.43 -0.42 0.01 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.00 19 1 0.01 -0.05 0.03 -0.06 0.49 -0.34 0.00 -0.02 0.01 20 1 0.10 -0.22 0.29 0.03 -0.07 0.10 -0.06 -0.01 -0.01 21 1 0.04 -0.01 0.05 0.01 0.00 0.02 0.09 -0.10 0.16 22 1 0.03 0.06 0.02 0.01 0.02 0.01 -0.07 -0.20 -0.02 23 1 0.13 0.36 -0.04 0.03 0.10 0.00 0.01 0.07 0.05 40 41 42 A A A Frequencies -- 1341.4636 1401.4035 1465.2948 Red. masses -- 1.1457 1.2039 1.5422 Frc consts -- 1.2148 1.3930 1.9509 IR Inten -- 5.8653 5.3371 6.2812 Raman Activ -- 4.3399 16.9593 1.4748 Depolar (P) -- 0.7424 0.3769 0.7500 Depolar (U) -- 0.8522 0.5474 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 0.04 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 4 6 -0.06 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 0.14 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.08 -0.13 10 6 0.03 0.00 -0.04 0.02 0.04 -0.05 0.00 0.00 0.00 11 6 0.04 0.01 -0.03 -0.03 -0.05 0.04 0.00 0.00 0.00 12 1 0.19 0.07 0.02 0.16 0.07 0.18 0.00 0.00 0.00 13 1 0.00 -0.16 -0.02 -0.07 -0.28 -0.02 0.00 0.00 0.00 14 1 0.08 -0.10 0.08 -0.12 0.15 -0.20 0.00 0.00 0.00 15 1 0.01 -0.04 -0.18 0.13 0.11 0.16 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.55 -0.41 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.06 -0.61 0.32 20 1 -0.16 0.17 -0.24 0.20 -0.29 0.40 0.00 0.00 0.00 21 1 0.24 -0.27 0.44 -0.02 0.18 -0.17 0.00 -0.01 0.01 22 1 -0.19 -0.53 -0.06 -0.06 -0.23 0.08 0.00 0.01 0.00 23 1 0.08 0.30 0.05 0.17 0.51 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1482.4731 1512.2032 1539.9428 Red. masses -- 1.3141 1.3119 1.4083 Frc consts -- 1.7016 1.7676 1.9677 IR Inten -- 1.8610 4.7517 4.0329 Raman Activ -- 4.2540 0.2846 0.1047 Depolar (P) -- 0.6428 0.7325 0.6478 Depolar (U) -- 0.7826 0.8456 0.7862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.07 0.00 -0.06 2 6 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.01 -0.06 0.01 3 6 0.01 0.01 0.01 0.02 -0.02 0.03 0.02 -0.06 0.03 4 6 -0.03 -0.02 0.00 0.01 0.00 0.02 0.04 0.07 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.08 0.05 -0.05 0.05 -0.09 0.04 -0.01 0.05 11 6 -0.01 0.11 0.00 0.04 0.10 0.01 -0.03 -0.05 -0.03 12 1 -0.07 -0.01 -0.04 0.15 0.06 0.14 0.27 0.16 0.23 13 1 0.02 0.12 0.02 0.03 0.21 0.00 0.09 0.48 0.02 14 1 0.06 -0.07 0.09 -0.08 0.15 -0.14 -0.21 0.31 -0.35 15 1 -0.02 -0.04 -0.06 -0.11 -0.10 -0.17 -0.22 -0.13 -0.34 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.00 -0.05 0.17 -0.33 0.43 -0.05 0.16 -0.17 21 1 -0.15 0.45 -0.48 0.09 -0.15 0.22 -0.04 0.04 -0.10 22 1 -0.18 -0.65 0.11 -0.10 -0.25 0.00 0.05 0.08 0.01 23 1 -0.04 -0.06 -0.03 -0.17 -0.53 0.04 0.06 0.22 -0.05 46 47 48 A A A Frequencies -- 1574.1899 1637.6461 1646.7374 Red. masses -- 1.4954 1.0807 1.0961 Frc consts -- 2.1834 1.7077 1.7513 IR Inten -- 1.7976 2.4607 5.0337 Raman Activ -- 4.7009 29.2482 13.6720 Depolar (P) -- 0.4513 0.7414 0.5226 Depolar (U) -- 0.6220 0.8515 0.6865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.02 -0.11 0.04 0.01 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 0.11 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.03 -0.07 -0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.04 0.03 0.00 0.05 0.03 0.01 11 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.01 0.01 0.06 12 1 0.35 0.21 0.29 0.01 0.00 0.01 0.03 0.02 0.03 13 1 0.12 0.48 0.05 0.00 -0.03 0.01 0.00 0.02 0.01 14 1 0.20 -0.24 0.33 0.01 -0.03 0.02 0.01 -0.01 0.01 15 1 0.24 0.15 0.38 -0.01 -0.01 -0.01 0.02 0.01 0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.07 -0.02 0.04 -0.45 -0.05 0.19 -0.47 -0.04 0.20 21 1 0.04 0.00 0.06 -0.18 -0.39 -0.23 -0.20 -0.38 -0.26 22 1 0.05 0.06 0.03 0.34 -0.08 0.36 -0.33 0.05 -0.34 23 1 0.01 0.07 0.05 -0.26 0.07 0.43 0.26 -0.08 -0.41 49 50 51 A A A Frequencies -- 1798.8561 1807.3074 1858.1763 Red. masses -- 6.5813 6.3721 4.9338 Frc consts -- 12.5474 12.2631 10.0371 IR Inten -- 2.0370 0.9528 2.1695 Raman Activ -- 65.5475 39.3002 4.5870 Depolar (P) -- 0.1450 0.1715 0.7245 Depolar (U) -- 0.2533 0.2928 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.26 -0.14 0.00 0.00 0.00 0.17 0.20 0.13 2 6 0.13 0.32 0.07 0.00 0.00 0.00 -0.15 -0.24 -0.12 3 6 0.17 -0.14 0.28 0.00 0.00 0.00 0.16 -0.05 0.25 4 6 -0.19 0.02 -0.31 0.00 0.00 0.00 -0.15 0.00 -0.25 5 6 0.00 0.00 0.00 0.02 0.48 0.08 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 10 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 11 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.02 0.00 0.03 12 1 0.22 -0.11 0.21 0.00 0.00 0.00 -0.22 0.07 -0.20 13 1 0.08 -0.14 0.10 0.00 0.00 0.00 -0.08 0.42 -0.13 14 1 0.00 0.20 -0.01 0.00 0.00 0.00 -0.09 0.40 -0.15 15 1 0.08 0.29 0.13 0.00 0.00 0.00 0.08 0.25 0.15 16 1 0.00 0.00 0.00 -0.10 0.01 -0.50 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.10 0.08 -0.49 0.00 0.00 0.00 20 1 0.21 -0.12 0.19 0.00 0.00 0.00 -0.17 0.02 -0.06 21 1 0.05 0.02 0.08 0.00 0.00 0.00 -0.04 -0.03 -0.06 22 1 0.07 0.06 0.06 -0.01 0.00 -0.01 0.06 0.02 0.05 23 1 0.05 0.28 0.11 0.01 0.00 -0.01 0.00 0.12 0.13 52 53 54 A A A Frequencies -- 2010.1531 2098.6667 3166.1126 Red. masses -- 12.8843 12.4155 1.0721 Frc consts -- 30.6739 32.2183 6.3322 IR Inten -- 581.8253 61.8886 21.9745 Raman Activ -- 21.5253 82.1585 134.9792 Depolar (P) -- 0.7481 0.2278 0.2375 Depolar (U) -- 0.8559 0.3711 0.3839 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.02 -0.01 -0.06 -0.04 0.00 0.00 0.00 6 6 0.06 0.51 0.30 0.05 0.52 0.25 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 6 -0.04 0.53 -0.20 0.03 -0.57 0.17 0.00 0.00 0.00 9 6 0.00 -0.05 0.01 0.00 0.07 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.06 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.03 0.00 0.00 0.01 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 -0.01 0.01 16 1 0.02 0.07 0.08 0.02 0.12 0.10 0.00 0.00 0.00 17 8 -0.04 -0.34 -0.18 -0.03 -0.30 -0.15 0.00 0.00 0.00 18 8 0.02 -0.36 0.12 -0.02 0.34 -0.11 0.00 0.00 0.00 19 1 -0.01 0.08 -0.07 0.02 -0.13 0.08 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.05 0.15 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.66 -0.24 -0.61 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.14 0.05 -0.06 55 56 57 A A A Frequencies -- 3181.2280 3245.5721 3246.9340 Red. masses -- 1.0658 1.0870 1.0960 Frc consts -- 6.3552 6.7461 6.8077 IR Inten -- 37.6897 35.1120 24.0807 Raman Activ -- 62.8960 97.9010 87.0979 Depolar (P) -- 0.3526 0.2724 0.6857 Depolar (U) -- 0.5214 0.4282 0.8135 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 -0.01 0.02 0.00 -0.06 -0.04 0.01 -0.04 -0.03 11 6 0.00 0.00 0.02 -0.04 0.01 -0.02 0.06 -0.02 0.02 12 1 0.00 -0.02 0.01 0.01 -0.05 0.02 0.00 -0.03 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.01 0.04 -0.02 0.01 -0.05 0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.23 0.17 0.09 0.65 0.44 0.06 0.44 0.30 21 1 0.77 -0.16 -0.44 -0.11 0.01 0.05 -0.21 0.03 0.11 22 1 0.20 -0.07 -0.18 0.01 0.00 -0.02 -0.14 0.05 0.16 23 1 -0.15 0.05 -0.09 0.48 -0.16 0.30 -0.63 0.20 -0.39 58 59 60 A A A Frequencies -- 3340.8252 3348.7564 3366.7385 Red. masses -- 1.0854 1.0869 1.0985 Frc consts -- 7.1373 7.1815 7.3361 IR Inten -- 4.5149 0.9526 23.8548 Raman Activ -- 45.1065 91.8922 41.5982 Depolar (P) -- 0.6192 0.5170 0.4090 Depolar (U) -- 0.7649 0.6816 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.07 0.02 0.00 -0.03 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.02 0.00 0.02 3 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 4 6 0.01 -0.06 0.02 0.00 0.02 -0.01 0.01 -0.04 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 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 1 -0.03 0.16 -0.06 -0.14 0.80 -0.29 -0.04 0.26 -0.09 13 1 0.13 -0.02 0.13 0.30 -0.05 0.30 -0.25 0.04 -0.25 14 1 -0.21 -0.43 -0.29 0.02 0.04 0.03 0.27 0.54 0.38 15 1 -0.13 0.72 -0.27 0.04 -0.23 0.09 -0.09 0.48 -0.18 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.01 0.05 0.04 0.00 0.01 0.01 21 1 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 -0.05 0.01 -0.03 0.02 -0.01 0.01 -0.03 0.01 -0.02 61 62 63 A A A Frequencies -- 3383.0661 3456.1260 3480.7116 Red. masses -- 1.0988 1.0909 1.1103 Frc consts -- 7.4099 7.6771 7.9254 IR Inten -- 7.3031 3.8051 3.0063 Raman Activ -- 142.6708 42.9533 63.7635 Depolar (P) -- 0.1163 0.7462 0.1102 Depolar (U) -- 0.2083 0.8547 0.1985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.04 -0.04 0.01 -0.05 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.04 0.05 0.01 0.04 0.05 10 6 0.00 0.00 0.00 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 1 0.06 -0.34 0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.57 -0.10 0.57 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.32 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.17 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.10 -0.46 0.48 -0.11 0.51 -0.52 17 8 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 1 0.00 0.00 0.00 -0.13 -0.41 -0.60 -0.11 -0.38 -0.54 20 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 1556.485642999.389163552.01772 X 0.99995 0.00936 0.00337 Y -0.00932 0.99989 -0.01115 Z -0.00347 0.01112 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05565 0.02888 0.02438 Rotational constants (GHZ): 1.15950 0.60170 0.50809 Zero-point vibrational energy 507890.0 (Joules/Mol) 121.38862 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.17 41.10 60.24 64.30 82.21 (Kelvin) 125.17 284.44 296.75 464.65 475.77 614.75 759.36 826.87 849.52 897.89 998.29 1034.34 1105.16 1124.91 1215.92 1217.92 1250.42 1293.05 1297.69 1389.25 1420.50 1440.06 1443.12 1590.80 1608.24 1629.68 1634.30 1654.44 1685.07 1699.36 1710.78 1889.94 1901.76 1922.55 1930.06 2016.30 2108.23 2132.95 2175.72 2215.63 2264.91 2356.20 2369.28 2588.15 2600.31 2673.50 2892.16 3019.51 4555.32 4577.07 4669.65 4671.61 4806.70 4818.11 4843.98 4867.47 4972.59 5007.96 Zero-point correction= 0.193445 (Hartree/Particle) Thermal correction to Energy= 0.205284 Thermal correction to Enthalpy= 0.206228 Thermal correction to Gibbs Free Energy= 0.151270 Sum of electronic and zero-point Energies= -605.458058 Sum of electronic and thermal Energies= -605.446219 Sum of electronic and thermal Enthalpies= -605.445275 Sum of electronic and thermal Free Energies= -605.500233 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.818 40.860 115.669 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 31.184 Vibrational 127.040 34.899 43.047 Vibration 1 0.593 1.985 6.180 Vibration 2 0.593 1.984 5.926 Vibration 3 0.594 1.980 5.169 Vibration 4 0.595 1.980 5.040 Vibration 5 0.596 1.975 4.554 Vibration 6 0.601 1.958 3.726 Vibration 7 0.637 1.843 2.154 Vibration 8 0.641 1.831 2.077 Vibration 9 0.708 1.630 1.295 Vibration 10 0.713 1.614 1.257 Vibration 11 0.789 1.411 0.868 Vibration 12 0.883 1.189 0.592 Vibration 13 0.931 1.086 0.495 Vibration 14 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.263469D-69 -69.579271 -160.212191 Total V=0 0.250670D+20 19.399102 44.668082 Vib (Bot) 0.193527D-83 -83.713259 -192.756903 Vib (Bot) 1 0.823885D+01 0.915866 2.108860 Vib (Bot) 2 0.724770D+01 0.860200 1.980685 Vib (Bot) 3 0.494087D+01 0.693804 1.597542 Vib (Bot) 4 0.462811D+01 0.665404 1.532150 Vib (Bot) 5 0.361539D+01 0.558156 1.285201 Vib (Bot) 6 0.236451D+01 0.373741 0.860571 Vib (Bot) 7 0.100948D+01 0.004098 0.009436 Vib (Bot) 8 0.964413D+00 -0.015737 -0.036236 Vib (Bot) 9 0.581054D+00 -0.235784 -0.542912 Vib (Bot) 10 0.564809D+00 -0.248099 -0.571268 Vib (Bot) 11 0.408654D+00 -0.388644 -0.894886 Vib (Bot) 12 0.303648D+00 -0.517630 -1.191888 Vib (Bot) 13 0.266556D+00 -0.574212 -1.322172 Vib (Bot) 14 0.255374D+00 -0.592823 -1.365026 Vib (V=0) 0.184125D+06 5.265113 12.123370 Vib (V=0) 1 0.875401D+01 0.942207 2.169511 Vib (V=0) 2 0.776493D+01 0.890138 2.049617 Vib (V=0) 3 0.546611D+01 0.737678 1.698567 Vib (V=0) 4 0.515505D+01 0.712232 1.639976 Vib (V=0) 5 0.414981D+01 0.618028 1.423061 Vib (V=0) 6 0.291680D+01 0.464906 1.070486 Vib (V=0) 7 0.162652D+01 0.211260 0.486444 Vib (V=0) 8 0.158632D+01 0.200391 0.461417 Vib (V=0) 9 0.126657D+01 0.102628 0.236309 Vib (V=0) 10 0.125433D+01 0.098411 0.226599 Vib (V=0) 11 0.114575D+01 0.059091 0.136063 Vib (V=0) 12 0.108498D+01 0.035422 0.081562 Vib (V=0) 13 0.106661D+01 0.028007 0.064490 Vib (V=0) 14 0.106144D+01 0.025896 0.059627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.145772D+07 6.163673 14.192381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002404 -0.000001327 -0.000005257 2 6 -0.000004164 0.000002695 0.000005416 3 6 0.000006179 -0.000005045 0.000000075 4 6 0.000009313 0.000004806 -0.000006803 5 6 0.000007232 -0.000021012 0.000020833 6 6 -0.000014199 0.000064746 -0.000030227 7 8 -0.000010536 -0.000046392 0.000001052 8 6 0.000015889 -0.000003226 0.000043594 9 6 -0.000005008 0.000003569 -0.000012038 10 6 0.000000753 0.000000748 -0.000002309 11 6 -0.000007953 -0.000001844 0.000001420 12 1 0.000000888 -0.000000233 0.000000427 13 1 0.000002570 0.000001071 -0.000005404 14 1 -0.000003048 0.000001233 0.000000854 15 1 -0.000003441 -0.000000093 0.000003964 16 1 -0.000000438 -0.000002015 -0.000000099 17 8 0.000006261 -0.000015691 0.000001951 18 8 -0.000002689 0.000018314 -0.000020331 19 1 -0.000002181 0.000000471 -0.000001861 20 1 0.000000405 -0.000001359 0.000002150 21 1 -0.000000720 0.000001057 0.000000901 22 1 0.000001789 0.000000256 0.000002782 23 1 0.000000693 -0.000000731 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064746 RMS 0.000013398 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 --- 0.00013 0.00015 0.00033 0.00055 0.00074 Eigenvalues --- 0.00197 0.00293 0.00930 0.01608 0.02240 Eigenvalues --- 0.02296 0.02365 0.04507 0.04735 0.05445 Eigenvalues --- 0.05729 0.05883 0.06147 0.06288 0.06583 Eigenvalues --- 0.07243 0.07380 0.08801 0.09811 0.10012 Eigenvalues --- 0.10412 0.11059 0.13738 0.15820 0.17117 Eigenvalues --- 0.17532 0.18093 0.21209 0.21605 0.25382 Eigenvalues --- 0.26118 0.28178 0.29034 0.30348 0.32979 Eigenvalues --- 0.34480 0.37320 0.40059 0.40775 0.48851 Eigenvalues --- 0.58976 0.63478 0.65962 0.71795 0.78761 Eigenvalues --- 0.81798 0.83880 0.88679 0.90881 0.95179 Eigenvalues --- 1.04301 1.06380 1.11915 1.58073 1.66956 Eigenvalues --- 1.75266 2.05495 2.21249 Angle between quadratic step and forces= 85.83 degrees. Linear search not attempted -- first point. TrRot= -0.000031 -0.000069 0.000038 0.000015 0.000014 0.000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.48819 0.00000 0.00000 0.00119 0.00107 3.48926 Y1 2.25847 0.00000 0.00000 0.00023 0.00027 2.25874 Z1 -1.56636 -0.00001 0.00000 -0.00057 -0.00058 -1.56695 X2 2.20458 0.00000 0.00000 0.00064 0.00057 2.20515 Y2 0.31568 0.00000 0.00000 0.00053 0.00053 0.31621 Z2 -2.47708 0.00001 0.00000 -0.00044 -0.00043 -2.47751 X3 2.70080 0.00001 0.00000 -0.00031 -0.00029 2.70051 Y3 -2.27119 -0.00001 0.00000 0.00048 0.00049 -2.27069 Z3 -1.55778 0.00000 0.00000 -0.00005 -0.00005 -1.55783 X4 4.00412 0.00001 0.00000 -0.00059 -0.00053 4.00359 Y4 -2.65103 0.00000 0.00000 0.00032 0.00037 -2.65065 Z4 0.54210 -0.00001 0.00000 0.00009 0.00007 0.54217 X5 -2.97413 0.00001 0.00000 -0.00049 -0.00045 -2.97458 Y5 -1.33715 -0.00002 0.00000 -0.00028 -0.00044 -1.33759 Z5 2.52763 0.00002 0.00000 0.00028 0.00035 2.52799 X6 -3.52681 -0.00001 0.00000 -0.00016 -0.00013 -3.52694 Y6 -2.02253 0.00006 0.00000 -0.00016 -0.00034 -2.02287 Z6 -0.15941 -0.00003 0.00000 0.00010 0.00019 -0.15922 X7 -3.79874 -0.00001 0.00000 -0.00033 -0.00039 -3.79913 Y7 0.25046 -0.00005 0.00000 -0.00033 -0.00052 0.24994 Z7 -1.45047 0.00000 0.00000 0.00022 0.00031 -1.45016 X8 -3.43614 0.00002 0.00000 -0.00041 -0.00051 -3.43665 Y8 2.27408 0.00000 0.00000 -0.00024 -0.00041 2.27367 Z8 0.18980 0.00004 0.00000 0.00032 0.00040 0.19020 X9 -2.92142 -0.00001 0.00000 -0.00070 -0.00073 -2.92214 Y9 1.14037 0.00000 0.00000 -0.00027 -0.00042 1.13995 Z9 2.72887 -0.00001 0.00000 0.00032 0.00040 2.72927 X10 5.56540 0.00000 0.00000 0.00078 0.00070 5.56611 Y10 1.85585 0.00000 0.00000 -0.00014 -0.00004 1.85581 Z10 0.37265 0.00000 0.00000 -0.00021 -0.00025 0.37240 X11 4.97210 -0.00001 0.00000 0.00001 0.00002 4.97212 Y11 -0.43137 0.00000 0.00000 0.00015 0.00023 -0.43114 Z11 2.08400 0.00000 0.00000 -0.00008 -0.00010 2.08390 X12 3.16297 0.00000 0.00000 0.00194 0.00175 3.16472 Y12 4.13917 0.00000 0.00000 0.00024 0.00027 4.13944 Z12 -2.25210 0.00000 0.00000 -0.00090 -0.00090 -2.25300 X13 0.78380 0.00000 0.00000 0.00099 0.00089 0.78469 Y13 0.56698 0.00000 0.00000 0.00081 0.00076 0.56775 Z13 -3.89864 -0.00001 0.00000 -0.00075 -0.00073 -3.89937 X14 1.94747 0.00000 0.00000 -0.00089 -0.00084 1.94663 Y14 -3.82283 0.00000 0.00000 0.00061 0.00060 -3.82222 Z14 -2.62261 0.00000 0.00000 0.00017 0.00018 -2.62243 X15 4.34193 0.00000 0.00000 -0.00143 -0.00130 4.34063 Y15 -4.52516 0.00000 0.00000 0.00030 0.00037 -4.52479 Z15 1.24093 0.00000 0.00000 0.00046 0.00044 1.24138 X16 -2.67862 0.00000 0.00000 -0.00057 -0.00047 -2.67908 Y16 -2.73283 0.00000 0.00000 -0.00033 -0.00049 -2.73332 Z16 3.94596 0.00000 0.00000 0.00024 0.00032 3.94628 X17 -3.73170 0.00001 0.00000 0.00035 0.00043 -3.73127 Y17 -4.02757 -0.00002 0.00000 -0.00027 -0.00046 -4.02803 Z17 -1.14195 0.00000 0.00000 0.00015 0.00024 -1.14171 X18 -3.56495 0.00000 0.00000 -0.00035 -0.00052 -3.56548 Y18 4.41782 0.00002 0.00000 -0.00029 -0.00047 4.41734 Z18 -0.45200 -0.00002 0.00000 0.00009 0.00018 -0.45182 X19 -2.57738 0.00000 0.00000 -0.00100 -0.00104 -2.57842 Y19 2.27388 0.00000 0.00000 -0.00024 -0.00039 2.27349 Z19 4.35524 0.00000 0.00000 0.00036 0.00044 4.35567 X20 5.81456 0.00000 0.00000 0.00102 0.00090 5.81546 Y20 3.53493 0.00000 0.00000 -0.00012 -0.00001 3.53492 Z20 1.51695 0.00000 0.00000 -0.00029 -0.00033 1.51661 X21 7.33267 0.00000 0.00000 0.00086 0.00077 7.33344 Y21 1.52000 0.00000 0.00000 -0.00063 -0.00047 1.51953 Z21 -0.62399 0.00000 0.00000 0.00009 0.00003 -0.62396 X22 3.53008 0.00000 0.00000 0.00018 0.00019 3.53027 Y22 0.10011 0.00000 0.00000 0.00067 0.00071 0.10082 Z22 3.45293 0.00000 0.00000 -0.00010 -0.00011 3.45282 X23 6.64551 0.00000 0.00000 -0.00015 -0.00011 6.64540 Y23 -0.96698 0.00000 0.00000 -0.00028 -0.00014 -0.96713 Z23 3.13419 0.00000 0.00000 -0.00002 -0.00008 3.13411 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001752 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.864084D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RHF|3-21G|C10H10O3|SL4911|01-Dec-2 013|0||# freq rhf/3-21g geom=connectivity||TS_HF_IRC_ENDO_Reactants_Fr eq||0,1|C,1.84587133,1.19513308,-0.82888384|C,1.16661467,0.16705091,-1 .31081247|C,1.42920202,-1.20186036,-0.82434011|C,2.1188898,-1.40286332 ,0.28686518|C,-1.57384437,-0.70758852,1.33756675|C,-1.86630511,-1.0702 7913,-0.08435455|O,-2.01020726,0.13253639,-0.76755738|C,-1.81832615,1. 20339273,0.10043583|C,-1.54594759,0.60345854,1.44405785|C,2.94508529,0 .98207356,0.19719743|C,2.63112061,-0.22827367,1.10280649|H,1.67377094, 2.19035626,-1.19176122|H,0.41477003,0.30003538,-2.06307112|H,1.0305565 9,-2.02295297,-1.3878262|H,2.29764988,-2.39461188,0.65667424|H,-1.4174 6335,-1.44615303,2.08811138|O,-1.97473292,-2.13129974,-0.60429499|O,-1 .88649252,2.33780729,-0.23918959|H,-1.36389,1.20328553,2.30469139|H,3. 07693221,1.87060537,0.80273341|H,3.88028219,0.80435076,-0.33019891|H,1 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.00001569,-0.00000195,0.00000269,-0.00001831,0.00002033,0.00000218,-0. 00000047,0.00000186,-0.00000040,0.00000136,-0.00000215,0.00000072,-0.0 0000106,-0.00000090,-0.00000179,-0.00000026,-0.00000278,-0.00000069,0. 00000073,0.00000109|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 16:41:06 2013.